Entering Gaussian System, Link 0=g16 Initial command: /uwahpc/centos8/apps/gaussian/gau16/g16/l1.exe "/tmp/mgraneri/run_gaussian/16119/Gau-2837489.inp" -scrdir="/tmp/mgraneri/run_gaussian/16119/" Entering Link 1 = /uwahpc/centos8/apps/gaussian/gau16/g16/l1.exe PID= 2837490. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 14-Sep-2021 ****************************************** %chk=ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk %nproc=12 Will use up to 12 processors via shared memory. %mem=20000MB ---------------------------------------------------------------------- #n B3LYP gen integral=superfine empiricaldispersion=GD3 opt=(vtight,ma xcycle=100) freq=anharmonic symm=loose ---------------------------------------------------------------------- 1/6=100,7=1,18=20,19=15,26=5,38=1,80=1/1,3; 2/9=110,12=2,17=4,18=3,40=1/2; 3/5=7,11=2,25=1,30=1,71=1,74=-5,75=-7,124=31/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=100,7=1,18=20,19=15,26=5,80=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,75=-7,82=7,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=100,7=1,18=20,19=15,26=5,80=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------------------- Methylamine-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPP D ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S H 1 B1 H 1 B2 2 A2 N 2 B3 1 A3 3 D3 0 H 4 B4 2 A4 1 D4 0 H 4 B5 5 A5 2 D5 0 C 4 B6 2 A6 1 D6 0 H 7 B7 4 A7 2 D7 0 H 7 B8 4 A8 2 D8 0 H 7 B9 4 A9 2 D9 0 Variables: B1 1.36126 B2 1.34132 A2 93.21023 B3 2.08544 A3 166.95273 D3 180. B4 1.01196 A4 113.76995 D4 -118.31905 B5 1.01196 A5 107.34484 D5 126.79568 B6 1.46573 A6 99.21378 D6 0. B7 1.09546 A7 114.61529 D7 180. B8 1.09015 A8 109.09914 D8 -58.49191 B9 1.09015 A9 109.09914 D9 58.49191 Add virtual bond connecting atoms N4 and H2 Dist= 3.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3613 estimate D2E/DX2 ! ! R2 R(1,3) 1.3413 estimate D2E/DX2 ! ! R3 R(2,4) 2.0854 estimate D2E/DX2 ! ! R4 R(4,5) 1.012 estimate D2E/DX2 ! ! R5 R(4,6) 1.012 estimate D2E/DX2 ! ! R6 R(4,7) 1.4657 estimate D2E/DX2 ! ! R7 R(7,8) 1.0955 estimate D2E/DX2 ! ! R8 R(7,9) 1.0902 estimate D2E/DX2 ! ! R9 R(7,10) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,3) 93.2102 estimate D2E/DX2 ! ! A2 A(2,4,5) 113.77 estimate D2E/DX2 ! ! A3 A(2,4,6) 113.77 estimate D2E/DX2 ! ! A4 A(2,4,7) 99.2138 estimate D2E/DX2 ! ! A5 A(5,4,6) 107.3448 estimate D2E/DX2 ! ! A6 A(5,4,7) 111.3461 estimate D2E/DX2 ! ! A7 A(6,4,7) 111.3461 estimate D2E/DX2 ! ! A8 A(4,7,8) 114.6153 estimate D2E/DX2 ! ! A9 A(4,7,9) 109.0991 estimate D2E/DX2 ! ! A10 A(4,7,10) 109.0991 estimate D2E/DX2 ! ! A11 A(8,7,9) 108.2211 estimate D2E/DX2 ! ! A12 A(8,7,10) 108.2211 estimate D2E/DX2 ! ! A13 A(9,7,10) 107.3434 estimate D2E/DX2 ! ! A14 L(1,2,4,9,-1) 167.9881 estimate D2E/DX2 ! ! A15 L(1,2,4,9,-2) 173.7063 estimate D2E/DX2 ! ! D1 D(3,1,4,5) 63.8113 estimate D2E/DX2 ! ! D2 D(3,1,4,6) -63.8113 estimate D2E/DX2 ! ! D3 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(2,4,7,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,4,7,9) -58.4919 estimate D2E/DX2 ! ! D6 D(2,4,7,10) 58.4919 estimate D2E/DX2 ! ! D7 D(5,4,7,8) -59.8806 estimate D2E/DX2 ! ! D8 D(5,4,7,9) 61.6274 estimate D2E/DX2 ! ! D9 D(5,4,7,10) 178.6113 estimate D2E/DX2 ! ! D10 D(6,4,7,8) 59.8806 estimate D2E/DX2 ! ! D11 D(6,4,7,9) -178.6113 estimate D2E/DX2 ! ! D12 D(6,4,7,10) -61.6274 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.361259 3 1 0 1.339212 0.000000 -0.075113 4 7 0 -0.470797 0.000000 3.392857 5 1 0 -0.134890 0.815277 3.889393 6 1 0 -0.134890 -0.815277 3.889393 7 6 0 -1.933251 0.000000 3.294862 8 1 0 -2.455099 0.000000 4.258040 9 1 0 -2.253160 0.878264 2.733847 10 1 0 -2.253160 -0.878264 2.733847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.361259 0.000000 3 H 1.341317 1.963836 0.000000 4 N 3.425365 2.085435 3.911898 0.000000 5 H 3.976211 2.659763 4.307548 1.011958 0.000000 6 H 3.976211 2.659763 4.307548 1.011958 1.630555 7 C 3.820154 2.734279 4.697419 1.465733 2.062098 8 H 4.915122 3.797217 5.759602 2.164717 2.486755 9 H 3.649931 2.780661 4.644000 2.093432 2.413778 10 H 3.649931 2.780661 4.644000 2.093432 2.947955 6 7 8 9 10 6 H 0.000000 7 C 2.062098 0.000000 8 H 2.486755 1.095463 0.000000 9 H 2.947955 1.090150 1.770676 0.000000 10 H 2.413778 1.090150 1.770676 1.756528 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146529 1.419384 -0.000000 2 1 0 0.000000 0.685561 -0.000000 3 1 0 -0.487857 2.587836 -0.000000 4 7 0 1.457331 -0.806157 0.000000 5 1 0 2.056623 -0.790908 0.815277 6 1 0 2.056623 -0.790908 -0.815277 7 6 0 0.586420 -1.985092 0.000000 8 1 0 1.116348 -2.943850 0.000000 9 1 0 -0.058554 -1.952108 0.878264 10 1 0 -0.058554 -1.952108 -0.878264 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2474044 2.3736591 2.1886618 General basis read from cards: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0507092730 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0465477585 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.32D-07 NBFU= 265 169 ExpMin= 2.57D-02 ExpMax= 1.27D+06 ExpMxC= 1.45D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361855587 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.83202 -14.31926 -10.20210 -7.91452 -5.87739 Alpha occ. eigenvalues -- -5.87433 -5.86953 -0.89680 -0.71694 -0.67838 Alpha occ. eigenvalues -- -0.51273 -0.46361 -0.43176 -0.41140 -0.38702 Alpha occ. eigenvalues -- -0.34798 -0.26217 -0.24357 Alpha virt. eigenvalues -- -0.01362 0.01101 0.01246 0.03062 0.03131 Alpha virt. eigenvalues -- 0.04474 0.05573 0.06002 0.08119 0.08556 Alpha virt. eigenvalues -- 0.09860 0.09955 0.10667 0.11811 0.13128 Alpha virt. eigenvalues -- 0.14247 0.14753 0.14967 0.16166 0.17402 Alpha virt. eigenvalues -- 0.18791 0.19291 0.19659 0.20490 0.20922 Alpha virt. eigenvalues -- 0.21655 0.22702 0.24159 0.25725 0.25799 Alpha virt. eigenvalues -- 0.26409 0.26708 0.27586 0.28339 0.28715 Alpha virt. eigenvalues -- 0.29351 0.30002 0.30734 0.31097 0.31604 Alpha virt. eigenvalues -- 0.31956 0.33497 0.35083 0.35476 0.36142 Alpha virt. eigenvalues -- 0.37191 0.37259 0.37492 0.38725 0.39662 Alpha virt. eigenvalues -- 0.40399 0.41761 0.43678 0.45303 0.46071 Alpha virt. eigenvalues -- 0.47141 0.47214 0.49500 0.50134 0.50805 Alpha virt. eigenvalues -- 0.51886 0.53257 0.53827 0.56489 0.56899 Alpha virt. eigenvalues -- 0.59948 0.61718 0.62925 0.65522 0.68786 Alpha virt. eigenvalues -- 0.69433 0.69896 0.73483 0.77399 0.78034 Alpha virt. eigenvalues -- 0.80367 0.80970 0.82210 0.83616 0.83727 Alpha virt. eigenvalues -- 0.85148 0.85969 0.88701 0.90400 0.94605 Alpha virt. eigenvalues -- 0.95440 0.96006 0.98564 0.98875 1.00136 Alpha virt. eigenvalues -- 1.02855 1.05447 1.06018 1.06619 1.07969 Alpha virt. eigenvalues -- 1.09221 1.09740 1.10692 1.13097 1.14572 Alpha virt. eigenvalues -- 1.15435 1.16750 1.17031 1.18038 1.19532 Alpha virt. eigenvalues -- 1.20627 1.21946 1.22558 1.25416 1.26210 Alpha virt. eigenvalues -- 1.27936 1.31190 1.31421 1.32123 1.32392 Alpha virt. eigenvalues -- 1.35630 1.37293 1.43598 1.43708 1.44799 Alpha virt. eigenvalues -- 1.46743 1.50590 1.53186 1.56670 1.60797 Alpha virt. eigenvalues -- 1.69267 1.69474 1.77126 1.78510 1.84225 Alpha virt. eigenvalues -- 1.85180 1.89586 1.90891 1.93454 1.98682 Alpha virt. eigenvalues -- 2.00127 2.01339 2.02859 2.07502 2.10365 Alpha virt. eigenvalues -- 2.13774 2.14992 2.16394 2.19628 2.22406 Alpha virt. eigenvalues -- 2.23538 2.26383 2.27752 2.29606 2.30426 Alpha virt. eigenvalues -- 2.32228 2.33705 2.37229 2.38045 2.41704 Alpha virt. eigenvalues -- 2.42312 2.43416 2.47569 2.48453 2.49833 Alpha virt. eigenvalues -- 2.50298 2.54002 2.55986 2.56875 2.57616 Alpha virt. eigenvalues -- 2.62024 2.63045 2.64383 2.67953 2.69186 Alpha virt. eigenvalues -- 2.70523 2.71462 2.74615 2.80180 2.80413 Alpha virt. eigenvalues -- 2.80953 2.82416 2.82494 2.85045 2.88376 Alpha virt. eigenvalues -- 2.88520 2.90601 2.92129 2.92567 2.94308 Alpha virt. eigenvalues -- 2.94460 2.98446 3.00825 3.01474 3.05034 Alpha virt. eigenvalues -- 3.07272 3.08559 3.09570 3.13136 3.14268 Alpha virt. eigenvalues -- 3.14921 3.19215 3.19842 3.22223 3.25405 Alpha virt. eigenvalues -- 3.26010 3.28257 3.31326 3.31546 3.33811 Alpha virt. eigenvalues -- 3.35869 3.38894 3.39412 3.39915 3.45825 Alpha virt. eigenvalues -- 3.46848 3.51367 3.52244 3.52864 3.54074 Alpha virt. eigenvalues -- 3.58311 3.63361 3.69979 3.73574 3.77790 Alpha virt. eigenvalues -- 3.78852 3.79328 3.85359 3.86901 3.89408 Alpha virt. eigenvalues -- 3.96253 3.96378 3.99870 4.03658 4.07472 Alpha virt. eigenvalues -- 4.11707 4.14848 4.16744 4.28859 4.29103 Alpha virt. eigenvalues -- 4.31270 4.37398 4.39304 4.45883 4.52963 Alpha virt. eigenvalues -- 4.70313 5.03491 5.07532 5.16361 5.34507 Alpha virt. eigenvalues -- 5.39103 5.40965 5.48867 5.57175 5.71037 Alpha virt. eigenvalues -- 5.73075 5.80152 5.80597 5.80990 5.82207 Alpha virt. eigenvalues -- 5.82539 5.85136 5.88941 5.91105 5.93534 Alpha virt. eigenvalues -- 5.93582 5.96791 6.00367 6.06658 6.11139 Alpha virt. eigenvalues -- 6.15386 6.16118 6.19242 6.22191 6.23189 Alpha virt. eigenvalues -- 6.24830 6.30643 6.34492 6.34719 6.36357 Alpha virt. eigenvalues -- 6.44237 6.48302 6.49688 6.52950 6.54459 Alpha virt. eigenvalues -- 6.58367 6.59493 6.60895 6.66054 6.71670 Alpha virt. eigenvalues -- 6.72055 6.77311 6.83393 6.85482 6.86072 Alpha virt. eigenvalues -- 6.91715 6.93979 6.97671 7.06166 7.06740 Alpha virt. eigenvalues -- 7.11630 7.14421 7.16888 7.22695 7.24194 Alpha virt. eigenvalues -- 7.24396 7.32349 7.36678 7.36952 7.44646 Alpha virt. eigenvalues -- 7.45498 7.47638 7.47788 7.50538 7.56378 Alpha virt. eigenvalues -- 7.57849 7.59896 7.60162 7.64806 7.73994 Alpha virt. eigenvalues -- 7.74996 7.76904 7.77207 7.78800 7.85181 Alpha virt. eigenvalues -- 7.91682 7.92248 7.94379 7.96734 8.00927 Alpha virt. eigenvalues -- 8.01022 8.01921 8.03287 8.04995 8.06666 Alpha virt. eigenvalues -- 8.07166 8.09465 8.13918 8.16511 8.19798 Alpha virt. eigenvalues -- 8.20230 8.23243 8.23925 8.27589 8.30324 Alpha virt. eigenvalues -- 8.32041 8.34061 8.38177 8.41374 8.42831 Alpha virt. eigenvalues -- 8.45188 8.45988 8.50716 8.52088 8.54746 Alpha virt. eigenvalues -- 8.55740 8.59230 8.61249 8.67094 8.69843 Alpha virt. eigenvalues -- 8.70564 8.76641 8.82853 8.84008 8.85895 Alpha virt. eigenvalues -- 8.86774 8.88059 8.89418 8.89553 8.93155 Alpha virt. eigenvalues -- 8.95786 8.96804 9.00993 9.08333 9.09353 Alpha virt. eigenvalues -- 9.14391 9.15744 9.36345 9.40231 9.43301 Alpha virt. eigenvalues -- 9.53254 9.65696 9.70377 9.71389 9.76810 Alpha virt. eigenvalues -- 9.78347 9.88466 9.89250 9.93382 9.95220 Alpha virt. eigenvalues -- 10.03075 10.06996 10.24608 10.39178 10.40282 Alpha virt. eigenvalues -- 10.47261 10.55714 10.65274 10.70560 10.92065 Alpha virt. eigenvalues -- 11.26904 11.39491 11.67284 11.76742 11.77266 Alpha virt. eigenvalues -- 11.90939 12.02354 12.15516 13.30325 14.64168 Alpha virt. eigenvalues -- 15.14153 24.72504 28.74034 29.01684 29.10855 Alpha virt. eigenvalues -- 29.16961 38.27630 84.14568 148.08363 197.59318 Alpha virt. eigenvalues -- 451.16176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604489 0.316190 0.353843 -0.005373 -0.000548 -0.000548 2 H 0.316190 0.493224 -0.008783 0.058940 -0.005619 -0.005619 3 H 0.353843 -0.008783 0.593986 0.006064 -0.000171 -0.000171 4 N -0.005373 0.058940 0.006064 6.651676 0.300362 0.300362 5 H -0.000548 -0.005619 -0.000171 0.300362 0.576411 0.005964 6 H -0.000548 -0.005619 -0.000171 0.300362 0.005964 0.576411 7 C 0.003619 -0.012749 -0.001024 0.271160 -0.041460 -0.041460 8 H 0.000272 0.002021 0.000023 -0.054536 0.002759 0.002759 9 H 0.001037 -0.000186 0.000072 -0.054269 -0.013937 -0.001240 10 H 0.001037 -0.000186 0.000072 -0.054269 -0.001240 -0.013937 7 8 9 10 1 S 0.003619 0.000272 0.001037 0.001037 2 H -0.012749 0.002021 -0.000186 -0.000186 3 H -0.001024 0.000023 0.000072 0.000072 4 N 0.271160 -0.054536 -0.054269 -0.054269 5 H -0.041460 0.002759 -0.013937 -0.001240 6 H -0.041460 0.002759 -0.001240 -0.013937 7 C 4.611637 0.395873 0.415996 0.415996 8 H 0.395873 0.646633 -0.017066 -0.017066 9 H 0.415996 -0.017066 0.633353 -0.013553 10 H 0.415996 -0.017066 -0.013553 0.633353 Mulliken charges: 1 1 S -0.274017 2 H 0.162766 3 H 0.056089 4 N -0.420118 5 H 0.177478 6 H 0.177478 7 C -0.017588 8 H 0.038329 9 H 0.049792 10 H 0.049792 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.055162 4 N -0.065162 7 C 0.120324 Electronic spatial extent (au): = 547.1637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5632 Y= -1.6459 Z= -0.0000 Tot= 3.0461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4025 YY= -26.1298 ZZ= -29.5802 XY= 0.2644 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3017 YY= 1.5743 ZZ= -1.8760 XY= 0.2644 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4163 YYY= 5.8091 ZZZ= 0.0000 XYY= 2.8676 XXY= -5.7328 XXZ= -0.0000 XZZ= 6.7182 YZZ= -5.4214 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8290 YYYY= -421.3063 ZZZZ= -51.2442 XXXY= 115.8045 XXXZ= -0.0000 YYYX= 113.4755 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6547 XXZZ= -48.0066 YYZZ= -88.5592 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4067 N-N= 1.020465477585D+02 E-N=-1.377091007241D+03 KE= 4.941749129466D+02 Symmetry A' KE= 4.507205663158D+02 Symmetry A" KE= 4.345434663078D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000255446 -0.000000000 0.000187771 2 1 0.000019574 0.000000000 -0.000227638 3 1 -0.000257780 0.000000000 0.000010699 4 7 0.000443286 0.000000000 0.000551993 5 1 -0.000254425 -0.000505466 -0.000289259 6 1 -0.000254425 0.000505466 -0.000289259 7 6 -0.000460837 0.000000000 -0.000026072 8 1 0.000228605 0.000000000 -0.000465603 9 1 0.000140278 -0.000430205 0.000273684 10 1 0.000140278 0.000430205 0.000273684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551993 RMS 0.000292671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633610 RMS 0.000220668 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00822 0.03751 Eigenvalues --- 0.05501 0.05887 0.06145 0.06384 0.09118 Eigenvalues --- 0.12427 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24791 0.26317 0.34189 0.34795 Eigenvalues --- 0.34795 0.36256 0.45646 0.45646 RFO step: Lambda=-4.80720522D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00263341 RMS(Int)= 0.00000597 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 5.98D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57241 -0.00020 0.00000 -0.00080 -0.00080 2.57161 R2 2.53472 -0.00026 0.00000 -0.00098 -0.00098 2.53374 R3 3.94090 0.00003 0.00000 0.00086 0.00086 3.94176 R4 1.91232 -0.00063 0.00000 -0.00139 -0.00147 1.91086 R5 1.91232 -0.00063 0.00000 -0.00139 -0.00147 1.91086 R6 2.76983 -0.00005 0.00000 -0.00014 -0.00014 2.76969 R7 2.07012 -0.00052 0.00000 -0.00152 -0.00152 2.06861 R8 2.06009 -0.00053 0.00000 -0.00152 -0.00151 2.05857 R9 2.06009 -0.00053 0.00000 -0.00152 -0.00151 2.05857 A1 1.62683 0.00001 0.00000 0.00006 0.00006 1.62688 A2 1.98566 0.00001 0.00000 0.00022 0.00013 1.98579 A3 1.98566 0.00001 0.00000 0.00022 0.00013 1.98579 A4 1.73161 0.00005 0.00000 0.00038 0.00038 1.73199 A5 1.87352 0.00002 0.00000 0.00002 0.00011 1.87363 A6 1.94336 -0.00005 0.00000 -0.00044 -0.00039 1.94297 A7 1.94336 -0.00005 0.00000 -0.00044 -0.00039 1.94297 A8 2.00041 0.00002 0.00000 0.00015 0.00015 2.00056 A9 1.90414 0.00001 0.00000 0.00008 0.00005 1.90419 A10 1.90414 0.00001 0.00000 0.00008 0.00005 1.90419 A11 1.88881 -0.00002 0.00000 -0.00012 -0.00001 1.88881 A12 1.88881 -0.00002 0.00000 -0.00012 -0.00001 1.88881 A13 1.87350 -0.00001 0.00000 -0.00010 -0.00027 1.87323 A14 2.93194 -0.00001 0.00000 -0.00582 -0.00565 2.92629 A15 3.03175 -0.00000 0.00000 -0.00198 -0.00248 3.02927 D1 1.11372 0.00002 0.00000 0.00127 0.00123 1.11494 D2 -1.11372 -0.00002 0.00000 -0.00123 -0.00123 -1.11494 D3 3.14159 0.00000 0.00000 -0.00004 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02088 0.00000 0.00000 0.00002 0.00013 -1.02075 D6 1.02088 -0.00000 0.00000 -0.00001 -0.00013 1.02075 D7 -1.04511 0.00002 0.00000 0.00028 0.00019 -1.04492 D8 1.07560 0.00002 0.00000 0.00029 0.00032 1.07592 D9 3.11735 0.00002 0.00000 0.00026 0.00006 3.11742 D10 1.04511 -0.00002 0.00000 -0.00028 -0.00019 1.04492 D11 -3.11735 -0.00002 0.00000 -0.00026 -0.00006 -3.11742 D12 -1.07560 -0.00002 0.00000 -0.00029 -0.00032 -1.07592 Item Value Threshold Converged? Maximum Force 0.000634 0.000002 NO RMS Force 0.000221 0.000001 NO Maximum Displacement 0.007425 0.000006 NO RMS Displacement 0.002628 0.000004 NO Predicted change in Energy=-2.393454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.001895 -0.000000 0.002080 2 1 0 0.003929 -0.000000 1.362903 3 1 0 1.336460 -0.000000 -0.078813 4 7 0 -0.470536 -0.000000 3.394114 5 1 0 -0.135948 0.814684 3.890933 6 1 0 -0.135948 -0.814684 3.890933 7 6 0 -1.932778 -0.000000 3.294113 8 1 0 -2.455710 -0.000000 4.255790 9 1 0 -2.251726 0.877533 2.732963 10 1 0 -2.251726 -0.877533 2.732963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360835 0.000000 3 H 1.340798 1.963207 0.000000 4 N 3.424255 2.085890 3.914902 0.000000 5 H 3.975532 2.659739 4.311679 1.011182 0.000000 6 H 3.975532 2.659739 4.311679 1.011182 1.629369 7 C 3.816515 2.735033 4.697291 1.465657 2.061190 8 H 4.910729 3.797186 5.759283 2.164117 2.485584 9 H 3.645480 2.781207 4.642330 2.092803 2.412750 10 H 3.645480 2.781207 4.642330 2.092803 2.946355 6 7 8 9 10 6 H 0.000000 7 C 2.061190 0.000000 8 H 2.485584 1.094661 0.000000 9 H 2.946355 1.089349 1.769372 0.000000 10 H 2.412750 1.089349 1.769372 1.755065 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.152524 1.412653 -0.000000 2 1 0 -0.000000 0.689079 -0.000000 3 1 0 -0.504383 2.586387 -0.000000 4 7 0 1.461647 -0.799050 0.000000 5 1 0 2.060396 -0.782406 0.814684 6 1 0 2.060396 -0.782406 -0.814684 7 6 0 0.594394 -1.980584 0.000000 8 1 0 1.126723 -2.937093 0.000000 9 1 0 -0.050319 -1.949579 0.877533 10 1 0 -0.050319 -1.949579 -0.877533 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2449274 2.3768225 2.1912385 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0969856734 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0928204680 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.000000 -0.002338 Ang= -0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857888 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000037056 -0.000000000 0.000036167 2 1 -0.000049051 0.000000000 -0.000061341 3 1 0.000004299 0.000000000 -0.000023208 4 7 0.000067835 -0.000000000 0.000046418 5 1 0.000000994 0.000026718 0.000012892 6 1 0.000000994 -0.000026718 0.000012892 7 6 -0.000087045 0.000000000 -0.000039578 8 1 0.000022769 -0.000000000 -0.000011311 9 1 0.000001075 0.000001337 0.000013535 10 1 0.000001075 -0.000001337 0.000013535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087045 RMS 0.000030598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063511 RMS 0.000020914 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.30D-06 DEPred=-2.39D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-03 DXNew= 5.0454D-01 2.2356D-02 Trust test= 9.61D-01 RLast= 7.45D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.00258 0.00822 0.03686 Eigenvalues --- 0.05500 0.05915 0.06145 0.06385 0.09072 Eigenvalues --- 0.12419 0.15828 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.24636 0.26333 0.32896 0.34537 Eigenvalues --- 0.34795 0.36752 0.44882 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.27629799D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.97609 1.97609 Iteration 1 RMS(Cart)= 0.00760966 RMS(Int)= 0.00004783 Iteration 2 RMS(Cart)= 0.00006301 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 ClnCor: largest displacement from symmetrization is 1.91D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57161 -0.00001 0.00158 -0.00178 -0.00020 2.57141 R2 2.53374 0.00001 0.00194 -0.00210 -0.00016 2.53358 R3 3.94176 0.00005 -0.00170 0.00300 0.00130 3.94306 R4 1.91086 0.00003 0.00290 -0.00311 0.00004 1.91090 R5 1.91086 0.00003 0.00290 -0.00311 0.00004 1.91090 R6 2.76969 0.00006 0.00028 -0.00014 0.00014 2.76983 R7 2.06861 -0.00002 0.00300 -0.00333 -0.00034 2.06827 R8 2.05857 -0.00001 0.00299 -0.00329 -0.00031 2.05826 R9 2.05857 -0.00001 0.00299 -0.00329 -0.00031 2.05826 A1 1.62688 0.00006 -0.00012 0.00047 0.00035 1.62724 A2 1.98579 0.00001 -0.00025 0.00034 0.00039 1.98617 A3 1.98579 0.00001 -0.00025 0.00034 0.00039 1.98617 A4 1.73199 -0.00001 -0.00075 0.00070 -0.00005 1.73194 A5 1.87363 0.00001 -0.00022 0.00034 -0.00015 1.87348 A6 1.94297 -0.00001 0.00076 -0.00091 -0.00030 1.94267 A7 1.94297 -0.00001 0.00076 -0.00090 -0.00030 1.94267 A8 2.00056 -0.00003 -0.00029 0.00012 -0.00017 2.00040 A9 1.90419 0.00001 -0.00010 0.00017 0.00017 1.90436 A10 1.90419 0.00001 -0.00010 0.00017 0.00017 1.90436 A11 1.88881 0.00000 0.00002 -0.00004 -0.00037 1.88844 A12 1.88881 0.00000 0.00002 -0.00004 -0.00037 1.88844 A13 1.87323 0.00001 0.00052 -0.00043 0.00061 1.87384 A14 2.92629 0.00005 0.01117 0.00525 0.01587 2.94217 A15 3.02927 0.00002 0.00489 0.00060 0.00711 3.03638 D1 1.11494 0.00000 -0.00242 -0.00043 -0.00271 1.11224 D2 -1.11494 -0.00000 0.00242 0.00032 0.00271 -1.11224 D3 3.14159 0.00000 0.00000 0.00011 0.00000 3.14159 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02075 -0.00001 -0.00026 0.00016 -0.00046 -1.02121 D6 1.02075 0.00001 0.00026 -0.00017 0.00046 1.02121 D7 -1.04492 -0.00000 -0.00038 0.00039 0.00029 -1.04463 D8 1.07592 -0.00001 -0.00063 0.00055 -0.00017 1.07576 D9 3.11742 0.00001 -0.00012 0.00023 0.00076 3.11817 D10 1.04492 0.00000 0.00038 -0.00040 -0.00029 1.04463 D11 -3.11742 -0.00001 0.00012 -0.00023 -0.00076 -3.11817 D12 -1.07592 0.00001 0.00063 -0.00056 0.00017 -1.07576 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.018839 0.000006 NO RMS Displacement 0.007600 0.000004 NO Predicted change in Energy=-3.628850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.005165 -0.000000 -0.004252 2 1 0 -0.006040 -0.000000 1.356431 3 1 0 1.344320 -0.000000 -0.068858 4 7 0 -0.471466 -0.000000 3.390440 5 1 0 -0.134947 0.814657 3.886043 6 1 0 -0.134947 -0.814657 3.886043 7 6 0 -1.934214 -0.000000 3.296977 8 1 0 -2.452593 -0.000000 4.260914 9 1 0 -2.255823 0.877596 2.737769 10 1 0 -2.255823 -0.877596 2.737769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360729 0.000000 3 H 1.340713 1.963395 0.000000 4 N 3.427989 2.086579 3.906894 0.000000 5 H 3.977146 2.660680 4.300365 1.011204 0.000000 6 H 3.977146 2.660680 4.300365 1.011204 1.629314 7 C 3.828748 2.735613 4.698685 1.465731 2.061074 8 H 4.922623 3.797584 5.758774 2.163929 2.485090 9 H 3.660728 2.782049 4.648480 2.092865 2.412594 10 H 3.660728 2.782049 4.648480 2.092865 2.946247 6 7 8 9 10 6 H 0.000000 7 C 2.061074 0.000000 8 H 2.485090 1.094481 0.000000 9 H 2.946247 1.089184 1.768859 0.000000 10 H 2.412594 1.089184 1.768859 1.755193 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.132543 1.434786 -0.000000 2 1 0 -0.000000 0.680512 -0.000000 3 1 0 -0.453497 2.590816 -0.000000 4 7 0 1.447350 -0.822482 0.000000 5 1 0 2.046318 -0.812183 0.814657 6 1 0 2.046318 -0.812183 -0.814657 7 6 0 0.568365 -1.995406 0.000000 8 1 0 1.091246 -2.956908 0.000000 9 1 0 -0.075667 -1.958408 0.877596 10 1 0 -0.075667 -1.958408 -0.877596 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2906618 2.3662613 2.1827432 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0131471279 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0089991023 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999971 0.000000 -0.000000 0.007679 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857115 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000141893 0.000000000 -0.000042607 2 1 0.000156984 -0.000000000 -0.000004332 3 1 0.000042564 -0.000000000 0.000046154 4 7 -0.000013158 -0.000000000 0.000004689 5 1 0.000016051 0.000020442 -0.000010716 6 1 0.000016051 -0.000020442 -0.000010716 7 6 -0.000011014 -0.000000000 0.000074968 8 1 -0.000031730 0.000000000 0.000105188 9 1 -0.000016928 0.000058727 -0.000081314 10 1 -0.000016928 -0.000058727 -0.000081314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156984 RMS 0.000055026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125501 RMS 0.000046551 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.73D-07 DEPred=-3.63D-07 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.80D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00822 0.00882 0.03241 Eigenvalues --- 0.05213 0.05502 0.06043 0.06378 0.08944 Eigenvalues --- 0.12444 0.15881 0.15937 0.16000 0.16000 Eigenvalues --- 0.16798 0.22842 0.25979 0.29377 0.34418 Eigenvalues --- 0.34795 0.37099 0.45646 0.45804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.85056836D-06. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34790 0.41287 0.23923 Iteration 1 RMS(Cart)= 0.00584915 RMS(Int)= 0.00002916 Iteration 2 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 ClnCor: largest displacement from symmetrization is 9.66D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57141 -0.00000 0.00032 -0.00039 -0.00007 2.57134 R2 2.53358 0.00004 0.00034 -0.00032 0.00002 2.53360 R3 3.94306 0.00001 -0.00105 0.00169 0.00064 3.94370 R4 1.91090 0.00002 0.00032 -0.00041 -0.00022 1.91068 R5 1.91090 0.00002 0.00032 -0.00041 -0.00022 1.91068 R6 2.76983 0.00008 -0.00006 0.00020 0.00014 2.76997 R7 2.06827 0.00011 0.00058 -0.00056 0.00003 2.06830 R8 2.05826 0.00009 0.00057 -0.00054 0.00004 2.05830 R9 2.05826 0.00009 0.00057 -0.00054 0.00004 2.05830 A1 1.62724 -0.00012 -0.00024 0.00009 -0.00015 1.62709 A2 1.98617 -0.00003 -0.00028 0.00014 -0.00029 1.98588 A3 1.98617 -0.00003 -0.00028 0.00014 -0.00029 1.98588 A4 1.73194 0.00005 -0.00006 0.00018 0.00012 1.73206 A5 1.87348 0.00000 0.00007 0.00002 0.00023 1.87370 A6 1.94267 0.00000 0.00029 -0.00025 0.00012 1.94279 A7 1.94267 0.00000 0.00029 -0.00025 0.00012 1.94279 A8 2.00040 -0.00002 0.00007 -0.00015 -0.00008 2.00032 A9 1.90436 -0.00001 -0.00012 0.00008 -0.00009 1.90427 A10 1.90436 -0.00001 -0.00012 0.00008 -0.00009 1.90427 A11 1.88844 0.00003 0.00024 -0.00007 0.00034 1.88878 A12 1.88844 0.00003 0.00024 -0.00007 0.00034 1.88878 A13 1.87384 -0.00001 -0.00033 0.00015 -0.00045 1.87339 A14 2.94217 -0.00013 -0.00900 -0.00369 -0.01241 2.92976 A15 3.03638 -0.00004 -0.00405 -0.00072 -0.00557 3.03081 D1 1.11224 -0.00000 0.00147 0.00079 0.00218 1.11442 D2 -1.11224 0.00000 -0.00147 -0.00073 -0.00218 -1.11442 D3 3.14159 -0.00000 0.00000 -0.00006 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02121 0.00001 0.00027 -0.00013 0.00032 -1.02089 D6 1.02121 -0.00001 -0.00027 0.00014 -0.00032 1.02089 D7 -1.04463 -0.00000 -0.00024 0.00016 -0.00022 -1.04485 D8 1.07576 0.00001 0.00003 0.00002 0.00010 1.07585 D9 3.11817 -0.00002 -0.00051 0.00029 -0.00054 3.11763 D10 1.04463 0.00000 0.00024 -0.00015 0.00022 1.04485 D11 -3.11817 0.00002 0.00051 -0.00029 0.00054 -3.11763 D12 -1.07576 -0.00001 -0.00003 -0.00002 -0.00010 -1.07585 Item Value Threshold Converged? Maximum Force 0.000126 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.015670 0.000006 NO RMS Displacement 0.005848 0.000004 NO Predicted change in Energy=-8.834595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000046 -0.000000 0.000236 2 1 0 0.002036 -0.000000 1.360930 3 1 0 1.338534 -0.000000 -0.077150 4 7 0 -0.470824 -0.000000 3.393569 5 1 0 -0.135955 0.814631 3.890094 6 1 0 -0.135955 -0.814631 3.890094 7 6 0 -1.933310 -0.000000 3.294985 8 1 0 -2.454989 -0.000000 4.257156 9 1 0 -2.252850 0.877468 2.734354 10 1 0 -2.252850 -0.877468 2.734354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360695 0.000000 3 H 1.340724 1.963237 0.000000 4 N 3.425846 2.086916 3.914035 0.000000 5 H 3.976570 2.660702 4.310078 1.011088 0.000000 6 H 3.976570 2.660702 4.310078 1.011088 1.629261 7 C 3.820109 2.736081 4.698538 1.465805 2.061132 8 H 4.914118 3.798039 5.759950 2.163952 2.485211 9 H 3.649780 2.782222 4.644626 2.092876 2.412660 10 H 3.649780 2.782222 4.644626 2.092876 2.946214 6 7 8 9 10 6 H 0.000000 7 C 2.061132 0.000000 8 H 2.485211 1.094495 0.000000 9 H 2.946214 1.089203 1.769105 0.000000 10 H 2.412660 1.089203 1.769105 1.754936 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147781 1.418394 0.000000 2 1 0 -0.000000 0.687581 -0.000000 3 1 0 -0.492460 2.588050 -0.000000 4 7 0 1.458433 -0.805132 -0.000000 5 1 0 2.057142 -0.790215 0.814631 6 1 0 2.057142 -0.790215 -0.814631 7 6 0 0.588064 -1.984557 0.000000 8 1 0 1.118092 -2.942153 0.000000 9 1 0 -0.056417 -1.952045 0.877468 10 1 0 -0.056417 -1.952045 -0.877468 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2544451 2.3733975 2.1884204 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0686976031 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0645383536 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999983 -0.000000 0.000000 -0.005776 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858021 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000038355 -0.000000000 -0.000015371 2 1 0.000001487 0.000000000 -0.000008438 3 1 0.000040417 -0.000000000 -0.000002121 4 7 -0.000070082 0.000000000 -0.000073174 5 1 0.000037973 0.000086539 0.000050100 6 1 0.000037973 -0.000086539 0.000050100 7 6 0.000061453 -0.000000000 0.000008359 8 1 -0.000037318 -0.000000000 0.000073989 9 1 -0.000016774 0.000070352 -0.000041722 10 1 -0.000016774 -0.000070352 -0.000041722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086539 RMS 0.000045175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106903 RMS 0.000035992 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.06D-07 DEPred=-8.83D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.40D-02 DXMaxT set to 1.50D-01 ITU= 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00822 0.00896 0.02483 Eigenvalues --- 0.05174 0.05501 0.06030 0.06384 0.09002 Eigenvalues --- 0.12425 0.15542 0.15995 0.16000 0.16114 Eigenvalues --- 0.16806 0.24225 0.26483 0.34253 0.34755 Eigenvalues --- 0.34795 0.37149 0.45646 0.48340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.11225029D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.06486 0.01350 -0.07836 0.00000 Iteration 1 RMS(Cart)= 0.00024411 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.52D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57134 0.00002 -0.00002 0.00009 0.00007 2.57141 R2 2.53360 0.00004 -0.00001 0.00014 0.00012 2.53372 R3 3.94370 0.00003 0.00014 0.00025 0.00040 3.94410 R4 1.91068 0.00011 -0.00001 0.00021 0.00019 1.91087 R5 1.91068 0.00011 -0.00001 0.00021 0.00019 1.91087 R6 2.76997 0.00001 0.00002 -0.00001 0.00001 2.76998 R7 2.06830 0.00008 -0.00002 0.00023 0.00020 2.06850 R8 2.05830 0.00008 -0.00002 0.00022 0.00020 2.05849 R9 2.05830 0.00008 -0.00002 0.00022 0.00020 2.05849 A1 1.62709 -0.00000 0.00002 -0.00005 -0.00003 1.62706 A2 1.98588 -0.00000 0.00001 -0.00002 -0.00001 1.98586 A3 1.98588 -0.00000 0.00001 -0.00002 -0.00001 1.98586 A4 1.73206 -0.00000 0.00000 -0.00003 -0.00003 1.73203 A5 1.87370 -0.00000 0.00000 -0.00001 -0.00000 1.87370 A6 1.94279 0.00000 -0.00002 0.00004 0.00003 1.94282 A7 1.94279 0.00000 -0.00002 0.00004 0.00003 1.94282 A8 2.00032 0.00000 -0.00002 0.00003 0.00001 2.00033 A9 1.90427 -0.00001 0.00001 -0.00005 -0.00004 1.90422 A10 1.90427 -0.00001 0.00001 -0.00005 -0.00004 1.90422 A11 1.88878 0.00001 -0.00001 0.00001 0.00002 1.88880 A12 1.88878 0.00001 -0.00001 0.00001 0.00002 1.88880 A13 1.87339 0.00001 0.00002 0.00004 0.00004 1.87344 A14 2.92976 0.00001 0.00044 -0.00001 0.00044 2.93020 A15 3.03081 0.00000 0.00020 0.00003 0.00018 3.03099 D1 1.11442 -0.00000 -0.00007 -0.00002 -0.00010 1.11432 D2 -1.11442 0.00000 0.00007 0.00003 0.00010 -1.11432 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -1.02089 -0.00000 -0.00002 0.00000 -0.00000 -1.02089 D6 1.02089 0.00000 0.00002 -0.00000 0.00000 1.02089 D7 -1.04485 -0.00000 0.00001 -0.00002 -0.00002 -1.04487 D8 1.07585 -0.00000 -0.00001 -0.00002 -0.00002 1.07583 D9 3.11763 -0.00000 0.00002 -0.00002 -0.00002 3.11761 D10 1.04485 0.00000 -0.00001 0.00002 0.00002 1.04487 D11 -3.11763 0.00000 -0.00002 0.00002 0.00002 -3.11761 D12 -1.07585 0.00000 0.00001 0.00002 0.00002 -1.07583 Item Value Threshold Converged? Maximum Force 0.000107 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.000632 0.000006 NO RMS Displacement 0.000243 0.000004 NO Predicted change in Energy=-5.550920D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000253 -0.000000 -0.000098 2 1 0 0.001777 -0.000000 1.360632 3 1 0 1.338836 -0.000000 -0.076991 4 7 0 -0.470874 -0.000000 3.393535 5 1 0 -0.135894 0.814711 3.890059 6 1 0 -0.135894 -0.814711 3.890059 7 6 0 -1.933375 -0.000000 3.295098 8 1 0 -2.455018 -0.000000 4.257409 9 1 0 -2.252957 0.877566 2.734442 10 1 0 -2.252957 -0.877566 2.734442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360730 0.000000 3 H 1.340789 1.963285 0.000000 4 N 3.426179 2.087126 3.914026 0.000000 5 H 3.976884 2.660960 4.309996 1.011189 0.000000 6 H 3.976884 2.660960 4.309996 1.011189 1.629423 7 C 3.820633 2.736233 4.698761 1.465810 2.061231 8 H 4.914745 3.798310 5.760239 2.164048 2.485365 9 H 3.650313 2.782319 4.644917 2.092927 2.412748 10 H 3.650313 2.782319 4.644917 2.092927 2.946389 6 7 8 9 10 6 H 0.000000 7 C 2.061231 0.000000 8 H 2.485365 1.094602 0.000000 9 H 2.946389 1.089307 1.769288 0.000000 10 H 2.412748 1.089307 1.769288 1.755132 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147221 1.419152 -0.000000 2 1 0 -0.000000 0.687394 -0.000000 3 1 0 -0.490892 2.588318 -0.000000 4 7 0 1.458077 -0.805960 -0.000000 5 1 0 2.056851 -0.791226 0.814711 6 1 0 2.056851 -0.791226 -0.814711 7 6 0 0.587277 -1.985073 0.000000 8 1 0 1.116999 -2.942961 0.000000 9 1 0 -0.057232 -1.952285 0.877566 10 1 0 -0.057232 -1.952285 -0.877566 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2542289 2.3728313 2.1879483 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0610026416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0568442010 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000242 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858090 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007671 -0.000000000 0.000004775 2 1 0.000005105 0.000000000 -0.000025459 3 1 0.000007134 -0.000000000 0.000000290 4 7 -0.000018949 -0.000000000 -0.000004387 5 1 0.000007386 0.000015734 0.000011559 6 1 0.000007386 -0.000015734 0.000011559 7 6 0.000014757 -0.000000000 0.000002116 8 1 -0.000008580 0.000000000 0.000013894 9 1 -0.000003284 0.000013455 -0.000007174 10 1 -0.000003284 -0.000013455 -0.000007174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025459 RMS 0.000010053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020875 RMS 0.000007721 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.89D-08 DEPred=-5.55D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 7.92D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00822 0.00886 0.01568 Eigenvalues --- 0.05163 0.05501 0.06055 0.06384 0.08993 Eigenvalues --- 0.12426 0.15517 0.16000 0.16009 0.16168 Eigenvalues --- 0.16835 0.24374 0.26373 0.32770 0.34475 Eigenvalues --- 0.34795 0.37326 0.44882 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-3.46839372D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.86756 -0.86756 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033065 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57141 -0.00001 0.00006 -0.00014 -0.00008 2.57133 R2 2.53372 0.00001 0.00011 -0.00007 0.00004 2.53376 R3 3.94410 0.00002 0.00034 0.00105 0.00140 3.94549 R4 1.91087 0.00002 0.00017 -0.00011 0.00005 1.91092 R5 1.91087 0.00002 0.00017 -0.00011 0.00005 1.91092 R6 2.76998 0.00000 0.00001 0.00005 0.00006 2.77004 R7 2.06850 0.00002 0.00018 -0.00012 0.00005 2.06855 R8 2.05849 0.00002 0.00017 -0.00012 0.00005 2.05854 R9 2.05849 0.00002 0.00017 -0.00012 0.00005 2.05854 A1 1.62706 -0.00000 -0.00002 0.00002 -0.00000 1.62705 A2 1.98586 0.00000 -0.00001 0.00002 0.00000 1.98587 A3 1.98586 0.00000 -0.00001 0.00002 0.00000 1.98587 A4 1.73203 -0.00000 -0.00002 0.00005 0.00003 1.73206 A5 1.87370 -0.00000 -0.00000 0.00000 0.00001 1.87371 A6 1.94282 0.00000 0.00002 -0.00005 -0.00002 1.94280 A7 1.94282 0.00000 0.00002 -0.00005 -0.00002 1.94280 A8 2.00033 0.00000 0.00001 -0.00003 -0.00002 2.00030 A9 1.90422 -0.00000 -0.00004 0.00001 -0.00003 1.90420 A10 1.90422 -0.00000 -0.00004 0.00001 -0.00003 1.90420 A11 1.88880 -0.00000 0.00002 0.00000 0.00002 1.88883 A12 1.88880 -0.00000 0.00002 0.00000 0.00002 1.88883 A13 1.87344 0.00000 0.00004 0.00000 0.00003 1.87347 A14 2.93020 0.00000 0.00038 -0.00050 -0.00010 2.93009 A15 3.03099 0.00000 0.00016 -0.00019 -0.00006 3.03093 D1 1.11432 -0.00000 -0.00008 0.00010 0.00002 1.11434 D2 -1.11432 0.00000 0.00008 -0.00010 -0.00002 -1.11434 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -1.02089 -0.00000 -0.00000 -0.00001 -0.00000 -1.02089 D6 1.02089 0.00000 0.00000 0.00001 0.00000 1.02089 D7 -1.04487 0.00000 -0.00002 0.00003 0.00001 -1.04486 D8 1.07583 0.00000 -0.00002 0.00002 0.00001 1.07584 D9 3.11761 0.00000 -0.00001 0.00004 0.00002 3.11763 D10 1.04487 -0.00000 0.00002 -0.00003 -0.00001 1.04486 D11 -3.11761 -0.00000 0.00001 -0.00004 -0.00002 -3.11763 D12 -1.07583 -0.00000 0.00002 -0.00002 -0.00001 -1.07584 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000871 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-1.731184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000455 -0.000000 -0.000516 2 1 0 0.002025 -0.000000 1.360171 3 1 0 1.339054 -0.000000 -0.077452 4 7 0 -0.470950 -0.000000 3.393757 5 1 0 -0.136006 0.814735 3.890322 6 1 0 -0.136006 -0.814735 3.890322 7 6 0 -1.933478 -0.000000 3.295251 8 1 0 -2.455156 -0.000000 4.257574 9 1 0 -2.253015 0.877598 2.734567 10 1 0 -2.253015 -0.877598 2.734567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360688 0.000000 3 H 1.340808 1.963264 0.000000 4 N 3.426852 2.087865 3.914768 0.000000 5 H 3.977566 2.661674 4.310780 1.011216 0.000000 6 H 3.977566 2.661674 4.310780 1.011216 1.629470 7 C 3.821280 2.736916 4.699425 1.465842 2.061264 8 H 4.915420 3.799037 5.760944 2.164082 2.485382 9 H 3.650888 2.782868 4.645492 2.092956 2.412768 10 H 3.650888 2.782868 4.645492 2.092956 2.946436 6 7 8 9 10 6 H 0.000000 7 C 2.061264 0.000000 8 H 2.485382 1.094629 0.000000 9 H 2.946436 1.089334 1.769347 0.000000 10 H 2.412768 1.089334 1.769347 1.755195 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147012 1.419748 0.000000 2 1 0 0.000000 0.687740 -0.000000 3 1 0 -0.490392 2.588772 -0.000000 4 7 0 1.458071 -0.806651 -0.000000 5 1 0 2.056864 -0.792133 0.814735 6 1 0 2.056864 -0.792133 -0.814735 7 6 0 0.586878 -1.985513 0.000000 8 1 0 1.116331 -2.943580 0.000000 9 1 0 -0.057622 -1.952497 0.877598 10 1 0 -0.057622 -1.952497 -0.877598 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2532460 2.3719647 2.1872046 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0513703500 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0472134837 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000144 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858113 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001398 0.000000000 0.000005019 2 1 0.000002477 -0.000000000 -0.000015853 3 1 -0.000002297 0.000000000 0.000001029 4 7 -0.000018880 -0.000000000 0.000003459 5 1 0.000000531 -0.000004306 0.000002033 6 1 0.000000531 0.000004306 0.000002033 7 6 0.000022688 0.000000000 0.000000026 8 1 -0.000003824 -0.000000000 -0.000002646 9 1 -0.000001313 -0.000002324 0.000002451 10 1 -0.000001313 0.000002324 0.000002451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022688 RMS 0.000006501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016326 RMS 0.000003839 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.32D-08 DEPred=-1.73D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.41D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00772 0.00822 0.00997 Eigenvalues --- 0.05169 0.05502 0.06068 0.06383 0.08991 Eigenvalues --- 0.12426 0.15697 0.16000 0.16061 0.16247 Eigenvalues --- 0.16872 0.24244 0.26420 0.32143 0.34463 Eigenvalues --- 0.34795 0.38984 0.45646 0.48796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.84806584D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.80449 -0.80449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00025991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57133 -0.00001 -0.00006 -0.00002 -0.00009 2.57124 R2 2.53376 -0.00000 0.00003 -0.00003 -0.00000 2.53376 R3 3.94549 0.00001 0.00112 0.00001 0.00113 3.94663 R4 1.91092 -0.00000 0.00004 -0.00004 0.00000 1.91092 R5 1.91092 -0.00000 0.00004 -0.00004 0.00000 1.91092 R6 2.77004 -0.00002 0.00005 -0.00006 -0.00001 2.77003 R7 2.06855 -0.00000 0.00004 -0.00003 0.00001 2.06856 R8 2.05854 -0.00000 0.00004 -0.00004 0.00000 2.05854 R9 2.05854 -0.00000 0.00004 -0.00004 0.00000 2.05854 A1 1.62705 -0.00000 -0.00000 -0.00001 -0.00001 1.62704 A2 1.98587 0.00000 0.00000 0.00002 0.00002 1.98589 A3 1.98587 0.00000 0.00000 0.00002 0.00002 1.98589 A4 1.73206 -0.00000 0.00003 -0.00001 0.00002 1.73208 A5 1.87371 -0.00000 0.00000 -0.00004 -0.00003 1.87368 A6 1.94280 0.00000 -0.00002 0.00001 -0.00001 1.94279 A7 1.94280 0.00000 -0.00002 0.00001 -0.00001 1.94279 A8 2.00030 0.00001 -0.00002 0.00004 0.00002 2.00032 A9 1.90420 0.00000 -0.00002 0.00002 0.00000 1.90420 A10 1.90420 0.00000 -0.00002 0.00002 0.00000 1.90420 A11 1.88883 -0.00000 0.00002 -0.00003 -0.00001 1.88881 A12 1.88883 -0.00000 0.00002 -0.00003 -0.00001 1.88881 A13 1.87347 -0.00000 0.00002 -0.00002 0.00000 1.87347 A14 2.93009 -0.00000 -0.00008 -0.00002 -0.00010 2.92999 A15 3.03093 -0.00000 -0.00005 0.00000 -0.00006 3.03088 D1 1.11434 -0.00000 0.00001 -0.00001 0.00001 1.11435 D2 -1.11434 0.00000 -0.00001 0.00001 -0.00001 -1.11435 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02089 -0.00000 -0.00000 -0.00000 -0.00000 -1.02090 D6 1.02089 0.00000 0.00000 0.00000 0.00000 1.02090 D7 -1.04486 0.00000 0.00001 0.00002 0.00003 -1.04483 D8 1.07584 0.00000 0.00001 0.00002 0.00003 1.07587 D9 3.11763 0.00000 0.00001 0.00002 0.00003 3.11766 D10 1.04486 -0.00000 -0.00001 -0.00002 -0.00003 1.04483 D11 -3.11763 -0.00000 -0.00001 -0.00002 -0.00003 -3.11766 D12 -1.07584 -0.00000 -0.00001 -0.00002 -0.00003 -1.07587 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000699 0.000006 NO RMS Displacement 0.000259 0.000004 NO Predicted change in Energy=-6.196966D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000602 -0.000000 -0.000841 2 1 0 0.002229 -0.000000 1.359801 3 1 0 1.339198 -0.000000 -0.077815 4 7 0 -0.471015 -0.000000 3.393941 5 1 0 -0.136105 0.814727 3.890545 6 1 0 -0.136105 -0.814727 3.890545 7 6 0 -1.933532 -0.000000 3.295369 8 1 0 -2.455272 -0.000000 4.257662 9 1 0 -2.253046 0.877599 2.734673 10 1 0 -2.253046 -0.877599 2.734673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360643 0.000000 3 H 1.340808 1.963219 0.000000 4 N 3.427384 2.088464 3.915349 0.000000 5 H 3.978109 2.662252 4.311402 1.011218 0.000000 6 H 3.978109 2.662252 4.311402 1.011218 1.629455 7 C 3.821763 2.737443 4.699908 1.465835 2.061252 8 H 4.915909 3.799593 5.761455 2.164091 2.485376 9 H 3.651321 2.783293 4.645911 2.092952 2.412765 10 H 3.651321 2.783293 4.645911 2.092952 2.946430 6 7 8 9 10 6 H 0.000000 7 C 2.061252 0.000000 8 H 2.485376 1.094632 0.000000 9 H 2.946430 1.089334 1.769342 0.000000 10 H 2.412765 1.089334 1.769342 1.755198 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146844 1.420214 0.000000 2 1 0 0.000000 0.688027 0.000000 3 1 0 -0.490002 2.589113 0.000000 4 7 0 1.458066 -0.807208 -0.000000 5 1 0 2.056877 -0.792871 0.814727 6 1 0 2.056877 -0.792871 -0.814727 7 6 0 0.586565 -1.985834 -0.000000 8 1 0 1.115749 -2.944054 -0.000000 9 1 0 -0.057926 -1.952651 0.877599 10 1 0 -0.057926 -1.952651 -0.877599 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2530528 2.3712984 2.1866356 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0448053977 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0406497957 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000115 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858120 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001518 -0.000000000 0.000001787 2 1 -0.000000349 0.000000000 -0.000003861 3 1 -0.000001924 -0.000000000 0.000000408 4 7 -0.000012697 0.000000000 0.000001417 5 1 -0.000000097 -0.000004693 0.000000138 6 1 -0.000000097 0.000004693 0.000000138 7 6 0.000019597 -0.000000000 -0.000001359 8 1 -0.000002591 0.000000000 -0.000002556 9 1 -0.000001681 -0.000002612 0.000001944 10 1 -0.000001681 0.000002612 0.000001944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019597 RMS 0.000004682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013594 RMS 0.000002966 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.21D-09 DEPred=-6.20D-09 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.15D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00705 0.00822 0.00989 Eigenvalues --- 0.05162 0.05502 0.06052 0.06383 0.09020 Eigenvalues --- 0.12426 0.15744 0.16000 0.16005 0.16340 Eigenvalues --- 0.16952 0.24157 0.26350 0.32369 0.34470 Eigenvalues --- 0.34795 0.38225 0.45646 0.46146 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.19561111D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.21309 -0.21309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.49D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57124 -0.00000 -0.00002 -0.00000 -0.00002 2.57122 R2 2.53376 -0.00000 -0.00000 -0.00000 -0.00001 2.53375 R3 3.94663 0.00000 0.00024 -0.00001 0.00024 3.94686 R4 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91092 R5 1.91092 -0.00000 0.00000 -0.00001 -0.00001 1.91092 R6 2.77003 -0.00001 -0.00000 -0.00003 -0.00004 2.76999 R7 2.06856 -0.00000 0.00000 -0.00000 0.00000 2.06856 R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 A1 1.62704 -0.00000 -0.00000 -0.00000 -0.00000 1.62704 A2 1.98589 0.00000 0.00000 0.00001 0.00001 1.98590 A3 1.98589 0.00000 0.00000 0.00001 0.00001 1.98590 A4 1.73208 -0.00000 0.00000 -0.00002 -0.00002 1.73207 A5 1.87368 -0.00000 -0.00001 -0.00002 -0.00002 1.87365 A6 1.94279 0.00000 -0.00000 0.00001 0.00001 1.94279 A7 1.94279 0.00000 -0.00000 0.00001 0.00001 1.94279 A8 2.00032 0.00000 0.00000 0.00002 0.00002 2.00034 A9 1.90420 0.00000 0.00000 0.00001 0.00001 1.90421 A10 1.90420 0.00000 0.00000 0.00001 0.00001 1.90421 A11 1.88881 -0.00000 -0.00000 -0.00002 -0.00002 1.88879 A12 1.88881 -0.00000 -0.00000 -0.00002 -0.00002 1.88879 A13 1.87347 -0.00000 0.00000 -0.00001 -0.00001 1.87346 A14 2.92999 -0.00000 -0.00002 -0.00003 -0.00005 2.92995 A15 3.03088 -0.00000 -0.00001 -0.00001 -0.00002 3.03085 D1 1.11435 -0.00000 0.00000 0.00000 0.00000 1.11435 D2 -1.11435 0.00000 -0.00000 -0.00000 -0.00000 -1.11435 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02090 0.00000 -0.00000 -0.00000 -0.00000 -1.02090 D6 1.02090 -0.00000 0.00000 0.00000 0.00000 1.02090 D7 -1.04483 0.00000 0.00001 0.00000 0.00001 -1.04482 D8 1.07587 0.00000 0.00001 0.00000 0.00001 1.07588 D9 3.11766 0.00000 0.00001 0.00001 0.00001 3.11767 D10 1.04483 -0.00000 -0.00001 -0.00000 -0.00001 1.04482 D11 -3.11766 -0.00000 -0.00001 -0.00001 -0.00001 -3.11767 D12 -1.07587 -0.00000 -0.00001 -0.00000 -0.00001 -1.07588 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.346579D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000603 -0.000000 -0.000889 2 1 0 0.002278 -0.000000 1.359740 3 1 0 1.339195 -0.000000 -0.077905 4 7 0 -0.471024 -0.000000 3.393995 5 1 0 -0.136124 0.814718 3.890616 6 1 0 -0.136124 -0.814718 3.890616 7 6 0 -1.933520 -0.000000 3.295379 8 1 0 -2.455311 -0.000000 4.257644 9 1 0 -2.253031 0.877593 2.734677 10 1 0 -2.253031 -0.877593 2.734677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360631 0.000000 3 H 1.340805 1.963204 0.000000 4 N 3.427487 2.088590 3.915480 0.000000 5 H 3.978224 2.662377 4.311553 1.011215 0.000000 6 H 3.978224 2.662377 4.311553 1.011215 1.629436 7 C 3.821808 2.737519 4.699969 1.465817 2.061239 8 H 4.915956 3.799683 5.761533 2.164090 2.485378 9 H 3.651350 2.783350 4.645953 2.092945 2.412767 10 H 3.651350 2.783350 4.645953 2.092945 2.946423 6 7 8 9 10 6 H 0.000000 7 C 2.061239 0.000000 8 H 2.485378 1.094633 0.000000 9 H 2.946423 1.089332 1.769327 0.000000 10 H 2.412767 1.089332 1.769327 1.755185 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146842 1.420263 0.000000 2 1 0 0.000000 0.688095 0.000000 3 1 0 -0.490009 2.589164 0.000000 4 7 0 1.458095 -0.807286 -0.000000 5 1 0 2.056915 -0.792981 0.814718 6 1 0 2.056915 -0.792981 -0.814718 7 6 0 0.586540 -1.985850 -0.000000 8 1 0 1.115650 -2.944111 -0.000000 9 1 0 -0.057954 -1.952646 0.877593 10 1 0 -0.057954 -1.952646 -0.877593 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2530543 2.3712022 2.1865528 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0440656657 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0399102642 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858121 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000000000 0.000000385 2 1 -0.000001080 0.000000000 -0.000000607 3 1 -0.000000539 -0.000000000 0.000000043 4 7 -0.000004360 -0.000000000 0.000000961 5 1 0.000000038 -0.000001265 0.000000146 6 1 0.000000038 0.000001265 0.000000146 7 6 0.000008285 -0.000000000 -0.000001480 8 1 -0.000001159 0.000000000 -0.000000482 9 1 -0.000000835 -0.000000604 0.000000444 10 1 -0.000000835 0.000000604 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008285 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005350 RMS 0.000001232 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -9.46D-10 DEPred=-7.35D-10 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.54D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00719 0.00822 0.01040 Eigenvalues --- 0.05208 0.05501 0.06117 0.06383 0.09118 Eigenvalues --- 0.11994 0.12426 0.16000 0.16210 0.16355 Eigenvalues --- 0.17060 0.24155 0.26352 0.31227 0.34424 Eigenvalues --- 0.34795 0.35181 0.44098 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.58561023D-10. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27641787D-03 Quartic linear search produced a step of 0.40904. Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57122 -0.00000 -0.00001 0.00000 -0.00001 2.57121 R2 2.53375 -0.00000 -0.00000 -0.00000 -0.00000 2.53375 R3 3.94686 -0.00000 0.00010 -0.00006 0.00004 3.94690 R4 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 R5 1.91092 -0.00000 -0.00000 0.00000 -0.00000 1.91092 R6 2.76999 -0.00001 -0.00001 -0.00001 -0.00002 2.76997 R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R8 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 R9 2.05854 -0.00000 -0.00000 0.00000 -0.00000 2.05854 A1 1.62704 -0.00000 -0.00000 0.00000 -0.00000 1.62704 A2 1.98590 0.00000 0.00001 0.00001 0.00001 1.98591 A3 1.98590 0.00000 0.00001 0.00001 0.00001 1.98591 A4 1.73207 -0.00000 -0.00001 -0.00002 -0.00003 1.73204 A5 1.87365 -0.00000 -0.00001 0.00000 -0.00001 1.87365 A6 1.94279 0.00000 0.00000 0.00001 0.00001 1.94280 A7 1.94279 0.00000 0.00000 0.00001 0.00001 1.94280 A8 2.00034 0.00000 0.00001 0.00000 0.00001 2.00036 A9 1.90421 0.00000 0.00001 0.00000 0.00001 1.90422 A10 1.90421 0.00000 0.00001 0.00000 0.00001 1.90422 A11 1.88879 -0.00000 -0.00001 -0.00000 -0.00001 1.88878 A12 1.88879 -0.00000 -0.00001 -0.00000 -0.00001 1.88878 A13 1.87346 -0.00000 -0.00001 -0.00000 -0.00001 1.87345 A14 2.92995 0.00000 -0.00002 -0.00001 -0.00002 2.92992 A15 3.03085 0.00000 -0.00001 0.00000 -0.00001 3.03084 D1 1.11435 0.00000 0.00000 0.00001 0.00001 1.11436 D2 -1.11435 -0.00000 -0.00000 -0.00001 -0.00001 -1.11436 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02090 0.00000 -0.00000 0.00000 0.00000 -1.02090 D6 1.02090 -0.00000 0.00000 -0.00000 -0.00000 1.02090 D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482 D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07588 D9 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11767 D10 1.04482 0.00000 -0.00000 0.00000 0.00000 1.04482 D11 -3.11767 0.00000 -0.00000 0.00000 0.00000 -3.11767 D12 -1.07588 0.00000 -0.00000 0.00000 0.00000 -1.07588 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.809001D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000572 -0.000000 -0.000878 2 1 0 0.002284 -0.000000 1.359749 3 1 0 1.339160 -0.000000 -0.077930 4 7 0 -0.471018 -0.000000 3.394023 5 1 0 -0.136124 0.814715 3.890651 6 1 0 -0.136124 -0.814715 3.890651 7 6 0 -1.933499 -0.000000 3.295365 8 1 0 -2.455332 -0.000000 4.257609 9 1 0 -2.253004 0.877589 2.734655 10 1 0 -2.253004 -0.877589 2.734655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360628 0.000000 3 H 1.340804 1.963200 0.000000 4 N 3.427499 2.088609 3.915507 0.000000 5 H 3.978246 2.662402 4.311595 1.011214 0.000000 6 H 3.978246 2.662402 4.311595 1.011214 1.629430 7 C 3.821760 2.737493 4.699937 1.465804 2.061233 8 H 4.915910 3.799667 5.761516 2.164089 2.485385 9 H 3.651288 2.783317 4.645905 2.092941 2.412770 10 H 3.651288 2.783317 4.645905 2.092941 2.946421 6 7 8 9 10 6 H 0.000000 7 C 2.061233 0.000000 8 H 2.485385 1.094634 0.000000 9 H 2.946421 1.089331 1.769319 0.000000 10 H 2.412770 1.089331 1.769319 1.755179 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146869 1.420227 -0.000000 2 1 0 -0.000000 0.688107 0.000000 3 1 0 -0.490083 2.589153 0.000000 4 7 0 1.458131 -0.807266 0.000000 5 1 0 2.056953 -0.792962 0.814715 6 1 0 2.056953 -0.792962 -0.814715 7 6 0 0.586564 -1.985805 -0.000000 8 1 0 1.115646 -2.944083 0.000000 9 1 0 -0.057933 -1.952600 0.877589 10 1 0 -0.057933 -1.952600 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2529274 2.3712293 2.1865741 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0444171502 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0402617037 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000010 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858121 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000054 0.000000000 0.000000038 2 1 -0.000001122 0.000000000 -0.000000001 3 1 0.000000065 -0.000000000 -0.000000061 4 7 0.000001417 0.000000000 0.000001163 5 1 -0.000000189 -0.000000016 0.000000086 6 1 -0.000000189 0.000000016 0.000000086 7 6 0.000000181 0.000000000 -0.000001318 8 1 -0.000000003 0.000000000 0.000000182 9 1 -0.000000053 0.000000112 -0.000000088 10 1 -0.000000053 -0.000000112 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001417 RMS 0.000000468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002664 RMS 0.000000543 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.90D-10 DEPred=-1.81D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.03D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00228 0.00230 0.00683 0.00822 0.01001 Eigenvalues --- 0.05191 0.05501 0.05818 0.06383 0.06791 Eigenvalues --- 0.10259 0.12425 0.16000 0.16291 0.16837 Eigenvalues --- 0.17633 0.24152 0.26376 0.32407 0.34468 Eigenvalues --- 0.34795 0.39252 0.44952 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.12229493D-11. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27653982D-03 Quartic linear search produced a step of 1.32775. Iteration 1 RMS(Cart)= 0.00014132 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.46D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 -0.00000 -0.00001 -0.00001 -0.00002 2.57119 R2 2.53375 0.00000 -0.00000 0.00000 -0.00000 2.53375 R3 3.94690 -0.00000 0.00005 0.00021 0.00026 3.94716 R4 1.91092 -0.00000 -0.00000 0.00000 0.00000 1.91092 R5 1.91092 -0.00000 -0.00000 0.00000 0.00000 1.91092 R6 2.76997 0.00000 -0.00003 0.00001 -0.00002 2.76994 R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 A1 1.62704 0.00000 -0.00000 0.00001 0.00000 1.62704 A2 1.98591 0.00000 0.00001 0.00001 0.00003 1.98595 A3 1.98591 0.00000 0.00001 0.00001 0.00003 1.98595 A4 1.73204 -0.00000 -0.00004 -0.00004 -0.00008 1.73196 A5 1.87365 -0.00000 -0.00001 0.00001 -0.00001 1.87364 A6 1.94280 0.00000 0.00001 0.00000 0.00001 1.94281 A7 1.94280 0.00000 0.00001 0.00000 0.00001 1.94281 A8 2.00036 -0.00000 0.00002 -0.00000 0.00002 2.00037 A9 1.90422 0.00000 0.00001 -0.00000 0.00001 1.90424 A10 1.90422 0.00000 0.00001 -0.00000 0.00001 1.90424 A11 1.88878 0.00000 -0.00002 0.00000 -0.00002 1.88876 A12 1.88878 0.00000 -0.00002 0.00000 -0.00002 1.88876 A13 1.87345 -0.00000 -0.00001 0.00000 0.00000 1.87345 A14 2.92992 0.00000 -0.00003 -0.00014 -0.00018 2.92974 A15 3.03084 0.00000 -0.00001 -0.00011 -0.00008 3.03076 D1 1.11436 0.00000 0.00001 0.00004 0.00006 1.11442 D2 -1.11436 -0.00000 -0.00001 -0.00005 -0.00006 -1.11442 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02090 -0.00000 0.00000 0.00000 -0.00001 -1.02090 D6 1.02090 0.00000 -0.00000 -0.00000 0.00001 1.02090 D7 -1.04482 -0.00000 -0.00000 -0.00001 -0.00000 -1.04482 D8 1.07588 -0.00000 -0.00000 -0.00001 -0.00001 1.07587 D9 3.11767 -0.00000 -0.00000 -0.00001 0.00001 3.11768 D10 1.04482 0.00000 0.00000 0.00001 0.00000 1.04482 D11 -3.11767 0.00000 0.00000 0.00001 -0.00001 -3.11768 D12 -1.07588 0.00000 0.00000 0.00001 0.00001 -1.07587 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-3.999931D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000468 -0.000000 -0.000854 2 1 0 0.002402 -0.000000 1.359762 3 1 0 1.339042 -0.000000 -0.078129 4 7 0 -0.471001 -0.000000 3.394153 5 1 0 -0.136156 0.814715 3.890819 6 1 0 -0.136156 -0.814715 3.890819 7 6 0 -1.933457 -0.000000 3.295327 8 1 0 -2.455417 -0.000000 4.257504 9 1 0 -2.252913 0.877590 2.734589 10 1 0 -2.252913 -0.877590 2.734589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360617 0.000000 3 H 1.340803 1.963196 0.000000 4 N 3.427587 2.088745 3.915738 0.000000 5 H 3.978384 2.662556 4.311905 1.011216 0.000000 6 H 3.978384 2.662556 4.311905 1.011216 1.629429 7 C 3.821633 2.737511 4.699943 1.465791 2.061228 8 H 4.915790 3.799709 5.761566 2.164090 2.485396 9 H 3.651100 2.783300 4.645825 2.092940 2.412774 10 H 3.651100 2.783300 4.645825 2.092940 2.946425 6 7 8 9 10 6 H 0.000000 7 C 2.061228 0.000000 8 H 2.485396 1.094636 0.000000 9 H 2.946425 1.089331 1.769306 0.000000 10 H 2.412774 1.089331 1.769306 1.755179 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147056 1.420052 0.000000 2 1 0 -0.000000 0.688244 0.000000 3 1 0 -0.490587 2.589155 0.000000 4 7 0 1.458329 -0.807126 0.000000 5 1 0 2.057156 -0.792822 0.814715 6 1 0 2.057156 -0.792822 -0.814715 7 6 0 0.586756 -1.985645 -0.000000 8 1 0 1.115812 -2.943939 -0.000000 9 1 0 -0.057742 -1.952449 0.877590 10 1 0 -0.057742 -1.952449 -0.877590 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2519181 2.3712632 2.1865923 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0445064686 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0403509885 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000062 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858121 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000151 0.000000000 -0.000000759 2 1 -0.000002246 -0.000000000 0.000002321 3 1 0.000000360 0.000000000 -0.000000139 4 7 0.000009334 -0.000000000 0.000002228 5 1 -0.000001428 -0.000001270 -0.000001205 6 1 -0.000001428 0.000001270 -0.000001205 7 6 -0.000008822 0.000000000 0.000000641 8 1 0.000001685 -0.000000000 0.000001123 9 1 0.000001198 0.000000161 -0.000001503 10 1 0.000001198 -0.000000161 -0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009334 RMS 0.000002603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004834 RMS 0.000001351 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 1.32D-10 DEPred=-4.00D-10 R=-3.29D-01 Trust test=-3.29D-01 RLast= 3.56D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00592 0.00822 0.00983 Eigenvalues --- 0.04410 0.05173 0.05501 0.06340 0.06384 Eigenvalues --- 0.10698 0.12425 0.16000 0.16301 0.16942 Eigenvalues --- 0.18862 0.24234 0.26358 0.32886 0.34486 Eigenvalues --- 0.34795 0.44065 0.45646 0.46011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.27657380D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21728 0.78272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.98D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57119 0.00000 0.00002 0.00000 0.00002 2.57121 R2 2.53375 0.00000 0.00000 -0.00000 0.00000 2.53375 R3 3.94716 -0.00000 -0.00020 -0.00003 -0.00023 3.94692 R4 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 R5 1.91092 -0.00000 -0.00000 -0.00000 -0.00000 1.91092 R6 2.76994 0.00000 0.00002 -0.00001 0.00001 2.76995 R7 2.06856 0.00000 -0.00000 0.00000 -0.00000 2.06856 R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 A1 1.62704 0.00000 -0.00000 -0.00000 -0.00000 1.62704 A2 1.98595 0.00000 -0.00003 0.00001 -0.00001 1.98593 A3 1.98595 0.00000 -0.00003 0.00001 -0.00001 1.98593 A4 1.73196 -0.00000 0.00006 -0.00004 0.00002 1.73198 A5 1.87364 0.00000 0.00001 0.00000 0.00001 1.87365 A6 1.94281 -0.00000 -0.00001 0.00001 -0.00000 1.94281 A7 1.94281 -0.00000 -0.00001 0.00001 -0.00000 1.94281 A8 2.00037 -0.00000 -0.00001 0.00001 -0.00001 2.00037 A9 1.90424 -0.00000 -0.00001 0.00000 -0.00001 1.90423 A10 1.90424 -0.00000 -0.00001 0.00000 -0.00001 1.90423 A11 1.88876 0.00000 0.00002 -0.00000 0.00001 1.88877 A12 1.88876 0.00000 0.00002 -0.00000 0.00001 1.88877 A13 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87345 A14 2.92974 0.00000 0.00014 -0.00001 0.00014 2.92988 A15 3.03076 0.00000 0.00007 -0.00000 0.00006 3.03082 D1 1.11442 0.00000 -0.00005 0.00002 -0.00003 1.11439 D2 -1.11442 -0.00000 0.00005 -0.00002 0.00003 -1.11439 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02090 0.00000 0.00001 0.00000 0.00001 -1.02090 D6 1.02090 -0.00000 -0.00001 -0.00000 -0.00001 1.02090 D7 -1.04482 -0.00000 0.00000 -0.00001 -0.00000 -1.04483 D8 1.07587 0.00000 0.00001 -0.00000 0.00000 1.07587 D9 3.11768 -0.00000 -0.00001 -0.00001 -0.00001 3.11766 D10 1.04482 0.00000 -0.00000 0.00001 0.00000 1.04483 D11 -3.11768 0.00000 0.00001 0.00001 0.00001 -3.11766 D12 -1.07587 -0.00000 -0.00001 0.00000 -0.00000 -1.07587 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-3.501274D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000504 -0.000000 -0.000841 2 1 0 0.002293 -0.000000 1.359784 3 1 0 1.339088 -0.000000 -0.077967 4 7 0 -0.471001 -0.000000 3.394073 5 1 0 -0.136127 0.814715 3.890714 6 1 0 -0.136127 -0.814715 3.890714 7 6 0 -1.933468 -0.000000 3.295336 8 1 0 -2.455363 -0.000000 4.257548 9 1 0 -2.252949 0.877588 2.734609 10 1 0 -2.252949 -0.877588 2.734609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360626 0.000000 3 H 1.340804 1.963199 0.000000 4 N 3.427500 2.088621 3.915544 0.000000 5 H 3.978269 2.662429 4.311664 1.011214 0.000000 6 H 3.978269 2.662429 4.311664 1.011214 1.629430 7 C 3.821653 2.737431 4.699872 1.465796 2.061231 8 H 4.915807 3.799619 5.761471 2.164089 2.485394 9 H 3.651151 2.783239 4.645802 2.092939 2.412772 10 H 3.651151 2.783239 4.645802 2.092939 2.946423 6 7 8 9 10 6 H 0.000000 7 C 2.061231 0.000000 8 H 2.485394 1.094635 0.000000 9 H 2.946423 1.089332 1.769315 0.000000 10 H 2.412772 1.089332 1.769315 1.755176 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146939 1.420132 -0.000000 2 1 0 -0.000000 0.688125 -0.000000 3 1 0 -0.490267 2.589121 -0.000000 4 7 0 1.458210 -0.807189 0.000000 5 1 0 2.057032 -0.792883 0.814715 6 1 0 2.057032 -0.792883 -0.814715 7 6 0 0.586633 -1.985710 0.000000 8 1 0 1.115694 -2.944000 0.000000 9 1 0 -0.057867 -1.952502 0.877588 10 1 0 -0.057867 -1.952502 -0.877588 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2524417 2.3713055 2.1866337 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0450937762 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0409381877 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000235 -0.000000000 -0.000000115 2 1 -0.000001015 -0.000000000 0.000000266 3 1 0.000000297 -0.000000000 -0.000000116 4 7 0.000005214 0.000000000 0.000001014 5 1 -0.000000545 0.000000211 0.000000024 6 1 -0.000000545 -0.000000211 0.000000024 7 6 -0.000005296 -0.000000000 -0.000000533 8 1 0.000000937 0.000000000 0.000000257 9 1 0.000000595 0.000000232 -0.000000410 10 1 0.000000595 -0.000000232 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005296 RMS 0.000001421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003255 RMS 0.000000770 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.63D-10 DEPred=-3.50D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.86D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00661 0.00814 0.00822 Eigenvalues --- 0.02344 0.05045 0.05501 0.06306 0.06384 Eigenvalues --- 0.11028 0.12425 0.16000 0.16278 0.16895 Eigenvalues --- 0.18837 0.24161 0.26353 0.33065 0.34469 Eigenvalues --- 0.34795 0.43725 0.45646 0.52906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.83016611D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27244151D-03 Quartic linear search produced a step of 0.15397. Iteration 1 RMS(Cart)= 0.00007981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 0.00000 0.00000 0.00000 0.00000 2.57121 R2 2.53375 0.00000 0.00000 -0.00000 -0.00000 2.53375 R3 3.94692 -0.00000 -0.00004 -0.00003 -0.00006 3.94686 R4 1.91092 0.00000 -0.00000 -0.00000 -0.00000 1.91091 R5 1.91092 0.00000 -0.00000 -0.00000 -0.00000 1.91091 R6 2.76995 0.00000 0.00000 -0.00001 -0.00001 2.76995 R7 2.06856 -0.00000 -0.00000 0.00000 -0.00000 2.06856 R8 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 R9 2.05854 0.00000 0.00000 -0.00000 -0.00000 2.05854 A1 1.62704 0.00000 -0.00000 0.00000 0.00000 1.62704 A2 1.98593 0.00000 -0.00000 0.00003 0.00003 1.98596 A3 1.98593 0.00000 -0.00000 0.00003 0.00003 1.98596 A4 1.73198 -0.00000 0.00000 -0.00008 -0.00008 1.73190 A5 1.87365 0.00000 0.00000 0.00001 0.00001 1.87365 A6 1.94281 0.00000 -0.00000 0.00001 0.00001 1.94282 A7 1.94281 0.00000 -0.00000 0.00001 0.00001 1.94282 A8 2.00037 -0.00000 -0.00000 0.00000 0.00000 2.00037 A9 1.90423 -0.00000 -0.00000 0.00000 0.00000 1.90423 A10 1.90423 -0.00000 -0.00000 0.00000 0.00000 1.90423 A11 1.88877 0.00000 0.00000 -0.00000 -0.00000 1.88877 A12 1.88877 0.00000 0.00000 -0.00000 -0.00000 1.88877 A13 1.87345 0.00000 -0.00000 -0.00000 -0.00000 1.87344 A14 2.92988 0.00000 0.00002 -0.00005 -0.00003 2.92984 A15 3.03082 0.00000 0.00001 -0.00002 -0.00001 3.03081 D1 1.11439 0.00000 -0.00000 0.00004 0.00004 1.11443 D2 -1.11439 -0.00000 0.00000 -0.00004 -0.00004 -1.11443 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02090 0.00000 0.00000 -0.00000 0.00000 -1.02090 D6 1.02090 -0.00000 -0.00000 0.00000 -0.00000 1.02090 D7 -1.04483 -0.00000 -0.00000 -0.00001 -0.00001 -1.04484 D8 1.07587 -0.00000 0.00000 -0.00001 -0.00001 1.07586 D9 3.11766 -0.00000 -0.00000 -0.00001 -0.00001 3.11765 D10 1.04483 0.00000 0.00000 0.00001 0.00001 1.04484 D11 -3.11766 0.00000 0.00000 0.00001 0.00001 -3.11765 D12 -1.07587 0.00000 -0.00000 0.00001 0.00001 -1.07586 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.233525D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000415 -0.000000 -0.000778 2 1 0 0.002277 -0.000000 1.359849 3 1 0 1.338994 -0.000000 -0.077979 4 7 0 -0.470972 -0.000000 3.394115 5 1 0 -0.136121 0.814716 3.890767 6 1 0 -0.136121 -0.814716 3.890767 7 6 0 -1.933429 -0.000000 3.295288 8 1 0 -2.455386 -0.000000 4.257466 9 1 0 -2.252878 0.877587 2.734541 10 1 0 -2.252878 -0.877587 2.734541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360627 0.000000 3 H 1.340803 1.963202 0.000000 4 N 3.427463 2.088589 3.915535 0.000000 5 H 3.978257 2.662417 4.311691 1.011212 0.000000 6 H 3.978257 2.662417 4.311691 1.011212 1.629432 7 C 3.821492 2.737313 4.699753 1.465793 2.061232 8 H 4.915648 3.799512 5.761371 2.164087 2.485401 9 H 3.650952 2.783103 4.645640 2.092937 2.412773 10 H 3.650952 2.783103 4.645640 2.092937 2.946423 6 7 8 9 10 6 H 0.000000 7 C 2.061232 0.000000 8 H 2.485401 1.094635 0.000000 9 H 2.946423 1.089331 1.769313 0.000000 10 H 2.412773 1.089331 1.769313 1.755174 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147020 1.419996 -0.000000 2 1 0 -0.000000 0.688114 0.000000 3 1 0 -0.490479 2.589059 0.000000 4 7 0 1.458298 -0.807069 0.000000 5 1 0 2.057116 -0.792757 0.814716 6 1 0 2.057116 -0.792757 -0.814716 7 6 0 0.586715 -1.985582 -0.000000 8 1 0 1.115767 -2.943877 -0.000000 9 1 0 -0.057786 -1.952372 0.877587 10 1 0 -0.057786 -1.952372 -0.877587 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2518048 2.3714451 2.1867456 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0463329411 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0421770819 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000035 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000384 -0.000000000 -0.000000401 2 1 -0.000000404 -0.000000000 -0.000000131 3 1 0.000000298 0.000000000 0.000000041 4 7 0.000005857 0.000000000 -0.000000187 5 1 -0.000000388 0.000000783 0.000000570 6 1 -0.000000388 -0.000000783 0.000000570 7 6 -0.000007185 -0.000000000 0.000000079 8 1 0.000001081 0.000000000 0.000000439 9 1 0.000000757 0.000000517 -0.000000490 10 1 0.000000757 -0.000000517 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007185 RMS 0.000001754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004644 RMS 0.000000944 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.64D-10 DEPred=-1.23D-10 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.28D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00597 0.00822 0.00890 Eigenvalues --- 0.01769 0.05011 0.05501 0.06328 0.06384 Eigenvalues --- 0.11160 0.12424 0.16000 0.16188 0.16648 Eigenvalues --- 0.18433 0.24099 0.26312 0.33799 0.34460 Eigenvalues --- 0.34795 0.41596 0.45646 0.46815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.67215976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27328746D-03 Quartic linear search produced a step of 0.24426. Iteration 1 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 0.00000 -0.00000 0.00000 0.00000 2.53375 R3 3.94686 0.00000 -0.00001 0.00003 0.00001 3.94687 R4 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 R5 1.91091 0.00000 -0.00000 0.00000 0.00000 1.91091 R6 2.76995 0.00000 -0.00000 0.00001 0.00001 2.76995 R7 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 R8 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 A1 1.62704 -0.00000 0.00000 -0.00000 -0.00000 1.62704 A2 1.98596 0.00000 0.00001 0.00001 0.00002 1.98598 A3 1.98596 0.00000 0.00001 0.00001 0.00002 1.98598 A4 1.73190 -0.00000 -0.00002 -0.00002 -0.00004 1.73185 A5 1.87365 0.00000 0.00000 0.00000 0.00001 1.87366 A6 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94282 A7 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94282 A8 2.00037 -0.00000 0.00000 -0.00000 -0.00000 2.00037 A9 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A10 1.90423 -0.00000 0.00000 -0.00000 -0.00000 1.90423 A11 1.88877 0.00000 -0.00000 0.00000 0.00000 1.88877 A12 1.88877 0.00000 -0.00000 0.00000 0.00000 1.88877 A13 1.87344 0.00000 -0.00000 0.00000 0.00000 1.87344 A14 2.92984 0.00000 -0.00001 -0.00000 -0.00001 2.92984 A15 3.03081 0.00000 -0.00000 0.00000 -0.00000 3.03081 D1 1.11443 0.00000 0.00001 0.00001 0.00002 1.11445 D2 -1.11443 -0.00000 -0.00001 -0.00001 -0.00002 -1.11445 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02090 0.00000 0.00000 -0.00000 0.00000 -1.02090 D6 1.02090 -0.00000 -0.00000 0.00000 -0.00000 1.02090 D7 -1.04484 0.00000 -0.00000 -0.00000 -0.00000 -1.04484 D8 1.07586 0.00000 -0.00000 -0.00000 -0.00000 1.07586 D9 3.11765 0.00000 -0.00000 -0.00000 -0.00000 3.11765 D10 1.04484 -0.00000 0.00000 0.00000 0.00000 1.04484 D11 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D12 -1.07586 -0.00000 0.00000 0.00000 0.00000 -1.07586 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-7.042968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000378 -0.000000 -0.000763 2 1 0 0.002269 -0.000000 1.359863 3 1 0 1.338956 -0.000000 -0.077992 4 7 0 -0.470957 -0.000000 3.394142 5 1 0 -0.136122 0.814718 3.890802 6 1 0 -0.136122 -0.814718 3.890802 7 6 0 -1.933415 -0.000000 3.295268 8 1 0 -2.455398 -0.000000 4.257432 9 1 0 -2.252844 0.877588 2.734511 10 1 0 -2.252844 -0.877588 2.734511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360627 0.000000 3 H 1.340804 1.963201 0.000000 4 N 3.427468 2.088596 3.915545 0.000000 5 H 3.978276 2.662437 4.311722 1.011213 0.000000 6 H 3.978276 2.662437 4.311722 1.011213 1.629435 7 C 3.821437 2.737274 4.699712 1.465797 2.061235 8 H 4.915594 3.799478 5.761339 2.164088 2.485402 9 H 3.650876 2.783047 4.645574 2.092939 2.412773 10 H 3.650876 2.783047 4.645574 2.092939 2.946425 6 7 8 9 10 6 H 0.000000 7 C 2.061235 0.000000 8 H 2.485402 1.094635 0.000000 9 H 2.946425 1.089332 1.769316 0.000000 10 H 2.412773 1.089332 1.769316 1.755175 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147042 1.419960 0.000000 2 1 0 -0.000000 0.688112 0.000000 3 1 0 -0.490536 2.589042 0.000000 4 7 0 1.458335 -0.807044 0.000000 5 1 0 2.057152 -0.792742 0.814718 6 1 0 2.057152 -0.792742 -0.814718 7 6 0 0.586725 -1.985541 0.000000 8 1 0 1.115761 -2.943845 0.000000 9 1 0 -0.057774 -1.952314 0.877588 10 1 0 -0.057774 -1.952314 -0.877588 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2514022 2.3714830 2.1867737 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0465653621 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0424094219 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000008 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000379 -0.000000000 -0.000000124 2 1 -0.000000118 -0.000000000 -0.000000265 3 1 0.000000206 -0.000000000 0.000000058 4 7 0.000004101 0.000000000 -0.000001109 5 1 -0.000000496 0.000000157 0.000000680 6 1 -0.000000496 -0.000000157 0.000000680 7 6 -0.000004700 -0.000000000 0.000000435 8 1 0.000000679 -0.000000000 0.000000142 9 1 0.000000601 0.000000236 -0.000000249 10 1 0.000000601 -0.000000236 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002827 RMS 0.000000600 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.36D-10 DEPred=-7.04D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 6.22D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00355 0.00822 0.00871 Eigenvalues --- 0.01562 0.05203 0.05501 0.06385 0.07043 Eigenvalues --- 0.10825 0.12424 0.14605 0.16000 0.16401 Eigenvalues --- 0.17527 0.24118 0.26367 0.31540 0.34463 Eigenvalues --- 0.34795 0.35537 0.45646 0.45647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.96091103D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26995081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014593 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.25D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R3 3.94687 0.00000 0.00000 0.00006 0.00006 3.94694 R4 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 R5 1.91091 0.00000 0.00000 -0.00000 -0.00000 1.91091 R6 2.76995 0.00000 0.00000 0.00001 0.00001 2.76997 R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A1 1.62704 -0.00000 0.00000 0.00000 0.00000 1.62704 A2 1.98598 0.00000 0.00000 0.00007 0.00007 1.98604 A3 1.98598 0.00000 0.00000 0.00007 0.00007 1.98604 A4 1.73185 -0.00000 0.00000 -0.00014 -0.00014 1.73171 A5 1.87366 0.00000 0.00000 0.00001 0.00001 1.87367 A6 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94281 A7 1.94282 -0.00000 0.00000 -0.00000 -0.00000 1.94281 A8 2.00037 -0.00000 0.00000 -0.00001 -0.00001 2.00036 A9 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422 A10 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422 A11 1.88877 0.00000 0.00000 0.00001 0.00001 1.88878 A12 1.88877 0.00000 0.00000 0.00001 0.00001 1.88878 A13 1.87344 0.00000 0.00000 0.00000 0.00000 1.87345 A14 2.92984 0.00000 0.00000 -0.00010 -0.00010 2.92974 A15 3.03081 0.00000 0.00000 -0.00004 -0.00004 3.03077 D1 1.11445 0.00000 0.00000 0.00009 0.00009 1.11453 D2 -1.11445 -0.00000 0.00000 -0.00009 -0.00009 -1.11453 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02090 0.00000 0.00000 0.00000 0.00000 -1.02089 D6 1.02090 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D7 -1.04484 0.00000 0.00000 -0.00000 -0.00000 -1.04484 D8 1.07586 0.00000 0.00000 -0.00000 -0.00000 1.07586 D9 3.11765 0.00000 0.00000 -0.00000 -0.00000 3.11765 D10 1.04484 -0.00000 0.00000 0.00000 0.00000 1.04484 D11 -3.11765 -0.00000 0.00000 0.00000 0.00000 -3.11765 D12 -1.07586 -0.00000 0.00000 0.00000 0.00000 -1.07586 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000146 0.000004 NO Predicted change in Energy=-1.490066D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000230 -0.000000 -0.000695 2 1 0 0.002291 -0.000000 1.359928 3 1 0 1.338799 -0.000000 -0.078092 4 7 0 -0.470907 -0.000000 3.394249 5 1 0 -0.136137 0.814720 3.890949 6 1 0 -0.136137 -0.814720 3.890949 7 6 0 -1.933359 -0.000000 3.295195 8 1 0 -2.455454 -0.000000 4.257297 9 1 0 -2.252712 0.877589 2.734396 10 1 0 -2.252712 -0.877589 2.734396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340804 1.963200 0.000000 4 N 3.427479 2.088630 3.915633 0.000000 5 H 3.978348 2.662517 4.311901 1.011212 0.000000 6 H 3.978348 2.662517 4.311901 1.011212 1.629439 7 C 3.821212 2.737152 4.699583 1.465803 2.061237 8 H 4.915372 3.799376 5.761246 2.164089 2.485400 9 H 3.650567 2.782870 4.645342 2.092940 2.412770 10 H 3.650567 2.782870 4.645342 2.092940 2.946424 6 7 8 9 10 6 H 0.000000 7 C 2.061237 0.000000 8 H 2.485400 1.094634 0.000000 9 H 2.946424 1.089332 1.769320 0.000000 10 H 2.412770 1.089332 1.769320 1.755179 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147197 1.419754 0.000000 2 1 0 -0.000000 0.688154 0.000000 3 1 0 -0.490942 2.588978 0.000000 4 7 0 1.458519 -0.806871 -0.000000 5 1 0 2.057333 -0.792593 0.814720 6 1 0 2.057333 -0.792593 -0.814720 7 6 0 0.586864 -1.985344 -0.000000 8 1 0 1.115873 -2.943662 -0.000000 9 1 0 -0.057632 -1.952089 0.877589 10 1 0 -0.057632 -1.952089 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2499789 2.3716403 2.1868927 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0476562521 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0435000061 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000058 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000000000 -0.000000040 2 1 0.000000223 0.000000000 -0.000000052 3 1 -0.000000201 0.000000000 0.000000103 4 7 -0.000000074 -0.000000000 -0.000002745 5 1 0.000000042 -0.000000075 0.000001013 6 1 0.000000042 0.000000075 0.000001013 7 6 -0.000000201 -0.000000000 0.000000836 8 1 0.000000052 0.000000000 -0.000000244 9 1 0.000000032 -0.000000134 0.000000058 10 1 0.000000032 0.000000134 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002745 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000253 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.61D-10 DEPred=-1.49D-10 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.45D-04 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00422 0.00822 0.00872 Eigenvalues --- 0.01525 0.05231 0.05501 0.06386 0.06809 Eigenvalues --- 0.09504 0.12423 0.13925 0.16000 0.16459 Eigenvalues --- 0.17441 0.24025 0.26386 0.29669 0.34466 Eigenvalues --- 0.34795 0.35356 0.45182 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.69844794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27115418D-03 Quartic linear search produced a step of -0.10886. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 -0.00000 -0.00000 -0.00000 -0.00000 2.53375 R3 3.94694 -0.00000 -0.00001 0.00001 0.00000 3.94694 R4 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092 R5 1.91091 0.00000 0.00000 0.00000 0.00000 1.91092 R6 2.76997 0.00000 -0.00000 0.00000 0.00000 2.76997 R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 R8 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 R9 2.05854 -0.00000 -0.00000 -0.00000 -0.00000 2.05854 A1 1.62704 -0.00000 -0.00000 -0.00000 -0.00000 1.62704 A2 1.98604 0.00000 -0.00001 0.00000 -0.00000 1.98604 A3 1.98604 0.00000 -0.00001 0.00000 -0.00000 1.98604 A4 1.73171 0.00000 0.00002 0.00001 0.00002 1.73174 A5 1.87367 -0.00000 -0.00000 -0.00001 -0.00001 1.87366 A6 1.94281 -0.00000 0.00000 -0.00000 -0.00000 1.94281 A7 1.94281 -0.00000 0.00000 -0.00000 -0.00000 1.94281 A8 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A9 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A10 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A11 1.88878 -0.00000 -0.00000 0.00000 -0.00000 1.88878 A12 1.88878 -0.00000 -0.00000 0.00000 -0.00000 1.88878 A13 1.87345 -0.00000 -0.00000 0.00000 0.00000 1.87345 A14 2.92974 -0.00000 0.00001 -0.00000 0.00001 2.92974 A15 3.03077 -0.00000 0.00000 -0.00000 0.00000 3.03077 D1 1.11453 -0.00000 -0.00001 -0.00000 -0.00001 1.11452 D2 -1.11453 0.00000 0.00001 0.00000 0.00001 -1.11452 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02089 0.00000 -0.00000 -0.00000 -0.00000 -1.02089 D6 1.02089 -0.00000 0.00000 0.00000 0.00000 1.02089 D7 -1.04484 0.00000 0.00000 0.00001 0.00001 -1.04483 D8 1.07586 0.00000 0.00000 0.00001 0.00001 1.07586 D9 3.11765 0.00000 0.00000 0.00001 0.00001 3.11765 D10 1.04484 -0.00000 -0.00000 -0.00001 -0.00001 1.04483 D11 -3.11765 -0.00000 -0.00000 -0.00001 -0.00001 -3.11765 D12 -1.07586 -0.00000 -0.00000 -0.00001 -0.00001 -1.07586 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.865692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000253 -0.000000 -0.000709 2 1 0 0.002296 -0.000000 1.359914 3 1 0 1.338822 -0.000000 -0.078088 4 7 0 -0.470914 -0.000000 3.394234 5 1 0 -0.136139 0.814719 3.890934 6 1 0 -0.136139 -0.814719 3.890934 7 6 0 -1.933369 -0.000000 3.295207 8 1 0 -2.455446 -0.000000 4.257318 9 1 0 -2.252732 0.877589 2.734414 10 1 0 -2.252732 -0.877589 2.734414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340804 1.963199 0.000000 4 N 3.427482 2.088632 3.915630 0.000000 5 H 3.978348 2.662516 4.311892 1.011213 0.000000 6 H 3.978348 2.662516 4.311892 1.011213 1.629437 7 C 3.821251 2.737181 4.699612 1.465804 2.061236 8 H 4.915410 3.799401 5.761269 2.164090 2.485396 9 H 3.650617 2.782906 4.645384 2.092941 2.412770 10 H 3.650617 2.782906 4.645384 2.092941 2.946423 6 7 8 9 10 6 H 0.000000 7 C 2.061236 0.000000 8 H 2.485396 1.094634 0.000000 9 H 2.946423 1.089332 1.769320 0.000000 10 H 2.412770 1.089332 1.769320 1.755179 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147180 1.419783 -0.000000 2 1 0 -0.000000 0.688156 -0.000000 3 1 0 -0.490896 2.588991 -0.000000 4 7 0 1.458496 -0.806894 0.000000 5 1 0 2.057313 -0.792618 0.814719 6 1 0 2.057313 -0.792618 -0.814719 7 6 0 0.586850 -1.985374 0.000000 8 1 0 1.115867 -2.943688 0.000000 9 1 0 -0.057646 -1.952124 0.877589 10 1 0 -0.057646 -1.952124 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2501663 2.3716095 2.1868684 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0473924131 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0432362312 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000078 0.000000000 -0.000000088 2 1 0.000000043 -0.000000000 0.000000115 3 1 -0.000000160 0.000000000 -0.000000009 4 7 -0.000000125 -0.000000000 -0.000001530 5 1 -0.000000036 -0.000000224 0.000000573 6 1 -0.000000036 0.000000224 0.000000573 7 6 0.000000253 -0.000000000 0.000000586 8 1 0.000000001 0.000000000 -0.000000126 9 1 -0.000000009 -0.000000066 -0.000000048 10 1 -0.000000009 0.000000066 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001530 RMS 0.000000347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000139 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.72D-11 DEPred=-1.87D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.44D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00470 0.00822 0.00998 Eigenvalues --- 0.01655 0.02753 0.05499 0.05501 0.06386 Eigenvalues --- 0.10436 0.12423 0.14227 0.16000 0.16517 Eigenvalues --- 0.17578 0.24150 0.26343 0.31242 0.34485 Eigenvalues --- 0.34795 0.35320 0.45041 0.45646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.09818235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27139394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.62D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 -0.00000 0.00000 -0.00000 -0.00000 2.53375 R3 3.94694 -0.00000 0.00000 0.00002 0.00002 3.94696 R4 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 R5 1.91092 0.00000 0.00000 0.00000 0.00000 1.91092 R6 2.76997 -0.00000 0.00000 0.00000 0.00000 2.76997 R7 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 A1 1.62704 0.00000 0.00000 0.00000 0.00000 1.62704 A2 1.98604 0.00000 0.00000 0.00002 0.00002 1.98605 A3 1.98604 0.00000 0.00000 0.00002 0.00002 1.98605 A4 1.73174 0.00000 0.00000 -0.00000 -0.00000 1.73173 A5 1.87366 -0.00000 0.00000 -0.00001 -0.00001 1.87365 A6 1.94281 -0.00000 0.00000 -0.00001 -0.00001 1.94280 A7 1.94281 -0.00000 0.00000 -0.00001 -0.00001 1.94280 A8 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A9 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A10 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90422 A11 1.88878 -0.00000 0.00000 0.00000 0.00000 1.88878 A12 1.88878 -0.00000 0.00000 0.00000 0.00000 1.88878 A13 1.87345 -0.00000 0.00000 0.00000 0.00000 1.87345 A14 2.92974 -0.00000 0.00000 -0.00004 -0.00004 2.92970 A15 3.03077 -0.00000 0.00000 -0.00002 -0.00002 3.03075 D1 1.11452 0.00000 0.00000 0.00001 0.00001 1.11454 D2 -1.11452 -0.00000 0.00000 -0.00001 -0.00001 -1.11454 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D7 -1.04483 0.00000 0.00000 0.00001 0.00001 -1.04482 D8 1.07586 0.00000 0.00000 0.00001 0.00001 1.07588 D9 3.11765 0.00000 0.00000 0.00001 0.00001 3.11767 D10 1.04483 -0.00000 0.00000 -0.00001 -0.00001 1.04482 D11 -3.11765 -0.00000 0.00000 -0.00001 -0.00001 -3.11767 D12 -1.07586 -0.00000 0.00000 -0.00001 -0.00001 -1.07588 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.724368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000236 -0.000000 -0.000702 2 1 0 0.002322 -0.000000 1.359921 3 1 0 1.338801 -0.000000 -0.078124 4 7 0 -0.470908 -0.000000 3.394246 5 1 0 -0.136147 0.814716 3.890962 6 1 0 -0.136147 -0.814716 3.890962 7 6 0 -1.933364 -0.000000 3.295199 8 1 0 -2.455454 -0.000000 4.257303 9 1 0 -2.252718 0.877589 2.734402 10 1 0 -2.252718 -0.877589 2.734402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360624 0.000000 3 H 1.340803 1.963199 0.000000 4 N 3.427484 2.088642 3.915661 0.000000 5 H 3.978368 2.662537 4.311946 1.011214 0.000000 6 H 3.978368 2.662537 4.311946 1.011214 1.629432 7 C 3.821226 2.737185 4.699615 1.465806 2.061234 8 H 4.915385 3.799406 5.761276 2.164090 2.485387 9 H 3.650583 2.782907 4.645372 2.092941 2.412770 10 H 3.650583 2.782907 4.645372 2.092941 2.946422 6 7 8 9 10 6 H 0.000000 7 C 2.061234 0.000000 8 H 2.485387 1.094633 0.000000 9 H 2.946422 1.089332 1.769320 0.000000 10 H 2.412770 1.089332 1.769320 1.755179 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147224 1.419738 -0.000000 2 1 0 -0.000000 0.688181 0.000000 3 1 0 -0.491012 2.588986 0.000000 4 7 0 1.458532 -0.806847 0.000000 5 1 0 2.057354 -0.792574 0.814716 6 1 0 2.057354 -0.792574 -0.814716 7 6 0 0.586903 -1.985342 -0.000000 8 1 0 1.115933 -2.943647 -0.000000 9 1 0 -0.057593 -1.952101 0.877589 10 1 0 -0.057593 -1.952101 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2500178 2.3716242 2.1868792 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0474651810 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0433089842 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000016 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000000 0.000000473 2 1 -0.000000355 0.000000000 -0.000000263 3 1 0.000000293 0.000000000 -0.000000036 4 7 0.000000092 0.000000000 0.000000436 5 1 -0.000000138 -0.000000453 -0.000000293 6 1 -0.000000138 0.000000453 -0.000000293 7 6 0.000000881 -0.000000000 -0.000000314 8 1 -0.000000292 0.000000000 0.000000362 9 1 -0.000000113 -0.000000121 -0.000000036 10 1 -0.000000113 0.000000121 -0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000209 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -5.06D-12 DEPred=-1.72D-11 R= 2.93D-01 Trust test= 2.93D-01 RLast= 6.44D-05 DXMaxT set to 7.50D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00590 0.00822 0.00863 Eigenvalues --- 0.01521 0.01961 0.05404 0.05501 0.06386 Eigenvalues --- 0.10338 0.12423 0.13969 0.16000 0.16695 Eigenvalues --- 0.17700 0.24484 0.26620 0.31064 0.34459 Eigenvalues --- 0.34731 0.34795 0.45646 0.46033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.04132344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27475856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 -0.00000 0.00000 0.00000 0.00000 2.57121 R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R3 3.94696 -0.00000 0.00000 -0.00002 -0.00002 3.94694 R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R6 2.76997 -0.00000 0.00000 -0.00000 -0.00000 2.76997 R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R8 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 R9 2.05854 -0.00000 0.00000 -0.00000 -0.00000 2.05854 A1 1.62704 0.00000 0.00000 -0.00000 -0.00000 1.62704 A2 1.98605 0.00000 0.00000 -0.00000 -0.00000 1.98605 A3 1.98605 0.00000 0.00000 -0.00000 -0.00000 1.98605 A4 1.73173 -0.00000 0.00000 0.00001 0.00001 1.73174 A5 1.87365 0.00000 0.00000 -0.00000 -0.00000 1.87365 A6 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280 A7 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280 A8 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A11 1.88878 -0.00000 0.00000 -0.00000 -0.00000 1.88878 A12 1.88878 -0.00000 0.00000 -0.00000 -0.00000 1.88878 A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A14 2.92970 0.00000 0.00000 0.00003 0.00003 2.92974 A15 3.03075 0.00000 0.00000 0.00001 0.00001 3.03077 D1 1.11454 -0.00000 0.00000 -0.00001 -0.00001 1.11453 D2 -1.11454 0.00000 0.00000 0.00001 0.00001 -1.11453 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482 D8 1.07588 0.00000 0.00000 -0.00000 -0.00000 1.07588 D9 3.11767 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04482 D11 -3.11767 0.00000 0.00000 0.00000 0.00000 -3.11766 D12 -1.07588 -0.00000 0.00000 0.00000 0.00000 -1.07588 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.126102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000251 -0.000000 -0.000709 2 1 0 0.002300 -0.000000 1.359914 3 1 0 1.338819 -0.000000 -0.078094 4 7 0 -0.470911 -0.000000 3.394231 5 1 0 -0.136142 0.814716 3.890941 6 1 0 -0.136142 -0.814716 3.890941 7 6 0 -1.933368 -0.000000 3.295205 8 1 0 -2.455444 -0.000000 4.257317 9 1 0 -2.252731 0.877589 2.734413 10 1 0 -2.252731 -0.877589 2.734413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340803 1.963199 0.000000 4 N 3.427478 2.088629 3.915630 0.000000 5 H 3.978355 2.662522 4.311904 1.011214 0.000000 6 H 3.978355 2.662522 4.311904 1.011214 1.629431 7 C 3.821247 2.737182 4.699612 1.465805 2.061233 8 H 4.915406 3.799401 5.761269 2.164090 2.485388 9 H 3.650614 2.782908 4.645384 2.092941 2.412770 10 H 3.650614 2.782908 4.645384 2.092941 2.946422 6 7 8 9 10 6 H 0.000000 7 C 2.061233 0.000000 8 H 2.485388 1.094633 0.000000 9 H 2.946422 1.089332 1.769319 0.000000 10 H 2.412770 1.089332 1.769319 1.755178 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147187 1.419776 0.000000 2 1 0 -0.000000 0.688160 0.000000 3 1 0 -0.490914 2.588989 0.000000 4 7 0 1.458499 -0.806883 -0.000000 5 1 0 2.057321 -0.792615 0.814716 6 1 0 2.057321 -0.792615 -0.814716 7 6 0 0.586860 -1.985370 -0.000000 8 1 0 1.115881 -2.943680 -0.000000 9 1 0 -0.057637 -1.952123 0.877589 10 1 0 -0.057637 -1.952123 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715 Basis read from rwf: (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0474219655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0432657847 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 0.000000000 0.000000104 2 1 -0.000000013 0.000000000 -0.000000095 3 1 0.000000205 -0.000000000 -0.000000033 4 7 0.000000046 0.000000000 0.000000406 5 1 0.000000009 0.000000065 -0.000000165 6 1 0.000000009 -0.000000065 -0.000000165 7 6 0.000000086 -0.000000000 -0.000000078 8 1 -0.000000041 -0.000000000 0.000000219 9 1 -0.000000034 0.000000078 -0.000000097 10 1 -0.000000034 -0.000000078 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000406 RMS 0.000000121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000072 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 1.48D-11 DEPred=-1.13D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00230 0.00652 0.00822 0.00855 Eigenvalues --- 0.01567 0.02236 0.05472 0.05501 0.06385 Eigenvalues --- 0.10209 0.12423 0.13990 0.16000 0.16758 Eigenvalues --- 0.17970 0.24494 0.26636 0.30477 0.34742 Eigenvalues --- 0.34795 0.36351 0.45646 0.46248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.74525107D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.27497423D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.60D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R3 3.94694 -0.00000 0.00000 -0.00000 -0.00000 3.94694 R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R6 2.76997 0.00000 0.00000 -0.00000 -0.00000 2.76997 R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A1 1.62704 0.00000 0.00000 0.00000 0.00000 1.62704 A2 1.98605 -0.00000 0.00000 -0.00000 -0.00000 1.98605 A3 1.98605 -0.00000 0.00000 -0.00000 -0.00000 1.98605 A4 1.73174 -0.00000 0.00000 -0.00000 -0.00000 1.73174 A5 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A6 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280 A7 1.94280 0.00000 0.00000 0.00000 0.00000 1.94280 A8 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A11 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878 A12 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878 A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A14 2.92974 0.00000 0.00000 0.00000 0.00000 2.92974 A15 3.03077 0.00000 0.00000 0.00000 0.00000 3.03077 D1 1.11453 0.00000 0.00000 -0.00000 -0.00000 1.11453 D2 -1.11453 -0.00000 0.00000 0.00000 0.00000 -1.11453 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04483 D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07587 D9 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04483 D11 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11766 D12 -1.07588 0.00000 0.00000 0.00000 0.00000 -1.07587 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.142236D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3606 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3408 -DE/DX = 0.0 ! ! R3 R(2,4) 2.0886 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0112 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0112 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4658 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.2224 -DE/DX = 0.0 ! ! A2 A(2,4,5) 113.7923 -DE/DX = 0.0 ! ! A3 A(2,4,6) 113.7923 -DE/DX = 0.0 ! ! A4 A(2,4,7) 99.2213 -DE/DX = 0.0 ! ! A5 A(5,4,6) 107.3521 -DE/DX = 0.0 ! ! A6 A(5,4,7) 111.3143 -DE/DX = 0.0 ! ! A7 A(6,4,7) 111.3143 -DE/DX = 0.0 ! ! A8 A(4,7,8) 114.6122 -DE/DX = 0.0 ! ! A9 A(4,7,9) 109.1039 -DE/DX = 0.0 ! ! A10 A(4,7,10) 109.1039 -DE/DX = 0.0 ! ! A11 A(8,7,9) 108.2192 -DE/DX = 0.0 ! ! A12 A(8,7,10) 108.2192 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.3407 -DE/DX = 0.0 ! ! A14 L(1,2,4,9,-1) 167.8616 -DE/DX = 0.0 ! ! A15 L(1,2,4,9,-2) 173.6501 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) 63.8577 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) -63.8577 -DE/DX = 0.0 ! ! D3 D(3,1,4,7) 180.0 -DE/DX = 0.0 ! ! D4 D(2,4,7,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,4,7,9) -58.4929 -DE/DX = 0.0 ! ! D6 D(2,4,7,10) 58.4929 -DE/DX = 0.0 ! ! D7 D(5,4,7,8) -59.8639 -DE/DX = 0.0 ! ! D8 D(5,4,7,9) 61.6431 -DE/DX = 0.0 ! ! D9 D(5,4,7,10) 178.629 -DE/DX = 0.0 ! ! D10 D(6,4,7,8) 59.8639 -DE/DX = 0.0 ! ! D11 D(6,4,7,9) -178.629 -DE/DX = 0.0 ! ! D12 D(6,4,7,10) -61.6431 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000251 -0.000000 -0.000709 2 1 0 0.002300 -0.000000 1.359914 3 1 0 1.338819 -0.000000 -0.078094 4 7 0 -0.470911 -0.000000 3.394231 5 1 0 -0.136142 0.814716 3.890941 6 1 0 -0.136142 -0.814716 3.890941 7 6 0 -1.933368 -0.000000 3.295205 8 1 0 -2.455444 -0.000000 4.257317 9 1 0 -2.252731 0.877589 2.734413 10 1 0 -2.252731 -0.877589 2.734413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340803 1.963199 0.000000 4 N 3.427478 2.088629 3.915630 0.000000 5 H 3.978355 2.662522 4.311904 1.011214 0.000000 6 H 3.978355 2.662522 4.311904 1.011214 1.629431 7 C 3.821247 2.737182 4.699612 1.465805 2.061233 8 H 4.915406 3.799401 5.761269 2.164090 2.485388 9 H 3.650614 2.782908 4.645384 2.092941 2.412770 10 H 3.650614 2.782908 4.645384 2.092941 2.946422 6 7 8 9 10 6 H 0.000000 7 C 2.061233 0.000000 8 H 2.485388 1.094633 0.000000 9 H 2.946422 1.089332 1.769319 0.000000 10 H 2.412770 1.089332 1.769319 1.755178 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147187 1.419776 0.000000 2 1 0 0.000000 0.688160 0.000000 3 1 0 -0.490914 2.588989 0.000000 4 7 0 1.458499 -0.806883 0.000000 5 1 0 2.057321 -0.792615 0.814716 6 1 0 2.057321 -0.792615 -0.814716 7 6 0 0.586860 -1.985370 -0.000000 8 1 0 1.115881 -2.943680 -0.000000 9 1 0 -0.057637 -1.952123 0.877589 10 1 0 -0.057637 -1.952123 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37195 0.37263 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69441 0.69874 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83635 0.83731 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95417 0.95999 0.98571 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06021 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14552 Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19530 Alpha virt. eigenvalues -- 1.20642 1.21979 1.22565 1.25391 1.26203 Alpha virt. eigenvalues -- 1.27905 1.31194 1.31433 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56603 1.60803 Alpha virt. eigenvalues -- 1.69292 1.69453 1.77134 1.78466 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90912 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10332 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451 Alpha virt. eigenvalues -- 2.23591 2.26409 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56960 2.57650 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80410 Alpha virt. eigenvalues -- 2.80936 2.82456 2.82477 2.85053 2.88351 Alpha virt. eigenvalues -- 2.88541 2.90573 2.92129 2.92582 2.94418 Alpha virt. eigenvalues -- 2.94438 2.98441 3.00870 3.01513 3.05081 Alpha virt. eigenvalues -- 3.07232 3.08594 3.09636 3.13238 3.14288 Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33876 Alpha virt. eigenvalues -- 3.35928 3.38908 3.39468 3.39955 3.45823 Alpha virt. eigenvalues -- 3.46800 3.51369 3.52317 3.52934 3.54102 Alpha virt. eigenvalues -- 3.58288 3.63373 3.69942 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78924 3.79436 3.85497 3.87092 3.89543 Alpha virt. eigenvalues -- 3.96231 3.96467 3.99914 4.03627 4.07543 Alpha virt. eigenvalues -- 4.11800 4.14873 4.16804 4.28990 4.29195 Alpha virt. eigenvalues -- 4.31365 4.37420 4.39379 4.45959 4.53100 Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34674 Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73088 5.80222 5.80644 5.81010 5.82292 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88944 5.91150 5.93636 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06833 6.11255 Alpha virt. eigenvalues -- 6.15503 6.16377 6.19347 6.22217 6.23274 Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569 Alpha virt. eigenvalues -- 6.44417 6.48434 6.49803 6.53104 6.54576 Alpha virt. eigenvalues -- 6.58454 6.59696 6.61021 6.66160 6.71710 Alpha virt. eigenvalues -- 6.72193 6.77432 6.83421 6.85545 6.86094 Alpha virt. eigenvalues -- 6.91974 6.94036 6.97671 7.06375 7.06761 Alpha virt. eigenvalues -- 7.11691 7.14447 7.17123 7.22789 7.24288 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37174 7.44775 Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347 Alpha virt. eigenvalues -- 7.57909 7.59879 7.60311 7.64945 7.74000 Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85361 Alpha virt. eigenvalues -- 7.91695 7.92237 7.94380 7.96745 8.00924 Alpha virt. eigenvalues -- 8.01044 8.01983 8.03348 8.05055 8.06705 Alpha virt. eigenvalues -- 8.07200 8.09572 8.13929 8.16710 8.19947 Alpha virt. eigenvalues -- 8.20369 8.23230 8.23975 8.27779 8.30416 Alpha virt. eigenvalues -- 8.32206 8.34247 8.38228 8.41397 8.42926 Alpha virt. eigenvalues -- 8.45363 8.46127 8.50853 8.52124 8.54773 Alpha virt. eigenvalues -- 8.55900 8.59335 8.61286 8.67139 8.69987 Alpha virt. eigenvalues -- 8.70609 8.76728 8.82918 8.84061 8.85924 Alpha virt. eigenvalues -- 8.86748 8.88105 8.89569 8.89783 8.93154 Alpha virt. eigenvalues -- 8.95784 8.96906 9.01103 9.08583 9.09432 Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40268 9.43623 Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76957 Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738 Alpha virt. eigenvalues -- 10.03297 10.07476 10.24941 10.39652 10.40595 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65600 10.70949 10.92213 Alpha virt. eigenvalues -- 11.27464 11.39764 11.67692 11.77339 11.77621 Alpha virt. eigenvalues -- 11.91265 12.02389 12.15281 13.31060 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02039 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27954 84.14571 148.08787 197.59663 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316379 0.353865 -0.005051 -0.000566 -0.000566 2 H 0.316379 0.493361 -0.008795 0.058137 -0.005574 -0.005574 3 H 0.353865 -0.008795 0.593928 0.006060 -0.000171 -0.000171 4 N -0.005051 0.058137 0.006060 6.652117 0.300177 0.300177 5 H -0.000566 -0.005574 -0.000171 0.300177 0.576786 0.006096 6 H -0.000566 -0.005574 -0.000171 0.300177 0.006096 0.576786 7 C 0.003510 -0.012502 -0.001021 0.271716 -0.041539 -0.041539 8 H 0.000280 0.001997 0.000023 -0.054422 0.002654 0.002654 9 H 0.001039 -0.000167 0.000073 -0.054247 -0.013980 -0.001244 10 H 0.001039 -0.000167 0.000073 -0.054247 -0.001244 -0.013980 7 8 9 10 1 S 0.003510 0.000280 0.001039 0.001039 2 H -0.012502 0.001997 -0.000167 -0.000167 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271716 -0.054422 -0.054247 -0.054247 5 H -0.041539 0.002654 -0.013980 -0.001244 6 H -0.041539 0.002654 -0.001244 -0.013980 7 C 4.611025 0.395908 0.415961 0.415961 8 H 0.395908 0.646770 -0.017099 -0.017099 9 H 0.415961 -0.017099 0.633494 -0.013611 10 H 0.415961 -0.017099 -0.013611 0.633494 Mulliken charges: 1 1 S -0.273756 2 H 0.162905 3 H 0.056135 4 N -0.420417 5 H 0.177360 6 H 0.177360 7 C -0.017480 8 H 0.038333 9 H 0.049780 10 H 0.049780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065698 7 C 0.120413 Electronic spatial extent (au): = 547.5064 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0000 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3998 YY= -26.1109 ZZ= -29.5776 XY= 0.2507 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2507 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0000 XYY= 2.8534 XXY= -5.7372 XXZ= 0.0000 XZZ= 6.7174 YZZ= -5.4238 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0342 YYYY= -421.3209 ZZZZ= -51.2096 XXXY= 115.8767 XXXZ= 0.0000 YYYX= 113.5320 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6700 XXZZ= -48.0468 YYZZ= -88.5682 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4405 N-N= 1.020432657847D+02 E-N=-1.377088705063D+03 KE= 4.941817263160D+02 Symmetry A' KE= 4.507244284766D+02 Symmetry A" KE= 4.345729783943D+01 B after Tr= -0.000151 0.000000 0.000017 Rot= 1.000000 -0.000000 -0.000004 0.000000 Ang= -0.00 deg. Final structure in terms of initial Z-matrix: S H,1,B1 H,1,B2,2,A2 N,2,B3,1,A3,3,D3,0 H,4,B4,2,A4,1,D4,0 H,4,B5,5,A5,2,D5,0 C,4,B6,2,A6,1,D6,0 H,7,B7,4,A7,2,D7,0 H,7,B8,4,A8,2,D8,0 H,7,B9,4,A9,2,D9,0 Variables: B1=1.36062451 B2=1.34080337 A2=93.22238591 B3=2.08862932 A3=166.81873306 D3=180. B4=1.01121376 A4=113.79234949 D4=-118.29575651 B5=1.01121376 A5=107.35211603 D5=126.84682563 B6=1.46580522 A6=99.22128484 D6=0. B7=1.09463329 A7=114.61215955 D7=180. B8=1.08933157 A8=109.10390024 D8=-58.49294184 B9=1.08933157 A9=109.10390024 D9=58.49294184 1\1\GINC-N004\FOpt\RB3LYP\Gen\C1H7N1S1\MGRANERI\14-Sep-2021\0\\#n B3LY P gen integral=superfine empiricaldispersion=GD3 opt=(vtight,maxcycle= 100) freq=anharmonic symm=loose\\Methylamine-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPPD\\0,1\S,0.0002510044,0.,-0.000708701 5\H,0.0023004677,0.,1.35991426\H,1.338819353,0.,-0.0780937318\N,-0.470 9113003,0.,3.3942306187\H,-0.1361422511,0.8147155383,3.8909413365\H,-0 .1361422511,-0.8147155383,3.8909413365\C,-1.9333677643,0.,3.2952052668 \H,-2.4554438482,0.,4.2573167948\H,-2.2527308046,0.8775890145,2.734412 9363\H,-2.2527308046,-0.8775890145,2.7344129363\\Version=ES64L-G16RevA .03\State=1-A'\HF=-495.3618581\RMSD=6.372e-09\RMSF=1.215e-07\Dipole=-0 .0019912,0.,1.1957041\Quadrupole=1.0694141,-1.3988494,0.3294354,0.,-0. 3569562,0.\PG=CS [SG(C1H3N1S1),X(H4)]\\@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 3 hours 12 minutes 56.5 seconds. Elapsed time: 0 days 0 hours 17 minutes 15.2 seconds. File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 14 14:59:07 2021. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/6=100,7=1,10=4,29=7,30=1,38=21,40=1,80=1/1,6,3; 2/12=2,17=4,18=3,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,75=-7,82=7,116=1,124=31,140=1/1,2,3; 4/5=101,69=2/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,71=2/1,2,3,16; 1/6=100,7=1,38=20,80=1/6(3); 7/8=1,25=202,44=-1,71=1,92=10/16,17; 1/6=100,7=1,10=4,30=1,38=20,80=1/3; 99//99; 3/5=7,6=1,11=2,14=-2,25=1,30=1,70=5,71=2,74=-5,75=-7,82=7,116=1,124=31,140=1/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,60=-2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,25=1,71=1/1,2,3,16; 1/6=100,7=1,38=20,80=1/6(-8); 7/8=1,25=202,44=-1,71=1,92=10/16,17; 1/6=100,7=1,10=4,30=1,38=20,80=1/3; 99//99; Structure from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" ---------------------------------------------------------------------- Methylamine-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPP D ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.0002510044,0.,-0.0007087015 H,0,0.0023004677,0.,1.35991426 H,0,1.338819353,0.,-0.0780937318 N,0,-0.4709113003,0.,3.3942306187 H,0,-0.1361422511,0.8147155383,3.8909413365 H,0,-0.1361422511,-0.8147155383,3.8909413365 C,0,-1.9333677643,0.,3.2952052668 H,0,-2.4554438482,0.,4.2573167948 H,0,-2.2527308046,0.8775890145,2.7344129363 H,0,-2.2527308046,-0.8775890145,2.7344129363 Recover connectivity data from disk. Numerical evaluation of third derivatives. Nuclear step= 0.010000 Angstroms, electric field step= 0.000333 atomic units, NStep=1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3606 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3408 calculate D2E/DX2 analytically ! ! R3 R(2,4) 2.0886 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0112 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0112 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.4658 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 93.2224 calculate D2E/DX2 analytically ! ! A2 A(2,4,5) 113.7923 calculate D2E/DX2 analytically ! ! A3 A(2,4,6) 113.7923 calculate D2E/DX2 analytically ! ! A4 A(2,4,7) 99.2213 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 107.3521 calculate D2E/DX2 analytically ! ! A6 A(5,4,7) 111.3143 calculate D2E/DX2 analytically ! ! A7 A(6,4,7) 111.3143 calculate D2E/DX2 analytically ! ! A8 A(4,7,8) 114.6122 calculate D2E/DX2 analytically ! ! A9 A(4,7,9) 109.1039 calculate D2E/DX2 analytically ! ! A10 A(4,7,10) 109.1039 calculate D2E/DX2 analytically ! ! A11 A(8,7,9) 108.2192 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 108.2192 calculate D2E/DX2 analytically ! ! A13 A(9,7,10) 107.3407 calculate D2E/DX2 analytically ! ! A14 L(1,2,4,9,-1) 167.8616 calculate D2E/DX2 analytically ! ! A15 L(1,2,4,9,-2) 173.6501 calculate D2E/DX2 analytically ! ! D1 D(3,1,4,5) 63.8577 calculate D2E/DX2 analytically ! ! D2 D(3,1,4,6) -63.8577 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,7) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,4,7,8) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,4,7,9) -58.4929 calculate D2E/DX2 analytically ! ! D6 D(2,4,7,10) 58.4929 calculate D2E/DX2 analytically ! ! D7 D(5,4,7,8) -59.8639 calculate D2E/DX2 analytically ! ! D8 D(5,4,7,9) 61.6431 calculate D2E/DX2 analytically ! ! D9 D(5,4,7,10) 178.629 calculate D2E/DX2 analytically ! ! D10 D(6,4,7,8) 59.8639 calculate D2E/DX2 analytically ! ! D11 D(6,4,7,9) -178.629 calculate D2E/DX2 analytically ! ! D12 D(6,4,7,10) -61.6431 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000251 -0.000000 -0.000709 2 1 0 0.002300 -0.000000 1.359914 3 1 0 1.338819 -0.000000 -0.078094 4 7 0 -0.470911 -0.000000 3.394231 5 1 0 -0.136142 0.814716 3.890941 6 1 0 -0.136142 -0.814716 3.890941 7 6 0 -1.933368 -0.000000 3.295205 8 1 0 -2.455444 -0.000000 4.257317 9 1 0 -2.252731 0.877589 2.734413 10 1 0 -2.252731 -0.877589 2.734413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340803 1.963199 0.000000 4 N 3.427478 2.088629 3.915630 0.000000 5 H 3.978355 2.662522 4.311904 1.011214 0.000000 6 H 3.978355 2.662522 4.311904 1.011214 1.629431 7 C 3.821247 2.737182 4.699612 1.465805 2.061233 8 H 4.915406 3.799401 5.761269 2.164090 2.485388 9 H 3.650614 2.782908 4.645384 2.092941 2.412770 10 H 3.650614 2.782908 4.645384 2.092941 2.946422 6 7 8 9 10 6 H 0.000000 7 C 2.061233 0.000000 8 H 2.485388 1.094633 0.000000 9 H 2.946422 1.089332 1.769319 0.000000 10 H 2.412770 1.089332 1.769319 1.755178 0.000000 Stoichiometry CH7NS Framework group CS[SG(CH3NS),X(H4)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147187 1.419776 0.000000 2 1 0 0.000000 0.688160 -0.000000 3 1 0 -0.490914 2.588989 -0.000000 4 7 0 1.458499 -0.806883 -0.000000 5 1 0 2.057321 -0.792615 0.814716 6 1 0 2.057321 -0.792615 -0.814716 7 6 0 0.586860 -1.985370 0.000000 8 1 0 1.115881 -2.943680 -0.000000 9 1 0 -0.057637 -1.952123 0.877589 10 1 0 -0.057637 -1.952123 -0.877589 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2501749 2.3716133 2.1868715 Basis read from chk: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" (5D, 7F) There are 325 symmetry adapted cartesian basis functions of A' symmetry. There are 195 symmetry adapted cartesian basis functions of A" symmetry. There are 266 symmetry adapted basis functions of A' symmetry. There are 170 symmetry adapted basis functions of A" symmetry. 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0474219655 Hartrees. NAtoms= 10 NActive= 10 NUniq= 8 SFac= 1.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 102.0432657847 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 266 170 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 265 169 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858122 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44393605D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.77D-14 3.70D-09 XBig12= 4.27D+01 1.86D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.77D-14 3.70D-09 XBig12= 4.64D+00 6.87D-01. 27 vectors produced by pass 2 Test12= 2.77D-14 3.70D-09 XBig12= 1.29D-01 6.46D-02. 27 vectors produced by pass 3 Test12= 2.77D-14 3.70D-09 XBig12= 4.90D-04 4.45D-03. 27 vectors produced by pass 4 Test12= 2.77D-14 3.70D-09 XBig12= 1.80D-06 1.99D-04. 19 vectors produced by pass 5 Test12= 2.77D-14 3.70D-09 XBig12= 2.92D-09 8.40D-06. 4 vectors produced by pass 6 Test12= 2.77D-14 3.70D-09 XBig12= 2.63D-12 2.38D-07. 3 vectors produced by pass 7 Test12= 2.77D-14 3.70D-09 XBig12= 2.67D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37195 0.37263 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83635 0.83731 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95417 0.95999 0.98571 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06021 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14552 Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19530 Alpha virt. eigenvalues -- 1.20642 1.21979 1.22565 1.25391 1.26203 Alpha virt. eigenvalues -- 1.27905 1.31194 1.31433 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56603 1.60803 Alpha virt. eigenvalues -- 1.69292 1.69453 1.77134 1.78466 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90912 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10332 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451 Alpha virt. eigenvalues -- 2.23591 2.26409 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56960 2.57650 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80410 Alpha virt. eigenvalues -- 2.80936 2.82456 2.82477 2.85053 2.88351 Alpha virt. eigenvalues -- 2.88541 2.90573 2.92129 2.92582 2.94418 Alpha virt. eigenvalues -- 2.94438 2.98441 3.00870 3.01513 3.05081 Alpha virt. eigenvalues -- 3.07232 3.08594 3.09636 3.13238 3.14288 Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33876 Alpha virt. eigenvalues -- 3.35928 3.38908 3.39468 3.39955 3.45823 Alpha virt. eigenvalues -- 3.46800 3.51369 3.52317 3.52934 3.54102 Alpha virt. eigenvalues -- 3.58288 3.63373 3.69942 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78924 3.79436 3.85497 3.87092 3.89543 Alpha virt. eigenvalues -- 3.96231 3.96467 3.99914 4.03627 4.07543 Alpha virt. eigenvalues -- 4.11800 4.14873 4.16804 4.28990 4.29195 Alpha virt. eigenvalues -- 4.31365 4.37420 4.39379 4.45959 4.53100 Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34674 Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73088 5.80222 5.80644 5.81010 5.82292 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88944 5.91150 5.93636 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06833 6.11255 Alpha virt. eigenvalues -- 6.15503 6.16377 6.19347 6.22217 6.23274 Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569 Alpha virt. eigenvalues -- 6.44417 6.48434 6.49803 6.53104 6.54576 Alpha virt. eigenvalues -- 6.58454 6.59696 6.61021 6.66160 6.71710 Alpha virt. eigenvalues -- 6.72193 6.77432 6.83421 6.85545 6.86094 Alpha virt. eigenvalues -- 6.91974 6.94036 6.97671 7.06375 7.06761 Alpha virt. eigenvalues -- 7.11691 7.14447 7.17123 7.22789 7.24288 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37174 7.44775 Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347 Alpha virt. eigenvalues -- 7.57909 7.59879 7.60311 7.64945 7.74000 Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85361 Alpha virt. eigenvalues -- 7.91695 7.92237 7.94380 7.96745 8.00924 Alpha virt. eigenvalues -- 8.01044 8.01983 8.03348 8.05055 8.06705 Alpha virt. eigenvalues -- 8.07201 8.09572 8.13929 8.16710 8.19947 Alpha virt. eigenvalues -- 8.20369 8.23230 8.23975 8.27779 8.30416 Alpha virt. eigenvalues -- 8.32206 8.34247 8.38228 8.41397 8.42926 Alpha virt. eigenvalues -- 8.45363 8.46127 8.50853 8.52124 8.54773 Alpha virt. eigenvalues -- 8.55900 8.59335 8.61286 8.67139 8.69987 Alpha virt. eigenvalues -- 8.70609 8.76728 8.82918 8.84061 8.85924 Alpha virt. eigenvalues -- 8.86748 8.88105 8.89569 8.89783 8.93154 Alpha virt. eigenvalues -- 8.95784 8.96906 9.01103 9.08583 9.09432 Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40268 9.43623 Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76957 Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738 Alpha virt. eigenvalues -- 10.03297 10.07476 10.24941 10.39652 10.40595 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65600 10.70949 10.92213 Alpha virt. eigenvalues -- 11.27464 11.39764 11.67692 11.77339 11.77621 Alpha virt. eigenvalues -- 11.91265 12.02389 12.15281 13.31060 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02039 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27954 84.14571 148.08787 197.59663 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316379 0.353865 -0.005051 -0.000566 -0.000566 2 H 0.316379 0.493361 -0.008795 0.058137 -0.005574 -0.005574 3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171 4 N -0.005051 0.058137 0.006060 6.652116 0.300177 0.300177 5 H -0.000566 -0.005574 -0.000171 0.300177 0.576786 0.006096 6 H -0.000566 -0.005574 -0.000171 0.300177 0.006096 0.576786 7 C 0.003510 -0.012502 -0.001021 0.271716 -0.041539 -0.041539 8 H 0.000280 0.001997 0.000023 -0.054422 0.002654 0.002654 9 H 0.001039 -0.000167 0.000073 -0.054246 -0.013980 -0.001244 10 H 0.001039 -0.000167 0.000073 -0.054246 -0.001244 -0.013980 7 8 9 10 1 S 0.003510 0.000280 0.001039 0.001039 2 H -0.012502 0.001997 -0.000167 -0.000167 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271716 -0.054422 -0.054246 -0.054246 5 H -0.041539 0.002654 -0.013980 -0.001244 6 H -0.041539 0.002654 -0.001244 -0.013980 7 C 4.611026 0.395908 0.415961 0.415961 8 H 0.395908 0.646770 -0.017099 -0.017099 9 H 0.415961 -0.017099 0.633494 -0.013611 10 H 0.415961 -0.017099 -0.013611 0.633494 Mulliken charges: 1 1 S -0.273756 2 H 0.162905 3 H 0.056135 4 N -0.420416 5 H 0.177359 6 H 0.177359 7 C -0.017481 8 H 0.038333 9 H 0.049781 10 H 0.049781 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065697 7 C 0.120412 APT charges: 1 1 S -0.270249 2 H 0.275507 3 H 0.036167 4 N -0.504865 5 H 0.123257 6 H 0.123257 7 C 0.297766 8 H -0.065662 9 H -0.007590 10 H -0.007590 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258351 7 C 0.216925 Electronic spatial extent (au): = 547.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0000 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3998 YY= -26.1109 ZZ= -29.5776 XY= 0.2507 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2507 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0000 XYY= 2.8534 XXY= -5.7373 XXZ= 0.0000 XZZ= 6.7174 YZZ= -5.4238 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0342 YYYY= -421.3211 ZZZZ= -51.2096 XXXY= 115.8767 XXXZ= 0.0000 YYYX= 113.5321 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.6700 XXZZ= -48.0468 YYZZ= -88.5682 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.4405 N-N= 1.020432657847D+02 E-N=-1.377088699540D+03 KE= 4.941817241147D+02 Symmetry A' KE= 4.507244267712D+02 Symmetry A" KE= 4.345729734344D+01 Exact polarizability: 54.038 -5.366 58.990 -0.000 0.000 48.330 Approx polarizability: 73.939 -2.917 76.520 0.000 -0.000 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8011 -0.5047 -0.0045 -0.0023 -0.0022 4.7496 Low frequencies --- 45.8473 45.9051 66.0959 Diagonal vibrational polarizability: 35.3962448 21.2940378 170.7617503 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 45.8286 45.8473 66.0945 Red. masses -- 1.0784 3.0858 1.0648 Frc consts -- 0.0013 0.0038 0.0027 IR Inten -- 12.6689 1.7689 0.5057 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.03 0.04 -0.14 -0.00 0.00 -0.00 0.03 2 1 -0.00 -0.00 -0.07 0.20 0.10 -0.00 0.00 0.00 -0.18 3 1 0.00 -0.00 0.96 -0.21 0.00 0.00 -0.00 0.00 -0.23 4 7 -0.00 -0.00 -0.05 0.12 0.03 -0.00 0.00 0.00 -0.05 5 1 -0.02 0.08 -0.03 0.12 -0.13 0.00 -0.23 0.19 0.12 6 1 0.02 -0.08 -0.03 0.12 -0.13 -0.00 0.23 -0.19 0.12 7 6 0.00 -0.00 0.04 -0.20 0.27 0.00 -0.00 0.00 -0.01 8 1 0.00 -0.00 0.18 -0.47 0.12 0.00 -0.00 0.00 0.48 9 1 -0.05 0.10 0.00 -0.20 0.44 -0.00 -0.32 0.27 -0.25 10 1 0.05 -0.10 0.00 -0.19 0.44 0.00 0.32 -0.27 -0.25 4 5 6 A' A' A" Frequencies -- 141.6591 295.4042 304.0142 Red. masses -- 4.0495 1.0719 1.0206 Frc consts -- 0.0479 0.0551 0.0556 IR Inten -- 15.8568 13.4310 12.0799 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.12 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 2 1 -0.08 0.26 0.00 -0.36 -0.52 0.00 0.00 0.00 0.39 3 1 -0.28 0.19 0.00 0.66 -0.37 -0.00 -0.00 0.00 -0.01 4 7 0.31 -0.24 0.00 0.04 0.00 0.00 -0.00 0.00 0.03 5 1 0.31 -0.39 -0.00 0.04 -0.00 0.00 0.38 -0.28 -0.24 6 1 0.31 -0.39 0.00 0.04 -0.00 -0.00 -0.38 0.28 -0.24 7 6 0.02 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 8 1 -0.22 -0.16 -0.00 -0.06 0.01 0.00 0.00 -0.00 0.27 9 1 0.03 0.14 -0.00 -0.01 0.08 -0.00 -0.23 0.13 -0.17 10 1 0.03 0.14 0.00 -0.01 0.08 0.00 0.23 -0.13 -0.17 7 8 9 A" A' A" Frequencies -- 515.5817 850.0377 982.6809 Red. masses -- 1.0532 1.2335 1.0478 Frc consts -- 0.1650 0.5251 0.5962 IR Inten -- 16.1942 133.3509 0.3061 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.91 0.00 -0.01 -0.00 0.00 0.00 0.03 3 1 -0.00 0.00 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 4 7 0.00 0.00 -0.06 0.01 -0.13 -0.00 0.00 0.00 0.01 5 1 -0.21 0.16 0.10 -0.19 0.61 0.10 0.17 0.43 -0.13 6 1 0.21 -0.16 0.10 -0.19 0.61 -0.10 -0.17 -0.43 -0.13 7 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.06 8 1 0.00 0.00 0.00 -0.23 -0.13 0.00 -0.00 -0.00 -0.26 9 1 0.06 0.02 0.04 0.01 0.18 -0.02 -0.30 -0.34 -0.15 10 1 -0.06 -0.02 0.04 0.01 0.18 0.02 0.30 0.34 -0.15 10 11 12 A' A' A' Frequencies -- 1048.6842 1173.0550 1240.7321 Red. masses -- 3.7413 1.3746 1.0358 Frc consts -- 2.4242 1.1145 0.9395 IR Inten -- 11.2944 4.3435 11.3681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 2 1 0.00 0.02 0.00 0.02 0.01 -0.00 0.40 0.66 -0.00 3 1 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.55 -0.31 -0.00 4 7 -0.20 -0.24 0.00 0.09 -0.05 0.00 -0.00 -0.00 0.00 5 1 -0.17 -0.40 -0.02 -0.06 0.20 0.08 -0.01 0.02 0.00 6 1 -0.17 -0.40 0.02 -0.06 0.20 -0.08 -0.01 0.02 -0.00 7 6 0.19 0.31 0.00 -0.13 0.06 -0.00 0.00 -0.01 -0.00 8 1 0.40 0.40 -0.00 0.51 0.42 0.00 -0.01 -0.02 0.00 9 1 0.18 0.06 0.00 -0.04 -0.46 0.08 -0.00 0.01 -0.00 10 1 0.18 0.06 -0.00 -0.04 -0.46 -0.08 -0.00 0.01 0.00 13 14 15 A" A' A' Frequencies -- 1341.7046 1463.9041 1501.2288 Red. masses -- 1.3512 1.1582 1.0492 Frc consts -- 1.4331 1.4624 1.3932 IR Inten -- 0.0158 3.2211 3.7107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 3 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 7 0.00 0.00 -0.10 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 5 1 -0.26 -0.46 0.10 0.02 0.02 -0.02 -0.00 0.01 0.01 6 1 0.26 0.46 0.10 0.02 0.02 0.02 -0.00 0.01 -0.01 7 6 -0.00 -0.00 0.14 -0.08 -0.08 0.00 0.03 -0.05 -0.00 8 1 -0.00 -0.00 -0.32 0.42 0.22 0.00 0.44 0.22 0.00 9 1 -0.31 -0.20 -0.08 0.34 0.43 0.27 -0.44 0.26 -0.34 10 1 0.31 0.20 -0.08 0.34 0.43 -0.27 -0.44 0.26 0.34 16 17 18 A" A' A' Frequencies -- 1518.3409 1660.2702 2444.1335 Red. masses -- 1.0324 1.0825 1.0398 Frc consts -- 1.4023 1.7581 3.6599 IR Inten -- 7.4522 22.1102 561.3410 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 2 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.84 -0.54 -0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00 4 7 -0.00 -0.00 -0.02 -0.06 -0.04 0.00 0.00 -0.00 -0.00 5 1 -0.04 -0.07 0.01 0.53 0.21 -0.41 0.01 -0.01 0.00 6 1 0.04 0.07 0.01 0.53 0.21 0.41 0.01 -0.01 -0.00 7 6 0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.68 0.01 0.04 0.00 -0.02 0.00 0.00 9 1 0.06 -0.50 0.05 -0.03 -0.05 -0.01 0.00 -0.01 -0.01 10 1 -0.06 0.50 0.05 -0.03 -0.05 0.01 0.00 -0.01 0.01 19 20 21 A' A' A' Frequencies -- 2692.6701 2989.2090 3064.0497 Red. masses -- 1.0380 1.0506 1.0837 Frc consts -- 4.4341 5.5310 5.9943 IR Inten -- 0.7718 69.6913 23.4632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 1 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 3 1 0.48 0.88 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 7 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.08 -0.03 -0.00 8 1 0.00 -0.00 -0.00 -0.47 0.79 -0.00 -0.18 0.31 -0.00 9 1 -0.00 0.00 0.00 0.17 -0.02 -0.22 -0.37 0.02 0.54 10 1 -0.00 0.00 -0.00 0.17 -0.02 0.22 -0.37 0.02 -0.54 22 23 24 A" A' A" Frequencies -- 3096.5710 3503.5458 3580.7294 Red. masses -- 1.1037 1.0489 1.0942 Frc consts -- 6.2353 7.5859 8.2657 IR Inten -- 18.7964 0.4059 5.3396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 7 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.08 5 1 -0.01 0.01 -0.01 0.39 0.03 0.59 0.42 0.01 0.57 6 1 0.01 -0.01 -0.01 0.39 0.03 -0.59 -0.42 -0.01 0.57 7 6 -0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.42 0.03 0.56 0.01 -0.00 -0.01 -0.01 -0.00 0.01 10 1 0.42 -0.03 0.56 0.01 -0.00 0.01 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 65.02992 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.92830 760.97618 825.26166 X -0.58516 0.81092 0.00000 Y 0.81092 0.58516 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.01985 0.11382 0.10495 Rotational constants (GHZ): 21.25017 2.37161 2.18687 Zero-point vibrational energy 212731.8 (Joules/Mol) 50.84412 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.94 65.96 95.10 203.82 425.02 (Kelvin) 437.41 741.81 1223.01 1413.86 1508.82 1687.76 1785.14 1930.41 2106.23 2159.93 2184.55 2388.76 3516.56 3874.15 4300.81 4408.48 4455.27 5040.82 5151.87 Zero-point correction= 0.081025 (Hartree/Particle) Thermal correction to Energy= 0.088254 Thermal correction to Enthalpy= 0.089198 Thermal correction to Gibbs Free Energy= 0.048862 Sum of electronic and zero-point Energies= -495.280833 Sum of electronic and thermal Energies= -495.273604 Sum of electronic and thermal Enthalpies= -495.272660 Sum of electronic and thermal Free Energies= -495.312997 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.380 20.468 84.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.435 Rotational 0.889 2.981 25.481 Vibrational 53.603 14.507 20.978 Vibration 1 0.595 1.979 4.990 Vibration 2 0.595 1.979 4.989 Vibration 3 0.597 1.970 4.266 Vibration 4 0.615 1.912 2.781 Vibration 5 0.690 1.682 1.443 Vibration 6 0.695 1.666 1.395 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.335149D-22 -22.474763 -51.750054 Total V=0 0.622638D+15 14.794235 34.064986 Vib (Bot) 0.196680D-34 -34.706240 -79.914070 Vib (Bot) 1 0.451253D+01 0.654420 1.506858 Vib (Bot) 2 0.451068D+01 0.654242 1.506448 Vib (Bot) 3 0.312203D+01 0.494437 1.138483 Vib (Bot) 4 0.143474D+01 0.156773 0.360984 Vib (Bot) 5 0.645440D+00 -0.190144 -0.437824 Vib (Bot) 6 0.624131D+00 -0.204724 -0.471395 Vib (Bot) 7 0.314337D+00 -0.502604 -1.157289 Vib (V=0) 0.365391D+03 2.562758 5.900969 Vib (V=0) 1 0.504015D+01 0.702443 1.617436 Vib (V=0) 2 0.503831D+01 0.702285 1.617070 Vib (V=0) 3 0.366181D+01 0.563696 1.297959 Vib (V=0) 4 0.201937D+01 0.305215 0.702784 Vib (V=0) 5 0.131645D+01 0.119405 0.274939 Vib (V=0) 6 0.129971D+01 0.113847 0.262143 Vib (V=0) 7 0.109060D+01 0.037665 0.086728 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206122D+08 7.314124 16.841392 Rotational 0.826710D+05 4.917353 11.322624 ================================================== Anharmonic Data: Displacement Vectors Definition ================================================== Framework definition based on atomic masses: CS ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 0.000000000 0.000000183 2 1 -0.000000034 -0.000000000 -0.000000169 3 1 0.000000289 0.000000000 -0.000000013 4 7 0.000000169 -0.000000000 0.000000380 5 1 -0.000000036 -0.000000006 -0.000000178 6 1 -0.000000036 0.000000006 -0.000000178 7 6 0.000000127 -0.000000000 -0.000000080 8 1 -0.000000082 -0.000000000 0.000000254 9 1 -0.000000048 0.000000078 -0.000000099 10 1 -0.000000048 -0.000000078 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000380 RMS 0.000000142 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 At 1st pt F.D. properties file 721 does not exist. At 1st pt F.D. properties file 722 does not exist. D2Numr ... symmetry will not be used. Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472366039 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430804189 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000252 Rot= 1.000000 -0.000080 0.000064 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858107 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44848689D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35483 0.36134 Alpha virt. eigenvalues -- 0.37195 0.37263 0.37497 0.38733 0.39666 Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83632 0.83735 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95416 0.96000 0.98569 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06020 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14552 Alpha virt. eigenvalues -- 1.15441 1.16746 1.17043 1.18053 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25391 1.26203 Alpha virt. eigenvalues -- 1.27905 1.31193 1.31434 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56604 1.60803 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78466 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98706 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10331 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451 Alpha virt. eigenvalues -- 2.23591 2.26408 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43392 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54012 2.56024 2.56960 2.57650 Alpha virt. eigenvalues -- 2.62043 2.63039 2.64380 2.68032 2.69171 Alpha virt. eigenvalues -- 2.70538 2.71465 2.74634 2.80156 2.80410 Alpha virt. eigenvalues -- 2.80934 2.82452 2.82481 2.85054 2.88351 Alpha virt. eigenvalues -- 2.88542 2.90574 2.92129 2.92583 2.94418 Alpha virt. eigenvalues -- 2.94438 2.98440 3.00870 3.01514 3.05081 Alpha virt. eigenvalues -- 3.07231 3.08595 3.09636 3.13238 3.14286 Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31350 3.31580 3.33876 Alpha virt. eigenvalues -- 3.35928 3.38908 3.39467 3.39956 3.45820 Alpha virt. eigenvalues -- 3.46802 3.51368 3.52317 3.52934 3.54102 Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78924 3.79435 3.85497 3.87092 3.89543 Alpha virt. eigenvalues -- 3.96229 3.96468 3.99910 4.03627 4.07538 Alpha virt. eigenvalues -- 4.11798 4.14873 4.16804 4.28989 4.29194 Alpha virt. eigenvalues -- 4.31364 4.37420 4.39376 4.45957 4.53099 Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34673 Alpha virt. eigenvalues -- 5.39258 5.40971 5.48857 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73087 5.80222 5.80643 5.81010 5.82288 Alpha virt. eigenvalues -- 5.82544 5.85156 5.88943 5.91150 5.93636 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06832 6.11255 Alpha virt. eigenvalues -- 6.15501 6.16377 6.19347 6.22215 6.23272 Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569 Alpha virt. eigenvalues -- 6.44417 6.48427 6.49800 6.53102 6.54576 Alpha virt. eigenvalues -- 6.58451 6.59696 6.61021 6.66158 6.71709 Alpha virt. eigenvalues -- 6.72193 6.77432 6.83419 6.85542 6.86093 Alpha virt. eigenvalues -- 6.91974 6.94034 6.97671 7.06375 7.06760 Alpha virt. eigenvalues -- 7.11690 7.14447 7.17123 7.22788 7.24287 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37173 7.44775 Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347 Alpha virt. eigenvalues -- 7.57909 7.59879 7.60312 7.64945 7.74000 Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85360 Alpha virt. eigenvalues -- 7.91694 7.92238 7.94380 7.96745 8.00922 Alpha virt. eigenvalues -- 8.01045 8.01983 8.03345 8.05054 8.06704 Alpha virt. eigenvalues -- 8.07200 8.09571 8.13929 8.16709 8.19945 Alpha virt. eigenvalues -- 8.20369 8.23230 8.23972 8.27779 8.30415 Alpha virt. eigenvalues -- 8.32206 8.34246 8.38228 8.41396 8.42927 Alpha virt. eigenvalues -- 8.45362 8.46127 8.50853 8.52124 8.54773 Alpha virt. eigenvalues -- 8.55900 8.59334 8.61286 8.67140 8.69986 Alpha virt. eigenvalues -- 8.70611 8.76728 8.82918 8.84058 8.85923 Alpha virt. eigenvalues -- 8.86747 8.88105 8.89568 8.89783 8.93153 Alpha virt. eigenvalues -- 8.95784 8.96907 9.01100 9.08583 9.09431 Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40267 9.43623 Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76956 Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738 Alpha virt. eigenvalues -- 10.03297 10.07475 10.24940 10.39651 10.40586 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65599 10.70935 10.92213 Alpha virt. eigenvalues -- 11.27464 11.39763 11.67692 11.77339 11.77621 Alpha virt. eigenvalues -- 11.91265 12.02389 12.15282 13.31059 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72506 28.74028 29.02039 29.10875 Alpha virt. eigenvalues -- 29.17015 38.27954 84.14569 148.08787 197.59663 Alpha virt. eigenvalues -- 451.16187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316381 0.353861 -0.005052 -0.000559 -0.000573 2 H 0.316381 0.493361 -0.008793 0.058135 -0.005614 -0.005532 3 H 0.353861 -0.008793 0.593928 0.006059 -0.000176 -0.000165 4 N -0.005052 0.058135 0.006059 6.652115 0.300088 0.300271 5 H -0.000559 -0.005614 -0.000176 0.300088 0.576923 0.006095 6 H -0.000573 -0.005532 -0.000165 0.300271 0.006095 0.576647 7 C 0.003511 -0.012502 -0.001021 0.271717 -0.041514 -0.041565 8 H 0.000280 0.001997 0.000023 -0.054421 0.002624 0.002685 9 H 0.001045 -0.000187 0.000073 -0.054224 -0.013977 -0.001262 10 H 0.001033 -0.000148 0.000073 -0.054268 -0.001225 -0.013983 7 8 9 10 1 S 0.003511 0.000280 0.001045 0.001033 2 H -0.012502 0.001997 -0.000187 -0.000148 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271717 -0.054421 -0.054224 -0.054268 5 H -0.041514 0.002624 -0.013977 -0.001225 6 H -0.041565 0.002685 -0.001262 -0.013983 7 C 4.611026 0.395908 0.415994 0.415927 8 H 0.395908 0.646769 -0.017094 -0.017104 9 H 0.415994 -0.017094 0.633367 -0.013611 10 H 0.415927 -0.017104 -0.013611 0.633621 Mulliken charges: 1 1 S -0.273755 2 H 0.162903 3 H 0.056138 4 N -0.420419 5 H 0.177337 6 H 0.177383 7 C -0.017482 8 H 0.038333 9 H 0.049876 10 H 0.049686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054714 4 N -0.065699 7 C 0.120413 APT charges: 1 1 S -0.270246 2 H 0.275507 3 H 0.036165 4 N -0.504865 5 H 0.123294 6 H 0.123220 7 C 0.297767 8 H -0.065662 9 H -0.007534 10 H -0.007646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258351 7 C 0.216925 Electronic spatial extent (au): = 547.5070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0055 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1111 ZZ= -29.5775 XY= 0.2507 XZ= 0.0051 YZ= 0.0327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5850 ZZ= -1.8813 XY= 0.2507 XZ= 0.0051 YZ= 0.0327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4152 YYY= 5.8225 ZZZ= -0.0148 XYY= 2.8534 XXY= -5.7372 XXZ= -0.0202 XZZ= 6.7172 YZZ= -5.4235 YYZ= 0.0815 XYZ= -0.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0346 YYYY= -421.3246 ZZZZ= -51.2097 XXXY= 115.8767 XXXZ= 0.0341 YYYX= 113.5326 YYYZ= 0.2191 ZZZX= 0.0146 ZZZY= 0.0015 XXYY= -118.6703 XXZZ= -48.0467 YYZZ= -88.5678 XXYZ= 0.0134 YYXZ= -0.0509 ZZXY= 41.4403 N-N= 1.020430804189D+02 E-N=-1.377088287916D+03 KE= 4.941816774021D+02 Exact polarizability: 54.038 -5.365 58.991 -0.007 -0.008 48.330 Approx polarizability: 73.939 -2.917 76.521 0.006 0.026 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007880 0.000014395 0.000001326 2 1 0.000000030 0.000000274 0.000000118 3 1 -0.000007929 -0.000014673 -0.000001543 4 7 0.000000537 -0.000000241 0.000000820 5 1 -0.000000231 -0.000000040 -0.000000257 6 1 -0.000000313 0.000000164 0.000000298 7 6 -0.000000087 -0.000000057 -0.000000525 8 1 -0.000000052 0.000000256 -0.000000244 9 1 0.000000178 -0.000000182 -0.000000306 10 1 -0.000000012 0.000000105 0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014673 RMS 0.000004296 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472480042 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430918166 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000252 Rot= 1.000000 0.000080 -0.000064 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858107 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44848692D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35483 0.36134 Alpha virt. eigenvalues -- 0.37195 0.37263 0.37497 0.38733 0.39666 Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47215 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69442 0.69874 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83632 0.83735 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95416 0.96000 0.98569 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06020 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14552 Alpha virt. eigenvalues -- 1.15441 1.16746 1.17043 1.18053 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25391 1.26203 Alpha virt. eigenvalues -- 1.27905 1.31193 1.31434 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43630 1.43774 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50586 1.53192 1.56604 1.60803 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78466 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98706 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07458 2.10331 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19650 2.22451 Alpha virt. eigenvalues -- 2.23591 2.26408 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32244 2.33711 2.37243 2.38045 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43392 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54012 2.56024 2.56960 2.57650 Alpha virt. eigenvalues -- 2.62043 2.63039 2.64380 2.68032 2.69171 Alpha virt. eigenvalues -- 2.70538 2.71465 2.74634 2.80156 2.80410 Alpha virt. eigenvalues -- 2.80934 2.82452 2.82481 2.85054 2.88351 Alpha virt. eigenvalues -- 2.88542 2.90574 2.92129 2.92583 2.94418 Alpha virt. eigenvalues -- 2.94438 2.98440 3.00870 3.01514 3.05081 Alpha virt. eigenvalues -- 3.07231 3.08595 3.09636 3.13238 3.14286 Alpha virt. eigenvalues -- 3.14936 3.19254 3.19876 3.22312 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31350 3.31580 3.33876 Alpha virt. eigenvalues -- 3.35928 3.38908 3.39467 3.39956 3.45820 Alpha virt. eigenvalues -- 3.46802 3.51368 3.52317 3.52934 3.54102 Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78924 3.79435 3.85497 3.87092 3.89543 Alpha virt. eigenvalues -- 3.96229 3.96468 3.99910 4.03627 4.07538 Alpha virt. eigenvalues -- 4.11798 4.14873 4.16804 4.28989 4.29194 Alpha virt. eigenvalues -- 4.31364 4.37420 4.39376 4.45957 4.53099 Alpha virt. eigenvalues -- 4.70338 5.03443 5.07568 5.16533 5.34673 Alpha virt. eigenvalues -- 5.39258 5.40971 5.48856 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73087 5.80222 5.80643 5.81010 5.82288 Alpha virt. eigenvalues -- 5.82544 5.85156 5.88943 5.91150 5.93636 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06832 6.11255 Alpha virt. eigenvalues -- 6.15501 6.16377 6.19347 6.22215 6.23272 Alpha virt. eigenvalues -- 6.24935 6.30946 6.34732 6.34821 6.36569 Alpha virt. eigenvalues -- 6.44417 6.48427 6.49799 6.53102 6.54576 Alpha virt. eigenvalues -- 6.58451 6.59696 6.61021 6.66158 6.71709 Alpha virt. eigenvalues -- 6.72193 6.77432 6.83419 6.85542 6.86093 Alpha virt. eigenvalues -- 6.91974 6.94034 6.97671 7.06375 7.06760 Alpha virt. eigenvalues -- 7.11690 7.14447 7.17123 7.22788 7.24287 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36832 7.37173 7.44775 Alpha virt. eigenvalues -- 7.45735 7.47714 7.47938 7.50735 7.56347 Alpha virt. eigenvalues -- 7.57909 7.59879 7.60312 7.64945 7.74000 Alpha virt. eigenvalues -- 7.75061 7.76935 7.77343 7.78819 7.85360 Alpha virt. eigenvalues -- 7.91694 7.92238 7.94380 7.96745 8.00922 Alpha virt. eigenvalues -- 8.01045 8.01983 8.03345 8.05054 8.06704 Alpha virt. eigenvalues -- 8.07200 8.09571 8.13929 8.16709 8.19945 Alpha virt. eigenvalues -- 8.20369 8.23230 8.23972 8.27779 8.30415 Alpha virt. eigenvalues -- 8.32206 8.34246 8.38228 8.41396 8.42927 Alpha virt. eigenvalues -- 8.45362 8.46127 8.50853 8.52124 8.54773 Alpha virt. eigenvalues -- 8.55900 8.59334 8.61286 8.67140 8.69986 Alpha virt. eigenvalues -- 8.70611 8.76728 8.82918 8.84058 8.85923 Alpha virt. eigenvalues -- 8.86747 8.88105 8.89568 8.89783 8.93153 Alpha virt. eigenvalues -- 8.95784 8.96907 9.01100 9.08583 9.09431 Alpha virt. eigenvalues -- 9.14721 9.15847 9.36649 9.40267 9.43623 Alpha virt. eigenvalues -- 9.53155 9.66000 9.70580 9.71743 9.76956 Alpha virt. eigenvalues -- 9.78681 9.88973 9.89786 9.93624 9.95738 Alpha virt. eigenvalues -- 10.03297 10.07475 10.24940 10.39651 10.40586 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65599 10.70935 10.92213 Alpha virt. eigenvalues -- 11.27464 11.39763 11.67692 11.77339 11.77621 Alpha virt. eigenvalues -- 11.91265 12.02389 12.15282 13.31059 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72506 28.74028 29.02039 29.10875 Alpha virt. eigenvalues -- 29.17015 38.27954 84.14569 148.08787 197.59663 Alpha virt. eigenvalues -- 451.16187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316381 0.353861 -0.005052 -0.000573 -0.000559 2 H 0.316381 0.493361 -0.008793 0.058135 -0.005532 -0.005614 3 H 0.353861 -0.008793 0.593928 0.006059 -0.000165 -0.000176 4 N -0.005052 0.058135 0.006059 6.652115 0.300270 0.300088 5 H -0.000573 -0.005532 -0.000165 0.300270 0.576647 0.006095 6 H -0.000559 -0.005614 -0.000176 0.300088 0.006095 0.576923 7 C 0.003511 -0.012502 -0.001021 0.271717 -0.041565 -0.041514 8 H 0.000280 0.001997 0.000023 -0.054421 0.002685 0.002624 9 H 0.001033 -0.000148 0.000073 -0.054268 -0.013983 -0.001225 10 H 0.001045 -0.000187 0.000073 -0.054224 -0.001262 -0.013977 7 8 9 10 1 S 0.003511 0.000280 0.001033 0.001045 2 H -0.012502 0.001997 -0.000148 -0.000187 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271717 -0.054421 -0.054268 -0.054224 5 H -0.041565 0.002685 -0.013983 -0.001262 6 H -0.041514 0.002624 -0.001225 -0.013977 7 C 4.611026 0.395908 0.415927 0.415994 8 H 0.395908 0.646769 -0.017104 -0.017094 9 H 0.415927 -0.017104 0.633621 -0.013611 10 H 0.415994 -0.017094 -0.013611 0.633367 Mulliken charges: 1 1 S -0.273755 2 H 0.162903 3 H 0.056138 4 N -0.420419 5 H 0.177383 6 H 0.177337 7 C -0.017482 8 H 0.038333 9 H 0.049686 10 H 0.049876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054714 4 N -0.065699 7 C 0.120413 APT charges: 1 1 S -0.270246 2 H 0.275507 3 H 0.036165 4 N -0.504865 5 H 0.123220 6 H 0.123294 7 C 0.297767 8 H -0.065662 9 H -0.007646 10 H -0.007534 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258351 7 C 0.216925 Electronic spatial extent (au): = 547.5067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0055 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1111 ZZ= -29.5775 XY= 0.2506 XZ= -0.0051 YZ= -0.0327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5850 ZZ= -1.8813 XY= 0.2506 XZ= -0.0051 YZ= -0.0327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4152 YYY= 5.8225 ZZZ= 0.0148 XYY= 2.8534 XXY= -5.7372 XXZ= 0.0202 XZZ= 6.7172 YZZ= -5.4235 YYZ= -0.0815 XYZ= 0.0122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0345 YYYY= -421.3243 ZZZZ= -51.2097 XXXY= 115.8766 XXXZ= -0.0341 YYYX= 113.5325 YYYZ= -0.2191 ZZZX= -0.0146 ZZZY= -0.0015 XXYY= -118.6702 XXZZ= -48.0467 YYZZ= -88.5677 XXYZ= -0.0134 YYXZ= 0.0509 ZZXY= 41.4403 N-N= 1.020430918166D+02 E-N=-1.377088310366D+03 KE= 4.941816773066D+02 Exact polarizability: 54.038 -5.365 58.991 0.007 0.008 48.330 Approx polarizability: 73.939 -2.917 76.521 -0.006 -0.026 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007879 0.000014396 -0.000001326 2 1 0.000000030 0.000000274 -0.000000118 3 1 -0.000007929 -0.000014673 0.000001543 4 7 0.000000535 -0.000000241 -0.000000823 5 1 -0.000000312 0.000000163 -0.000000298 6 1 -0.000000232 -0.000000040 0.000000260 7 6 -0.000000084 -0.000000057 0.000000522 8 1 -0.000000052 0.000000255 0.000000244 9 1 -0.000000013 0.000000104 -0.000000312 10 1 0.000000179 -0.000000182 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014673 RMS 0.000004296 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 1 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0304523862 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0263001109 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000093 -0.000126 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858108 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44582045D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83207 -14.31901 -10.20177 -7.91458 -5.87746 Alpha occ. eigenvalues -- -5.87439 -5.86959 -0.89688 -0.71713 -0.67857 Alpha occ. eigenvalues -- -0.51285 -0.46358 -0.43177 -0.41161 -0.38713 Alpha occ. eigenvalues -- -0.34803 -0.26218 -0.24365 Alpha virt. eigenvalues -- -0.01356 0.01104 0.01250 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04474 0.05575 0.06006 0.08124 0.08562 Alpha virt. eigenvalues -- 0.09857 0.09956 0.10670 0.11809 0.13131 Alpha virt. eigenvalues -- 0.14254 0.14761 0.14975 0.16173 0.17402 Alpha virt. eigenvalues -- 0.18791 0.19290 0.19665 0.20489 0.20923 Alpha virt. eigenvalues -- 0.21655 0.22702 0.24156 0.25730 0.25818 Alpha virt. eigenvalues -- 0.26404 0.26723 0.27590 0.28338 0.28722 Alpha virt. eigenvalues -- 0.29357 0.30011 0.30737 0.31097 0.31607 Alpha virt. eigenvalues -- 0.31946 0.33502 0.35081 0.35483 0.36136 Alpha virt. eigenvalues -- 0.37193 0.37269 0.37495 0.38723 0.39662 Alpha virt. eigenvalues -- 0.40392 0.41759 0.43669 0.45299 0.46087 Alpha virt. eigenvalues -- 0.47149 0.47216 0.49497 0.50124 0.50797 Alpha virt. eigenvalues -- 0.51874 0.53249 0.53824 0.56477 0.56905 Alpha virt. eigenvalues -- 0.59954 0.61733 0.62941 0.65541 0.68809 Alpha virt. eigenvalues -- 0.69445 0.69881 0.73494 0.77417 0.78032 Alpha virt. eigenvalues -- 0.80368 0.80963 0.82193 0.83620 0.83721 Alpha virt. eigenvalues -- 0.85163 0.85957 0.88693 0.90386 0.94592 Alpha virt. eigenvalues -- 0.95424 0.95995 0.98562 0.98869 1.00141 Alpha virt. eigenvalues -- 1.02868 1.05446 1.06027 1.06632 1.07958 Alpha virt. eigenvalues -- 1.09207 1.09725 1.10674 1.13131 1.14548 Alpha virt. eigenvalues -- 1.15452 1.16737 1.17038 1.18043 1.19522 Alpha virt. eigenvalues -- 1.20637 1.21975 1.22551 1.25403 1.26234 Alpha virt. eigenvalues -- 1.27914 1.31190 1.31423 1.32140 1.32373 Alpha virt. eigenvalues -- 1.35593 1.37279 1.43597 1.43768 1.44848 Alpha virt. eigenvalues -- 1.46717 1.50585 1.53160 1.56617 1.60786 Alpha virt. eigenvalues -- 1.69291 1.69468 1.77139 1.78457 1.84192 Alpha virt. eigenvalues -- 1.85188 1.89588 1.90917 1.93418 1.98707 Alpha virt. eigenvalues -- 2.00155 2.01359 2.02861 2.07468 2.10327 Alpha virt. eigenvalues -- 2.13788 2.14963 2.16428 2.19649 2.22455 Alpha virt. eigenvalues -- 2.23584 2.26389 2.27801 2.29677 2.30488 Alpha virt. eigenvalues -- 2.32249 2.33709 2.37242 2.38032 2.41723 Alpha virt. eigenvalues -- 2.42307 2.43408 2.47615 2.48430 2.49802 Alpha virt. eigenvalues -- 2.50299 2.53999 2.56027 2.56955 2.57645 Alpha virt. eigenvalues -- 2.62041 2.63020 2.64379 2.68013 2.69168 Alpha virt. eigenvalues -- 2.70528 2.71462 2.74626 2.80167 2.80394 Alpha virt. eigenvalues -- 2.80937 2.82443 2.82502 2.85058 2.88365 Alpha virt. eigenvalues -- 2.88528 2.90570 2.92102 2.92578 2.94411 Alpha virt. eigenvalues -- 2.94440 2.98407 3.00843 3.01504 3.05093 Alpha virt. eigenvalues -- 3.07210 3.08591 3.09624 3.13244 3.14280 Alpha virt. eigenvalues -- 3.14942 3.19236 3.19871 3.22307 3.25467 Alpha virt. eigenvalues -- 3.26009 3.28267 3.31339 3.31551 3.33876 Alpha virt. eigenvalues -- 3.35919 3.38892 3.39449 3.39946 3.45821 Alpha virt. eigenvalues -- 3.46811 3.51368 3.52314 3.52937 3.54117 Alpha virt. eigenvalues -- 3.58300 3.63335 3.69925 3.73575 3.77785 Alpha virt. eigenvalues -- 3.78926 3.79447 3.85464 3.87089 3.89550 Alpha virt. eigenvalues -- 3.96195 3.96456 3.99901 4.03639 4.07544 Alpha virt. eigenvalues -- 4.11818 4.14883 4.16799 4.28981 4.29189 Alpha virt. eigenvalues -- 4.31344 4.37419 4.39368 4.45925 4.53076 Alpha virt. eigenvalues -- 4.70363 5.03392 5.07563 5.16535 5.34669 Alpha virt. eigenvalues -- 5.39256 5.40967 5.48863 5.57346 5.71003 Alpha virt. eigenvalues -- 5.73102 5.80219 5.80643 5.81011 5.82281 Alpha virt. eigenvalues -- 5.82537 5.85148 5.88937 5.91144 5.93636 Alpha virt. eigenvalues -- 5.93708 5.96934 6.00474 6.06829 6.11253 Alpha virt. eigenvalues -- 6.15490 6.16376 6.19345 6.22202 6.23271 Alpha virt. eigenvalues -- 6.24927 6.30946 6.34732 6.34820 6.36566 Alpha virt. eigenvalues -- 6.44411 6.48429 6.49805 6.53098 6.54569 Alpha virt. eigenvalues -- 6.58466 6.59684 6.61018 6.66168 6.71691 Alpha virt. eigenvalues -- 6.72194 6.77443 6.83417 6.85551 6.86095 Alpha virt. eigenvalues -- 6.91972 6.94025 6.97677 7.06376 7.06804 Alpha virt. eigenvalues -- 7.11682 7.14445 7.17120 7.22775 7.24287 Alpha virt. eigenvalues -- 7.24500 7.32325 7.36831 7.37171 7.44776 Alpha virt. eigenvalues -- 7.45742 7.47718 7.47937 7.50737 7.56368 Alpha virt. eigenvalues -- 7.57910 7.59876 7.60296 7.64941 7.74007 Alpha virt. eigenvalues -- 7.75064 7.76938 7.77341 7.78812 7.85365 Alpha virt. eigenvalues -- 7.91680 7.92207 7.94370 7.96742 8.00927 Alpha virt. eigenvalues -- 8.01051 8.01971 8.03351 8.05061 8.06706 Alpha virt. eigenvalues -- 8.07174 8.09572 8.13936 8.16701 8.19931 Alpha virt. eigenvalues -- 8.20368 8.23200 8.23969 8.27775 8.30416 Alpha virt. eigenvalues -- 8.32205 8.34247 8.38222 8.41378 8.42926 Alpha virt. eigenvalues -- 8.45360 8.46126 8.50846 8.52127 8.54770 Alpha virt. eigenvalues -- 8.55879 8.59341 8.61280 8.67129 8.69984 Alpha virt. eigenvalues -- 8.70595 8.76731 8.82920 8.84062 8.85928 Alpha virt. eigenvalues -- 8.86730 8.88112 8.89569 8.89777 8.93148 Alpha virt. eigenvalues -- 8.95768 8.96906 9.01098 9.08584 9.09400 Alpha virt. eigenvalues -- 9.14722 9.15836 9.36643 9.40314 9.43622 Alpha virt. eigenvalues -- 9.53120 9.65982 9.70587 9.71734 9.76919 Alpha virt. eigenvalues -- 9.78681 9.88970 9.89782 9.93620 9.95733 Alpha virt. eigenvalues -- 10.03304 10.07466 10.24940 10.39663 10.40594 Alpha virt. eigenvalues -- 10.47836 10.56288 10.65603 10.70942 10.92224 Alpha virt. eigenvalues -- 11.27461 11.39761 11.67698 11.77339 11.77618 Alpha virt. eigenvalues -- 11.91262 12.02386 12.15259 13.31045 14.64385 Alpha virt. eigenvalues -- 15.14933 24.72519 28.74030 29.02037 29.10883 Alpha virt. eigenvalues -- 29.16999 38.27961 84.14580 148.08786 197.59673 Alpha virt. eigenvalues -- 451.16205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603837 0.316373 0.353829 -0.005088 -0.000561 -0.000561 2 H 0.316373 0.493293 -0.008775 0.058205 -0.005568 -0.005568 3 H 0.353829 -0.008775 0.593919 0.006048 -0.000170 -0.000170 4 N -0.005088 0.058205 0.006048 6.651534 0.300354 0.300354 5 H -0.000561 -0.005568 -0.000170 0.300354 0.576697 0.006064 6 H -0.000561 -0.005568 -0.000170 0.300354 0.006064 0.576697 7 C 0.003559 -0.012459 -0.001015 0.271802 -0.041560 -0.041560 8 H 0.000279 0.001993 0.000023 -0.054468 0.002664 0.002664 9 H 0.001028 -0.000160 0.000073 -0.054238 -0.013983 -0.001239 10 H 0.001028 -0.000160 0.000073 -0.054238 -0.001239 -0.013983 7 8 9 10 1 S 0.003559 0.000279 0.001028 0.001028 2 H -0.012459 0.001993 -0.000160 -0.000160 3 H -0.001015 0.000023 0.000073 0.000073 4 N 0.271802 -0.054468 -0.054238 -0.054238 5 H -0.041560 0.002664 -0.013983 -0.001239 6 H -0.041560 0.002664 -0.001239 -0.013983 7 C 4.611004 0.395940 0.415936 0.415936 8 H 0.395940 0.646760 -0.017093 -0.017093 9 H 0.415936 -0.017093 0.633477 -0.013623 10 H 0.415936 -0.017093 -0.013623 0.633477 Mulliken charges: 1 1 S -0.273724 2 H 0.162825 3 H 0.056164 4 N -0.420264 5 H 0.177303 6 H 0.177303 7 C -0.017584 8 H 0.038333 9 H 0.049823 10 H 0.049823 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054735 4 N -0.065659 7 C 0.120394 APT charges: 1 1 S -0.270346 2 H 0.275630 3 H 0.036140 4 N -0.504900 5 H 0.123272 6 H 0.123272 7 C 0.297873 8 H -0.065701 9 H -0.007620 10 H -0.007620 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041424 4 N -0.258357 7 C 0.216933 Electronic spatial extent (au): = 547.8575 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5591 Y= -1.6432 Z= -0.0000 Tot= 3.0412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4010 YY= -26.1138 ZZ= -29.5779 XY= 0.2582 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2966 YY= 1.5837 ZZ= -1.8803 XY= 0.2582 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4062 YYY= 5.8169 ZZZ= 0.0000 XYY= 2.8617 XXY= -5.7349 XXZ= 0.0000 XZZ= 6.7152 YZZ= -5.4234 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1004 YYYY= -421.8034 ZZZZ= -51.2107 XXXY= 116.0224 XXXZ= -0.0000 YYYX= 113.6712 YYYZ= -0.0001 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -118.7702 XXZZ= -48.0582 YYZZ= -88.6505 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4872 N-N= 1.020263001109D+02 E-N=-1.377054849468D+03 KE= 4.941816856493D+02 Exact polarizability: 54.037 -5.367 58.998 0.000 0.000 48.334 Approx polarizability: 73.936 -2.915 76.524 -0.000 -0.000 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001779 -0.000003923 -0.000000000 2 1 -0.000000293 0.000000392 -0.000000000 3 1 -0.000000288 -0.000000198 0.000000001 4 7 0.000001589 -0.000000424 -0.000000000 5 1 -0.000000348 -0.000000126 -0.000000165 6 1 -0.000000349 -0.000000126 0.000000165 7 6 -0.000001526 0.000002792 0.000000000 8 1 -0.000000633 0.000000725 0.000000000 9 1 0.000000034 0.000000444 -0.000000089 10 1 0.000000034 0.000000444 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003923 RMS 0.000001055 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0643188650 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0601587605 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000093 0.000126 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858108 A.U. after 6 cycles NFock= 6 Conv=0.35D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44395419D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83209 -14.31899 -10.20175 -7.91461 -5.87748 Alpha occ. eigenvalues -- -5.87442 -5.86961 -0.89687 -0.71716 -0.67856 Alpha occ. eigenvalues -- -0.51284 -0.46361 -0.43178 -0.41157 -0.38712 Alpha occ. eigenvalues -- -0.34805 -0.26218 -0.24368 Alpha virt. eigenvalues -- -0.01354 0.01102 0.01252 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04478 0.05573 0.06006 0.08123 0.08566 Alpha virt. eigenvalues -- 0.09862 0.09958 0.10669 0.11821 0.13129 Alpha virt. eigenvalues -- 0.14255 0.14758 0.14986 0.16166 0.17408 Alpha virt. eigenvalues -- 0.18798 0.19296 0.19662 0.20498 0.20916 Alpha virt. eigenvalues -- 0.21666 0.22710 0.24161 0.25727 0.25822 Alpha virt. eigenvalues -- 0.26402 0.26727 0.27595 0.28362 0.28727 Alpha virt. eigenvalues -- 0.29363 0.30000 0.30740 0.31109 0.31608 Alpha virt. eigenvalues -- 0.31969 0.33510 0.35101 0.35481 0.36133 Alpha virt. eigenvalues -- 0.37196 0.37258 0.37496 0.38743 0.39671 Alpha virt. eigenvalues -- 0.40400 0.41765 0.43697 0.45306 0.46077 Alpha virt. eigenvalues -- 0.47145 0.47213 0.49509 0.50123 0.50785 Alpha virt. eigenvalues -- 0.51879 0.53204 0.53838 0.56520 0.56917 Alpha virt. eigenvalues -- 0.59934 0.61743 0.62934 0.65537 0.68813 Alpha virt. eigenvalues -- 0.69437 0.69868 0.73513 0.77407 0.78028 Alpha virt. eigenvalues -- 0.80356 0.80972 0.82239 0.83650 0.83743 Alpha virt. eigenvalues -- 0.85176 0.85959 0.88700 0.90396 0.94605 Alpha virt. eigenvalues -- 0.95410 0.96004 0.98579 0.98864 1.00155 Alpha virt. eigenvalues -- 1.02862 1.05443 1.06015 1.06624 1.07963 Alpha virt. eigenvalues -- 1.09236 1.09722 1.10682 1.13111 1.14555 Alpha virt. eigenvalues -- 1.15429 1.16757 1.17049 1.18063 1.19537 Alpha virt. eigenvalues -- 1.20646 1.21983 1.22579 1.25378 1.26171 Alpha virt. eigenvalues -- 1.27897 1.31198 1.31443 1.32195 1.32363 Alpha virt. eigenvalues -- 1.35586 1.37292 1.43663 1.43781 1.44840 Alpha virt. eigenvalues -- 1.46694 1.50587 1.53224 1.56589 1.60821 Alpha virt. eigenvalues -- 1.69292 1.69437 1.77129 1.78475 1.84225 Alpha virt. eigenvalues -- 1.85190 1.89628 1.90908 1.93433 1.98707 Alpha virt. eigenvalues -- 2.00150 2.01370 2.02862 2.07447 2.10337 Alpha virt. eigenvalues -- 2.13805 2.14981 2.16416 2.19652 2.22446 Alpha virt. eigenvalues -- 2.23598 2.26429 2.27799 2.29690 2.30478 Alpha virt. eigenvalues -- 2.32239 2.33713 2.37244 2.38059 2.41741 Alpha virt. eigenvalues -- 2.42305 2.43380 2.47606 2.48431 2.49841 Alpha virt. eigenvalues -- 2.50300 2.54027 2.56021 2.56965 2.57655 Alpha virt. eigenvalues -- 2.62047 2.63060 2.64380 2.68053 2.69174 Alpha virt. eigenvalues -- 2.70550 2.71467 2.74642 2.80146 2.80425 Alpha virt. eigenvalues -- 2.80934 2.82451 2.82470 2.85049 2.88338 Alpha virt. eigenvalues -- 2.88554 2.90576 2.92157 2.92587 2.94424 Alpha virt. eigenvalues -- 2.94435 2.98474 3.00898 3.01521 3.05069 Alpha virt. eigenvalues -- 3.07253 3.08598 3.09649 3.13232 3.14296 Alpha virt. eigenvalues -- 3.14930 3.19271 3.19881 3.22316 3.25467 Alpha virt. eigenvalues -- 3.25979 3.28269 3.31364 3.31610 3.33875 Alpha virt. eigenvalues -- 3.35936 3.38925 3.39487 3.39964 3.45824 Alpha virt. eigenvalues -- 3.46789 3.51369 3.52320 3.52932 3.54087 Alpha virt. eigenvalues -- 3.58276 3.63410 3.69958 3.73591 3.77796 Alpha virt. eigenvalues -- 3.78923 3.79424 3.85530 3.87095 3.89536 Alpha virt. eigenvalues -- 3.96266 3.96478 3.99926 4.03615 4.07541 Alpha virt. eigenvalues -- 4.11781 4.14863 4.16809 4.28998 4.29200 Alpha virt. eigenvalues -- 4.31387 4.37422 4.39389 4.45993 4.53122 Alpha virt. eigenvalues -- 4.70313 5.03494 5.07572 5.16532 5.34678 Alpha virt. eigenvalues -- 5.39259 5.40975 5.48850 5.57346 5.71005 Alpha virt. eigenvalues -- 5.73074 5.80225 5.80644 5.81010 5.82302 Alpha virt. eigenvalues -- 5.82545 5.85166 5.88950 5.91156 5.93637 Alpha virt. eigenvalues -- 5.93715 5.96939 6.00478 6.06836 6.11256 Alpha virt. eigenvalues -- 6.15515 6.16377 6.19349 6.22232 6.23276 Alpha virt. eigenvalues -- 6.24944 6.30947 6.34732 6.34822 6.36571 Alpha virt. eigenvalues -- 6.44423 6.48438 6.49800 6.53110 6.54582 Alpha virt. eigenvalues -- 6.58441 6.59708 6.61024 6.66152 6.71730 Alpha virt. eigenvalues -- 6.72192 6.77421 6.83425 6.85539 6.86094 Alpha virt. eigenvalues -- 6.91976 6.94047 6.97665 7.06374 7.06718 Alpha virt. eigenvalues -- 7.11699 7.14450 7.17126 7.22801 7.24289 Alpha virt. eigenvalues -- 7.24496 7.32294 7.36833 7.37176 7.44774 Alpha virt. eigenvalues -- 7.45728 7.47709 7.47939 7.50733 7.56326 Alpha virt. eigenvalues -- 7.57908 7.59883 7.60326 7.64950 7.73992 Alpha virt. eigenvalues -- 7.75058 7.76933 7.77346 7.78826 7.85356 Alpha virt. eigenvalues -- 7.91710 7.92267 7.94391 7.96749 8.00920 Alpha virt. eigenvalues -- 8.01036 8.01996 8.03346 8.05049 8.06704 Alpha virt. eigenvalues -- 8.07227 8.09572 8.13922 8.16718 8.19962 Alpha virt. eigenvalues -- 8.20370 8.23261 8.23982 8.27783 8.30415 Alpha virt. eigenvalues -- 8.32206 8.34246 8.38234 8.41415 8.42927 Alpha virt. eigenvalues -- 8.45364 8.46128 8.50860 8.52122 8.54776 Alpha virt. eigenvalues -- 8.55922 8.59328 8.61293 8.67149 8.69990 Alpha virt. eigenvalues -- 8.70623 8.76724 8.82916 8.84061 8.85920 Alpha virt. eigenvalues -- 8.86766 8.88097 8.89568 8.89789 8.93159 Alpha virt. eigenvalues -- 8.95799 8.96906 9.01108 9.08581 9.09463 Alpha virt. eigenvalues -- 9.14719 9.15857 9.36655 9.40220 9.43624 Alpha virt. eigenvalues -- 9.53189 9.66018 9.70573 9.71752 9.76993 Alpha virt. eigenvalues -- 9.78681 9.88975 9.89790 9.93627 9.95742 Alpha virt. eigenvalues -- 10.03289 10.07485 10.24940 10.39639 10.40594 Alpha virt. eigenvalues -- 10.47837 10.56293 10.65596 10.70954 10.92201 Alpha virt. eigenvalues -- 11.27466 11.39766 11.67685 11.77338 11.77622 Alpha virt. eigenvalues -- 11.91267 12.02393 12.15304 13.31073 14.64371 Alpha virt. eigenvalues -- 15.14956 24.72497 28.74027 29.02041 29.10871 Alpha virt. eigenvalues -- 29.17034 38.27947 84.14561 148.08788 197.59653 Alpha virt. eigenvalues -- 451.16176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603818 0.316385 0.353901 -0.005015 -0.000571 -0.000571 2 H 0.316385 0.493428 -0.008815 0.058070 -0.005579 -0.005579 3 H 0.353901 -0.008815 0.593938 0.006072 -0.000172 -0.000172 4 N -0.005015 0.058070 0.006072 6.652701 0.299997 0.299997 5 H -0.000571 -0.005579 -0.000172 0.299997 0.576876 0.006130 6 H -0.000571 -0.005579 -0.000172 0.299997 0.006130 0.576876 7 C 0.003460 -0.012546 -0.001027 0.271632 -0.041518 -0.041518 8 H 0.000282 0.002001 0.000024 -0.054376 0.002645 0.002645 9 H 0.001049 -0.000175 0.000072 -0.054254 -0.013976 -0.001248 10 H 0.001049 -0.000175 0.000072 -0.054254 -0.001248 -0.013976 7 8 9 10 1 S 0.003460 0.000282 0.001049 0.001049 2 H -0.012546 0.002001 -0.000175 -0.000175 3 H -0.001027 0.000024 0.000072 0.000072 4 N 0.271632 -0.054376 -0.054254 -0.054254 5 H -0.041518 0.002645 -0.013976 -0.001248 6 H -0.041518 0.002645 -0.001248 -0.013976 7 C 4.611047 0.395877 0.415985 0.415985 8 H 0.395877 0.646778 -0.017105 -0.017105 9 H 0.415985 -0.017105 0.633511 -0.013599 10 H 0.415985 -0.017105 -0.013599 0.633511 Mulliken charges: 1 1 S -0.273787 2 H 0.162985 3 H 0.056107 4 N -0.420570 5 H 0.177416 6 H 0.177416 7 C -0.017378 8 H 0.038334 9 H 0.049738 10 H 0.049738 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054695 4 N -0.065738 7 C 0.120433 APT charges: 1 1 S -0.270151 2 H 0.275384 3 H 0.036195 4 N -0.504830 5 H 0.123243 6 H 0.123243 7 C 0.297659 8 H -0.065623 9 H -0.007560 10 H -0.007560 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041428 4 N -0.258344 7 C 0.216917 Electronic spatial extent (au): = 547.1559 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5554 Y= -1.6415 Z= 0.0000 Tot= 3.0372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3987 YY= -26.1080 ZZ= -29.5774 XY= 0.2431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2960 YY= 1.5867 ZZ= -1.8827 XY= 0.2431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4240 YYY= 5.8297 ZZZ= -0.0000 XYY= 2.8451 XXY= -5.7396 XXZ= -0.0000 XZZ= 6.7195 YZZ= -5.4241 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9683 YYYY= -420.8391 ZZZZ= -51.2085 XXXY= 115.7311 XXXZ= 0.0000 YYYX= 113.3932 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.5699 XXZZ= -48.0355 YYZZ= -88.4859 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.3939 N-N= 1.020601587605D+02 E-N=-1.377122396281D+03 KE= 4.941817452368D+02 Exact polarizability: 54.039 -5.364 58.983 -0.000 -0.000 48.326 Approx polarizability: 73.942 -2.919 76.516 0.000 0.000 67.519 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000620 0.000003750 0.000000000 2 1 -0.000000663 0.000000214 0.000000000 3 1 0.000000042 -0.000000255 -0.000000001 4 7 -0.000001266 -0.000001161 0.000000000 5 1 -0.000000529 0.000000101 -0.000000153 6 1 -0.000000529 0.000000101 0.000000153 7 6 0.000002592 -0.000002599 -0.000000000 8 1 0.000000187 0.000000495 -0.000000000 9 1 0.000000393 -0.000000323 -0.000000126 10 1 0.000000393 -0.000000323 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003750 RMS 0.000001047 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 2 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472559886 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430997913 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000052 Rot= 1.000000 0.000004 0.000095 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858092 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44645606D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47214 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68810 Alpha virt. eigenvalues -- 0.69441 0.69874 0.73504 0.77411 0.78031 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95417 0.95999 0.98570 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05444 1.06021 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15441 1.16746 1.17044 1.18054 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25389 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31191 1.31437 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43623 1.43779 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50585 1.53190 1.56604 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78465 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10332 Alpha virt. eigenvalues -- 2.13796 2.14973 2.16422 2.19650 2.22449 Alpha virt. eigenvalues -- 2.23592 2.26409 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32243 2.33712 2.37242 2.38046 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56959 2.57651 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80409 Alpha virt. eigenvalues -- 2.80935 2.82457 2.82477 2.85053 2.88349 Alpha virt. eigenvalues -- 2.88542 2.90573 2.92128 2.92583 2.94416 Alpha virt. eigenvalues -- 2.94438 2.98441 3.00869 3.01512 3.05080 Alpha virt. eigenvalues -- 3.07231 3.08593 3.09636 3.13238 3.14286 Alpha virt. eigenvalues -- 3.14937 3.19253 3.19876 3.22311 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33874 Alpha virt. eigenvalues -- 3.35928 3.38899 3.39473 3.39956 3.45821 Alpha virt. eigenvalues -- 3.46801 3.51368 3.52317 3.52934 3.54101 Alpha virt. eigenvalues -- 3.58288 3.63371 3.69941 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78923 3.79435 3.85495 3.87090 3.89542 Alpha virt. eigenvalues -- 3.96205 3.96492 3.99913 4.03626 4.07542 Alpha virt. eigenvalues -- 4.11797 4.14874 4.16804 4.28983 4.29198 Alpha virt. eigenvalues -- 4.31365 4.37420 4.39378 4.45958 4.53098 Alpha virt. eigenvalues -- 4.70337 5.03442 5.07567 5.16533 5.34671 Alpha virt. eigenvalues -- 5.39256 5.40971 5.48856 5.57345 5.71005 Alpha virt. eigenvalues -- 5.73088 5.80221 5.80643 5.81010 5.82289 Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93635 Alpha virt. eigenvalues -- 5.93710 5.96936 6.00475 6.06830 6.11254 Alpha virt. eigenvalues -- 6.15502 6.16374 6.19347 6.22216 6.23273 Alpha virt. eigenvalues -- 6.24934 6.30943 6.34732 6.34818 6.36567 Alpha virt. eigenvalues -- 6.44416 6.48433 6.49803 6.53103 6.54574 Alpha virt. eigenvalues -- 6.58453 6.59693 6.61020 6.66159 6.71709 Alpha virt. eigenvalues -- 6.72193 6.77431 6.83421 6.85545 6.86094 Alpha virt. eigenvalues -- 6.91972 6.94036 6.97671 7.06373 7.06761 Alpha virt. eigenvalues -- 7.11689 7.14447 7.17122 7.22787 7.24286 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36829 7.37171 7.44773 Alpha virt. eigenvalues -- 7.45731 7.47713 7.47937 7.50732 7.56345 Alpha virt. eigenvalues -- 7.57909 7.59862 7.60329 7.64944 7.74000 Alpha virt. eigenvalues -- 7.75060 7.76934 7.77344 7.78820 7.85358 Alpha virt. eigenvalues -- 7.91693 7.92238 7.94380 7.96746 8.00914 Alpha virt. eigenvalues -- 8.01053 8.01982 8.03348 8.05055 8.06701 Alpha virt. eigenvalues -- 8.07204 8.09572 8.13929 8.16708 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23229 8.23974 8.27778 8.30414 Alpha virt. eigenvalues -- 8.32205 8.34245 8.38227 8.41395 8.42926 Alpha virt. eigenvalues -- 8.45361 8.46125 8.50852 8.52124 8.54772 Alpha virt. eigenvalues -- 8.55899 8.59334 8.61286 8.67138 8.69986 Alpha virt. eigenvalues -- 8.70608 8.76727 8.82917 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86748 8.88104 8.89566 8.89781 8.93153 Alpha virt. eigenvalues -- 8.95783 8.96905 9.01103 9.08581 9.09431 Alpha virt. eigenvalues -- 9.14718 9.15846 9.36647 9.40265 9.43621 Alpha virt. eigenvalues -- 9.53154 9.65997 9.70576 9.71741 9.76954 Alpha virt. eigenvalues -- 9.78679 9.88967 9.89779 9.93622 9.95732 Alpha virt. eigenvalues -- 10.03295 10.07470 10.24937 10.39646 10.40593 Alpha virt. eigenvalues -- 10.47831 10.56285 10.65597 10.70947 10.92211 Alpha virt. eigenvalues -- 11.27460 11.39761 11.67689 11.77335 11.77618 Alpha virt. eigenvalues -- 11.91263 12.02390 12.15284 13.31051 14.64376 Alpha virt. eigenvalues -- 15.14939 24.72508 28.74028 29.02035 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27951 84.14570 148.08782 197.59660 Alpha virt. eigenvalues -- 451.16190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316379 0.353864 -0.005053 -0.000562 -0.000569 2 H 0.316379 0.493359 -0.008794 0.058137 -0.005606 -0.005541 3 H 0.353864 -0.008794 0.593928 0.006060 -0.000180 -0.000162 4 N -0.005053 0.058137 0.006060 6.652128 0.300150 0.300199 5 H -0.000562 -0.005606 -0.000180 0.300150 0.576974 0.006096 6 H -0.000569 -0.005541 -0.000162 0.300199 0.006096 0.576603 7 C 0.003510 -0.012502 -0.001021 0.271713 -0.041442 -0.041636 8 H 0.000280 0.001997 0.000023 -0.054421 0.002523 0.002784 9 H 0.001059 -0.000210 0.000071 -0.054304 -0.013962 -0.001299 10 H 0.001019 -0.000125 0.000075 -0.054190 -0.001188 -0.013995 7 8 9 10 1 S 0.003510 0.000280 0.001059 0.001019 2 H -0.012502 0.001997 -0.000210 -0.000125 3 H -0.001021 0.000023 0.000071 0.000075 4 N 0.271713 -0.054421 -0.054304 -0.054190 5 H -0.041442 0.002523 -0.013962 -0.001188 6 H -0.041636 0.002784 -0.001299 -0.013995 7 C 4.611023 0.395909 0.416017 0.415909 8 H 0.395909 0.646767 -0.017070 -0.017126 9 H 0.416017 -0.017070 0.633621 -0.013611 10 H 0.415909 -0.017126 -0.013611 0.633361 Mulliken charges: 1 1 S -0.273756 2 H 0.162905 3 H 0.056136 4 N -0.420417 5 H 0.177198 6 H 0.177521 7 C -0.017479 8 H 0.038333 9 H 0.049688 10 H 0.049871 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065699 7 C 0.120413 APT charges: 1 1 S -0.270248 2 H 0.275507 3 H 0.036168 4 N -0.504864 5 H 0.123380 6 H 0.123132 7 C 0.297776 8 H -0.065665 9 H -0.007594 10 H -0.007591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258352 7 C 0.216926 Electronic spatial extent (au): = 547.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0011 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5777 XY= 0.2507 XZ= -0.0018 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2507 XZ= -0.0018 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4150 YYY= 5.8237 ZZZ= 0.0002 XYY= 2.8534 XXY= -5.7372 XXZ= 0.0051 XZZ= 6.7173 YZZ= -5.4237 YYZ= -0.0261 XYZ= 0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0346 YYYY= -421.3231 ZZZZ= -51.2099 XXXY= 115.8767 XXXZ= -0.0516 YYYX= 113.5322 YYYZ= -0.0519 ZZZX= 0.0243 ZZZY= 0.0038 XXYY= -118.6702 XXZZ= -48.0470 YYZZ= -88.5683 XXYZ= 0.0296 YYXZ= -0.0002 ZZXY= 41.4405 N-N= 1.020430997913D+02 E-N=-1.377088306741D+03 KE= 4.941816563442D+02 Exact polarizability: 54.038 -5.366 58.991 0.007 -0.003 48.330 Approx polarizability: 73.940 -2.917 76.520 -0.006 -0.004 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 0.000000342 -0.000002928 2 1 -0.000000849 0.000000329 0.000000559 3 1 -0.000000581 -0.000000715 0.000000730 4 7 0.000004906 -0.000000178 0.000001945 5 1 -0.000001719 -0.000000542 -0.000004407 6 1 -0.000003167 0.000000641 0.000003730 7 6 -0.000003379 -0.000003224 0.000000162 8 1 -0.000003588 0.000004997 -0.000001500 9 1 0.000004425 -0.000001644 -0.000004577 10 1 0.000002521 -0.000000005 0.000006284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002824 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472559744 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430997772 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000052 Rot= 1.000000 -0.000004 -0.000095 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361858092 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44645607D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47147 0.47214 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61738 0.62937 0.65539 0.68810 Alpha virt. eigenvalues -- 0.69441 0.69874 0.73504 0.77411 0.78031 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82216 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95417 0.95999 0.98570 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05444 1.06021 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15441 1.16746 1.17044 1.18054 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21979 1.22565 1.25389 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31191 1.31437 1.32167 1.32368 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43623 1.43779 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50585 1.53190 1.56604 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77134 1.78465 1.84208 Alpha virt. eigenvalues -- 1.85189 1.89608 1.90913 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10332 Alpha virt. eigenvalues -- 2.13796 2.14973 2.16422 2.19650 2.22449 Alpha virt. eigenvalues -- 2.23592 2.26409 2.27800 2.29683 2.30483 Alpha virt. eigenvalues -- 2.32243 2.33712 2.37242 2.38046 2.41732 Alpha virt. eigenvalues -- 2.42306 2.43394 2.47610 2.48430 2.49822 Alpha virt. eigenvalues -- 2.50300 2.54013 2.56024 2.56959 2.57651 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64380 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74634 2.80156 2.80409 Alpha virt. eigenvalues -- 2.80935 2.82457 2.82477 2.85053 2.88349 Alpha virt. eigenvalues -- 2.88542 2.90573 2.92128 2.92583 2.94416 Alpha virt. eigenvalues -- 2.94438 2.98441 3.00869 3.01512 3.05080 Alpha virt. eigenvalues -- 3.07231 3.08593 3.09636 3.13238 3.14286 Alpha virt. eigenvalues -- 3.14937 3.19253 3.19876 3.22311 3.25467 Alpha virt. eigenvalues -- 3.25994 3.28268 3.31351 3.31580 3.33874 Alpha virt. eigenvalues -- 3.35928 3.38899 3.39473 3.39956 3.45821 Alpha virt. eigenvalues -- 3.46801 3.51368 3.52317 3.52934 3.54101 Alpha virt. eigenvalues -- 3.58288 3.63371 3.69941 3.73583 3.77790 Alpha virt. eigenvalues -- 3.78923 3.79435 3.85495 3.87090 3.89542 Alpha virt. eigenvalues -- 3.96205 3.96492 3.99913 4.03626 4.07542 Alpha virt. eigenvalues -- 4.11797 4.14874 4.16804 4.28983 4.29198 Alpha virt. eigenvalues -- 4.31365 4.37420 4.39378 4.45958 4.53098 Alpha virt. eigenvalues -- 4.70337 5.03442 5.07567 5.16533 5.34671 Alpha virt. eigenvalues -- 5.39256 5.40971 5.48856 5.57345 5.71005 Alpha virt. eigenvalues -- 5.73088 5.80221 5.80643 5.81010 5.82289 Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93635 Alpha virt. eigenvalues -- 5.93710 5.96936 6.00475 6.06830 6.11254 Alpha virt. eigenvalues -- 6.15502 6.16374 6.19347 6.22216 6.23273 Alpha virt. eigenvalues -- 6.24934 6.30943 6.34732 6.34818 6.36567 Alpha virt. eigenvalues -- 6.44416 6.48433 6.49803 6.53103 6.54574 Alpha virt. eigenvalues -- 6.58453 6.59693 6.61020 6.66159 6.71709 Alpha virt. eigenvalues -- 6.72193 6.77431 6.83421 6.85545 6.86094 Alpha virt. eigenvalues -- 6.91972 6.94036 6.97671 7.06373 7.06761 Alpha virt. eigenvalues -- 7.11689 7.14447 7.17122 7.22787 7.24286 Alpha virt. eigenvalues -- 7.24498 7.32309 7.36829 7.37171 7.44773 Alpha virt. eigenvalues -- 7.45731 7.47713 7.47937 7.50732 7.56345 Alpha virt. eigenvalues -- 7.57909 7.59862 7.60329 7.64944 7.74000 Alpha virt. eigenvalues -- 7.75060 7.76934 7.77344 7.78820 7.85358 Alpha virt. eigenvalues -- 7.91693 7.92238 7.94380 7.96746 8.00914 Alpha virt. eigenvalues -- 8.01053 8.01982 8.03348 8.05055 8.06701 Alpha virt. eigenvalues -- 8.07204 8.09572 8.13929 8.16708 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23229 8.23974 8.27778 8.30414 Alpha virt. eigenvalues -- 8.32205 8.34245 8.38227 8.41395 8.42926 Alpha virt. eigenvalues -- 8.45361 8.46125 8.50852 8.52124 8.54772 Alpha virt. eigenvalues -- 8.55899 8.59334 8.61286 8.67138 8.69986 Alpha virt. eigenvalues -- 8.70608 8.76727 8.82917 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86748 8.88104 8.89566 8.89781 8.93153 Alpha virt. eigenvalues -- 8.95783 8.96905 9.01103 9.08581 9.09431 Alpha virt. eigenvalues -- 9.14718 9.15846 9.36647 9.40265 9.43621 Alpha virt. eigenvalues -- 9.53154 9.65997 9.70576 9.71741 9.76954 Alpha virt. eigenvalues -- 9.78679 9.88967 9.89779 9.93622 9.95732 Alpha virt. eigenvalues -- 10.03295 10.07470 10.24937 10.39646 10.40593 Alpha virt. eigenvalues -- 10.47831 10.56285 10.65597 10.70947 10.92211 Alpha virt. eigenvalues -- 11.27460 11.39761 11.67689 11.77335 11.77618 Alpha virt. eigenvalues -- 11.91263 12.02390 12.15284 13.31051 14.64376 Alpha virt. eigenvalues -- 15.14939 24.72508 28.74028 29.02035 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27951 84.14570 148.08782 197.59660 Alpha virt. eigenvalues -- 451.16190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316379 0.353864 -0.005053 -0.000569 -0.000562 2 H 0.316379 0.493359 -0.008794 0.058137 -0.005541 -0.005606 3 H 0.353864 -0.008794 0.593928 0.006060 -0.000162 -0.000180 4 N -0.005053 0.058137 0.006060 6.652128 0.300199 0.300150 5 H -0.000569 -0.005541 -0.000162 0.300199 0.576603 0.006096 6 H -0.000562 -0.005606 -0.000180 0.300150 0.006096 0.576974 7 C 0.003510 -0.012502 -0.001021 0.271713 -0.041636 -0.041442 8 H 0.000280 0.001997 0.000023 -0.054421 0.002784 0.002523 9 H 0.001019 -0.000125 0.000075 -0.054190 -0.013995 -0.001188 10 H 0.001059 -0.000210 0.000071 -0.054304 -0.001299 -0.013962 7 8 9 10 1 S 0.003510 0.000280 0.001019 0.001059 2 H -0.012502 0.001997 -0.000125 -0.000210 3 H -0.001021 0.000023 0.000075 0.000071 4 N 0.271713 -0.054421 -0.054190 -0.054304 5 H -0.041636 0.002784 -0.013995 -0.001299 6 H -0.041442 0.002523 -0.001188 -0.013962 7 C 4.611023 0.395909 0.415909 0.416017 8 H 0.395909 0.646767 -0.017126 -0.017070 9 H 0.415909 -0.017126 0.633361 -0.013611 10 H 0.416017 -0.017070 -0.013611 0.633621 Mulliken charges: 1 1 S -0.273756 2 H 0.162905 3 H 0.056136 4 N -0.420417 5 H 0.177521 6 H 0.177198 7 C -0.017479 8 H 0.038333 9 H 0.049871 10 H 0.049688 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065699 7 C 0.120413 APT charges: 1 1 S -0.270248 2 H 0.275507 3 H 0.036168 4 N -0.504864 5 H 0.123132 6 H 0.123380 7 C 0.297776 8 H -0.065665 9 H -0.007591 10 H -0.007594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258352 7 C 0.216926 Electronic spatial extent (au): = 547.5069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0011 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5777 XY= 0.2507 XZ= 0.0018 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2507 XZ= 0.0018 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4150 YYY= 5.8237 ZZZ= -0.0002 XYY= 2.8534 XXY= -5.7372 XXZ= -0.0051 XZZ= 6.7173 YZZ= -5.4237 YYZ= 0.0261 XYZ= -0.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0346 YYYY= -421.3231 ZZZZ= -51.2099 XXXY= 115.8767 XXXZ= 0.0516 YYYX= 113.5322 YYYZ= 0.0519 ZZZX= -0.0243 ZZZY= -0.0038 XXYY= -118.6702 XXZZ= -48.0470 YYZZ= -88.5683 XXYZ= -0.0296 YYXZ= 0.0002 ZZXY= 41.4405 N-N= 1.020430997772D+02 E-N=-1.377088306712D+03 KE= 4.941816563440D+02 Exact polarizability: 54.038 -5.366 58.991 -0.007 0.003 48.330 Approx polarizability: 73.940 -2.917 76.520 0.006 0.004 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001431 0.000000342 0.000002928 2 1 -0.000000849 0.000000329 -0.000000559 3 1 -0.000000581 -0.000000715 -0.000000730 4 7 0.000004906 -0.000000178 -0.000001945 5 1 -0.000003167 0.000000641 -0.000003730 6 1 -0.000001719 -0.000000542 0.000004407 7 6 -0.000003379 -0.000003224 -0.000000162 8 1 -0.000003588 0.000004997 0.000001500 9 1 0.000002521 -0.000000005 -0.000006284 10 1 0.000004425 -0.000001644 0.000004577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006284 RMS 0.000002824 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 3 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0207794926 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0166275641 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000012 -0.000028 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857987 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44355925D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.80D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83220 -14.31892 -10.20172 -7.91472 -5.87759 Alpha occ. eigenvalues -- -5.87453 -5.86972 -0.89679 -0.71725 -0.67851 Alpha occ. eigenvalues -- -0.51277 -0.46352 -0.43173 -0.41164 -0.38707 Alpha occ. eigenvalues -- -0.34810 -0.26216 -0.24375 Alpha virt. eigenvalues -- -0.01353 0.01099 0.01252 0.03068 0.03124 Alpha virt. eigenvalues -- 0.04476 0.05571 0.06005 0.08126 0.08565 Alpha virt. eigenvalues -- 0.09848 0.09955 0.10669 0.11813 0.13128 Alpha virt. eigenvalues -- 0.14255 0.14758 0.14983 0.16169 0.17406 Alpha virt. eigenvalues -- 0.18796 0.19291 0.19660 0.20492 0.20912 Alpha virt. eigenvalues -- 0.21659 0.22705 0.24154 0.25726 0.25822 Alpha virt. eigenvalues -- 0.26393 0.26728 0.27594 0.28351 0.28725 Alpha virt. eigenvalues -- 0.29363 0.30003 0.30737 0.31106 0.31608 Alpha virt. eigenvalues -- 0.31956 0.33509 0.35088 0.35480 0.36125 Alpha virt. eigenvalues -- 0.37187 0.37256 0.37499 0.38735 0.39663 Alpha virt. eigenvalues -- 0.40391 0.41769 0.43685 0.45297 0.46083 Alpha virt. eigenvalues -- 0.47138 0.47211 0.49501 0.50125 0.50772 Alpha virt. eigenvalues -- 0.51870 0.53195 0.53830 0.56507 0.56909 Alpha virt. eigenvalues -- 0.59940 0.61743 0.62934 0.65540 0.68814 Alpha virt. eigenvalues -- 0.69425 0.69856 0.73538 0.77414 0.78029 Alpha virt. eigenvalues -- 0.80352 0.80959 0.82210 0.83635 0.83726 Alpha virt. eigenvalues -- 0.85171 0.85945 0.88699 0.90366 0.94595 Alpha virt. eigenvalues -- 0.95404 0.95984 0.98564 0.98849 1.00147 Alpha virt. eigenvalues -- 1.02863 1.05438 1.06000 1.06624 1.07954 Alpha virt. eigenvalues -- 1.09216 1.09713 1.10666 1.13124 1.14537 Alpha virt. eigenvalues -- 1.15430 1.16740 1.17046 1.18048 1.19520 Alpha virt. eigenvalues -- 1.20636 1.22006 1.22558 1.25369 1.26184 Alpha virt. eigenvalues -- 1.27862 1.31180 1.31427 1.32166 1.32343 Alpha virt. eigenvalues -- 1.35550 1.37270 1.43643 1.43775 1.44847 Alpha virt. eigenvalues -- 1.46672 1.50580 1.53174 1.56526 1.60781 Alpha virt. eigenvalues -- 1.69286 1.69433 1.77130 1.78379 1.84177 Alpha virt. eigenvalues -- 1.85192 1.89603 1.90926 1.93429 1.98707 Alpha virt. eigenvalues -- 2.00157 2.01385 2.02855 2.07378 2.10280 Alpha virt. eigenvalues -- 2.13805 2.14962 2.16420 2.19654 2.22446 Alpha virt. eigenvalues -- 2.23614 2.26399 2.27803 2.29678 2.30486 Alpha virt. eigenvalues -- 2.32223 2.33691 2.37225 2.38034 2.41739 Alpha virt. eigenvalues -- 2.42255 2.43341 2.47612 2.48411 2.49817 Alpha virt. eigenvalues -- 2.50297 2.53991 2.56034 2.56972 2.57655 Alpha virt. eigenvalues -- 2.62025 2.63029 2.64391 2.68034 2.69163 Alpha virt. eigenvalues -- 2.70536 2.71461 2.74626 2.80122 2.80395 Alpha virt. eigenvalues -- 2.80917 2.82421 2.82454 2.85070 2.88271 Alpha virt. eigenvalues -- 2.88550 2.90538 2.92105 2.92574 2.94407 Alpha virt. eigenvalues -- 2.94416 2.98420 3.00873 3.01513 3.05041 Alpha virt. eigenvalues -- 3.07194 3.08586 3.09614 3.13241 3.14270 Alpha virt. eigenvalues -- 3.14919 3.19237 3.19865 3.22310 3.25463 Alpha virt. eigenvalues -- 3.25947 3.28257 3.31343 3.31559 3.33861 Alpha virt. eigenvalues -- 3.35919 3.38879 3.39446 3.39945 3.45801 Alpha virt. eigenvalues -- 3.46745 3.51333 3.52328 3.52911 3.54077 Alpha virt. eigenvalues -- 3.58248 3.63342 3.69884 3.73544 3.77770 Alpha virt. eigenvalues -- 3.78892 3.79423 3.85499 3.87096 3.89533 Alpha virt. eigenvalues -- 3.96153 3.96436 3.99860 4.03544 4.07530 Alpha virt. eigenvalues -- 4.11790 4.14843 4.16757 4.28987 4.29173 Alpha virt. eigenvalues -- 4.31300 4.37401 4.39388 4.45941 4.53167 Alpha virt. eigenvalues -- 4.70224 5.03346 5.07576 5.16538 5.34675 Alpha virt. eigenvalues -- 5.39259 5.40976 5.48839 5.57353 5.71006 Alpha virt. eigenvalues -- 5.73091 5.80223 5.80645 5.81003 5.82289 Alpha virt. eigenvalues -- 5.82530 5.85156 5.88928 5.91150 5.93643 Alpha virt. eigenvalues -- 5.93712 5.96938 6.00480 6.06839 6.11255 Alpha virt. eigenvalues -- 6.15506 6.16384 6.19354 6.22203 6.23267 Alpha virt. eigenvalues -- 6.24937 6.30948 6.34736 6.34820 6.36569 Alpha virt. eigenvalues -- 6.44413 6.48422 6.49805 6.53112 6.54572 Alpha virt. eigenvalues -- 6.58422 6.59737 6.61029 6.66117 6.71680 Alpha virt. eigenvalues -- 6.72196 6.77415 6.83400 6.85539 6.86083 Alpha virt. eigenvalues -- 6.91976 6.94038 6.97616 7.06354 7.06734 Alpha virt. eigenvalues -- 7.11634 7.14433 7.17121 7.22752 7.24273 Alpha virt. eigenvalues -- 7.24481 7.32232 7.36813 7.37178 7.44769 Alpha virt. eigenvalues -- 7.45720 7.47711 7.47943 7.50720 7.56305 Alpha virt. eigenvalues -- 7.57911 7.59884 7.60324 7.64949 7.73996 Alpha virt. eigenvalues -- 7.75032 7.76919 7.77342 7.78824 7.85349 Alpha virt. eigenvalues -- 7.91706 7.92239 7.94373 7.96737 8.00904 Alpha virt. eigenvalues -- 8.01014 8.01965 8.03337 8.05047 8.06665 Alpha virt. eigenvalues -- 8.07183 8.09561 8.13913 8.16703 8.19951 Alpha virt. eigenvalues -- 8.20364 8.23190 8.23953 8.27778 8.30393 Alpha virt. eigenvalues -- 8.32206 8.34246 8.38205 8.41340 8.42927 Alpha virt. eigenvalues -- 8.45364 8.46133 8.50849 8.52117 8.54758 Alpha virt. eigenvalues -- 8.55907 8.59277 8.61270 8.67108 8.69964 Alpha virt. eigenvalues -- 8.70592 8.76707 8.82895 8.84049 8.85896 Alpha virt. eigenvalues -- 8.86654 8.88086 8.89548 8.89786 8.93098 Alpha virt. eigenvalues -- 8.95761 8.96851 9.01108 9.08583 9.09392 Alpha virt. eigenvalues -- 9.14719 9.15793 9.36640 9.40099 9.43623 Alpha virt. eigenvalues -- 9.53041 9.65990 9.70553 9.71740 9.76905 Alpha virt. eigenvalues -- 9.78681 9.88973 9.89791 9.93628 9.95733 Alpha virt. eigenvalues -- 10.03291 10.07481 10.24939 10.39635 10.40584 Alpha virt. eigenvalues -- 10.47839 10.56290 10.65590 10.70962 10.92173 Alpha virt. eigenvalues -- 11.27475 11.39737 11.67678 11.77339 11.77622 Alpha virt. eigenvalues -- 11.91259 12.02393 12.15273 13.31058 14.64358 Alpha virt. eigenvalues -- 15.14918 24.72457 28.74013 29.02040 29.10859 Alpha virt. eigenvalues -- 29.16993 38.27922 84.14521 148.08786 197.59618 Alpha virt. eigenvalues -- 451.16114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603364 0.316569 0.353803 -0.004798 -0.000564 -0.000564 2 H 0.316569 0.493431 -0.008732 0.057605 -0.005514 -0.005514 3 H 0.353803 -0.008732 0.593828 0.006051 -0.000171 -0.000171 4 N -0.004798 0.057605 0.006051 6.652696 0.300142 0.300142 5 H -0.000564 -0.005514 -0.000171 0.300142 0.576892 0.006084 6 H -0.000564 -0.005514 -0.000171 0.300142 0.006084 0.576892 7 C 0.003406 -0.012402 -0.001021 0.271648 -0.041546 -0.041546 8 H 0.000287 0.001978 0.000024 -0.054335 0.002621 0.002621 9 H 0.001041 -0.000162 0.000073 -0.054255 -0.013988 -0.001231 10 H 0.001041 -0.000162 0.000073 -0.054255 -0.001231 -0.013988 7 8 9 10 1 S 0.003406 0.000287 0.001041 0.001041 2 H -0.012402 0.001978 -0.000162 -0.000162 3 H -0.001021 0.000024 0.000073 0.000073 4 N 0.271648 -0.054335 -0.054255 -0.054255 5 H -0.041546 0.002621 -0.013988 -0.001231 6 H -0.041546 0.002621 -0.001231 -0.013988 7 C 4.610999 0.395886 0.415949 0.415949 8 H 0.395886 0.646739 -0.017087 -0.017087 9 H 0.415949 -0.017087 0.633532 -0.013624 10 H 0.415949 -0.017087 -0.013624 0.633532 Mulliken charges: 1 1 S -0.273585 2 H 0.162903 3 H 0.056243 4 N -0.420641 5 H 0.177275 6 H 0.177275 7 C -0.017323 8 H 0.038352 9 H 0.049751 10 H 0.049751 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054439 4 N -0.066090 7 C 0.120530 APT charges: 1 1 S -0.269280 2 H 0.274269 3 H 0.036225 4 N -0.504529 5 H 0.123229 6 H 0.123229 7 C 0.297834 8 H -0.065723 9 H -0.007627 10 H -0.007627 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041214 4 N -0.258070 7 C 0.216856 Electronic spatial extent (au): = 547.9461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5523 Y= -1.6387 Z= -0.0000 Tot= 3.0331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3979 YY= -26.1040 ZZ= -29.5774 XY= 0.2413 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2952 YY= 1.5891 ZZ= -1.8843 XY= 0.2413 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4184 YYY= 5.8574 ZZZ= 0.0000 XYY= 2.8451 XXY= -5.7422 XXZ= -0.0000 XZZ= 6.7181 YZZ= -5.4238 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.2866 YYYY= -421.5200 ZZZZ= -51.2049 XXXY= 115.9702 XXXZ= 0.0000 YYYX= 113.6383 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7420 XXZZ= -48.0930 YYZZ= -88.6099 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4795 N-N= 1.020166275641D+02 E-N=-1.377034454192D+03 KE= 4.941814379963D+02 Exact polarizability: 54.029 -5.349 58.974 -0.000 0.000 48.328 Approx polarizability: 73.922 -2.902 76.502 -0.000 0.000 67.514 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032869 -0.000026936 -0.000000000 2 1 0.000000400 -0.000001839 0.000000000 3 1 0.000002044 -0.000001309 0.000000000 4 7 -0.000030151 0.000022759 -0.000000000 5 1 -0.000002600 0.000002844 -0.000000074 6 1 -0.000002600 0.000002844 0.000000074 7 6 -0.000001309 0.000001974 0.000000000 8 1 0.000001526 0.000001500 -0.000000000 9 1 -0.000000089 -0.000000919 -0.000000024 10 1 -0.000000089 -0.000000919 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032869 RMS 0.000010463 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0740544745 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0698940467 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000012 0.000028 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857986 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44431156D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.89D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.83D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83196 -14.31908 -10.20181 -7.91448 -5.87735 Alpha occ. eigenvalues -- -5.87429 -5.86948 -0.89695 -0.71704 -0.67862 Alpha occ. eigenvalues -- -0.51292 -0.46367 -0.43181 -0.41154 -0.38718 Alpha occ. eigenvalues -- -0.34799 -0.26220 -0.24358 Alpha virt. eigenvalues -- -0.01357 0.01107 0.01250 0.03066 0.03135 Alpha virt. eigenvalues -- 0.04476 0.05577 0.06006 0.08122 0.08563 Alpha virt. eigenvalues -- 0.09870 0.09959 0.10669 0.11816 0.13133 Alpha virt. eigenvalues -- 0.14254 0.14761 0.14978 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18793 0.19294 0.19668 0.20495 0.20928 Alpha virt. eigenvalues -- 0.21661 0.22706 0.24164 0.25730 0.25818 Alpha virt. eigenvalues -- 0.26412 0.26721 0.27592 0.28348 0.28724 Alpha virt. eigenvalues -- 0.29357 0.30009 0.30740 0.31100 0.31607 Alpha virt. eigenvalues -- 0.31960 0.33502 0.35095 0.35484 0.36145 Alpha virt. eigenvalues -- 0.37203 0.37270 0.37492 0.38731 0.39670 Alpha virt. eigenvalues -- 0.40401 0.41755 0.43681 0.45307 0.46081 Alpha virt. eigenvalues -- 0.47156 0.47218 0.49506 0.50123 0.50810 Alpha virt. eigenvalues -- 0.51883 0.53258 0.53833 0.56491 0.56913 Alpha virt. eigenvalues -- 0.59947 0.61733 0.62940 0.65539 0.68808 Alpha virt. eigenvalues -- 0.69458 0.69892 0.73469 0.77410 0.78032 Alpha virt. eigenvalues -- 0.80373 0.80976 0.82223 0.83636 0.83737 Alpha virt. eigenvalues -- 0.85168 0.85971 0.88694 0.90417 0.94602 Alpha virt. eigenvalues -- 0.95430 0.96014 0.98578 0.98884 1.00149 Alpha virt. eigenvalues -- 1.02867 1.05451 1.06042 1.06632 1.07966 Alpha virt. eigenvalues -- 1.09227 1.09734 1.10690 1.13117 1.14566 Alpha virt. eigenvalues -- 1.15451 1.16752 1.17042 1.18058 1.19540 Alpha virt. eigenvalues -- 1.20647 1.21952 1.22572 1.25412 1.26222 Alpha virt. eigenvalues -- 1.27948 1.31208 1.31440 1.32169 1.32393 Alpha virt. eigenvalues -- 1.35629 1.37301 1.43617 1.43773 1.44841 Alpha virt. eigenvalues -- 1.46739 1.50592 1.53210 1.56680 1.60825 Alpha virt. eigenvalues -- 1.69298 1.69472 1.77138 1.78552 1.84239 Alpha virt. eigenvalues -- 1.85185 1.89613 1.90899 1.93423 1.98707 Alpha virt. eigenvalues -- 2.00148 2.01344 2.02868 2.07536 2.10385 Alpha virt. eigenvalues -- 2.13788 2.14983 2.16423 2.19646 2.22455 Alpha virt. eigenvalues -- 2.23569 2.26419 2.27797 2.29689 2.30480 Alpha virt. eigenvalues -- 2.32265 2.33731 2.37262 2.38057 2.41725 Alpha virt. eigenvalues -- 2.42356 2.43449 2.47609 2.48449 2.49827 Alpha virt. eigenvalues -- 2.50303 2.54035 2.56013 2.56948 2.57645 Alpha virt. eigenvalues -- 2.62064 2.63051 2.64369 2.68032 2.69179 Alpha virt. eigenvalues -- 2.70542 2.71468 2.74643 2.80190 2.80424 Alpha virt. eigenvalues -- 2.80955 2.82458 2.82532 2.85036 2.88431 Alpha virt. eigenvalues -- 2.88532 2.90607 2.92153 2.92592 2.94420 Alpha virt. eigenvalues -- 2.94471 2.98461 3.00867 3.01513 3.05121 Alpha virt. eigenvalues -- 3.07270 3.08603 3.09659 3.13236 3.14307 Alpha virt. eigenvalues -- 3.14953 3.19270 3.19888 3.22314 3.25471 Alpha virt. eigenvalues -- 3.26042 3.28278 3.31360 3.31601 3.33891 Alpha virt. eigenvalues -- 3.35935 3.38938 3.39490 3.39966 3.45844 Alpha virt. eigenvalues -- 3.46855 3.51405 3.52306 3.52957 3.54128 Alpha virt. eigenvalues -- 3.58328 3.63404 3.69997 3.73624 3.77811 Alpha virt. eigenvalues -- 3.78956 3.79448 3.85496 3.87088 3.89554 Alpha virt. eigenvalues -- 3.96307 3.96498 3.99968 4.03713 4.07556 Alpha virt. eigenvalues -- 4.11810 4.14903 4.16851 4.28992 4.29215 Alpha virt. eigenvalues -- 4.31432 4.37440 4.39368 4.45978 4.53031 Alpha virt. eigenvalues -- 4.70452 5.03541 5.07558 5.16528 5.34672 Alpha virt. eigenvalues -- 5.39256 5.40966 5.48874 5.57339 5.71002 Alpha virt. eigenvalues -- 5.73084 5.80220 5.80642 5.81017 5.82295 Alpha virt. eigenvalues -- 5.82552 5.85158 5.88960 5.91151 5.93630 Alpha virt. eigenvalues -- 5.93711 5.96935 6.00472 6.06826 6.11255 Alpha virt. eigenvalues -- 6.15500 6.16369 6.19341 6.22231 6.23281 Alpha virt. eigenvalues -- 6.24934 6.30944 6.34727 6.34822 6.36568 Alpha virt. eigenvalues -- 6.44421 6.48445 6.49801 6.53097 6.54579 Alpha virt. eigenvalues -- 6.58485 6.59654 6.61012 6.66202 6.71741 Alpha virt. eigenvalues -- 6.72190 6.77450 6.83442 6.85552 6.86105 Alpha virt. eigenvalues -- 6.91972 6.94034 6.97726 7.06397 7.06787 Alpha virt. eigenvalues -- 7.11746 7.14462 7.17126 7.22826 7.24304 Alpha virt. eigenvalues -- 7.24514 7.32387 7.36851 7.37169 7.44780 Alpha virt. eigenvalues -- 7.45750 7.47716 7.47934 7.50750 7.56390 Alpha virt. eigenvalues -- 7.57907 7.59875 7.60298 7.64942 7.74004 Alpha virt. eigenvalues -- 7.75090 7.76952 7.77344 7.78815 7.85372 Alpha virt. eigenvalues -- 7.91685 7.92236 7.94388 7.96754 8.00943 Alpha virt. eigenvalues -- 8.01074 8.02003 8.03360 8.05063 8.06745 Alpha virt. eigenvalues -- 8.07217 8.09584 8.13946 8.16715 8.19943 Alpha virt. eigenvalues -- 8.20374 8.23271 8.23998 8.27780 8.30439 Alpha virt. eigenvalues -- 8.32206 8.34247 8.38250 8.41456 8.42926 Alpha virt. eigenvalues -- 8.45361 8.46121 8.50857 8.52131 8.54788 Alpha virt. eigenvalues -- 8.55895 8.59392 8.61303 8.67171 8.70011 Alpha virt. eigenvalues -- 8.70626 8.76748 8.82941 8.84074 8.85952 Alpha virt. eigenvalues -- 8.86843 8.88123 8.89589 8.89780 8.93210 Alpha virt. eigenvalues -- 8.95807 8.96963 9.01098 9.08582 9.09475 Alpha virt. eigenvalues -- 9.14723 9.15901 9.36658 9.40433 9.43623 Alpha virt. eigenvalues -- 9.53270 9.66009 9.70607 9.71746 9.77008 Alpha virt. eigenvalues -- 9.78681 9.88972 9.89781 9.93619 9.95744 Alpha virt. eigenvalues -- 10.03303 10.07470 10.24941 10.39663 10.40610 Alpha virt. eigenvalues -- 10.47835 10.56291 10.65609 10.70935 10.92253 Alpha virt. eigenvalues -- 11.27453 11.39790 11.67706 11.77339 11.77618 Alpha virt. eigenvalues -- 11.91271 12.02385 12.15290 13.31060 14.64398 Alpha virt. eigenvalues -- 15.14972 24.72559 28.74044 29.02039 29.10896 Alpha virt. eigenvalues -- 29.17040 38.27985 84.14621 148.08788 197.59707 Alpha virt. eigenvalues -- 451.16267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604295 0.316185 0.353927 -0.005307 -0.000568 -0.000568 2 H 0.316185 0.493291 -0.008858 0.058673 -0.005633 -0.005633 3 H 0.353927 -0.008858 0.594029 0.006068 -0.000171 -0.000171 4 N -0.005307 0.058673 0.006068 6.651542 0.300209 0.300209 5 H -0.000568 -0.005633 -0.000171 0.300209 0.576681 0.006109 6 H -0.000568 -0.005633 -0.000171 0.300209 0.006109 0.576681 7 C 0.003615 -0.012603 -0.001021 0.271784 -0.041532 -0.041532 8 H 0.000273 0.002016 0.000023 -0.054508 0.002688 0.002688 9 H 0.001037 -0.000173 0.000073 -0.054238 -0.013971 -0.001257 10 H 0.001037 -0.000173 0.000073 -0.054238 -0.001257 -0.013971 7 8 9 10 1 S 0.003615 0.000273 0.001037 0.001037 2 H -0.012603 0.002016 -0.000173 -0.000173 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271784 -0.054508 -0.054238 -0.054238 5 H -0.041532 0.002688 -0.013971 -0.001257 6 H -0.041532 0.002688 -0.001257 -0.013971 7 C 4.611052 0.395931 0.415972 0.415972 8 H 0.395931 0.646799 -0.017112 -0.017112 9 H 0.415972 -0.017112 0.633456 -0.013598 10 H 0.415972 -0.017112 -0.013598 0.633456 Mulliken charges: 1 1 S -0.273926 2 H 0.162908 3 H 0.056027 4 N -0.420194 5 H 0.177445 6 H 0.177445 7 C -0.017639 8 H 0.038314 9 H 0.049811 10 H 0.049811 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054991 4 N -0.065305 7 C 0.120297 APT charges: 1 1 S -0.271221 2 H 0.276750 3 H 0.036110 4 N -0.505204 5 H 0.123286 6 H 0.123286 7 C 0.297698 8 H -0.065600 9 H -0.007552 10 H -0.007552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041638 4 N -0.258632 7 C 0.216994 Electronic spatial extent (au): = 547.0672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5622 Y= -1.6459 Z= 0.0000 Tot= 3.0453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4018 YY= -26.1178 ZZ= -29.5779 XY= 0.2601 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2974 YY= 1.5813 ZZ= -1.8787 XY= 0.2601 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4119 YYY= 5.7890 ZZZ= -0.0000 XYY= 2.8618 XXY= -5.7324 XXZ= 0.0000 XZZ= 6.7166 YZZ= -5.4237 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.7822 YYYY= -421.1223 ZZZZ= -51.2143 XXXY= 115.7832 XXXZ= -0.0000 YYYX= 113.4260 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.5980 XXZZ= -48.0007 YYZZ= -88.5265 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4016 N-N= 1.020698940467D+02 E-N=-1.377142928142D+03 KE= 4.941820052504D+02 Exact polarizability: 54.047 -5.382 59.006 0.000 0.000 48.332 Approx polarizability: 73.956 -2.932 76.538 0.000 -0.000 67.526 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033300 0.000026933 0.000000000 2 1 -0.000000680 0.000001958 -0.000000000 3 1 -0.000001923 0.000001568 -0.000000000 4 7 0.000031265 -0.000024219 0.000000000 5 1 0.000001915 -0.000002831 -0.000000131 6 1 0.000001915 -0.000002831 0.000000131 7 6 0.000001969 -0.000001831 -0.000000000 8 1 -0.000001711 -0.000000788 0.000000000 9 1 0.000000275 0.000001021 -0.000000036 10 1 0.000000275 0.000001021 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033300 RMS 0.000010716 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 4 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0523281488 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0481695620 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000074 -0.000186 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857531 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44441682D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.66D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.11D-04 4.23D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.17D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.69D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83207 -14.31903 -10.20179 -7.91459 -5.87746 Alpha occ. eigenvalues -- -5.87440 -5.86959 -0.89691 -0.71714 -0.67860 Alpha occ. eigenvalues -- -0.51289 -0.46366 -0.43175 -0.41152 -0.38716 Alpha occ. eigenvalues -- -0.34812 -0.26219 -0.24365 Alpha virt. eigenvalues -- -0.01356 0.01103 0.01252 0.03066 0.03126 Alpha virt. eigenvalues -- 0.04475 0.05577 0.06005 0.08130 0.08562 Alpha virt. eigenvalues -- 0.09853 0.09959 0.10668 0.11801 0.13129 Alpha virt. eigenvalues -- 0.14262 0.14760 0.14982 0.16171 0.17399 Alpha virt. eigenvalues -- 0.18800 0.19294 0.19660 0.20485 0.20917 Alpha virt. eigenvalues -- 0.21653 0.22700 0.24163 0.25729 0.25812 Alpha virt. eigenvalues -- 0.26415 0.26715 0.27584 0.28338 0.28730 Alpha virt. eigenvalues -- 0.29354 0.30005 0.30745 0.31099 0.31607 Alpha virt. eigenvalues -- 0.31956 0.33499 0.35058 0.35478 0.36136 Alpha virt. eigenvalues -- 0.37172 0.37258 0.37497 0.38737 0.39663 Alpha virt. eigenvalues -- 0.40388 0.41792 0.43677 0.45310 0.46099 Alpha virt. eigenvalues -- 0.47152 0.47226 0.49510 0.50123 0.50803 Alpha virt. eigenvalues -- 0.51907 0.53277 0.53829 0.56504 0.56899 Alpha virt. eigenvalues -- 0.59986 0.61753 0.62927 0.65538 0.68807 Alpha virt. eigenvalues -- 0.69409 0.69926 0.73538 0.77385 0.78032 Alpha virt. eigenvalues -- 0.80379 0.80963 0.82199 0.83617 0.83703 Alpha virt. eigenvalues -- 0.85173 0.85959 0.88679 0.90365 0.94620 Alpha virt. eigenvalues -- 0.95429 0.96017 0.98542 0.98878 1.00142 Alpha virt. eigenvalues -- 1.02879 1.05495 1.05960 1.06620 1.07972 Alpha virt. eigenvalues -- 1.09202 1.09726 1.10689 1.13113 1.14614 Alpha virt. eigenvalues -- 1.15472 1.16784 1.17034 1.18071 1.19540 Alpha virt. eigenvalues -- 1.20620 1.21967 1.22552 1.25460 1.26192 Alpha virt. eigenvalues -- 1.27937 1.31162 1.31401 1.32143 1.32378 Alpha virt. eigenvalues -- 1.35610 1.37330 1.43622 1.43767 1.44877 Alpha virt. eigenvalues -- 1.46761 1.50664 1.53161 1.56663 1.60787 Alpha virt. eigenvalues -- 1.69277 1.69525 1.77135 1.78434 1.84244 Alpha virt. eigenvalues -- 1.85190 1.89551 1.90855 1.93461 1.98679 Alpha virt. eigenvalues -- 2.00108 2.01371 2.02903 2.07415 2.10398 Alpha virt. eigenvalues -- 2.13792 2.15094 2.16421 2.19684 2.22451 Alpha virt. eigenvalues -- 2.23615 2.26427 2.27790 2.29651 2.30473 Alpha virt. eigenvalues -- 2.32244 2.33708 2.37249 2.38100 2.41764 Alpha virt. eigenvalues -- 2.42241 2.43445 2.47597 2.48479 2.49799 Alpha virt. eigenvalues -- 2.50306 2.54008 2.55979 2.56971 2.57673 Alpha virt. eigenvalues -- 2.62059 2.63127 2.64467 2.67805 2.69230 Alpha virt. eigenvalues -- 2.70539 2.71510 2.74646 2.80175 2.80414 Alpha virt. eigenvalues -- 2.81016 2.82438 2.82475 2.85101 2.88339 Alpha virt. eigenvalues -- 2.88549 2.90594 2.92156 2.92567 2.94430 Alpha virt. eigenvalues -- 2.94451 2.98489 3.00837 3.01551 3.05044 Alpha virt. eigenvalues -- 3.07244 3.08588 3.09627 3.13188 3.14316 Alpha virt. eigenvalues -- 3.14940 3.19309 3.19823 3.22291 3.25453 Alpha virt. eigenvalues -- 3.26096 3.28292 3.31319 3.31593 3.33954 Alpha virt. eigenvalues -- 3.35929 3.38868 3.39558 3.39904 3.45890 Alpha virt. eigenvalues -- 3.46877 3.51417 3.52309 3.52961 3.54144 Alpha virt. eigenvalues -- 3.58338 3.63337 3.70021 3.73593 3.77769 Alpha virt. eigenvalues -- 3.78899 3.79421 3.85516 3.87095 3.89553 Alpha virt. eigenvalues -- 3.96261 3.96439 3.99910 4.03645 4.07560 Alpha virt. eigenvalues -- 4.11793 4.14978 4.16866 4.29008 4.29219 Alpha virt. eigenvalues -- 4.31261 4.37444 4.39434 4.46044 4.53114 Alpha virt. eigenvalues -- 4.70281 5.03597 5.07580 5.16528 5.34693 Alpha virt. eigenvalues -- 5.39261 5.40967 5.48832 5.57342 5.71016 Alpha virt. eigenvalues -- 5.73060 5.80220 5.80648 5.81019 5.82286 Alpha virt. eigenvalues -- 5.82561 5.85175 5.88936 5.91119 5.93635 Alpha virt. eigenvalues -- 5.93721 5.96933 6.00475 6.06835 6.11263 Alpha virt. eigenvalues -- 6.15466 6.16363 6.19348 6.22318 6.23179 Alpha virt. eigenvalues -- 6.24927 6.30940 6.34725 6.34802 6.36584 Alpha virt. eigenvalues -- 6.44421 6.48417 6.49866 6.53074 6.54583 Alpha virt. eigenvalues -- 6.58427 6.59683 6.61027 6.66193 6.71876 Alpha virt. eigenvalues -- 6.72174 6.77435 6.83404 6.85578 6.86087 Alpha virt. eigenvalues -- 6.91970 6.94062 6.97693 7.06396 7.06934 Alpha virt. eigenvalues -- 7.11705 7.14433 7.17131 7.22822 7.24294 Alpha virt. eigenvalues -- 7.24519 7.32411 7.36859 7.37171 7.44811 Alpha virt. eigenvalues -- 7.45723 7.47709 7.47936 7.50740 7.56423 Alpha virt. eigenvalues -- 7.57902 7.59908 7.60320 7.64941 7.73989 Alpha virt. eigenvalues -- 7.75034 7.76927 7.77324 7.78834 7.85319 Alpha virt. eigenvalues -- 7.91798 7.92255 7.94410 7.96756 8.00916 Alpha virt. eigenvalues -- 8.00959 8.02020 8.03330 8.05081 8.06805 Alpha virt. eigenvalues -- 8.07145 8.09568 8.13934 8.16698 8.19968 Alpha virt. eigenvalues -- 8.20381 8.23213 8.23974 8.27795 8.30414 Alpha virt. eigenvalues -- 8.32206 8.34250 8.38089 8.41471 8.42911 Alpha virt. eigenvalues -- 8.45365 8.46133 8.50855 8.52123 8.54785 Alpha virt. eigenvalues -- 8.55952 8.59291 8.61303 8.67063 8.70033 Alpha virt. eigenvalues -- 8.70669 8.76721 8.82919 8.84072 8.85937 Alpha virt. eigenvalues -- 8.86756 8.88112 8.89618 8.89796 8.93213 Alpha virt. eigenvalues -- 8.95826 8.96922 9.01090 9.08562 9.09530 Alpha virt. eigenvalues -- 9.14710 9.15924 9.36647 9.40178 9.43620 Alpha virt. eigenvalues -- 9.53246 9.66062 9.70569 9.71773 9.77079 Alpha virt. eigenvalues -- 9.78671 9.88981 9.89790 9.93632 9.95749 Alpha virt. eigenvalues -- 10.03292 10.07481 10.24945 10.39595 10.40607 Alpha virt. eigenvalues -- 10.47831 10.56298 10.65599 10.70945 10.92217 Alpha virt. eigenvalues -- 11.27467 11.39814 11.67690 11.77342 11.77634 Alpha virt. eigenvalues -- 11.91281 12.02388 12.15357 13.31080 14.64393 Alpha virt. eigenvalues -- 15.14991 24.72582 28.74031 29.02036 29.10942 Alpha virt. eigenvalues -- 29.16941 38.27966 84.14640 148.08783 197.59680 Alpha virt. eigenvalues -- 451.16305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604178 0.316281 0.353818 -0.005332 -0.000499 -0.000499 2 H 0.316281 0.493271 -0.008737 0.058672 -0.005541 -0.005541 3 H 0.353818 -0.008737 0.593882 0.006093 -0.000177 -0.000177 4 N -0.005332 0.058672 0.006093 6.653120 0.299794 0.299794 5 H -0.000499 -0.005541 -0.000177 0.299794 0.576760 0.006198 6 H -0.000499 -0.005541 -0.000177 0.299794 0.006198 0.576760 7 C 0.003547 -0.012846 -0.001029 0.271075 -0.041497 -0.041497 8 H 0.000281 0.002018 0.000023 -0.054393 0.002773 0.002773 9 H 0.001038 -0.000211 0.000070 -0.054329 -0.013976 -0.001225 10 H 0.001038 -0.000211 0.000070 -0.054329 -0.001225 -0.013976 7 8 9 10 1 S 0.003547 0.000281 0.001038 0.001038 2 H -0.012846 0.002018 -0.000211 -0.000211 3 H -0.001029 0.000023 0.000070 0.000070 4 N 0.271075 -0.054393 -0.054329 -0.054329 5 H -0.041497 0.002773 -0.013976 -0.001225 6 H -0.041497 0.002773 -0.001225 -0.013976 7 C 4.611541 0.395957 0.416114 0.416114 8 H 0.395957 0.646563 -0.017188 -0.017188 9 H 0.416114 -0.017188 0.633601 -0.013556 10 H 0.416114 -0.017188 -0.013556 0.633601 Mulliken charges: 1 1 S -0.273851 2 H 0.162844 3 H 0.056165 4 N -0.420164 5 H 0.177390 6 H 0.177390 7 C -0.017478 8 H 0.038379 9 H 0.049662 10 H 0.049662 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054842 4 N -0.065384 7 C 0.120226 APT charges: 1 1 S -0.270345 2 H 0.275670 3 H 0.036211 4 N -0.505204 5 H 0.123242 6 H 0.123242 7 C 0.297966 8 H -0.065630 9 H -0.007575 10 H -0.007575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041535 4 N -0.258721 7 C 0.217186 Electronic spatial extent (au): = 547.4246 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5593 Y= -1.6476 Z= -0.0000 Tot= 3.0437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4016 YY= -26.1255 ZZ= -29.5772 XY= 0.2638 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2998 YY= 1.5759 ZZ= -1.8757 XY= 0.2638 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4237 YYY= 5.7848 ZZZ= -0.0000 XYY= 2.8958 XXY= -5.7570 XXZ= 0.0000 XZZ= 6.7189 YZZ= -5.4214 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0772 YYYY= -421.2880 ZZZZ= -51.2092 XXXY= 115.8876 XXXZ= 0.0000 YYYX= 113.6248 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7002 XXZZ= -48.0520 YYZZ= -88.5363 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4321 N-N= 1.020481695620D+02 E-N=-1.377098104951D+03 KE= 4.941817727476D+02 Exact polarizability: 54.053 -5.366 58.979 -0.000 0.000 48.328 Approx polarizability: 73.961 -2.905 76.507 -0.000 -0.000 67.518 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000058478 -0.000009662 0.000000000 2 1 0.000016170 0.000036061 -0.000000000 3 1 -0.000044839 0.000013828 -0.000000000 4 7 -0.000035437 -0.000000354 -0.000000000 5 1 -0.000002327 0.000000295 -0.000000170 6 1 -0.000002327 0.000000295 0.000000170 7 6 0.000005701 -0.000030226 -0.000000000 8 1 0.000003756 -0.000000950 -0.000000000 9 1 0.000000413 -0.000004644 0.000000071 10 1 0.000000413 -0.000004644 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058478 RMS 0.000017840 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0421740186 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0380202478 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000074 0.000186 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857533 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44695002D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.61D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.08D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.93D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83209 -14.31897 -10.20173 -7.91461 -5.87748 Alpha occ. eigenvalues -- -5.87442 -5.86962 -0.89683 -0.71715 -0.67853 Alpha occ. eigenvalues -- -0.51280 -0.46353 -0.43179 -0.41166 -0.38709 Alpha occ. eigenvalues -- -0.34796 -0.26216 -0.24367 Alpha virt. eigenvalues -- -0.01354 0.01102 0.01250 0.03068 0.03133 Alpha virt. eigenvalues -- 0.04477 0.05571 0.06007 0.08117 0.08566 Alpha virt. eigenvalues -- 0.09864 0.09955 0.10670 0.11829 0.13131 Alpha virt. eigenvalues -- 0.14246 0.14759 0.14979 0.16168 0.17412 Alpha virt. eigenvalues -- 0.18789 0.19291 0.19667 0.20502 0.20923 Alpha virt. eigenvalues -- 0.21667 0.22712 0.24155 0.25728 0.25828 Alpha virt. eigenvalues -- 0.26390 0.26735 0.27601 0.28362 0.28719 Alpha virt. eigenvalues -- 0.29366 0.30007 0.30731 0.31106 0.31607 Alpha virt. eigenvalues -- 0.31959 0.33513 0.35124 0.35487 0.36134 Alpha virt. eigenvalues -- 0.37213 0.37269 0.37499 0.38729 0.39671 Alpha virt. eigenvalues -- 0.40404 0.41732 0.43689 0.45294 0.46064 Alpha virt. eigenvalues -- 0.47143 0.47202 0.49496 0.50125 0.50780 Alpha virt. eigenvalues -- 0.51846 0.53176 0.53834 0.56494 0.56923 Alpha virt. eigenvalues -- 0.59903 0.61723 0.62948 0.65540 0.68815 Alpha virt. eigenvalues -- 0.69473 0.69820 0.73471 0.77439 0.78028 Alpha virt. eigenvalues -- 0.80343 0.80973 0.82233 0.83653 0.83760 Alpha virt. eigenvalues -- 0.85167 0.85956 0.88713 0.90419 0.94576 Alpha virt. eigenvalues -- 0.95404 0.95980 0.98598 0.98854 1.00154 Alpha virt. eigenvalues -- 1.02851 1.05393 1.06082 1.06635 1.07948 Alpha virt. eigenvalues -- 1.09241 1.09720 1.10667 1.13128 1.14491 Alpha virt. eigenvalues -- 1.15409 1.16701 1.17064 1.18035 1.19520 Alpha virt. eigenvalues -- 1.20662 1.21990 1.22576 1.25321 1.26214 Alpha virt. eigenvalues -- 1.27875 1.31225 1.31465 1.32190 1.32357 Alpha virt. eigenvalues -- 1.35569 1.37241 1.43636 1.43782 1.44809 Alpha virt. eigenvalues -- 1.46649 1.50511 1.53225 1.56536 1.60821 Alpha virt. eigenvalues -- 1.69306 1.69379 1.77133 1.78498 1.84171 Alpha virt. eigenvalues -- 1.85188 1.89663 1.90971 1.93391 1.98736 Alpha virt. eigenvalues -- 2.00197 2.01357 2.02819 2.07499 2.10262 Alpha virt. eigenvalues -- 2.13802 2.14852 2.16422 2.19617 2.22451 Alpha virt. eigenvalues -- 2.23568 2.26392 2.27811 2.29714 2.30493 Alpha virt. eigenvalues -- 2.32241 2.33712 2.37238 2.37991 2.41701 Alpha virt. eigenvalues -- 2.42366 2.43341 2.47623 2.48383 2.49846 Alpha virt. eigenvalues -- 2.50294 2.54013 2.56069 2.56950 2.57630 Alpha virt. eigenvalues -- 2.62027 2.62954 2.64293 2.68256 2.69111 Alpha virt. eigenvalues -- 2.70540 2.71420 2.74622 2.80136 2.80405 Alpha virt. eigenvalues -- 2.80852 2.82438 2.82515 2.85006 2.88361 Alpha virt. eigenvalues -- 2.88535 2.90556 2.92103 2.92598 2.94405 Alpha virt. eigenvalues -- 2.94426 2.98391 3.00905 3.01474 3.05117 Alpha virt. eigenvalues -- 3.07216 3.08601 3.09646 3.13287 3.14260 Alpha virt. eigenvalues -- 3.14932 3.19198 3.19929 3.22332 3.25480 Alpha virt. eigenvalues -- 3.25892 3.28243 3.31383 3.31563 3.33801 Alpha virt. eigenvalues -- 3.35925 3.38950 3.39378 3.40007 3.45753 Alpha virt. eigenvalues -- 3.46721 3.51316 3.52325 3.52909 3.54063 Alpha virt. eigenvalues -- 3.58237 3.63405 3.69864 3.73574 3.77811 Alpha virt. eigenvalues -- 3.78949 3.79450 3.85478 3.87089 3.89533 Alpha virt. eigenvalues -- 3.96195 3.96494 3.99913 4.03608 4.07518 Alpha virt. eigenvalues -- 4.11804 4.14768 4.16740 4.28972 4.29169 Alpha virt. eigenvalues -- 4.31467 4.37396 4.39320 4.45872 4.53083 Alpha virt. eigenvalues -- 4.70394 5.03287 5.07556 5.16538 5.34654 Alpha virt. eigenvalues -- 5.39255 5.40975 5.48880 5.57351 5.70993 Alpha virt. eigenvalues -- 5.73115 5.80222 5.80640 5.81001 5.82298 Alpha virt. eigenvalues -- 5.82522 5.85137 5.88949 5.91178 5.93638 Alpha virt. eigenvalues -- 5.93702 5.96941 6.00476 6.06830 6.11247 Alpha virt. eigenvalues -- 6.15537 6.16390 6.19348 6.22117 6.23364 Alpha virt. eigenvalues -- 6.24944 6.30953 6.34738 6.34842 6.36554 Alpha virt. eigenvalues -- 6.44413 6.48442 6.49733 6.53130 6.54567 Alpha virt. eigenvalues -- 6.58472 6.59706 6.61014 6.66109 6.71551 Alpha virt. eigenvalues -- 6.72212 6.77433 6.83437 6.85510 6.86099 Alpha virt. eigenvalues -- 6.91978 6.94008 6.97646 7.06354 7.06586 Alpha virt. eigenvalues -- 7.11673 7.14461 7.17116 7.22754 7.24281 Alpha virt. eigenvalues -- 7.24475 7.32207 7.36804 7.37176 7.44737 Alpha virt. eigenvalues -- 7.45745 7.47718 7.47941 7.50731 7.56269 Alpha virt. eigenvalues -- 7.57915 7.59854 7.60302 7.64950 7.74011 Alpha virt. eigenvalues -- 7.75087 7.76944 7.77361 7.78805 7.85402 Alpha virt. eigenvalues -- 7.91593 7.92221 7.94348 7.96734 8.00930 Alpha virt. eigenvalues -- 8.01124 8.01947 8.03362 8.05026 8.06602 Alpha virt. eigenvalues -- 8.07259 8.09579 8.13924 8.16716 8.19911 Alpha virt. eigenvalues -- 8.20357 8.23243 8.23992 8.27764 8.30417 Alpha virt. eigenvalues -- 8.32206 8.34243 8.38363 8.41321 8.42942 Alpha virt. eigenvalues -- 8.45359 8.46121 8.50850 8.52125 8.54760 Alpha virt. eigenvalues -- 8.55852 8.59377 8.61272 8.67216 8.69941 Alpha virt. eigenvalues -- 8.70550 8.76734 8.82916 8.84045 8.85908 Alpha virt. eigenvalues -- 8.86732 8.88105 8.89520 8.89770 8.93093 Alpha virt. eigenvalues -- 8.95744 8.96889 9.01108 9.08604 9.09331 Alpha virt. eigenvalues -- 9.14732 9.15771 9.36649 9.40356 9.43627 Alpha virt. eigenvalues -- 9.53063 9.65938 9.70591 9.71714 9.76835 Alpha virt. eigenvalues -- 9.78692 9.88965 9.89783 9.93616 9.95728 Alpha virt. eigenvalues -- 10.03302 10.07470 10.24937 10.39703 10.40567 Alpha virt. eigenvalues -- 10.47843 10.56284 10.65599 10.70927 10.92209 Alpha virt. eigenvalues -- 11.27462 11.39713 11.67693 11.77336 11.77607 Alpha virt. eigenvalues -- 11.91249 12.02391 12.15204 13.31039 14.64362 Alpha virt. eigenvalues -- 15.14899 24.72428 28.74025 29.02042 29.10809 Alpha virt. eigenvalues -- 29.17088 38.27941 84.14495 148.08791 197.59646 Alpha virt. eigenvalues -- 451.16066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603468 0.316490 0.353905 -0.004774 -0.000633 -0.000633 2 H 0.316490 0.493447 -0.008847 0.057597 -0.005604 -0.005604 3 H 0.353905 -0.008847 0.593967 0.006026 -0.000165 -0.000165 4 N -0.004774 0.057597 0.006026 6.651136 0.300555 0.300555 5 H -0.000633 -0.005604 -0.000165 0.300555 0.576821 0.005995 6 H -0.000633 -0.005604 -0.000165 0.300555 0.005995 0.576821 7 C 0.003472 -0.012159 -0.001013 0.272367 -0.041586 -0.041586 8 H 0.000279 0.001976 0.000024 -0.054454 0.002535 0.002535 9 H 0.001039 -0.000126 0.000075 -0.054164 -0.013983 -0.001261 10 H 0.001039 -0.000126 0.000075 -0.054164 -0.001261 -0.013983 7 8 9 10 1 S 0.003472 0.000279 0.001039 0.001039 2 H -0.012159 0.001976 -0.000126 -0.000126 3 H -0.001013 0.000024 0.000075 0.000075 4 N 0.272367 -0.054454 -0.054164 -0.054164 5 H -0.041586 0.002535 -0.013983 -0.001261 6 H -0.041586 0.002535 -0.001261 -0.013983 7 C 4.610513 0.395860 0.415807 0.415807 8 H 0.395860 0.646977 -0.017010 -0.017010 9 H 0.415807 -0.017010 0.633388 -0.013666 10 H 0.415807 -0.017010 -0.013666 0.633388 Mulliken charges: 1 1 S -0.273652 2 H 0.162957 3 H 0.056116 4 N -0.420680 5 H 0.177326 6 H 0.177326 7 C -0.017483 8 H 0.038288 9 H 0.049901 10 H 0.049901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054579 4 N -0.066028 7 C 0.120607 APT charges: 1 1 S -0.270141 2 H 0.275334 3 H 0.036120 4 N -0.504525 5 H 0.123273 6 H 0.123273 7 C 0.297567 8 H -0.065693 9 H -0.007604 10 H -0.007604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041314 4 N -0.257979 7 C 0.216665 Electronic spatial extent (au): = 547.5890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5552 Y= -1.6371 Z= 0.0000 Tot= 3.0346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3979 YY= -26.0965 ZZ= -29.5782 XY= 0.2375 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2930 YY= 1.5943 ZZ= -1.8873 XY= 0.2375 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4061 YYY= 5.8613 ZZZ= 0.0000 XYY= 2.8109 XXY= -5.7173 XXZ= -0.0000 XZZ= 6.7158 YZZ= -5.4262 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9907 YYYY= -421.3565 ZZZZ= -51.2101 XXXY= 115.8655 XXXZ= -0.0000 YYYX= 113.4392 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.6396 XXZZ= -48.0418 YYZZ= -88.6004 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4490 N-N= 1.020380202478D+02 E-N=-1.377078533397D+03 KE= 4.941815889372D+02 Exact polarizability: 54.024 -5.365 59.002 0.000 0.000 48.332 Approx polarizability: 73.918 -2.929 76.534 0.000 0.000 67.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037448 0.000019952 -0.000000000 2 1 -0.000027621 -0.000027747 0.000000000 3 1 0.000035104 -0.000031846 -0.000000000 4 7 0.000036160 -0.000000081 0.000000000 5 1 0.000001973 -0.000000137 0.000000246 6 1 0.000001973 -0.000000137 -0.000000246 7 6 -0.000005492 0.000030062 0.000000000 8 1 -0.000003522 0.000000716 0.000000000 9 1 -0.000000563 0.000004609 0.000000045 10 1 -0.000000563 0.000004609 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037448 RMS 0.000016212 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 5 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472284991 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430723355 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000046 Rot= 1.000000 0.000008 -0.000050 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857497 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44698596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25823 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35481 0.36134 Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38734 0.39666 Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47139 0.47222 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53227 0.53832 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62936 0.65538 0.68808 Alpha virt. eigenvalues -- 0.69442 0.69876 0.73505 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80966 0.82216 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94597 Alpha virt. eigenvalues -- 0.95415 0.96000 0.98570 0.98865 1.00149 Alpha virt. eigenvalues -- 1.02864 1.05443 1.06021 1.06630 1.07960 Alpha virt. eigenvalues -- 1.09220 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15437 1.16749 1.17043 1.18054 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21974 1.22571 1.25389 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31190 1.31433 1.32168 1.32369 Alpha virt. eigenvalues -- 1.35591 1.37284 1.43600 1.43800 1.44844 Alpha virt. eigenvalues -- 1.46706 1.50572 1.53189 1.56602 1.60801 Alpha virt. eigenvalues -- 1.69294 1.69450 1.77131 1.78468 1.84204 Alpha virt. eigenvalues -- 1.85204 1.89602 1.90923 1.93426 1.98705 Alpha virt. eigenvalues -- 2.00154 2.01362 2.02865 2.07457 2.10331 Alpha virt. eigenvalues -- 2.13785 2.14984 2.16423 2.19651 2.22444 Alpha virt. eigenvalues -- 2.23594 2.26407 2.27799 2.29684 2.30482 Alpha virt. eigenvalues -- 2.32244 2.33713 2.37241 2.38046 2.41706 Alpha virt. eigenvalues -- 2.42330 2.43392 2.47608 2.48429 2.49828 Alpha virt. eigenvalues -- 2.50300 2.54012 2.56023 2.56959 2.57652 Alpha virt. eigenvalues -- 2.62043 2.63040 2.64381 2.68025 2.69177 Alpha virt. eigenvalues -- 2.70542 2.71464 2.74632 2.80156 2.80407 Alpha virt. eigenvalues -- 2.80933 2.82340 2.82596 2.85053 2.88341 Alpha virt. eigenvalues -- 2.88549 2.90577 2.92128 2.92584 2.94399 Alpha virt. eigenvalues -- 2.94459 2.98439 3.00868 3.01515 3.05078 Alpha virt. eigenvalues -- 3.07216 3.08604 3.09632 3.13248 3.14287 Alpha virt. eigenvalues -- 3.14938 3.19253 3.19875 3.22314 3.25442 Alpha virt. eigenvalues -- 3.26014 3.28269 3.31352 3.31580 3.33873 Alpha virt. eigenvalues -- 3.35929 3.38904 3.39450 3.39975 3.45817 Alpha virt. eigenvalues -- 3.46805 3.51367 3.52313 3.52937 3.54105 Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77789 Alpha virt. eigenvalues -- 3.78913 3.79442 3.85494 3.87092 3.89541 Alpha virt. eigenvalues -- 3.96212 3.96478 3.99913 4.03628 4.07543 Alpha virt. eigenvalues -- 4.11799 4.14853 4.16819 4.28982 4.29195 Alpha virt. eigenvalues -- 4.31366 4.37414 4.39380 4.45958 4.53099 Alpha virt. eigenvalues -- 4.70336 5.03442 5.07567 5.16532 5.34665 Alpha virt. eigenvalues -- 5.39263 5.40978 5.48856 5.57345 5.71005 Alpha virt. eigenvalues -- 5.73089 5.80219 5.80644 5.81010 5.82291 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91149 5.93637 Alpha virt. eigenvalues -- 5.93710 5.96938 6.00475 6.06830 6.11253 Alpha virt. eigenvalues -- 6.15502 6.16375 6.19347 6.22216 6.23273 Alpha virt. eigenvalues -- 6.24934 6.30943 6.34666 6.34880 6.36571 Alpha virt. eigenvalues -- 6.44417 6.48432 6.49803 6.53100 6.54576 Alpha virt. eigenvalues -- 6.58452 6.59694 6.61019 6.66157 6.71705 Alpha virt. eigenvalues -- 6.72195 6.77431 6.83418 6.85542 6.86094 Alpha virt. eigenvalues -- 6.91978 6.94034 6.97673 7.06366 7.06766 Alpha virt. eigenvalues -- 7.11687 7.14444 7.17123 7.22784 7.24286 Alpha virt. eigenvalues -- 7.24497 7.32305 7.36818 7.37186 7.44772 Alpha virt. eigenvalues -- 7.45731 7.47712 7.47937 7.50728 7.56341 Alpha virt. eigenvalues -- 7.57915 7.59850 7.60345 7.64950 7.73997 Alpha virt. eigenvalues -- 7.75058 7.76920 7.77355 7.78826 7.85362 Alpha virt. eigenvalues -- 7.91694 7.92238 7.94378 7.96745 8.00919 Alpha virt. eigenvalues -- 8.01046 8.01985 8.03351 8.05056 8.06699 Alpha virt. eigenvalues -- 8.07201 8.09570 8.13931 8.16710 8.19946 Alpha virt. eigenvalues -- 8.20367 8.23234 8.23976 8.27778 8.30412 Alpha virt. eigenvalues -- 8.32207 8.34246 8.38227 8.41395 8.42924 Alpha virt. eigenvalues -- 8.45358 8.46130 8.50849 8.52123 8.54774 Alpha virt. eigenvalues -- 8.55894 8.59341 8.61287 8.67137 8.69986 Alpha virt. eigenvalues -- 8.70610 8.76724 8.82912 8.84061 8.85919 Alpha virt. eigenvalues -- 8.86753 8.88106 8.89564 8.89782 8.93151 Alpha virt. eigenvalues -- 8.95779 8.96909 9.01103 9.08578 9.09432 Alpha virt. eigenvalues -- 9.14701 9.15856 9.36642 9.40267 9.43625 Alpha virt. eigenvalues -- 9.53154 9.65994 9.70578 9.71742 9.76945 Alpha virt. eigenvalues -- 9.78688 9.88969 9.89784 9.93623 9.95739 Alpha virt. eigenvalues -- 10.03294 10.07473 10.24935 10.39648 10.40592 Alpha virt. eigenvalues -- 10.47834 10.56286 10.65594 10.70947 10.92208 Alpha virt. eigenvalues -- 11.27454 11.39757 11.67684 11.77328 11.77614 Alpha virt. eigenvalues -- 11.91257 12.02384 12.15282 13.31055 14.64373 Alpha virt. eigenvalues -- 15.14927 24.72507 28.74029 29.02037 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27946 84.14570 148.08784 197.59654 Alpha virt. eigenvalues -- 451.16189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316380 0.353865 -0.005052 -0.000567 -0.000564 2 H 0.316380 0.493358 -0.008793 0.058136 -0.005591 -0.005556 3 H 0.353865 -0.008793 0.593927 0.006060 -0.000160 -0.000182 4 N -0.005052 0.058136 0.006060 6.652156 0.300181 0.300149 5 H -0.000567 -0.005591 -0.000160 0.300181 0.576329 0.006097 6 H -0.000564 -0.005556 -0.000182 0.300149 0.006097 0.577268 7 C 0.003509 -0.012500 -0.001021 0.271711 -0.041417 -0.041646 8 H 0.000280 0.001997 0.000023 -0.054424 0.002685 0.002624 9 H 0.001037 -0.000161 0.000071 -0.054299 -0.014004 -0.001278 10 H 0.001040 -0.000174 0.000074 -0.054200 -0.001207 -0.013953 7 8 9 10 1 S 0.003509 0.000280 0.001037 0.001040 2 H -0.012500 0.001997 -0.000161 -0.000174 3 H -0.001021 0.000023 0.000071 0.000074 4 N 0.271711 -0.054424 -0.054299 -0.054200 5 H -0.041417 0.002685 -0.014004 -0.001207 6 H -0.041646 0.002624 -0.001278 -0.013953 7 C 4.610981 0.395903 0.416428 0.415491 8 H 0.395903 0.646774 -0.017224 -0.016971 9 H 0.416428 -0.017224 0.633156 -0.013610 10 H 0.415491 -0.016971 -0.013610 0.633845 Mulliken charges: 1 1 S -0.273758 2 H 0.162903 3 H 0.056135 4 N -0.420418 5 H 0.177654 6 H 0.177042 7 C -0.017439 8 H 0.038333 9 H 0.049884 10 H 0.049664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054719 4 N -0.065722 7 C 0.120441 APT charges: 1 1 S -0.270246 2 H 0.275505 3 H 0.036168 4 N -0.504858 5 H 0.123168 6 H 0.123341 7 C 0.297766 8 H -0.065659 9 H -0.007733 10 H -0.007451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258349 7 C 0.216923 Electronic spatial extent (au): = 547.5068 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0053 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1109 ZZ= -29.5777 XY= 0.2506 XZ= 0.0023 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2506 XZ= 0.0023 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4151 YYY= 5.8233 ZZZ= -0.0213 XYY= 2.8536 XXY= -5.7374 XXZ= 0.0064 XZZ= 6.7172 YZZ= -5.4236 YYZ= -0.0031 XYZ= -0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0345 YYYY= -421.3210 ZZZZ= -51.2099 XXXY= 115.8763 XXXZ= 0.1142 YYYX= 113.5318 YYYZ= -0.0585 ZZZX= -0.0157 ZZZY= 0.0124 XXYY= -118.6698 XXZZ= -48.0472 YYZZ= -88.5683 XXYZ= -0.0907 YYXZ= 0.0733 ZZXY= 41.4406 N-N= 1.020430723355D+02 E-N=-1.377088271430D+03 KE= 4.941816574109D+02 Exact polarizability: 54.039 -5.366 58.991 -0.013 0.003 48.330 Approx polarizability: 73.940 -2.917 76.520 0.001 -0.013 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002229 -0.000001830 0.000016233 2 1 -0.000002350 0.000001580 -0.000026081 3 1 0.000000165 0.000000196 0.000000967 4 7 0.000013910 0.000000309 -0.000026377 5 1 -0.000031412 0.000018885 0.000005445 6 1 0.000018777 -0.000018382 0.000026760 7 6 -0.000002814 -0.000001364 -0.000001431 8 1 -0.000001206 0.000001895 -0.000018071 9 1 0.000016787 -0.000009175 0.000008985 10 1 -0.000014086 0.000007885 0.000013568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031412 RMS 0.000013982 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472285010 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430723375 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000046 Rot= 1.000000 -0.000008 0.000050 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361857497 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44698596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25823 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35481 0.36134 Alpha virt. eigenvalues -- 0.37194 0.37264 0.37496 0.38734 0.39666 Alpha virt. eigenvalues -- 0.40397 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47139 0.47222 0.49503 0.50124 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53227 0.53832 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62936 0.65538 0.68808 Alpha virt. eigenvalues -- 0.69442 0.69876 0.73505 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80966 0.82216 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88697 0.90391 0.94597 Alpha virt. eigenvalues -- 0.95415 0.96000 0.98570 0.98865 1.00149 Alpha virt. eigenvalues -- 1.02864 1.05443 1.06021 1.06630 1.07960 Alpha virt. eigenvalues -- 1.09220 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15437 1.16749 1.17043 1.18054 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21974 1.22571 1.25389 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31190 1.31433 1.32168 1.32369 Alpha virt. eigenvalues -- 1.35591 1.37284 1.43600 1.43800 1.44844 Alpha virt. eigenvalues -- 1.46706 1.50572 1.53189 1.56602 1.60801 Alpha virt. eigenvalues -- 1.69294 1.69450 1.77131 1.78468 1.84204 Alpha virt. eigenvalues -- 1.85204 1.89602 1.90923 1.93426 1.98705 Alpha virt. eigenvalues -- 2.00154 2.01362 2.02865 2.07457 2.10331 Alpha virt. eigenvalues -- 2.13785 2.14984 2.16423 2.19651 2.22444 Alpha virt. eigenvalues -- 2.23594 2.26407 2.27799 2.29684 2.30482 Alpha virt. eigenvalues -- 2.32244 2.33713 2.37241 2.38046 2.41706 Alpha virt. eigenvalues -- 2.42330 2.43392 2.47608 2.48429 2.49828 Alpha virt. eigenvalues -- 2.50300 2.54012 2.56023 2.56959 2.57652 Alpha virt. eigenvalues -- 2.62043 2.63040 2.64381 2.68025 2.69177 Alpha virt. eigenvalues -- 2.70542 2.71464 2.74632 2.80156 2.80407 Alpha virt. eigenvalues -- 2.80933 2.82340 2.82596 2.85053 2.88341 Alpha virt. eigenvalues -- 2.88549 2.90577 2.92128 2.92584 2.94399 Alpha virt. eigenvalues -- 2.94459 2.98439 3.00868 3.01515 3.05078 Alpha virt. eigenvalues -- 3.07216 3.08604 3.09632 3.13248 3.14287 Alpha virt. eigenvalues -- 3.14938 3.19253 3.19875 3.22314 3.25442 Alpha virt. eigenvalues -- 3.26014 3.28269 3.31352 3.31580 3.33873 Alpha virt. eigenvalues -- 3.35929 3.38904 3.39450 3.39975 3.45817 Alpha virt. eigenvalues -- 3.46805 3.51367 3.52313 3.52937 3.54105 Alpha virt. eigenvalues -- 3.58288 3.63372 3.69942 3.73583 3.77789 Alpha virt. eigenvalues -- 3.78913 3.79442 3.85494 3.87092 3.89541 Alpha virt. eigenvalues -- 3.96212 3.96478 3.99913 4.03628 4.07543 Alpha virt. eigenvalues -- 4.11799 4.14853 4.16819 4.28982 4.29195 Alpha virt. eigenvalues -- 4.31366 4.37414 4.39380 4.45958 4.53099 Alpha virt. eigenvalues -- 4.70336 5.03442 5.07567 5.16532 5.34665 Alpha virt. eigenvalues -- 5.39263 5.40978 5.48856 5.57345 5.71005 Alpha virt. eigenvalues -- 5.73089 5.80219 5.80644 5.81010 5.82291 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91149 5.93637 Alpha virt. eigenvalues -- 5.93710 5.96938 6.00475 6.06830 6.11253 Alpha virt. eigenvalues -- 6.15502 6.16375 6.19347 6.22216 6.23273 Alpha virt. eigenvalues -- 6.24934 6.30943 6.34666 6.34880 6.36571 Alpha virt. eigenvalues -- 6.44417 6.48432 6.49803 6.53100 6.54576 Alpha virt. eigenvalues -- 6.58452 6.59694 6.61019 6.66157 6.71705 Alpha virt. eigenvalues -- 6.72195 6.77431 6.83418 6.85542 6.86094 Alpha virt. eigenvalues -- 6.91978 6.94034 6.97673 7.06366 7.06766 Alpha virt. eigenvalues -- 7.11687 7.14444 7.17123 7.22784 7.24286 Alpha virt. eigenvalues -- 7.24497 7.32305 7.36818 7.37186 7.44772 Alpha virt. eigenvalues -- 7.45731 7.47712 7.47937 7.50728 7.56341 Alpha virt. eigenvalues -- 7.57915 7.59850 7.60345 7.64950 7.73997 Alpha virt. eigenvalues -- 7.75058 7.76920 7.77355 7.78826 7.85362 Alpha virt. eigenvalues -- 7.91694 7.92238 7.94378 7.96745 8.00919 Alpha virt. eigenvalues -- 8.01046 8.01985 8.03351 8.05056 8.06699 Alpha virt. eigenvalues -- 8.07201 8.09570 8.13931 8.16710 8.19946 Alpha virt. eigenvalues -- 8.20367 8.23234 8.23976 8.27778 8.30412 Alpha virt. eigenvalues -- 8.32207 8.34246 8.38227 8.41395 8.42924 Alpha virt. eigenvalues -- 8.45358 8.46130 8.50849 8.52123 8.54774 Alpha virt. eigenvalues -- 8.55894 8.59341 8.61287 8.67137 8.69986 Alpha virt. eigenvalues -- 8.70610 8.76724 8.82912 8.84061 8.85919 Alpha virt. eigenvalues -- 8.86753 8.88106 8.89564 8.89782 8.93151 Alpha virt. eigenvalues -- 8.95779 8.96909 9.01103 9.08578 9.09432 Alpha virt. eigenvalues -- 9.14701 9.15856 9.36642 9.40267 9.43625 Alpha virt. eigenvalues -- 9.53154 9.65994 9.70578 9.71742 9.76945 Alpha virt. eigenvalues -- 9.78688 9.88969 9.89784 9.93623 9.95739 Alpha virt. eigenvalues -- 10.03294 10.07473 10.24935 10.39648 10.40592 Alpha virt. eigenvalues -- 10.47834 10.56286 10.65594 10.70947 10.92208 Alpha virt. eigenvalues -- 11.27454 11.39757 11.67684 11.77328 11.77614 Alpha virt. eigenvalues -- 11.91257 12.02384 12.15282 13.31055 14.64373 Alpha virt. eigenvalues -- 15.14927 24.72507 28.74029 29.02037 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27946 84.14570 148.08784 197.59654 Alpha virt. eigenvalues -- 451.16189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603829 0.316380 0.353865 -0.005052 -0.000564 -0.000567 2 H 0.316380 0.493358 -0.008793 0.058136 -0.005556 -0.005591 3 H 0.353865 -0.008793 0.593927 0.006060 -0.000182 -0.000160 4 N -0.005052 0.058136 0.006060 6.652156 0.300149 0.300181 5 H -0.000564 -0.005556 -0.000182 0.300149 0.577268 0.006097 6 H -0.000567 -0.005591 -0.000160 0.300181 0.006097 0.576329 7 C 0.003509 -0.012500 -0.001021 0.271711 -0.041646 -0.041417 8 H 0.000280 0.001997 0.000023 -0.054424 0.002624 0.002685 9 H 0.001040 -0.000174 0.000074 -0.054200 -0.013953 -0.001207 10 H 0.001037 -0.000161 0.000071 -0.054299 -0.001278 -0.014004 7 8 9 10 1 S 0.003509 0.000280 0.001040 0.001037 2 H -0.012500 0.001997 -0.000174 -0.000161 3 H -0.001021 0.000023 0.000074 0.000071 4 N 0.271711 -0.054424 -0.054200 -0.054299 5 H -0.041646 0.002624 -0.013953 -0.001278 6 H -0.041417 0.002685 -0.001207 -0.014004 7 C 4.610981 0.395903 0.415491 0.416428 8 H 0.395903 0.646774 -0.016971 -0.017224 9 H 0.415491 -0.016971 0.633845 -0.013610 10 H 0.416428 -0.017224 -0.013610 0.633156 Mulliken charges: 1 1 S -0.273758 2 H 0.162903 3 H 0.056135 4 N -0.420418 5 H 0.177042 6 H 0.177654 7 C -0.017439 8 H 0.038333 9 H 0.049664 10 H 0.049884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054719 4 N -0.065722 7 C 0.120441 APT charges: 1 1 S -0.270246 2 H 0.275505 3 H 0.036168 4 N -0.504858 5 H 0.123341 6 H 0.123168 7 C 0.297766 8 H -0.065659 9 H -0.007451 10 H -0.007733 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258349 7 C 0.216923 Electronic spatial extent (au): = 547.5068 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0053 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1109 ZZ= -29.5777 XY= 0.2506 XZ= -0.0023 YZ= 0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2506 XZ= -0.0023 YZ= 0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4151 YYY= 5.8233 ZZZ= 0.0213 XYY= 2.8536 XXY= -5.7374 XXZ= -0.0064 XZZ= 6.7172 YZZ= -5.4236 YYZ= 0.0031 XYZ= 0.0074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0345 YYYY= -421.3210 ZZZZ= -51.2099 XXXY= 115.8763 XXXZ= -0.1142 YYYX= 113.5318 YYYZ= 0.0585 ZZZX= 0.0157 ZZZY= -0.0124 XXYY= -118.6698 XXZZ= -48.0472 YYZZ= -88.5683 XXYZ= 0.0907 YYXZ= -0.0733 ZZXY= 41.4406 N-N= 1.020430723375D+02 E-N=-1.377088271434D+03 KE= 4.941816574109D+02 Exact polarizability: 54.039 -5.366 58.991 0.013 -0.003 48.330 Approx polarizability: 73.940 -2.917 76.520 -0.001 0.013 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002229 -0.000001830 -0.000016233 2 1 -0.000002350 0.000001580 0.000026081 3 1 0.000000165 0.000000196 -0.000000967 4 7 0.000013910 0.000000309 0.000026377 5 1 0.000018777 -0.000018382 -0.000026760 6 1 -0.000031412 0.000018885 -0.000005445 7 6 -0.000002814 -0.000001364 0.000001431 8 1 -0.000001206 0.000001895 0.000018071 9 1 -0.000014086 0.000007885 -0.000013568 10 1 0.000016787 -0.000009175 -0.000008985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031412 RMS 0.000013982 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 6 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472194385 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430632593 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000299 Rot= 1.000000 -0.000035 0.000065 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361856326 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44943306D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09858 0.09957 0.10671 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31957 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37192 0.37265 0.37497 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41764 0.43683 0.45303 0.46083 Alpha virt. eigenvalues -- 0.47142 0.47217 0.49504 0.50123 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53223 0.53833 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59941 0.61736 0.62938 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69441 0.69873 0.73496 0.77417 0.78030 Alpha virt. eigenvalues -- 0.80361 0.80964 0.82217 0.83635 0.83735 Alpha virt. eigenvalues -- 0.85171 0.85957 0.88697 0.90392 0.94599 Alpha virt. eigenvalues -- 0.95416 0.95997 0.98565 0.98869 1.00150 Alpha virt. eigenvalues -- 1.02865 1.05443 1.06012 1.06628 1.07959 Alpha virt. eigenvalues -- 1.09215 1.09731 1.10680 1.13125 1.14552 Alpha virt. eigenvalues -- 1.15439 1.16742 1.17045 1.18055 1.19530 Alpha virt. eigenvalues -- 1.20642 1.21978 1.22565 1.25392 1.26202 Alpha virt. eigenvalues -- 1.27906 1.31192 1.31432 1.32168 1.32371 Alpha virt. eigenvalues -- 1.35589 1.37286 1.43615 1.43788 1.44845 Alpha virt. eigenvalues -- 1.46703 1.50581 1.53187 1.56603 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69450 1.77133 1.78465 1.84196 Alpha virt. eigenvalues -- 1.85201 1.89609 1.90914 1.93422 1.98706 Alpha virt. eigenvalues -- 2.00150 2.01366 2.02858 2.07456 2.10330 Alpha virt. eigenvalues -- 2.13794 2.14979 2.16424 2.19650 2.22449 Alpha virt. eigenvalues -- 2.23592 2.26408 2.27801 2.29683 2.30480 Alpha virt. eigenvalues -- 2.32241 2.33714 2.37241 2.38046 2.41671 Alpha virt. eigenvalues -- 2.42353 2.43399 2.47613 2.48430 2.49820 Alpha virt. eigenvalues -- 2.50301 2.54012 2.56021 2.56955 2.57658 Alpha virt. eigenvalues -- 2.62041 2.63039 2.64387 2.68035 2.69171 Alpha virt. eigenvalues -- 2.70541 2.71465 2.74632 2.80153 2.80404 Alpha virt. eigenvalues -- 2.80938 2.82434 2.82498 2.85057 2.88310 Alpha virt. eigenvalues -- 2.88569 2.90581 2.92131 2.92585 2.94419 Alpha virt. eigenvalues -- 2.94439 2.98439 3.00867 3.01514 3.05078 Alpha virt. eigenvalues -- 3.07228 3.08597 3.09635 3.13236 3.14289 Alpha virt. eigenvalues -- 3.14939 3.19253 3.19878 3.22312 3.25446 Alpha virt. eigenvalues -- 3.26018 3.28271 3.31351 3.31581 3.33876 Alpha virt. eigenvalues -- 3.35927 3.38895 3.39479 3.39955 3.45820 Alpha virt. eigenvalues -- 3.46798 3.51369 3.52318 3.52935 3.54103 Alpha virt. eigenvalues -- 3.58284 3.63371 3.69941 3.73583 3.77787 Alpha virt. eigenvalues -- 3.78922 3.79437 3.85495 3.87092 3.89541 Alpha virt. eigenvalues -- 3.96227 3.96462 3.99913 4.03601 4.07552 Alpha virt. eigenvalues -- 4.11809 4.14877 4.16803 4.28975 4.29199 Alpha virt. eigenvalues -- 4.31371 4.37416 4.39378 4.45958 4.53096 Alpha virt. eigenvalues -- 4.70335 5.03440 5.07567 5.16533 5.34671 Alpha virt. eigenvalues -- 5.39258 5.40973 5.48856 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73087 5.80222 5.80641 5.81012 5.82291 Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93637 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06831 6.11255 Alpha virt. eigenvalues -- 6.15500 6.16376 6.19347 6.22215 6.23273 Alpha virt. eigenvalues -- 6.24935 6.30945 6.34714 6.34836 6.36568 Alpha virt. eigenvalues -- 6.44417 6.48432 6.49801 6.53106 6.54575 Alpha virt. eigenvalues -- 6.58447 6.59693 6.61020 6.66156 6.71706 Alpha virt. eigenvalues -- 6.72195 6.77432 6.83419 6.85544 6.86094 Alpha virt. eigenvalues -- 6.91978 6.94031 6.97670 7.06373 7.06761 Alpha virt. eigenvalues -- 7.11688 7.14446 7.17125 7.22785 7.24286 Alpha virt. eigenvalues -- 7.24500 7.32306 7.36826 7.37177 7.44773 Alpha virt. eigenvalues -- 7.45731 7.47710 7.47943 7.50733 7.56341 Alpha virt. eigenvalues -- 7.57910 7.59881 7.60320 7.64946 7.73998 Alpha virt. eigenvalues -- 7.75061 7.76937 7.77343 7.78820 7.85358 Alpha virt. eigenvalues -- 7.91690 7.92242 7.94380 7.96746 8.00914 Alpha virt. eigenvalues -- 8.01030 8.01993 8.03349 8.05045 8.06704 Alpha virt. eigenvalues -- 8.07220 8.09573 8.13924 8.16709 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23228 8.23974 8.27780 8.30414 Alpha virt. eigenvalues -- 8.32209 8.34247 8.38226 8.41394 8.42929 Alpha virt. eigenvalues -- 8.45363 8.46127 8.50859 8.52125 8.54771 Alpha virt. eigenvalues -- 8.55895 8.59331 8.61296 8.67140 8.69986 Alpha virt. eigenvalues -- 8.70611 8.76729 8.82916 8.84061 8.85917 Alpha virt. eigenvalues -- 8.86749 8.88105 8.89564 8.89787 8.93153 Alpha virt. eigenvalues -- 8.95778 8.96909 9.01100 9.08583 9.09429 Alpha virt. eigenvalues -- 9.14710 9.15852 9.36645 9.40261 9.43626 Alpha virt. eigenvalues -- 9.53152 9.65997 9.70577 9.71743 9.76947 Alpha virt. eigenvalues -- 9.78694 9.88974 9.89786 9.93624 9.95739 Alpha virt. eigenvalues -- 10.03296 10.07475 10.24940 10.39649 10.40582 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65598 10.70940 10.92210 Alpha virt. eigenvalues -- 11.27462 11.39759 11.67689 11.77337 11.77617 Alpha virt. eigenvalues -- 11.91263 12.02390 12.15280 13.31058 14.64376 Alpha virt. eigenvalues -- 15.14939 24.72503 28.74029 29.02039 29.10875 Alpha virt. eigenvalues -- 29.17014 38.27949 84.14566 148.08787 197.59657 Alpha virt. eigenvalues -- 451.16182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603822 0.316401 0.353856 -0.005052 -0.000627 -0.000507 2 H 0.316401 0.493354 -0.008780 0.058098 -0.005750 -0.005396 3 H 0.353856 -0.008780 0.593920 0.006059 -0.000177 -0.000165 4 N -0.005052 0.058098 0.006059 6.652152 0.299436 0.300923 5 H -0.000627 -0.005750 -0.000177 0.299436 0.578465 0.006093 6 H -0.000507 -0.005396 -0.000165 0.300923 0.006093 0.575135 7 C 0.003507 -0.012487 -0.001020 0.271735 -0.041521 -0.041566 8 H 0.000280 0.001996 0.000024 -0.054424 0.002284 0.003020 9 H 0.001039 -0.000148 0.000072 -0.054266 -0.013977 -0.001325 10 H 0.001037 -0.000185 0.000074 -0.054222 -0.001163 -0.013982 7 8 9 10 1 S 0.003507 0.000280 0.001039 0.001037 2 H -0.012487 0.001996 -0.000148 -0.000185 3 H -0.001020 0.000024 0.000072 0.000074 4 N 0.271735 -0.054424 -0.054266 -0.054222 5 H -0.041521 0.002284 -0.013977 -0.001163 6 H -0.041566 0.003020 -0.001325 -0.013982 7 C 4.610993 0.395905 0.415609 0.416302 8 H 0.395905 0.646774 -0.016966 -0.017228 9 H 0.415609 -0.016966 0.634134 -0.013613 10 H 0.416302 -0.017228 -0.013613 0.632851 Mulliken charges: 1 1 S -0.273756 2 H 0.162897 3 H 0.056137 4 N -0.420438 5 H 0.176938 6 H 0.177771 7 C -0.017456 8 H 0.038335 9 H 0.049443 10 H 0.050129 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054722 4 N -0.065729 7 C 0.120451 APT charges: 1 1 S -0.270237 2 H 0.275493 3 H 0.036167 4 N -0.504859 5 H 0.123431 6 H 0.123082 7 C 0.297766 8 H -0.065662 9 H -0.007579 10 H -0.007602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041423 4 N -0.258346 7 C 0.216923 Electronic spatial extent (au): = 547.5068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0062 Tot= 3.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5775 XY= 0.2507 XZ= 0.0146 YZ= -0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2962 YY= 1.5852 ZZ= -1.8814 XY= 0.2507 XZ= 0.0146 YZ= -0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4152 YYY= 5.8232 ZZZ= -0.0116 XYY= 2.8535 XXY= -5.7374 XXZ= -0.0519 XZZ= 6.7172 YZZ= -5.4235 YYZ= -0.0484 XYZ= 0.0472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0351 YYYY= -421.3220 ZZZZ= -51.2098 XXXY= 115.8772 XXXZ= 0.0252 YYYX= 113.5327 YYYZ= -0.0978 ZZZX= 0.0317 ZZZY= -0.0316 XXYY= -118.6706 XXZZ= -48.0469 YYZZ= -88.5680 XXYZ= -0.0374 YYXZ= 0.0606 ZZXY= 41.4404 N-N= 1.020430632593D+02 E-N=-1.377088265043D+03 KE= 4.941816775640D+02 Exact polarizability: 54.039 -5.366 58.991 -0.013 0.013 48.330 Approx polarizability: 73.940 -2.917 76.520 0.011 -0.003 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011229 -0.000007690 0.000075915 2 1 -0.000012301 0.000008144 -0.000169149 3 1 0.000000255 0.000000187 0.000002300 4 7 0.000004689 -0.000000537 0.000144567 5 1 0.000038149 -0.000030688 -0.000021813 6 1 -0.000041783 0.000030685 -0.000015303 7 6 -0.000000209 0.000000127 -0.000000265 8 1 0.000000129 -0.000000151 -0.000000608 9 1 -0.000010820 -0.000004044 -0.000007851 10 1 0.000010661 0.000003965 -0.000007794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169149 RMS 0.000045418 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472194389 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0430632597 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 -0.000299 Rot= 1.000000 0.000035 -0.000065 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361856326 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44943306D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71714 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09858 0.09957 0.10671 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26725 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31957 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37192 0.37265 0.37497 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41764 0.43683 0.45303 0.46083 Alpha virt. eigenvalues -- 0.47142 0.47217 0.49504 0.50123 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53223 0.53833 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59941 0.61736 0.62938 0.65539 0.68811 Alpha virt. eigenvalues -- 0.69441 0.69873 0.73496 0.77417 0.78030 Alpha virt. eigenvalues -- 0.80361 0.80964 0.82217 0.83635 0.83735 Alpha virt. eigenvalues -- 0.85171 0.85957 0.88697 0.90392 0.94599 Alpha virt. eigenvalues -- 0.95416 0.95997 0.98565 0.98869 1.00150 Alpha virt. eigenvalues -- 1.02865 1.05443 1.06012 1.06628 1.07959 Alpha virt. eigenvalues -- 1.09215 1.09731 1.10680 1.13125 1.14552 Alpha virt. eigenvalues -- 1.15439 1.16742 1.17045 1.18055 1.19530 Alpha virt. eigenvalues -- 1.20642 1.21978 1.22565 1.25392 1.26202 Alpha virt. eigenvalues -- 1.27906 1.31192 1.31432 1.32168 1.32371 Alpha virt. eigenvalues -- 1.35589 1.37286 1.43615 1.43788 1.44845 Alpha virt. eigenvalues -- 1.46703 1.50581 1.53187 1.56603 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69450 1.77133 1.78465 1.84196 Alpha virt. eigenvalues -- 1.85201 1.89609 1.90914 1.93422 1.98706 Alpha virt. eigenvalues -- 2.00150 2.01366 2.02858 2.07456 2.10330 Alpha virt. eigenvalues -- 2.13794 2.14979 2.16424 2.19650 2.22449 Alpha virt. eigenvalues -- 2.23592 2.26408 2.27801 2.29683 2.30480 Alpha virt. eigenvalues -- 2.32241 2.33714 2.37241 2.38046 2.41671 Alpha virt. eigenvalues -- 2.42353 2.43399 2.47613 2.48430 2.49820 Alpha virt. eigenvalues -- 2.50301 2.54012 2.56021 2.56955 2.57658 Alpha virt. eigenvalues -- 2.62041 2.63039 2.64387 2.68035 2.69171 Alpha virt. eigenvalues -- 2.70541 2.71465 2.74632 2.80153 2.80404 Alpha virt. eigenvalues -- 2.80938 2.82434 2.82498 2.85057 2.88310 Alpha virt. eigenvalues -- 2.88569 2.90581 2.92131 2.92585 2.94419 Alpha virt. eigenvalues -- 2.94439 2.98439 3.00867 3.01514 3.05078 Alpha virt. eigenvalues -- 3.07228 3.08597 3.09635 3.13236 3.14289 Alpha virt. eigenvalues -- 3.14939 3.19253 3.19878 3.22312 3.25446 Alpha virt. eigenvalues -- 3.26018 3.28271 3.31351 3.31581 3.33876 Alpha virt. eigenvalues -- 3.35927 3.38895 3.39479 3.39955 3.45820 Alpha virt. eigenvalues -- 3.46798 3.51369 3.52318 3.52935 3.54103 Alpha virt. eigenvalues -- 3.58284 3.63371 3.69941 3.73583 3.77787 Alpha virt. eigenvalues -- 3.78922 3.79437 3.85495 3.87092 3.89541 Alpha virt. eigenvalues -- 3.96227 3.96462 3.99913 4.03601 4.07552 Alpha virt. eigenvalues -- 4.11809 4.14877 4.16803 4.28975 4.29199 Alpha virt. eigenvalues -- 4.31371 4.37416 4.39378 4.45958 4.53096 Alpha virt. eigenvalues -- 4.70335 5.03440 5.07567 5.16533 5.34671 Alpha virt. eigenvalues -- 5.39258 5.40973 5.48856 5.57346 5.71004 Alpha virt. eigenvalues -- 5.73087 5.80222 5.80641 5.81012 5.82291 Alpha virt. eigenvalues -- 5.82542 5.85157 5.88943 5.91150 5.93637 Alpha virt. eigenvalues -- 5.93711 5.96937 6.00476 6.06831 6.11255 Alpha virt. eigenvalues -- 6.15500 6.16376 6.19347 6.22215 6.23273 Alpha virt. eigenvalues -- 6.24935 6.30945 6.34714 6.34836 6.36568 Alpha virt. eigenvalues -- 6.44417 6.48432 6.49801 6.53106 6.54575 Alpha virt. eigenvalues -- 6.58447 6.59693 6.61020 6.66156 6.71706 Alpha virt. eigenvalues -- 6.72195 6.77432 6.83419 6.85544 6.86094 Alpha virt. eigenvalues -- 6.91978 6.94031 6.97670 7.06373 7.06761 Alpha virt. eigenvalues -- 7.11688 7.14446 7.17125 7.22785 7.24286 Alpha virt. eigenvalues -- 7.24500 7.32306 7.36826 7.37177 7.44773 Alpha virt. eigenvalues -- 7.45731 7.47710 7.47943 7.50733 7.56341 Alpha virt. eigenvalues -- 7.57910 7.59881 7.60320 7.64946 7.73998 Alpha virt. eigenvalues -- 7.75061 7.76937 7.77343 7.78820 7.85358 Alpha virt. eigenvalues -- 7.91690 7.92242 7.94380 7.96746 8.00914 Alpha virt. eigenvalues -- 8.01030 8.01993 8.03349 8.05045 8.06704 Alpha virt. eigenvalues -- 8.07220 8.09573 8.13924 8.16709 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23228 8.23974 8.27780 8.30414 Alpha virt. eigenvalues -- 8.32209 8.34247 8.38226 8.41394 8.42929 Alpha virt. eigenvalues -- 8.45363 8.46127 8.50859 8.52125 8.54771 Alpha virt. eigenvalues -- 8.55895 8.59331 8.61296 8.67140 8.69986 Alpha virt. eigenvalues -- 8.70611 8.76729 8.82916 8.84061 8.85917 Alpha virt. eigenvalues -- 8.86749 8.88105 8.89564 8.89787 8.93153 Alpha virt. eigenvalues -- 8.95778 8.96909 9.01100 9.08583 9.09429 Alpha virt. eigenvalues -- 9.14710 9.15852 9.36645 9.40261 9.43626 Alpha virt. eigenvalues -- 9.53152 9.65997 9.70577 9.71743 9.76947 Alpha virt. eigenvalues -- 9.78694 9.88974 9.89786 9.93624 9.95739 Alpha virt. eigenvalues -- 10.03296 10.07475 10.24940 10.39649 10.40582 Alpha virt. eigenvalues -- 10.47837 10.56291 10.65598 10.70940 10.92210 Alpha virt. eigenvalues -- 11.27462 11.39759 11.67689 11.77337 11.77617 Alpha virt. eigenvalues -- 11.91263 12.02390 12.15280 13.31058 14.64376 Alpha virt. eigenvalues -- 15.14939 24.72503 28.74029 29.02039 29.10875 Alpha virt. eigenvalues -- 29.17014 38.27949 84.14566 148.08787 197.59657 Alpha virt. eigenvalues -- 451.16182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603822 0.316401 0.353856 -0.005052 -0.000507 -0.000627 2 H 0.316401 0.493354 -0.008780 0.058098 -0.005396 -0.005750 3 H 0.353856 -0.008780 0.593920 0.006059 -0.000165 -0.000177 4 N -0.005052 0.058098 0.006059 6.652152 0.300923 0.299436 5 H -0.000507 -0.005396 -0.000165 0.300923 0.575135 0.006093 6 H -0.000627 -0.005750 -0.000177 0.299436 0.006093 0.578465 7 C 0.003507 -0.012487 -0.001020 0.271735 -0.041566 -0.041521 8 H 0.000280 0.001996 0.000024 -0.054424 0.003020 0.002284 9 H 0.001037 -0.000185 0.000074 -0.054222 -0.013982 -0.001163 10 H 0.001039 -0.000148 0.000072 -0.054266 -0.001325 -0.013977 7 8 9 10 1 S 0.003507 0.000280 0.001037 0.001039 2 H -0.012487 0.001996 -0.000185 -0.000148 3 H -0.001020 0.000024 0.000074 0.000072 4 N 0.271735 -0.054424 -0.054222 -0.054266 5 H -0.041566 0.003020 -0.013982 -0.001325 6 H -0.041521 0.002284 -0.001163 -0.013977 7 C 4.610993 0.395905 0.416302 0.415609 8 H 0.395905 0.646774 -0.017228 -0.016966 9 H 0.416302 -0.017228 0.632851 -0.013613 10 H 0.415609 -0.016966 -0.013613 0.634134 Mulliken charges: 1 1 S -0.273756 2 H 0.162897 3 H 0.056137 4 N -0.420438 5 H 0.177771 6 H 0.176938 7 C -0.017456 8 H 0.038335 9 H 0.050129 10 H 0.049443 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054722 4 N -0.065729 7 C 0.120451 APT charges: 1 1 S -0.270237 2 H 0.275493 3 H 0.036167 4 N -0.504859 5 H 0.123082 6 H 0.123431 7 C 0.297766 8 H -0.065662 9 H -0.007602 10 H -0.007579 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041423 4 N -0.258346 7 C 0.216923 Electronic spatial extent (au): = 547.5068 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0062 Tot= 3.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5775 XY= 0.2507 XZ= -0.0146 YZ= 0.0055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2962 YY= 1.5852 ZZ= -1.8814 XY= 0.2507 XZ= -0.0146 YZ= 0.0055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4152 YYY= 5.8232 ZZZ= 0.0116 XYY= 2.8535 XXY= -5.7374 XXZ= 0.0519 XZZ= 6.7172 YZZ= -5.4235 YYZ= 0.0484 XYZ= -0.0472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0351 YYYY= -421.3220 ZZZZ= -51.2098 XXXY= 115.8772 XXXZ= -0.0252 YYYX= 113.5327 YYYZ= 0.0978 ZZZX= -0.0317 ZZZY= 0.0316 XXYY= -118.6706 XXZZ= -48.0469 YYZZ= -88.5680 XXYZ= 0.0374 YYXZ= -0.0606 ZZXY= 41.4404 N-N= 1.020430632597D+02 E-N=-1.377088265044D+03 KE= 4.941816775641D+02 Exact polarizability: 54.039 -5.366 58.991 0.013 -0.013 48.330 Approx polarizability: 73.940 -2.917 76.520 -0.011 0.003 67.520 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011229 -0.000007690 -0.000075915 2 1 -0.000012301 0.000008144 0.000169149 3 1 0.000000255 0.000000187 -0.000002300 4 7 0.000004689 -0.000000537 -0.000144567 5 1 -0.000041783 0.000030685 0.000015303 6 1 0.000038149 -0.000030688 0.000021813 7 6 -0.000000209 0.000000127 0.000000265 8 1 0.000000129 -0.000000151 0.000000608 9 1 0.000010661 0.000003965 0.000007794 10 1 -0.000010820 -0.000004044 0.000007851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169149 RMS 0.000045418 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 7 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0336707081 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0295186023 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.23D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000150 -0.000344 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361853205 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44457754D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.54D+00 6.90D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.68D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.73D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.84D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83201 -14.31922 -10.20182 -7.91453 -5.87740 Alpha occ. eigenvalues -- -5.87434 -5.86954 -0.89694 -0.71710 -0.67852 Alpha occ. eigenvalues -- -0.51253 -0.46354 -0.43143 -0.41154 -0.38715 Alpha occ. eigenvalues -- -0.34805 -0.26271 -0.24360 Alpha virt. eigenvalues -- -0.01361 0.01103 0.01254 0.03072 0.03132 Alpha virt. eigenvalues -- 0.04477 0.05570 0.05999 0.08131 0.08559 Alpha virt. eigenvalues -- 0.09867 0.09944 0.10679 0.11812 0.13131 Alpha virt. eigenvalues -- 0.14257 0.14764 0.14983 0.16163 0.17395 Alpha virt. eigenvalues -- 0.18799 0.19302 0.19667 0.20487 0.20913 Alpha virt. eigenvalues -- 0.21660 0.22709 0.24154 0.25731 0.25827 Alpha virt. eigenvalues -- 0.26394 0.26687 0.27588 0.28350 0.28723 Alpha virt. eigenvalues -- 0.29354 0.30005 0.30742 0.31109 0.31606 Alpha virt. eigenvalues -- 0.31952 0.33518 0.35060 0.35494 0.36107 Alpha virt. eigenvalues -- 0.37200 0.37264 0.37507 0.38725 0.39686 Alpha virt. eigenvalues -- 0.40402 0.41763 0.43690 0.45305 0.46054 Alpha virt. eigenvalues -- 0.47138 0.47251 0.49508 0.50128 0.50780 Alpha virt. eigenvalues -- 0.51863 0.53202 0.53823 0.56493 0.56883 Alpha virt. eigenvalues -- 0.59917 0.61688 0.62933 0.65562 0.68810 Alpha virt. eigenvalues -- 0.69429 0.69908 0.73565 0.77374 0.78046 Alpha virt. eigenvalues -- 0.80340 0.80932 0.82220 0.83604 0.83752 Alpha virt. eigenvalues -- 0.85157 0.85982 0.88672 0.90417 0.94600 Alpha virt. eigenvalues -- 0.95358 0.96003 0.98542 0.98877 1.00180 Alpha virt. eigenvalues -- 1.02904 1.05464 1.05977 1.06616 1.07970 Alpha virt. eigenvalues -- 1.09225 1.09700 1.10668 1.13075 1.14571 Alpha virt. eigenvalues -- 1.15493 1.16608 1.17103 1.18061 1.19467 Alpha virt. eigenvalues -- 1.20657 1.21988 1.22548 1.25370 1.26217 Alpha virt. eigenvalues -- 1.27857 1.31195 1.31466 1.32198 1.32299 Alpha virt. eigenvalues -- 1.35484 1.37388 1.43685 1.43755 1.44782 Alpha virt. eigenvalues -- 1.46637 1.50625 1.53115 1.56539 1.60788 Alpha virt. eigenvalues -- 1.69344 1.69501 1.77139 1.78505 1.84255 Alpha virt. eigenvalues -- 1.85118 1.89558 1.90732 1.93363 1.98729 Alpha virt. eigenvalues -- 2.00152 2.01385 2.02883 2.07399 2.10341 Alpha virt. eigenvalues -- 2.13812 2.14980 2.16422 2.19613 2.22451 Alpha virt. eigenvalues -- 2.23589 2.26403 2.27941 2.29777 2.30324 Alpha virt. eigenvalues -- 2.32314 2.33517 2.37242 2.38142 2.41642 Alpha virt. eigenvalues -- 2.42213 2.43413 2.47643 2.48334 2.49772 Alpha virt. eigenvalues -- 2.49912 2.53969 2.55958 2.57081 2.57632 Alpha virt. eigenvalues -- 2.62100 2.63042 2.64333 2.68041 2.69162 Alpha virt. eigenvalues -- 2.70554 2.71501 2.74577 2.80137 2.80368 Alpha virt. eigenvalues -- 2.80897 2.82371 2.82575 2.85037 2.88269 Alpha virt. eigenvalues -- 2.88522 2.90504 2.92194 2.92587 2.94383 Alpha virt. eigenvalues -- 2.94441 2.98404 3.00864 3.01591 3.05087 Alpha virt. eigenvalues -- 3.07285 3.08523 3.09652 3.13713 3.14287 Alpha virt. eigenvalues -- 3.14975 3.19479 3.19895 3.22304 3.25478 Alpha virt. eigenvalues -- 3.26051 3.28300 3.31374 3.31620 3.33960 Alpha virt. eigenvalues -- 3.35744 3.38961 3.39607 3.39912 3.45807 Alpha virt. eigenvalues -- 3.46833 3.51288 3.52384 3.52803 3.54036 Alpha virt. eigenvalues -- 3.58271 3.63292 3.69811 3.73607 3.77758 Alpha virt. eigenvalues -- 3.78887 3.79566 3.85522 3.87033 3.89383 Alpha virt. eigenvalues -- 3.96278 3.96306 3.99947 4.03534 4.07498 Alpha virt. eigenvalues -- 4.11567 4.14871 4.16912 4.28788 4.29079 Alpha virt. eigenvalues -- 4.31406 4.37169 4.39408 4.45940 4.53132 Alpha virt. eigenvalues -- 4.70333 5.03350 5.07335 5.16603 5.34506 Alpha virt. eigenvalues -- 5.39162 5.40857 5.48661 5.57513 5.70770 Alpha virt. eigenvalues -- 5.73179 5.80202 5.80693 5.80995 5.82252 Alpha virt. eigenvalues -- 5.82559 5.85156 5.88903 5.91244 5.93531 Alpha virt. eigenvalues -- 5.93615 5.97088 6.00440 6.06848 6.10865 Alpha virt. eigenvalues -- 6.15559 6.16460 6.19257 6.22262 6.23248 Alpha virt. eigenvalues -- 6.24974 6.30968 6.34792 6.34855 6.36148 Alpha virt. eigenvalues -- 6.44445 6.48423 6.49798 6.53004 6.54239 Alpha virt. eigenvalues -- 6.58306 6.59610 6.61202 6.65878 6.71490 Alpha virt. eigenvalues -- 6.72233 6.77641 6.83449 6.85641 6.86092 Alpha virt. eigenvalues -- 6.92049 6.94021 6.97610 7.06209 7.06569 Alpha virt. eigenvalues -- 7.11714 7.14175 7.16856 7.22401 7.24132 Alpha virt. eigenvalues -- 7.24414 7.32272 7.36512 7.37056 7.44322 Alpha virt. eigenvalues -- 7.45492 7.47865 7.48000 7.50720 7.56334 Alpha virt. eigenvalues -- 7.58108 7.59954 7.60214 7.64924 7.74153 Alpha virt. eigenvalues -- 7.75100 7.77219 7.77479 7.78773 7.85365 Alpha virt. eigenvalues -- 7.91454 7.92253 7.94235 7.96724 8.00796 Alpha virt. eigenvalues -- 8.00931 8.01904 8.03384 8.05158 8.06899 Alpha virt. eigenvalues -- 8.07177 8.10042 8.14150 8.16609 8.20028 Alpha virt. eigenvalues -- 8.20540 8.22920 8.23922 8.27781 8.30569 Alpha virt. eigenvalues -- 8.32273 8.34414 8.38248 8.41437 8.42977 Alpha virt. eigenvalues -- 8.45254 8.45953 8.50841 8.52148 8.54500 Alpha virt. eigenvalues -- 8.56019 8.59267 8.61297 8.67047 8.69925 Alpha virt. eigenvalues -- 8.70576 8.76734 8.83051 8.84070 8.85925 Alpha virt. eigenvalues -- 8.86704 8.88051 8.89306 8.89853 8.93277 Alpha virt. eigenvalues -- 8.95797 8.96939 9.01043 9.08931 9.09291 Alpha virt. eigenvalues -- 9.14978 9.16158 9.36753 9.40163 9.43428 Alpha virt. eigenvalues -- 9.53044 9.65794 9.70695 9.71814 9.77038 Alpha virt. eigenvalues -- 9.79020 9.88924 9.89720 9.93346 9.95644 Alpha virt. eigenvalues -- 10.03015 10.07492 10.24553 10.39514 10.40605 Alpha virt. eigenvalues -- 10.47893 10.55983 10.65552 10.70988 10.91452 Alpha virt. eigenvalues -- 11.27353 11.39040 11.67411 11.77206 11.77302 Alpha virt. eigenvalues -- 11.90867 12.02449 12.15226 13.31042 14.64211 Alpha virt. eigenvalues -- 15.14449 24.72529 28.74032 29.01929 29.10895 Alpha virt. eigenvalues -- 29.17009 38.27588 84.14591 148.08677 197.59220 Alpha virt. eigenvalues -- 451.16221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604063 0.316363 0.353865 -0.005316 -0.000534 -0.000534 2 H 0.316363 0.492916 -0.008800 0.057504 -0.005845 -0.005845 3 H 0.353865 -0.008800 0.593888 0.006114 -0.000197 -0.000197 4 N -0.005316 0.057504 0.006114 6.661239 0.295883 0.295883 5 H -0.000534 -0.005845 -0.000197 0.295883 0.580017 0.007680 6 H -0.000534 -0.005845 -0.000197 0.295883 0.007680 0.580017 7 C 0.003567 -0.012047 -0.000996 0.272411 -0.041672 -0.041672 8 H 0.000282 0.001956 0.000024 -0.053848 0.001935 0.001935 9 H 0.001060 -0.000136 0.000072 -0.054032 -0.014019 -0.001133 10 H 0.001060 -0.000136 0.000072 -0.054032 -0.001133 -0.014019 7 8 9 10 1 S 0.003567 0.000282 0.001060 0.001060 2 H -0.012047 0.001956 -0.000136 -0.000136 3 H -0.000996 0.000024 0.000072 0.000072 4 N 0.272411 -0.053848 -0.054032 -0.054032 5 H -0.041672 0.001935 -0.014019 -0.001133 6 H -0.041672 0.001935 -0.001133 -0.014019 7 C 4.610330 0.396306 0.415996 0.415996 8 H 0.396306 0.646805 -0.016800 -0.016800 9 H 0.415996 -0.016800 0.632961 -0.013816 10 H 0.415996 -0.016800 -0.013816 0.632961 Mulliken charges: 1 1 S -0.273877 2 H 0.164071 3 H 0.056154 4 N -0.421806 5 H 0.177886 6 H 0.177886 7 C -0.018218 8 H 0.038207 9 H 0.049849 10 H 0.049849 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.053652 4 N -0.066035 7 C 0.119686 APT charges: 1 1 S -0.269933 2 H 0.275243 3 H 0.036165 4 N -0.501623 5 H 0.122152 6 H 0.122152 7 C 0.296120 8 H -0.065308 9 H -0.007483 10 H -0.007483 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041474 4 N -0.257320 7 C 0.215845 Electronic spatial extent (au): = 547.5678 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5605 Y= -1.6597 Z= -0.0000 Tot= 3.0513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3817 YY= -26.0847 ZZ= -29.5848 XY= 0.2119 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3020 YY= 1.5990 ZZ= -1.9011 XY= 0.2119 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4813 YYY= 5.7965 ZZZ= 0.0000 XYY= 2.9145 XXY= -5.8394 XXZ= 0.0000 XZZ= 6.7023 YZZ= -5.4316 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8618 YYYY= -421.3457 ZZZZ= -51.2148 XXXY= 115.6442 XXXZ= 0.0000 YYYX= 113.4863 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.5374 XXZZ= -48.0729 YYZZ= -88.5467 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4293 N-N= 1.020295186023D+02 E-N=-1.377061423111D+03 KE= 4.941810474990D+02 Exact polarizability: 54.025 -5.343 58.952 0.000 0.000 48.330 Approx polarizability: 73.937 -2.894 76.479 -0.000 0.000 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018714 0.000014653 -0.000000000 2 1 0.000000121 -0.000005159 -0.000000000 3 1 -0.000022039 0.000013230 0.000000000 4 7 0.000118812 -0.000822396 -0.000000000 5 1 -0.000102362 0.000290230 0.000036120 6 1 -0.000102362 0.000290230 -0.000036120 7 6 0.000189733 0.000113591 -0.000000000 8 1 -0.000106783 -0.000059601 0.000000000 9 1 0.000003084 0.000082611 -0.000010075 10 1 0.000003084 0.000082611 0.000010075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822396 RMS 0.000179022 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0608078940 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0566477298 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.33D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000150 0.000344 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361853273 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.45096343D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.91D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.85D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.58D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.11D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.90D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.63D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83215 -14.31879 -10.20171 -7.91466 -5.87754 Alpha occ. eigenvalues -- -5.87447 -5.86967 -0.89680 -0.71720 -0.67861 Alpha occ. eigenvalues -- -0.51314 -0.46366 -0.43211 -0.41165 -0.38709 Alpha occ. eigenvalues -- -0.34803 -0.26165 -0.24373 Alpha virt. eigenvalues -- -0.01350 0.01103 0.01248 0.03061 0.03126 Alpha virt. eigenvalues -- 0.04475 0.05579 0.06013 0.08116 0.08569 Alpha virt. eigenvalues -- 0.09850 0.09971 0.10660 0.11817 0.13129 Alpha virt. eigenvalues -- 0.14251 0.14754 0.14978 0.16176 0.17416 Alpha virt. eigenvalues -- 0.18789 0.19283 0.19660 0.20500 0.20926 Alpha virt. eigenvalues -- 0.21660 0.22702 0.24164 0.25725 0.25813 Alpha virt. eigenvalues -- 0.26411 0.26762 0.27598 0.28350 0.28726 Alpha virt. eigenvalues -- 0.29367 0.30007 0.30735 0.31096 0.31609 Alpha virt. eigenvalues -- 0.31963 0.33494 0.35121 0.35470 0.36163 Alpha virt. eigenvalues -- 0.37189 0.37262 0.37484 0.38742 0.39647 Alpha virt. eigenvalues -- 0.40390 0.41762 0.43677 0.45297 0.46109 Alpha virt. eigenvalues -- 0.47156 0.47178 0.49499 0.50121 0.50800 Alpha virt. eigenvalues -- 0.51890 0.53251 0.53839 0.56505 0.56938 Alpha virt. eigenvalues -- 0.59971 0.61788 0.62942 0.65517 0.68810 Alpha virt. eigenvalues -- 0.69454 0.69839 0.73445 0.77449 0.78014 Alpha virt. eigenvalues -- 0.80380 0.81007 0.82213 0.83667 0.83712 Alpha virt. eigenvalues -- 0.85182 0.85933 0.88719 0.90366 0.94596 Alpha virt. eigenvalues -- 0.95475 0.95996 0.98598 0.98845 1.00124 Alpha virt. eigenvalues -- 1.02825 1.05420 1.06069 1.06640 1.07950 Alpha virt. eigenvalues -- 1.09217 1.09746 1.10688 1.13166 1.14529 Alpha virt. eigenvalues -- 1.15385 1.16886 1.16986 1.18043 1.19595 Alpha virt. eigenvalues -- 1.20626 1.21969 1.22581 1.25411 1.26193 Alpha virt. eigenvalues -- 1.27954 1.31193 1.31394 1.32138 1.32440 Alpha virt. eigenvalues -- 1.35693 1.37185 1.43567 1.43793 1.44916 Alpha virt. eigenvalues -- 1.46773 1.50558 1.53269 1.56659 1.60817 Alpha virt. eigenvalues -- 1.69200 1.69405 1.77155 1.78426 1.84160 Alpha virt. eigenvalues -- 1.85262 1.89656 1.91097 1.93489 1.98686 Alpha virt. eigenvalues -- 2.00152 2.01341 2.02840 2.07515 2.10322 Alpha virt. eigenvalues -- 2.13776 2.14963 2.16421 2.19692 2.22451 Alpha virt. eigenvalues -- 2.23591 2.26418 2.27659 2.29572 2.30610 Alpha virt. eigenvalues -- 2.32169 2.33922 2.37251 2.37949 2.41828 Alpha virt. eigenvalues -- 2.42392 2.43376 2.47569 2.48495 2.49893 Alpha virt. eigenvalues -- 2.50724 2.54050 2.56093 2.56843 2.57667 Alpha virt. eigenvalues -- 2.61986 2.63042 2.64426 2.68025 2.69184 Alpha virt. eigenvalues -- 2.70525 2.71429 2.74694 2.80167 2.80452 Alpha virt. eigenvalues -- 2.80969 2.82342 2.82580 2.85070 2.88429 Alpha virt. eigenvalues -- 2.88561 2.90638 2.92066 2.92581 2.94395 Alpha virt. eigenvalues -- 2.94498 2.98478 3.00873 3.01431 3.05078 Alpha virt. eigenvalues -- 3.07178 3.08652 3.09616 3.12766 3.14288 Alpha virt. eigenvalues -- 3.14900 3.19020 3.19859 3.22316 3.25455 Alpha virt. eigenvalues -- 3.25937 3.28236 3.31329 3.31538 3.33802 Alpha virt. eigenvalues -- 3.36121 3.38857 3.39325 3.40001 3.45839 Alpha virt. eigenvalues -- 3.46766 3.51447 3.52256 3.53062 3.54173 Alpha virt. eigenvalues -- 3.58303 3.63454 3.70067 3.73557 3.77814 Alpha virt. eigenvalues -- 3.78962 3.79304 3.85458 3.87147 3.89710 Alpha virt. eigenvalues -- 3.96183 3.96626 3.99883 4.03708 4.07578 Alpha virt. eigenvalues -- 4.12023 4.14872 4.16687 4.29169 4.29294 Alpha virt. eigenvalues -- 4.31334 4.37706 4.39348 4.45972 4.53067 Alpha virt. eigenvalues -- 4.70337 5.03528 5.07806 5.16443 5.34838 Alpha virt. eigenvalues -- 5.39326 5.41101 5.49072 5.57173 5.71246 Alpha virt. eigenvalues -- 5.72989 5.80240 5.80588 5.81027 5.82330 Alpha virt. eigenvalues -- 5.82522 5.85158 5.88984 5.91051 5.93653 Alpha virt. eigenvalues -- 5.93888 5.96773 6.00521 6.06816 6.11641 Alpha virt. eigenvalues -- 6.15442 6.16297 6.19436 6.22171 6.23299 Alpha virt. eigenvalues -- 6.24904 6.30907 6.34656 6.34785 6.36995 Alpha virt. eigenvalues -- 6.44382 6.48442 6.49802 6.53195 6.54932 Alpha virt. eigenvalues -- 6.58582 6.59786 6.60839 6.66425 6.71954 Alpha virt. eigenvalues -- 6.72163 6.77223 6.83390 6.85461 6.86096 Alpha virt. eigenvalues -- 6.91890 6.94049 6.97728 7.06526 7.06927 Alpha virt. eigenvalues -- 7.11640 7.14710 7.17375 7.23105 7.24218 Alpha virt. eigenvalues -- 7.24824 7.32349 7.37163 7.37291 7.45240 Alpha virt. eigenvalues -- 7.45983 7.47442 7.48003 7.50769 7.56365 Alpha virt. eigenvalues -- 7.57706 7.59825 7.60408 7.64961 7.73841 Alpha virt. eigenvalues -- 7.75022 7.76672 7.77210 7.78873 7.85346 Alpha virt. eigenvalues -- 7.91949 7.92170 7.94547 7.96770 8.01039 Alpha virt. eigenvalues -- 8.01162 8.02077 8.03303 8.04949 8.06474 Alpha virt. eigenvalues -- 8.07219 8.09173 8.13714 8.16802 8.19853 Alpha virt. eigenvalues -- 8.20182 8.23487 8.24068 8.27790 8.30266 Alpha virt. eigenvalues -- 8.32132 8.34070 8.38204 8.41350 8.42857 Alpha virt. eigenvalues -- 8.45464 8.46309 8.50884 8.52108 8.55033 Alpha virt. eigenvalues -- 8.55811 8.59418 8.61288 8.67230 8.70040 Alpha virt. eigenvalues -- 8.70636 8.76717 8.82785 8.84052 8.85923 Alpha virt. eigenvalues -- 8.86790 8.88157 8.89259 8.90243 8.93045 Alpha virt. eigenvalues -- 8.95770 8.96864 9.01157 9.08180 9.09583 Alpha virt. eigenvalues -- 9.14494 9.15510 9.36537 9.40354 9.43827 Alpha virt. eigenvalues -- 9.53200 9.66191 9.70518 9.71650 9.76861 Alpha virt. eigenvalues -- 9.78356 9.89015 9.89853 9.93881 9.95827 Alpha virt. eigenvalues -- 10.03562 10.07454 10.25309 10.39779 10.40585 Alpha virt. eigenvalues -- 10.47775 10.56601 10.65637 10.70910 10.92974 Alpha virt. eigenvalues -- 11.27549 11.40474 11.67946 11.77436 11.77927 Alpha virt. eigenvalues -- 11.91636 12.02316 12.15341 13.31072 14.64532 Alpha virt. eigenvalues -- 15.15385 24.72487 28.74025 29.02145 29.10859 Alpha virt. eigenvalues -- 29.17024 38.28296 84.14550 148.08891 197.60080 Alpha virt. eigenvalues -- 451.16159 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603591 0.316396 0.353863 -0.004796 -0.000597 -0.000597 2 H 0.316396 0.493793 -0.008787 0.058719 -0.005281 -0.005281 3 H 0.353863 -0.008787 0.593967 0.006001 -0.000144 -0.000144 4 N -0.004796 0.058719 0.006001 6.643076 0.304411 0.304411 5 H -0.000597 -0.005281 -0.000144 0.304411 0.573667 0.004540 6 H -0.000597 -0.005281 -0.000144 0.304411 0.004540 0.573667 7 C 0.003454 -0.012958 -0.001046 0.271126 -0.041466 -0.041466 8 H 0.000278 0.002038 0.000023 -0.055006 0.003359 0.003359 9 H 0.001017 -0.000200 0.000074 -0.054453 -0.013940 -0.001352 10 H 0.001017 -0.000200 0.000074 -0.054453 -0.001352 -0.013940 7 8 9 10 1 S 0.003454 0.000278 0.001017 0.001017 2 H -0.012958 0.002038 -0.000200 -0.000200 3 H -0.001046 0.000023 0.000074 0.000074 4 N 0.271126 -0.055006 -0.054453 -0.054453 5 H -0.041466 0.003359 -0.013940 -0.001352 6 H -0.041466 0.003359 -0.001352 -0.013940 7 C 4.611736 0.395497 0.415918 0.415918 8 H 0.395497 0.646782 -0.017402 -0.017402 9 H 0.415918 -0.017402 0.634034 -0.013402 10 H 0.415918 -0.017402 -0.013402 0.634034 Mulliken charges: 1 1 S -0.273627 2 H 0.161760 3 H 0.056120 4 N -0.419036 5 H 0.176804 6 H 0.176804 7 C -0.016713 8 H 0.038474 9 H 0.049707 10 H 0.049707 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.055747 4 N -0.065428 7 C 0.121175 APT charges: 1 1 S -0.270554 2 H 0.275761 3 H 0.036171 4 N -0.508100 5 H 0.124356 6 H 0.124356 7 C 0.299427 8 H -0.066016 9 H -0.007701 10 H -0.007701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041378 4 N -0.259387 7 C 0.218010 Electronic spatial extent (au): = 547.4462 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5538 Y= -1.6248 Z= 0.0000 Tot= 3.0268 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4185 YY= -26.1371 ZZ= -29.5707 XY= 0.2896 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2902 YY= 1.5717 ZZ= -1.8619 XY= 0.2896 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3466 YYY= 5.8505 ZZZ= -0.0000 XYY= 2.7923 XXY= -5.6345 XXZ= -0.0000 XZZ= 6.7319 YZZ= -5.4155 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.2129 YYYY= -421.2964 ZZZZ= -51.2050 XXXY= 116.1100 XXXZ= -0.0000 YYYX= 113.5772 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.8023 XXZZ= -48.0220 YYZZ= -88.5899 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4522 N-N= 1.020566477298D+02 E-N=-1.377115104138D+03 KE= 4.941822554940D+02 Exact polarizability: 54.052 -5.388 59.029 0.000 0.000 48.331 Approx polarizability: 73.943 -2.941 76.562 0.000 -0.000 67.519 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018206 -0.000015651 0.000000000 2 1 -0.000001538 0.000006142 0.000000000 3 1 0.000022319 -0.000012885 -0.000000000 4 7 -0.000057897 0.000816075 0.000000000 5 1 0.000076469 -0.000285790 -0.000059472 6 1 0.000076469 -0.000285790 0.000059472 7 6 -0.000196686 -0.000117691 0.000000000 8 1 0.000105500 0.000062472 -0.000000000 9 1 -0.000003215 -0.000083441 0.000009727 10 1 -0.000003215 -0.000083441 -0.000009727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816075 RMS 0.000176488 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 8 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472618399 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431057646 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000204 Rot= 1.000000 -0.000056 0.000027 0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361851597 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44554158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16169 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36136 Alpha virt. eigenvalues -- 0.37192 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47142 0.47219 0.49501 0.50126 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53224 0.53834 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61737 0.62938 0.65539 0.68806 Alpha virt. eigenvalues -- 0.69445 0.69875 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83632 0.83733 Alpha virt. eigenvalues -- 0.85169 0.85959 0.88695 0.90392 0.94597 Alpha virt. eigenvalues -- 0.95416 0.96000 0.98568 0.98869 1.00147 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06019 1.06630 1.07960 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19528 Alpha virt. eigenvalues -- 1.20641 1.21972 1.22571 1.25390 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31192 1.31433 1.32162 1.32379 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43580 1.43820 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50584 1.53191 1.56603 1.60799 Alpha virt. eigenvalues -- 1.69267 1.69477 1.77138 1.78465 1.84207 Alpha virt. eigenvalues -- 1.85194 1.89605 1.90913 1.93426 1.98708 Alpha virt. eigenvalues -- 2.00153 2.01363 2.02862 2.07459 2.10331 Alpha virt. eigenvalues -- 2.13790 2.14975 2.16422 2.19650 2.22423 Alpha virt. eigenvalues -- 2.23614 2.26416 2.27798 2.29684 2.30481 Alpha virt. eigenvalues -- 2.32239 2.33713 2.37243 2.38045 2.41729 Alpha virt. eigenvalues -- 2.42307 2.43396 2.47602 2.48437 2.49818 Alpha virt. eigenvalues -- 2.50303 2.54013 2.56023 2.56952 2.57660 Alpha virt. eigenvalues -- 2.62042 2.63041 2.64387 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71467 2.74634 2.80154 2.80409 Alpha virt. eigenvalues -- 2.80935 2.82386 2.82548 2.85054 2.88306 Alpha virt. eigenvalues -- 2.88580 2.90572 2.92121 2.92590 2.94391 Alpha virt. eigenvalues -- 2.94465 2.98418 3.00861 3.01545 3.05080 Alpha virt. eigenvalues -- 3.07226 3.08600 3.09639 3.13234 3.14291 Alpha virt. eigenvalues -- 3.14936 3.19253 3.19877 3.22309 3.25464 Alpha virt. eigenvalues -- 3.25996 3.28268 3.31346 3.31586 3.33880 Alpha virt. eigenvalues -- 3.35917 3.38904 3.39446 3.39981 3.45824 Alpha virt. eigenvalues -- 3.46799 3.51355 3.52318 3.52945 3.54110 Alpha virt. eigenvalues -- 3.58288 3.63373 3.69940 3.73582 3.77787 Alpha virt. eigenvalues -- 3.78895 3.79463 3.85495 3.87092 3.89534 Alpha virt. eigenvalues -- 3.96225 3.96469 3.99913 4.03628 4.07543 Alpha virt. eigenvalues -- 4.11800 4.14869 4.16809 4.28988 4.29195 Alpha virt. eigenvalues -- 4.31365 4.37409 4.39378 4.45958 4.53099 Alpha virt. eigenvalues -- 4.70339 5.03443 5.07563 5.16532 5.34671 Alpha virt. eigenvalues -- 5.39262 5.40971 5.48860 5.57353 5.71002 Alpha virt. eigenvalues -- 5.73086 5.80221 5.80643 5.81009 5.82294 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91143 5.93634 Alpha virt. eigenvalues -- 5.93702 5.96949 6.00474 6.06830 6.11251 Alpha virt. eigenvalues -- 6.15502 6.16378 6.19344 6.22216 6.23274 Alpha virt. eigenvalues -- 6.24931 6.30941 6.34679 6.34866 6.36564 Alpha virt. eigenvalues -- 6.44423 6.48433 6.49803 6.53101 6.54574 Alpha virt. eigenvalues -- 6.58453 6.59693 6.61021 6.66160 6.71706 Alpha virt. eigenvalues -- 6.72193 6.77430 6.83422 6.85547 6.86094 Alpha virt. eigenvalues -- 6.91970 6.94036 6.97671 7.06370 7.06763 Alpha virt. eigenvalues -- 7.11686 7.14433 7.17126 7.22768 7.24199 Alpha virt. eigenvalues -- 7.24607 7.32311 7.36829 7.37174 7.44766 Alpha virt. eigenvalues -- 7.45739 7.47712 7.47941 7.50727 7.56346 Alpha virt. eigenvalues -- 7.57903 7.59879 7.60302 7.64946 7.73989 Alpha virt. eigenvalues -- 7.75053 7.76944 7.77332 7.78840 7.85360 Alpha virt. eigenvalues -- 7.91695 7.92234 7.94381 7.96745 8.00927 Alpha virt. eigenvalues -- 8.01042 8.01989 8.03355 8.05057 8.06702 Alpha virt. eigenvalues -- 8.07210 8.09571 8.13932 8.16710 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23233 8.23977 8.27779 8.30403 Alpha virt. eigenvalues -- 8.32210 8.34248 8.38227 8.41393 8.42928 Alpha virt. eigenvalues -- 8.45356 8.46127 8.50850 8.52123 8.54771 Alpha virt. eigenvalues -- 8.55900 8.59328 8.61287 8.67133 8.69964 Alpha virt. eigenvalues -- 8.70612 8.76747 8.82916 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86749 8.88107 8.89566 8.89788 8.93150 Alpha virt. eigenvalues -- 8.95782 8.96896 9.01099 9.08534 9.09478 Alpha virt. eigenvalues -- 9.14672 9.15903 9.36638 9.40263 9.43632 Alpha virt. eigenvalues -- 9.53153 9.65984 9.70566 9.71752 9.76936 Alpha virt. eigenvalues -- 9.78703 9.88968 9.89782 9.93620 9.95729 Alpha virt. eigenvalues -- 10.03307 10.07474 10.24932 10.39646 10.40594 Alpha virt. eigenvalues -- 10.47827 10.56281 10.65601 10.70949 10.92209 Alpha virt. eigenvalues -- 11.27461 11.39761 11.67684 11.77310 11.77640 Alpha virt. eigenvalues -- 11.91263 12.02388 12.15286 13.31051 14.64374 Alpha virt. eigenvalues -- 15.14933 24.72508 28.74028 29.02036 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27945 84.14571 148.08782 197.59654 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316379 0.353865 -0.005053 -0.000588 -0.000545 2 H 0.316379 0.493364 -0.008795 0.058143 -0.005738 -0.005405 3 H 0.353865 -0.008795 0.593928 0.006060 -0.000178 -0.000164 4 N -0.005053 0.058143 0.006060 6.652063 0.299849 0.300555 5 H -0.000588 -0.005738 -0.000178 0.299849 0.576558 0.006082 6 H -0.000545 -0.005405 -0.000164 0.300555 0.006082 0.576986 7 C 0.003511 -0.012507 -0.001021 0.271699 -0.040896 -0.042185 8 H 0.000280 0.001997 0.000023 -0.054421 0.002700 0.002611 9 H 0.001044 -0.000136 0.000072 -0.053936 -0.013672 -0.001106 10 H 0.001034 -0.000200 0.000073 -0.054562 -0.001377 -0.014288 7 8 9 10 1 S 0.003511 0.000280 0.001044 0.001034 2 H -0.012507 0.001997 -0.000136 -0.000200 3 H -0.001021 0.000023 0.000072 0.000073 4 N 0.271699 -0.054421 -0.053936 -0.054562 5 H -0.040896 0.002700 -0.013672 -0.001377 6 H -0.042185 0.002611 -0.001106 -0.014288 7 C 4.611067 0.395905 0.415747 0.416175 8 H 0.395905 0.646776 -0.017287 -0.016919 9 H 0.415747 -0.017287 0.632507 -0.013614 10 H 0.416175 -0.016919 -0.013614 0.634494 Mulliken charges: 1 1 S -0.273755 2 H 0.162897 3 H 0.056135 4 N -0.420398 5 H 0.177259 6 H 0.177458 7 C -0.017497 8 H 0.038335 9 H 0.050381 10 H 0.049184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054722 4 N -0.065681 7 C 0.120404 APT charges: 1 1 S -0.270248 2 H 0.275506 3 H 0.036168 4 N -0.504862 5 H 0.123407 6 H 0.123105 7 C 0.297770 8 H -0.065663 9 H -0.007379 10 H -0.007803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258350 7 C 0.216924 Electronic spatial extent (au): = 547.5069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0009 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1109 ZZ= -29.5777 XY= 0.2508 XZ= -0.0045 YZ= 0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5853 ZZ= -1.8815 XY= 0.2508 XZ= -0.0045 YZ= 0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4148 YYY= 5.8234 ZZZ= -0.0020 XYY= 2.8533 XXY= -5.7370 XXZ= 0.0052 XZZ= 6.7173 YZZ= -5.4237 YYZ= -0.0117 XYZ= 0.0406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0352 YYYY= -421.3218 ZZZZ= -51.2100 XXXY= 115.8773 XXXZ= 0.0340 YYYX= 113.5324 YYYZ= -0.0081 ZZZX= 0.0006 ZZZY= -0.0002 XXYY= -118.6702 XXZZ= -48.0471 YYZZ= -88.5684 XXYZ= 0.0456 YYXZ= -0.0647 ZZXY= 41.4405 N-N= 1.020431057646D+02 E-N=-1.377088325057D+03 KE= 4.941816598440D+02 Exact polarizability: 54.039 -5.365 58.991 0.002 0.004 48.330 Approx polarizability: 73.940 -2.917 76.520 0.004 0.009 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000000315 0.000006802 2 1 -0.000000190 0.000000059 -0.000020328 3 1 0.000000121 0.000000219 -0.000000624 4 7 0.000010873 0.000001466 -0.000067700 5 1 -0.000122318 -0.000292233 0.000081526 6 1 0.000114602 0.000293262 0.000095756 7 6 -0.000006628 -0.000002983 -0.000484153 8 1 -0.000000773 0.000001769 0.000179460 9 1 0.000204752 0.000232747 0.000099585 10 1 -0.000200446 -0.000233991 0.000109676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484153 RMS 0.000152765 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472618717 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431057964 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000204 Rot= 1.000000 0.000056 -0.000027 0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361851597 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44554158D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16169 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36136 Alpha virt. eigenvalues -- 0.37192 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47142 0.47219 0.49501 0.50126 0.50791 Alpha virt. eigenvalues -- 0.51876 0.53224 0.53834 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61737 0.62938 0.65539 0.68806 Alpha virt. eigenvalues -- 0.69445 0.69875 0.73503 0.77412 0.78030 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83632 0.83733 Alpha virt. eigenvalues -- 0.85169 0.85959 0.88695 0.90392 0.94597 Alpha virt. eigenvalues -- 0.95416 0.96000 0.98568 0.98869 1.00147 Alpha virt. eigenvalues -- 1.02865 1.05445 1.06019 1.06630 1.07960 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15441 1.16747 1.17043 1.18053 1.19528 Alpha virt. eigenvalues -- 1.20641 1.21972 1.22571 1.25390 1.26204 Alpha virt. eigenvalues -- 1.27905 1.31192 1.31433 1.32162 1.32379 Alpha virt. eigenvalues -- 1.35590 1.37285 1.43580 1.43820 1.44844 Alpha virt. eigenvalues -- 1.46705 1.50584 1.53191 1.56603 1.60799 Alpha virt. eigenvalues -- 1.69267 1.69477 1.77138 1.78465 1.84207 Alpha virt. eigenvalues -- 1.85194 1.89605 1.90913 1.93426 1.98708 Alpha virt. eigenvalues -- 2.00153 2.01363 2.02862 2.07459 2.10331 Alpha virt. eigenvalues -- 2.13790 2.14975 2.16422 2.19650 2.22423 Alpha virt. eigenvalues -- 2.23614 2.26416 2.27798 2.29684 2.30481 Alpha virt. eigenvalues -- 2.32239 2.33713 2.37243 2.38045 2.41729 Alpha virt. eigenvalues -- 2.42307 2.43396 2.47602 2.48437 2.49818 Alpha virt. eigenvalues -- 2.50303 2.54013 2.56023 2.56952 2.57660 Alpha virt. eigenvalues -- 2.62042 2.63041 2.64387 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71467 2.74634 2.80154 2.80409 Alpha virt. eigenvalues -- 2.80935 2.82386 2.82548 2.85054 2.88306 Alpha virt. eigenvalues -- 2.88580 2.90572 2.92121 2.92590 2.94391 Alpha virt. eigenvalues -- 2.94465 2.98418 3.00861 3.01545 3.05080 Alpha virt. eigenvalues -- 3.07226 3.08600 3.09639 3.13234 3.14291 Alpha virt. eigenvalues -- 3.14936 3.19253 3.19877 3.22309 3.25464 Alpha virt. eigenvalues -- 3.25996 3.28268 3.31346 3.31586 3.33880 Alpha virt. eigenvalues -- 3.35917 3.38904 3.39446 3.39981 3.45824 Alpha virt. eigenvalues -- 3.46799 3.51355 3.52318 3.52945 3.54110 Alpha virt. eigenvalues -- 3.58288 3.63373 3.69940 3.73582 3.77787 Alpha virt. eigenvalues -- 3.78895 3.79463 3.85495 3.87092 3.89534 Alpha virt. eigenvalues -- 3.96225 3.96469 3.99913 4.03628 4.07543 Alpha virt. eigenvalues -- 4.11800 4.14869 4.16809 4.28988 4.29195 Alpha virt. eigenvalues -- 4.31365 4.37409 4.39378 4.45958 4.53099 Alpha virt. eigenvalues -- 4.70339 5.03443 5.07563 5.16532 5.34671 Alpha virt. eigenvalues -- 5.39262 5.40971 5.48860 5.57353 5.71002 Alpha virt. eigenvalues -- 5.73086 5.80221 5.80643 5.81009 5.82294 Alpha virt. eigenvalues -- 5.82541 5.85157 5.88943 5.91143 5.93634 Alpha virt. eigenvalues -- 5.93702 5.96949 6.00474 6.06830 6.11251 Alpha virt. eigenvalues -- 6.15502 6.16378 6.19344 6.22216 6.23274 Alpha virt. eigenvalues -- 6.24931 6.30941 6.34679 6.34866 6.36564 Alpha virt. eigenvalues -- 6.44423 6.48433 6.49803 6.53101 6.54574 Alpha virt. eigenvalues -- 6.58453 6.59693 6.61021 6.66160 6.71706 Alpha virt. eigenvalues -- 6.72193 6.77430 6.83422 6.85547 6.86094 Alpha virt. eigenvalues -- 6.91970 6.94036 6.97671 7.06370 7.06763 Alpha virt. eigenvalues -- 7.11686 7.14433 7.17126 7.22768 7.24199 Alpha virt. eigenvalues -- 7.24607 7.32311 7.36829 7.37174 7.44766 Alpha virt. eigenvalues -- 7.45739 7.47712 7.47941 7.50727 7.56346 Alpha virt. eigenvalues -- 7.57903 7.59879 7.60302 7.64946 7.73989 Alpha virt. eigenvalues -- 7.75053 7.76944 7.77332 7.78840 7.85360 Alpha virt. eigenvalues -- 7.91695 7.92234 7.94381 7.96745 8.00927 Alpha virt. eigenvalues -- 8.01042 8.01989 8.03355 8.05057 8.06702 Alpha virt. eigenvalues -- 8.07210 8.09571 8.13932 8.16710 8.19946 Alpha virt. eigenvalues -- 8.20368 8.23233 8.23977 8.27779 8.30403 Alpha virt. eigenvalues -- 8.32210 8.34248 8.38227 8.41393 8.42928 Alpha virt. eigenvalues -- 8.45356 8.46127 8.50850 8.52123 8.54771 Alpha virt. eigenvalues -- 8.55900 8.59328 8.61287 8.67133 8.69964 Alpha virt. eigenvalues -- 8.70612 8.76747 8.82916 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86749 8.88107 8.89566 8.89788 8.93150 Alpha virt. eigenvalues -- 8.95782 8.96896 9.01099 9.08534 9.09478 Alpha virt. eigenvalues -- 9.14672 9.15903 9.36638 9.40263 9.43632 Alpha virt. eigenvalues -- 9.53153 9.65984 9.70566 9.71752 9.76936 Alpha virt. eigenvalues -- 9.78703 9.88968 9.89782 9.93620 9.95729 Alpha virt. eigenvalues -- 10.03307 10.07474 10.24932 10.39646 10.40594 Alpha virt. eigenvalues -- 10.47827 10.56281 10.65601 10.70949 10.92209 Alpha virt. eigenvalues -- 11.27461 11.39761 11.67684 11.77310 11.77640 Alpha virt. eigenvalues -- 11.91263 12.02388 12.15286 13.31051 14.64374 Alpha virt. eigenvalues -- 15.14933 24.72508 28.74028 29.02036 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27945 84.14571 148.08782 197.59654 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316379 0.353865 -0.005053 -0.000545 -0.000588 2 H 0.316379 0.493364 -0.008795 0.058143 -0.005405 -0.005738 3 H 0.353865 -0.008795 0.593928 0.006060 -0.000164 -0.000178 4 N -0.005053 0.058143 0.006060 6.652063 0.300555 0.299849 5 H -0.000545 -0.005405 -0.000164 0.300555 0.576986 0.006082 6 H -0.000588 -0.005738 -0.000178 0.299849 0.006082 0.576558 7 C 0.003511 -0.012507 -0.001021 0.271699 -0.042185 -0.040896 8 H 0.000280 0.001997 0.000023 -0.054421 0.002611 0.002700 9 H 0.001034 -0.000200 0.000073 -0.054562 -0.014288 -0.001377 10 H 0.001044 -0.000136 0.000072 -0.053936 -0.001106 -0.013672 7 8 9 10 1 S 0.003511 0.000280 0.001034 0.001044 2 H -0.012507 0.001997 -0.000200 -0.000136 3 H -0.001021 0.000023 0.000073 0.000072 4 N 0.271699 -0.054421 -0.054562 -0.053936 5 H -0.042185 0.002611 -0.014288 -0.001106 6 H -0.040896 0.002700 -0.001377 -0.013672 7 C 4.611067 0.395905 0.416175 0.415747 8 H 0.395905 0.646776 -0.016919 -0.017287 9 H 0.416175 -0.016919 0.634494 -0.013614 10 H 0.415747 -0.017287 -0.013614 0.632507 Mulliken charges: 1 1 S -0.273755 2 H 0.162897 3 H 0.056135 4 N -0.420398 5 H 0.177458 6 H 0.177259 7 C -0.017497 8 H 0.038335 9 H 0.049184 10 H 0.050381 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054722 4 N -0.065681 7 C 0.120404 APT charges: 1 1 S -0.270248 2 H 0.275506 3 H 0.036168 4 N -0.504862 5 H 0.123104 6 H 0.123407 7 C 0.297770 8 H -0.065663 9 H -0.007803 10 H -0.007379 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258350 7 C 0.216924 Electronic spatial extent (au): = 547.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0009 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1109 ZZ= -29.5777 XY= 0.2508 XZ= 0.0045 YZ= -0.0105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5853 ZZ= -1.8815 XY= 0.2508 XZ= 0.0045 YZ= -0.0105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4148 YYY= 5.8234 ZZZ= 0.0020 XYY= 2.8533 XXY= -5.7370 XXZ= -0.0052 XZZ= 6.7173 YZZ= -5.4237 YYZ= 0.0117 XYZ= -0.0406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0352 YYYY= -421.3218 ZZZZ= -51.2100 XXXY= 115.8773 XXXZ= -0.0340 YYYX= 113.5324 YYYZ= 0.0081 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -118.6702 XXZZ= -48.0471 YYZZ= -88.5684 XXYZ= -0.0456 YYXZ= 0.0647 ZZXY= 41.4405 N-N= 1.020431057964D+02 E-N=-1.377088325123D+03 KE= 4.941816598477D+02 Exact polarizability: 54.039 -5.365 58.991 -0.002 -0.004 48.330 Approx polarizability: 73.940 -2.917 76.520 -0.004 -0.009 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000000315 -0.000006802 2 1 -0.000000190 0.000000059 0.000020328 3 1 0.000000121 0.000000219 0.000000624 4 7 0.000010874 0.000001466 0.000067700 5 1 0.000114602 0.000293262 -0.000095756 6 1 -0.000122318 -0.000292233 -0.000081526 7 6 -0.000006629 -0.000002984 0.000484153 8 1 -0.000000774 0.000001769 -0.000179460 9 1 -0.000200446 -0.000233991 -0.000109676 10 1 0.000204752 0.000232747 -0.000099585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484153 RMS 0.000152765 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 9 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.1008228396 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0966697490 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.25D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000058 -0.000035 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361850644 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44657394D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.90D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.64D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.83D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83211 -14.31886 -10.20146 -7.91463 -5.87750 Alpha occ. eigenvalues -- -5.87444 -5.86963 -0.89775 -0.71718 -0.67835 Alpha occ. eigenvalues -- -0.51326 -0.46401 -0.43212 -0.41164 -0.38680 Alpha occ. eigenvalues -- -0.34806 -0.26207 -0.24369 Alpha virt. eigenvalues -- -0.01357 0.01100 0.01261 0.03062 0.03128 Alpha virt. eigenvalues -- 0.04478 0.05568 0.05998 0.08125 0.08567 Alpha virt. eigenvalues -- 0.09856 0.09958 0.10670 0.11814 0.13135 Alpha virt. eigenvalues -- 0.14266 0.14771 0.14988 0.16199 0.17411 Alpha virt. eigenvalues -- 0.18802 0.19300 0.19678 0.20496 0.20924 Alpha virt. eigenvalues -- 0.21679 0.22705 0.24159 0.25728 0.25805 Alpha virt. eigenvalues -- 0.26409 0.26717 0.27613 0.28355 0.28725 Alpha virt. eigenvalues -- 0.29421 0.30013 0.30743 0.31104 0.31608 Alpha virt. eigenvalues -- 0.31963 0.33513 0.35095 0.35494 0.36129 Alpha virt. eigenvalues -- 0.37196 0.37296 0.37500 0.38737 0.39679 Alpha virt. eigenvalues -- 0.40404 0.41800 0.43686 0.45309 0.46099 Alpha virt. eigenvalues -- 0.47156 0.47222 0.49479 0.50141 0.50790 Alpha virt. eigenvalues -- 0.51895 0.53220 0.53826 0.56488 0.56891 Alpha virt. eigenvalues -- 0.59949 0.61743 0.62954 0.65539 0.68805 Alpha virt. eigenvalues -- 0.69491 0.69879 0.73494 0.77393 0.78023 Alpha virt. eigenvalues -- 0.80360 0.80954 0.82239 0.83650 0.83755 Alpha virt. eigenvalues -- 0.85185 0.86000 0.88733 0.90388 0.94620 Alpha virt. eigenvalues -- 0.95432 0.96011 0.98582 0.98884 1.00179 Alpha virt. eigenvalues -- 1.02910 1.05471 1.06002 1.06686 1.07960 Alpha virt. eigenvalues -- 1.09228 1.09732 1.10676 1.13103 1.14555 Alpha virt. eigenvalues -- 1.15450 1.16750 1.17082 1.18057 1.19524 Alpha virt. eigenvalues -- 1.20641 1.21992 1.22577 1.25398 1.26238 Alpha virt. eigenvalues -- 1.27918 1.31207 1.31470 1.32146 1.32380 Alpha virt. eigenvalues -- 1.35565 1.37286 1.43649 1.43799 1.44859 Alpha virt. eigenvalues -- 1.46706 1.50625 1.53216 1.56606 1.60860 Alpha virt. eigenvalues -- 1.69368 1.69456 1.77181 1.78530 1.84216 Alpha virt. eigenvalues -- 1.85166 1.89710 1.90832 1.93383 1.98712 Alpha virt. eigenvalues -- 2.00213 2.01341 2.02868 2.07481 2.10350 Alpha virt. eigenvalues -- 2.13786 2.15017 2.16397 2.19685 2.22521 Alpha virt. eigenvalues -- 2.23561 2.26480 2.27835 2.29720 2.30512 Alpha virt. eigenvalues -- 2.32330 2.33700 2.37277 2.38069 2.41734 Alpha virt. eigenvalues -- 2.42353 2.43420 2.47704 2.48445 2.49824 Alpha virt. eigenvalues -- 2.50330 2.54108 2.56051 2.57061 2.57681 Alpha virt. eigenvalues -- 2.62069 2.63059 2.64352 2.68056 2.69209 Alpha virt. eigenvalues -- 2.70561 2.71527 2.74598 2.80188 2.80442 Alpha virt. eigenvalues -- 2.80978 2.82536 2.82554 2.85070 2.88353 Alpha virt. eigenvalues -- 2.88604 2.90557 2.92180 2.92622 2.94450 Alpha virt. eigenvalues -- 2.94475 2.98487 3.00885 3.01502 3.05123 Alpha virt. eigenvalues -- 3.07247 3.08636 3.09697 3.13370 3.14284 Alpha virt. eigenvalues -- 3.14982 3.19354 3.19876 3.22429 3.25571 Alpha virt. eigenvalues -- 3.26039 3.28276 3.31359 3.31677 3.33922 Alpha virt. eigenvalues -- 3.36016 3.38912 3.39549 3.40072 3.45811 Alpha virt. eigenvalues -- 3.46835 3.51351 3.52427 3.53065 3.54194 Alpha virt. eigenvalues -- 3.58296 3.63427 3.70072 3.73816 3.77820 Alpha virt. eigenvalues -- 3.79098 3.79745 3.85707 3.87103 3.89601 Alpha virt. eigenvalues -- 3.96326 3.96663 3.99963 4.03687 4.07546 Alpha virt. eigenvalues -- 4.11814 4.14873 4.16916 4.29106 4.29234 Alpha virt. eigenvalues -- 4.31388 4.37244 4.39360 4.45924 4.53136 Alpha virt. eigenvalues -- 4.70071 5.03489 5.08377 5.16769 5.34810 Alpha virt. eigenvalues -- 5.39355 5.40966 5.49119 5.57630 5.71045 Alpha virt. eigenvalues -- 5.73064 5.80237 5.80805 5.81021 5.82329 Alpha virt. eigenvalues -- 5.82549 5.85159 5.88938 5.91201 5.93668 Alpha virt. eigenvalues -- 5.93831 5.97125 6.00540 6.06808 6.11403 Alpha virt. eigenvalues -- 6.15527 6.16505 6.19570 6.22276 6.23267 Alpha virt. eigenvalues -- 6.24927 6.31095 6.34745 6.34898 6.36678 Alpha virt. eigenvalues -- 6.44532 6.48438 6.49816 6.53148 6.54598 Alpha virt. eigenvalues -- 6.58481 6.59655 6.61085 6.66154 6.71735 Alpha virt. eigenvalues -- 6.72316 6.77595 6.83574 6.85655 6.86090 Alpha virt. eigenvalues -- 6.91992 6.94066 6.97673 7.06504 7.06807 Alpha virt. eigenvalues -- 7.11806 7.14526 7.17289 7.23075 7.24464 Alpha virt. eigenvalues -- 7.24561 7.32393 7.36896 7.37263 7.44762 Alpha virt. eigenvalues -- 7.45871 7.48001 7.48100 7.50859 7.56411 Alpha virt. eigenvalues -- 7.57935 7.59894 7.60326 7.65050 7.74133 Alpha virt. eigenvalues -- 7.75273 7.77098 7.77474 7.78900 7.85487 Alpha virt. eigenvalues -- 7.91770 7.92284 7.94343 7.96761 8.01062 Alpha virt. eigenvalues -- 8.01110 8.02007 8.03390 8.05108 8.06741 Alpha virt. eigenvalues -- 8.07225 8.09676 8.14002 8.16793 8.20073 Alpha virt. eigenvalues -- 8.20490 8.23117 8.23953 8.27811 8.30499 Alpha virt. eigenvalues -- 8.32291 8.34463 8.38228 8.41514 8.43025 Alpha virt. eigenvalues -- 8.45398 8.46209 8.50932 8.52158 8.54829 Alpha virt. eigenvalues -- 8.56016 8.59548 8.61331 8.67220 8.70030 Alpha virt. eigenvalues -- 8.70755 8.76917 8.83133 8.84062 8.85956 Alpha virt. eigenvalues -- 8.86753 8.88159 8.89650 8.89862 8.93314 Alpha virt. eigenvalues -- 8.95844 8.96966 9.01128 9.08927 9.09519 Alpha virt. eigenvalues -- 9.14990 9.16288 9.36950 9.40473 9.43970 Alpha virt. eigenvalues -- 9.53171 9.66325 9.70757 9.71863 9.77006 Alpha virt. eigenvalues -- 9.79092 9.89096 9.89899 9.93653 9.95955 Alpha virt. eigenvalues -- 10.03830 10.07605 10.25448 10.40041 10.40638 Alpha virt. eigenvalues -- 10.48236 10.56494 10.66489 10.70966 10.93068 Alpha virt. eigenvalues -- 11.27689 11.39937 11.67864 11.77413 11.77980 Alpha virt. eigenvalues -- 11.91259 12.02598 12.15522 13.31137 14.64411 Alpha virt. eigenvalues -- 15.15030 24.72504 28.74025 29.02231 29.10875 Alpha virt. eigenvalues -- 29.17015 38.28332 84.14567 148.08993 197.60111 Alpha virt. eigenvalues -- 451.16187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603649 0.316466 0.353841 -0.005112 -0.000546 -0.000546 2 H 0.316466 0.493386 -0.008792 0.057982 -0.005595 -0.005595 3 H 0.353841 -0.008792 0.593920 0.006080 -0.000174 -0.000174 4 N -0.005112 0.057982 0.006080 6.654956 0.300199 0.300199 5 H -0.000546 -0.005595 -0.000174 0.300199 0.577132 0.006168 6 H -0.000546 -0.005595 -0.000174 0.300199 0.006168 0.577132 7 C 0.003486 -0.012429 -0.001025 0.270116 -0.041865 -0.041865 8 H 0.000280 0.001985 0.000024 -0.054811 0.002377 0.002377 9 H 0.001039 -0.000200 0.000071 -0.054604 -0.014195 -0.001192 10 H 0.001039 -0.000200 0.000071 -0.054604 -0.001192 -0.014195 7 8 9 10 1 S 0.003486 0.000280 0.001039 0.001039 2 H -0.012429 0.001985 -0.000200 -0.000200 3 H -0.001025 0.000024 0.000071 0.000071 4 N 0.270116 -0.054811 -0.054604 -0.054604 5 H -0.041865 0.002377 -0.014195 -0.001192 6 H -0.041865 0.002377 -0.001192 -0.014195 7 C 4.610303 0.396696 0.416769 0.416769 8 H 0.396696 0.647486 -0.017019 -0.017019 9 H 0.416769 -0.017019 0.633670 -0.013732 10 H 0.416769 -0.017019 -0.013732 0.633670 Mulliken charges: 1 1 S -0.273594 2 H 0.162993 3 H 0.056158 4 N -0.420398 5 H 0.177692 6 H 0.177692 7 C -0.016955 8 H 0.037623 9 H 0.049395 10 H 0.049395 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054443 4 N -0.065015 7 C 0.119458 APT charges: 1 1 S -0.270064 2 H 0.275321 3 H 0.036193 4 N -0.505290 5 H 0.123477 6 H 0.123477 7 C 0.298985 8 H -0.066444 9 H -0.007828 10 H -0.007828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041451 4 N -0.258335 7 C 0.216884 Electronic spatial extent (au): = 547.3362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5605 Y= -1.6383 Z= -0.0000 Tot= 3.0398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3901 YY= -26.1289 ZZ= -29.5756 XY= 0.2390 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3081 YY= 1.5693 ZZ= -1.8774 XY= 0.2390 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4287 YYY= 5.9098 ZZZ= 0.0000 XYY= 2.8567 XXY= -5.7652 XXZ= 0.0000 XZZ= 6.7195 YZZ= -5.4284 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8926 YYYY= -421.4777 ZZZZ= -51.2063 XXXY= 115.8500 XXXZ= 0.0000 YYYX= 113.6392 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.5842 XXZZ= -48.0333 YYZZ= -88.5332 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4440 N-N= 1.020966697490D+02 E-N=-1.377198460919D+03 KE= 4.941880744193D+02 Exact polarizability: 54.004 -5.380 58.959 -0.000 0.000 48.320 Approx polarizability: 73.899 -2.945 76.471 0.000 0.000 67.506 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005518 0.000006380 0.000000000 2 1 -0.000001067 -0.000007508 -0.000000000 3 1 -0.000005899 0.000003756 0.000000000 4 7 0.001129341 0.001406021 -0.000000000 5 1 0.000070989 0.000163526 0.000008533 6 1 0.000070989 0.000163527 -0.000008533 7 6 -0.000959304 -0.001518204 -0.000000000 8 1 -0.000164348 -0.000165216 0.000000000 9 1 -0.000073110 -0.000026141 -0.000001502 10 1 -0.000073110 -0.000026141 0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518204 RMS 0.000469317 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.9942032183 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 101.9900440000 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000058 0.000035 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361850738 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44776050D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.86D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.80D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83205 -14.31913 -10.20207 -7.91456 -5.87744 Alpha occ. eigenvalues -- -5.87437 -5.86957 -0.89600 -0.71711 -0.67878 Alpha occ. eigenvalues -- -0.51244 -0.46319 -0.43142 -0.41154 -0.38745 Alpha occ. eigenvalues -- -0.34803 -0.26228 -0.24364 Alpha virt. eigenvalues -- -0.01354 0.01106 0.01241 0.03072 0.03131 Alpha virt. eigenvalues -- 0.04473 0.05580 0.06014 0.08122 0.08561 Alpha virt. eigenvalues -- 0.09863 0.09957 0.10668 0.11815 0.13125 Alpha virt. eigenvalues -- 0.14243 0.14747 0.14973 0.16139 0.17400 Alpha virt. eigenvalues -- 0.18786 0.19285 0.19650 0.20491 0.20916 Alpha virt. eigenvalues -- 0.21642 0.22707 0.24159 0.25729 0.25834 Alpha virt. eigenvalues -- 0.26396 0.26733 0.27572 0.28345 0.28724 Alpha virt. eigenvalues -- 0.29301 0.29999 0.30733 0.31101 0.31606 Alpha virt. eigenvalues -- 0.31952 0.33499 0.35088 0.35470 0.36141 Alpha virt. eigenvalues -- 0.37194 0.37230 0.37491 0.38729 0.39655 Alpha virt. eigenvalues -- 0.40388 0.41725 0.43680 0.45296 0.46065 Alpha virt. eigenvalues -- 0.47139 0.47207 0.49527 0.50107 0.50792 Alpha virt. eigenvalues -- 0.51859 0.53233 0.53837 0.56509 0.56932 Alpha virt. eigenvalues -- 0.59939 0.61733 0.62920 0.65539 0.68816 Alpha virt. eigenvalues -- 0.69392 0.69869 0.73512 0.77431 0.78038 Alpha virt. eigenvalues -- 0.80364 0.80981 0.82193 0.83620 0.83707 Alpha virt. eigenvalues -- 0.85154 0.85918 0.88660 0.90395 0.94577 Alpha virt. eigenvalues -- 0.95401 0.95987 0.98559 0.98849 1.00117 Alpha virt. eigenvalues -- 1.02819 1.05418 1.06039 1.06569 1.07960 Alpha virt. eigenvalues -- 1.09215 1.09715 1.10680 1.13138 1.14548 Alpha virt. eigenvalues -- 1.15432 1.16743 1.17005 1.18048 1.19535 Alpha virt. eigenvalues -- 1.20642 1.21966 1.22553 1.25383 1.26167 Alpha virt. eigenvalues -- 1.27893 1.31182 1.31396 1.32189 1.32356 Alpha virt. eigenvalues -- 1.35614 1.37286 1.43610 1.43750 1.44829 Alpha virt. eigenvalues -- 1.46705 1.50547 1.53168 1.56600 1.60746 Alpha virt. eigenvalues -- 1.69215 1.69449 1.77087 1.78401 1.84201 Alpha virt. eigenvalues -- 1.85211 1.89502 1.90993 1.93469 1.98703 Alpha virt. eigenvalues -- 2.00092 2.01387 2.02855 2.07434 2.10314 Alpha virt. eigenvalues -- 2.13807 2.14928 2.16446 2.19616 2.22380 Alpha virt. eigenvalues -- 2.23620 2.26338 2.27767 2.29642 2.30458 Alpha virt. eigenvalues -- 2.32158 2.33722 2.37209 2.38021 2.41730 Alpha virt. eigenvalues -- 2.42257 2.43369 2.47518 2.48414 2.49821 Alpha virt. eigenvalues -- 2.50267 2.53918 2.56000 2.56859 2.57622 Alpha virt. eigenvalues -- 2.62018 2.63023 2.64409 2.68010 2.69132 Alpha virt. eigenvalues -- 2.70518 2.71404 2.74670 2.80115 2.80381 Alpha virt. eigenvalues -- 2.80892 2.82377 2.82402 2.85037 2.88350 Alpha virt. eigenvalues -- 2.88477 2.90591 2.92077 2.92543 2.94386 Alpha virt. eigenvalues -- 2.94403 2.98395 3.00855 3.01523 3.05040 Alpha virt. eigenvalues -- 3.07216 3.08553 3.09576 3.13106 3.14293 Alpha virt. eigenvalues -- 3.14892 3.19145 3.19877 3.22198 3.25365 Alpha virt. eigenvalues -- 3.25952 3.28260 3.31344 3.31482 3.33830 Alpha virt. eigenvalues -- 3.35838 3.38904 3.39388 3.39841 3.45833 Alpha virt. eigenvalues -- 3.46765 3.51385 3.52208 3.52801 3.54012 Alpha virt. eigenvalues -- 3.58281 3.63317 3.69801 3.73367 3.77760 Alpha virt. eigenvalues -- 3.78753 3.79122 3.85282 3.87081 3.89487 Alpha virt. eigenvalues -- 3.96138 3.96275 3.99867 4.03569 4.07540 Alpha virt. eigenvalues -- 4.11784 4.14870 4.16693 4.28873 4.29155 Alpha virt. eigenvalues -- 4.31343 4.37597 4.39396 4.45990 4.53065 Alpha virt. eigenvalues -- 4.70602 5.03394 5.06766 5.16297 5.34539 Alpha virt. eigenvalues -- 5.39157 5.40976 5.48593 5.57065 5.70965 Alpha virt. eigenvalues -- 5.73112 5.80207 5.80479 5.81000 5.82259 Alpha virt. eigenvalues -- 5.82532 5.85156 5.88949 5.91096 5.93595 Alpha virt. eigenvalues -- 5.93604 5.96751 6.00412 6.06856 6.11104 Alpha virt. eigenvalues -- 6.15479 6.16249 6.19117 6.22165 6.23280 Alpha virt. eigenvalues -- 6.24950 6.30794 6.34714 6.34745 6.36462 Alpha virt. eigenvalues -- 6.44301 6.48429 6.49791 6.53058 6.54552 Alpha virt. eigenvalues -- 6.58427 6.59740 6.60959 6.66166 6.71682 Alpha virt. eigenvalues -- 6.72072 6.77266 6.83260 6.85453 6.86098 Alpha virt. eigenvalues -- 6.91958 6.94006 6.97669 7.06245 7.06711 Alpha virt. eigenvalues -- 7.11565 7.14384 7.16957 7.22488 7.24118 Alpha virt. eigenvalues -- 7.24436 7.32224 7.36769 7.37085 7.44787 Alpha virt. eigenvalues -- 7.45595 7.47331 7.47874 7.50611 7.56288 Alpha virt. eigenvalues -- 7.57881 7.59866 7.60297 7.64842 7.73867 Alpha virt. eigenvalues -- 7.74851 7.76774 7.77214 7.78743 7.85234 Alpha virt. eigenvalues -- 7.91620 7.92188 7.94418 7.96730 8.00783 Alpha virt. eigenvalues -- 8.00974 8.01963 8.03307 8.05006 8.06673 Alpha virt. eigenvalues -- 8.07176 8.09472 8.13858 8.16620 8.19825 Alpha virt. eigenvalues -- 8.20248 8.23336 8.24005 8.27747 8.30329 Alpha virt. eigenvalues -- 8.32123 8.34042 8.38230 8.41282 8.42826 Alpha virt. eigenvalues -- 8.45325 8.46044 8.50772 8.52095 8.54714 Alpha virt. eigenvalues -- 8.55785 8.59118 8.61241 8.67051 8.69942 Alpha virt. eigenvalues -- 8.70468 8.76541 8.82699 8.84062 8.85896 Alpha virt. eigenvalues -- 8.86743 8.88050 8.89480 8.89711 8.92992 Alpha virt. eigenvalues -- 8.95731 8.96848 9.01079 9.08243 9.09337 Alpha virt. eigenvalues -- 9.14450 9.15422 9.36338 9.40065 9.43278 Alpha virt. eigenvalues -- 9.53143 9.65673 9.70408 9.71615 9.76907 Alpha virt. eigenvalues -- 9.78276 9.88850 9.89674 9.93595 9.95524 Alpha virt. eigenvalues -- 10.02777 10.07348 10.24426 10.39257 10.40576 Alpha virt. eigenvalues -- 10.47432 10.56102 10.64696 10.70934 10.91361 Alpha virt. eigenvalues -- 11.27243 11.39598 11.67512 11.77266 11.77288 Alpha virt. eigenvalues -- 11.91270 12.02185 12.15042 13.30984 14.64345 Alpha virt. eigenvalues -- 15.14858 24.72512 28.74032 29.01850 29.10879 Alpha virt. eigenvalues -- 29.17018 38.27579 84.14574 148.08584 197.59220 Alpha virt. eigenvalues -- 451.16195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604005 0.316293 0.353889 -0.004992 -0.000586 -0.000586 2 H 0.316293 0.493338 -0.008798 0.058294 -0.005550 -0.005550 3 H 0.353889 -0.008798 0.593937 0.006040 -0.000168 -0.000168 4 N -0.004992 0.058294 0.006040 6.649295 0.300153 0.300152 5 H -0.000586 -0.005550 -0.000168 0.300153 0.576456 0.006027 6 H -0.000586 -0.005550 -0.000168 0.300152 0.006027 0.576456 7 C 0.003534 -0.012580 -0.001018 0.273290 -0.041229 -0.041229 8 H 0.000280 0.002009 0.000023 -0.054034 0.002926 0.002926 9 H 0.001039 -0.000135 0.000074 -0.053889 -0.013766 -0.001293 10 H 0.001039 -0.000135 0.000074 -0.053889 -0.001293 -0.013766 7 8 9 10 1 S 0.003534 0.000280 0.001039 0.001039 2 H -0.012580 0.002009 -0.000135 -0.000135 3 H -0.001018 0.000023 0.000074 0.000074 4 N 0.273290 -0.054034 -0.053889 -0.053889 5 H -0.041229 0.002926 -0.013766 -0.001293 6 H -0.041229 0.002926 -0.001293 -0.013766 7 C 4.611805 0.395134 0.415159 0.415159 8 H 0.395134 0.646062 -0.017181 -0.017181 9 H 0.415159 -0.017181 0.633317 -0.013493 10 H 0.415159 -0.017181 -0.013493 0.633317 Mulliken charges: 1 1 S -0.273916 2 H 0.162815 3 H 0.056113 4 N -0.420421 5 H 0.177031 6 H 0.177031 7 C -0.018026 8 H 0.039037 9 H 0.050168 10 H 0.050168 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054988 4 N -0.066359 7 C 0.121347 APT charges: 1 1 S -0.270434 2 H 0.275693 3 H 0.036142 4 N -0.504442 5 H 0.123036 6 H 0.123036 7 C 0.296570 8 H -0.064889 9 H -0.007356 10 H -0.007356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041401 4 N -0.258370 7 C 0.216969 Electronic spatial extent (au): = 547.6771 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5539 Y= -1.6463 Z= 0.0000 Tot= 3.0385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4096 YY= -26.0930 ZZ= -29.5797 XY= 0.2624 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2845 YY= 1.6011 ZZ= -1.8856 XY= 0.2624 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4016 YYY= 5.7371 ZZZ= -0.0000 XYY= 2.8499 XXY= -5.7092 XXZ= -0.0000 XZZ= 6.7153 YZZ= -5.4191 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1760 YYYY= -421.1655 ZZZZ= -51.2129 XXXY= 115.9032 XXXZ= -0.0000 YYYX= 113.4254 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7561 XXZZ= -48.0604 YYZZ= -88.6032 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4370 N-N= 1.019900440000D+02 E-N=-1.376979322419D+03 KE= 4.941754476535D+02 Exact polarizability: 54.072 -5.350 59.023 0.000 0.000 48.340 Approx polarizability: 73.979 -2.888 76.570 -0.000 -0.000 67.534 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005609 -0.000006991 -0.000000000 2 1 0.000000875 0.000007624 0.000000000 3 1 0.000006151 -0.000003337 -0.000000000 4 7 -0.001105945 -0.001375288 -0.000000000 5 1 -0.000070572 -0.000162267 -0.000008493 6 1 -0.000070572 -0.000162267 0.000008493 7 6 0.000935721 0.001488086 0.000000000 8 1 0.000163739 0.000162605 -0.000000000 9 1 0.000073106 0.000025917 0.000001407 10 1 0.000073106 0.000025917 -0.000001407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488086 RMS 0.000459447 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 10 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0354924315 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0313376615 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.26D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000079 -0.000022 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000040 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361848833 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44482196D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.48D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.84D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83207 -14.31884 -10.20185 -7.91459 -5.87746 Alpha occ. eigenvalues -- -5.87440 -5.86959 -0.89661 -0.71713 -0.67859 Alpha occ. eigenvalues -- -0.51295 -0.46316 -0.43199 -0.41168 -0.38754 Alpha occ. eigenvalues -- -0.34802 -0.26169 -0.24365 Alpha virt. eigenvalues -- -0.01353 0.01105 0.01249 0.03065 0.03128 Alpha virt. eigenvalues -- 0.04477 0.05569 0.06010 0.08128 0.08570 Alpha virt. eigenvalues -- 0.09858 0.09946 0.10668 0.11815 0.13134 Alpha virt. eigenvalues -- 0.14261 0.14774 0.14961 0.16167 0.17404 Alpha virt. eigenvalues -- 0.18784 0.19296 0.19661 0.20488 0.20928 Alpha virt. eigenvalues -- 0.21662 0.22700 0.24159 0.25727 0.25811 Alpha virt. eigenvalues -- 0.26403 0.26750 0.27606 0.28340 0.28723 Alpha virt. eigenvalues -- 0.29377 0.29998 0.30737 0.31093 0.31602 Alpha virt. eigenvalues -- 0.31953 0.33496 0.35078 0.35503 0.36125 Alpha virt. eigenvalues -- 0.37193 0.37298 0.37475 0.38713 0.39682 Alpha virt. eigenvalues -- 0.40400 0.41732 0.43693 0.45277 0.46080 Alpha virt. eigenvalues -- 0.47142 0.47202 0.49462 0.50204 0.50798 Alpha virt. eigenvalues -- 0.51892 0.53248 0.53822 0.56481 0.56923 Alpha virt. eigenvalues -- 0.59927 0.61714 0.62940 0.65544 0.68720 Alpha virt. eigenvalues -- 0.69481 0.69886 0.73468 0.77372 0.78036 Alpha virt. eigenvalues -- 0.80382 0.80986 0.82226 0.83669 0.83735 Alpha virt. eigenvalues -- 0.85110 0.85990 0.88674 0.90402 0.94598 Alpha virt. eigenvalues -- 0.95446 0.96002 0.98571 0.98908 1.00168 Alpha virt. eigenvalues -- 1.02829 1.05408 1.06060 1.06596 1.07964 Alpha virt. eigenvalues -- 1.09245 1.09731 1.10664 1.13117 1.14561 Alpha virt. eigenvalues -- 1.15448 1.16722 1.17015 1.18037 1.19480 Alpha virt. eigenvalues -- 1.20647 1.22031 1.22562 1.25360 1.26328 Alpha virt. eigenvalues -- 1.27917 1.31219 1.31435 1.32120 1.32348 Alpha virt. eigenvalues -- 1.35550 1.37271 1.43534 1.43790 1.44824 Alpha virt. eigenvalues -- 1.46754 1.50609 1.53128 1.56600 1.60827 Alpha virt. eigenvalues -- 1.69302 1.69435 1.77123 1.78492 1.84225 Alpha virt. eigenvalues -- 1.85289 1.89671 1.90722 1.93443 1.98718 Alpha virt. eigenvalues -- 2.00104 2.01445 2.02931 2.07552 2.10340 Alpha virt. eigenvalues -- 2.13752 2.14958 2.16392 2.19659 2.22404 Alpha virt. eigenvalues -- 2.23422 2.26405 2.27680 2.29534 2.30490 Alpha virt. eigenvalues -- 2.32269 2.33752 2.37186 2.38069 2.41663 Alpha virt. eigenvalues -- 2.42347 2.43388 2.47631 2.48428 2.49983 Alpha virt. eigenvalues -- 2.50501 2.53988 2.55932 2.56959 2.57730 Alpha virt. eigenvalues -- 2.62087 2.63024 2.64380 2.68064 2.69209 Alpha virt. eigenvalues -- 2.70534 2.71498 2.74594 2.80148 2.80407 Alpha virt. eigenvalues -- 2.80959 2.82408 2.82585 2.85048 2.88324 Alpha virt. eigenvalues -- 2.88463 2.90419 2.92086 2.92493 2.94423 Alpha virt. eigenvalues -- 2.94433 2.98438 3.00710 3.01661 3.05087 Alpha virt. eigenvalues -- 3.07222 3.08559 3.09654 3.13137 3.14276 Alpha virt. eigenvalues -- 3.14941 3.19155 3.19850 3.22452 3.25434 Alpha virt. eigenvalues -- 3.26045 3.28252 3.31339 3.31608 3.33849 Alpha virt. eigenvalues -- 3.35879 3.38817 3.39337 3.39967 3.45795 Alpha virt. eigenvalues -- 3.46856 3.51371 3.52471 3.52975 3.53991 Alpha virt. eigenvalues -- 3.58250 3.63428 3.69802 3.73586 3.77718 Alpha virt. eigenvalues -- 3.78999 3.79523 3.85229 3.87063 3.89486 Alpha virt. eigenvalues -- 3.96253 3.96291 3.99873 4.03561 4.07543 Alpha virt. eigenvalues -- 4.11826 4.14969 4.16728 4.28927 4.29172 Alpha virt. eigenvalues -- 4.31223 4.37678 4.39367 4.45990 4.53028 Alpha virt. eigenvalues -- 4.70301 5.03551 5.07490 5.16658 5.34584 Alpha virt. eigenvalues -- 5.39103 5.40881 5.48946 5.57128 5.71119 Alpha virt. eigenvalues -- 5.73070 5.80143 5.80649 5.80981 5.82315 Alpha virt. eigenvalues -- 5.82560 5.85143 5.88936 5.91060 5.93589 Alpha virt. eigenvalues -- 5.93943 5.96899 6.00538 6.06657 6.11331 Alpha virt. eigenvalues -- 6.15524 6.16377 6.19299 6.22354 6.23246 Alpha virt. eigenvalues -- 6.24971 6.31093 6.34472 6.34910 6.36447 Alpha virt. eigenvalues -- 6.44591 6.48441 6.49866 6.53206 6.54926 Alpha virt. eigenvalues -- 6.58543 6.59682 6.60871 6.66253 6.71579 Alpha virt. eigenvalues -- 6.72225 6.77119 6.83477 6.85536 6.86092 Alpha virt. eigenvalues -- 6.91765 6.94069 6.97681 7.06681 7.06814 Alpha virt. eigenvalues -- 7.11739 7.14166 7.17070 7.22688 7.24254 Alpha virt. eigenvalues -- 7.24579 7.32361 7.37092 7.37168 7.44931 Alpha virt. eigenvalues -- 7.45769 7.47494 7.48111 7.50560 7.56313 Alpha virt. eigenvalues -- 7.57821 7.60064 7.60233 7.64811 7.73767 Alpha virt. eigenvalues -- 7.75162 7.76934 7.77261 7.78786 7.85407 Alpha virt. eigenvalues -- 7.91725 7.92027 7.94264 7.96790 8.00974 Alpha virt. eigenvalues -- 8.01103 8.02052 8.03365 8.05058 8.06490 Alpha virt. eigenvalues -- 8.07216 8.09426 8.13754 8.16737 8.19702 Alpha virt. eigenvalues -- 8.20040 8.23182 8.23991 8.27784 8.30475 Alpha virt. eigenvalues -- 8.32303 8.34043 8.38260 8.41492 8.42869 Alpha virt. eigenvalues -- 8.45540 8.46094 8.50785 8.52124 8.54687 Alpha virt. eigenvalues -- 8.55787 8.59432 8.61291 8.67180 8.69661 Alpha virt. eigenvalues -- 8.70715 8.76637 8.82972 8.84060 8.85961 Alpha virt. eigenvalues -- 8.86715 8.87989 8.89779 8.90023 8.93084 Alpha virt. eigenvalues -- 8.95771 8.96671 9.01135 9.08641 9.09599 Alpha virt. eigenvalues -- 9.14610 9.15902 9.36055 9.40327 9.42728 Alpha virt. eigenvalues -- 9.53058 9.65858 9.70674 9.71717 9.76869 Alpha virt. eigenvalues -- 9.78689 9.89042 9.89733 9.93849 9.95866 Alpha virt. eigenvalues -- 10.03557 10.07383 10.24885 10.39712 10.40577 Alpha virt. eigenvalues -- 10.48217 10.55864 10.65381 10.70922 10.92286 Alpha virt. eigenvalues -- 11.27432 11.39934 11.67704 11.77410 11.77655 Alpha virt. eigenvalues -- 11.91514 12.02251 12.15329 13.30974 14.64366 Alpha virt. eigenvalues -- 15.15203 24.72490 28.74028 29.01950 29.10883 Alpha virt. eigenvalues -- 29.16993 38.27975 84.14553 148.08697 197.59681 Alpha virt. eigenvalues -- 451.16160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603783 0.316452 0.353882 -0.004906 -0.000590 -0.000590 2 H 0.316452 0.493570 -0.008817 0.058070 -0.005552 -0.005552 3 H 0.353882 -0.008817 0.593993 0.006056 -0.000167 -0.000167 4 N -0.004906 0.058070 0.006056 6.649149 0.301103 0.301103 5 H -0.000590 -0.005552 -0.000167 0.301103 0.575737 0.006101 6 H -0.000590 -0.005552 -0.000167 0.301103 0.006101 0.575737 7 C 0.003473 -0.012446 -0.001014 0.273027 -0.041669 -0.041669 8 H 0.000289 0.002005 0.000024 -0.055278 0.002712 0.002712 9 H 0.001006 -0.000088 0.000072 -0.053787 -0.013809 -0.001220 10 H 0.001006 -0.000088 0.000072 -0.053787 -0.001220 -0.013809 7 8 9 10 1 S 0.003473 0.000289 0.001006 0.001006 2 H -0.012446 0.002005 -0.000088 -0.000088 3 H -0.001014 0.000024 0.000072 0.000072 4 N 0.273027 -0.055278 -0.053787 -0.053787 5 H -0.041669 0.002712 -0.013809 -0.001220 6 H -0.041669 0.002712 -0.001220 -0.013809 7 C 4.610118 0.394983 0.416034 0.416034 8 H 0.394983 0.648344 -0.016865 -0.016865 9 H 0.416034 -0.016865 0.632746 -0.014225 10 H 0.416034 -0.016865 -0.014225 0.632746 Mulliken charges: 1 1 S -0.273807 2 H 0.162445 3 H 0.056067 4 N -0.420751 5 H 0.177354 6 H 0.177354 7 C -0.016871 8 H 0.037938 9 H 0.050136 10 H 0.050136 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.055295 4 N -0.066043 7 C 0.121338 APT charges: 1 1 S -0.270441 2 H 0.275636 3 H 0.036175 4 N -0.506996 5 H 0.123961 6 H 0.123961 7 C 0.298472 8 H -0.066054 9 H -0.007358 10 H -0.007358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041371 4 N -0.259073 7 C 0.217703 Electronic spatial extent (au): = 547.5642 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5544 Y= -1.6408 Z= -0.0000 Tot= 3.0360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4044 YY= -26.1239 ZZ= -29.5671 XY= 0.2680 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2941 YY= 1.5745 ZZ= -1.8686 XY= 0.2680 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3989 YYY= 5.8775 ZZZ= -0.0000 XYY= 2.8122 XXY= -5.7163 XXZ= -0.0000 XZZ= 6.7265 YZZ= -5.4419 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1398 YYYY= -421.6272 ZZZZ= -51.2032 XXXY= 115.9127 XXXZ= -0.0000 YYYX= 113.6434 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.7110 XXZZ= -48.0396 YYZZ= -88.5261 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4412 N-N= 1.020313376615D+02 E-N=-1.377064452049D+03 KE= 4.941802528590D+02 Exact polarizability: 54.056 -5.375 58.995 0.000 0.000 48.333 Approx polarizability: 73.968 -2.927 76.511 0.000 0.000 67.515 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000042453 -0.000006210 0.000000000 2 1 -0.000014851 -0.000012096 0.000000000 3 1 -0.000014183 0.000008481 -0.000000000 4 7 -0.001056386 0.000551105 -0.000000000 5 1 0.000045863 -0.000163749 -0.000069339 6 1 0.000045863 -0.000163749 0.000069339 7 6 0.001317291 -0.000635844 0.000000000 8 1 -0.000437326 -0.000348921 -0.000000000 9 1 0.000035637 0.000385491 -0.000074487 10 1 0.000035637 0.000385491 0.000074487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317291 RMS 0.000376519 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0591040594 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0549464508 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.30D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000079 0.000022 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000040 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361848815 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44625646D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.93D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.45D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.79D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83209 -14.31916 -10.20168 -7.91461 -5.87748 Alpha occ. eigenvalues -- -5.87442 -5.86961 -0.89714 -0.71717 -0.67853 Alpha occ. eigenvalues -- -0.51274 -0.46402 -0.43156 -0.41149 -0.38670 Alpha occ. eigenvalues -- -0.34807 -0.26267 -0.24368 Alpha virt. eigenvalues -- -0.01357 0.01101 0.01253 0.03068 0.03131 Alpha virt. eigenvalues -- 0.04474 0.05579 0.06002 0.08120 0.08557 Alpha virt. eigenvalues -- 0.09860 0.09969 0.10671 0.11815 0.13126 Alpha virt. eigenvalues -- 0.14247 0.14745 0.14999 0.16172 0.17406 Alpha virt. eigenvalues -- 0.18804 0.19289 0.19666 0.20499 0.20912 Alpha virt. eigenvalues -- 0.21658 0.22712 0.24159 0.25729 0.25829 Alpha virt. eigenvalues -- 0.26403 0.26699 0.27578 0.28359 0.28723 Alpha virt. eigenvalues -- 0.29345 0.30013 0.30739 0.31112 0.31612 Alpha virt. eigenvalues -- 0.31963 0.33515 0.35104 0.35462 0.36144 Alpha virt. eigenvalues -- 0.37196 0.37229 0.37517 0.38753 0.39651 Alpha virt. eigenvalues -- 0.40391 0.41792 0.43675 0.45322 0.46089 Alpha virt. eigenvalues -- 0.47153 0.47226 0.49543 0.50046 0.50785 Alpha virt. eigenvalues -- 0.51861 0.53205 0.53840 0.56515 0.56900 Alpha virt. eigenvalues -- 0.59961 0.61761 0.62935 0.65534 0.68899 Alpha virt. eigenvalues -- 0.69397 0.69867 0.73538 0.77452 0.78026 Alpha virt. eigenvalues -- 0.80341 0.80950 0.82206 0.83601 0.83727 Alpha virt. eigenvalues -- 0.85229 0.85925 0.88719 0.90381 0.94598 Alpha virt. eigenvalues -- 0.95384 0.95997 0.98569 0.98825 1.00125 Alpha virt. eigenvalues -- 1.02898 1.05482 1.05981 1.06660 1.07956 Alpha virt. eigenvalues -- 1.09198 1.09717 1.10693 1.13122 1.14543 Alpha virt. eigenvalues -- 1.15435 1.16753 1.17092 1.18069 1.19579 Alpha virt. eigenvalues -- 1.20636 1.21926 1.22569 1.25421 1.26076 Alpha virt. eigenvalues -- 1.27894 1.31171 1.31430 1.32216 1.32390 Alpha virt. eigenvalues -- 1.35629 1.37301 1.43727 1.43758 1.44860 Alpha virt. eigenvalues -- 1.46656 1.50562 1.53254 1.56605 1.60783 Alpha virt. eigenvalues -- 1.69268 1.69469 1.77139 1.78438 1.84192 Alpha virt. eigenvalues -- 1.85099 1.89542 1.91106 1.93413 1.98691 Alpha virt. eigenvalues -- 2.00200 2.01284 2.02789 2.07363 2.10325 Alpha virt. eigenvalues -- 2.13838 2.14986 2.16454 2.19645 2.22498 Alpha virt. eigenvalues -- 2.23756 2.26412 2.27917 2.29825 2.30479 Alpha virt. eigenvalues -- 2.32221 2.33661 2.37303 2.38021 2.41808 Alpha virt. eigenvalues -- 2.42258 2.43399 2.47590 2.48413 2.49666 Alpha virt. eigenvalues -- 2.50117 2.54030 2.56122 2.56960 2.57571 Alpha virt. eigenvalues -- 2.61999 2.63058 2.64379 2.68003 2.69136 Alpha virt. eigenvalues -- 2.70545 2.71434 2.74672 2.80163 2.80411 Alpha virt. eigenvalues -- 2.80913 2.82367 2.82503 2.85057 2.88377 Alpha virt. eigenvalues -- 2.88614 2.90735 2.92173 2.92669 2.94405 Alpha virt. eigenvalues -- 2.94453 2.98445 3.01035 3.01361 3.05072 Alpha virt. eigenvalues -- 3.07240 3.08629 3.09618 3.13338 3.14300 Alpha virt. eigenvalues -- 3.14933 3.19323 3.19902 3.22184 3.25495 Alpha virt. eigenvalues -- 3.25946 3.28282 3.31361 3.31560 3.33903 Alpha virt. eigenvalues -- 3.35967 3.38997 3.39606 3.39948 3.45853 Alpha virt. eigenvalues -- 3.46731 3.51354 3.52188 3.52873 3.54217 Alpha virt. eigenvalues -- 3.58330 3.63315 3.70078 3.73569 3.77825 Alpha virt. eigenvalues -- 3.78861 3.79350 3.85754 3.87113 3.89651 Alpha virt. eigenvalues -- 3.96173 3.96685 3.99954 4.03690 4.07543 Alpha virt. eigenvalues -- 4.11772 4.14783 4.16881 4.29040 4.29217 Alpha virt. eigenvalues -- 4.31511 4.37159 4.39390 4.45924 4.53168 Alpha virt. eigenvalues -- 4.70365 5.03334 5.07642 5.16404 5.34761 Alpha virt. eigenvalues -- 5.39397 5.41077 5.48773 5.57566 5.70884 Alpha virt. eigenvalues -- 5.73099 5.80296 5.80628 5.81046 5.82271 Alpha virt. eigenvalues -- 5.82522 5.85171 5.88950 5.91233 5.93482 Alpha virt. eigenvalues -- 5.93681 5.96967 6.00423 6.07003 6.11191 Alpha virt. eigenvalues -- 6.15477 6.16377 6.19395 6.22077 6.23300 Alpha virt. eigenvalues -- 6.24902 6.30787 6.34721 6.34979 6.36674 Alpha virt. eigenvalues -- 6.44224 6.48426 6.49737 6.52991 6.54235 Alpha virt. eigenvalues -- 6.58366 6.59694 6.61173 6.66068 6.71831 Alpha virt. eigenvalues -- 6.72155 6.77742 6.83372 6.85568 6.86097 Alpha virt. eigenvalues -- 6.92168 6.94003 6.97659 7.06063 7.06703 Alpha virt. eigenvalues -- 7.11636 7.14732 7.17172 7.22901 7.24316 Alpha virt. eigenvalues -- 7.24412 7.32261 7.36547 7.37174 7.44605 Alpha virt. eigenvalues -- 7.45682 7.47766 7.47933 7.50953 7.56381 Alpha virt. eigenvalues -- 7.57978 7.59723 7.60388 7.65084 7.74246 Alpha virt. eigenvalues -- 7.74946 7.76937 7.77434 7.78864 7.85300 Alpha virt. eigenvalues -- 7.91671 7.92442 7.94494 7.96703 8.00788 Alpha virt. eigenvalues -- 8.00985 8.01983 8.03334 8.05053 8.06874 Alpha virt. eigenvalues -- 8.07186 8.09769 8.14104 8.16668 8.20185 Alpha virt. eigenvalues -- 8.20696 8.23287 8.23959 8.27777 8.30340 Alpha virt. eigenvalues -- 8.32113 8.34452 8.38191 8.41314 8.42979 Alpha virt. eigenvalues -- 8.45175 8.46161 8.50915 8.52123 8.54849 Alpha virt. eigenvalues -- 8.56028 8.59230 8.61289 8.67089 8.70318 Alpha virt. eigenvalues -- 8.70501 8.76806 8.82849 8.84063 8.85879 Alpha virt. eigenvalues -- 8.86783 8.88214 8.89360 8.89557 8.93229 Alpha virt. eigenvalues -- 8.95796 8.97153 9.01071 9.08481 9.09258 Alpha virt. eigenvalues -- 9.14856 9.15741 9.37250 9.40218 9.44521 Alpha virt. eigenvalues -- 9.53251 9.66129 9.70474 9.71756 9.77041 Alpha virt. eigenvalues -- 9.78668 9.88888 9.89825 9.93401 9.95613 Alpha virt. eigenvalues -- 10.03045 10.07571 10.25008 10.39560 10.40619 Alpha virt. eigenvalues -- 10.47440 10.56701 10.65809 10.70976 10.92138 Alpha virt. eigenvalues -- 11.27495 11.39594 11.67678 11.77265 11.77592 Alpha virt. eigenvalues -- 11.91024 12.02519 12.15245 13.31118 14.64388 Alpha virt. eigenvalues -- 15.14680 24.72527 28.74028 29.02116 29.10871 Alpha virt. eigenvalues -- 29.17040 38.27924 84.14589 148.08862 197.59638 Alpha virt. eigenvalues -- 451.16222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603870 0.316305 0.353848 -0.005199 -0.000544 -0.000544 2 H 0.316305 0.493150 -0.008772 0.058195 -0.005594 -0.005594 3 H 0.353848 -0.008772 0.593862 0.006063 -0.000174 -0.000174 4 N -0.005199 0.058195 0.006063 6.655069 0.299242 0.299242 5 H -0.000544 -0.005594 -0.000174 0.299242 0.577830 0.006101 6 H -0.000544 -0.005594 -0.000174 0.299242 0.006101 0.577830 7 C 0.003550 -0.012558 -0.001027 0.270412 -0.041414 -0.041414 8 H 0.000272 0.001990 0.000023 -0.053571 0.002593 0.002593 9 H 0.001072 -0.000248 0.000073 -0.054702 -0.014150 -0.001269 10 H 0.001072 -0.000248 0.000073 -0.054702 -0.001269 -0.014150 7 8 9 10 1 S 0.003550 0.000272 0.001072 0.001072 2 H -0.012558 0.001990 -0.000248 -0.000248 3 H -0.001027 0.000023 0.000073 0.000073 4 N 0.270412 -0.053571 -0.054702 -0.054702 5 H -0.041414 0.002593 -0.014150 -0.001269 6 H -0.041414 0.002593 -0.001269 -0.014150 7 C 4.611993 0.396836 0.415877 0.415877 8 H 0.396836 0.645194 -0.017328 -0.017328 9 H 0.415877 -0.017328 0.634258 -0.012993 10 H 0.415877 -0.017328 -0.012993 0.634258 Mulliken charges: 1 1 S -0.273702 2 H 0.163374 3 H 0.056205 4 N -0.420049 5 H 0.177378 6 H 0.177378 7 C -0.018132 8 H 0.038726 9 H 0.049410 10 H 0.049410 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054122 4 N -0.065293 7 C 0.119415 APT charges: 1 1 S -0.270054 2 H 0.275375 3 H 0.036160 4 N -0.502724 5 H 0.122554 6 H 0.122554 7 C 0.297036 8 H -0.065260 9 H -0.007821 10 H -0.007821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041481 4 N -0.257616 7 C 0.216134 Electronic spatial extent (au): = 547.4495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5601 Y= -1.6438 Z= 0.0000 Tot= 3.0424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3954 YY= -26.0981 ZZ= -29.5883 XY= 0.2334 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2985 YY= 1.5959 ZZ= -1.8944 XY= 0.2334 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4310 YYY= 5.7698 ZZZ= 0.0000 XYY= 2.8941 XXY= -5.7579 XXZ= -0.0000 XZZ= 6.7081 YZZ= -5.4053 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9296 YYYY= -421.0171 ZZZZ= -51.2164 XXXY= 115.8409 XXXZ= 0.0000 YYYX= 113.4226 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6301 XXZZ= -48.0544 YYZZ= -88.6109 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4401 N-N= 1.020549464508D+02 E-N=-1.377112348493D+03 KE= 4.941830947967D+02 Exact polarizability: 54.021 -5.356 58.987 -0.000 0.000 48.328 Approx polarizability: 73.912 -2.908 76.531 -0.000 -0.000 67.525 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042473 0.000005477 -0.000000000 2 1 0.000014409 0.000012572 -0.000000000 3 1 0.000014479 -0.000008078 0.000000000 4 7 0.001070553 -0.000548316 0.000000000 5 1 -0.000049044 0.000166274 0.000067241 6 1 -0.000049044 0.000166274 -0.000067241 7 6 -0.001324972 0.000621451 -0.000000000 8 1 0.000427080 0.000360463 0.000000000 9 1 -0.000030494 -0.000388059 0.000068246 10 1 -0.000030494 -0.000388059 -0.000068246 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324972 RMS 0.000377924 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 11 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0440410104 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0398877151 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000235 0.000102 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361847717 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44760489D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.94D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.60D+00 6.83D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.26D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.22D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-06 1.47D-04. 21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.80D-09 6.53D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.96D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.78D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83217 -14.31891 -10.20170 -7.91468 -5.87753 Alpha occ. eigenvalues -- -5.87451 -5.86967 -0.89677 -0.71725 -0.67849 Alpha occ. eigenvalues -- -0.51277 -0.46341 -0.43136 -0.41100 -0.38704 Alpha occ. eigenvalues -- -0.34891 -0.26212 -0.24370 Alpha virt. eigenvalues -- -0.01353 0.01101 0.01247 0.03067 0.03098 Alpha virt. eigenvalues -- 0.04476 0.05565 0.06008 0.08123 0.08571 Alpha virt. eigenvalues -- 0.09895 0.09966 0.10665 0.11788 0.13124 Alpha virt. eigenvalues -- 0.14281 0.14762 0.14990 0.16175 0.17402 Alpha virt. eigenvalues -- 0.18775 0.19300 0.19660 0.20487 0.20920 Alpha virt. eigenvalues -- 0.21667 0.22697 0.24155 0.25760 0.25818 Alpha virt. eigenvalues -- 0.26410 0.26730 0.27582 0.28351 0.28752 Alpha virt. eigenvalues -- 0.29364 0.29993 0.30737 0.31106 0.31595 Alpha virt. eigenvalues -- 0.31957 0.33500 0.35082 0.35485 0.36144 Alpha virt. eigenvalues -- 0.37193 0.37263 0.37496 0.38751 0.39678 Alpha virt. eigenvalues -- 0.40406 0.41729 0.43684 0.45301 0.46086 Alpha virt. eigenvalues -- 0.47141 0.47172 0.49513 0.50128 0.50783 Alpha virt. eigenvalues -- 0.51875 0.53140 0.53826 0.56451 0.56916 Alpha virt. eigenvalues -- 0.59971 0.61734 0.62925 0.65515 0.68815 Alpha virt. eigenvalues -- 0.69478 0.69814 0.73490 0.77451 0.78040 Alpha virt. eigenvalues -- 0.80362 0.80943 0.82287 0.83585 0.83651 Alpha virt. eigenvalues -- 0.85175 0.85866 0.88698 0.90408 0.94637 Alpha virt. eigenvalues -- 0.95392 0.96028 0.98547 0.98844 1.00162 Alpha virt. eigenvalues -- 1.02862 1.05386 1.06080 1.06636 1.07940 Alpha virt. eigenvalues -- 1.09251 1.09732 1.10700 1.13141 1.14583 Alpha virt. eigenvalues -- 1.15391 1.16761 1.17018 1.18037 1.19526 Alpha virt. eigenvalues -- 1.20592 1.21989 1.22537 1.25367 1.26206 Alpha virt. eigenvalues -- 1.27903 1.31178 1.31463 1.32164 1.32364 Alpha virt. eigenvalues -- 1.35535 1.37232 1.43626 1.43775 1.44817 Alpha virt. eigenvalues -- 1.46624 1.50547 1.53224 1.56503 1.60772 Alpha virt. eigenvalues -- 1.69301 1.69367 1.77133 1.78474 1.84106 Alpha virt. eigenvalues -- 1.85192 1.89684 1.91050 1.93439 1.98948 Alpha virt. eigenvalues -- 2.00089 2.01212 2.02979 2.07380 2.10285 Alpha virt. eigenvalues -- 2.13654 2.14971 2.16222 2.19514 2.22456 Alpha virt. eigenvalues -- 2.23626 2.26486 2.27771 2.29672 2.30533 Alpha virt. eigenvalues -- 2.32283 2.33729 2.37240 2.38036 2.41709 Alpha virt. eigenvalues -- 2.42317 2.43324 2.47623 2.48295 2.49848 Alpha virt. eigenvalues -- 2.50309 2.54035 2.56094 2.56939 2.57598 Alpha virt. eigenvalues -- 2.61917 2.63170 2.64296 2.68233 2.69155 Alpha virt. eigenvalues -- 2.70429 2.71224 2.74626 2.80149 2.80395 Alpha virt. eigenvalues -- 2.81179 2.82468 2.82491 2.85041 2.88352 Alpha virt. eigenvalues -- 2.88483 2.90539 2.92069 2.92599 2.94358 Alpha virt. eigenvalues -- 2.94393 2.98479 3.00893 3.01452 3.05205 Alpha virt. eigenvalues -- 3.07117 3.08645 3.09738 3.13262 3.14294 Alpha virt. eigenvalues -- 3.15021 3.19159 3.19533 3.22345 3.25460 Alpha virt. eigenvalues -- 3.25836 3.28621 3.31376 3.31491 3.33726 Alpha virt. eigenvalues -- 3.35942 3.38809 3.39456 3.39945 3.45966 Alpha virt. eigenvalues -- 3.46686 3.51312 3.52315 3.52849 3.54050 Alpha virt. eigenvalues -- 3.58194 3.63350 3.69889 3.73474 3.77845 Alpha virt. eigenvalues -- 3.78958 3.79432 3.85555 3.87094 3.89594 Alpha virt. eigenvalues -- 3.96167 3.96519 4.00266 4.03757 4.07594 Alpha virt. eigenvalues -- 4.11694 4.14754 4.16685 4.28986 4.29194 Alpha virt. eigenvalues -- 4.31114 4.37402 4.39367 4.45861 4.53035 Alpha virt. eigenvalues -- 4.70378 5.03268 5.07569 5.16527 5.34665 Alpha virt. eigenvalues -- 5.39269 5.40989 5.48888 5.57345 5.71012 Alpha virt. eigenvalues -- 5.73136 5.80253 5.80638 5.80935 5.82309 Alpha virt. eigenvalues -- 5.82822 5.85356 5.88788 5.91170 5.93644 Alpha virt. eigenvalues -- 5.93715 5.96937 6.00484 6.06839 6.11329 Alpha virt. eigenvalues -- 6.15983 6.16383 6.19357 6.22256 6.22486 Alpha virt. eigenvalues -- 6.25020 6.30949 6.34740 6.34843 6.36588 Alpha virt. eigenvalues -- 6.44386 6.48228 6.50445 6.52939 6.54653 Alpha virt. eigenvalues -- 6.57886 6.59794 6.61030 6.66113 6.71639 Alpha virt. eigenvalues -- 6.72211 6.77442 6.83296 6.85556 6.85990 Alpha virt. eigenvalues -- 6.91984 6.94423 6.97636 7.06349 7.06454 Alpha virt. eigenvalues -- 7.11549 7.14417 7.17133 7.22775 7.24264 Alpha virt. eigenvalues -- 7.24494 7.32144 7.36821 7.37186 7.44763 Alpha virt. eigenvalues -- 7.45752 7.47687 7.47939 7.50754 7.56143 Alpha virt. eigenvalues -- 7.57904 7.59851 7.60303 7.64956 7.74010 Alpha virt. eigenvalues -- 7.75066 7.76921 7.77348 7.78808 7.85391 Alpha virt. eigenvalues -- 7.91672 7.92229 7.94280 7.96881 8.00964 Alpha virt. eigenvalues -- 8.01091 8.01934 8.03251 8.05005 8.06759 Alpha virt. eigenvalues -- 8.07205 8.09696 8.13893 8.16818 8.20339 Alpha virt. eigenvalues -- 8.20350 8.23139 8.23808 8.27767 8.30398 Alpha virt. eigenvalues -- 8.32197 8.34254 8.38338 8.41401 8.42941 Alpha virt. eigenvalues -- 8.45361 8.46148 8.50851 8.52104 8.54782 Alpha virt. eigenvalues -- 8.56046 8.59378 8.61669 8.66663 8.69940 Alpha virt. eigenvalues -- 8.70589 8.76758 8.82887 8.84118 8.85775 Alpha virt. eigenvalues -- 8.86788 8.88000 8.89564 8.89795 8.93062 Alpha virt. eigenvalues -- 8.95919 8.96880 9.01043 9.08581 9.09295 Alpha virt. eigenvalues -- 9.14716 9.15787 9.36646 9.40356 9.43665 Alpha virt. eigenvalues -- 9.53055 9.65964 9.70588 9.71707 9.76800 Alpha virt. eigenvalues -- 9.78660 9.88960 9.89791 9.93633 9.95726 Alpha virt. eigenvalues -- 10.03306 10.07477 10.24969 10.39705 10.40222 Alpha virt. eigenvalues -- 10.47824 10.56319 10.65606 10.70964 10.92253 Alpha virt. eigenvalues -- 11.27471 11.39750 11.67713 11.77344 11.77626 Alpha virt. eigenvalues -- 11.91272 12.02391 12.15187 13.31046 14.64366 Alpha virt. eigenvalues -- 15.14927 24.72330 28.74014 29.02056 29.11219 Alpha virt. eigenvalues -- 29.16587 38.27952 84.14415 148.08802 197.59658 Alpha virt. eigenvalues -- 451.15937 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.602579 0.316622 0.353853 -0.004936 -0.000614 -0.000614 2 H 0.316622 0.494424 -0.009224 0.057625 -0.005614 -0.005614 3 H 0.353853 -0.009224 0.594670 0.006118 -0.000166 -0.000166 4 N -0.004936 0.057625 0.006118 6.651033 0.300460 0.300460 5 H -0.000614 -0.005614 -0.000166 0.300460 0.576868 0.006009 6 H -0.000614 -0.005614 -0.000166 0.300460 0.006009 0.576868 7 C 0.003513 -0.012233 -0.001044 0.272618 -0.041595 -0.041595 8 H 0.000278 0.001986 0.000024 -0.054450 0.002563 0.002563 9 H 0.001069 -0.000148 0.000075 -0.054206 -0.013969 -0.001271 10 H 0.001069 -0.000148 0.000075 -0.054206 -0.001271 -0.013969 7 8 9 10 1 S 0.003513 0.000278 0.001069 0.001069 2 H -0.012233 0.001986 -0.000148 -0.000148 3 H -0.001044 0.000024 0.000075 0.000075 4 N 0.272618 -0.054450 -0.054206 -0.054206 5 H -0.041595 0.002563 -0.013969 -0.001271 6 H -0.041595 0.002563 -0.001271 -0.013969 7 C 4.610391 0.395879 0.415773 0.415773 8 H 0.395879 0.646906 -0.017037 -0.017037 9 H 0.415773 -0.017037 0.633458 -0.013606 10 H 0.415773 -0.017037 -0.013606 0.633458 Mulliken charges: 1 1 S -0.272819 2 H 0.162324 3 H 0.055785 4 N -0.420516 5 H 0.177328 6 H 0.177328 7 C -0.017480 8 H 0.038326 9 H 0.049862 10 H 0.049862 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054710 4 N -0.065860 7 C 0.120570 APT charges: 1 1 S -0.269637 2 H 0.274725 3 H 0.036301 4 N -0.504517 5 H 0.123266 6 H 0.123266 7 C 0.297570 8 H -0.065702 9 H -0.007637 10 H -0.007637 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041390 4 N -0.257985 7 C 0.216595 Electronic spatial extent (au): = 547.4865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5527 Y= -1.6398 Z= 0.0000 Tot= 3.0340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3783 YY= -26.1362 ZZ= -29.5782 XY= 0.2622 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3193 YY= 1.5614 ZZ= -1.8807 XY= 0.2622 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3120 YYY= 5.7185 ZZZ= 0.0000 XYY= 2.8900 XXY= -5.7078 XXZ= 0.0000 XZZ= 6.7079 YZZ= -5.4220 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.8884 YYYY= -421.7064 ZZZZ= -51.2082 XXXY= 115.7857 XXXZ= -0.0000 YYYX= 113.6701 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6780 XXZZ= -48.0421 YYZZ= -88.5711 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4295 N-N= 1.020398877151D+02 E-N=-1.377082564430D+03 KE= 4.941816700222D+02 Exact polarizability: 54.047 -5.354 58.977 -0.000 0.000 48.325 Approx polarizability: 74.039 -2.877 76.473 -0.000 -0.000 67.506 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000977551 0.000310798 -0.000000000 2 1 -0.000444593 -0.000717756 0.000000000 3 1 -0.000598217 0.000339140 0.000000000 4 7 0.000075724 0.000033002 -0.000000000 5 1 0.000007389 -0.000025212 -0.000000164 6 1 0.000007389 -0.000025212 0.000000164 7 6 -0.000044151 0.000089714 0.000000000 8 1 0.000014871 0.000019211 -0.000000000 9 1 0.000002018 -0.000011843 0.000005278 10 1 0.000002018 -0.000011843 -0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977551 RMS 0.000274290 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0504551667 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0462960761 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000235 -0.000102 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000028 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361847724 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44608152D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.98D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.51D+00 6.92D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.20D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 3.97D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.09D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.58D-09 7.07D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.53D-15 7.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83199 -14.31909 -10.20183 -7.91452 -5.87741 Alpha occ. eigenvalues -- -5.87431 -5.86953 -0.89697 -0.71704 -0.67864 Alpha occ. eigenvalues -- -0.51293 -0.46378 -0.43220 -0.41215 -0.38721 Alpha occ. eigenvalues -- -0.34717 -0.26224 -0.24362 Alpha virt. eigenvalues -- -0.01358 0.01104 0.01255 0.03066 0.03161 Alpha virt. eigenvalues -- 0.04476 0.05583 0.06004 0.08122 0.08557 Alpha virt. eigenvalues -- 0.09818 0.09953 0.10674 0.11842 0.13136 Alpha virt. eigenvalues -- 0.14228 0.14757 0.14971 0.16164 0.17408 Alpha virt. eigenvalues -- 0.18814 0.19285 0.19667 0.20499 0.20920 Alpha virt. eigenvalues -- 0.21654 0.22715 0.24163 0.25696 0.25822 Alpha virt. eigenvalues -- 0.26395 0.26719 0.27602 0.28349 0.28698 Alpha virt. eigenvalues -- 0.29357 0.30019 0.30740 0.31100 0.31619 Alpha virt. eigenvalues -- 0.31958 0.33512 0.35100 0.35479 0.36126 Alpha virt. eigenvalues -- 0.37196 0.37264 0.37497 0.38714 0.39656 Alpha virt. eigenvalues -- 0.40386 0.41795 0.43682 0.45304 0.46078 Alpha virt. eigenvalues -- 0.47153 0.47256 0.49493 0.50119 0.50800 Alpha virt. eigenvalues -- 0.51878 0.53313 0.53835 0.56547 0.56906 Alpha virt. eigenvalues -- 0.59917 0.61743 0.62949 0.65563 0.68806 Alpha virt. eigenvalues -- 0.69404 0.69933 0.73517 0.77373 0.78021 Alpha virt. eigenvalues -- 0.80362 0.80991 0.82139 0.83619 0.83861 Alpha virt. eigenvalues -- 0.85164 0.86075 0.88696 0.90374 0.94556 Alpha virt. eigenvalues -- 0.95441 0.95974 0.98594 0.98889 1.00134 Alpha virt. eigenvalues -- 1.02868 1.05503 1.05962 1.06617 1.07981 Alpha virt. eigenvalues -- 1.09192 1.09716 1.10657 1.13100 1.14520 Alpha virt. eigenvalues -- 1.15490 1.16734 1.17069 1.18068 1.19533 Alpha virt. eigenvalues -- 1.20688 1.21969 1.22596 1.25413 1.26200 Alpha virt. eigenvalues -- 1.27910 1.31210 1.31404 1.32170 1.32371 Alpha virt. eigenvalues -- 1.35638 1.37341 1.43633 1.43774 1.44864 Alpha virt. eigenvalues -- 1.46774 1.50642 1.53161 1.56696 1.60834 Alpha virt. eigenvalues -- 1.69282 1.69542 1.77135 1.78459 1.84306 Alpha virt. eigenvalues -- 1.85187 1.89529 1.90769 1.93413 1.98471 Alpha virt. eigenvalues -- 2.00182 2.01526 2.02756 2.07542 2.10382 Alpha virt. eigenvalues -- 2.13907 2.14994 2.16614 2.19802 2.22453 Alpha virt. eigenvalues -- 2.23555 2.26309 2.27853 2.29695 2.30432 Alpha virt. eigenvalues -- 2.32206 2.33692 2.37247 2.38048 2.41757 Alpha virt. eigenvalues -- 2.42276 2.43489 2.47596 2.48566 2.49796 Alpha virt. eigenvalues -- 2.50295 2.53990 2.55953 2.56982 2.57710 Alpha virt. eigenvalues -- 2.62178 2.62911 2.64464 2.67838 2.69185 Alpha virt. eigenvalues -- 2.70650 2.71703 2.74640 2.80158 2.80427 Alpha virt. eigenvalues -- 2.80688 2.82447 2.82461 2.85063 2.88345 Alpha virt. eigenvalues -- 2.88600 2.90603 2.92187 2.92566 2.94441 Alpha virt. eigenvalues -- 2.94531 2.98398 3.00849 3.01574 3.04953 Alpha virt. eigenvalues -- 3.07347 3.08541 3.09544 3.13208 3.14275 Alpha virt. eigenvalues -- 3.14853 3.19353 3.20212 3.22278 3.25471 Alpha virt. eigenvalues -- 3.26141 3.27901 3.31340 3.31671 3.34021 Alpha virt. eigenvalues -- 3.35913 3.39000 3.39490 3.39966 3.45667 Alpha virt. eigenvalues -- 3.46911 3.51417 3.52319 3.53027 3.54165 Alpha virt. eigenvalues -- 3.58381 3.63391 3.69989 3.73692 3.77737 Alpha virt. eigenvalues -- 3.78890 3.79438 3.85440 3.87090 3.89491 Alpha virt. eigenvalues -- 3.96295 3.96414 3.99517 4.03552 4.07483 Alpha virt. eigenvalues -- 4.11900 4.14989 4.16925 4.28996 4.29165 Alpha virt. eigenvalues -- 4.31568 4.37437 4.39448 4.46044 4.53158 Alpha virt. eigenvalues -- 4.70298 5.03618 5.07567 5.16540 5.34682 Alpha virt. eigenvalues -- 5.39246 5.40953 5.48824 5.57348 5.70997 Alpha virt. eigenvalues -- 5.73039 5.80185 5.80649 5.81032 5.82273 Alpha virt. eigenvalues -- 5.82331 5.84963 5.89079 5.91127 5.93629 Alpha virt. eigenvalues -- 5.93709 5.96937 6.00468 6.06826 6.11170 Alpha virt. eigenvalues -- 6.15066 6.16371 6.19339 6.22191 6.24071 Alpha virt. eigenvalues -- 6.24865 6.30943 6.34725 6.34799 6.36549 Alpha virt. eigenvalues -- 6.44445 6.48593 6.49099 6.53228 6.54511 Alpha virt. eigenvalues -- 6.59049 6.59592 6.61012 6.66147 6.71780 Alpha virt. eigenvalues -- 6.72175 6.77442 6.83567 6.85540 6.86199 Alpha virt. eigenvalues -- 6.91963 6.93548 6.97698 7.06402 7.07127 Alpha virt. eigenvalues -- 7.11846 7.14493 7.17114 7.22806 7.24310 Alpha virt. eigenvalues -- 7.24500 7.32466 7.36840 7.37161 7.44784 Alpha virt. eigenvalues -- 7.45714 7.47742 7.47937 7.50717 7.56532 Alpha virt. eigenvalues -- 7.57914 7.59910 7.60320 7.64934 7.73988 Alpha virt. eigenvalues -- 7.75057 7.76950 7.77336 7.78830 7.85330 Alpha virt. eigenvalues -- 7.91715 7.92247 7.94491 7.96593 8.00873 Alpha virt. eigenvalues -- 8.01000 8.02032 8.03424 8.05110 8.06629 Alpha virt. eigenvalues -- 8.07215 8.09437 8.13968 8.16581 8.19558 Alpha virt. eigenvalues -- 8.20388 8.23133 8.24381 8.27792 8.30441 Alpha virt. eigenvalues -- 8.32215 8.34239 8.38117 8.41399 8.42912 Alpha virt. eigenvalues -- 8.45364 8.46107 8.50857 8.52137 8.54763 Alpha virt. eigenvalues -- 8.55730 8.59287 8.60920 8.67586 8.70032 Alpha virt. eigenvalues -- 8.70649 8.76692 8.82947 8.83998 8.86071 Alpha virt. eigenvalues -- 8.86735 8.88197 8.89575 8.89771 8.93247 Alpha virt. eigenvalues -- 8.95628 8.96931 9.01158 9.08586 9.09579 Alpha virt. eigenvalues -- 9.14726 9.15924 9.36649 9.40176 9.43581 Alpha virt. eigenvalues -- 9.53252 9.66037 9.70572 9.71781 9.77113 Alpha virt. eigenvalues -- 9.78703 9.88986 9.89781 9.93615 9.95751 Alpha virt. eigenvalues -- 10.03288 10.07475 10.24913 10.39597 10.40982 Alpha virt. eigenvalues -- 10.47851 10.56263 10.65592 10.70892 10.92172 Alpha virt. eigenvalues -- 11.27458 11.39777 11.67671 11.77334 11.77615 Alpha virt. eigenvalues -- 11.91258 12.02388 12.15373 13.31074 14.64388 Alpha virt. eigenvalues -- 15.14963 24.72675 28.74042 29.02022 29.10538 Alpha virt. eigenvalues -- 29.17447 38.27955 84.14716 148.08773 197.59667 Alpha virt. eigenvalues -- 451.16426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.605087 0.316157 0.353860 -0.005171 -0.000518 -0.000518 2 H 0.316157 0.492278 -0.008350 0.058645 -0.005535 -0.005535 3 H 0.353860 -0.008350 0.593171 0.006003 -0.000176 -0.000176 4 N -0.005171 0.058645 0.006003 6.653217 0.299893 0.299893 5 H -0.000518 -0.005535 -0.000176 0.299893 0.576710 0.006179 6 H -0.000518 -0.005535 -0.000176 0.299893 0.006179 0.576710 7 C 0.003506 -0.012771 -0.000999 0.270815 -0.041486 -0.041486 8 H 0.000283 0.002008 0.000023 -0.054397 0.002746 0.002746 9 H 0.001008 -0.000188 0.000071 -0.054288 -0.013990 -0.001215 10 H 0.001008 -0.000188 0.000071 -0.054288 -0.001215 -0.013990 7 8 9 10 1 S 0.003506 0.000283 0.001008 0.001008 2 H -0.012771 0.002008 -0.000188 -0.000188 3 H -0.000999 0.000023 0.000071 0.000071 4 N 0.270815 -0.054397 -0.054288 -0.054288 5 H -0.041486 0.002746 -0.013990 -0.001215 6 H -0.041486 0.002746 -0.001215 -0.013990 7 C 4.611669 0.395938 0.416149 0.416149 8 H 0.395938 0.646631 -0.017160 -0.017160 9 H 0.416149 -0.017160 0.633529 -0.013616 10 H 0.416149 -0.017160 -0.013616 0.633529 Mulliken charges: 1 1 S -0.274702 2 H 0.163478 3 H 0.056504 4 N -0.420321 5 H 0.177392 6 H 0.177392 7 C -0.017484 8 H 0.038342 9 H 0.049699 10 H 0.049699 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054720 4 N -0.065537 7 C 0.120258 APT charges: 1 1 S -0.270895 2 H 0.276311 3 H 0.036050 4 N -0.505215 5 H 0.123247 6 H 0.123247 7 C 0.297961 8 H -0.065621 9 H -0.007542 10 H -0.007542 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041466 4 N -0.258721 7 C 0.217256 Electronic spatial extent (au): = 547.5273 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5618 Y= -1.6449 Z= -0.0000 Tot= 3.0444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4214 YY= -26.0859 ZZ= -29.5771 XY= 0.2393 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2734 YY= 1.6090 ZZ= -1.8823 XY= 0.2393 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5184 YYY= 5.9272 ZZZ= -0.0000 XYY= 2.8171 XXY= -5.7668 XXZ= -0.0000 XZZ= 6.7270 YZZ= -5.4257 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1811 YYYY= -420.9391 ZZZZ= -51.2112 XXXY= 115.9681 XXXZ= 0.0000 YYYX= 113.3943 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.6624 XXZZ= -48.0517 YYZZ= -88.5658 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4517 N-N= 1.020462960761D+02 E-N=-1.377094036679D+03 KE= 4.941816901943D+02 Exact polarizability: 54.030 -5.378 59.005 0.000 0.000 48.335 Approx polarizability: 73.843 -2.957 76.569 0.000 -0.000 67.534 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000966893 -0.000311260 0.000000000 2 1 0.000436998 0.000722548 -0.000000000 3 1 0.000594924 -0.000342427 -0.000000000 4 7 -0.000074652 -0.000033811 0.000000000 5 1 -0.000007825 0.000025429 0.000000275 6 1 -0.000007825 0.000025429 -0.000000275 7 6 0.000044337 -0.000089897 -0.000000000 8 1 -0.000014608 -0.000019589 0.000000000 9 1 -0.000002228 0.000011789 -0.000005083 10 1 -0.000002228 0.000011789 0.000005083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966893 RMS 0.000272954 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 12 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472703253 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431141363 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 0.000062 Rot= 1.000000 0.000166 -0.000204 0.000000 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361845958 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44581934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43178 -0.41160 -0.38710 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10670 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28725 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31608 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37195 0.37259 0.37499 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40395 0.41764 0.43681 0.45304 0.46081 Alpha virt. eigenvalues -- 0.47148 0.47215 0.49502 0.50124 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53226 0.53832 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68808 Alpha virt. eigenvalues -- 0.69443 0.69875 0.73502 0.77409 0.78033 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82215 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95414 0.96000 0.98563 0.98876 1.00148 Alpha virt. eigenvalues -- 1.02863 1.05443 1.06021 1.06631 1.07961 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15440 1.16744 1.17043 1.18051 1.19531 Alpha virt. eigenvalues -- 1.20641 1.21981 1.22566 1.25384 1.26210 Alpha virt. eigenvalues -- 1.27905 1.31193 1.31431 1.32162 1.32378 Alpha virt. eigenvalues -- 1.35591 1.37285 1.43624 1.43777 1.44843 Alpha virt. eigenvalues -- 1.46705 1.50584 1.53192 1.56604 1.60799 Alpha virt. eigenvalues -- 1.69273 1.69471 1.77119 1.78480 1.84200 Alpha virt. eigenvalues -- 1.85203 1.89605 1.90915 1.93427 1.98708 Alpha virt. eigenvalues -- 2.00150 2.01365 2.02863 2.07456 2.10332 Alpha virt. eigenvalues -- 2.13797 2.14971 2.16424 2.19651 2.22451 Alpha virt. eigenvalues -- 2.23586 2.26407 2.27744 2.29712 2.30496 Alpha virt. eigenvalues -- 2.32256 2.33710 2.37240 2.38049 2.41727 Alpha virt. eigenvalues -- 2.42307 2.43396 2.47609 2.48432 2.49814 Alpha virt. eigenvalues -- 2.50307 2.54017 2.56025 2.56953 2.57659 Alpha virt. eigenvalues -- 2.62045 2.63041 2.64379 2.68034 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74636 2.80157 2.80408 Alpha virt. eigenvalues -- 2.80936 2.82446 2.82485 2.85054 2.88348 Alpha virt. eigenvalues -- 2.88541 2.90571 2.92113 2.92592 2.94361 Alpha virt. eigenvalues -- 2.94498 2.98433 3.00867 3.01525 3.05080 Alpha virt. eigenvalues -- 3.07231 3.08593 3.09626 3.13246 3.14289 Alpha virt. eigenvalues -- 3.14937 3.19246 3.19879 3.22309 3.25476 Alpha virt. eigenvalues -- 3.25995 3.28269 3.31348 3.31584 3.33877 Alpha virt. eigenvalues -- 3.35915 3.38893 3.39482 3.39962 3.45823 Alpha virt. eigenvalues -- 3.46799 3.51353 3.52315 3.52948 3.54112 Alpha virt. eigenvalues -- 3.58289 3.63374 3.69941 3.73584 3.77788 Alpha virt. eigenvalues -- 3.78905 3.79450 3.85501 3.87089 3.89543 Alpha virt. eigenvalues -- 3.96150 3.96552 3.99914 4.03627 4.07542 Alpha virt. eigenvalues -- 4.11795 4.14863 4.16796 4.28939 4.29243 Alpha virt. eigenvalues -- 4.31366 4.37419 4.39380 4.45957 4.53096 Alpha virt. eigenvalues -- 4.70332 5.03438 5.07566 5.16534 5.34673 Alpha virt. eigenvalues -- 5.39255 5.40978 5.48859 5.57355 5.70995 Alpha virt. eigenvalues -- 5.73090 5.80205 5.80653 5.81016 5.82291 Alpha virt. eigenvalues -- 5.82546 5.85158 5.88944 5.91144 5.93628 Alpha virt. eigenvalues -- 5.93716 5.96944 6.00475 6.06833 6.11256 Alpha virt. eigenvalues -- 6.15503 6.16374 6.19345 6.22214 6.23276 Alpha virt. eigenvalues -- 6.24932 6.30936 6.34679 6.34874 6.36578 Alpha virt. eigenvalues -- 6.44411 6.48433 6.49804 6.53103 6.54577 Alpha virt. eigenvalues -- 6.58453 6.59654 6.61049 6.66163 6.71696 Alpha virt. eigenvalues -- 6.72198 6.77424 6.83421 6.85542 6.86094 Alpha virt. eigenvalues -- 6.91990 6.94037 6.97671 7.06341 7.06785 Alpha virt. eigenvalues -- 7.11682 7.14449 7.17119 7.22783 7.24048 Alpha virt. eigenvalues -- 7.24738 7.32309 7.36817 7.37184 7.44736 Alpha virt. eigenvalues -- 7.45771 7.47667 7.47991 7.50731 7.56345 Alpha virt. eigenvalues -- 7.57909 7.59845 7.60345 7.64945 7.73980 Alpha virt. eigenvalues -- 7.75067 7.76928 7.77363 7.78824 7.85364 Alpha virt. eigenvalues -- 7.91670 7.92261 7.94378 7.96744 8.00868 Alpha virt. eigenvalues -- 8.01095 8.01988 8.03348 8.05052 8.06711 Alpha virt. eigenvalues -- 8.07202 8.09573 8.13930 8.16711 8.19942 Alpha virt. eigenvalues -- 8.20372 8.23232 8.23975 8.27780 8.30420 Alpha virt. eigenvalues -- 8.32205 8.34246 8.38228 8.41391 8.42928 Alpha virt. eigenvalues -- 8.45352 8.46136 8.50846 8.52123 8.54760 Alpha virt. eigenvalues -- 8.55896 8.59330 8.61289 8.67122 8.69921 Alpha virt. eigenvalues -- 8.70672 8.76745 8.82918 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86748 8.88091 8.89382 8.89963 8.93162 Alpha virt. eigenvalues -- 8.95780 8.96917 9.01104 9.08414 9.09582 Alpha virt. eigenvalues -- 9.14695 9.15871 9.36636 9.40223 9.43679 Alpha virt. eigenvalues -- 9.53148 9.65996 9.70571 9.71745 9.76940 Alpha virt. eigenvalues -- 9.78685 9.88924 9.89825 9.93623 9.95755 Alpha virt. eigenvalues -- 10.03271 10.07509 10.24939 10.39638 10.40594 Alpha virt. eigenvalues -- 10.47824 10.56274 10.65597 10.70949 10.92206 Alpha virt. eigenvalues -- 11.27461 11.39761 11.67691 11.77324 11.77626 Alpha virt. eigenvalues -- 11.91268 12.02383 12.15278 13.31050 14.64375 Alpha virt. eigenvalues -- 15.14931 24.72508 28.74028 29.02035 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27949 84.14571 148.08782 197.59658 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316380 0.353865 -0.005052 -0.000564 -0.000569 2 H 0.316380 0.493365 -0.008795 0.058142 -0.005568 -0.005579 3 H 0.353865 -0.008795 0.593929 0.006060 -0.000174 -0.000167 4 N -0.005052 0.058142 0.006060 6.652082 0.300565 0.299804 5 H -0.000564 -0.005568 -0.000174 0.300565 0.575769 0.006090 6 H -0.000569 -0.005579 -0.000167 0.299804 0.006090 0.577800 7 C 0.003510 -0.012505 -0.001021 0.271704 -0.040982 -0.042095 8 H 0.000280 0.001997 0.000023 -0.054420 0.002566 0.002740 9 H 0.001060 -0.000211 0.000073 -0.054569 -0.014051 -0.001279 10 H 0.001018 -0.000125 0.000072 -0.053916 -0.001208 -0.013904 7 8 9 10 1 S 0.003510 0.000280 0.001060 0.001018 2 H -0.012505 0.001997 -0.000211 -0.000125 3 H -0.001021 0.000023 0.000073 0.000072 4 N 0.271704 -0.054420 -0.054569 -0.053916 5 H -0.040982 0.002566 -0.014051 -0.001208 6 H -0.042095 0.002740 -0.001279 -0.013904 7 C 4.611047 0.395909 0.415233 0.416677 8 H 0.395909 0.646767 -0.016848 -0.017351 9 H 0.415233 -0.016848 0.635337 -0.013611 10 H 0.416677 -0.017351 -0.013611 0.631664 Mulliken charges: 1 1 S -0.273755 2 H 0.162900 3 H 0.056135 4 N -0.420401 5 H 0.177556 6 H 0.177159 7 C -0.017478 8 H 0.038336 9 H 0.048864 10 H 0.050684 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054720 4 N -0.065686 7 C 0.120406 APT charges: 1 1 S -0.270249 2 H 0.275507 3 H 0.036168 4 N -0.504879 5 H 0.123861 6 H 0.122662 7 C 0.297765 8 H -0.065661 9 H -0.008061 10 H -0.007114 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258356 7 C 0.216930 Electronic spatial extent (au): = 547.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0002 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5777 XY= 0.2508 XZ= 0.0152 YZ= 0.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2508 XZ= 0.0152 YZ= 0.0135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4149 YYY= 5.8236 ZZZ= -0.0039 XYY= 2.8532 XXY= -5.7370 XXZ= 0.0268 XZZ= 6.7173 YZZ= -5.4237 YYZ= -0.0197 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0350 YYYY= -421.3226 ZZZZ= -51.2100 XXXY= 115.8775 XXXZ= 0.0676 YYYX= 113.5325 YYYZ= -0.0167 ZZZX= -0.0180 ZZZY= -0.0028 XXYY= -118.6704 XXZZ= -48.0472 YYZZ= -88.5683 XXYZ= 0.0232 YYXZ= 0.0098 ZZXY= 41.4406 N-N= 1.020431141363D+02 E-N=-1.377088343196D+03 KE= 4.941816639320D+02 Exact polarizability: 54.039 -5.366 58.991 0.007 0.006 48.330 Approx polarizability: 73.940 -2.917 76.520 0.011 0.024 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000272 0.000005336 2 1 -0.000000097 0.000000005 -0.000010006 3 1 0.000000116 0.000000219 -0.000002157 4 7 0.000010571 0.000001272 -0.001550399 5 1 -0.000298442 -0.000514670 0.000110254 6 1 0.000292266 0.000517308 0.000123355 7 6 -0.000003406 -0.000005151 0.001852061 8 1 -0.000001585 0.000002201 -0.000352432 9 1 -0.000341955 -0.000225126 -0.000090167 10 1 0.000342581 0.000224213 -0.000085846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852061 RMS 0.000484543 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472703216 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431141326 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 -0.000062 Rot= 1.000000 -0.000166 0.000204 0.000000 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361845958 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44581934D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43178 -0.41160 -0.38710 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10670 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14759 0.14980 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28725 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31608 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37195 0.37259 0.37499 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40395 0.41764 0.43681 0.45304 0.46081 Alpha virt. eigenvalues -- 0.47148 0.47215 0.49502 0.50124 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53226 0.53832 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61738 0.62937 0.65539 0.68808 Alpha virt. eigenvalues -- 0.69443 0.69875 0.73502 0.77409 0.78033 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82215 0.83635 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88696 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95414 0.96000 0.98563 0.98876 1.00148 Alpha virt. eigenvalues -- 1.02863 1.05443 1.06021 1.06631 1.07961 Alpha virt. eigenvalues -- 1.09222 1.09724 1.10678 1.13121 1.14551 Alpha virt. eigenvalues -- 1.15440 1.16744 1.17043 1.18051 1.19531 Alpha virt. eigenvalues -- 1.20641 1.21981 1.22566 1.25384 1.26210 Alpha virt. eigenvalues -- 1.27905 1.31193 1.31431 1.32162 1.32378 Alpha virt. eigenvalues -- 1.35591 1.37285 1.43624 1.43777 1.44843 Alpha virt. eigenvalues -- 1.46705 1.50584 1.53192 1.56604 1.60799 Alpha virt. eigenvalues -- 1.69273 1.69471 1.77119 1.78480 1.84200 Alpha virt. eigenvalues -- 1.85203 1.89605 1.90915 1.93427 1.98708 Alpha virt. eigenvalues -- 2.00150 2.01365 2.02863 2.07456 2.10332 Alpha virt. eigenvalues -- 2.13797 2.14971 2.16424 2.19651 2.22451 Alpha virt. eigenvalues -- 2.23586 2.26407 2.27744 2.29712 2.30496 Alpha virt. eigenvalues -- 2.32256 2.33710 2.37240 2.38049 2.41727 Alpha virt. eigenvalues -- 2.42307 2.43396 2.47609 2.48432 2.49814 Alpha virt. eigenvalues -- 2.50307 2.54017 2.56025 2.56953 2.57659 Alpha virt. eigenvalues -- 2.62045 2.63041 2.64379 2.68034 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71465 2.74636 2.80157 2.80408 Alpha virt. eigenvalues -- 2.80936 2.82446 2.82485 2.85054 2.88348 Alpha virt. eigenvalues -- 2.88541 2.90571 2.92113 2.92592 2.94361 Alpha virt. eigenvalues -- 2.94498 2.98433 3.00867 3.01525 3.05080 Alpha virt. eigenvalues -- 3.07231 3.08593 3.09626 3.13246 3.14289 Alpha virt. eigenvalues -- 3.14937 3.19246 3.19879 3.22309 3.25476 Alpha virt. eigenvalues -- 3.25995 3.28269 3.31348 3.31584 3.33877 Alpha virt. eigenvalues -- 3.35915 3.38893 3.39482 3.39962 3.45823 Alpha virt. eigenvalues -- 3.46799 3.51353 3.52315 3.52948 3.54112 Alpha virt. eigenvalues -- 3.58289 3.63374 3.69941 3.73584 3.77788 Alpha virt. eigenvalues -- 3.78905 3.79450 3.85501 3.87089 3.89543 Alpha virt. eigenvalues -- 3.96150 3.96552 3.99914 4.03627 4.07542 Alpha virt. eigenvalues -- 4.11795 4.14863 4.16796 4.28939 4.29243 Alpha virt. eigenvalues -- 4.31366 4.37419 4.39380 4.45957 4.53096 Alpha virt. eigenvalues -- 4.70332 5.03438 5.07566 5.16534 5.34673 Alpha virt. eigenvalues -- 5.39255 5.40978 5.48859 5.57355 5.70995 Alpha virt. eigenvalues -- 5.73090 5.80205 5.80653 5.81016 5.82291 Alpha virt. eigenvalues -- 5.82546 5.85158 5.88944 5.91144 5.93628 Alpha virt. eigenvalues -- 5.93716 5.96944 6.00475 6.06833 6.11256 Alpha virt. eigenvalues -- 6.15503 6.16374 6.19345 6.22214 6.23276 Alpha virt. eigenvalues -- 6.24932 6.30936 6.34679 6.34874 6.36578 Alpha virt. eigenvalues -- 6.44411 6.48433 6.49804 6.53103 6.54577 Alpha virt. eigenvalues -- 6.58453 6.59654 6.61049 6.66163 6.71696 Alpha virt. eigenvalues -- 6.72198 6.77424 6.83421 6.85542 6.86094 Alpha virt. eigenvalues -- 6.91990 6.94037 6.97671 7.06341 7.06785 Alpha virt. eigenvalues -- 7.11682 7.14449 7.17119 7.22783 7.24048 Alpha virt. eigenvalues -- 7.24738 7.32309 7.36817 7.37184 7.44736 Alpha virt. eigenvalues -- 7.45771 7.47667 7.47991 7.50731 7.56345 Alpha virt. eigenvalues -- 7.57909 7.59845 7.60345 7.64945 7.73980 Alpha virt. eigenvalues -- 7.75067 7.76928 7.77363 7.78824 7.85364 Alpha virt. eigenvalues -- 7.91670 7.92261 7.94378 7.96744 8.00868 Alpha virt. eigenvalues -- 8.01095 8.01988 8.03348 8.05052 8.06711 Alpha virt. eigenvalues -- 8.07202 8.09573 8.13930 8.16711 8.19942 Alpha virt. eigenvalues -- 8.20372 8.23232 8.23975 8.27780 8.30420 Alpha virt. eigenvalues -- 8.32205 8.34246 8.38228 8.41391 8.42928 Alpha virt. eigenvalues -- 8.45352 8.46136 8.50846 8.52123 8.54760 Alpha virt. eigenvalues -- 8.55896 8.59330 8.61289 8.67122 8.69921 Alpha virt. eigenvalues -- 8.70672 8.76745 8.82918 8.84061 8.85923 Alpha virt. eigenvalues -- 8.86748 8.88091 8.89382 8.89963 8.93162 Alpha virt. eigenvalues -- 8.95780 8.96917 9.01104 9.08414 9.09582 Alpha virt. eigenvalues -- 9.14695 9.15871 9.36636 9.40223 9.43679 Alpha virt. eigenvalues -- 9.53148 9.65996 9.70571 9.71745 9.76940 Alpha virt. eigenvalues -- 9.78685 9.88924 9.89825 9.93623 9.95755 Alpha virt. eigenvalues -- 10.03271 10.07509 10.24939 10.39638 10.40594 Alpha virt. eigenvalues -- 10.47824 10.56274 10.65597 10.70949 10.92206 Alpha virt. eigenvalues -- 11.27461 11.39761 11.67691 11.77324 11.77626 Alpha virt. eigenvalues -- 11.91268 12.02383 12.15278 13.31050 14.64375 Alpha virt. eigenvalues -- 15.14931 24.72508 28.74028 29.02035 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27949 84.14571 148.08782 197.59658 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603827 0.316380 0.353865 -0.005052 -0.000569 -0.000564 2 H 0.316380 0.493365 -0.008795 0.058142 -0.005579 -0.005568 3 H 0.353865 -0.008795 0.593929 0.006060 -0.000167 -0.000174 4 N -0.005052 0.058142 0.006060 6.652082 0.299804 0.300565 5 H -0.000569 -0.005579 -0.000167 0.299804 0.577800 0.006090 6 H -0.000564 -0.005568 -0.000174 0.300565 0.006090 0.575769 7 C 0.003510 -0.012505 -0.001021 0.271704 -0.042095 -0.040982 8 H 0.000280 0.001997 0.000023 -0.054420 0.002740 0.002566 9 H 0.001018 -0.000125 0.000072 -0.053916 -0.013904 -0.001208 10 H 0.001060 -0.000211 0.000073 -0.054569 -0.001279 -0.014051 7 8 9 10 1 S 0.003510 0.000280 0.001018 0.001060 2 H -0.012505 0.001997 -0.000125 -0.000211 3 H -0.001021 0.000023 0.000072 0.000073 4 N 0.271704 -0.054420 -0.053916 -0.054569 5 H -0.042095 0.002740 -0.013904 -0.001279 6 H -0.040982 0.002566 -0.001208 -0.014051 7 C 4.611047 0.395909 0.416677 0.415233 8 H 0.395909 0.646767 -0.017351 -0.016848 9 H 0.416677 -0.017351 0.631664 -0.013611 10 H 0.415233 -0.016848 -0.013611 0.635337 Mulliken charges: 1 1 S -0.273755 2 H 0.162900 3 H 0.056135 4 N -0.420401 5 H 0.177159 6 H 0.177556 7 C -0.017478 8 H 0.038336 9 H 0.050684 10 H 0.048864 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054720 4 N -0.065686 7 C 0.120406 APT charges: 1 1 S -0.270249 2 H 0.275507 3 H 0.036168 4 N -0.504879 5 H 0.122662 6 H 0.123861 7 C 0.297765 8 H -0.065661 9 H -0.007114 10 H -0.008061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258356 7 C 0.216930 Electronic spatial extent (au): = 547.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0002 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1110 ZZ= -29.5777 XY= 0.2508 XZ= -0.0152 YZ= -0.0135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5852 ZZ= -1.8815 XY= 0.2508 XZ= -0.0152 YZ= -0.0135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4149 YYY= 5.8236 ZZZ= 0.0039 XYY= 2.8532 XXY= -5.7370 XXZ= -0.0268 XZZ= 6.7173 YZZ= -5.4237 YYZ= 0.0197 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0350 YYYY= -421.3226 ZZZZ= -51.2100 XXXY= 115.8775 XXXZ= -0.0676 YYYX= 113.5325 YYYZ= 0.0167 ZZZX= 0.0180 ZZZY= 0.0028 XXYY= -118.6704 XXZZ= -48.0472 YYZZ= -88.5683 XXYZ= -0.0232 YYXZ= -0.0098 ZZXY= 41.4406 N-N= 1.020431141326D+02 E-N=-1.377088343188D+03 KE= 4.941816639315D+02 Exact polarizability: 54.039 -5.366 58.991 -0.007 -0.006 48.330 Approx polarizability: 73.940 -2.917 76.520 -0.011 -0.024 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000000272 -0.000005336 2 1 -0.000000097 0.000000005 0.000010006 3 1 0.000000116 0.000000219 0.000002157 4 7 0.000010571 0.000001272 0.001550399 5 1 0.000292266 0.000517308 -0.000123355 6 1 -0.000298442 -0.000514670 -0.000110254 7 6 -0.000003406 -0.000005151 -0.001852061 8 1 -0.000001585 0.000002201 0.000352432 9 1 0.000342581 0.000224214 0.000085846 10 1 -0.000341954 -0.000225126 0.000090167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001852061 RMS 0.000484543 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 13 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0468241388 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0426669666 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.37D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000280 0.000270 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361843658 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44408577D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.89D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.86D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83206 -14.31874 -10.20185 -7.91458 -5.87745 Alpha occ. eigenvalues -- -5.87439 -5.86959 -0.89665 -0.71712 -0.67840 Alpha occ. eigenvalues -- -0.51285 -0.46339 -0.43137 -0.41163 -0.38772 Alpha occ. eigenvalues -- -0.34803 -0.26201 -0.24365 Alpha virt. eigenvalues -- -0.01359 0.01103 0.01260 0.03065 0.03130 Alpha virt. eigenvalues -- 0.04475 0.05571 0.06004 0.08106 0.08558 Alpha virt. eigenvalues -- 0.09858 0.09954 0.10667 0.11815 0.13126 Alpha virt. eigenvalues -- 0.14258 0.14761 0.15009 0.16164 0.17410 Alpha virt. eigenvalues -- 0.18791 0.19279 0.19658 0.20494 0.20916 Alpha virt. eigenvalues -- 0.21653 0.22702 0.24152 0.25725 0.25835 Alpha virt. eigenvalues -- 0.26397 0.26722 0.27572 0.28350 0.28722 Alpha virt. eigenvalues -- 0.29338 0.30011 0.30749 0.31114 0.31613 Alpha virt. eigenvalues -- 0.31941 0.33501 0.35093 0.35497 0.36095 Alpha virt. eigenvalues -- 0.37190 0.37336 0.37567 0.38762 0.39659 Alpha virt. eigenvalues -- 0.40398 0.41782 0.43588 0.45300 0.45973 Alpha virt. eigenvalues -- 0.47141 0.47208 0.49482 0.50044 0.50784 Alpha virt. eigenvalues -- 0.51900 0.53202 0.53795 0.56501 0.56876 Alpha virt. eigenvalues -- 0.59975 0.61783 0.62911 0.65578 0.68903 Alpha virt. eigenvalues -- 0.69497 0.69882 0.73526 0.77386 0.77981 Alpha virt. eigenvalues -- 0.80381 0.80980 0.82201 0.83572 0.83768 Alpha virt. eigenvalues -- 0.85141 0.86006 0.88648 0.90398 0.94631 Alpha virt. eigenvalues -- 0.95426 0.95981 0.98545 0.98857 1.00373 Alpha virt. eigenvalues -- 1.03122 1.05499 1.06066 1.06659 1.07961 Alpha virt. eigenvalues -- 1.09216 1.09709 1.10691 1.13153 1.14620 Alpha virt. eigenvalues -- 1.15458 1.16700 1.17058 1.18033 1.19371 Alpha virt. eigenvalues -- 1.20647 1.21896 1.22519 1.25354 1.26172 Alpha virt. eigenvalues -- 1.27900 1.31183 1.31424 1.32155 1.32424 Alpha virt. eigenvalues -- 1.35524 1.37262 1.43554 1.43598 1.44711 Alpha virt. eigenvalues -- 1.46692 1.50658 1.53249 1.56671 1.60881 Alpha virt. eigenvalues -- 1.69442 1.69459 1.77164 1.78504 1.84204 Alpha virt. eigenvalues -- 1.85220 1.89675 1.90973 1.93480 1.98702 Alpha virt. eigenvalues -- 2.00081 2.01367 2.02799 2.07520 2.10322 Alpha virt. eigenvalues -- 2.13535 2.14987 2.16268 2.19489 2.22245 Alpha virt. eigenvalues -- 2.23555 2.26365 2.27918 2.29763 2.30583 Alpha virt. eigenvalues -- 2.32428 2.33758 2.37231 2.38236 2.41820 Alpha virt. eigenvalues -- 2.42279 2.43379 2.47577 2.48559 2.49891 Alpha virt. eigenvalues -- 2.50262 2.54020 2.56128 2.57256 2.57776 Alpha virt. eigenvalues -- 2.62110 2.63151 2.64477 2.67983 2.69244 Alpha virt. eigenvalues -- 2.70598 2.71457 2.74496 2.80128 2.80424 Alpha virt. eigenvalues -- 2.80956 2.82381 2.82483 2.85029 2.88348 Alpha virt. eigenvalues -- 2.88547 2.90454 2.92074 2.92436 2.94030 Alpha virt. eigenvalues -- 2.94457 2.98146 3.00935 3.00972 3.04867 Alpha virt. eigenvalues -- 3.07214 3.08634 3.09237 3.13250 3.14270 Alpha virt. eigenvalues -- 3.14875 3.19209 3.19869 3.22280 3.25658 Alpha virt. eigenvalues -- 3.26066 3.28284 3.31402 3.31537 3.33726 Alpha virt. eigenvalues -- 3.36251 3.38884 3.39681 3.39998 3.45824 Alpha virt. eigenvalues -- 3.46876 3.51401 3.52418 3.53218 3.54141 Alpha virt. eigenvalues -- 3.58358 3.63386 3.69903 3.73473 3.77745 Alpha virt. eigenvalues -- 3.78989 3.79178 3.85080 3.86853 3.89665 Alpha virt. eigenvalues -- 3.96324 3.96794 3.99892 4.03573 4.07568 Alpha virt. eigenvalues -- 4.11937 4.14755 4.16926 4.28966 4.29290 Alpha virt. eigenvalues -- 4.31381 4.37352 4.39409 4.45981 4.53089 Alpha virt. eigenvalues -- 4.70319 5.03403 5.07278 5.16265 5.34821 Alpha virt. eigenvalues -- 5.39695 5.40894 5.48891 5.57385 5.71287 Alpha virt. eigenvalues -- 5.73426 5.80168 5.80427 5.80994 5.82289 Alpha virt. eigenvalues -- 5.82540 5.85160 5.88957 5.91162 5.93225 Alpha virt. eigenvalues -- 5.93758 5.96798 6.00453 6.06693 6.11305 Alpha virt. eigenvalues -- 6.15482 6.15756 6.19247 6.22213 6.23274 Alpha virt. eigenvalues -- 6.24782 6.30940 6.34688 6.35055 6.37065 Alpha virt. eigenvalues -- 6.44454 6.48358 6.49800 6.53066 6.54399 Alpha virt. eigenvalues -- 6.58419 6.59958 6.61210 6.66194 6.71869 Alpha virt. eigenvalues -- 6.72325 6.77645 6.83315 6.85460 6.86095 Alpha virt. eigenvalues -- 6.92532 6.94017 6.97679 7.06808 7.06915 Alpha virt. eigenvalues -- 7.11806 7.14656 7.17451 7.22625 7.23987 Alpha virt. eigenvalues -- 7.24454 7.32199 7.36687 7.36910 7.44935 Alpha virt. eigenvalues -- 7.45042 7.47441 7.47630 7.50253 7.56306 Alpha virt. eigenvalues -- 7.57640 7.59986 7.60073 7.64440 7.73689 Alpha virt. eigenvalues -- 7.74968 7.77167 7.77317 7.78489 7.85247 Alpha virt. eigenvalues -- 7.91730 7.92204 7.94367 7.96746 8.01032 Alpha virt. eigenvalues -- 8.01047 8.02036 8.03332 8.05047 8.06766 Alpha virt. eigenvalues -- 8.07223 8.09699 8.14075 8.16903 8.19881 Alpha virt. eigenvalues -- 8.20315 8.23101 8.23968 8.27870 8.30439 Alpha virt. eigenvalues -- 8.32261 8.34192 8.38300 8.41296 8.42978 Alpha virt. eigenvalues -- 8.45052 8.45696 8.50800 8.52097 8.54890 Alpha virt. eigenvalues -- 8.55767 8.59221 8.61386 8.67109 8.70187 Alpha virt. eigenvalues -- 8.70548 8.77377 8.82753 8.84059 8.85896 Alpha virt. eigenvalues -- 8.86756 8.88212 8.89309 8.90512 8.93379 Alpha virt. eigenvalues -- 8.95881 8.97394 9.01050 9.08755 9.09936 Alpha virt. eigenvalues -- 9.14898 9.15939 9.36356 9.40401 9.44024 Alpha virt. eigenvalues -- 9.53246 9.65932 9.70703 9.72072 9.77062 Alpha virt. eigenvalues -- 9.78371 9.88424 9.88687 9.93461 9.95638 Alpha virt. eigenvalues -- 10.02919 10.07009 10.24491 10.39585 10.40562 Alpha virt. eigenvalues -- 10.47926 10.56381 10.65407 10.70913 10.92039 Alpha virt. eigenvalues -- 11.27395 11.39749 11.67771 11.77353 11.77559 Alpha virt. eigenvalues -- 11.91248 12.02106 12.15022 13.31837 14.64419 Alpha virt. eigenvalues -- 15.14909 24.72500 28.74031 29.01915 29.10875 Alpha virt. eigenvalues -- 29.17010 38.28061 84.14564 148.08632 197.59776 Alpha virt. eigenvalues -- 451.16177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604032 0.316441 0.353878 -0.005037 -0.000580 -0.000580 2 H 0.316441 0.493459 -0.008726 0.058723 -0.005665 -0.005665 3 H 0.353878 -0.008726 0.593808 0.006100 -0.000173 -0.000173 4 N -0.005037 0.058723 0.006100 6.655129 0.300382 0.300382 5 H -0.000580 -0.005665 -0.000173 0.300382 0.577760 0.005514 6 H -0.000580 -0.005665 -0.000173 0.300382 0.005514 0.577760 7 C 0.003514 -0.012644 -0.001031 0.268342 -0.041539 -0.041539 8 H 0.000285 0.001991 0.000024 -0.054549 0.002736 0.002736 9 H 0.001037 -0.000149 0.000071 -0.054477 -0.013973 -0.001352 10 H 0.001037 -0.000149 0.000071 -0.054477 -0.001352 -0.013973 7 8 9 10 1 S 0.003514 0.000285 0.001037 0.001037 2 H -0.012644 0.001991 -0.000149 -0.000149 3 H -0.001031 0.000024 0.000071 0.000071 4 N 0.268342 -0.054549 -0.054477 -0.054477 5 H -0.041539 0.002736 -0.013973 -0.001352 6 H -0.041539 0.002736 -0.001352 -0.013973 7 C 4.613001 0.395831 0.416693 0.416693 8 H 0.395831 0.646952 -0.017288 -0.017288 9 H 0.416693 -0.017288 0.632680 -0.013732 10 H 0.416693 -0.017288 -0.013732 0.632680 Mulliken charges: 1 1 S -0.274026 2 H 0.162384 3 H 0.056150 4 N -0.420518 5 H 0.176891 6 H 0.176891 7 C -0.017322 8 H 0.038570 9 H 0.050490 10 H 0.050490 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.055492 4 N -0.066736 7 C 0.122229 APT charges: 1 1 S -0.270607 2 H 0.275866 3 H 0.036160 4 N -0.504850 5 H 0.122699 6 H 0.122699 7 C 0.296825 8 H -0.064905 9 H -0.006943 10 H -0.006943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041419 4 N -0.259453 7 C 0.218034 Electronic spatial extent (au): = 547.4584 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5585 Y= -1.6447 Z= 0.0000 Tot= 3.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4100 YY= -26.1150 ZZ= -29.5663 XY= 0.2339 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2871 YY= 1.5821 ZZ= -1.8691 XY= 0.2339 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3890 YYY= 5.8339 ZZZ= -0.0000 XYY= 2.9098 XXY= -5.7553 XXZ= -0.0000 XZZ= 6.7104 YZZ= -5.4508 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.1117 YYYY= -421.3225 ZZZZ= -51.2131 XXXY= 115.8894 XXXZ= -0.0000 YYYX= 113.4005 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.5923 XXZZ= -48.0749 YYZZ= -88.5186 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4457 N-N= 1.020426669666D+02 E-N=-1.377089410632D+03 KE= 4.941819579592D+02 Exact polarizability: 54.044 -5.384 58.991 -0.000 0.000 48.332 Approx polarizability: 73.939 -2.943 76.519 -0.000 -0.000 67.532 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000030451 -0.000023828 0.000000000 2 1 -0.000016772 0.000011326 0.000000000 3 1 0.000001660 -0.000000718 -0.000000000 4 7 0.000215414 0.000252029 0.000000000 5 1 -0.000027135 -0.000027516 0.000028227 6 1 -0.000027135 -0.000027516 -0.000028227 7 6 0.001406925 0.001367481 -0.000000000 8 1 -0.000607733 -0.000313712 -0.000000000 9 1 -0.000487837 -0.000618774 -0.000395952 10 1 -0.000487837 -0.000618774 0.000395952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406925 RMS 0.000446800 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0477447509 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0435895960 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.18D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000280 -0.000270 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000050 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361843625 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44612985D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.96D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.77D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83210 -14.31926 -10.20169 -7.91461 -5.87749 Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89710 -0.71718 -0.67872 Alpha occ. eigenvalues -- -0.51285 -0.46382 -0.43216 -0.41154 -0.38651 Alpha occ. eigenvalues -- -0.34806 -0.26235 -0.24368 Alpha virt. eigenvalues -- -0.01352 0.01103 0.01242 0.03069 0.03129 Alpha virt. eigenvalues -- 0.04476 0.05577 0.06008 0.08141 0.08570 Alpha virt. eigenvalues -- 0.09859 0.09961 0.10672 0.11814 0.13134 Alpha virt. eigenvalues -- 0.14250 0.14757 0.14952 0.16175 0.17400 Alpha virt. eigenvalues -- 0.18798 0.19306 0.19669 0.20493 0.20924 Alpha virt. eigenvalues -- 0.21667 0.22709 0.24166 0.25732 0.25805 Alpha virt. eigenvalues -- 0.26409 0.26727 0.27613 0.28350 0.28725 Alpha virt. eigenvalues -- 0.29382 0.30000 0.30727 0.31091 0.31601 Alpha virt. eigenvalues -- 0.31974 0.33509 0.35086 0.35464 0.36171 Alpha virt. eigenvalues -- 0.37191 0.37196 0.37428 0.38705 0.39674 Alpha virt. eigenvalues -- 0.40395 0.41742 0.43778 0.45287 0.46208 Alpha virt. eigenvalues -- 0.47153 0.47222 0.49525 0.50203 0.50799 Alpha virt. eigenvalues -- 0.51853 0.53252 0.53867 0.56496 0.56946 Alpha virt. eigenvalues -- 0.59914 0.61694 0.62965 0.65499 0.68717 Alpha virt. eigenvalues -- 0.69377 0.69877 0.73478 0.77438 0.78084 Alpha virt. eigenvalues -- 0.80345 0.80956 0.82232 0.83694 0.83697 Alpha virt. eigenvalues -- 0.85198 0.85908 0.88746 0.90384 0.94563 Alpha virt. eigenvalues -- 0.95400 0.96018 0.98596 0.98875 0.99920 Alpha virt. eigenvalues -- 1.02604 1.05381 1.05989 1.06599 1.07959 Alpha virt. eigenvalues -- 1.09226 1.09738 1.10665 1.13088 1.14486 Alpha virt. eigenvalues -- 1.15423 1.16782 1.17028 1.18069 1.19683 Alpha virt. eigenvalues -- 1.20637 1.22055 1.22622 1.25432 1.26242 Alpha virt. eigenvalues -- 1.27913 1.31204 1.31443 1.32179 1.32316 Alpha virt. eigenvalues -- 1.35655 1.37309 1.43632 1.43989 1.44997 Alpha virt. eigenvalues -- 1.46725 1.50515 1.53140 1.56533 1.60728 Alpha virt. eigenvalues -- 1.69123 1.69462 1.77106 1.78428 1.84214 Alpha virt. eigenvalues -- 1.85159 1.89537 1.90851 1.93370 1.98714 Alpha virt. eigenvalues -- 2.00219 2.01367 2.02922 2.07394 2.10341 Alpha virt. eigenvalues -- 2.14047 2.14953 2.16583 2.19818 2.22653 Alpha virt. eigenvalues -- 2.23620 2.26445 2.27682 2.29591 2.30387 Alpha virt. eigenvalues -- 2.32063 2.33667 2.37253 2.37852 2.41637 Alpha virt. eigenvalues -- 2.42333 2.43408 2.47643 2.48295 2.49734 Alpha virt. eigenvalues -- 2.50336 2.54008 2.55917 2.56681 2.57536 Alpha virt. eigenvalues -- 2.61968 2.62950 2.64283 2.68077 2.69100 Alpha virt. eigenvalues -- 2.70491 2.71469 2.74771 2.80182 2.80394 Alpha virt. eigenvalues -- 2.80916 2.82468 2.82526 2.85077 2.88338 Alpha virt. eigenvalues -- 2.88531 2.90681 2.92173 2.92724 2.94413 Alpha virt. eigenvalues -- 2.94801 2.98749 3.00764 3.02081 3.05270 Alpha virt. eigenvalues -- 3.07253 3.08541 3.10053 3.13229 3.14312 Alpha virt. eigenvalues -- 3.15000 3.19276 3.19886 3.22348 3.25281 Alpha virt. eigenvalues -- 3.25927 3.28253 3.31300 3.31642 3.34050 Alpha virt. eigenvalues -- 3.35628 3.38925 3.39252 3.39918 3.45821 Alpha virt. eigenvalues -- 3.46736 3.51312 3.52216 3.52619 3.54102 Alpha virt. eigenvalues -- 3.58220 3.63362 3.69980 3.73688 3.77823 Alpha virt. eigenvalues -- 3.78876 3.79679 3.85951 3.87356 3.89419 Alpha virt. eigenvalues -- 3.96136 3.96141 3.99935 4.03672 4.07517 Alpha virt. eigenvalues -- 4.11660 4.14985 4.16688 4.29017 4.29094 Alpha virt. eigenvalues -- 4.31350 4.37474 4.39348 4.45934 4.53108 Alpha virt. eigenvalues -- 4.70357 5.03483 5.07861 5.16784 5.34505 Alpha virt. eigenvalues -- 5.38790 5.41066 5.48827 5.57333 5.70713 Alpha virt. eigenvalues -- 5.72732 5.80278 5.80843 5.81031 5.82315 Alpha virt. eigenvalues -- 5.82545 5.85158 5.88932 5.91133 5.93684 Alpha virt. eigenvalues -- 5.94039 5.97080 6.00499 6.06957 6.11194 Alpha virt. eigenvalues -- 6.15517 6.17011 6.19423 6.22210 6.23273 Alpha virt. eigenvalues -- 6.25104 6.30835 6.34562 6.34800 6.36121 Alpha virt. eigenvalues -- 6.44326 6.48509 6.49807 6.53173 6.54754 Alpha virt. eigenvalues -- 6.58489 6.59407 6.60825 6.66128 6.71539 Alpha virt. eigenvalues -- 6.72063 6.77213 6.83515 6.85635 6.86094 Alpha virt. eigenvalues -- 6.91408 6.94056 6.97666 7.05855 7.06713 Alpha virt. eigenvalues -- 7.11554 7.14240 7.16799 7.22949 7.24527 Alpha virt. eigenvalues -- 7.24592 7.32427 7.36921 7.37442 7.44584 Alpha virt. eigenvalues -- 7.46474 7.47801 7.48428 7.51207 7.56383 Alpha virt. eigenvalues -- 7.58109 7.59762 7.60631 7.65469 7.74225 Alpha virt. eigenvalues -- 7.75002 7.76535 7.77683 7.79229 7.85460 Alpha virt. eigenvalues -- 7.91681 7.92236 7.94400 7.96743 8.00770 Alpha virt. eigenvalues -- 8.01058 8.01943 8.03363 8.05058 8.06605 Alpha virt. eigenvalues -- 8.07179 8.09448 8.13787 8.16519 8.20021 Alpha virt. eigenvalues -- 8.20418 8.23367 8.23984 8.27695 8.30370 Alpha virt. eigenvalues -- 8.32159 8.34251 8.38139 8.41512 8.42855 Alpha virt. eigenvalues -- 8.45676 8.46562 8.50896 8.52149 8.54695 Alpha virt. eigenvalues -- 8.56037 8.59415 8.61181 8.67168 8.69772 Alpha virt. eigenvalues -- 8.70672 8.76021 8.83094 8.84063 8.85950 Alpha virt. eigenvalues -- 8.86728 8.87932 8.88614 8.90256 8.92954 Alpha virt. eigenvalues -- 8.95706 8.96377 9.01174 9.08474 9.08954 Alpha virt. eigenvalues -- 9.14559 9.15759 9.36922 9.40145 9.43212 Alpha virt. eigenvalues -- 9.53059 9.66042 9.70459 9.71357 9.76854 Alpha virt. eigenvalues -- 9.78968 9.89614 9.90923 9.93804 9.95832 Alpha virt. eigenvalues -- 10.03690 10.07957 10.25401 10.39723 10.40628 Alpha virt. eigenvalues -- 10.47663 10.56212 10.65795 10.70985 10.92388 Alpha virt. eigenvalues -- 11.27543 11.39785 11.67620 11.77326 11.77686 Alpha virt. eigenvalues -- 11.91305 12.02695 12.15568 13.30235 14.64335 Alpha virt. eigenvalues -- 15.14982 24.72516 28.74026 29.02141 29.10879 Alpha virt. eigenvalues -- 29.17023 38.27841 84.14578 148.08916 197.59545 Alpha virt. eigenvalues -- 451.16204 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603620 0.316320 0.353850 -0.005070 -0.000553 -0.000553 2 H 0.316320 0.493266 -0.008863 0.057542 -0.005479 -0.005479 3 H 0.353850 -0.008863 0.594048 0.006020 -0.000169 -0.000169 4 N -0.005070 0.057542 0.006020 6.649086 0.299966 0.299966 5 H -0.000553 -0.005479 -0.000169 0.299966 0.575795 0.006685 6 H -0.000553 -0.005479 -0.000169 0.299966 0.006685 0.575795 7 C 0.003510 -0.012365 -0.001011 0.275090 -0.041552 -0.041552 8 H 0.000276 0.002003 0.000023 -0.054281 0.002575 0.002575 9 H 0.001040 -0.000187 0.000075 -0.054011 -0.013981 -0.001135 10 H 0.001040 -0.000187 0.000075 -0.054011 -0.001135 -0.013981 7 8 9 10 1 S 0.003510 0.000276 0.001040 0.001040 2 H -0.012365 0.002003 -0.000187 -0.000187 3 H -0.001011 0.000023 0.000075 0.000075 4 N 0.275090 -0.054281 -0.054011 -0.054011 5 H -0.041552 0.002575 -0.013981 -0.001135 6 H -0.041552 0.002575 -0.001135 -0.013981 7 C 4.609164 0.395976 0.415225 0.415225 8 H 0.395976 0.646578 -0.016913 -0.016913 9 H 0.415225 -0.016913 0.634315 -0.013493 10 H 0.415225 -0.016913 -0.013493 0.634315 Mulliken charges: 1 1 S -0.273481 2 H 0.163429 3 H 0.056121 4 N -0.420295 5 H 0.177849 6 H 0.177849 7 C -0.017708 8 H 0.038101 9 H 0.049067 10 H 0.049067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.053931 4 N -0.064596 7 C 0.118526 APT charges: 1 1 S -0.269887 2 H 0.275144 3 H 0.036176 4 N -0.504876 5 H 0.123815 6 H 0.123815 7 C 0.298672 8 H -0.066411 9 H -0.008224 10 H -0.008224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041433 4 N -0.257246 7 C 0.215813 Electronic spatial extent (au): = 547.5555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5560 Y= -1.6398 Z= -0.0000 Tot= 3.0368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3896 YY= -26.1073 ZZ= -29.5892 XY= 0.2675 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3058 YY= 1.5881 ZZ= -1.8939 XY= 0.2675 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4415 YYY= 5.8146 ZZZ= 0.0000 XYY= 2.7963 XXY= -5.7190 XXZ= 0.0000 XZZ= 6.7245 YZZ= -5.3960 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9564 YYYY= -421.3269 ZZZZ= -51.2069 XXXY= 115.8635 XXXZ= 0.0000 YYYX= 113.6662 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.7485 XXZZ= -48.0189 YYZZ= -88.6199 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4352 N-N= 1.020435895960D+02 E-N=-1.377087276126D+03 KE= 4.941813613121D+02 Exact polarizability: 54.033 -5.346 58.992 0.000 0.000 48.329 Approx polarizability: 73.942 -2.890 76.523 0.000 0.000 67.510 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000030444 0.000023147 -0.000000000 2 1 0.000016360 -0.000011001 -0.000000000 3 1 -0.000001388 0.000001148 0.000000000 4 7 -0.000209975 -0.000246199 -0.000000000 5 1 0.000027084 0.000028021 -0.000027908 6 1 0.000027084 0.000028021 0.000027908 7 6 -0.001426306 -0.001385724 0.000000000 8 1 0.000605399 0.000322157 0.000000000 9 1 0.000496093 0.000620215 0.000386563 10 1 0.000496093 0.000620215 -0.000386563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426306 RMS 0.000450793 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 14 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0451310793 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0409784218 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.43D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000112 -0.000191 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361842906 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44536729D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.91D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.61D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.07D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.93D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83206 -14.31911 -10.20178 -7.91458 -5.87745 Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89697 -0.71713 -0.67858 Alpha occ. eigenvalues -- -0.51313 -0.46372 -0.43137 -0.41092 -0.38792 Alpha occ. eigenvalues -- -0.34800 -0.26217 -0.24364 Alpha virt. eigenvalues -- -0.01357 0.01104 0.01251 0.03063 0.03131 Alpha virt. eigenvalues -- 0.04477 0.05574 0.06002 0.08109 0.08572 Alpha virt. eigenvalues -- 0.09868 0.09976 0.10666 0.11818 0.13129 Alpha virt. eigenvalues -- 0.14252 0.14763 0.14996 0.16165 0.17398 Alpha virt. eigenvalues -- 0.18781 0.19282 0.19666 0.20501 0.20925 Alpha virt. eigenvalues -- 0.21661 0.22703 0.24150 0.25730 0.25826 Alpha virt. eigenvalues -- 0.26425 0.26732 0.27579 0.28358 0.28692 Alpha virt. eigenvalues -- 0.29348 0.30006 0.30752 0.31099 0.31604 Alpha virt. eigenvalues -- 0.31966 0.33498 0.35100 0.35449 0.36108 Alpha virt. eigenvalues -- 0.37202 0.37233 0.37482 0.38769 0.39690 Alpha virt. eigenvalues -- 0.40398 0.41787 0.43732 0.45291 0.45991 Alpha virt. eigenvalues -- 0.47139 0.47244 0.49496 0.50199 0.50799 Alpha virt. eigenvalues -- 0.51881 0.53237 0.53834 0.56500 0.56873 Alpha virt. eigenvalues -- 0.59976 0.61732 0.62975 0.65569 0.68714 Alpha virt. eigenvalues -- 0.69460 0.69870 0.73493 0.77341 0.77951 Alpha virt. eigenvalues -- 0.80388 0.80974 0.82197 0.83718 0.83722 Alpha virt. eigenvalues -- 0.85096 0.85965 0.88773 0.90401 0.94629 Alpha virt. eigenvalues -- 0.95391 0.95971 0.98572 0.98915 1.00000 Alpha virt. eigenvalues -- 1.02938 1.05370 1.06029 1.06624 1.07968 Alpha virt. eigenvalues -- 1.09265 1.09716 1.10674 1.13103 1.14514 Alpha virt. eigenvalues -- 1.15476 1.16746 1.17071 1.18069 1.19392 Alpha virt. eigenvalues -- 1.20637 1.22123 1.22559 1.25430 1.26308 Alpha virt. eigenvalues -- 1.27945 1.31206 1.31380 1.32253 1.32376 Alpha virt. eigenvalues -- 1.35551 1.37193 1.43617 1.43889 1.44660 Alpha virt. eigenvalues -- 1.46702 1.50521 1.53320 1.56616 1.60780 Alpha virt. eigenvalues -- 1.69414 1.69478 1.77157 1.78412 1.84216 Alpha virt. eigenvalues -- 1.85147 1.89651 1.90644 1.93462 1.98711 Alpha virt. eigenvalues -- 2.00235 2.01353 2.02983 2.07465 2.10299 Alpha virt. eigenvalues -- 2.13620 2.15027 2.16216 2.19713 2.22272 Alpha virt. eigenvalues -- 2.24035 2.26397 2.27829 2.29659 2.30467 Alpha virt. eigenvalues -- 2.32338 2.33714 2.37202 2.37924 2.41678 Alpha virt. eigenvalues -- 2.42264 2.43393 2.47551 2.48412 2.49697 Alpha virt. eigenvalues -- 2.50322 2.54015 2.55995 2.56855 2.57906 Alpha virt. eigenvalues -- 2.62017 2.62943 2.64363 2.68030 2.69187 Alpha virt. eigenvalues -- 2.70536 2.71504 2.74700 2.80179 2.80420 Alpha virt. eigenvalues -- 2.80926 2.82433 2.82600 2.85031 2.88291 Alpha virt. eigenvalues -- 2.88497 2.90476 2.92034 2.92389 2.94461 Alpha virt. eigenvalues -- 2.94637 2.98375 3.00853 3.01755 3.05009 Alpha virt. eigenvalues -- 3.07226 3.08583 3.09975 3.13713 3.14287 Alpha virt. eigenvalues -- 3.15021 3.19136 3.19921 3.21955 3.25641 Alpha virt. eigenvalues -- 3.25918 3.28282 3.31335 3.31456 3.33704 Alpha virt. eigenvalues -- 3.35729 3.38842 3.39410 3.40065 3.45842 Alpha virt. eigenvalues -- 3.46788 3.51341 3.52402 3.52882 3.54160 Alpha virt. eigenvalues -- 3.58279 3.63347 3.69961 3.73541 3.77776 Alpha virt. eigenvalues -- 3.78621 3.79542 3.85657 3.87487 3.89219 Alpha virt. eigenvalues -- 3.96068 3.96432 3.99941 4.03680 4.07546 Alpha virt. eigenvalues -- 4.11838 4.14924 4.16940 4.28843 4.29224 Alpha virt. eigenvalues -- 4.31384 4.37394 4.39367 4.45963 4.53098 Alpha virt. eigenvalues -- 4.70368 5.03343 5.07643 5.16471 5.34884 Alpha virt. eigenvalues -- 5.38986 5.40905 5.48942 5.57274 5.71032 Alpha virt. eigenvalues -- 5.72929 5.80037 5.80958 5.81032 5.82482 Alpha virt. eigenvalues -- 5.82548 5.85189 5.88978 5.91132 5.93665 Alpha virt. eigenvalues -- 5.93828 5.96777 6.00146 6.06942 6.11136 Alpha virt. eigenvalues -- 6.15530 6.16780 6.19098 6.22381 6.23278 Alpha virt. eigenvalues -- 6.24874 6.30748 6.34657 6.34705 6.36731 Alpha virt. eigenvalues -- 6.44541 6.48451 6.49827 6.53081 6.54352 Alpha virt. eigenvalues -- 6.58420 6.59634 6.61228 6.66107 6.71596 Alpha virt. eigenvalues -- 6.72283 6.77521 6.83294 6.85408 6.86093 Alpha virt. eigenvalues -- 6.91820 6.94046 6.97653 7.06428 7.06782 Alpha virt. eigenvalues -- 7.11890 7.14293 7.17358 7.22847 7.24398 Alpha virt. eigenvalues -- 7.24564 7.32280 7.36427 7.37478 7.44750 Alpha virt. eigenvalues -- 7.45821 7.47598 7.48590 7.50321 7.56278 Alpha virt. eigenvalues -- 7.57982 7.59926 7.60102 7.64668 7.74007 Alpha virt. eigenvalues -- 7.74993 7.77217 7.77268 7.78919 7.85670 Alpha virt. eigenvalues -- 7.91649 7.92160 7.94234 7.96787 8.00617 Alpha virt. eigenvalues -- 8.01057 8.01929 8.03351 8.05099 8.06797 Alpha virt. eigenvalues -- 8.07293 8.09634 8.13908 8.16683 8.19795 Alpha virt. eigenvalues -- 8.20514 8.23368 8.23996 8.27694 8.30544 Alpha virt. eigenvalues -- 8.32283 8.33999 8.38377 8.41403 8.42806 Alpha virt. eigenvalues -- 8.45594 8.45768 8.50765 8.52094 8.55012 Alpha virt. eigenvalues -- 8.56045 8.59431 8.61194 8.66985 8.69856 Alpha virt. eigenvalues -- 8.70390 8.77211 8.82695 8.84069 8.85930 Alpha virt. eigenvalues -- 8.86748 8.88190 8.89867 8.90316 8.93334 Alpha virt. eigenvalues -- 8.95755 8.96265 9.01248 9.07558 9.09672 Alpha virt. eigenvalues -- 9.14752 9.15581 9.36802 9.40274 9.43396 Alpha virt. eigenvalues -- 9.53190 9.65988 9.70507 9.71283 9.77192 Alpha virt. eigenvalues -- 9.79113 9.89349 9.89755 9.93515 9.95792 Alpha virt. eigenvalues -- 10.03500 10.07338 10.24627 10.39288 10.40624 Alpha virt. eigenvalues -- 10.48261 10.56074 10.65660 10.70983 10.92290 Alpha virt. eigenvalues -- 11.27540 11.39723 11.67701 11.77383 11.77580 Alpha virt. eigenvalues -- 11.91305 12.02087 12.15522 13.30842 14.64406 Alpha virt. eigenvalues -- 15.14885 24.72510 28.74031 29.02045 29.10884 Alpha virt. eigenvalues -- 29.17018 38.27943 84.14573 148.08789 197.59660 Alpha virt. eigenvalues -- 451.16193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603595 0.316511 0.353904 -0.005105 -0.000565 -0.000565 2 H 0.316511 0.493698 -0.008819 0.058242 -0.005544 -0.005544 3 H 0.353904 -0.008819 0.593928 0.006036 -0.000164 -0.000164 4 N -0.005105 0.058242 0.006036 6.650589 0.300495 0.300495 5 H -0.000565 -0.005544 -0.000164 0.300495 0.576046 0.005944 6 H -0.000565 -0.005544 -0.000164 0.300495 0.005944 0.576046 7 C 0.003436 -0.012734 -0.001017 0.271519 -0.041028 -0.041028 8 H 0.000269 0.002014 0.000023 -0.053938 0.002834 0.002834 9 H 0.001059 -0.000189 0.000071 -0.054515 -0.014137 -0.001259 10 H 0.001059 -0.000189 0.000071 -0.054515 -0.001259 -0.014137 7 8 9 10 1 S 0.003436 0.000269 0.001059 0.001059 2 H -0.012734 0.002014 -0.000189 -0.000189 3 H -0.001017 0.000023 0.000071 0.000071 4 N 0.271519 -0.053938 -0.054515 -0.054515 5 H -0.041028 0.002834 -0.014137 -0.001259 6 H -0.041028 0.002834 -0.001259 -0.014137 7 C 4.610672 0.394483 0.416643 0.416643 8 H 0.394483 0.647861 -0.017326 -0.017326 9 H 0.416643 -0.017326 0.633744 -0.013481 10 H 0.416643 -0.017326 -0.013481 0.633744 Mulliken charges: 1 1 S -0.273598 2 H 0.162553 3 H 0.056130 4 N -0.419303 5 H 0.177378 6 H 0.177378 7 C -0.017589 8 H 0.038271 9 H 0.049390 10 H 0.049390 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054915 4 N -0.064547 7 C 0.119462 APT charges: 1 1 S -0.270053 2 H 0.275395 3 H 0.036131 4 N -0.504748 5 H 0.123281 6 H 0.123281 7 C 0.298855 8 H -0.067132 9 H -0.007505 10 H -0.007505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041473 4 N -0.258186 7 C 0.216713 Electronic spatial extent (au): = 547.5612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5602 Y= -1.6428 Z= -0.0000 Tot= 3.0419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4128 YY= -26.1091 ZZ= -29.5609 XY= 0.2562 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2815 YY= 1.5851 ZZ= -1.8666 XY= 0.2562 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3935 YYY= 5.8159 ZZZ= -0.0000 XYY= 2.8146 XXY= -5.6836 XXZ= 0.0000 XZZ= 6.7227 YZZ= -5.4595 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.9914 YYYY= -421.4077 ZZZZ= -51.2152 XXXY= 115.9472 XXXZ= 0.0000 YYYX= 113.6858 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.8237 XXZZ= -48.0470 YYZZ= -88.5048 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4299 N-N= 1.020409784218D+02 E-N=-1.377083797382D+03 KE= 4.941817826999D+02 Exact polarizability: 54.009 -5.358 59.025 0.000 0.000 48.346 Approx polarizability: 73.875 -2.900 76.570 0.000 0.000 67.552 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013262 0.000021818 0.000000000 2 1 0.000008630 -0.000014038 -0.000000000 3 1 -0.000005915 0.000002815 0.000000000 4 7 0.000225105 -0.000198990 -0.000000000 5 1 -0.000006226 0.000012626 0.000012492 6 1 -0.000006226 0.000012626 -0.000012492 7 6 0.000479836 -0.001013826 -0.000000000 8 1 0.000698829 0.000352287 0.000000000 9 1 -0.000690385 0.000412341 -0.000543966 10 1 -0.000690385 0.000412341 0.000543966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013826 RMS 0.000358125 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0494334868 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0452737594 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.13D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000112 0.000191 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361842882 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44704952D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.85D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.12D-04 4.23D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.17D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.70D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83210 -14.31888 -10.20176 -7.91462 -5.87749 Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89677 -0.71716 -0.67855 Alpha occ. eigenvalues -- -0.51257 -0.46348 -0.43219 -0.41223 -0.38632 Alpha occ. eigenvalues -- -0.34808 -0.26218 -0.24369 Alpha virt. eigenvalues -- -0.01354 0.01101 0.01251 0.03071 0.03128 Alpha virt. eigenvalues -- 0.04474 0.05574 0.06010 0.08138 0.08556 Alpha virt. eigenvalues -- 0.09850 0.09939 0.10672 0.11810 0.13131 Alpha virt. eigenvalues -- 0.14255 0.14756 0.14965 0.16174 0.17413 Alpha virt. eigenvalues -- 0.18807 0.19303 0.19661 0.20486 0.20915 Alpha virt. eigenvalues -- 0.21660 0.22708 0.24167 0.25726 0.25813 Alpha virt. eigenvalues -- 0.26380 0.26718 0.27604 0.28342 0.28754 Alpha virt. eigenvalues -- 0.29376 0.30006 0.30725 0.31106 0.31610 Alpha virt. eigenvalues -- 0.31949 0.33513 0.35082 0.35514 0.36161 Alpha virt. eigenvalues -- 0.37186 0.37293 0.37510 0.38696 0.39644 Alpha virt. eigenvalues -- 0.40394 0.41738 0.43633 0.45310 0.46177 Alpha virt. eigenvalues -- 0.47157 0.47187 0.49510 0.50056 0.50783 Alpha virt. eigenvalues -- 0.51872 0.53216 0.53828 0.56497 0.56950 Alpha virt. eigenvalues -- 0.59909 0.61743 0.62899 0.65508 0.68904 Alpha virt. eigenvalues -- 0.69423 0.69878 0.73514 0.77482 0.78111 Alpha virt. eigenvalues -- 0.80335 0.80961 0.82234 0.83552 0.83741 Alpha virt. eigenvalues -- 0.85245 0.85949 0.88619 0.90382 0.94568 Alpha virt. eigenvalues -- 0.95437 0.96026 0.98568 0.98818 1.00296 Alpha virt. eigenvalues -- 1.02789 1.05519 1.06013 1.06631 1.07952 Alpha virt. eigenvalues -- 1.09180 1.09732 1.10682 1.13136 1.14592 Alpha virt. eigenvalues -- 1.15404 1.16740 1.17024 1.18033 1.19666 Alpha virt. eigenvalues -- 1.20645 1.21833 1.22572 1.25350 1.26102 Alpha virt. eigenvalues -- 1.27868 1.31182 1.31473 1.32094 1.32361 Alpha virt. eigenvalues -- 1.35626 1.37379 1.43643 1.43655 1.45041 Alpha virt. eigenvalues -- 1.46708 1.50648 1.53060 1.56580 1.60826 Alpha virt. eigenvalues -- 1.69146 1.69426 1.77118 1.78519 1.84200 Alpha virt. eigenvalues -- 1.85245 1.89562 1.91190 1.93391 1.98704 Alpha virt. eigenvalues -- 2.00065 2.01375 2.02741 2.07453 2.10365 Alpha virt. eigenvalues -- 2.13954 2.14911 2.16659 2.19596 2.22630 Alpha virt. eigenvalues -- 2.23130 2.26414 2.27784 2.29708 2.30499 Alpha virt. eigenvalues -- 2.32156 2.33709 2.37283 2.38165 2.41793 Alpha virt. eigenvalues -- 2.42348 2.43396 2.47661 2.48446 2.49932 Alpha virt. eigenvalues -- 2.50276 2.53996 2.56012 2.57078 2.57418 Alpha virt. eigenvalues -- 2.62071 2.63154 2.64398 2.68036 2.69157 Alpha virt. eigenvalues -- 2.70542 2.71426 2.74570 2.80121 2.80393 Alpha virt. eigenvalues -- 2.80936 2.82337 2.82485 2.85072 2.88394 Alpha virt. eigenvalues -- 2.88580 2.90660 2.92232 2.92688 2.94297 Alpha virt. eigenvalues -- 2.94422 2.98502 3.00879 3.01266 3.05150 Alpha virt. eigenvalues -- 3.07235 3.08598 3.09286 3.12764 3.14289 Alpha virt. eigenvalues -- 3.14869 3.19352 3.19835 3.22682 3.25322 Alpha virt. eigenvalues -- 3.26074 3.28256 3.31371 3.31710 3.34057 Alpha virt. eigenvalues -- 3.36137 3.38978 3.39526 3.39844 3.45803 Alpha virt. eigenvalues -- 3.46815 3.51391 3.52245 3.52960 3.54080 Alpha virt. eigenvalues -- 3.58298 3.63396 3.69925 3.73626 3.77802 Alpha virt. eigenvalues -- 3.79226 3.79323 3.85336 3.86686 3.89883 Alpha virt. eigenvalues -- 3.96392 3.96501 3.99889 4.03577 4.07539 Alpha virt. eigenvalues -- 4.11756 4.14817 4.16673 4.29127 4.29161 Alpha virt. eigenvalues -- 4.31347 4.37445 4.39391 4.45952 4.53098 Alpha virt. eigenvalues -- 4.70309 5.03545 5.07496 5.16594 5.34448 Alpha virt. eigenvalues -- 5.39514 5.41066 5.48779 5.57425 5.70985 Alpha virt. eigenvalues -- 5.73250 5.80263 5.80378 5.81092 5.82092 Alpha virt. eigenvalues -- 5.82536 5.85128 5.88903 5.91132 5.93594 Alpha virt. eigenvalues -- 5.93640 5.97077 6.00843 6.06711 6.11344 Alpha virt. eigenvalues -- 6.15479 6.15961 6.19569 6.22040 6.23269 Alpha virt. eigenvalues -- 6.24989 6.31047 6.34756 6.34988 6.36501 Alpha virt. eigenvalues -- 6.44303 6.48417 6.49773 6.53129 6.54777 Alpha virt. eigenvalues -- 6.58482 6.59738 6.60817 6.66211 6.71799 Alpha virt. eigenvalues -- 6.72087 6.77346 6.83532 6.85692 6.86095 Alpha virt. eigenvalues -- 6.92143 6.94026 6.97692 7.06375 7.06730 Alpha virt. eigenvalues -- 7.11477 7.14588 7.16875 7.22684 7.24223 Alpha virt. eigenvalues -- 7.24430 7.32320 7.36859 7.37185 7.44789 Alpha virt. eigenvalues -- 7.45603 7.47316 7.47816 7.51194 7.56410 Alpha virt. eigenvalues -- 7.57796 7.59852 7.60521 7.65118 7.73967 Alpha virt. eigenvalues -- 7.75127 7.76650 7.77487 7.78749 7.85049 Alpha virt. eigenvalues -- 7.91758 7.92316 7.94512 7.96705 8.01032 Alpha virt. eigenvalues -- 8.01222 8.02055 8.03346 8.05013 8.06642 Alpha virt. eigenvalues -- 8.07114 8.09515 8.13951 8.16714 8.20083 Alpha virt. eigenvalues -- 8.20230 8.23089 8.23966 8.27840 8.30266 Alpha virt. eigenvalues -- 8.32106 8.34476 8.38097 8.41374 8.43004 Alpha virt. eigenvalues -- 8.44972 8.46680 8.50929 8.52155 8.54509 Alpha virt. eigenvalues -- 8.55747 8.59204 8.61374 8.67288 8.70123 Alpha virt. eigenvalues -- 8.70849 8.76142 8.83148 8.84053 8.85922 Alpha virt. eigenvalues -- 8.86739 8.88017 8.88896 8.89579 8.92972 Alpha virt. eigenvalues -- 8.95807 8.97564 9.00974 9.09236 9.09751 Alpha virt. eigenvalues -- 9.14715 9.16137 9.36495 9.40267 9.43862 Alpha virt. eigenvalues -- 9.53106 9.65998 9.70604 9.72142 9.76713 Alpha virt. eigenvalues -- 9.78204 9.88261 9.89896 9.93729 9.95894 Alpha virt. eigenvalues -- 10.03099 10.07767 10.25292 10.40041 10.40570 Alpha virt. eigenvalues -- 10.47361 10.56495 10.65548 10.70914 10.92138 Alpha virt. eigenvalues -- 11.27390 11.39805 11.67682 11.77294 11.77662 Alpha virt. eigenvalues -- 11.91231 12.02703 12.15059 13.31239 14.64351 Alpha virt. eigenvalues -- 15.15005 24.72506 28.74026 29.02018 29.10870 Alpha virt. eigenvalues -- 29.17015 38.27964 84.14569 148.08770 197.59666 Alpha virt. eigenvalues -- 451.16188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604062 0.316248 0.353825 -0.005002 -0.000567 -0.000567 2 H 0.316248 0.493021 -0.008771 0.058039 -0.005602 -0.005602 3 H 0.353825 -0.008771 0.593930 0.006084 -0.000178 -0.000178 4 N -0.005002 0.058039 0.006084 6.653644 0.299865 0.299865 5 H -0.000567 -0.005602 -0.000178 0.299865 0.577512 0.006252 6 H -0.000567 -0.005602 -0.000178 0.299865 0.006252 0.577512 7 C 0.003588 -0.012273 -0.001025 0.271863 -0.042038 -0.042038 8 H 0.000292 0.001981 0.000024 -0.054894 0.002475 0.002475 9 H 0.001018 -0.000150 0.000075 -0.053975 -0.013830 -0.001230 10 H 0.001018 -0.000150 0.000075 -0.053975 -0.001230 -0.013830 7 8 9 10 1 S 0.003588 0.000292 0.001018 0.001018 2 H -0.012273 0.001981 -0.000150 -0.000150 3 H -0.001025 0.000024 0.000075 0.000075 4 N 0.271863 -0.054894 -0.053975 -0.053975 5 H -0.042038 0.002475 -0.013830 -0.001230 6 H -0.042038 0.002475 -0.001230 -0.013830 7 C 4.611372 0.397320 0.415284 0.415284 8 H 0.397320 0.645691 -0.016881 -0.016881 9 H 0.415284 -0.016881 0.633286 -0.013742 10 H 0.415284 -0.016881 -0.013742 0.633286 Mulliken charges: 1 1 S -0.273915 2 H 0.163260 3 H 0.056140 4 N -0.421515 5 H 0.177341 6 H 0.177341 7 C -0.017337 8 H 0.038398 9 H 0.050143 10 H 0.050143 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054515 4 N -0.066832 7 C 0.121347 APT charges: 1 1 S -0.270442 2 H 0.275616 3 H 0.036204 4 N -0.504985 5 H 0.123233 6 H 0.123233 7 C 0.296643 8 H -0.064185 9 H -0.007658 10 H -0.007658 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041378 4 N -0.258520 7 C 0.217142 Electronic spatial extent (au): = 547.4526 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5543 Y= -1.6418 Z= 0.0000 Tot= 3.0365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3869 YY= -26.1130 ZZ= -29.5946 XY= 0.2451 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3113 YY= 1.5852 ZZ= -1.8965 XY= 0.2451 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4369 YYY= 5.8322 ZZZ= 0.0000 XYY= 2.8922 XXY= -5.7908 XXZ= -0.0000 XZZ= 6.7122 YZZ= -5.3876 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0773 YYYY= -421.2410 ZZZZ= -51.2049 XXXY= 115.8060 XXXZ= -0.0000 YYYX= 113.3794 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.5168 XXZZ= -48.0470 YYZZ= -88.6324 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4509 N-N= 1.020452737594D+02 E-N=-1.377092887876D+03 KE= 4.941815411727D+02 Exact polarizability: 54.069 -5.373 58.958 0.000 0.000 48.315 Approx polarizability: 74.006 -2.935 76.472 -0.000 -0.000 67.490 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013227 -0.000022508 -0.000000000 2 1 -0.000008923 0.000014279 0.000000000 3 1 0.000006191 -0.000002389 -0.000000000 4 7 -0.000223593 0.000198756 0.000000000 5 1 0.000006034 -0.000012001 -0.000012000 6 1 0.000006034 -0.000012001 0.000012000 7 6 -0.000494648 0.001013029 0.000000000 8 1 -0.000700339 -0.000350824 -0.000000000 9 1 0.000698010 -0.000413170 0.000539181 10 1 0.000698010 -0.000413170 -0.000539181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013029 RMS 0.000359300 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 15 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472900538 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431338388 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 -0.000000 0.000204 Rot= 1.000000 0.000029 0.000008 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361842545 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44559868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43177 -0.41159 -0.38710 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14757 0.14982 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20494 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24158 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35480 0.36135 Alpha virt. eigenvalues -- 0.37193 0.37263 0.37499 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46080 Alpha virt. eigenvalues -- 0.47141 0.47222 0.49503 0.50126 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53227 0.53831 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61735 0.62941 0.65538 0.68806 Alpha virt. eigenvalues -- 0.69445 0.69873 0.73503 0.77411 0.78032 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82211 0.83630 0.83741 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88693 0.90391 0.94597 Alpha virt. eigenvalues -- 0.95417 0.95998 0.98567 0.98867 1.00147 Alpha virt. eigenvalues -- 1.02865 1.05447 1.06019 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09219 1.09725 1.10678 1.13117 1.14550 Alpha virt. eigenvalues -- 1.15434 1.16747 1.17048 1.18059 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21967 1.22579 1.25391 1.26201 Alpha virt. eigenvalues -- 1.27907 1.31188 1.31438 1.32160 1.32375 Alpha virt. eigenvalues -- 1.35591 1.37283 1.43603 1.43803 1.44839 Alpha virt. eigenvalues -- 1.46707 1.50585 1.53193 1.56604 1.60792 Alpha virt. eigenvalues -- 1.69263 1.69479 1.77133 1.78461 1.84173 Alpha virt. eigenvalues -- 1.85233 1.89609 1.90919 1.93426 1.98706 Alpha virt. eigenvalues -- 2.00151 2.01366 2.02860 2.07458 2.10331 Alpha virt. eigenvalues -- 2.13800 2.14955 2.16427 2.19643 2.22430 Alpha virt. eigenvalues -- 2.23617 2.26413 2.27799 2.29686 2.30483 Alpha virt. eigenvalues -- 2.32247 2.33711 2.37243 2.38045 2.41728 Alpha virt. eigenvalues -- 2.42309 2.43392 2.47603 2.48434 2.49733 Alpha virt. eigenvalues -- 2.50384 2.54011 2.56019 2.56956 2.57656 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64387 2.68031 2.69171 Alpha virt. eigenvalues -- 2.70538 2.71463 2.74630 2.80154 2.80397 Alpha virt. eigenvalues -- 2.80938 2.82363 2.82567 2.85052 2.88335 Alpha virt. eigenvalues -- 2.88550 2.90569 2.92104 2.92592 2.94394 Alpha virt. eigenvalues -- 2.94465 2.98453 3.00859 3.01533 3.05074 Alpha virt. eigenvalues -- 3.07231 3.08563 3.09631 3.13257 3.14292 Alpha virt. eigenvalues -- 3.14938 3.19248 3.19888 3.22318 3.25466 Alpha virt. eigenvalues -- 3.25997 3.28269 3.31348 3.31585 3.33873 Alpha virt. eigenvalues -- 3.35930 3.38918 3.39459 3.39968 3.45823 Alpha virt. eigenvalues -- 3.46800 3.51366 3.52274 3.52986 3.54112 Alpha virt. eigenvalues -- 3.58289 3.63372 3.69942 3.73584 3.77790 Alpha virt. eigenvalues -- 3.78916 3.79431 3.85479 3.87069 3.89581 Alpha virt. eigenvalues -- 3.96174 3.96528 3.99914 4.03629 4.07543 Alpha virt. eigenvalues -- 4.11801 4.14875 4.16803 4.28946 4.29231 Alpha virt. eigenvalues -- 4.31365 4.37422 4.39379 4.45957 4.53095 Alpha virt. eigenvalues -- 4.70336 5.03442 5.07566 5.16538 5.34643 Alpha virt. eigenvalues -- 5.39274 5.40985 5.48862 5.57349 5.70998 Alpha virt. eigenvalues -- 5.73094 5.80190 5.80642 5.80994 5.82315 Alpha virt. eigenvalues -- 5.82569 5.85157 5.88942 5.91141 5.93605 Alpha virt. eigenvalues -- 5.93719 5.96947 6.00469 6.06846 6.11248 Alpha virt. eigenvalues -- 6.15500 6.16363 6.19346 6.22210 6.23274 Alpha virt. eigenvalues -- 6.24929 6.30924 6.34454 6.35067 6.36635 Alpha virt. eigenvalues -- 6.44415 6.48433 6.49805 6.53100 6.54582 Alpha virt. eigenvalues -- 6.58452 6.59679 6.61025 6.66155 6.71680 Alpha virt. eigenvalues -- 6.72187 6.77429 6.83421 6.85544 6.86094 Alpha virt. eigenvalues -- 6.92012 6.94035 6.97672 7.06317 7.06802 Alpha virt. eigenvalues -- 7.11686 7.14437 7.17131 7.22782 7.24288 Alpha virt. eigenvalues -- 7.24498 7.32303 7.36703 7.37254 7.44755 Alpha virt. eigenvalues -- 7.45697 7.47685 7.48024 7.50745 7.56345 Alpha virt. eigenvalues -- 7.57891 7.59871 7.60320 7.64939 7.73977 Alpha virt. eigenvalues -- 7.75038 7.76934 7.77359 7.78809 7.85408 Alpha virt. eigenvalues -- 7.91635 7.92296 7.94387 7.96754 8.00921 Alpha virt. eigenvalues -- 8.01023 8.01998 8.03361 8.05061 8.06694 Alpha virt. eigenvalues -- 8.07211 8.09579 8.13932 8.16706 8.19907 Alpha virt. eigenvalues -- 8.20407 8.23232 8.23975 8.27776 8.30402 Alpha virt. eigenvalues -- 8.32210 8.34232 8.38211 8.41342 8.42958 Alpha virt. eigenvalues -- 8.45381 8.46108 8.50849 8.52125 8.54773 Alpha virt. eigenvalues -- 8.55897 8.59347 8.61277 8.67122 8.69981 Alpha virt. eigenvalues -- 8.70598 8.76723 8.82883 8.84058 8.85924 Alpha virt. eigenvalues -- 8.86743 8.88013 8.89224 8.90150 8.93092 Alpha virt. eigenvalues -- 8.95735 8.97108 9.01105 9.08574 9.09464 Alpha virt. eigenvalues -- 9.14704 9.15916 9.36622 9.40267 9.43660 Alpha virt. eigenvalues -- 9.53153 9.65990 9.70571 9.71733 9.76888 Alpha virt. eigenvalues -- 9.78653 9.88431 9.90274 9.93620 9.95841 Alpha virt. eigenvalues -- 10.03306 10.07555 10.24928 10.39630 10.40594 Alpha virt. eigenvalues -- 10.47850 10.56275 10.65608 10.70949 10.92214 Alpha virt. eigenvalues -- 11.27465 11.39765 11.67692 11.77333 11.77629 Alpha virt. eigenvalues -- 11.91269 12.02399 12.15282 13.31038 14.64378 Alpha virt. eigenvalues -- 15.14944 24.72508 28.74028 29.02032 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27953 84.14571 148.08780 197.59663 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603830 0.316378 0.353865 -0.005055 -0.000560 -0.000571 2 H 0.316378 0.493361 -0.008795 0.058140 -0.005604 -0.005545 3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171 4 N -0.005055 0.058140 0.006060 6.652118 0.300328 0.300015 5 H -0.000560 -0.005604 -0.000171 0.300328 0.576098 0.006100 6 H -0.000571 -0.005545 -0.000171 0.300015 0.006100 0.577474 7 C 0.003510 -0.012504 -0.001021 0.271702 -0.040927 -0.042134 8 H 0.000280 0.001997 0.000023 -0.054421 0.002595 0.002704 9 H 0.001037 -0.000112 0.000075 -0.053782 -0.013947 -0.001209 10 H 0.001042 -0.000222 0.000070 -0.054706 -0.001277 -0.014017 7 8 9 10 1 S 0.003510 0.000280 0.001037 0.001042 2 H -0.012504 0.001997 -0.000112 -0.000222 3 H -0.001021 0.000023 0.000075 0.000070 4 N 0.271702 -0.054421 -0.053782 -0.054706 5 H -0.040927 0.002595 -0.013947 -0.001277 6 H -0.042134 0.002704 -0.001209 -0.014017 7 C 4.611039 0.395898 0.414817 0.417108 8 H 0.395898 0.646799 -0.017210 -0.016994 9 H 0.414817 -0.017210 0.634446 -0.013611 10 H 0.417108 -0.016994 -0.013611 0.632548 Mulliken charges: 1 1 S -0.273755 2 H 0.162905 3 H 0.056135 4 N -0.420398 5 H 0.177365 6 H 0.177354 7 C -0.017486 8 H 0.038328 9 H 0.049496 10 H 0.050058 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065680 7 C 0.120395 APT charges: 1 1 S -0.270248 2 H 0.275507 3 H 0.036168 4 N -0.504871 5 H 0.123039 6 H 0.123477 7 C 0.297753 8 H -0.065656 9 H -0.008335 10 H -0.006833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258355 7 C 0.216929 Electronic spatial extent (au): = 547.5070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= 0.0042 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1111 ZZ= -29.5777 XY= 0.2507 XZ= 0.0085 YZ= -0.0288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5851 ZZ= -1.8814 XY= 0.2507 XZ= 0.0085 YZ= -0.0288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4150 YYY= 5.8242 ZZZ= -0.0073 XYY= 2.8530 XXY= -5.7369 XXZ= 0.0009 XZZ= 6.7174 YZZ= -5.4237 YYZ= 0.1038 XYZ= -0.0352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0346 YYYY= -421.3253 ZZZZ= -51.2101 XXXY= 115.8773 XXXZ= -0.0146 YYYX= 113.5339 YYYZ= -0.2726 ZZZX= -0.0041 ZZZY= 0.0366 XXYY= -118.6713 XXZZ= -48.0469 YYZZ= -88.5682 XXYZ= -0.0196 YYXZ= 0.0912 ZZXY= 41.4404 N-N= 1.020431338388D+02 E-N=-1.377088356286D+03 KE= 4.941816633285D+02 Exact polarizability: 54.039 -5.366 58.991 -0.009 -0.032 48.330 Approx polarizability: 73.940 -2.917 76.521 -0.013 -0.062 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000344 0.000000864 2 1 -0.000000091 0.000000167 0.000010271 3 1 0.000000146 0.000000216 -0.000004322 4 7 0.000001100 0.000000622 0.000519937 5 1 0.000070453 0.000122189 -0.000014667 6 1 -0.000070650 -0.000121941 -0.000014430 7 6 0.000000104 -0.000006769 0.000782392 8 1 -0.000000829 0.000004119 -0.001109620 9 1 -0.000105238 0.000825538 -0.000087939 10 1 0.000105075 -0.000823798 -0.000082486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109620 RMS 0.000344040 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0472900518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0431338368 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 0.000000 -0.000204 Rot= 1.000000 -0.000029 -0.000008 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361842545 A.U. after 5 cycles NFock= 5 Conv=0.90D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44559868D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.81D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89687 -0.71715 -0.67856 Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43177 -0.41159 -0.38710 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08123 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14254 0.14757 0.14982 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20494 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24158 0.25728 0.25820 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30738 0.31102 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35090 0.35480 0.36135 Alpha virt. eigenvalues -- 0.37193 0.37263 0.37499 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46080 Alpha virt. eigenvalues -- 0.47141 0.47222 0.49503 0.50126 0.50792 Alpha virt. eigenvalues -- 0.51877 0.53227 0.53831 0.56498 0.56911 Alpha virt. eigenvalues -- 0.59944 0.61735 0.62941 0.65538 0.68806 Alpha virt. eigenvalues -- 0.69445 0.69873 0.73503 0.77411 0.78032 Alpha virt. eigenvalues -- 0.80362 0.80967 0.82211 0.83630 0.83741 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88693 0.90391 0.94597 Alpha virt. eigenvalues -- 0.95417 0.95998 0.98567 0.98867 1.00147 Alpha virt. eigenvalues -- 1.02865 1.05447 1.06019 1.06628 1.07960 Alpha virt. eigenvalues -- 1.09219 1.09725 1.10678 1.13117 1.14550 Alpha virt. eigenvalues -- 1.15434 1.16747 1.17048 1.18059 1.19530 Alpha virt. eigenvalues -- 1.20641 1.21967 1.22579 1.25391 1.26201 Alpha virt. eigenvalues -- 1.27907 1.31188 1.31438 1.32160 1.32375 Alpha virt. eigenvalues -- 1.35591 1.37283 1.43603 1.43803 1.44839 Alpha virt. eigenvalues -- 1.46707 1.50585 1.53193 1.56604 1.60792 Alpha virt. eigenvalues -- 1.69263 1.69479 1.77133 1.78461 1.84173 Alpha virt. eigenvalues -- 1.85233 1.89609 1.90919 1.93426 1.98706 Alpha virt. eigenvalues -- 2.00151 2.01366 2.02860 2.07458 2.10331 Alpha virt. eigenvalues -- 2.13800 2.14955 2.16427 2.19643 2.22430 Alpha virt. eigenvalues -- 2.23617 2.26413 2.27799 2.29686 2.30483 Alpha virt. eigenvalues -- 2.32247 2.33711 2.37243 2.38045 2.41728 Alpha virt. eigenvalues -- 2.42309 2.43392 2.47603 2.48434 2.49733 Alpha virt. eigenvalues -- 2.50384 2.54011 2.56019 2.56956 2.57656 Alpha virt. eigenvalues -- 2.62044 2.63040 2.64387 2.68031 2.69171 Alpha virt. eigenvalues -- 2.70538 2.71463 2.74630 2.80154 2.80397 Alpha virt. eigenvalues -- 2.80938 2.82363 2.82567 2.85052 2.88335 Alpha virt. eigenvalues -- 2.88550 2.90569 2.92104 2.92592 2.94394 Alpha virt. eigenvalues -- 2.94465 2.98453 3.00859 3.01533 3.05074 Alpha virt. eigenvalues -- 3.07231 3.08563 3.09631 3.13257 3.14292 Alpha virt. eigenvalues -- 3.14938 3.19248 3.19888 3.22318 3.25466 Alpha virt. eigenvalues -- 3.25997 3.28269 3.31348 3.31585 3.33873 Alpha virt. eigenvalues -- 3.35930 3.38918 3.39459 3.39968 3.45823 Alpha virt. eigenvalues -- 3.46800 3.51366 3.52274 3.52986 3.54112 Alpha virt. eigenvalues -- 3.58289 3.63372 3.69942 3.73584 3.77790 Alpha virt. eigenvalues -- 3.78916 3.79431 3.85479 3.87069 3.89581 Alpha virt. eigenvalues -- 3.96174 3.96528 3.99914 4.03629 4.07543 Alpha virt. eigenvalues -- 4.11801 4.14875 4.16803 4.28946 4.29231 Alpha virt. eigenvalues -- 4.31365 4.37422 4.39379 4.45957 4.53095 Alpha virt. eigenvalues -- 4.70336 5.03442 5.07566 5.16538 5.34643 Alpha virt. eigenvalues -- 5.39274 5.40985 5.48862 5.57349 5.70998 Alpha virt. eigenvalues -- 5.73094 5.80190 5.80642 5.80994 5.82315 Alpha virt. eigenvalues -- 5.82569 5.85157 5.88942 5.91141 5.93605 Alpha virt. eigenvalues -- 5.93719 5.96947 6.00469 6.06846 6.11248 Alpha virt. eigenvalues -- 6.15500 6.16363 6.19346 6.22210 6.23274 Alpha virt. eigenvalues -- 6.24929 6.30924 6.34454 6.35067 6.36635 Alpha virt. eigenvalues -- 6.44415 6.48433 6.49805 6.53100 6.54582 Alpha virt. eigenvalues -- 6.58452 6.59679 6.61025 6.66155 6.71680 Alpha virt. eigenvalues -- 6.72187 6.77429 6.83421 6.85544 6.86094 Alpha virt. eigenvalues -- 6.92012 6.94035 6.97672 7.06317 7.06802 Alpha virt. eigenvalues -- 7.11686 7.14437 7.17131 7.22782 7.24288 Alpha virt. eigenvalues -- 7.24498 7.32303 7.36703 7.37254 7.44755 Alpha virt. eigenvalues -- 7.45697 7.47685 7.48024 7.50745 7.56345 Alpha virt. eigenvalues -- 7.57891 7.59871 7.60320 7.64939 7.73977 Alpha virt. eigenvalues -- 7.75038 7.76934 7.77359 7.78809 7.85408 Alpha virt. eigenvalues -- 7.91635 7.92296 7.94387 7.96754 8.00921 Alpha virt. eigenvalues -- 8.01023 8.01998 8.03361 8.05061 8.06694 Alpha virt. eigenvalues -- 8.07211 8.09579 8.13932 8.16706 8.19907 Alpha virt. eigenvalues -- 8.20407 8.23232 8.23975 8.27776 8.30402 Alpha virt. eigenvalues -- 8.32210 8.34232 8.38211 8.41342 8.42958 Alpha virt. eigenvalues -- 8.45381 8.46108 8.50849 8.52125 8.54773 Alpha virt. eigenvalues -- 8.55897 8.59347 8.61277 8.67122 8.69981 Alpha virt. eigenvalues -- 8.70598 8.76723 8.82883 8.84058 8.85924 Alpha virt. eigenvalues -- 8.86743 8.88013 8.89224 8.90150 8.93092 Alpha virt. eigenvalues -- 8.95735 8.97108 9.01105 9.08574 9.09464 Alpha virt. eigenvalues -- 9.14704 9.15916 9.36622 9.40267 9.43660 Alpha virt. eigenvalues -- 9.53153 9.65990 9.70571 9.71733 9.76888 Alpha virt. eigenvalues -- 9.78653 9.88431 9.90274 9.93620 9.95841 Alpha virt. eigenvalues -- 10.03306 10.07555 10.24928 10.39630 10.40594 Alpha virt. eigenvalues -- 10.47850 10.56275 10.65608 10.70949 10.92214 Alpha virt. eigenvalues -- 11.27465 11.39765 11.67692 11.77333 11.77629 Alpha virt. eigenvalues -- 11.91269 12.02399 12.15282 13.31038 14.64378 Alpha virt. eigenvalues -- 15.14944 24.72508 28.74028 29.02032 29.10877 Alpha virt. eigenvalues -- 29.17016 38.27953 84.14571 148.08780 197.59663 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603830 0.316378 0.353865 -0.005055 -0.000571 -0.000560 2 H 0.316378 0.493361 -0.008795 0.058140 -0.005545 -0.005604 3 H 0.353865 -0.008795 0.593929 0.006060 -0.000171 -0.000171 4 N -0.005055 0.058140 0.006060 6.652118 0.300015 0.300328 5 H -0.000571 -0.005545 -0.000171 0.300015 0.577474 0.006100 6 H -0.000560 -0.005604 -0.000171 0.300328 0.006100 0.576098 7 C 0.003510 -0.012504 -0.001021 0.271702 -0.042134 -0.040927 8 H 0.000280 0.001997 0.000023 -0.054421 0.002704 0.002595 9 H 0.001042 -0.000222 0.000070 -0.054706 -0.014017 -0.001277 10 H 0.001037 -0.000112 0.000075 -0.053782 -0.001209 -0.013947 7 8 9 10 1 S 0.003510 0.000280 0.001042 0.001037 2 H -0.012504 0.001997 -0.000222 -0.000112 3 H -0.001021 0.000023 0.000070 0.000075 4 N 0.271702 -0.054421 -0.054706 -0.053782 5 H -0.042134 0.002704 -0.014017 -0.001209 6 H -0.040927 0.002595 -0.001277 -0.013947 7 C 4.611039 0.395898 0.417108 0.414817 8 H 0.395898 0.646799 -0.016994 -0.017210 9 H 0.417108 -0.016994 0.632548 -0.013611 10 H 0.414817 -0.017210 -0.013611 0.634446 Mulliken charges: 1 1 S -0.273755 2 H 0.162905 3 H 0.056135 4 N -0.420398 5 H 0.177354 6 H 0.177365 7 C -0.017486 8 H 0.038328 9 H 0.050058 10 H 0.049496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065680 7 C 0.120395 APT charges: 1 1 S -0.270248 2 H 0.275507 3 H 0.036168 4 N -0.504871 5 H 0.123477 6 H 0.123039 7 C 0.297753 8 H -0.065656 9 H -0.006833 10 H -0.008335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258355 7 C 0.216929 Electronic spatial extent (au): = 547.5070 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6423 Z= -0.0042 Tot= 3.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1111 ZZ= -29.5777 XY= 0.2507 XZ= -0.0085 YZ= 0.0288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2963 YY= 1.5851 ZZ= -1.8814 XY= 0.2507 XZ= -0.0085 YZ= 0.0288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4150 YYY= 5.8242 ZZZ= 0.0073 XYY= 2.8530 XXY= -5.7369 XXZ= -0.0009 XZZ= 6.7174 YZZ= -5.4237 YYZ= -0.1038 XYZ= 0.0352 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0346 YYYY= -421.3253 ZZZZ= -51.2101 XXXY= 115.8773 XXXZ= 0.0146 YYYX= 113.5339 YYYZ= 0.2726 ZZZX= 0.0041 ZZZY= -0.0366 XXYY= -118.6713 XXZZ= -48.0469 YYZZ= -88.5682 XXYZ= 0.0196 YYXZ= -0.0912 ZZXY= 41.4404 N-N= 1.020431338368D+02 E-N=-1.377088356282D+03 KE= 4.941816633278D+02 Exact polarizability: 54.039 -5.366 58.991 0.009 0.032 48.330 Approx polarizability: 73.940 -2.917 76.521 0.013 0.062 67.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000071 -0.000000344 -0.000000864 2 1 -0.000000091 0.000000167 -0.000010271 3 1 0.000000146 0.000000216 0.000004322 4 7 0.000001100 0.000000622 -0.000519937 5 1 -0.000070650 -0.000121941 0.000014430 6 1 0.000070453 0.000122189 0.000014667 7 6 0.000000104 -0.000006769 -0.000782392 8 1 -0.000000829 0.000004119 0.001109620 9 1 0.000105075 -0.000823798 0.000082486 10 1 -0.000105238 0.000825538 0.000087939 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109620 RMS 0.000344040 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 16 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0479630097 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0438080724 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000252 0.000089 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361839458 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44761307D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.84D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.61D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.73D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83206 -14.31904 -10.20186 -7.91457 -5.87745 Alpha occ. eigenvalues -- -5.87438 -5.86958 -0.89695 -0.71713 -0.67896 Alpha occ. eigenvalues -- -0.51162 -0.46425 -0.43213 -0.41167 -0.38681 Alpha occ. eigenvalues -- -0.34802 -0.26227 -0.24364 Alpha virt. eigenvalues -- -0.01354 0.01101 0.01243 0.03073 0.03130 Alpha virt. eigenvalues -- 0.04478 0.05568 0.06009 0.08143 0.08570 Alpha virt. eigenvalues -- 0.09862 0.09953 0.10678 0.11811 0.13125 Alpha virt. eigenvalues -- 0.14267 0.14751 0.14959 0.16191 0.17405 Alpha virt. eigenvalues -- 0.18791 0.19299 0.19642 0.20491 0.20921 Alpha virt. eigenvalues -- 0.21652 0.22714 0.24154 0.25735 0.25788 Alpha virt. eigenvalues -- 0.26400 0.26725 0.27599 0.28356 0.28732 Alpha virt. eigenvalues -- 0.29374 0.30008 0.30746 0.31096 0.31622 Alpha virt. eigenvalues -- 0.31963 0.33559 0.35068 0.35489 0.36125 Alpha virt. eigenvalues -- 0.37193 0.37243 0.37487 0.38752 0.39692 Alpha virt. eigenvalues -- 0.40383 0.41764 0.43684 0.45317 0.46091 Alpha virt. eigenvalues -- 0.47155 0.47227 0.49455 0.50151 0.50785 Alpha virt. eigenvalues -- 0.51870 0.53219 0.53875 0.56488 0.56899 Alpha virt. eigenvalues -- 0.59945 0.61621 0.62925 0.65485 0.68864 Alpha virt. eigenvalues -- 0.69428 0.69855 0.73546 0.77472 0.78098 Alpha virt. eigenvalues -- 0.80358 0.80980 0.82191 0.83602 0.83727 Alpha virt. eigenvalues -- 0.85148 0.86000 0.88704 0.90432 0.94537 Alpha virt. eigenvalues -- 0.95465 0.96012 0.98584 0.99014 1.00067 Alpha virt. eigenvalues -- 1.02773 1.05429 1.05985 1.06574 1.07968 Alpha virt. eigenvalues -- 1.09211 1.09698 1.10674 1.13061 1.14544 Alpha virt. eigenvalues -- 1.15445 1.16635 1.17070 1.18039 1.19578 Alpha virt. eigenvalues -- 1.20655 1.21988 1.22572 1.25413 1.26169 Alpha virt. eigenvalues -- 1.27831 1.31141 1.31532 1.32027 1.32248 Alpha virt. eigenvalues -- 1.35589 1.37302 1.43670 1.43768 1.44875 Alpha virt. eigenvalues -- 1.46740 1.50551 1.53204 1.56500 1.60839 Alpha virt. eigenvalues -- 1.69525 1.69564 1.77423 1.78446 1.84454 Alpha virt. eigenvalues -- 1.85175 1.89658 1.90888 1.93438 1.98787 Alpha virt. eigenvalues -- 2.00060 2.01421 2.02904 2.07495 2.10330 Alpha virt. eigenvalues -- 2.13941 2.14837 2.16443 2.19640 2.22473 Alpha virt. eigenvalues -- 2.23556 2.26262 2.27702 2.29410 2.30184 Alpha virt. eigenvalues -- 2.32232 2.33665 2.37325 2.38047 2.41772 Alpha virt. eigenvalues -- 2.42249 2.43425 2.47551 2.48350 2.49712 Alpha virt. eigenvalues -- 2.50214 2.53933 2.56020 2.56836 2.57514 Alpha virt. eigenvalues -- 2.62057 2.63029 2.64478 2.67986 2.69209 Alpha virt. eigenvalues -- 2.70552 2.71488 2.74441 2.80162 2.80440 Alpha virt. eigenvalues -- 2.80887 2.82392 2.82455 2.85078 2.88483 Alpha virt. eigenvalues -- 2.88489 2.90574 2.92070 2.92579 2.94436 Alpha virt. eigenvalues -- 2.94516 2.98266 3.00823 3.01557 3.05157 Alpha virt. eigenvalues -- 3.07190 3.08512 3.09588 3.13404 3.14323 Alpha virt. eigenvalues -- 3.14939 3.19527 3.19894 3.22294 3.25760 Alpha virt. eigenvalues -- 3.25913 3.28239 3.31354 3.31595 3.33907 Alpha virt. eigenvalues -- 3.35825 3.38972 3.39407 3.40063 3.45845 Alpha virt. eigenvalues -- 3.46785 3.51298 3.52281 3.52859 3.54092 Alpha virt. eigenvalues -- 3.58231 3.63332 3.70069 3.73572 3.77771 Alpha virt. eigenvalues -- 3.78953 3.79317 3.85522 3.87056 3.89528 Alpha virt. eigenvalues -- 3.96410 3.96724 4.00015 4.03718 4.07517 Alpha virt. eigenvalues -- 4.11573 4.15122 4.16902 4.28609 4.29165 Alpha virt. eigenvalues -- 4.31370 4.37494 4.39302 4.45822 4.53141 Alpha virt. eigenvalues -- 4.70201 5.03440 5.07706 5.16014 5.34548 Alpha virt. eigenvalues -- 5.39606 5.40902 5.48638 5.56967 5.71382 Alpha virt. eigenvalues -- 5.73164 5.80311 5.80749 5.81056 5.82289 Alpha virt. eigenvalues -- 5.82559 5.85174 5.88976 5.91197 5.93545 Alpha virt. eigenvalues -- 5.93688 5.96857 6.00647 6.07821 6.10915 Alpha virt. eigenvalues -- 6.15565 6.16772 6.19137 6.22165 6.23285 Alpha virt. eigenvalues -- 6.25070 6.30923 6.34731 6.34830 6.36154 Alpha virt. eigenvalues -- 6.44037 6.48430 6.49777 6.53119 6.54670 Alpha virt. eigenvalues -- 6.58391 6.59658 6.61642 6.65911 6.71350 Alpha virt. eigenvalues -- 6.72063 6.77185 6.83306 6.85428 6.86093 Alpha virt. eigenvalues -- 6.91840 6.94037 6.97618 7.05993 7.06684 Alpha virt. eigenvalues -- 7.11549 7.14314 7.16944 7.23788 7.24157 Alpha virt. eigenvalues -- 7.24481 7.32325 7.36740 7.37308 7.44882 Alpha virt. eigenvalues -- 7.45956 7.47986 7.47997 7.50618 7.56393 Alpha virt. eigenvalues -- 7.57966 7.60037 7.60358 7.64920 7.74103 Alpha virt. eigenvalues -- 7.74982 7.76646 7.77283 7.78906 7.85142 Alpha virt. eigenvalues -- 7.91321 7.92407 7.94381 7.96690 8.00837 Alpha virt. eigenvalues -- 8.01230 8.01631 8.03365 8.05090 8.06987 Alpha virt. eigenvalues -- 8.07085 8.09789 8.14584 8.16530 8.19937 Alpha virt. eigenvalues -- 8.20426 8.23315 8.23960 8.27699 8.30825 Alpha virt. eigenvalues -- 8.32003 8.34501 8.38174 8.41492 8.42960 Alpha virt. eigenvalues -- 8.45298 8.46074 8.50466 8.52026 8.54675 Alpha virt. eigenvalues -- 8.56108 8.59154 8.61368 8.67310 8.70262 Alpha virt. eigenvalues -- 8.70620 8.77031 8.82973 8.84066 8.85922 Alpha virt. eigenvalues -- 8.86711 8.88013 8.89469 8.89492 8.92887 Alpha virt. eigenvalues -- 8.95745 8.96863 9.00891 9.08318 9.08970 Alpha virt. eigenvalues -- 9.14871 9.16301 9.35980 9.40341 9.43357 Alpha virt. eigenvalues -- 9.53020 9.65782 9.70743 9.71736 9.77006 Alpha virt. eigenvalues -- 9.78690 9.88951 9.89813 9.93133 9.95579 Alpha virt. eigenvalues -- 10.03623 10.07467 10.24840 10.39706 10.40611 Alpha virt. eigenvalues -- 10.47953 10.56131 10.66577 10.71000 10.92395 Alpha virt. eigenvalues -- 11.27616 11.38709 11.67484 11.77200 11.77417 Alpha virt. eigenvalues -- 11.91349 12.02391 12.15251 13.31135 14.64791 Alpha virt. eigenvalues -- 15.14290 24.72521 28.74028 29.02213 29.10888 Alpha virt. eigenvalues -- 29.17020 38.27969 84.14583 148.08986 197.59683 Alpha virt. eigenvalues -- 451.16210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603871 0.316384 0.353842 -0.005154 -0.000522 -0.000522 2 H 0.316384 0.493091 -0.008792 0.057646 -0.005591 -0.005591 3 H 0.353842 -0.008792 0.593968 0.006073 -0.000184 -0.000184 4 N -0.005154 0.057646 0.006073 6.653807 0.296921 0.296921 5 H -0.000522 -0.005591 -0.000184 0.296921 0.580765 0.007450 6 H -0.000522 -0.005591 -0.000184 0.296921 0.007450 0.580765 7 C 0.003582 -0.012242 -0.000999 0.274104 -0.042056 -0.042056 8 H 0.000279 0.001977 0.000023 -0.054309 0.002484 0.002484 9 H 0.001024 -0.000062 0.000074 -0.054143 -0.013868 -0.001079 10 H 0.001024 -0.000062 0.000074 -0.054143 -0.001079 -0.013868 7 8 9 10 1 S 0.003582 0.000279 0.001024 0.001024 2 H -0.012242 0.001977 -0.000062 -0.000062 3 H -0.000999 0.000023 0.000074 0.000074 4 N 0.274104 -0.054309 -0.054143 -0.054143 5 H -0.042056 0.002484 -0.013868 -0.001079 6 H -0.042056 0.002484 -0.001079 -0.013868 7 C 4.610062 0.395667 0.415741 0.415741 8 H 0.395667 0.647544 -0.017043 -0.017043 9 H 0.415741 -0.017043 0.633111 -0.013971 10 H 0.415741 -0.017043 -0.013971 0.633111 Mulliken charges: 1 1 S -0.273806 2 H 0.163243 3 H 0.056104 4 N -0.417724 5 H 0.175680 6 H 0.175680 7 C -0.017544 8 H 0.037936 9 H 0.050215 10 H 0.050215 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054459 4 N -0.066364 7 C 0.120823 APT charges: 1 1 S -0.270138 2 H 0.275425 3 H 0.036151 4 N -0.503626 5 H 0.122217 6 H 0.122217 7 C 0.298170 8 H -0.065641 9 H -0.007387 10 H -0.007387 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041438 4 N -0.259193 7 C 0.217754 Electronic spatial extent (au): = 547.5305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5644 Y= -1.6417 Z= 0.0000 Tot= 3.0449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3509 YY= -26.1071 ZZ= -29.6049 XY= 0.2562 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3368 YY= 1.5805 ZZ= -1.9173 XY= 0.2562 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5839 YYY= 5.8011 ZZZ= 0.0000 XYY= 2.8372 XXY= -5.7555 XXZ= 0.0000 XZZ= 6.6661 YZZ= -5.4033 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.5962 YYYY= -421.2578 ZZZZ= -51.2199 XXXY= 115.7896 XXXZ= -0.0000 YYYX= 113.5512 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6820 XXZZ= -48.1277 YYZZ= -88.5699 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4870 N-N= 1.020438080724D+02 E-N=-1.377089644844D+03 KE= 4.941817798457D+02 Exact polarizability: 54.070 -5.354 58.975 0.000 0.000 48.318 Approx polarizability: 73.995 -2.900 76.497 -0.000 -0.000 67.487 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014524 0.000005586 -0.000000000 2 1 0.000010621 0.000003129 0.000000000 3 1 0.000002062 -0.000000396 0.000000000 4 7 0.001680851 0.001029874 -0.000000000 5 1 -0.001024718 -0.000399785 0.000771965 6 1 -0.001024718 -0.000399785 -0.000771965 7 6 0.000275160 -0.000356223 0.000000000 8 1 -0.000025961 -0.000069203 -0.000000000 9 1 0.000060614 0.000093401 0.000023869 10 1 0.000060614 0.000093401 -0.000023869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680851 RMS 0.000507671 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0464968607 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0423395408 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000252 -0.000089 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361839535 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44771032D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.90D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.65D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.10D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.90D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83210 -14.31897 -10.20167 -7.91462 -5.87749 Alpha occ. eigenvalues -- -5.87443 -5.86963 -0.89679 -0.71716 -0.67817 Alpha occ. eigenvalues -- -0.51406 -0.46295 -0.43141 -0.41150 -0.38742 Alpha occ. eigenvalues -- -0.34806 -0.26209 -0.24369 Alpha virt. eigenvalues -- -0.01356 0.01104 0.01259 0.03061 0.03129 Alpha virt. eigenvalues -- 0.04473 0.05580 0.06002 0.08104 0.08558 Alpha virt. eigenvalues -- 0.09856 0.09962 0.10661 0.11818 0.13135 Alpha virt. eigenvalues -- 0.14241 0.14767 0.15002 0.16148 0.17406 Alpha virt. eigenvalues -- 0.18798 0.19286 0.19685 0.20496 0.20918 Alpha virt. eigenvalues -- 0.21669 0.22698 0.24164 0.25721 0.25851 Alpha virt. eigenvalues -- 0.26405 0.26724 0.27586 0.28343 0.28716 Alpha virt. eigenvalues -- 0.29346 0.30003 0.30730 0.31109 0.31591 Alpha virt. eigenvalues -- 0.31953 0.33452 0.35114 0.35475 0.36145 Alpha virt. eigenvalues -- 0.37196 0.37283 0.37504 0.38713 0.39642 Alpha virt. eigenvalues -- 0.40408 0.41758 0.43682 0.45285 0.46076 Alpha virt. eigenvalues -- 0.47139 0.47202 0.49552 0.50098 0.50797 Alpha virt. eigenvalues -- 0.51884 0.53234 0.53788 0.56509 0.56925 Alpha virt. eigenvalues -- 0.59942 0.61855 0.62949 0.65592 0.68758 Alpha virt. eigenvalues -- 0.69454 0.69894 0.73460 0.77351 0.77962 Alpha virt. eigenvalues -- 0.80367 0.80956 0.82240 0.83668 0.83737 Alpha virt. eigenvalues -- 0.85191 0.85914 0.88690 0.90349 0.94658 Alpha virt. eigenvalues -- 0.95366 0.95986 0.98554 0.98713 1.00236 Alpha virt. eigenvalues -- 1.02955 1.05460 1.06057 1.06678 1.07953 Alpha virt. eigenvalues -- 1.09232 1.09748 1.10682 1.13177 1.14563 Alpha virt. eigenvalues -- 1.15437 1.16859 1.17013 1.18065 1.19483 Alpha virt. eigenvalues -- 1.20629 1.21969 1.22560 1.25364 1.26238 Alpha virt. eigenvalues -- 1.27979 1.31239 1.31339 1.32311 1.32497 Alpha virt. eigenvalues -- 1.35596 1.37266 1.43567 1.43779 1.44822 Alpha virt. eigenvalues -- 1.46682 1.50624 1.53181 1.56698 1.60767 Alpha virt. eigenvalues -- 1.68995 1.69385 1.76841 1.78485 1.83977 Alpha virt. eigenvalues -- 1.85205 1.89563 1.90949 1.93416 1.98630 Alpha virt. eigenvalues -- 2.00243 2.01307 2.02822 2.07420 2.10333 Alpha virt. eigenvalues -- 2.13654 2.15104 2.16401 2.19663 2.22430 Alpha virt. eigenvalues -- 2.23621 2.26552 2.27897 2.29733 2.30912 Alpha virt. eigenvalues -- 2.32254 2.33833 2.37169 2.38042 2.41694 Alpha virt. eigenvalues -- 2.42354 2.43363 2.47673 2.48499 2.49943 Alpha virt. eigenvalues -- 2.50382 2.54092 2.56027 2.57091 2.57786 Alpha virt. eigenvalues -- 2.62038 2.63050 2.64283 2.68079 2.69133 Alpha virt. eigenvalues -- 2.70527 2.71440 2.74819 2.80144 2.80380 Alpha virt. eigenvalues -- 2.80973 2.82434 2.82562 2.85033 2.88198 Alpha virt. eigenvalues -- 2.88588 2.90567 2.92178 2.92599 2.94364 Alpha virt. eigenvalues -- 2.94400 2.98620 3.00932 3.01465 3.05000 Alpha virt. eigenvalues -- 3.07272 3.08639 3.09688 3.13066 3.14248 Alpha virt. eigenvalues -- 3.14941 3.18977 3.19860 3.22329 3.25214 Alpha virt. eigenvalues -- 3.26076 3.28297 3.31353 3.31555 3.33850 Alpha virt. eigenvalues -- 3.36036 3.38818 3.39544 3.39866 3.45802 Alpha virt. eigenvalues -- 3.46813 3.51432 3.52351 3.53008 3.54132 Alpha virt. eigenvalues -- 3.58346 3.63406 3.69815 3.73596 3.77805 Alpha virt. eigenvalues -- 3.78884 3.79546 3.85483 3.87129 3.89555 Alpha virt. eigenvalues -- 3.96026 3.96191 3.99821 4.03553 4.07562 Alpha virt. eigenvalues -- 4.12013 4.14625 4.16699 4.29208 4.29335 Alpha virt. eigenvalues -- 4.31358 4.37385 4.39444 4.46079 4.53041 Alpha virt. eigenvalues -- 4.70461 5.03445 5.07441 5.17052 5.34800 Alpha virt. eigenvalues -- 5.38894 5.41050 5.49068 5.57733 5.70620 Alpha virt. eigenvalues -- 5.73006 5.80123 5.80535 5.80971 5.82298 Alpha virt. eigenvalues -- 5.82524 5.85141 5.88907 5.91094 5.93582 Alpha virt. eigenvalues -- 5.93874 5.97025 6.00309 6.05812 6.11570 Alpha virt. eigenvalues -- 6.15441 6.16068 6.19542 6.22281 6.23263 Alpha virt. eigenvalues -- 6.24811 6.30951 6.34636 6.34915 6.37007 Alpha virt. eigenvalues -- 6.44780 6.48439 6.49829 6.53081 6.54467 Alpha virt. eigenvalues -- 6.58500 6.59733 6.60425 6.66377 6.72062 Alpha virt. eigenvalues -- 6.72337 6.77730 6.83546 6.85685 6.86095 Alpha virt. eigenvalues -- 6.92108 6.94033 6.97726 7.06763 7.06795 Alpha virt. eigenvalues -- 7.11808 7.14576 7.17257 7.21780 7.24118 Alpha virt. eigenvalues -- 7.24879 7.32300 7.36912 7.37053 7.44633 Alpha virt. eigenvalues -- 7.45512 7.47407 7.47900 7.50851 7.56294 Alpha virt. eigenvalues -- 7.57816 7.59768 7.60260 7.64958 7.73905 Alpha virt. eigenvalues -- 7.75128 7.77221 7.77410 7.78765 7.85510 Alpha virt. eigenvalues -- 7.92042 7.92043 7.94368 7.96801 8.00815 Alpha virt. eigenvalues -- 8.00969 8.02304 8.03330 8.05019 8.06332 Alpha virt. eigenvalues -- 8.07291 8.09443 8.13298 8.16871 8.19936 Alpha virt. eigenvalues -- 8.20209 8.23163 8.23994 8.27973 8.29897 Alpha virt. eigenvalues -- 8.32423 8.34084 8.38286 8.41299 8.42886 Alpha virt. eigenvalues -- 8.45503 8.46160 8.51161 8.52279 8.54748 Alpha virt. eigenvalues -- 8.55761 8.59523 8.61178 8.66978 8.69683 Alpha virt. eigenvalues -- 8.70603 8.76514 8.82870 8.84057 8.85926 Alpha virt. eigenvalues -- 8.86783 8.88172 8.89636 8.90093 8.93406 Alpha virt. eigenvalues -- 8.95831 8.96943 9.01296 9.08777 9.09920 Alpha virt. eigenvalues -- 9.14708 9.15399 9.37174 9.40250 9.43874 Alpha virt. eigenvalues -- 9.53299 9.66226 9.70434 9.71730 9.76916 Alpha virt. eigenvalues -- 9.78659 9.88955 9.89759 9.94073 9.95906 Alpha virt. eigenvalues -- 10.02995 10.07486 10.25006 10.39592 10.40578 Alpha virt. eigenvalues -- 10.47702 10.56431 10.64517 10.70907 10.91992 Alpha virt. eigenvalues -- 11.27301 11.40851 11.67912 11.77215 11.78174 Alpha virt. eigenvalues -- 11.91091 12.02325 12.15315 13.30982 14.63963 Alpha virt. eigenvalues -- 15.15527 24.72495 28.74029 29.01865 29.10866 Alpha virt. eigenvalues -- 29.17013 38.27927 84.14559 148.08586 197.59631 Alpha virt. eigenvalues -- 451.16172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603788 0.316374 0.353889 -0.004951 -0.000609 -0.000609 2 H 0.316374 0.493639 -0.008797 0.058638 -0.005550 -0.005550 3 H 0.353889 -0.008797 0.593888 0.006046 -0.000157 -0.000157 4 N -0.004951 0.058638 0.006046 6.650403 0.303447 0.303447 5 H -0.000609 -0.005550 -0.000157 0.303447 0.572817 0.004708 6 H -0.000609 -0.005550 -0.000157 0.303447 0.004708 0.572817 7 C 0.003437 -0.012774 -0.001044 0.269316 -0.041012 -0.041012 8 H 0.000282 0.002018 0.000024 -0.054536 0.002822 0.002822 9 H 0.001053 -0.000275 0.000072 -0.054363 -0.014087 -0.001403 10 H 0.001053 -0.000275 0.000072 -0.054363 -0.001403 -0.014087 7 8 9 10 1 S 0.003437 0.000282 0.001053 0.001053 2 H -0.012774 0.002018 -0.000275 -0.000275 3 H -0.001044 0.000024 0.000072 0.000072 4 N 0.269316 -0.054536 -0.054363 -0.054363 5 H -0.041012 0.002822 -0.014087 -0.001403 6 H -0.041012 0.002822 -0.001403 -0.014087 7 C 4.612002 0.396157 0.416168 0.416168 8 H 0.396157 0.646002 -0.017160 -0.017160 9 H 0.416168 -0.017160 0.633891 -0.013245 10 H 0.416168 -0.017160 -0.013245 0.633891 Mulliken charges: 1 1 S -0.273706 2 H 0.162552 3 H 0.056166 4 N -0.423084 5 H 0.179025 6 H 0.179025 7 C -0.017405 8 H 0.038730 9 H 0.049349 10 H 0.049349 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054988 4 N -0.065035 7 C 0.120023 APT charges: 1 1 S -0.270360 2 H 0.275590 3 H 0.036184 4 N -0.506140 5 H 0.124318 6 H 0.124318 7 C 0.297360 8 H -0.065678 9 H -0.007796 10 H -0.007796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041413 4 N -0.257503 7 C 0.216090 Electronic spatial extent (au): = 547.4833 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5500 Y= -1.6429 Z= -0.0000 Tot= 3.0334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4491 YY= -26.1147 ZZ= -29.5505 XY= 0.2453 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2557 YY= 1.5900 ZZ= -1.8457 XY= 0.2453 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2458 YYY= 5.8456 ZZZ= -0.0000 XYY= 2.8694 XXY= -5.7185 XXZ= -0.0000 XZZ= 6.7681 YZZ= -5.4442 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.4741 YYYY= -421.3842 ZZZZ= -51.1998 XXXY= 115.9654 XXXZ= -0.0000 YYYX= 113.5131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.6591 XXZZ= -47.9680 YYZZ= -88.5665 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.3943 N-N= 1.020423395408D+02 E-N=-1.377086830512D+03 KE= 4.941815087670D+02 Exact polarizability: 54.008 -5.377 59.007 0.000 0.000 48.343 Approx polarizability: 73.886 -2.933 76.543 0.000 0.000 67.554 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014383 -0.000006138 0.000000000 2 1 -0.000010690 -0.000003143 -0.000000000 3 1 -0.000001818 0.000000820 -0.000000000 4 7 -0.001643846 -0.001018871 0.000000000 5 1 0.001007870 0.000397774 -0.000783491 6 1 0.001007870 0.000397774 0.000783491 7 6 -0.000277664 0.000350263 -0.000000000 8 1 0.000025982 0.000068800 0.000000000 9 1 -0.000061044 -0.000093640 -0.000023451 10 1 -0.000061044 -0.000093640 0.000023451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001643846 RMS 0.000501589 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 17 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0100106247 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0058509728 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000217 -0.000136 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361818571 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44525535D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.67D+00 6.93D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.26D-01 6.73D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-09 6.85D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 2.04D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.89D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83211 -14.31963 -10.20202 -7.91444 -5.87732 Alpha occ. eigenvalues -- -5.87428 -5.86946 -0.89739 -0.71573 -0.67892 Alpha occ. eigenvalues -- -0.51330 -0.46399 -0.43163 -0.41082 -0.38743 Alpha occ. eigenvalues -- -0.34761 -0.26248 -0.24320 Alpha virt. eigenvalues -- -0.01369 0.01113 0.01238 0.03063 0.03123 Alpha virt. eigenvalues -- 0.04477 0.05568 0.05997 0.08112 0.08560 Alpha virt. eigenvalues -- 0.09767 0.09956 0.10662 0.11813 0.13131 Alpha virt. eigenvalues -- 0.14256 0.14751 0.14975 0.16161 0.17406 Alpha virt. eigenvalues -- 0.18787 0.19290 0.19661 0.20489 0.20917 Alpha virt. eigenvalues -- 0.21623 0.22708 0.24152 0.25738 0.25809 Alpha virt. eigenvalues -- 0.26395 0.26705 0.27595 0.28337 0.28736 Alpha virt. eigenvalues -- 0.29347 0.30012 0.30741 0.31122 0.31615 Alpha virt. eigenvalues -- 0.31953 0.33490 0.35103 0.35479 0.36140 Alpha virt. eigenvalues -- 0.37194 0.37243 0.37489 0.38735 0.39674 Alpha virt. eigenvalues -- 0.40404 0.41736 0.43680 0.45297 0.46057 Alpha virt. eigenvalues -- 0.47159 0.47187 0.49475 0.50105 0.50734 Alpha virt. eigenvalues -- 0.51845 0.53199 0.53817 0.56490 0.56902 Alpha virt. eigenvalues -- 0.59925 0.61709 0.62913 0.65539 0.68797 Alpha virt. eigenvalues -- 0.69420 0.69845 0.73496 0.77375 0.78000 Alpha virt. eigenvalues -- 0.80367 0.80970 0.82209 0.83624 0.83771 Alpha virt. eigenvalues -- 0.85156 0.85962 0.88674 0.90379 0.94580 Alpha virt. eigenvalues -- 0.95392 0.96024 0.98586 0.98865 1.00115 Alpha virt. eigenvalues -- 1.02842 1.05379 1.06007 1.06602 1.07997 Alpha virt. eigenvalues -- 1.09244 1.09775 1.10723 1.13066 1.14540 Alpha virt. eigenvalues -- 1.15403 1.16704 1.17027 1.17992 1.19526 Alpha virt. eigenvalues -- 1.20672 1.21901 1.22570 1.25346 1.26184 Alpha virt. eigenvalues -- 1.27888 1.31217 1.31416 1.32154 1.32350 Alpha virt. eigenvalues -- 1.35610 1.37295 1.43598 1.43764 1.44840 Alpha virt. eigenvalues -- 1.46671 1.50593 1.53257 1.56573 1.60784 Alpha virt. eigenvalues -- 1.69269 1.69467 1.77103 1.78429 1.84188 Alpha virt. eigenvalues -- 1.85156 1.89605 1.90789 1.93469 1.98600 Alpha virt. eigenvalues -- 2.00089 2.01274 2.02814 2.07492 2.10333 Alpha virt. eigenvalues -- 2.13734 2.14872 2.16352 2.19624 2.22411 Alpha virt. eigenvalues -- 2.23518 2.26306 2.27706 2.29673 2.30446 Alpha virt. eigenvalues -- 2.32209 2.33658 2.37193 2.38003 2.41557 Alpha virt. eigenvalues -- 2.42242 2.43372 2.47593 2.48430 2.49820 Alpha virt. eigenvalues -- 2.50245 2.54034 2.55955 2.56903 2.57561 Alpha virt. eigenvalues -- 2.62025 2.62985 2.64268 2.67962 2.69098 Alpha virt. eigenvalues -- 2.70504 2.71443 2.74590 2.80169 2.80429 Alpha virt. eigenvalues -- 2.80889 2.82418 2.82463 2.84935 2.88467 Alpha virt. eigenvalues -- 2.88536 2.90546 2.92119 2.92580 2.94432 Alpha virt. eigenvalues -- 2.94472 2.98424 3.00798 3.01507 3.05066 Alpha virt. eigenvalues -- 3.07427 3.08531 3.09579 3.13209 3.14245 Alpha virt. eigenvalues -- 3.14879 3.19208 3.19684 3.22292 3.25442 Alpha virt. eigenvalues -- 3.25898 3.28285 3.31326 3.31503 3.33849 Alpha virt. eigenvalues -- 3.35888 3.38817 3.39376 3.39950 3.45734 Alpha virt. eigenvalues -- 3.46710 3.51350 3.52292 3.52936 3.54029 Alpha virt. eigenvalues -- 3.58375 3.63454 3.70047 3.73414 3.77823 Alpha virt. eigenvalues -- 3.78879 3.79419 3.85399 3.87096 3.89369 Alpha virt. eigenvalues -- 3.96264 3.96357 3.99502 4.03736 4.07258 Alpha virt. eigenvalues -- 4.11062 4.14748 4.16545 4.28942 4.28983 Alpha virt. eigenvalues -- 4.30965 4.37297 4.39420 4.45766 4.52536 Alpha virt. eigenvalues -- 4.70198 5.03467 5.07534 5.16490 5.34652 Alpha virt. eigenvalues -- 5.39228 5.40942 5.48836 5.57313 5.70960 Alpha virt. eigenvalues -- 5.73004 5.80185 5.80621 5.81003 5.82249 Alpha virt. eigenvalues -- 5.82478 5.85034 5.88864 5.91070 5.93625 Alpha virt. eigenvalues -- 5.93679 5.96927 6.00445 6.06819 6.11158 Alpha virt. eigenvalues -- 6.15045 6.16375 6.19303 6.22128 6.22640 Alpha virt. eigenvalues -- 6.24903 6.30936 6.34697 6.34808 6.36533 Alpha virt. eigenvalues -- 6.44348 6.48081 6.48830 6.52454 6.54471 Alpha virt. eigenvalues -- 6.57727 6.59083 6.60950 6.64945 6.71480 Alpha virt. eigenvalues -- 6.72162 6.77409 6.83333 6.85472 6.86063 Alpha virt. eigenvalues -- 6.91882 6.93402 6.97057 7.06208 7.06396 Alpha virt. eigenvalues -- 7.11592 7.14360 7.17087 7.22866 7.24274 Alpha virt. eigenvalues -- 7.24483 7.32064 7.36846 7.37164 7.44726 Alpha virt. eigenvalues -- 7.45758 7.47671 7.47939 7.50751 7.56211 Alpha virt. eigenvalues -- 7.57899 7.59812 7.60271 7.64930 7.73959 Alpha virt. eigenvalues -- 7.75099 7.76969 7.77326 7.78802 7.85368 Alpha virt. eigenvalues -- 7.91611 7.92182 7.94235 7.96745 8.00579 Alpha virt. eigenvalues -- 8.00902 8.01923 8.03300 8.04468 8.06622 Alpha virt. eigenvalues -- 8.06976 8.09501 8.13923 8.16555 8.19436 Alpha virt. eigenvalues -- 8.20363 8.23173 8.23712 8.27764 8.30430 Alpha virt. eigenvalues -- 8.32188 8.34232 8.38185 8.41488 8.42908 Alpha virt. eigenvalues -- 8.45357 8.46092 8.50801 8.52130 8.54795 Alpha virt. eigenvalues -- 8.55827 8.59414 8.61351 8.67227 8.69994 Alpha virt. eigenvalues -- 8.70668 8.76710 8.82710 8.83865 8.85441 Alpha virt. eigenvalues -- 8.86429 8.88453 8.89763 8.89765 8.93276 Alpha virt. eigenvalues -- 8.95603 8.97013 9.00274 9.08559 9.09298 Alpha virt. eigenvalues -- 9.14699 9.15939 9.36685 9.40548 9.43611 Alpha virt. eigenvalues -- 9.53546 9.66033 9.70637 9.71754 9.77133 Alpha virt. eigenvalues -- 9.78684 9.89026 9.89828 9.93575 9.95770 Alpha virt. eigenvalues -- 10.03268 10.07501 10.24907 10.36668 10.39826 Alpha virt. eigenvalues -- 10.47854 10.56321 10.65582 10.68206 10.92244 Alpha virt. eigenvalues -- 11.27389 11.39751 11.67654 11.77274 11.77557 Alpha virt. eigenvalues -- 11.91220 12.02340 12.15287 13.31099 14.64363 Alpha virt. eigenvalues -- 15.14945 24.71930 28.73996 29.02055 29.10541 Alpha virt. eigenvalues -- 29.16527 38.27958 84.14032 148.08814 197.59693 Alpha virt. eigenvalues -- 451.15225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.607642 0.315970 0.353484 -0.006087 -0.000554 -0.000554 2 H 0.315970 0.491290 -0.007998 0.060139 -0.005817 -0.005817 3 H 0.353484 -0.007998 0.593764 0.005978 -0.000173 -0.000173 4 N -0.006087 0.060139 0.005978 6.651730 0.299377 0.299377 5 H -0.000554 -0.005817 -0.000173 0.299377 0.576721 0.006437 6 H -0.000554 -0.005817 -0.000173 0.299377 0.006437 0.576721 7 C 0.003790 -0.012837 -0.001005 0.272132 -0.041478 -0.041478 8 H 0.000261 0.002052 0.000023 -0.054472 0.002658 0.002658 9 H 0.001053 -0.000159 0.000073 -0.054228 -0.013962 -0.001287 10 H 0.001053 -0.000159 0.000073 -0.054228 -0.001287 -0.013962 7 8 9 10 1 S 0.003790 0.000261 0.001053 0.001053 2 H -0.012837 0.002052 -0.000159 -0.000159 3 H -0.001005 0.000023 0.000073 0.000073 4 N 0.272132 -0.054472 -0.054228 -0.054228 5 H -0.041478 0.002658 -0.013962 -0.001287 6 H -0.041478 0.002658 -0.001287 -0.013962 7 C 4.610824 0.395967 0.416020 0.416020 8 H 0.395967 0.646687 -0.017123 -0.017123 9 H 0.416020 -0.017123 0.633229 -0.013553 10 H 0.416020 -0.017123 -0.013553 0.633229 Mulliken charges: 1 1 S -0.276059 2 H 0.163337 3 H 0.055954 4 N -0.419720 5 H 0.178078 6 H 0.178078 7 C -0.017953 8 H 0.038410 9 H 0.049937 10 H 0.049937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.056768 4 N -0.063565 7 C 0.120332 APT charges: 1 1 S -0.274898 2 H 0.282870 3 H 0.035652 4 N -0.506922 5 H 0.123076 6 H 0.123076 7 C 0.296954 8 H -0.065267 9 H -0.007271 10 H -0.007271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.043624 4 N -0.260770 7 C 0.217146 Electronic spatial extent (au): = 547.5666 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5823 Y= -1.6695 Z= 0.0000 Tot= 3.0750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3938 YY= -26.1289 ZZ= -29.5899 XY= 0.2560 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3104 YY= 1.5753 ZZ= -1.8857 XY= 0.2560 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.5011 YYY= 5.6508 ZZZ= 0.0000 XYY= 2.9047 XXY= -5.7955 XXZ= -0.0000 XZZ= 6.7373 YZZ= -5.4564 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0364 YYYY= -421.4053 ZZZZ= -51.2484 XXXY= 115.9024 XXXZ= -0.0000 YYYX= 113.5945 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7175 XXZZ= -48.0613 YYZZ= -88.5974 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4567 N-N= 1.020058509728D+02 E-N=-1.377005089626D+03 KE= 4.941702796306D+02 Exact polarizability: 54.297 -5.595 59.242 -0.000 0.000 48.372 Approx polarizability: 74.400 -3.222 76.822 -0.000 -0.000 67.577 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003573820 -0.002170074 0.000000000 2 1 -0.003447486 0.002199081 0.000000000 3 1 -0.000028680 -0.000113830 -0.000000000 4 7 -0.000003704 0.000037102 0.000000000 5 1 -0.000027026 0.000031617 -0.000000765 6 1 -0.000027026 0.000031617 0.000000765 7 6 -0.000082367 -0.000049008 0.000000000 8 1 0.000076808 -0.000017983 -0.000000000 9 1 -0.000017170 0.000025739 0.000024742 10 1 -0.000017170 0.000025739 -0.000024742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573820 RMS 0.001068328 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0856135568 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0814608368 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000217 0.000136 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361816925 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44348333D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 2.42D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.44D+00 6.83D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.20D-01 6.53D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 3.92D-04 4.23D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.11D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.57D-09 6.79D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.64D-12 1.97D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.45D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83202 -14.31838 -10.20152 -7.91473 -5.87760 Alpha occ. eigenvalues -- -5.87452 -5.86973 -0.89637 -0.71858 -0.67822 Alpha occ. eigenvalues -- -0.51241 -0.46321 -0.43198 -0.41231 -0.38683 Alpha occ. eigenvalues -- -0.34847 -0.26187 -0.24412 Alpha virt. eigenvalues -- -0.01342 0.01093 0.01264 0.03070 0.03136 Alpha virt. eigenvalues -- 0.04475 0.05580 0.06014 0.08136 0.08568 Alpha virt. eigenvalues -- 0.09933 0.09977 0.10676 0.11816 0.13129 Alpha virt. eigenvalues -- 0.14252 0.14767 0.14986 0.16178 0.17405 Alpha virt. eigenvalues -- 0.18801 0.19295 0.19666 0.20499 0.20923 Alpha virt. eigenvalues -- 0.21698 0.22704 0.24165 0.25718 0.25831 Alpha virt. eigenvalues -- 0.26410 0.26744 0.27590 0.28363 0.28713 Alpha virt. eigenvalues -- 0.29373 0.29999 0.30735 0.31085 0.31599 Alpha virt. eigenvalues -- 0.31962 0.33522 0.35079 0.35485 0.36130 Alpha virt. eigenvalues -- 0.37196 0.37283 0.37502 0.38731 0.39659 Alpha virt. eigenvalues -- 0.40388 0.41788 0.43686 0.45307 0.46106 Alpha virt. eigenvalues -- 0.47136 0.47242 0.49531 0.50142 0.50846 Alpha virt. eigenvalues -- 0.51911 0.53254 0.53846 0.56508 0.56919 Alpha virt. eigenvalues -- 0.59964 0.61766 0.62961 0.65538 0.68824 Alpha virt. eigenvalues -- 0.69461 0.69903 0.73511 0.77448 0.78061 Alpha virt. eigenvalues -- 0.80357 0.80967 0.82221 0.83646 0.83693 Alpha virt. eigenvalues -- 0.85183 0.85957 0.88718 0.90403 0.94617 Alpha virt. eigenvalues -- 0.95441 0.95977 0.98555 0.98868 1.00180 Alpha virt. eigenvalues -- 1.02887 1.05512 1.06036 1.06653 1.07924 Alpha virt. eigenvalues -- 1.09200 1.09671 1.10634 1.13174 1.14564 Alpha virt. eigenvalues -- 1.15479 1.16789 1.17060 1.18113 1.19535 Alpha virt. eigenvalues -- 1.20613 1.22057 1.22563 1.25435 1.26221 Alpha virt. eigenvalues -- 1.27924 1.31171 1.31450 1.32180 1.32386 Alpha virt. eigenvalues -- 1.35571 1.37278 1.43661 1.43784 1.44846 Alpha virt. eigenvalues -- 1.46740 1.50580 1.53132 1.56632 1.60819 Alpha virt. eigenvalues -- 1.69314 1.69439 1.77164 1.78497 1.84230 Alpha virt. eigenvalues -- 1.85220 1.89611 1.91031 1.93386 1.98817 Alpha virt. eigenvalues -- 2.00212 2.01458 2.02912 2.07424 2.10330 Alpha virt. eigenvalues -- 2.13857 2.15072 2.16494 2.19678 2.22490 Alpha virt. eigenvalues -- 2.23663 2.26511 2.27896 2.29692 2.30522 Alpha virt. eigenvalues -- 2.32279 2.33760 2.37292 2.38091 2.41909 Alpha virt. eigenvalues -- 2.42365 2.43420 2.47630 2.48433 2.49824 Alpha virt. eigenvalues -- 2.50354 2.53993 2.56089 2.57017 2.57744 Alpha virt. eigenvalues -- 2.62067 2.63095 2.64490 2.68108 2.69243 Alpha virt. eigenvalues -- 2.70591 2.71489 2.74680 2.80145 2.80391 Alpha virt. eigenvalues -- 2.80979 2.82490 2.82495 2.85164 2.88237 Alpha virt. eigenvalues -- 2.88548 2.90595 2.92132 2.92585 2.94404 Alpha virt. eigenvalues -- 2.94405 2.98461 3.00945 3.01518 3.05093 Alpha virt. eigenvalues -- 3.07029 3.08655 3.09699 3.13263 3.14328 Alpha virt. eigenvalues -- 3.14986 3.19307 3.20079 3.22333 3.25491 Alpha virt. eigenvalues -- 3.26090 3.28253 3.31381 3.31657 3.33903 Alpha virt. eigenvalues -- 3.35966 3.38992 3.39565 3.39968 3.45919 Alpha virt. eigenvalues -- 3.46893 3.51386 3.52340 3.52932 3.54174 Alpha virt. eigenvalues -- 3.58202 3.63290 3.69831 3.73745 3.77760 Alpha virt. eigenvalues -- 3.78966 3.79451 3.85587 3.87088 3.89738 Alpha virt. eigenvalues -- 3.96132 3.96564 4.00350 4.03538 4.07741 Alpha virt. eigenvalues -- 4.12551 4.15007 4.17158 4.29036 4.29356 Alpha virt. eigenvalues -- 4.31840 4.37554 4.39355 4.46151 4.53723 Alpha virt. eigenvalues -- 4.70500 5.03418 5.07601 5.16575 5.34693 Alpha virt. eigenvalues -- 5.39286 5.40999 5.48875 5.57378 5.71048 Alpha virt. eigenvalues -- 5.73169 5.80258 5.80664 5.81018 5.82334 Alpha virt. eigenvalues -- 5.82615 5.85278 5.89029 5.91224 5.93647 Alpha virt. eigenvalues -- 5.93743 5.96945 6.00506 6.06845 6.11339 Alpha virt. eigenvalues -- 6.15969 6.16377 6.19388 6.22313 6.23901 Alpha virt. eigenvalues -- 6.24967 6.30955 6.34765 6.34832 6.36604 Alpha virt. eigenvalues -- 6.44467 6.48722 6.50778 6.53582 6.54718 Alpha virt. eigenvalues -- 6.59218 6.60233 6.61098 6.67530 6.72101 Alpha virt. eigenvalues -- 6.72223 6.77454 6.83524 6.85614 6.86121 Alpha virt. eigenvalues -- 6.92038 6.94754 6.98246 7.06361 7.07289 Alpha virt. eigenvalues -- 7.11793 7.14536 7.17161 7.22718 7.24297 Alpha virt. eigenvalues -- 7.24508 7.32562 7.36809 7.37182 7.44821 Alpha virt. eigenvalues -- 7.45700 7.47759 7.47937 7.50718 7.56490 Alpha virt. eigenvalues -- 7.57919 7.59945 7.60351 7.64961 7.74035 Alpha virt. eigenvalues -- 7.75025 7.76903 7.77360 7.78835 7.85352 Alpha virt. eigenvalues -- 7.91778 7.92273 7.94519 7.96742 8.00942 Alpha virt. eigenvalues -- 8.01347 8.02045 8.03377 8.05669 8.06777 Alpha virt. eigenvalues -- 8.07607 8.09661 8.13938 8.16810 8.20375 Alpha virt. eigenvalues -- 8.20454 8.23330 8.24281 8.27795 8.30408 Alpha virt. eigenvalues -- 8.32223 8.34261 8.38263 8.41310 8.42944 Alpha virt. eigenvalues -- 8.45369 8.46164 8.50899 8.52119 8.54748 Alpha virt. eigenvalues -- 8.55972 8.59246 8.61199 8.67056 8.69971 Alpha virt. eigenvalues -- 8.70544 8.76739 8.82988 8.84219 8.86724 Alpha virt. eigenvalues -- 8.87095 8.87661 8.89432 8.89800 8.93059 Alpha virt. eigenvalues -- 8.95986 8.96810 9.02041 9.08607 9.09594 Alpha virt. eigenvalues -- 9.14745 9.15746 9.36616 9.39964 9.43635 Alpha virt. eigenvalues -- 9.52781 9.65968 9.70527 9.71732 9.76789 Alpha virt. eigenvalues -- 9.78679 9.88920 9.89744 9.93672 9.95707 Alpha virt. eigenvalues -- 10.03326 10.07449 10.24954 10.39593 10.43813 Alpha virt. eigenvalues -- 10.47819 10.56261 10.65605 10.74409 10.92183 Alpha virt. eigenvalues -- 11.27538 11.39777 11.67734 11.77405 11.77682 Alpha virt. eigenvalues -- 11.91310 12.02437 12.15272 13.31020 14.64392 Alpha virt. eigenvalues -- 15.14946 24.73076 28.74058 29.02023 29.11219 Alpha virt. eigenvalues -- 29.17598 38.27943 84.15103 148.08760 197.59624 Alpha virt. eigenvalues -- 451.17145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.600127 0.316685 0.354270 -0.004021 -0.000579 -0.000579 2 H 0.316685 0.495572 -0.009612 0.056153 -0.005337 -0.005337 3 H 0.354270 -0.009612 0.594093 0.006142 -0.000169 -0.000169 4 N -0.004021 0.056153 0.006142 6.652483 0.300968 0.300968 5 H -0.000579 -0.005337 -0.000169 0.300968 0.576848 0.005754 6 H -0.000579 -0.005337 -0.000169 0.300968 0.005754 0.576848 7 C 0.003231 -0.012165 -0.001037 0.271310 -0.041602 -0.041602 8 H 0.000299 0.001943 0.000023 -0.054370 0.002650 0.002650 9 H 0.001025 -0.000175 0.000073 -0.054264 -0.013996 -0.001200 10 H 0.001025 -0.000175 0.000073 -0.054264 -0.001200 -0.013996 7 8 9 10 1 S 0.003231 0.000299 0.001025 0.001025 2 H -0.012165 0.001943 -0.000175 -0.000175 3 H -0.001037 0.000023 0.000073 0.000073 4 N 0.271310 -0.054370 -0.054264 -0.054264 5 H -0.041602 0.002650 -0.013996 -0.001200 6 H -0.041602 0.002650 -0.001200 -0.013996 7 C 4.611224 0.395853 0.415903 0.415903 8 H 0.395853 0.646844 -0.017076 -0.017076 9 H 0.415903 -0.017076 0.633749 -0.013670 10 H 0.415903 -0.017076 -0.013670 0.633749 Mulliken charges: 1 1 S -0.271483 2 H 0.162448 3 H 0.056313 4 N -0.421104 5 H 0.176661 6 H 0.176661 7 C -0.017019 8 H 0.038259 9 H 0.049632 10 H 0.049632 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.052722 4 N -0.067781 7 C 0.120503 APT charges: 1 1 S -0.265675 2 H 0.268258 3 H 0.036681 4 N -0.502850 5 H 0.123437 6 H 0.123437 7 C 0.298558 8 H -0.066045 9 H -0.007900 10 H -0.007900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.039264 4 N -0.255976 7 C 0.216712 Electronic spatial extent (au): = 547.4468 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5329 Y= -1.6159 Z= -0.0000 Tot= 3.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4056 YY= -26.0931 ZZ= -29.5653 XY= 0.2455 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2824 YY= 1.5949 ZZ= -1.8773 XY= 0.2455 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3324 YYY= 5.9920 ZZZ= -0.0000 XYY= 2.8037 XXY= -5.6809 XXZ= 0.0000 XZZ= 6.6979 YZZ= -5.3916 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0322 YYYY= -421.2371 ZZZZ= -51.1713 XXXY= 115.8521 XXXZ= 0.0000 YYYX= 113.4714 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.6239 XXZZ= -48.0324 YYZZ= -88.5391 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4246 N-N= 1.020814608368D+02 E-N=-1.377174064807D+03 KE= 4.941935418421D+02 Exact polarizability: 53.783 -5.141 58.743 0.000 0.000 48.289 Approx polarizability: 73.487 -2.619 76.225 0.000 0.000 67.464 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003784994 0.002305343 -0.000000000 2 1 0.003664537 -0.002340880 -0.000000000 3 1 0.000028363 0.000114743 0.000000000 4 7 0.000000336 -0.000033885 -0.000000000 5 1 0.000026508 -0.000030384 0.000001590 6 1 0.000026508 -0.000030384 -0.000001590 7 6 0.000079945 0.000047442 -0.000000000 8 1 -0.000075724 0.000018690 0.000000000 9 1 0.000017261 -0.000025343 -0.000024854 10 1 0.000017261 -0.000025343 0.000024854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003784994 RMS 0.001134101 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 18 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.9984335719 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 101.9942765322 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000115 0.000225 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361809985 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44391205D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.96D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.60D+00 6.61D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.25D-01 6.71D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.13D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.45D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.72D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.78D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.60D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83276 -14.31898 -10.20176 -7.91506 -5.87796 Alpha occ. eigenvalues -- -5.87489 -5.87006 -0.89686 -0.71613 -0.67856 Alpha occ. eigenvalues -- -0.51283 -0.46352 -0.43142 -0.41104 -0.38712 Alpha occ. eigenvalues -- -0.34792 -0.26216 -0.24362 Alpha virt. eigenvalues -- -0.01367 0.01020 0.01254 0.03067 0.03099 Alpha virt. eigenvalues -- 0.04472 0.05549 0.06006 0.08119 0.08562 Alpha virt. eigenvalues -- 0.09849 0.09955 0.10669 0.11792 0.13122 Alpha virt. eigenvalues -- 0.14229 0.14759 0.14976 0.16159 0.17396 Alpha virt. eigenvalues -- 0.18798 0.19291 0.19647 0.20480 0.20919 Alpha virt. eigenvalues -- 0.21665 0.22690 0.24151 0.25722 0.25814 Alpha virt. eigenvalues -- 0.26394 0.26722 0.27588 0.28322 0.28697 Alpha virt. eigenvalues -- 0.29353 0.30007 0.30730 0.31088 0.31610 Alpha virt. eigenvalues -- 0.31955 0.33507 0.35058 0.35485 0.36131 Alpha virt. eigenvalues -- 0.37186 0.37259 0.37497 0.38707 0.39658 Alpha virt. eigenvalues -- 0.40404 0.41756 0.43680 0.45300 0.46068 Alpha virt. eigenvalues -- 0.47099 0.47215 0.49505 0.50125 0.50783 Alpha virt. eigenvalues -- 0.51862 0.53226 0.53800 0.56446 0.56909 Alpha virt. eigenvalues -- 0.59866 0.61739 0.62920 0.65535 0.68811 Alpha virt. eigenvalues -- 0.69440 0.69890 0.73482 0.77410 0.78035 Alpha virt. eigenvalues -- 0.80199 0.80918 0.82143 0.83635 0.83714 Alpha virt. eigenvalues -- 0.85150 0.85986 0.88701 0.90354 0.94544 Alpha virt. eigenvalues -- 0.95417 0.95940 0.98423 0.98868 1.00149 Alpha virt. eigenvalues -- 1.02860 1.05431 1.06012 1.06629 1.07991 Alpha virt. eigenvalues -- 1.09215 1.09761 1.10666 1.13115 1.14546 Alpha virt. eigenvalues -- 1.15444 1.16708 1.17052 1.18050 1.19526 Alpha virt. eigenvalues -- 1.20381 1.21981 1.22519 1.25376 1.26196 Alpha virt. eigenvalues -- 1.27888 1.31083 1.31447 1.32154 1.32345 Alpha virt. eigenvalues -- 1.35566 1.37290 1.43617 1.43771 1.44838 Alpha virt. eigenvalues -- 1.46680 1.50560 1.53190 1.56606 1.60793 Alpha virt. eigenvalues -- 1.69292 1.69323 1.77134 1.78448 1.84094 Alpha virt. eigenvalues -- 1.85189 1.89567 1.90897 1.93380 1.98607 Alpha virt. eigenvalues -- 2.00157 2.01361 2.02760 2.07359 2.10094 Alpha virt. eigenvalues -- 2.13695 2.14935 2.16289 2.19625 2.22445 Alpha virt. eigenvalues -- 2.23567 2.26253 2.27728 2.29570 2.30353 Alpha virt. eigenvalues -- 2.32193 2.33654 2.37240 2.37918 2.41730 Alpha virt. eigenvalues -- 2.42087 2.43209 2.47610 2.48399 2.49815 Alpha virt. eigenvalues -- 2.50286 2.53729 2.56024 2.56961 2.57631 Alpha virt. eigenvalues -- 2.61811 2.62827 2.64367 2.67939 2.68926 Alpha virt. eigenvalues -- 2.70208 2.71351 2.74648 2.80149 2.80481 Alpha virt. eigenvalues -- 2.80690 2.82440 2.82472 2.85132 2.88343 Alpha virt. eigenvalues -- 2.88579 2.90679 2.92140 2.92575 2.94418 Alpha virt. eigenvalues -- 2.94418 2.98446 3.00915 3.01511 3.05014 Alpha virt. eigenvalues -- 3.07264 3.08576 3.09613 3.13237 3.13706 Alpha virt. eigenvalues -- 3.14796 3.19184 3.19662 3.22308 3.25444 Alpha virt. eigenvalues -- 3.25820 3.28072 3.31103 3.31483 3.33875 Alpha virt. eigenvalues -- 3.35927 3.38720 3.39431 3.39962 3.45655 Alpha virt. eigenvalues -- 3.46818 3.51280 3.52327 3.52908 3.54072 Alpha virt. eigenvalues -- 3.58297 3.63237 3.69951 3.73564 3.77865 Alpha virt. eigenvalues -- 3.78928 3.79433 3.85453 3.87090 3.89501 Alpha virt. eigenvalues -- 3.96141 3.96462 3.98787 4.03558 4.06064 Alpha virt. eigenvalues -- 4.11521 4.14876 4.16787 4.28949 4.28990 Alpha virt. eigenvalues -- 4.31014 4.37423 4.38436 4.45560 4.53049 Alpha virt. eigenvalues -- 4.70330 5.03442 5.07568 5.16534 5.34672 Alpha virt. eigenvalues -- 5.39257 5.40971 5.48855 5.57347 5.71004 Alpha virt. eigenvalues -- 5.73082 5.80198 5.80637 5.80934 5.82289 Alpha virt. eigenvalues -- 5.82410 5.84937 5.88805 5.91141 5.93635 Alpha virt. eigenvalues -- 5.93706 5.96932 6.00474 6.06828 6.11191 Alpha virt. eigenvalues -- 6.14958 6.16373 6.19347 6.22020 6.22583 Alpha virt. eigenvalues -- 6.24860 6.30944 6.34731 6.34814 6.36564 Alpha virt. eigenvalues -- 6.44224 6.46324 6.48760 6.52421 6.54508 Alpha virt. eigenvalues -- 6.57737 6.59665 6.60996 6.65602 6.71539 Alpha virt. eigenvalues -- 6.72192 6.77389 6.82379 6.84993 6.85503 Alpha virt. eigenvalues -- 6.91970 6.93617 6.97604 7.06373 7.06374 Alpha virt. eigenvalues -- 7.11617 7.14425 7.17124 7.22771 7.24266 Alpha virt. eigenvalues -- 7.24497 7.32182 7.36814 7.37172 7.44775 Alpha virt. eigenvalues -- 7.45725 7.47725 7.47937 7.50725 7.56449 Alpha virt. eigenvalues -- 7.57908 7.59878 7.60308 7.64944 7.74000 Alpha virt. eigenvalues -- 7.75046 7.76933 7.77343 7.78819 7.85346 Alpha virt. eigenvalues -- 7.91670 7.92196 7.94236 7.96474 8.00788 Alpha virt. eigenvalues -- 8.00845 8.01884 8.02162 8.04824 8.06289 Alpha virt. eigenvalues -- 8.07178 8.09236 8.13927 8.16636 8.19718 Alpha virt. eigenvalues -- 8.20366 8.23032 8.23214 8.27772 8.30386 Alpha virt. eigenvalues -- 8.32204 8.34238 8.38183 8.41331 8.42925 Alpha virt. eigenvalues -- 8.45361 8.46124 8.50789 8.51944 8.54778 Alpha virt. eigenvalues -- 8.55829 8.59322 8.61061 8.67231 8.69982 Alpha virt. eigenvalues -- 8.70809 8.76726 8.82886 8.83019 8.85745 Alpha virt. eigenvalues -- 8.86264 8.88026 8.89507 8.89769 8.92957 Alpha virt. eigenvalues -- 8.96017 8.96902 9.00300 9.08583 9.09337 Alpha virt. eigenvalues -- 9.14721 9.15836 9.36649 9.40206 9.43622 Alpha virt. eigenvalues -- 9.53132 9.65997 9.70573 9.71741 9.76940 Alpha virt. eigenvalues -- 9.78680 9.88968 9.89780 9.93625 9.95733 Alpha virt. eigenvalues -- 10.03297 10.07468 10.24929 10.37490 10.39676 Alpha virt. eigenvalues -- 10.47832 10.56287 10.65366 10.67399 10.92196 Alpha virt. eigenvalues -- 11.27466 11.39763 11.67693 11.77341 11.77622 Alpha virt. eigenvalues -- 11.91267 12.02393 12.15281 13.31051 14.64378 Alpha virt. eigenvalues -- 15.14944 24.71914 28.73937 29.02031 29.10338 Alpha virt. eigenvalues -- 29.16488 38.27954 84.13999 148.08783 197.59662 Alpha virt. eigenvalues -- 451.15203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604071 0.316593 0.353061 -0.005138 -0.000548 -0.000548 2 H 0.316593 0.493495 -0.008726 0.058323 -0.005553 -0.005553 3 H 0.353061 -0.008726 0.593944 0.005882 -0.000170 -0.000170 4 N -0.005138 0.058323 0.005882 6.652310 0.300237 0.300237 5 H -0.000548 -0.005553 -0.000170 0.300237 0.576746 0.006051 6 H -0.000548 -0.005553 -0.000170 0.300237 0.006051 0.576746 7 C 0.003602 -0.012463 -0.000991 0.271795 -0.041574 -0.041574 8 H 0.000272 0.001996 0.000023 -0.054420 0.002645 0.002645 9 H 0.001049 -0.000164 0.000072 -0.054266 -0.013970 -0.001238 10 H 0.001049 -0.000164 0.000072 -0.054266 -0.001238 -0.013970 7 8 9 10 1 S 0.003602 0.000272 0.001049 0.001049 2 H -0.012463 0.001996 -0.000164 -0.000164 3 H -0.000991 0.000023 0.000072 0.000072 4 N 0.271795 -0.054420 -0.054266 -0.054266 5 H -0.041574 0.002645 -0.013970 -0.001238 6 H -0.041574 0.002645 -0.001238 -0.013970 7 C 4.611078 0.395915 0.415959 0.415959 8 H 0.395915 0.646798 -0.017100 -0.017100 9 H 0.415959 -0.017100 0.633506 -0.013631 10 H 0.415959 -0.017100 -0.013631 0.633506 Mulliken charges: 1 1 S -0.273464 2 H 0.162218 3 H 0.057004 4 N -0.420696 5 H 0.177374 6 H 0.177374 7 C -0.017705 8 H 0.038327 9 H 0.049783 10 H 0.049783 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054242 4 N -0.065947 7 C 0.120189 APT charges: 1 1 S -0.269236 2 H 0.275133 3 H 0.035471 4 N -0.504840 5 H 0.123252 6 H 0.123252 7 C 0.297803 8 H -0.065668 9 H -0.007584 10 H -0.007584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041368 4 N -0.258335 7 C 0.216967 Electronic spatial extent (au): = 547.6358 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5559 Y= -1.6426 Z= 0.0000 Tot= 3.0382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4028 YY= -26.1130 ZZ= -29.5888 XY= 0.2580 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2987 YY= 1.5885 ZZ= -1.8872 XY= 0.2580 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4037 YYY= 5.8114 ZZZ= 0.0000 XYY= 2.8833 XXY= -5.7651 XXZ= 0.0000 XZZ= 6.7210 YZZ= -5.4537 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0192 YYYY= -421.5293 ZZZZ= -51.2303 XXXY= 115.8766 XXXZ= 0.0000 YYYX= 113.6196 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.7880 XXZZ= -48.0556 YYZZ= -88.6689 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4462 N-N= 1.019942765322D+02 E-N=-1.376979296763D+03 KE= 4.941693385740D+02 Exact polarizability: 54.084 -5.293 59.165 -0.000 0.000 48.351 Approx polarizability: 74.055 -2.744 76.836 -0.000 0.000 67.547 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002253935 0.004401767 -0.000000000 2 1 0.000140168 -0.000015710 0.000000000 3 1 -0.002394829 -0.004379435 0.000000000 4 7 -0.000002702 -0.000003694 0.000000000 5 1 -0.000000214 0.000000107 0.000000620 6 1 -0.000000214 0.000000107 -0.000000620 7 6 0.000000853 -0.000000366 0.000000000 8 1 -0.000004440 0.000000495 0.000000000 9 1 0.000003721 -0.000001636 -0.000002849 10 1 0.000003721 -0.000001636 0.000002849 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401767 RMS 0.001283101 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0971339276 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0929785567 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000115 -0.000225 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000030 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361808255 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.45240437D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.51D+00 7.15D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.21D-01 6.55D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.07D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.52D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-09 6.91D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.87D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.71D-15 7.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83139 -14.31902 -10.20177 -7.91413 -5.87698 Alpha occ. eigenvalues -- -5.87392 -5.86914 -0.89689 -0.71820 -0.67857 Alpha occ. eigenvalues -- -0.51286 -0.46368 -0.43215 -0.41212 -0.38713 Alpha occ. eigenvalues -- -0.34816 -0.26219 -0.24371 Alpha virt. eigenvalues -- -0.01344 0.01179 0.01250 0.03067 0.03162 Alpha virt. eigenvalues -- 0.04480 0.05601 0.06006 0.08128 0.08566 Alpha virt. eigenvalues -- 0.09868 0.09960 0.10670 0.11837 0.13138 Alpha virt. eigenvalues -- 0.14280 0.14760 0.14985 0.16180 0.17414 Alpha virt. eigenvalues -- 0.18791 0.19295 0.19680 0.20508 0.20921 Alpha virt. eigenvalues -- 0.21656 0.22722 0.24167 0.25734 0.25826 Alpha virt. eigenvalues -- 0.26411 0.26728 0.27597 0.28377 0.28754 Alpha virt. eigenvalues -- 0.29366 0.30004 0.30746 0.31117 0.31605 Alpha virt. eigenvalues -- 0.31961 0.33504 0.35125 0.35479 0.36139 Alpha virt. eigenvalues -- 0.37202 0.37267 0.37495 0.38760 0.39675 Alpha virt. eigenvalues -- 0.40389 0.41768 0.43686 0.45304 0.46095 Alpha virt. eigenvalues -- 0.47197 0.47214 0.49502 0.50123 0.50799 Alpha virt. eigenvalues -- 0.51890 0.53226 0.53864 0.56550 0.56914 Alpha virt. eigenvalues -- 0.60022 0.61737 0.62954 0.65544 0.68811 Alpha virt. eigenvalues -- 0.69443 0.69857 0.73524 0.77414 0.78026 Alpha virt. eigenvalues -- 0.80495 0.81047 0.82288 0.83635 0.83751 Alpha virt. eigenvalues -- 0.85191 0.85930 0.88692 0.90429 0.94648 Alpha virt. eigenvalues -- 0.95417 0.96059 0.98722 0.98865 1.00146 Alpha virt. eigenvalues -- 1.02870 1.05458 1.06032 1.06627 1.07928 Alpha virt. eigenvalues -- 1.09228 1.09687 1.10691 1.13127 1.14558 Alpha virt. eigenvalues -- 1.15437 1.16783 1.17038 1.18056 1.19532 Alpha virt. eigenvalues -- 1.20891 1.21976 1.22625 1.25410 1.26209 Alpha virt. eigenvalues -- 1.27923 1.31298 1.31420 1.32182 1.32394 Alpha virt. eigenvalues -- 1.35613 1.37281 1.43642 1.43778 1.44851 Alpha virt. eigenvalues -- 1.46729 1.50613 1.53194 1.56601 1.60813 Alpha virt. eigenvalues -- 1.69291 1.69582 1.77134 1.78484 1.84321 Alpha virt. eigenvalues -- 1.85188 1.89650 1.90927 1.93475 1.98802 Alpha virt. eigenvalues -- 2.00148 2.01367 2.02966 2.07555 2.10570 Alpha virt. eigenvalues -- 2.13891 2.15013 2.16567 2.19679 2.22456 Alpha virt. eigenvalues -- 2.23615 2.26562 2.27873 2.29761 2.30639 Alpha virt. eigenvalues -- 2.32296 2.33778 2.37246 2.38168 2.41735 Alpha virt. eigenvalues -- 2.42520 2.43578 2.47611 2.48459 2.49828 Alpha virt. eigenvalues -- 2.50313 2.54294 2.56023 2.56959 2.57668 Alpha virt. eigenvalues -- 2.62259 2.63277 2.64390 2.68140 2.69305 Alpha virt. eigenvalues -- 2.70989 2.71584 2.74618 2.80156 2.80341 Alpha virt. eigenvalues -- 2.81185 2.82472 2.82481 2.84967 2.88360 Alpha virt. eigenvalues -- 2.88498 2.90462 2.92117 2.92590 2.94418 Alpha virt. eigenvalues -- 2.94460 2.98432 3.00830 3.01515 3.05143 Alpha virt. eigenvalues -- 3.07200 3.08611 3.09660 3.13239 3.14880 Alpha virt. eigenvalues -- 3.15056 3.19326 3.20098 3.22315 3.25489 Alpha virt. eigenvalues -- 3.26171 3.28480 3.31601 3.31680 3.33874 Alpha virt. eigenvalues -- 3.35929 3.39083 3.39508 3.39956 3.45998 Alpha virt. eigenvalues -- 3.46782 3.51457 3.52307 3.52964 3.54132 Alpha virt. eigenvalues -- 3.58280 3.63501 3.69930 3.73594 3.77713 Alpha virt. eigenvalues -- 3.78939 3.79438 3.85540 3.87095 3.89579 Alpha virt. eigenvalues -- 3.96300 3.96471 4.01041 4.03724 4.08754 Alpha virt. eigenvalues -- 4.12349 4.14869 4.16836 4.28989 4.29387 Alpha virt. eigenvalues -- 4.31800 4.37417 4.40264 4.46499 4.53159 Alpha virt. eigenvalues -- 4.70347 5.03445 5.07567 5.16532 5.34675 Alpha virt. eigenvalues -- 5.39258 5.40971 5.48858 5.57346 5.71005 Alpha virt. eigenvalues -- 5.73094 5.80242 5.80650 5.81092 5.82295 Alpha virt. eigenvalues -- 5.82679 5.85376 5.89092 5.91160 5.93637 Alpha virt. eigenvalues -- 5.93716 5.96942 6.00478 6.06837 6.11303 Alpha virt. eigenvalues -- 6.16023 6.16380 6.19348 6.22432 6.23947 Alpha virt. eigenvalues -- 6.25032 6.30949 6.34732 6.34828 6.36574 Alpha virt. eigenvalues -- 6.44476 6.50028 6.50854 6.54129 6.54686 Alpha virt. eigenvalues -- 6.59214 6.59800 6.61053 6.66815 6.71934 Alpha virt. eigenvalues -- 6.72195 6.77474 6.83922 6.86615 6.86618 Alpha virt. eigenvalues -- 6.91979 6.94413 6.97741 7.06377 7.07225 Alpha virt. eigenvalues -- 7.11798 7.14478 7.17123 7.22808 7.24310 Alpha virt. eigenvalues -- 7.24499 7.32440 7.36852 7.37175 7.44775 Alpha virt. eigenvalues -- 7.45748 7.47701 7.47940 7.50745 7.56250 Alpha virt. eigenvalues -- 7.57910 7.59880 7.60315 7.64947 7.74000 Alpha virt. eigenvalues -- 7.75076 7.76938 7.77344 7.78820 7.85374 Alpha virt. eigenvalues -- 7.91717 7.92273 7.94520 7.97004 8.00987 Alpha virt. eigenvalues -- 8.01113 8.02063 8.04103 8.05883 8.07027 Alpha virt. eigenvalues -- 8.07243 8.09947 8.13932 8.16773 8.20146 Alpha virt. eigenvalues -- 8.20373 8.23254 8.25020 8.27787 8.30448 Alpha virt. eigenvalues -- 8.32208 8.34256 8.38281 8.41470 8.42928 Alpha virt. eigenvalues -- 8.45364 8.46131 8.50898 8.52303 8.54766 Alpha virt. eigenvalues -- 8.55958 8.59346 8.61473 8.67044 8.69992 Alpha virt. eigenvalues -- 8.70397 8.76728 8.82919 8.84873 8.86515 Alpha virt. eigenvalues -- 8.87183 8.88200 8.89643 8.89809 8.93392 Alpha virt. eigenvalues -- 8.95586 8.96911 9.02021 9.08583 9.09563 Alpha virt. eigenvalues -- 9.14720 9.15859 9.36650 9.40333 9.43624 Alpha virt. eigenvalues -- 9.53178 9.66003 9.70587 9.71745 9.76974 Alpha virt. eigenvalues -- 9.78682 9.88978 9.89793 9.93623 9.95744 Alpha virt. eigenvalues -- 10.03297 10.07483 10.24948 10.39673 10.42861 Alpha virt. eigenvalues -- 10.47843 10.56296 10.65652 10.75512 10.92240 Alpha virt. eigenvalues -- 11.27462 11.39764 11.67691 11.77337 11.77619 Alpha virt. eigenvalues -- 11.91262 12.02386 12.15282 13.31069 14.64378 Alpha virt. eigenvalues -- 15.14946 24.73102 28.74116 29.02048 29.11393 Alpha virt. eigenvalues -- 29.17668 38.27954 84.15142 148.08791 197.59664 Alpha virt. eigenvalues -- 451.17180 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603656 0.316170 0.354594 -0.004964 -0.000584 -0.000584 2 H 0.316170 0.493205 -0.008862 0.057945 -0.005594 -0.005594 3 H 0.354594 -0.008862 0.594013 0.006242 -0.000172 -0.000172 4 N -0.004964 0.057945 0.006242 6.651919 0.300116 0.300116 5 H -0.000584 -0.005594 -0.000172 0.300116 0.576826 0.006142 6 H -0.000584 -0.005594 -0.000172 0.300116 0.006142 0.576826 7 C 0.003415 -0.012542 -0.001051 0.271636 -0.041504 -0.041504 8 H 0.000289 0.001999 0.000024 -0.054423 0.002664 0.002664 9 H 0.001028 -0.000171 0.000074 -0.054227 -0.013989 -0.001250 10 H 0.001028 -0.000171 0.000074 -0.054227 -0.001250 -0.013989 7 8 9 10 1 S 0.003415 0.000289 0.001028 0.001028 2 H -0.012542 0.001999 -0.000171 -0.000171 3 H -0.001051 0.000024 0.000074 0.000074 4 N 0.271636 -0.054423 -0.054227 -0.054227 5 H -0.041504 0.002664 -0.013989 -0.001250 6 H -0.041504 0.002664 -0.001250 -0.013989 7 C 4.610975 0.395902 0.415964 0.415964 8 H 0.395902 0.646741 -0.017099 -0.017099 9 H 0.415964 -0.017099 0.633483 -0.013591 10 H 0.415964 -0.017099 -0.013591 0.633483 Mulliken charges: 1 1 S -0.274047 2 H 0.163615 3 H 0.055235 4 N -0.420133 5 H 0.177345 6 H 0.177345 7 C -0.017254 8 H 0.038338 9 H 0.049778 10 H 0.049778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.055197 4 N -0.065442 7 C 0.120639 APT charges: 1 1 S -0.271257 2 H 0.275890 3 H 0.036851 4 N -0.504891 5 H 0.123262 6 H 0.123262 7 C 0.297729 8 H -0.065655 9 H -0.007596 10 H -0.007596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041484 4 N -0.258367 7 C 0.216883 Electronic spatial extent (au): = 547.3777 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5585 Y= -1.6421 Z= -0.0000 Tot= 3.0402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3967 YY= -26.1090 ZZ= -29.5663 XY= 0.2434 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2940 YY= 1.5817 ZZ= -1.8757 XY= 0.2434 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4262 YYY= 5.8348 ZZZ= -0.0000 XYY= 2.8238 XXY= -5.7093 XXZ= -0.0000 XZZ= 6.7136 YZZ= -5.3937 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0486 YYYY= -421.1139 ZZZZ= -51.1886 XXXY= 115.8758 XXXZ= -0.0000 YYYX= 113.4453 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.5523 XXZZ= -48.0380 YYZZ= -88.4677 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4345 N-N= 1.020929785567D+02 E-N=-1.377199704840D+03 KE= 4.941945034025D+02 Exact polarizability: 53.993 -5.437 58.818 0.000 0.000 48.309 Approx polarizability: 73.825 -3.087 76.210 0.000 -0.000 67.493 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002386178 -0.004637602 0.000000000 2 1 -0.000140010 0.000015180 -0.000000000 3 1 0.002527006 0.004615618 -0.000000000 4 7 0.000003354 0.000003544 -0.000000000 5 1 -0.000000099 0.000000097 -0.000000550 6 1 -0.000000099 0.000000097 0.000000550 7 6 -0.000000900 0.000000569 -0.000000000 8 1 0.000004774 -0.000000832 -0.000000000 9 1 -0.000003924 0.000001665 0.000003009 10 1 -0.000003924 0.000001665 -0.000003009 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637602 RMS 0.001352908 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 19 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.9974877501 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 101.9933269459 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.58D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000038 -0.000191 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361798760 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.46163613D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.30D+01 1.85D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.89D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.65D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.15D-04 4.27D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.18D-06 1.50D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 6.93D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.85D-12 2.03D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83215 -14.31922 -10.20332 -7.91466 -5.87753 Alpha occ. eigenvalues -- -5.87447 -5.86966 -0.89701 -0.71719 -0.67752 Alpha occ. eigenvalues -- -0.51292 -0.46279 -0.43179 -0.41114 -0.38680 Alpha occ. eigenvalues -- -0.34806 -0.26216 -0.24371 Alpha virt. eigenvalues -- -0.01364 0.01100 0.01238 0.03060 0.03126 Alpha virt. eigenvalues -- 0.04466 0.05557 0.06001 0.08111 0.08546 Alpha virt. eigenvalues -- 0.09849 0.09916 0.10657 0.11809 0.13122 Alpha virt. eigenvalues -- 0.14233 0.14713 0.14953 0.16164 0.17402 Alpha virt. eigenvalues -- 0.18783 0.19282 0.19661 0.20478 0.20916 Alpha virt. eigenvalues -- 0.21654 0.22692 0.24138 0.25696 0.25788 Alpha virt. eigenvalues -- 0.26393 0.26709 0.27578 0.28319 0.28633 Alpha virt. eigenvalues -- 0.29343 0.29992 0.30707 0.31095 0.31594 Alpha virt. eigenvalues -- 0.31939 0.33484 0.35071 0.35460 0.36116 Alpha virt. eigenvalues -- 0.37183 0.37205 0.37507 0.38705 0.39625 Alpha virt. eigenvalues -- 0.40407 0.41756 0.43676 0.45279 0.46048 Alpha virt. eigenvalues -- 0.47077 0.47194 0.49540 0.50192 0.50782 Alpha virt. eigenvalues -- 0.51868 0.53232 0.53834 0.56453 0.56897 Alpha virt. eigenvalues -- 0.59908 0.61721 0.62951 0.65491 0.68664 Alpha virt. eigenvalues -- 0.69354 0.69861 0.73503 0.77387 0.78031 Alpha virt. eigenvalues -- 0.80357 0.80954 0.82195 0.83525 0.83703 Alpha virt. eigenvalues -- 0.85118 0.85941 0.88738 0.90356 0.94610 Alpha virt. eigenvalues -- 0.95458 0.95978 0.98565 0.98870 1.00161 Alpha virt. eigenvalues -- 1.02864 1.05394 1.06000 1.06609 1.07951 Alpha virt. eigenvalues -- 1.09222 1.09723 1.10678 1.13043 1.14535 Alpha virt. eigenvalues -- 1.15403 1.16730 1.17074 1.17961 1.19505 Alpha virt. eigenvalues -- 1.20628 1.21926 1.22540 1.25375 1.26244 Alpha virt. eigenvalues -- 1.27887 1.31188 1.31360 1.31894 1.32329 Alpha virt. eigenvalues -- 1.35631 1.37260 1.43570 1.43590 1.44676 Alpha virt. eigenvalues -- 1.46696 1.50527 1.53041 1.56572 1.60673 Alpha virt. eigenvalues -- 1.69202 1.69469 1.77137 1.78400 1.84139 Alpha virt. eigenvalues -- 1.85235 1.89555 1.90916 1.93490 1.98702 Alpha virt. eigenvalues -- 2.00097 2.01367 2.02855 2.07391 2.10254 Alpha virt. eigenvalues -- 2.13784 2.14899 2.16312 2.19498 2.22357 Alpha virt. eigenvalues -- 2.23445 2.26244 2.27774 2.29625 2.30440 Alpha virt. eigenvalues -- 2.32092 2.33700 2.37207 2.37928 2.41705 Alpha virt. eigenvalues -- 2.42277 2.43342 2.47499 2.48450 2.49790 Alpha virt. eigenvalues -- 2.50349 2.53941 2.55922 2.56815 2.57518 Alpha virt. eigenvalues -- 2.61953 2.62964 2.64280 2.67979 2.69134 Alpha virt. eigenvalues -- 2.70527 2.71432 2.74482 2.80086 2.80276 Alpha virt. eigenvalues -- 2.80981 2.82375 2.82412 2.84983 2.88242 Alpha virt. eigenvalues -- 2.88460 2.90507 2.92209 2.92470 2.93770 Alpha virt. eigenvalues -- 2.94491 2.98332 3.00789 3.01264 3.04819 Alpha virt. eigenvalues -- 3.07177 3.08439 3.09199 3.13120 3.14229 Alpha virt. eigenvalues -- 3.14879 3.19048 3.19844 3.21862 3.25255 Alpha virt. eigenvalues -- 3.25781 3.28232 3.31123 3.31308 3.33508 Alpha virt. eigenvalues -- 3.35539 3.38830 3.39224 3.39757 3.45766 Alpha virt. eigenvalues -- 3.46755 3.51114 3.52216 3.52491 3.53870 Alpha virt. eigenvalues -- 3.58238 3.63223 3.69796 3.73602 3.77756 Alpha virt. eigenvalues -- 3.78471 3.79315 3.84772 3.85791 3.88993 Alpha virt. eigenvalues -- 3.95794 3.96359 3.99874 4.03287 4.07527 Alpha virt. eigenvalues -- 4.11746 4.14836 4.16697 4.28766 4.28780 Alpha virt. eigenvalues -- 4.31278 4.37435 4.39367 4.45816 4.52960 Alpha virt. eigenvalues -- 4.70291 5.03266 5.07656 5.16252 5.33837 Alpha virt. eigenvalues -- 5.38647 5.40965 5.48782 5.57067 5.70934 Alpha virt. eigenvalues -- 5.73235 5.80058 5.80361 5.80949 5.81559 Alpha virt. eigenvalues -- 5.82523 5.85112 5.88921 5.91317 5.93076 Alpha virt. eigenvalues -- 5.93161 5.96370 6.00021 6.06187 6.10678 Alpha virt. eigenvalues -- 6.15157 6.15375 6.19062 6.21922 6.23252 Alpha virt. eigenvalues -- 6.24861 6.29934 6.32214 6.34865 6.36065 Alpha virt. eigenvalues -- 6.43356 6.48336 6.49753 6.52782 6.54506 Alpha virt. eigenvalues -- 6.58293 6.58761 6.60956 6.65798 6.71063 Alpha virt. eigenvalues -- 6.71887 6.77223 6.83509 6.85565 6.86087 Alpha virt. eigenvalues -- 6.91098 6.94022 6.97616 7.05589 7.06583 Alpha virt. eigenvalues -- 7.11314 7.14598 7.16820 7.22622 7.23989 Alpha virt. eigenvalues -- 7.24431 7.32227 7.35395 7.36185 7.44258 Alpha virt. eigenvalues -- 7.44607 7.47115 7.47591 7.49944 7.56283 Alpha virt. eigenvalues -- 7.57390 7.59794 7.60045 7.64544 7.73853 Alpha virt. eigenvalues -- 7.74805 7.76589 7.76831 7.78571 7.84352 Alpha virt. eigenvalues -- 7.91611 7.92189 7.94233 7.96712 8.00751 Alpha virt. eigenvalues -- 8.00953 8.01223 8.03282 8.04972 8.06692 Alpha virt. eigenvalues -- 8.07140 8.09260 8.13792 8.15591 8.19691 Alpha virt. eigenvalues -- 8.20258 8.23125 8.23809 8.27175 8.29334 Alpha virt. eigenvalues -- 8.31768 8.33724 8.38078 8.41206 8.42478 Alpha virt. eigenvalues -- 8.44808 8.45073 8.50533 8.52059 8.54645 Alpha virt. eigenvalues -- 8.55817 8.59028 8.61278 8.66958 8.69535 Alpha virt. eigenvalues -- 8.70360 8.76555 8.82676 8.84033 8.85882 Alpha virt. eigenvalues -- 8.86701 8.87395 8.88643 8.88735 8.93049 Alpha virt. eigenvalues -- 8.95768 8.96281 9.01054 9.07666 9.09058 Alpha virt. eigenvalues -- 9.14341 9.15180 9.35814 9.39972 9.42861 Alpha virt. eigenvalues -- 9.52918 9.65725 9.68979 9.70135 9.75934 Alpha virt. eigenvalues -- 9.78060 9.85604 9.87020 9.93034 9.93360 Alpha virt. eigenvalues -- 10.03019 10.05126 10.22983 10.36720 10.40518 Alpha virt. eigenvalues -- 10.45997 10.52959 10.65549 10.70893 10.92082 Alpha virt. eigenvalues -- 11.27407 11.39682 11.67728 11.77339 11.77681 Alpha virt. eigenvalues -- 11.91644 12.03074 12.16832 13.26525 14.64363 Alpha virt. eigenvalues -- 15.14963 24.72491 28.74022 28.99919 29.10846 Alpha virt. eigenvalues -- 29.17002 38.27835 84.14554 148.06286 197.59537 Alpha virt. eigenvalues -- 451.16166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603778 0.316417 0.353839 -0.005099 -0.000548 -0.000548 2 H 0.316417 0.493499 -0.008783 0.058331 -0.005622 -0.005622 3 H 0.353839 -0.008783 0.593906 0.006108 -0.000174 -0.000174 4 N -0.005099 0.058331 0.006108 6.654000 0.298638 0.298638 5 H -0.000548 -0.005622 -0.000174 0.298638 0.577502 0.006728 6 H -0.000548 -0.005622 -0.000174 0.298638 0.006728 0.577502 7 C 0.003494 -0.012544 -0.001026 0.270512 -0.041742 -0.041742 8 H 0.000275 0.001958 0.000023 -0.054402 0.002597 0.002597 9 H 0.001040 -0.000143 0.000069 -0.054024 -0.013861 -0.001220 10 H 0.001040 -0.000143 0.000069 -0.054024 -0.001220 -0.013861 7 8 9 10 1 S 0.003494 0.000275 0.001040 0.001040 2 H -0.012544 0.001958 -0.000143 -0.000143 3 H -0.001026 0.000023 0.000069 0.000069 4 N 0.270512 -0.054402 -0.054024 -0.054024 5 H -0.041742 0.002597 -0.013861 -0.001220 6 H -0.041742 0.002597 -0.001220 -0.013861 7 C 4.613519 0.396562 0.415807 0.415807 8 H 0.396562 0.645975 -0.016599 -0.016599 9 H 0.415807 -0.016599 0.632852 -0.013520 10 H 0.415807 -0.016599 -0.013520 0.632852 Mulliken charges: 1 1 S -0.273688 2 H 0.162652 3 H 0.056143 4 N -0.418678 5 H 0.177703 6 H 0.177703 7 C -0.018647 8 H 0.037613 9 H 0.049600 10 H 0.049600 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054893 4 N -0.063272 7 C 0.118166 APT charges: 1 1 S -0.270141 2 H 0.275524 3 H 0.036201 4 N -0.507042 5 H 0.123700 6 H 0.123700 7 C 0.303643 8 H -0.068863 9 H -0.008361 10 H -0.008361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041584 4 N -0.259643 7 C 0.218059 Electronic spatial extent (au): = 547.7248 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5579 Y= -1.6293 Z= -0.0000 Tot= 3.0328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3986 YY= -26.1714 ZZ= -29.5869 XY= 0.2604 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3204 YY= 1.5475 ZZ= -1.8679 XY= 0.2604 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4213 YYY= 6.1028 ZZZ= -0.0000 XYY= 2.8026 XXY= -5.7015 XXZ= -0.0000 XZZ= 6.7047 YZZ= -5.3858 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0308 YYYY= -422.5538 ZZZZ= -51.2667 XXXY= 115.9526 XXXZ= 0.0000 YYYX= 113.7491 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.8145 XXZZ= -48.0679 YYZZ= -88.7149 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.4923 N-N= 1.019933269459D+02 E-N=-1.376972850490D+03 KE= 4.941625103857D+02 Exact polarizability: 54.107 -5.416 59.225 -0.000 0.000 48.395 Approx polarizability: 74.060 -2.981 76.802 -0.000 0.000 67.624 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000063420 -0.000046374 0.000000000 2 1 -0.000076522 0.000058603 -0.000000000 3 1 0.000003180 0.000002789 -0.000000000 4 7 -0.000092118 -0.000123446 -0.000000000 5 1 -0.000021459 -0.000002349 0.000031087 6 1 -0.000021459 -0.000002349 -0.000031086 7 6 0.000906626 -0.004422244 0.000000000 8 1 -0.002859062 0.004832078 -0.000000000 9 1 0.001048697 -0.000148354 -0.001346947 10 1 0.001048697 -0.000148354 0.001346947 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832078 RMS 0.001388231 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0979361360 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0937844884 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.01D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000038 0.000191 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361796706 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44349960D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.25D+01 1.94D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.61D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.05D-04 4.22D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.14D-06 1.43D-04. 21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-09 6.69D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.79D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.61D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 53.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83202 -14.31878 -10.20020 -7.91454 -5.87741 Alpha occ. eigenvalues -- -5.87435 -5.86954 -0.89674 -0.71711 -0.67963 Alpha occ. eigenvalues -- -0.51278 -0.46443 -0.43176 -0.41202 -0.38745 Alpha occ. eigenvalues -- -0.34803 -0.26220 -0.24361 Alpha virt. eigenvalues -- -0.01347 0.01106 0.01264 0.03073 0.03133 Alpha virt. eigenvalues -- 0.04485 0.05591 0.06010 0.08136 0.08581 Alpha virt. eigenvalues -- 0.09868 0.09999 0.10682 0.11820 0.13138 Alpha virt. eigenvalues -- 0.14275 0.14805 0.15008 0.16176 0.17408 Alpha virt. eigenvalues -- 0.18805 0.19303 0.19666 0.20509 0.20924 Alpha virt. eigenvalues -- 0.21667 0.22719 0.24179 0.25759 0.25851 Alpha virt. eigenvalues -- 0.26412 0.26741 0.27606 0.28377 0.28819 Alpha virt. eigenvalues -- 0.29378 0.30020 0.30769 0.31111 0.31620 Alpha virt. eigenvalues -- 0.31977 0.33527 0.35111 0.35505 0.36154 Alpha virt. eigenvalues -- 0.37207 0.37322 0.37482 0.38761 0.39710 Alpha virt. eigenvalues -- 0.40384 0.41768 0.43687 0.45325 0.46111 Alpha virt. eigenvalues -- 0.47220 0.47235 0.49464 0.50059 0.50801 Alpha virt. eigenvalues -- 0.51886 0.53221 0.53828 0.56538 0.56931 Alpha virt. eigenvalues -- 0.59981 0.61754 0.62923 0.65588 0.68960 Alpha virt. eigenvalues -- 0.69530 0.69888 0.73505 0.77436 0.78031 Alpha virt. eigenvalues -- 0.80367 0.80981 0.82236 0.83746 0.83760 Alpha virt. eigenvalues -- 0.85221 0.85974 0.88656 0.90426 0.94588 Alpha virt. eigenvalues -- 0.95373 0.96020 0.98576 0.98862 1.00135 Alpha virt. eigenvalues -- 1.02866 1.05495 1.06041 1.06646 1.07970 Alpha virt. eigenvalues -- 1.09221 1.09725 1.10678 1.13195 1.14569 Alpha virt. eigenvalues -- 1.15475 1.16766 1.17011 1.18146 1.19556 Alpha virt. eigenvalues -- 1.20655 1.22032 1.22587 1.25407 1.26164 Alpha virt. eigenvalues -- 1.27924 1.31200 1.31462 1.32408 1.32480 Alpha virt. eigenvalues -- 1.35552 1.37311 1.43686 1.43958 1.45021 Alpha virt. eigenvalues -- 1.46715 1.50647 1.53350 1.56634 1.60944 Alpha virt. eigenvalues -- 1.69381 1.69437 1.77130 1.78531 1.84278 Alpha virt. eigenvalues -- 1.85140 1.89660 1.90911 1.93362 1.98711 Alpha virt. eigenvalues -- 2.00195 2.01370 2.02867 2.07515 2.10409 Alpha virt. eigenvalues -- 2.13807 2.15049 2.16532 2.19803 2.22545 Alpha virt. eigenvalues -- 2.23736 2.26570 2.27831 2.29740 2.30527 Alpha virt. eigenvalues -- 2.32399 2.33721 2.37279 2.38160 2.41760 Alpha virt. eigenvalues -- 2.42335 2.43446 2.47721 2.48412 2.49852 Alpha virt. eigenvalues -- 2.50254 2.54077 2.56126 2.57107 2.57777 Alpha virt. eigenvalues -- 2.62136 2.63115 2.64478 2.68084 2.69210 Alpha virt. eigenvalues -- 2.70551 2.71497 2.74779 2.80203 2.80554 Alpha virt. eigenvalues -- 2.80886 2.82502 2.82584 2.85122 2.88446 Alpha virt. eigenvalues -- 2.88619 2.90635 2.92030 2.92683 2.94390 Alpha virt. eigenvalues -- 2.95087 2.98545 3.00954 3.01769 3.05302 Alpha virt. eigenvalues -- 3.07291 3.08753 3.10107 3.13361 3.14351 Alpha virt. eigenvalues -- 3.14994 3.19449 3.19909 3.22788 3.25677 Alpha virt. eigenvalues -- 3.26183 3.28304 3.31396 3.32001 3.34307 Alpha virt. eigenvalues -- 3.36320 3.38979 3.39721 3.40192 3.45874 Alpha virt. eigenvalues -- 3.46850 3.51550 3.52414 3.53458 3.54341 Alpha virt. eigenvalues -- 3.58339 3.63534 3.70094 3.73564 3.77824 Alpha virt. eigenvalues -- 3.79341 3.79559 3.86223 3.88382 3.90179 Alpha virt. eigenvalues -- 3.96584 3.96657 3.99954 4.04005 4.07559 Alpha virt. eigenvalues -- 4.11853 4.14920 4.16914 4.29190 4.29579 Alpha virt. eigenvalues -- 4.31471 4.37403 4.39390 4.46094 4.53239 Alpha virt. eigenvalues -- 4.70385 5.03614 5.07481 5.16809 5.35517 Alpha virt. eigenvalues -- 5.39726 5.41126 5.48914 5.57622 5.71044 Alpha virt. eigenvalues -- 5.72904 5.80365 5.80912 5.81097 5.82560 Alpha virt. eigenvalues -- 5.82991 5.85202 5.88938 5.91011 5.94099 Alpha virt. eigenvalues -- 5.94377 5.97505 6.00950 6.07396 6.11722 Alpha virt. eigenvalues -- 6.15851 6.17529 6.19625 6.22396 6.23295 Alpha virt. eigenvalues -- 6.25117 6.31903 6.34636 6.37112 6.37531 Alpha virt. eigenvalues -- 6.45494 6.48547 6.49856 6.53450 6.54667 Alpha virt. eigenvalues -- 6.58641 6.60625 6.61085 6.66521 6.72339 Alpha virt. eigenvalues -- 6.72440 6.77679 6.83327 6.85535 6.86102 Alpha virt. eigenvalues -- 6.92803 6.94048 6.97724 7.06904 7.07200 Alpha virt. eigenvalues -- 7.11951 7.14365 7.17415 7.22922 7.24543 Alpha virt. eigenvalues -- 7.24558 7.32361 7.38031 7.38140 7.45419 Alpha virt. eigenvalues -- 7.46768 7.48055 7.48741 7.51643 7.56391 Alpha virt. eigenvalues -- 7.58379 7.60026 7.60562 7.65334 7.74154 Alpha virt. eigenvalues -- 7.75225 7.76946 7.78189 7.79199 7.86216 Alpha virt. eigenvalues -- 7.91784 7.92286 7.94516 7.96778 8.01075 Alpha virt. eigenvalues -- 8.01133 8.02635 8.03412 8.05144 8.06679 Alpha virt. eigenvalues -- 8.07265 8.09876 8.14059 8.17817 8.20289 Alpha virt. eigenvalues -- 8.20479 8.23391 8.24097 8.28347 8.31213 Alpha virt. eigenvalues -- 8.32626 8.35031 8.38442 8.41545 8.43348 Alpha virt. eigenvalues -- 8.45902 8.47296 8.51166 8.52219 8.54895 Alpha virt. eigenvalues -- 8.55983 8.59628 8.61327 8.67331 8.70441 Alpha virt. eigenvalues -- 8.70928 8.76976 8.83168 8.84085 8.85963 Alpha virt. eigenvalues -- 8.86781 8.88397 8.90882 8.90897 8.93274 Alpha virt. eigenvalues -- 8.95801 8.97607 9.01151 9.09534 9.09814 Alpha virt. eigenvalues -- 9.15145 9.16565 9.37471 9.40573 9.44389 Alpha virt. eigenvalues -- 9.53384 9.66273 9.71861 9.73267 9.78347 Alpha virt. eigenvalues -- 9.79230 9.92121 9.92286 9.94484 9.98354 Alpha virt. eigenvalues -- 10.03699 10.10026 10.26538 10.40622 10.43228 Alpha virt. eigenvalues -- 10.49554 10.59911 10.65657 10.71006 10.92362 Alpha virt. eigenvalues -- 11.27524 11.39845 11.67634 11.77336 11.77502 Alpha virt. eigenvalues -- 11.90824 12.01711 12.12915 13.35342 14.64393 Alpha virt. eigenvalues -- 15.14926 24.72525 28.74035 29.04123 29.10921 Alpha virt. eigenvalues -- 29.17031 38.28072 84.14587 148.11300 197.59789 Alpha virt. eigenvalues -- 451.16215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603874 0.316341 0.353890 -0.005009 -0.000585 -0.000585 2 H 0.316341 0.493221 -0.008807 0.057941 -0.005526 -0.005526 3 H 0.353890 -0.008807 0.593951 0.006011 -0.000168 -0.000168 4 N -0.005009 0.057941 0.006011 6.650207 0.301682 0.301682 5 H -0.000585 -0.005526 -0.000168 0.301682 0.576101 0.005473 6 H -0.000585 -0.005526 -0.000168 0.301682 0.005473 0.576101 7 C 0.003529 -0.012460 -0.001016 0.272865 -0.041328 -0.041328 8 H 0.000285 0.002037 0.000024 -0.054407 0.002705 0.002705 9 H 0.001038 -0.000190 0.000077 -0.054453 -0.014100 -0.001270 10 H 0.001038 -0.000190 0.000077 -0.054453 -0.001270 -0.014100 7 8 9 10 1 S 0.003529 0.000285 0.001038 0.001038 2 H -0.012460 0.002037 -0.000190 -0.000190 3 H -0.001016 0.000024 0.000077 0.000077 4 N 0.272865 -0.054407 -0.054453 -0.054453 5 H -0.041328 0.002705 -0.014100 -0.001270 6 H -0.041328 0.002705 -0.001270 -0.014100 7 C 4.608704 0.395251 0.416103 0.416103 8 H 0.395251 0.647608 -0.017638 -0.017638 9 H 0.416103 -0.017638 0.634170 -0.013698 10 H 0.416103 -0.017638 -0.013698 0.634170 Mulliken charges: 1 1 S -0.273818 2 H 0.163160 3 H 0.056129 4 N -0.422067 5 H 0.177015 6 H 0.177015 7 C -0.016424 8 H 0.039069 9 H 0.049961 10 H 0.049961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054529 4 N -0.068037 7 C 0.122566 APT charges: 1 1 S -0.270353 2 H 0.275489 3 H 0.036135 4 N -0.502724 5 H 0.122824 6 H 0.122824 7 C 0.291936 8 H -0.062497 9 H -0.006816 10 H -0.006816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041271 4 N -0.257077 7 C 0.215806 Electronic spatial extent (au): = 547.2896 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5564 Y= -1.6550 Z= 0.0000 Tot= 3.0454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4010 YY= -26.0517 ZZ= -29.5682 XY= 0.2415 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2726 YY= 1.6219 ZZ= -1.8946 XY= 0.2415 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4088 YYY= 5.5492 ZZZ= 0.0000 XYY= 2.9019 XXY= -5.7721 XXZ= 0.0000 XZZ= 6.7300 YZZ= -5.4617 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0377 YYYY= -420.1100 ZZZZ= -51.1525 XXXY= 115.8028 XXXZ= -0.0000 YYYX= 113.3231 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.5290 XXZZ= -48.0258 YYZZ= -88.4222 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.3893 N-N= 1.020937844884D+02 E-N=-1.377205709242D+03 KE= 4.942013324971D+02 Exact polarizability: 53.970 -5.316 58.760 0.000 0.000 48.265 Approx polarizability: 73.819 -2.855 76.244 0.000 -0.000 67.416 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000063163 0.000045635 -0.000000000 2 1 0.000075679 -0.000058044 0.000000000 3 1 -0.000002957 -0.000002331 0.000000000 4 7 0.000091391 0.000116614 0.000000000 5 1 0.000020964 0.000002676 -0.000030636 6 1 0.000020964 0.000002676 0.000030636 7 6 -0.001038897 0.004708739 -0.000000000 8 1 0.003020841 -0.005116850 0.000000000 9 1 -0.001062412 0.000150443 0.001366091 10 1 -0.001062412 0.000150443 -0.001366091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005116850 RMS 0.001467812 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 20 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0130921098 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0089338773 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.24D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000226 0.000085 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000029 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361795320 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.45168545D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.92D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.90D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.16D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.19D-06 1.49D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.70D-09 7.07D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.66D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83206 -14.31912 -10.20275 -7.91457 -5.87745 Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89690 -0.71712 -0.67775 Alpha occ. eigenvalues -- -0.51258 -0.46414 -0.43152 -0.41143 -0.38592 Alpha occ. eigenvalues -- -0.34803 -0.26229 -0.24364 Alpha virt. eigenvalues -- -0.01360 0.01103 0.01245 0.03059 0.03131 Alpha virt. eigenvalues -- 0.04477 0.05570 0.06004 0.08103 0.08519 Alpha virt. eigenvalues -- 0.09859 0.09971 0.10671 0.11810 0.13135 Alpha virt. eigenvalues -- 0.14223 0.14771 0.14927 0.16164 0.17399 Alpha virt. eigenvalues -- 0.18779 0.19281 0.19665 0.20492 0.20913 Alpha virt. eigenvalues -- 0.21660 0.22701 0.24155 0.25722 0.25764 Alpha virt. eigenvalues -- 0.26404 0.26711 0.27568 0.28348 0.28745 Alpha virt. eigenvalues -- 0.29366 0.29975 0.30709 0.31082 0.31595 Alpha virt. eigenvalues -- 0.31949 0.33495 0.35089 0.35475 0.36140 Alpha virt. eigenvalues -- 0.37186 0.37275 0.37478 0.38690 0.39668 Alpha virt. eigenvalues -- 0.40420 0.41744 0.43683 0.45282 0.46009 Alpha virt. eigenvalues -- 0.47133 0.47189 0.49487 0.50153 0.50788 Alpha virt. eigenvalues -- 0.51872 0.53227 0.53853 0.56502 0.56930 Alpha virt. eigenvalues -- 0.59938 0.61695 0.62904 0.65484 0.68728 Alpha virt. eigenvalues -- 0.69402 0.69864 0.73517 0.77415 0.78043 Alpha virt. eigenvalues -- 0.80349 0.80956 0.82210 0.83617 0.83723 Alpha virt. eigenvalues -- 0.85067 0.85964 0.88673 0.90386 0.94620 Alpha virt. eigenvalues -- 0.95485 0.95963 0.98562 0.98886 1.00179 Alpha virt. eigenvalues -- 1.02786 1.05414 1.06032 1.06610 1.07964 Alpha virt. eigenvalues -- 1.09221 1.09735 1.10684 1.13079 1.14550 Alpha virt. eigenvalues -- 1.15465 1.16724 1.17002 1.18033 1.19422 Alpha virt. eigenvalues -- 1.20643 1.22013 1.22573 1.25400 1.26277 Alpha virt. eigenvalues -- 1.27897 1.31188 1.31449 1.32236 1.32342 Alpha virt. eigenvalues -- 1.35563 1.37258 1.43287 1.43644 1.44564 Alpha virt. eigenvalues -- 1.46694 1.50597 1.53220 1.56571 1.60792 Alpha virt. eigenvalues -- 1.69187 1.69439 1.77141 1.78436 1.84210 Alpha virt. eigenvalues -- 1.85080 1.89559 1.90943 1.93536 1.98633 Alpha virt. eigenvalues -- 2.00234 2.01231 2.02774 2.07444 2.10314 Alpha virt. eigenvalues -- 2.13805 2.14986 2.16375 2.19617 2.22181 Alpha virt. eigenvalues -- 2.23420 2.26475 2.27713 2.29586 2.30438 Alpha virt. eigenvalues -- 2.32244 2.33726 2.37171 2.38079 2.41694 Alpha virt. eigenvalues -- 2.42319 2.43345 2.47604 2.48352 2.49922 Alpha virt. eigenvalues -- 2.50241 2.54075 2.55929 2.56907 2.57597 Alpha virt. eigenvalues -- 2.62015 2.63054 2.64385 2.68003 2.69294 Alpha virt. eigenvalues -- 2.70576 2.71456 2.74529 2.80159 2.80397 Alpha virt. eigenvalues -- 2.80902 2.82482 2.82482 2.85033 2.88220 Alpha virt. eigenvalues -- 2.88452 2.90483 2.91911 2.92436 2.94035 Alpha virt. eigenvalues -- 2.94402 2.98340 3.00692 3.01337 3.04864 Alpha virt. eigenvalues -- 3.07214 3.08450 3.09449 3.12838 3.14259 Alpha virt. eigenvalues -- 3.14837 3.19206 3.19832 3.22013 3.25292 Alpha virt. eigenvalues -- 3.25995 3.28204 3.31313 3.31695 3.33392 Alpha virt. eigenvalues -- 3.35826 3.38882 3.38945 3.39922 3.45763 Alpha virt. eigenvalues -- 3.46770 3.51362 3.52056 3.52689 3.54194 Alpha virt. eigenvalues -- 3.58203 3.63392 3.69704 3.73458 3.77798 Alpha virt. eigenvalues -- 3.78553 3.78990 3.85310 3.86777 3.88906 Alpha virt. eigenvalues -- 3.96199 3.96400 3.99906 4.03768 4.07524 Alpha virt. eigenvalues -- 4.11666 4.14721 4.16530 4.28639 4.29142 Alpha virt. eigenvalues -- 4.31364 4.37369 4.39370 4.45943 4.53052 Alpha virt. eigenvalues -- 4.70239 5.03426 5.07478 5.16404 5.34036 Alpha virt. eigenvalues -- 5.38606 5.41117 5.48890 5.56798 5.71353 Alpha virt. eigenvalues -- 5.73096 5.79751 5.80708 5.80907 5.82358 Alpha virt. eigenvalues -- 5.82532 5.85148 5.88968 5.91007 5.93244 Alpha virt. eigenvalues -- 5.93267 5.96486 6.00252 6.06584 6.11252 Alpha virt. eigenvalues -- 6.15506 6.15676 6.18935 6.22118 6.23257 Alpha virt. eigenvalues -- 6.24119 6.28911 6.34904 6.35166 6.35580 Alpha virt. eigenvalues -- 6.44501 6.48302 6.49651 6.52697 6.53906 Alpha virt. eigenvalues -- 6.58327 6.59130 6.60779 6.66099 6.71673 Alpha virt. eigenvalues -- 6.71750 6.77395 6.83495 6.85475 6.86095 Alpha virt. eigenvalues -- 6.91306 6.94037 6.97630 7.05795 7.06823 Alpha virt. eigenvalues -- 7.11856 7.14340 7.16817 7.22492 7.24019 Alpha virt. eigenvalues -- 7.24151 7.32096 7.36216 7.36888 7.44385 Alpha virt. eigenvalues -- 7.44739 7.47461 7.47655 7.50210 7.56319 Alpha virt. eigenvalues -- 7.57857 7.59879 7.60078 7.64125 7.74061 Alpha virt. eigenvalues -- 7.74656 7.76536 7.77107 7.79049 7.84858 Alpha virt. eigenvalues -- 7.91547 7.92161 7.94388 7.96699 8.00685 Alpha virt. eigenvalues -- 8.01127 8.02012 8.03374 8.05070 8.06215 Alpha virt. eigenvalues -- 8.07132 8.09379 8.13884 8.15731 8.19450 Alpha virt. eigenvalues -- 8.20200 8.23142 8.24063 8.26831 8.30761 Alpha virt. eigenvalues -- 8.31568 8.33810 8.38229 8.41104 8.42584 Alpha virt. eigenvalues -- 8.44628 8.46230 8.50638 8.52050 8.54529 Alpha virt. eigenvalues -- 8.55833 8.58721 8.61283 8.67145 8.69322 Alpha virt. eigenvalues -- 8.70643 8.76894 8.82449 8.84055 8.85912 Alpha virt. eigenvalues -- 8.86709 8.87872 8.89147 8.89816 8.93117 Alpha virt. eigenvalues -- 8.95815 8.96091 9.01122 9.07692 9.09207 Alpha virt. eigenvalues -- 9.14354 9.15773 9.36547 9.39954 9.42329 Alpha virt. eigenvalues -- 9.53056 9.65699 9.70046 9.70401 9.76931 Alpha virt. eigenvalues -- 9.77871 9.86937 9.88143 9.93507 9.93557 Alpha virt. eigenvalues -- 10.02967 10.05565 10.25121 10.39077 10.40580 Alpha virt. eigenvalues -- 10.43780 10.54926 10.65439 10.70948 10.92017 Alpha virt. eigenvalues -- 11.27297 11.39624 11.67512 11.77248 11.77524 Alpha virt. eigenvalues -- 11.92040 12.04239 12.15168 13.28199 14.64336 Alpha virt. eigenvalues -- 15.14763 24.72508 28.74032 29.00708 29.10869 Alpha virt. eigenvalues -- 29.17017 38.27797 84.14570 148.07205 197.59484 Alpha virt. eigenvalues -- 451.16188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603599 0.316420 0.353873 -0.005031 -0.000588 -0.000588 2 H 0.316420 0.493380 -0.008828 0.058186 -0.005544 -0.005544 3 H 0.353873 -0.008828 0.593964 0.006035 -0.000166 -0.000166 4 N -0.005031 0.058186 0.006035 6.650783 0.300769 0.300769 5 H -0.000588 -0.005544 -0.000166 0.300769 0.576843 0.005795 6 H -0.000588 -0.005544 -0.000166 0.300769 0.005795 0.576843 7 C 0.003556 -0.012562 -0.001021 0.270781 -0.042035 -0.042035 8 H 0.000281 0.002013 0.000023 -0.054269 0.002787 0.002787 9 H 0.001039 -0.000169 0.000073 -0.054182 -0.013978 -0.001282 10 H 0.001039 -0.000169 0.000073 -0.054182 -0.001282 -0.013978 7 8 9 10 1 S 0.003556 0.000281 0.001039 0.001039 2 H -0.012562 0.002013 -0.000169 -0.000169 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.270781 -0.054269 -0.054182 -0.054182 5 H -0.042035 0.002787 -0.013978 -0.001282 6 H -0.042035 0.002787 -0.001282 -0.013978 7 C 4.613224 0.395278 0.416351 0.416351 8 H 0.395278 0.645946 -0.016910 -0.016910 9 H 0.416351 -0.016910 0.633056 -0.013203 10 H 0.416351 -0.016910 -0.013203 0.633056 Mulliken charges: 1 1 S -0.273599 2 H 0.162819 3 H 0.056141 4 N -0.419659 5 H 0.177400 6 H 0.177400 7 C -0.017886 8 H 0.038973 9 H 0.049206 10 H 0.049206 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054640 4 N -0.064859 7 C 0.119499 APT charges: 1 1 S -0.269997 2 H 0.275161 3 H 0.036172 4 N -0.504896 5 H 0.123145 6 H 0.123145 7 C 0.299338 8 H -0.064664 9 H -0.008701 10 H -0.008701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041336 4 N -0.258607 7 C 0.217272 Electronic spatial extent (au): = 547.5391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5642 Y= -1.6450 Z= 0.0000 Tot= 3.0465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3999 YY= -26.1032 ZZ= -29.5846 XY= 0.2336 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2960 YY= 1.5927 ZZ= -1.8887 XY= 0.2336 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4444 YYY= 5.7764 ZZZ= 0.0000 XYY= 2.9107 XXY= -5.7414 XXZ= 0.0000 XZZ= 6.7193 YZZ= -5.4133 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0397 YYYY= -421.0640 ZZZZ= -51.3625 XXXY= 115.7915 XXXZ= -0.0000 YYYX= 113.3208 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.6327 XXZZ= -48.0691 YYZZ= -88.6007 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 41.4296 N-N= 1.020089338773D+02 E-N=-1.377011123460D+03 KE= 4.941687863660D+02 Exact polarizability: 54.122 -5.328 58.936 -0.000 0.000 48.459 Approx polarizability: 74.070 -2.879 76.461 0.000 0.000 67.731 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000022197 -0.000019360 -0.000000000 2 1 -0.000024570 0.000007159 0.000000000 3 1 0.000002339 0.000005139 0.000000000 4 7 0.000127601 -0.000022230 0.000000000 5 1 -0.000053468 0.000007644 -0.000080295 6 1 -0.000053468 0.000007644 0.000080295 7 6 -0.005937026 0.002281275 0.000000000 8 1 0.001153383 -0.002037917 0.000000000 9 1 0.002381506 -0.000114676 -0.003450576 10 1 0.002381506 -0.000114676 0.003450576 ------------------------------------------------------------------- Cartesian Forces: Max 0.005937026 RMS 0.001644742 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0823041141 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0781499022 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.34D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000226 -0.000085 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000029 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361794034 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44610482D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.86D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.64D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.03D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.13D-06 1.44D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.67D-09 6.58D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83210 -14.31889 -10.20077 -7.91462 -5.87749 Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89685 -0.71718 -0.67941 Alpha occ. eigenvalues -- -0.51313 -0.46306 -0.43203 -0.41173 -0.38833 Alpha occ. eigenvalues -- -0.34806 -0.26207 -0.24369 Alpha virt. eigenvalues -- -0.01351 0.01103 0.01257 0.03074 0.03128 Alpha virt. eigenvalues -- 0.04475 0.05578 0.06008 0.08144 0.08608 Alpha virt. eigenvalues -- 0.09859 0.09944 0.10668 0.11819 0.13125 Alpha virt. eigenvalues -- 0.14283 0.14748 0.15033 0.16175 0.17411 Alpha virt. eigenvalues -- 0.18810 0.19304 0.19662 0.20495 0.20926 Alpha virt. eigenvalues -- 0.21660 0.22710 0.24163 0.25734 0.25875 Alpha virt. eigenvalues -- 0.26402 0.26739 0.27617 0.28349 0.28704 Alpha virt. eigenvalues -- 0.29356 0.30036 0.30766 0.31126 0.31619 Alpha virt. eigenvalues -- 0.31966 0.33517 0.35093 0.35488 0.36130 Alpha virt. eigenvalues -- 0.37204 0.37250 0.37515 0.38775 0.39667 Alpha virt. eigenvalues -- 0.40372 0.41780 0.43682 0.45316 0.46155 Alpha virt. eigenvalues -- 0.47169 0.47240 0.49518 0.50095 0.50794 Alpha virt. eigenvalues -- 0.51881 0.53226 0.53809 0.56495 0.56893 Alpha virt. eigenvalues -- 0.59949 0.61780 0.62968 0.65592 0.68895 Alpha virt. eigenvalues -- 0.69483 0.69886 0.73490 0.77410 0.78020 Alpha virt. eigenvalues -- 0.80375 0.80980 0.82223 0.83653 0.83741 Alpha virt. eigenvalues -- 0.85273 0.85952 0.88719 0.90397 0.94578 Alpha virt. eigenvalues -- 0.95348 0.96034 0.98580 0.98848 1.00117 Alpha virt. eigenvalues -- 1.02942 1.05477 1.06013 1.06644 1.07956 Alpha virt. eigenvalues -- 1.09223 1.09712 1.10672 1.13160 1.14554 Alpha virt. eigenvalues -- 1.15416 1.16765 1.17088 1.18073 1.19638 Alpha virt. eigenvalues -- 1.20641 1.21945 1.22557 1.25381 1.26134 Alpha virt. eigenvalues -- 1.27912 1.31199 1.31411 1.32099 1.32392 Alpha virt. eigenvalues -- 1.35615 1.37311 1.43610 1.44261 1.45137 Alpha virt. eigenvalues -- 1.46722 1.50576 1.53164 1.56637 1.60820 Alpha virt. eigenvalues -- 1.69400 1.69466 1.77127 1.78497 1.84206 Alpha virt. eigenvalues -- 1.85296 1.89660 1.90881 1.93317 1.98776 Alpha virt. eigenvalues -- 2.00071 2.01494 2.02947 2.07470 2.10351 Alpha virt. eigenvalues -- 2.13782 2.14959 2.16464 2.19680 2.22724 Alpha virt. eigenvalues -- 2.23762 2.26342 2.27887 2.29775 2.30534 Alpha virt. eigenvalues -- 2.32241 2.33697 2.37317 2.38010 2.41774 Alpha virt. eigenvalues -- 2.42292 2.43441 2.47612 2.48503 2.49728 Alpha virt. eigenvalues -- 2.50364 2.53949 2.56117 2.57012 2.57706 Alpha virt. eigenvalues -- 2.62065 2.63038 2.64372 2.68063 2.69041 Alpha virt. eigenvalues -- 2.70506 2.71474 2.74731 2.80151 2.80422 Alpha virt. eigenvalues -- 2.80967 2.82427 2.82470 2.85068 2.88467 Alpha virt. eigenvalues -- 2.88623 2.90665 2.92338 2.92702 2.94472 Alpha virt. eigenvalues -- 2.94814 2.98538 3.01041 3.01704 3.05289 Alpha virt. eigenvalues -- 3.07254 3.08733 3.09817 3.13634 3.14316 Alpha virt. eigenvalues -- 3.15041 3.19276 3.19922 3.22623 3.25647 Alpha virt. eigenvalues -- 3.25987 3.28329 3.31390 3.31413 3.34417 Alpha virt. eigenvalues -- 3.36026 3.38940 3.40013 3.40033 3.45891 Alpha virt. eigenvalues -- 3.46831 3.51367 3.52567 3.53181 3.54014 Alpha virt. eigenvalues -- 3.58378 3.63356 3.70157 3.73716 3.77782 Alpha virt. eigenvalues -- 3.79255 3.79904 3.85683 3.87446 3.90292 Alpha virt. eigenvalues -- 3.96054 3.96744 3.99925 4.03509 4.07560 Alpha virt. eigenvalues -- 4.11918 4.15026 4.17076 4.29237 4.29342 Alpha virt. eigenvalues -- 4.31365 4.37461 4.39388 4.45974 4.53141 Alpha virt. eigenvalues -- 4.70448 5.03462 5.07657 5.16655 5.35319 Alpha virt. eigenvalues -- 5.39815 5.40924 5.48824 5.57883 5.70633 Alpha virt. eigenvalues -- 5.73027 5.80511 5.80527 5.81288 5.82281 Alpha virt. eigenvalues -- 5.82561 5.85167 5.88913 5.91285 5.94028 Alpha virt. eigenvalues -- 5.94152 5.97295 6.00716 6.07104 6.11204 Alpha virt. eigenvalues -- 6.15488 6.17079 6.19738 6.22304 6.23285 Alpha virt. eigenvalues -- 6.25698 6.32751 6.34287 6.34647 6.37890 Alpha virt. eigenvalues -- 6.44423 6.48567 6.49924 6.53538 6.55281 Alpha virt. eigenvalues -- 6.58559 6.60389 6.61312 6.66236 6.71675 Alpha virt. eigenvalues -- 6.72733 6.77465 6.83323 6.85590 6.86093 Alpha virt. eigenvalues -- 6.92618 6.94035 6.97712 7.06682 7.06960 Alpha virt. eigenvalues -- 7.11471 7.14491 7.17431 7.23070 7.24561 Alpha virt. eigenvalues -- 7.24807 7.32505 7.36731 7.38071 7.45158 Alpha virt. eigenvalues -- 7.46725 7.47694 7.48547 7.51403 7.56364 Alpha virt. eigenvalues -- 7.57910 7.59905 7.60484 7.65827 7.73920 Alpha virt. eigenvalues -- 7.75436 7.77291 7.77534 7.78550 7.85864 Alpha virt. eigenvalues -- 7.91843 7.92300 7.94349 7.96793 8.00960 Alpha virt. eigenvalues -- 8.01172 8.01908 8.03326 8.05044 8.07121 Alpha virt. eigenvalues -- 8.07267 8.09746 8.13969 8.17292 8.20520 Alpha virt. eigenvalues -- 8.20852 8.23369 8.23874 8.28535 8.30101 Alpha virt. eigenvalues -- 8.32952 8.34769 8.38205 8.41840 8.43116 Alpha virt. eigenvalues -- 8.46038 8.46245 8.51044 8.52216 8.54968 Alpha virt. eigenvalues -- 8.56050 8.60010 8.61296 8.67141 8.70580 Alpha virt. eigenvalues -- 8.70651 8.76592 8.83353 8.84077 8.85939 Alpha virt. eigenvalues -- 8.86782 8.88299 8.89774 8.90110 8.93197 Alpha virt. eigenvalues -- 8.95752 8.97773 9.01080 9.09537 9.09652 Alpha virt. eigenvalues -- 9.15105 9.15919 9.36730 9.40580 9.44883 Alpha virt. eigenvalues -- 9.53236 9.66265 9.71087 9.73049 9.76921 Alpha virt. eigenvalues -- 9.79625 9.89620 9.92070 9.93880 9.98271 Alpha virt. eigenvalues -- 10.03599 10.09708 10.24893 10.40432 10.40695 Alpha virt. eigenvalues -- 10.52002 10.57831 10.65782 10.70949 10.92422 Alpha virt. eigenvalues -- 11.27635 11.39903 11.67870 11.77386 11.77717 Alpha virt. eigenvalues -- 11.89826 12.00558 12.15190 13.33560 14.64420 Alpha virt. eigenvalues -- 15.15126 24.72508 28.74025 29.03352 29.10888 Alpha virt. eigenvalues -- 29.17016 38.28110 84.14571 148.10398 197.59842 Alpha virt. eigenvalues -- 451.16193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.604053 0.316340 0.353856 -0.005075 -0.000544 -0.000544 2 H 0.316340 0.493345 -0.008762 0.058087 -0.005600 -0.005600 3 H 0.353856 -0.008762 0.593893 0.006084 -0.000176 -0.000176 4 N -0.005075 0.058087 0.006084 6.653398 0.299575 0.299575 5 H -0.000544 -0.005600 -0.000176 0.299575 0.576728 0.006407 6 H -0.000544 -0.005600 -0.000176 0.299575 0.006407 0.576728 7 C 0.003468 -0.012449 -0.001021 0.272600 -0.041060 -0.041060 8 H 0.000279 0.001982 0.000024 -0.054562 0.002523 0.002523 9 H 0.001039 -0.000171 0.000073 -0.054295 -0.013979 -0.001206 10 H 0.001039 -0.000171 0.000073 -0.054295 -0.001206 -0.013979 7 8 9 10 1 S 0.003468 0.000279 0.001039 0.001039 2 H -0.012449 0.001982 -0.000171 -0.000171 3 H -0.001021 0.000024 0.000073 0.000073 4 N 0.272600 -0.054562 -0.054295 -0.054295 5 H -0.041060 0.002523 -0.013979 -0.001206 6 H -0.041060 0.002523 -0.001206 -0.013979 7 C 4.609041 0.396536 0.415592 0.415592 8 H 0.396536 0.647555 -0.017291 -0.017291 9 H 0.415592 -0.017291 0.633931 -0.014057 10 H 0.415592 -0.017291 -0.014057 0.633931 Mulliken charges: 1 1 S -0.273910 2 H 0.162999 3 H 0.056131 4 N -0.421094 5 H 0.177331 6 H 0.177331 7 C -0.017240 8 H 0.037724 9 H 0.050364 10 H 0.050364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054780 4 N -0.066431 7 C 0.121211 APT charges: 1 1 S -0.270495 2 H 0.275847 3 H 0.036164 4 N -0.504860 5 H 0.123377 6 H 0.123377 7 C 0.296244 8 H -0.066678 9 H -0.006488 10 H -0.006488 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041516 4 N -0.258105 7 C 0.216589 Electronic spatial extent (au): = 547.4746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5504 Y= -1.6395 Z= -0.0000 Tot= 3.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3995 YY= -26.1191 ZZ= -29.5708 XY= 0.2677 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2969 YY= 1.5774 ZZ= -1.8743 XY= 0.2677 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3865 YYY= 5.8718 ZZZ= -0.0000 XYY= 2.7962 XXY= -5.7332 XXZ= -0.0000 XZZ= 6.7154 YZZ= -5.4338 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0277 YYYY= -421.5841 ZZZZ= -51.0585 XXXY= 115.9612 XXXZ= 0.0000 YYYX= 113.7431 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.7073 XXZZ= -48.0246 YYZZ= -88.5370 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 41.4515 N-N= 1.020781499022D+02 E-N=-1.377167387179D+03 KE= 4.941950761404D+02 Exact polarizability: 53.955 -5.403 59.046 0.000 0.000 48.203 Approx polarizability: 73.810 -2.955 76.580 -0.000 -0.000 67.312 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021968 0.000018604 0.000000000 2 1 0.000023791 -0.000006704 -0.000000000 3 1 -0.000002086 -0.000004673 -0.000000000 4 7 -0.000130496 0.000017224 -0.000000000 5 1 0.000052780 -0.000007511 0.000080986 6 1 0.000052780 -0.000007511 -0.000080986 7 6 0.006105136 -0.002227240 -0.000000000 8 1 -0.001129340 0.001984690 -0.000000000 9 1 -0.002475298 0.000116560 0.003590551 10 1 -0.002475298 0.000116560 -0.003590551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006105136 RMS 0.001688696 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 21 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0476924815 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0435362672 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000267 Rot= 1.000000 0.000092 -0.000061 -0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361793321 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44542060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89688 -0.71715 -0.67858 Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43179 -0.41162 -0.38709 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08122 0.08565 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14251 0.14758 0.14984 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30739 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37194 0.37263 0.37494 0.38735 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47135 0.47227 0.49502 0.50125 0.50792 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61735 0.62938 0.65538 0.68813 Alpha virt. eigenvalues -- 0.69442 0.69875 0.73503 0.77413 0.78031 Alpha virt. eigenvalues -- 0.80363 0.80968 0.82216 0.83633 0.83733 Alpha virt. eigenvalues -- 0.85171 0.85958 0.88697 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95419 0.95999 0.98570 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05443 1.06022 1.06629 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09723 1.10678 1.13119 1.14551 Alpha virt. eigenvalues -- 1.15439 1.16745 1.17043 1.18052 1.19529 Alpha virt. eigenvalues -- 1.20642 1.21979 1.22566 1.25388 1.26205 Alpha virt. eigenvalues -- 1.27907 1.31192 1.31433 1.32165 1.32369 Alpha virt. eigenvalues -- 1.35590 1.37282 1.43550 1.43730 1.44976 Alpha virt. eigenvalues -- 1.46706 1.50586 1.53192 1.56604 1.60805 Alpha virt. eigenvalues -- 1.69294 1.69453 1.77133 1.78467 1.84200 Alpha virt. eigenvalues -- 1.85196 1.89605 1.90915 1.93427 1.98700 Alpha virt. eigenvalues -- 2.00153 2.01362 2.02867 2.07457 2.10332 Alpha virt. eigenvalues -- 2.13795 2.14970 2.16423 2.19646 2.22447 Alpha virt. eigenvalues -- 2.23595 2.26408 2.27794 2.29686 2.30484 Alpha virt. eigenvalues -- 2.32246 2.33711 2.37239 2.38048 2.41729 Alpha virt. eigenvalues -- 2.42308 2.43396 2.47609 2.48433 2.49820 Alpha virt. eigenvalues -- 2.50302 2.54013 2.56025 2.56959 2.57651 Alpha virt. eigenvalues -- 2.62043 2.63032 2.64385 2.68033 2.69169 Alpha virt. eigenvalues -- 2.70538 2.71466 2.74628 2.80153 2.80407 Alpha virt. eigenvalues -- 2.80938 2.82337 2.82598 2.85053 2.88326 Alpha virt. eigenvalues -- 2.88561 2.90573 2.92108 2.92573 2.94399 Alpha virt. eigenvalues -- 2.94466 2.98433 3.00865 3.01519 3.05083 Alpha virt. eigenvalues -- 3.07233 3.08592 3.09621 3.13242 3.14286 Alpha virt. eigenvalues -- 3.14938 3.19250 3.19880 3.22307 3.25468 Alpha virt. eigenvalues -- 3.25995 3.28263 3.31346 3.31581 3.33829 Alpha virt. eigenvalues -- 3.35954 3.38908 3.39481 3.39988 3.45826 Alpha virt. eigenvalues -- 3.46802 3.51372 3.52301 3.52956 3.54109 Alpha virt. eigenvalues -- 3.58290 3.63371 3.69934 3.73571 3.77789 Alpha virt. eigenvalues -- 3.78900 3.79492 3.85433 3.87182 3.89571 Alpha virt. eigenvalues -- 3.96210 3.96497 3.99916 4.03630 4.07543 Alpha virt. eigenvalues -- 4.11789 4.14820 4.16866 4.28772 4.29401 Alpha virt. eigenvalues -- 4.31370 4.37409 4.39381 4.45963 4.53099 Alpha virt. eigenvalues -- 4.70343 5.03442 5.07567 5.16536 5.34651 Alpha virt. eigenvalues -- 5.39261 5.40992 5.48854 5.57340 5.70977 Alpha virt. eigenvalues -- 5.73074 5.80075 5.80678 5.81109 5.82289 Alpha virt. eigenvalues -- 5.82553 5.85156 5.88939 5.91134 5.93461 Alpha virt. eigenvalues -- 5.93862 5.96936 6.00487 6.06831 6.11196 Alpha virt. eigenvalues -- 6.15479 6.16419 6.19262 6.22230 6.23271 Alpha virt. eigenvalues -- 6.24871 6.30722 6.34687 6.35014 6.36691 Alpha virt. eigenvalues -- 6.44445 6.48449 6.49797 6.53086 6.54616 Alpha virt. eigenvalues -- 6.58439 6.59708 6.61129 6.66157 6.71631 Alpha virt. eigenvalues -- 6.72292 6.77434 6.83423 6.85549 6.86094 Alpha virt. eigenvalues -- 6.91973 6.94037 6.97670 7.06342 7.06762 Alpha virt. eigenvalues -- 7.11661 7.14431 7.17093 7.22757 7.24103 Alpha virt. eigenvalues -- 7.24712 7.32309 7.36645 7.37369 7.44760 Alpha virt. eigenvalues -- 7.45617 7.47583 7.48154 7.50773 7.56345 Alpha virt. eigenvalues -- 7.57884 7.59884 7.60336 7.64940 7.73984 Alpha virt. eigenvalues -- 7.75075 7.76811 7.77363 7.78873 7.85343 Alpha virt. eigenvalues -- 7.91691 7.92227 7.94375 7.96744 8.00875 Alpha virt. eigenvalues -- 8.01086 8.01973 8.03348 8.05051 8.06683 Alpha virt. eigenvalues -- 8.07209 8.09564 8.13919 8.16568 8.19821 Alpha virt. eigenvalues -- 8.20440 8.23239 8.23971 8.27901 8.30421 Alpha virt. eigenvalues -- 8.32103 8.34411 8.38235 8.41307 8.42989 Alpha virt. eigenvalues -- 8.45456 8.46168 8.50856 8.52122 8.54775 Alpha virt. eigenvalues -- 8.55910 8.59379 8.61293 8.67145 8.69996 Alpha virt. eigenvalues -- 8.70613 8.76715 8.82919 8.84061 8.85924 Alpha virt. eigenvalues -- 8.86748 8.88088 8.89527 8.89823 8.93158 Alpha virt. eigenvalues -- 8.95785 8.96990 9.01103 9.08505 9.09505 Alpha virt. eigenvalues -- 9.14705 9.15882 9.36628 9.40199 9.43675 Alpha virt. eigenvalues -- 9.53150 9.66001 9.70262 9.72008 9.76968 Alpha virt. eigenvalues -- 9.78657 9.87648 9.90513 9.93503 9.96263 Alpha virt. eigenvalues -- 10.03367 10.07703 10.24905 10.39397 10.40589 Alpha virt. eigenvalues -- 10.48072 10.56680 10.65628 10.70949 10.92220 Alpha virt. eigenvalues -- 11.27466 11.39762 11.67685 11.77323 11.77611 Alpha virt. eigenvalues -- 11.91130 12.02062 12.15343 13.30828 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02030 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27953 84.14571 148.08804 197.59662 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603825 0.316380 0.353865 -0.005052 -0.000567 -0.000565 2 H 0.316380 0.493363 -0.008795 0.058139 -0.005564 -0.005581 3 H 0.353865 -0.008795 0.593928 0.006060 -0.000170 -0.000172 4 N -0.005052 0.058139 0.006060 6.652088 0.300203 0.300149 5 H -0.000567 -0.005564 -0.000170 0.300203 0.576505 0.006099 6 H -0.000565 -0.005581 -0.000172 0.300149 0.006099 0.577050 7 C 0.003510 -0.012504 -0.001021 0.271690 -0.041504 -0.041585 8 H 0.000280 0.001997 0.000023 -0.054417 0.002728 0.002587 9 H 0.001022 -0.000159 0.000073 -0.054259 -0.013982 -0.001279 10 H 0.001056 -0.000179 0.000073 -0.054220 -0.001206 -0.013973 7 8 9 10 1 S 0.003510 0.000280 0.001022 0.001056 2 H -0.012504 0.001997 -0.000159 -0.000179 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271690 -0.054417 -0.054259 -0.054220 5 H -0.041504 0.002728 -0.013982 -0.001206 6 H -0.041585 0.002587 -0.001279 -0.013973 7 C 4.611119 0.395922 0.416278 0.415657 8 H 0.395922 0.646770 -0.016690 -0.017531 9 H 0.416278 -0.016690 0.633564 -0.013606 10 H 0.415657 -0.017531 -0.013606 0.633369 Mulliken charges: 1 1 S -0.273753 2 H 0.162901 3 H 0.056136 4 N -0.420381 5 H 0.177457 6 H 0.177272 7 C -0.017562 8 H 0.038331 9 H 0.049039 10 H 0.050560 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054716 4 N -0.065652 7 C 0.120368 APT charges: 1 1 S -0.270245 2 H 0.275503 3 H 0.036167 4 N -0.504872 5 H 0.123385 6 H 0.123135 7 C 0.297788 8 H -0.065660 9 H -0.008656 10 H -0.006546 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041425 4 N -0.258351 7 C 0.216926 Electronic spatial extent (au): = 547.5067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5573 Y= -1.6423 Z= -0.0067 Tot= 3.0393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3997 YY= -26.1109 ZZ= -29.5777 XY= 0.2505 XZ= -0.0037 YZ= 0.0181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2964 YY= 1.5852 ZZ= -1.8816 XY= 0.2505 XZ= -0.0037 YZ= 0.0181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4155 YYY= 5.8231 ZZZ= -0.0407 XYY= 2.8539 XXY= -5.7374 XXZ= -0.0116 XZZ= 6.7175 YZZ= -5.4237 YYZ= -0.0551 XYZ= 0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0337 YYYY= -421.3202 ZZZZ= -51.2105 XXXY= 115.8760 XXXZ= 0.0382 YYYX= 113.5305 YYYZ= 0.1879 ZZZX= 0.0206 ZZZY= 0.0887 XXYY= -118.6697 XXZZ= -48.0469 YYZZ= -88.5686 XXYZ= 0.0295 YYXZ= -0.0047 ZZXY= 41.4404 N-N= 1.020435362672D+02 E-N=-1.377089254078D+03 KE= 4.941819402285D+02 Exact polarizability: 54.039 -5.365 58.990 -0.092 -0.016 48.331 Approx polarizability: 73.940 -2.917 76.520 -0.147 -0.001 67.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000375 0.000002477 2 1 -0.000000375 0.000000214 0.000004484 3 1 0.000000128 0.000000251 -0.000002918 4 7 -0.000001725 -0.000001846 -0.000229271 5 1 0.000054786 -0.000040437 0.000091963 6 1 -0.000055036 0.000040428 0.000091249 7 6 0.000128636 -0.000005861 0.007313260 8 1 -0.000000575 0.000000426 0.000153018 9 1 0.002695879 -0.000208446 -0.003632596 10 1 -0.002821822 0.000215645 -0.003791666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313260 RMS 0.001793463 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0476924811 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0435362668 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.31D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000267 Rot= 1.000000 -0.000092 0.000061 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361793321 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44542060D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.46D-04. 21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.63D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31900 -10.20176 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89688 -0.71715 -0.67858 Alpha occ. eigenvalues -- -0.51285 -0.46360 -0.43179 -0.41162 -0.38709 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01355 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08122 0.08565 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13130 Alpha virt. eigenvalues -- 0.14251 0.14758 0.14984 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19293 0.19664 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21660 0.22706 0.24159 0.25725 0.25821 Alpha virt. eigenvalues -- 0.26403 0.26724 0.27593 0.28350 0.28724 Alpha virt. eigenvalues -- 0.29360 0.30006 0.30739 0.31103 0.31607 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37194 0.37263 0.37494 0.38735 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45303 0.46082 Alpha virt. eigenvalues -- 0.47135 0.47227 0.49502 0.50125 0.50792 Alpha virt. eigenvalues -- 0.51876 0.53226 0.53831 0.56499 0.56911 Alpha virt. eigenvalues -- 0.59943 0.61735 0.62938 0.65538 0.68813 Alpha virt. eigenvalues -- 0.69442 0.69875 0.73503 0.77413 0.78031 Alpha virt. eigenvalues -- 0.80363 0.80968 0.82216 0.83633 0.83733 Alpha virt. eigenvalues -- 0.85171 0.85958 0.88697 0.90391 0.94598 Alpha virt. eigenvalues -- 0.95419 0.95999 0.98570 0.98867 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05443 1.06022 1.06629 1.07960 Alpha virt. eigenvalues -- 1.09221 1.09723 1.10678 1.13119 1.14551 Alpha virt. eigenvalues -- 1.15439 1.16745 1.17043 1.18052 1.19529 Alpha virt. eigenvalues -- 1.20642 1.21979 1.22566 1.25388 1.26205 Alpha virt. eigenvalues -- 1.27907 1.31192 1.31433 1.32165 1.32369 Alpha virt. eigenvalues -- 1.35590 1.37282 1.43550 1.43730 1.44976 Alpha virt. eigenvalues -- 1.46706 1.50586 1.53192 1.56604 1.60805 Alpha virt. eigenvalues -- 1.69294 1.69453 1.77133 1.78467 1.84200 Alpha virt. eigenvalues -- 1.85196 1.89605 1.90915 1.93427 1.98700 Alpha virt. eigenvalues -- 2.00153 2.01362 2.02867 2.07457 2.10332 Alpha virt. eigenvalues -- 2.13795 2.14970 2.16423 2.19646 2.22447 Alpha virt. eigenvalues -- 2.23595 2.26408 2.27794 2.29686 2.30484 Alpha virt. eigenvalues -- 2.32246 2.33711 2.37239 2.38048 2.41729 Alpha virt. eigenvalues -- 2.42308 2.43396 2.47609 2.48433 2.49820 Alpha virt. eigenvalues -- 2.50302 2.54013 2.56025 2.56959 2.57651 Alpha virt. eigenvalues -- 2.62043 2.63032 2.64385 2.68033 2.69169 Alpha virt. eigenvalues -- 2.70538 2.71466 2.74628 2.80153 2.80407 Alpha virt. eigenvalues -- 2.80938 2.82337 2.82598 2.85053 2.88326 Alpha virt. eigenvalues -- 2.88561 2.90573 2.92108 2.92573 2.94399 Alpha virt. eigenvalues -- 2.94466 2.98433 3.00865 3.01519 3.05083 Alpha virt. eigenvalues -- 3.07233 3.08592 3.09621 3.13242 3.14286 Alpha virt. eigenvalues -- 3.14938 3.19250 3.19880 3.22307 3.25468 Alpha virt. eigenvalues -- 3.25995 3.28263 3.31346 3.31581 3.33829 Alpha virt. eigenvalues -- 3.35954 3.38908 3.39481 3.39988 3.45826 Alpha virt. eigenvalues -- 3.46802 3.51372 3.52301 3.52956 3.54109 Alpha virt. eigenvalues -- 3.58290 3.63371 3.69934 3.73571 3.77789 Alpha virt. eigenvalues -- 3.78900 3.79492 3.85433 3.87182 3.89571 Alpha virt. eigenvalues -- 3.96210 3.96497 3.99916 4.03630 4.07543 Alpha virt. eigenvalues -- 4.11789 4.14820 4.16866 4.28772 4.29401 Alpha virt. eigenvalues -- 4.31370 4.37409 4.39381 4.45963 4.53099 Alpha virt. eigenvalues -- 4.70343 5.03442 5.07567 5.16536 5.34651 Alpha virt. eigenvalues -- 5.39261 5.40992 5.48854 5.57340 5.70977 Alpha virt. eigenvalues -- 5.73074 5.80075 5.80678 5.81109 5.82289 Alpha virt. eigenvalues -- 5.82553 5.85156 5.88939 5.91134 5.93461 Alpha virt. eigenvalues -- 5.93862 5.96936 6.00487 6.06831 6.11196 Alpha virt. eigenvalues -- 6.15479 6.16419 6.19262 6.22230 6.23271 Alpha virt. eigenvalues -- 6.24871 6.30722 6.34687 6.35014 6.36691 Alpha virt. eigenvalues -- 6.44445 6.48449 6.49797 6.53086 6.54616 Alpha virt. eigenvalues -- 6.58439 6.59708 6.61129 6.66157 6.71631 Alpha virt. eigenvalues -- 6.72292 6.77434 6.83423 6.85549 6.86094 Alpha virt. eigenvalues -- 6.91973 6.94037 6.97670 7.06342 7.06762 Alpha virt. eigenvalues -- 7.11661 7.14431 7.17093 7.22757 7.24103 Alpha virt. eigenvalues -- 7.24712 7.32309 7.36645 7.37369 7.44760 Alpha virt. eigenvalues -- 7.45617 7.47583 7.48154 7.50773 7.56345 Alpha virt. eigenvalues -- 7.57884 7.59884 7.60336 7.64940 7.73984 Alpha virt. eigenvalues -- 7.75075 7.76811 7.77363 7.78873 7.85343 Alpha virt. eigenvalues -- 7.91691 7.92227 7.94375 7.96744 8.00875 Alpha virt. eigenvalues -- 8.01086 8.01973 8.03348 8.05051 8.06683 Alpha virt. eigenvalues -- 8.07209 8.09564 8.13919 8.16568 8.19821 Alpha virt. eigenvalues -- 8.20440 8.23239 8.23971 8.27901 8.30421 Alpha virt. eigenvalues -- 8.32103 8.34411 8.38235 8.41307 8.42989 Alpha virt. eigenvalues -- 8.45456 8.46168 8.50856 8.52122 8.54775 Alpha virt. eigenvalues -- 8.55910 8.59379 8.61293 8.67145 8.69996 Alpha virt. eigenvalues -- 8.70613 8.76715 8.82919 8.84061 8.85924 Alpha virt. eigenvalues -- 8.86748 8.88088 8.89527 8.89823 8.93158 Alpha virt. eigenvalues -- 8.95785 8.96990 9.01103 9.08505 9.09505 Alpha virt. eigenvalues -- 9.14705 9.15882 9.36628 9.40199 9.43675 Alpha virt. eigenvalues -- 9.53150 9.66001 9.70262 9.72008 9.76968 Alpha virt. eigenvalues -- 9.78657 9.87648 9.90513 9.93503 9.96263 Alpha virt. eigenvalues -- 10.03367 10.07703 10.24905 10.39397 10.40589 Alpha virt. eigenvalues -- 10.48072 10.56680 10.65628 10.70949 10.92220 Alpha virt. eigenvalues -- 11.27466 11.39762 11.67685 11.77323 11.77611 Alpha virt. eigenvalues -- 11.91130 12.02062 12.15343 13.30828 14.64378 Alpha virt. eigenvalues -- 15.14945 24.72508 28.74028 29.02030 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27953 84.14571 148.08804 197.59662 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603825 0.316380 0.353865 -0.005052 -0.000565 -0.000567 2 H 0.316380 0.493363 -0.008795 0.058139 -0.005581 -0.005564 3 H 0.353865 -0.008795 0.593928 0.006060 -0.000172 -0.000170 4 N -0.005052 0.058139 0.006060 6.652088 0.300149 0.300203 5 H -0.000565 -0.005581 -0.000172 0.300149 0.577050 0.006099 6 H -0.000567 -0.005564 -0.000170 0.300203 0.006099 0.576505 7 C 0.003510 -0.012504 -0.001021 0.271690 -0.041585 -0.041504 8 H 0.000280 0.001997 0.000023 -0.054417 0.002587 0.002728 9 H 0.001056 -0.000179 0.000073 -0.054220 -0.013973 -0.001206 10 H 0.001022 -0.000159 0.000073 -0.054259 -0.001279 -0.013982 7 8 9 10 1 S 0.003510 0.000280 0.001056 0.001022 2 H -0.012504 0.001997 -0.000179 -0.000159 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271690 -0.054417 -0.054220 -0.054259 5 H -0.041585 0.002587 -0.013973 -0.001279 6 H -0.041504 0.002728 -0.001206 -0.013982 7 C 4.611119 0.395922 0.415657 0.416278 8 H 0.395922 0.646770 -0.017531 -0.016690 9 H 0.415657 -0.017531 0.633369 -0.013606 10 H 0.416278 -0.016690 -0.013606 0.633564 Mulliken charges: 1 1 S -0.273753 2 H 0.162901 3 H 0.056136 4 N -0.420381 5 H 0.177272 6 H 0.177457 7 C -0.017562 8 H 0.038331 9 H 0.050560 10 H 0.049039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054716 4 N -0.065652 7 C 0.120368 APT charges: 1 1 S -0.270245 2 H 0.275503 3 H 0.036167 4 N -0.504872 5 H 0.123135 6 H 0.123385 7 C 0.297788 8 H -0.065660 9 H -0.006546 10 H -0.008656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041425 4 N -0.258351 7 C 0.216926 Electronic spatial extent (au): = 547.5067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5573 Y= -1.6423 Z= 0.0067 Tot= 3.0393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3997 YY= -26.1109 ZZ= -29.5777 XY= 0.2505 XZ= 0.0037 YZ= -0.0181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2964 YY= 1.5852 ZZ= -1.8816 XY= 0.2505 XZ= 0.0037 YZ= -0.0181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4155 YYY= 5.8231 ZZZ= 0.0407 XYY= 2.8539 XXY= -5.7374 XXZ= 0.0116 XZZ= 6.7175 YZZ= -5.4237 YYZ= 0.0551 XYZ= -0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0337 YYYY= -421.3202 ZZZZ= -51.2105 XXXY= 115.8760 XXXZ= -0.0382 YYYX= 113.5305 YYYZ= -0.1879 ZZZX= -0.0206 ZZZY= -0.0887 XXYY= -118.6697 XXZZ= -48.0469 YYZZ= -88.5686 XXYZ= -0.0295 YYXZ= 0.0047 ZZXY= 41.4404 N-N= 1.020435362668D+02 E-N=-1.377089254077D+03 KE= 4.941819402283D+02 Exact polarizability: 54.039 -5.365 58.990 0.092 0.016 48.331 Approx polarizability: 73.940 -2.917 76.520 0.147 0.001 67.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000000375 -0.000002477 2 1 -0.000000375 0.000000214 -0.000004484 3 1 0.000000128 0.000000251 0.000002918 4 7 -0.000001725 -0.000001846 0.000229271 5 1 -0.000055036 0.000040428 -0.000091249 6 1 0.000054786 -0.000040437 -0.000091963 7 6 0.000128636 -0.000005861 -0.007313260 8 1 -0.000000575 0.000000426 -0.000153018 9 1 -0.002821822 0.000215645 0.003791666 10 1 0.002695879 -0.000208446 0.003632596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313260 RMS 0.001793463 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 22 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 101.9862446066 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 101.9820905014 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.12D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.29D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000203 0.000011 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000014 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361776455 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.44905914D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.28D+01 1.85D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.56D+00 6.86D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.24D-01 6.62D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.13D-04 4.26D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.43D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.89D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.83D-12 2.01D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.69D-15 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83206 -14.32035 -10.20174 -7.91458 -5.87745 Alpha occ. eigenvalues -- -5.87439 -5.86958 -0.89539 -0.71713 -0.67777 Alpha occ. eigenvalues -- -0.51125 -0.46337 -0.43166 -0.41153 -0.38662 Alpha occ. eigenvalues -- -0.34802 -0.26202 -0.24365 Alpha virt. eigenvalues -- -0.01383 0.01091 0.01241 0.03049 0.03131 Alpha virt. eigenvalues -- 0.04474 0.05568 0.05967 0.08112 0.08557 Alpha virt. eigenvalues -- 0.09861 0.09953 0.10668 0.11810 0.13106 Alpha virt. eigenvalues -- 0.14228 0.14744 0.14952 0.16145 0.17399 Alpha virt. eigenvalues -- 0.18788 0.19283 0.19627 0.20490 0.20897 Alpha virt. eigenvalues -- 0.21650 0.22702 0.24145 0.25726 0.25733 Alpha virt. eigenvalues -- 0.26376 0.26635 0.27590 0.28333 0.28724 Alpha virt. eigenvalues -- 0.29346 0.29991 0.30725 0.31101 0.31597 Alpha virt. eigenvalues -- 0.31947 0.33496 0.35081 0.35460 0.36135 Alpha virt. eigenvalues -- 0.37175 0.37261 0.37493 0.38713 0.39655 Alpha virt. eigenvalues -- 0.40378 0.41772 0.43677 0.45295 0.46064 Alpha virt. eigenvalues -- 0.47116 0.47232 0.49424 0.50147 0.50797 Alpha virt. eigenvalues -- 0.51872 0.53172 0.53763 0.56502 0.56803 Alpha virt. eigenvalues -- 0.59937 0.61613 0.62861 0.65497 0.68822 Alpha virt. eigenvalues -- 0.69468 0.69881 0.73506 0.77383 0.78056 Alpha virt. eigenvalues -- 0.80359 0.80955 0.82211 0.83621 0.83748 Alpha virt. eigenvalues -- 0.85130 0.85956 0.88778 0.90414 0.94600 Alpha virt. eigenvalues -- 0.95379 0.95977 0.98579 0.98742 1.00030 Alpha virt. eigenvalues -- 1.02830 1.05439 1.05990 1.06602 1.07944 Alpha virt. eigenvalues -- 1.09209 1.09741 1.10662 1.13078 1.14521 Alpha virt. eigenvalues -- 1.15311 1.16668 1.16993 1.17979 1.19539 Alpha virt. eigenvalues -- 1.20624 1.21980 1.22505 1.25347 1.26118 Alpha virt. eigenvalues -- 1.27845 1.31186 1.31372 1.32131 1.32478 Alpha virt. eigenvalues -- 1.35549 1.37225 1.43521 1.43759 1.44757 Alpha virt. eigenvalues -- 1.46684 1.50486 1.53137 1.56584 1.60770 Alpha virt. eigenvalues -- 1.69194 1.69401 1.76966 1.78469 1.84129 Alpha virt. eigenvalues -- 1.85112 1.89578 1.90908 1.93417 1.98695 Alpha virt. eigenvalues -- 2.00131 2.01378 2.02841 2.07460 2.10309 Alpha virt. eigenvalues -- 2.13726 2.14973 2.16415 2.19613 2.22371 Alpha virt. eigenvalues -- 2.23546 2.26358 2.27675 2.29201 2.30220 Alpha virt. eigenvalues -- 2.32198 2.33464 2.37074 2.38031 2.41508 Alpha virt. eigenvalues -- 2.42272 2.43277 2.47455 2.48398 2.49895 Alpha virt. eigenvalues -- 2.50046 2.53921 2.56050 2.56535 2.57564 Alpha virt. eigenvalues -- 2.61913 2.63000 2.64369 2.68018 2.69169 Alpha virt. eigenvalues -- 2.70550 2.71424 2.74646 2.80158 2.80409 Alpha virt. eigenvalues -- 2.80872 2.82167 2.82438 2.85093 2.88097 Alpha virt. eigenvalues -- 2.88542 2.90622 2.91993 2.92670 2.94277 Alpha virt. eigenvalues -- 2.94407 2.98467 3.00786 3.01544 3.04937 Alpha virt. eigenvalues -- 3.07293 3.08533 3.09637 3.13107 3.14257 Alpha virt. eigenvalues -- 3.14937 3.19005 3.19849 3.22298 3.25204 Alpha virt. eigenvalues -- 3.25955 3.28244 3.31331 3.31567 3.33876 Alpha virt. eigenvalues -- 3.35767 3.38873 3.39381 3.39866 3.45743 Alpha virt. eigenvalues -- 3.46792 3.51236 3.52082 3.52694 3.53817 Alpha virt. eigenvalues -- 3.58172 3.63232 3.69909 3.73420 3.77671 Alpha virt. eigenvalues -- 3.78869 3.79067 3.85313 3.87031 3.89381 Alpha virt. eigenvalues -- 3.95707 3.96113 3.99909 4.03507 4.07502 Alpha virt. eigenvalues -- 4.11482 4.14314 4.16268 4.28223 4.28594 Alpha virt. eigenvalues -- 4.30834 4.36869 4.39037 4.45364 4.52825 Alpha virt. eigenvalues -- 4.69571 5.02897 5.07369 5.15644 5.34462 Alpha virt. eigenvalues -- 5.38752 5.40930 5.48969 5.56799 5.70856 Alpha virt. eigenvalues -- 5.72878 5.80084 5.80527 5.80968 5.82276 Alpha virt. eigenvalues -- 5.82538 5.85121 5.88850 5.90821 5.93511 Alpha virt. eigenvalues -- 5.93574 5.96704 6.00133 6.05798 6.10689 Alpha virt. eigenvalues -- 6.15413 6.15846 6.19134 6.22122 6.23255 Alpha virt. eigenvalues -- 6.24736 6.30734 6.34205 6.34719 6.35861 Alpha virt. eigenvalues -- 6.44041 6.48403 6.49744 6.53063 6.53772 Alpha virt. eigenvalues -- 6.58379 6.59855 6.60230 6.66061 6.71603 Alpha virt. eigenvalues -- 6.71757 6.76680 6.83364 6.85391 6.86094 Alpha virt. eigenvalues -- 6.91007 6.93994 6.97619 7.05460 7.06444 Alpha virt. eigenvalues -- 7.11056 7.13971 7.15271 7.21424 7.23662 Alpha virt. eigenvalues -- 7.23878 7.32283 7.36554 7.36790 7.44075 Alpha virt. eigenvalues -- 7.45354 7.47408 7.47892 7.50243 7.56239 Alpha virt. eigenvalues -- 7.58060 7.59378 7.60179 7.64871 7.74254 Alpha virt. eigenvalues -- 7.74901 7.77079 7.77358 7.78834 7.85205 Alpha virt. eigenvalues -- 7.91633 7.92416 7.94414 7.96744 8.00999 Alpha virt. eigenvalues -- 8.01165 8.02093 8.03337 8.05032 8.06382 Alpha virt. eigenvalues -- 8.07160 8.09433 8.13814 8.16792 8.19369 Alpha virt. eigenvalues -- 8.19783 8.23139 8.23972 8.27268 8.30230 Alpha virt. eigenvalues -- 8.31768 8.33706 8.38153 8.41016 8.42795 Alpha virt. eigenvalues -- 8.44953 8.46068 8.50205 8.52033 8.54292 Alpha virt. eigenvalues -- 8.54809 8.58871 8.60896 8.66638 8.69250 Alpha virt. eigenvalues -- 8.70118 8.75802 8.82956 8.84047 8.85932 Alpha virt. eigenvalues -- 8.86691 8.88075 8.88696 8.89482 8.92954 Alpha virt. eigenvalues -- 8.95569 8.96789 9.01036 9.08338 9.08828 Alpha virt. eigenvalues -- 9.12572 9.15215 9.34800 9.39633 9.42496 Alpha virt. eigenvalues -- 9.53119 9.63421 9.70584 9.70935 9.76124 Alpha virt. eigenvalues -- 9.77211 9.88565 9.89777 9.92272 9.95353 Alpha virt. eigenvalues -- 10.01726 10.07355 10.23769 10.39479 10.40556 Alpha virt. eigenvalues -- 10.47511 10.55805 10.62548 10.70926 10.90466 Alpha virt. eigenvalues -- 11.22365 11.36997 11.63823 11.71564 11.74406 Alpha virt. eigenvalues -- 11.85949 12.00644 12.15130 13.30953 14.61636 Alpha virt. eigenvalues -- 15.06793 24.72503 28.74029 29.02023 29.10865 Alpha virt. eigenvalues -- 29.17011 38.24726 84.14566 148.08770 197.56133 Alpha virt. eigenvalues -- 451.16182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603962 0.316302 0.353838 -0.005095 -0.000546 -0.000546 2 H 0.316302 0.493427 -0.008781 0.058843 -0.005633 -0.005633 3 H 0.353838 -0.008781 0.593935 0.006062 -0.000164 -0.000164 4 N -0.005095 0.058843 0.006062 6.653197 0.302962 0.302962 5 H -0.000546 -0.005633 -0.000164 0.302962 0.574036 0.004332 6 H -0.000546 -0.005633 -0.000164 0.302962 0.004332 0.574036 7 C 0.003521 -0.012752 -0.001036 0.268887 -0.040393 -0.040393 8 H 0.000273 0.002013 0.000023 -0.054812 0.002638 0.002638 9 H 0.001040 -0.000254 0.000072 -0.054630 -0.013930 -0.001087 10 H 0.001040 -0.000254 0.000072 -0.054630 -0.001087 -0.013930 7 8 9 10 1 S 0.003521 0.000273 0.001040 0.001040 2 H -0.012752 0.002013 -0.000254 -0.000254 3 H -0.001036 0.000023 0.000072 0.000072 4 N 0.268887 -0.054812 -0.054630 -0.054630 5 H -0.040393 0.002638 -0.013930 -0.001087 6 H -0.040393 0.002638 -0.001087 -0.013930 7 C 4.610672 0.395625 0.415874 0.415874 8 H 0.395625 0.647123 -0.017009 -0.017009 9 H 0.415874 -0.017009 0.633395 -0.013710 10 H 0.415874 -0.017009 -0.013710 0.633395 Mulliken charges: 1 1 S -0.273790 2 H 0.162723 3 H 0.056144 4 N -0.423747 5 H 0.177786 6 H 0.177786 7 C -0.015878 8 H 0.038497 9 H 0.050240 10 H 0.050240 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054923 4 N -0.068176 7 C 0.123099 APT charges: 1 1 S -0.270426 2 H 0.275748 3 H 0.036143 4 N -0.499601 5 H 0.121288 6 H 0.121288 7 C 0.296520 8 H -0.065547 9 H -0.007706 10 H -0.007706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041465 4 N -0.257025 7 C 0.215560 Electronic spatial extent (au): = 547.6555 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5579 Y= -1.6417 Z= -0.0000 Tot= 3.0394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4076 YY= -26.1254 ZZ= -29.5721 XY= 0.2547 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2941 YY= 1.5763 ZZ= -1.8704 XY= 0.2547 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.3548 YYY= 5.8574 ZZZ= -0.0000 XYY= 2.8207 XXY= -5.7226 XXZ= -0.0000 XZZ= 6.7353 YZZ= -5.4261 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.3847 YYYY= -421.4141 ZZZZ= -51.3001 XXXY= 115.9584 XXXZ= -0.0000 YYYX= 113.6151 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -118.7655 XXZZ= -48.0262 YYZZ= -88.5920 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 41.4336 N-N= 1.019820905014D+02 E-N=-1.376954963303D+03 KE= 4.941597170663D+02 Exact polarizability: 54.194 -5.358 59.031 0.000 0.000 48.461 Approx polarizability: 74.129 -2.897 76.578 -0.000 0.000 67.751 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000026282 0.000019381 0.000000000 2 1 0.000033718 -0.000024032 -0.000000000 3 1 -0.000000922 0.000000364 -0.000000000 4 7 0.006546857 0.000655488 -0.000000000 5 1 -0.003293060 -0.000219057 -0.004959174 6 1 -0.003293060 -0.000219057 0.004959174 7 6 0.000201751 -0.000293186 -0.000000000 8 1 -0.000066507 0.000052139 0.000000000 9 1 -0.000051247 0.000013979 0.000091737 10 1 -0.000051247 0.000013979 -0.000091737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546857 RMS 0.001952958 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.1094018856 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.1052436085 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.10D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.27D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000203 -0.000011 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361773879 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.45219029D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.88D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.87D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.22D-01 6.64D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.06D-04 4.24D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.15D-06 1.49D-04. 21 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.74D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.81D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.61D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 178 with 33 vectors. Isotropic polarizability for W= 0.000000 53.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83210 -14.31763 -10.20180 -7.91462 -5.87749 Alpha occ. eigenvalues -- -5.87443 -5.86962 -0.89840 -0.71716 -0.67936 Alpha occ. eigenvalues -- -0.51447 -0.46382 -0.43188 -0.41165 -0.38762 Alpha occ. eigenvalues -- -0.34807 -0.26234 -0.24368 Alpha virt. eigenvalues -- -0.01328 0.01113 0.01262 0.03084 0.03128 Alpha virt. eigenvalues -- 0.04477 0.05580 0.06044 0.08135 0.08570 Alpha virt. eigenvalues -- 0.09857 0.09961 0.10671 0.11819 0.13153 Alpha virt. eigenvalues -- 0.14279 0.14774 0.15009 0.16194 0.17411 Alpha virt. eigenvalues -- 0.18800 0.19302 0.19699 0.20497 0.20943 Alpha virt. eigenvalues -- 0.21671 0.22710 0.24173 0.25731 0.25891 Alpha virt. eigenvalues -- 0.26429 0.26830 0.27595 0.28367 0.28725 Alpha virt. eigenvalues -- 0.29374 0.30019 0.30752 0.31105 0.31618 Alpha virt. eigenvalues -- 0.31969 0.33516 0.35101 0.35504 0.36134 Alpha virt. eigenvalues -- 0.37213 0.37265 0.37500 0.38753 0.39679 Alpha virt. eigenvalues -- 0.40414 0.41753 0.43689 0.45310 0.46100 Alpha virt. eigenvalues -- 0.47176 0.47196 0.49580 0.50099 0.50785 Alpha virt. eigenvalues -- 0.51881 0.53281 0.53900 0.56495 0.57023 Alpha virt. eigenvalues -- 0.59951 0.61870 0.63018 0.65581 0.68801 Alpha virt. eigenvalues -- 0.69414 0.69868 0.73500 0.77440 0.78004 Alpha virt. eigenvalues -- 0.80365 0.80980 0.82221 0.83648 0.83714 Alpha virt. eigenvalues -- 0.85209 0.85959 0.88614 0.90369 0.94596 Alpha virt. eigenvalues -- 0.95449 0.96021 0.98560 0.98992 1.00263 Alpha virt. eigenvalues -- 1.02900 1.05449 1.06050 1.06645 1.07978 Alpha virt. eigenvalues -- 1.09234 1.09705 1.10694 1.13159 1.14581 Alpha virt. eigenvalues -- 1.15568 1.16824 1.17091 1.18124 1.19521 Alpha virt. eigenvalues -- 1.20657 1.21973 1.22627 1.25435 1.26297 Alpha virt. eigenvalues -- 1.27965 1.31201 1.31491 1.32206 1.32264 Alpha virt. eigenvalues -- 1.35635 1.37349 1.43740 1.43790 1.44936 Alpha virt. eigenvalues -- 1.46727 1.50690 1.53251 1.56622 1.60838 Alpha virt. eigenvalues -- 1.69384 1.69505 1.77314 1.78462 1.84289 Alpha virt. eigenvalues -- 1.85265 1.89638 1.90916 1.93435 1.98720 Alpha virt. eigenvalues -- 2.00173 2.01351 2.02881 2.07454 2.10355 Alpha virt. eigenvalues -- 2.13862 2.14971 2.16428 2.19686 2.22526 Alpha virt. eigenvalues -- 2.23635 2.26457 2.27918 2.29989 2.30874 Alpha virt. eigenvalues -- 2.32289 2.33971 2.37419 2.38059 2.41951 Alpha virt. eigenvalues -- 2.42339 2.43513 2.47735 2.48462 2.49790 Alpha virt. eigenvalues -- 2.50513 2.54100 2.56004 2.57387 2.57751 Alpha virt. eigenvalues -- 2.62179 2.63088 2.64393 2.68052 2.69180 Alpha virt. eigenvalues -- 2.70530 2.71504 2.74618 2.80146 2.80413 Alpha virt. eigenvalues -- 2.80984 2.82514 2.82751 2.85022 2.88541 Alpha virt. eigenvalues -- 2.88593 2.90524 2.92267 2.92488 2.94430 Alpha virt. eigenvalues -- 2.94588 2.98395 3.00962 3.01477 3.05225 Alpha virt. eigenvalues -- 3.07181 3.08666 3.09636 3.13373 3.14316 Alpha virt. eigenvalues -- 3.14940 3.19504 3.19902 3.22329 3.25730 Alpha virt. eigenvalues -- 3.26033 3.28291 3.31371 3.31590 3.33870 Alpha virt. eigenvalues -- 3.36094 3.38941 3.39549 3.40045 3.45900 Alpha virt. eigenvalues -- 3.46813 3.51497 3.52549 3.53157 3.54414 Alpha virt. eigenvalues -- 3.58410 3.63515 3.69970 3.73748 3.77899 Alpha virt. eigenvalues -- 3.79012 3.79816 3.85681 3.87154 3.89723 Alpha virt. eigenvalues -- 3.96338 3.97251 3.99924 4.03745 4.07580 Alpha virt. eigenvalues -- 4.12068 4.15438 4.17387 4.29506 4.29758 Alpha virt. eigenvalues -- 4.32104 4.38030 4.39692 4.46616 4.53437 Alpha virt. eigenvalues -- 4.71114 5.04016 5.07789 5.17441 5.34889 Alpha virt. eigenvalues -- 5.39780 5.41015 5.48752 5.57891 5.71160 Alpha virt. eigenvalues -- 5.73291 5.80353 5.80761 5.81074 5.82308 Alpha virt. eigenvalues -- 5.82544 5.85192 5.89016 5.91506 5.93688 Alpha virt. eigenvalues -- 5.93916 5.97168 6.00817 6.07776 6.11804 Alpha virt. eigenvalues -- 6.15601 6.17022 6.19553 6.22298 6.23291 Alpha virt. eigenvalues -- 6.25155 6.31143 6.34920 6.35221 6.37320 Alpha virt. eigenvalues -- 6.44789 6.48469 6.49859 6.53140 6.55158 Alpha virt. eigenvalues -- 6.58523 6.59519 6.62049 6.66251 6.71793 Alpha virt. eigenvalues -- 6.72661 6.78168 6.83464 6.85692 6.86094 Alpha virt. eigenvalues -- 6.92857 6.94071 6.97713 7.07006 7.07285 Alpha virt. eigenvalues -- 7.12305 7.14955 7.18848 7.24009 7.24659 Alpha virt. eigenvalues -- 7.25525 7.32328 7.37106 7.37485 7.45486 Alpha virt. eigenvalues -- 7.46036 7.48012 7.48059 7.51212 7.56449 Alpha virt. eigenvalues -- 7.57672 7.59668 7.61194 7.65051 7.73770 Alpha virt. eigenvalues -- 7.75243 7.76754 7.77331 7.78823 7.85487 Alpha virt. eigenvalues -- 7.91780 7.92005 7.94351 7.96748 8.00603 Alpha virt. eigenvalues -- 8.01075 8.01950 8.03348 8.05064 8.07028 Alpha virt. eigenvalues -- 8.07235 8.09774 8.14006 8.16619 8.20085 Alpha virt. eigenvalues -- 8.21402 8.23341 8.23989 8.28310 8.30610 Alpha virt. eigenvalues -- 8.32688 8.34814 8.38311 8.41780 8.43045 Alpha virt. eigenvalues -- 8.45817 8.46202 8.51406 8.52389 8.54972 Alpha virt. eigenvalues -- 8.57221 8.59760 8.61821 8.67553 8.70807 Alpha virt. eigenvalues -- 8.71218 8.77661 8.82878 8.84073 8.85914 Alpha virt. eigenvalues -- 8.86800 8.88128 8.89699 8.90801 8.93356 Alpha virt. eigenvalues -- 8.96071 8.97012 9.01180 9.08775 9.10091 Alpha virt. eigenvalues -- 9.16521 9.17037 9.37787 9.41575 9.44808 Alpha virt. eigenvalues -- 9.53219 9.68585 9.70644 9.72308 9.77844 Alpha virt. eigenvalues -- 9.80330 9.89370 9.89808 9.95070 9.96140 Alpha virt. eigenvalues -- 10.04973 10.07590 10.26159 10.39827 10.40658 Alpha virt. eigenvalues -- 10.48175 10.56829 10.68458 10.71006 10.93683 Alpha virt. eigenvalues -- 11.32662 11.42700 11.71798 11.81192 11.83130 Alpha virt. eigenvalues -- 11.94707 12.06111 12.15467 13.31166 14.66246 Alpha virt. eigenvalues -- 15.22672 24.72513 28.74028 29.02055 29.10890 Alpha virt. eigenvalues -- 29.17022 38.31222 84.14575 148.08804 197.63275 Alpha virt. eigenvalues -- 451.16200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603689 0.316454 0.353893 -0.005002 -0.000587 -0.000587 2 H 0.316454 0.493312 -0.008810 0.057426 -0.005515 -0.005515 3 H 0.353893 -0.008810 0.593923 0.006059 -0.000178 -0.000178 4 N -0.005002 0.057426 0.006059 6.650642 0.297261 0.297261 5 H -0.000587 -0.005515 -0.000178 0.297261 0.579979 0.007810 6 H -0.000587 -0.005515 -0.000178 0.297261 0.007810 0.579979 7 C 0.003500 -0.012252 -0.001006 0.274671 -0.042754 -0.042754 8 H 0.000287 0.001982 0.000024 -0.054002 0.002658 0.002658 9 H 0.001038 -0.000080 0.000074 -0.053837 -0.014032 -0.001403 10 H 0.001038 -0.000080 0.000074 -0.053837 -0.001403 -0.014032 7 8 9 10 1 S 0.003500 0.000287 0.001038 0.001038 2 H -0.012252 0.001982 -0.000080 -0.000080 3 H -0.001006 0.000024 0.000074 0.000074 4 N 0.274671 -0.054002 -0.053837 -0.053837 5 H -0.042754 0.002658 -0.014032 -0.001403 6 H -0.042754 0.002658 -0.001403 -0.014032 7 C 4.611507 0.396192 0.416040 0.416040 8 H 0.396192 0.646410 -0.017191 -0.017191 9 H 0.416040 -0.017191 0.633578 -0.013511 10 H 0.416040 -0.017191 -0.013511 0.633578 Mulliken charges: 1 1 S -0.273722 2 H 0.163079 3 H 0.056126 4 N -0.416642 5 H 0.176760 6 H 0.176760 7 C -0.019184 8 H 0.038173 9 H 0.049324 10 H 0.049324 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054517 4 N -0.063121 7 C 0.117638 APT charges: 1 1 S -0.270065 2 H 0.275259 3 H 0.036192 4 N -0.510075 5 H 0.125208 6 H 0.125208 7 C 0.298975 8 H -0.065766 9 H -0.007468 10 H -0.007468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041386 4 N -0.259659 7 C 0.218272 Electronic spatial extent (au): = 547.3579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5564 Y= -1.6430 Z= 0.0000 Tot= 3.0389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.3924 YY= -26.0960 ZZ= -29.5831 XY= 0.2468 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2981 YY= 1.5945 ZZ= -1.8926 XY= 0.2468 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4747 YYY= 5.7882 ZZZ= 0.0000 XYY= 2.8862 XXY= -5.7517 XXZ= 0.0000 XZZ= 6.6994 YZZ= -5.4214 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -242.6861 YYYY= -421.2238 ZZZZ= -51.1201 XXXY= 115.7951 XXXZ= 0.0000 YYYX= 113.4481 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -118.5743 XXZZ= -48.0675 YYZZ= -88.5442 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 41.4475 N-N= 1.021052436085D+02 E-N=-1.377224116144D+03 KE= 4.942043118327D+02 Exact polarizability: 53.884 -5.373 58.949 -0.000 0.000 48.202 Approx polarizability: 73.752 -2.936 76.461 0.000 -0.000 67.294 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026496 -0.000020209 -0.000000000 2 1 -0.000034332 0.000024594 0.000000000 3 1 0.000001187 0.000000041 0.000000000 4 7 -0.006870599 -0.000660327 0.000000000 5 1 0.003453514 0.000221156 0.005193862 6 1 0.003453514 0.000221156 -0.005193862 7 6 -0.000199525 0.000292311 0.000000000 8 1 0.000066849 -0.000052188 -0.000000000 9 1 0.000051448 -0.000013268 -0.000091181 10 1 0.000051448 -0.000013268 0.000091181 ------------------------------------------------------------------- Cartesian Forces: Max 0.006870599 RMS 0.002046970 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 23 step-down number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0478168226 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0436606486 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= 0.000000 -0.000000 0.000289 Rot= 1.000000 -0.000037 0.000113 -0.000000 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361771471 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.46293495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31899 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89690 -0.71715 -0.67858 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01356 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13129 Alpha virt. eigenvalues -- 0.14254 0.14758 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19663 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21659 0.22706 0.24158 0.25725 0.25822 Alpha virt. eigenvalues -- 0.26400 0.26726 0.27593 0.28351 0.28725 Alpha virt. eigenvalues -- 0.29361 0.30006 0.30738 0.31103 0.31608 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37193 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47146 0.47215 0.49503 0.50123 0.50792 Alpha virt. eigenvalues -- 0.51876 0.53225 0.53831 0.56499 0.56910 Alpha virt. eigenvalues -- 0.59944 0.61736 0.62947 0.65539 0.68810 Alpha virt. eigenvalues -- 0.69443 0.69874 0.73504 0.77412 0.78031 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83633 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88695 0.90391 0.94595 Alpha virt. eigenvalues -- 0.95416 0.95999 0.98570 0.98866 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05444 1.06019 1.06628 1.07961 Alpha virt. eigenvalues -- 1.09222 1.09723 1.10677 1.13117 1.14550 Alpha virt. eigenvalues -- 1.15438 1.16743 1.17046 1.18054 1.19531 Alpha virt. eigenvalues -- 1.20642 1.21975 1.22568 1.25391 1.26206 Alpha virt. eigenvalues -- 1.27908 1.31192 1.31437 1.32158 1.32378 Alpha virt. eigenvalues -- 1.35592 1.37286 1.43613 1.43787 1.44848 Alpha virt. eigenvalues -- 1.46705 1.50587 1.53192 1.56603 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77139 1.78467 1.84207 Alpha virt. eigenvalues -- 1.85191 1.89606 1.90915 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10331 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19648 2.22447 Alpha virt. eigenvalues -- 2.23591 2.26409 2.27768 2.29699 2.30478 Alpha virt. eigenvalues -- 2.32244 2.33709 2.37236 2.38048 2.41720 Alpha virt. eigenvalues -- 2.42314 2.43398 2.47606 2.48429 2.49790 Alpha virt. eigenvalues -- 2.50310 2.54002 2.56037 2.56972 2.57662 Alpha virt. eigenvalues -- 2.62053 2.63043 2.64379 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71466 2.74634 2.80149 2.80401 Alpha virt. eigenvalues -- 2.80946 2.82351 2.82583 2.85053 2.88349 Alpha virt. eigenvalues -- 2.88544 2.90572 2.92118 2.92597 2.94399 Alpha virt. eigenvalues -- 2.94457 2.98434 3.00863 3.01510 3.05081 Alpha virt. eigenvalues -- 3.07231 3.08586 3.09635 3.13244 3.14288 Alpha virt. eigenvalues -- 3.14937 3.19251 3.19877 3.22311 3.25459 Alpha virt. eigenvalues -- 3.26011 3.28267 3.31351 3.31575 3.33875 Alpha virt. eigenvalues -- 3.35902 3.38901 3.39469 3.39978 3.45820 Alpha virt. eigenvalues -- 3.46807 3.51372 3.52257 3.52996 3.54107 Alpha virt. eigenvalues -- 3.58287 3.63372 3.69944 3.73566 3.77781 Alpha virt. eigenvalues -- 3.78830 3.79554 3.85481 3.87100 3.89521 Alpha virt. eigenvalues -- 3.96117 3.96666 3.99908 4.03624 4.07543 Alpha virt. eigenvalues -- 4.11753 4.14787 4.16933 4.28858 4.29224 Alpha virt. eigenvalues -- 4.31486 4.37354 4.39433 4.45996 4.53099 Alpha virt. eigenvalues -- 4.70332 5.03460 5.07576 5.16572 5.34670 Alpha virt. eigenvalues -- 5.39261 5.40971 5.48852 5.57360 5.71004 Alpha virt. eigenvalues -- 5.73091 5.80218 5.80645 5.81009 5.82291 Alpha virt. eigenvalues -- 5.82541 5.85158 5.88946 5.91157 5.93616 Alpha virt. eigenvalues -- 5.93722 5.96945 6.00472 6.06826 6.11254 Alpha virt. eigenvalues -- 6.15503 6.16375 6.19356 6.22217 6.23274 Alpha virt. eigenvalues -- 6.24939 6.30940 6.34676 6.34834 6.36597 Alpha virt. eigenvalues -- 6.44408 6.48433 6.49803 6.53102 6.54574 Alpha virt. eigenvalues -- 6.58450 6.59612 6.61071 6.66166 6.71606 Alpha virt. eigenvalues -- 6.72275 6.77385 6.83412 6.85521 6.86094 Alpha virt. eigenvalues -- 6.92019 6.94037 6.97670 7.06206 7.06911 Alpha virt. eigenvalues -- 7.11691 7.14385 7.16724 7.22718 7.24275 Alpha virt. eigenvalues -- 7.24952 7.32298 7.36829 7.37174 7.44669 Alpha virt. eigenvalues -- 7.45761 7.47666 7.48050 7.50771 7.56346 Alpha virt. eigenvalues -- 7.57900 7.59803 7.60406 7.64956 7.73953 Alpha virt. eigenvalues -- 7.75098 7.76925 7.77359 7.78828 7.85368 Alpha virt. eigenvalues -- 7.91678 7.92232 7.94389 7.96746 8.00821 Alpha virt. eigenvalues -- 8.01111 8.02004 8.03353 8.05059 8.06719 Alpha virt. eigenvalues -- 8.07196 8.09586 8.13924 8.16714 8.19907 Alpha virt. eigenvalues -- 8.20384 8.23230 8.23975 8.27781 8.30424 Alpha virt. eigenvalues -- 8.32206 8.34280 8.38231 8.41387 8.42934 Alpha virt. eigenvalues -- 8.45361 8.46130 8.50757 8.52089 8.54786 Alpha virt. eigenvalues -- 8.56046 8.59305 8.61304 8.67125 8.69972 Alpha virt. eigenvalues -- 8.70718 8.76671 8.82920 8.84061 8.85925 Alpha virt. eigenvalues -- 8.86728 8.88109 8.89540 8.89777 8.93203 Alpha virt. eigenvalues -- 8.95808 8.96906 9.01106 9.08593 9.09396 Alpha virt. eigenvalues -- 9.14664 9.16042 9.36608 9.40303 9.43731 Alpha virt. eigenvalues -- 9.53171 9.65836 9.70560 9.71767 9.76941 Alpha virt. eigenvalues -- 9.78767 9.88982 9.89787 9.93452 9.95947 Alpha virt. eigenvalues -- 10.03304 10.07488 10.24972 10.39653 10.40595 Alpha virt. eigenvalues -- 10.47853 10.56283 10.65518 10.70945 10.92139 Alpha virt. eigenvalues -- 11.27397 11.39615 11.65759 11.75996 11.80608 Alpha virt. eigenvalues -- 11.92031 12.02639 12.15308 13.31062 14.63432 Alpha virt. eigenvalues -- 15.15282 24.72508 28.74028 29.02040 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27971 84.14571 148.08788 197.59706 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603826 0.316378 0.353866 -0.005048 -0.000506 -0.000629 2 H 0.316378 0.493366 -0.008796 0.058134 -0.005673 -0.005480 3 H 0.353866 -0.008796 0.593929 0.006060 -0.000168 -0.000174 4 N -0.005048 0.058134 0.006060 6.651918 0.301611 0.298673 5 H -0.000506 -0.005673 -0.000168 0.301611 0.573967 0.006052 6 H -0.000629 -0.005480 -0.000174 0.298673 0.006052 0.579960 7 C 0.003511 -0.012498 -0.001021 0.271763 -0.040722 -0.042387 8 H 0.000280 0.001997 0.000023 -0.054415 0.002635 0.002668 9 H 0.001033 -0.000159 0.000073 -0.054313 -0.013918 -0.001299 10 H 0.001045 -0.000175 0.000073 -0.054165 -0.001184 -0.014037 7 8 9 10 1 S 0.003511 0.000280 0.001033 0.001045 2 H -0.012498 0.001997 -0.000159 -0.000175 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271763 -0.054415 -0.054313 -0.054165 5 H -0.040722 0.002635 -0.013918 -0.001184 6 H -0.042387 0.002668 -0.001299 -0.014037 7 C 4.611063 0.395907 0.416073 0.415838 8 H 0.395907 0.646769 -0.017026 -0.017175 9 H 0.416073 -0.017026 0.633518 -0.013611 10 H 0.415838 -0.017175 -0.013611 0.633455 Mulliken charges: 1 1 S -0.273757 2 H 0.162907 3 H 0.056135 4 N -0.420219 5 H 0.177906 6 H 0.176652 7 C -0.017527 8 H 0.038336 9 H 0.049630 10 H 0.049937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065661 7 C 0.120376 APT charges: 1 1 S -0.270246 2 H 0.275505 3 H 0.036168 4 N -0.504838 5 H 0.122413 6 H 0.124075 7 C 0.297755 8 H -0.065659 9 H -0.007424 10 H -0.007749 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258349 7 C 0.216923 Electronic spatial extent (au): = 547.5067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6424 Z= 0.0036 Tot= 3.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4000 YY= -26.1107 ZZ= -29.5775 XY= 0.2507 XZ= 0.0148 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2961 YY= 1.5854 ZZ= -1.8815 XY= 0.2507 XZ= 0.0148 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4147 YYY= 5.8228 ZZZ= -0.0091 XYY= 2.8534 XXY= -5.7373 XXZ= 0.0357 XZZ= 6.7175 YZZ= -5.4239 YYZ= -0.0088 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0358 YYYY= -421.3191 ZZZZ= -51.2099 XXXY= 115.8767 XXXZ= 0.0387 YYYX= 113.5317 YYYZ= 0.0228 ZZZX= -0.0307 ZZZY= 0.0077 XXYY= -118.6699 XXZZ= -48.0466 YYZZ= -88.5681 XXYZ= -0.0251 YYXZ= -0.0238 ZZXY= 41.4404 N-N= 1.020436606486D+02 E-N=-1.377089520733D+03 KE= 4.941820194727D+02 Exact polarizability: 54.039 -5.365 58.990 0.104 0.008 48.331 Approx polarizability: 73.940 -2.917 76.520 0.149 0.013 67.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000000384 0.000001043 2 1 -0.000000308 0.000000254 0.000003400 3 1 0.000000122 0.000000203 -0.000000595 4 7 -0.000185487 -0.000006906 0.010005292 5 1 -0.003602269 -0.000100904 -0.004895360 6 1 0.003785803 0.000105188 -0.005127159 7 6 0.000001983 0.000001970 0.000245695 8 1 0.000000341 0.000000043 0.000000124 9 1 0.000084738 0.000004075 -0.000116043 10 1 -0.000085010 -0.000003539 -0.000116398 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005292 RMS 0.002434641 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-up number 1 Basis read from rwf: (5D, 7F) 436 basis functions, 616 primitive gaussians, 520 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 102.0478168239 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 102.0436606499 Hartrees. One-electron integrals computed using PRISM. NBasis= 436 RedAO= T EigKep= 1.11D-05 NBF= 436 NBsUse= 434 1.00D-06 EigRej= 8.28D-07 NBFU= 434 Initial guess from the checkpoint file: "ma.h2s-opt-freq-b3lyp-d3-qzvppd.chk" B after Tr= -0.000000 0.000000 -0.000289 Rot= 1.000000 0.000037 -0.000113 -0.000000 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -495.361771471 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 434 NBasis= 436 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 434 NOA= 18 NOB= 18 NVA= 416 NVB= 416 **** Warning!!: The largest alpha MO coefficient is 0.46293495D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.27D-14 3.03D-09 XBig12= 4.27D+01 1.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.27D-14 3.03D-09 XBig12= 4.55D+00 6.88D-01. 30 vectors produced by pass 2 Test12= 2.27D-14 3.03D-09 XBig12= 1.23D-01 6.63D-02. 30 vectors produced by pass 3 Test12= 2.27D-14 3.03D-09 XBig12= 4.09D-04 4.25D-03. 30 vectors produced by pass 4 Test12= 2.27D-14 3.03D-09 XBig12= 1.16D-06 1.47D-04. 20 vectors produced by pass 5 Test12= 2.27D-14 3.03D-09 XBig12= 1.68D-09 6.82D-06. 4 vectors produced by pass 6 Test12= 2.27D-14 3.03D-09 XBig12= 1.82D-12 2.00D-07. 3 vectors produced by pass 7 Test12= 2.27D-14 3.03D-09 XBig12= 1.65D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 33 vectors. Isotropic polarizability for W= 0.000000 53.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.83208 -14.31899 -10.20177 -7.91460 -5.87747 Alpha occ. eigenvalues -- -5.87441 -5.86960 -0.89690 -0.71715 -0.67858 Alpha occ. eigenvalues -- -0.51285 -0.46359 -0.43177 -0.41159 -0.38712 Alpha occ. eigenvalues -- -0.34804 -0.26218 -0.24366 Alpha virt. eigenvalues -- -0.01356 0.01103 0.01251 0.03067 0.03130 Alpha virt. eigenvalues -- 0.04476 0.05574 0.06006 0.08124 0.08564 Alpha virt. eigenvalues -- 0.09859 0.09957 0.10669 0.11815 0.13129 Alpha virt. eigenvalues -- 0.14254 0.14758 0.14981 0.16170 0.17405 Alpha virt. eigenvalues -- 0.18794 0.19292 0.19663 0.20493 0.20920 Alpha virt. eigenvalues -- 0.21659 0.22706 0.24158 0.25725 0.25822 Alpha virt. eigenvalues -- 0.26400 0.26726 0.27593 0.28351 0.28725 Alpha virt. eigenvalues -- 0.29361 0.30006 0.30738 0.31103 0.31608 Alpha virt. eigenvalues -- 0.31958 0.33506 0.35091 0.35482 0.36135 Alpha virt. eigenvalues -- 0.37193 0.37264 0.37496 0.38733 0.39667 Alpha virt. eigenvalues -- 0.40396 0.41762 0.43683 0.45302 0.46082 Alpha virt. eigenvalues -- 0.47146 0.47215 0.49503 0.50123 0.50792 Alpha virt. eigenvalues -- 0.51876 0.53225 0.53831 0.56499 0.56910 Alpha virt. eigenvalues -- 0.59944 0.61736 0.62947 0.65539 0.68810 Alpha virt. eigenvalues -- 0.69443 0.69874 0.73504 0.77412 0.78031 Alpha virt. eigenvalues -- 0.80362 0.80968 0.82216 0.83633 0.83732 Alpha virt. eigenvalues -- 0.85169 0.85958 0.88695 0.90391 0.94595 Alpha virt. eigenvalues -- 0.95416 0.95999 0.98570 0.98866 1.00148 Alpha virt. eigenvalues -- 1.02865 1.05444 1.06019 1.06628 1.07961 Alpha virt. eigenvalues -- 1.09222 1.09723 1.10677 1.13117 1.14550 Alpha virt. eigenvalues -- 1.15438 1.16743 1.17046 1.18054 1.19531 Alpha virt. eigenvalues -- 1.20642 1.21975 1.22568 1.25391 1.26206 Alpha virt. eigenvalues -- 1.27908 1.31192 1.31437 1.32158 1.32378 Alpha virt. eigenvalues -- 1.35592 1.37286 1.43613 1.43787 1.44848 Alpha virt. eigenvalues -- 1.46705 1.50587 1.53192 1.56603 1.60802 Alpha virt. eigenvalues -- 1.69292 1.69452 1.77139 1.78467 1.84207 Alpha virt. eigenvalues -- 1.85191 1.89606 1.90915 1.93426 1.98707 Alpha virt. eigenvalues -- 2.00152 2.01364 2.02861 2.07457 2.10331 Alpha virt. eigenvalues -- 2.13796 2.14972 2.16422 2.19648 2.22447 Alpha virt. eigenvalues -- 2.23591 2.26409 2.27768 2.29699 2.30478 Alpha virt. eigenvalues -- 2.32244 2.33709 2.37236 2.38048 2.41720 Alpha virt. eigenvalues -- 2.42314 2.43398 2.47606 2.48429 2.49790 Alpha virt. eigenvalues -- 2.50310 2.54002 2.56037 2.56972 2.57662 Alpha virt. eigenvalues -- 2.62053 2.63043 2.64379 2.68033 2.69171 Alpha virt. eigenvalues -- 2.70539 2.71466 2.74634 2.80149 2.80401 Alpha virt. eigenvalues -- 2.80946 2.82351 2.82583 2.85053 2.88349 Alpha virt. eigenvalues -- 2.88544 2.90572 2.92118 2.92597 2.94399 Alpha virt. eigenvalues -- 2.94457 2.98434 3.00863 3.01510 3.05081 Alpha virt. eigenvalues -- 3.07231 3.08586 3.09635 3.13244 3.14288 Alpha virt. eigenvalues -- 3.14937 3.19251 3.19877 3.22311 3.25459 Alpha virt. eigenvalues -- 3.26011 3.28267 3.31351 3.31575 3.33875 Alpha virt. eigenvalues -- 3.35902 3.38901 3.39469 3.39978 3.45820 Alpha virt. eigenvalues -- 3.46807 3.51372 3.52257 3.52996 3.54107 Alpha virt. eigenvalues -- 3.58287 3.63372 3.69944 3.73566 3.77781 Alpha virt. eigenvalues -- 3.78830 3.79554 3.85481 3.87100 3.89521 Alpha virt. eigenvalues -- 3.96117 3.96666 3.99908 4.03624 4.07543 Alpha virt. eigenvalues -- 4.11753 4.14787 4.16933 4.28858 4.29224 Alpha virt. eigenvalues -- 4.31486 4.37354 4.39433 4.45996 4.53099 Alpha virt. eigenvalues -- 4.70332 5.03460 5.07576 5.16572 5.34670 Alpha virt. eigenvalues -- 5.39261 5.40971 5.48852 5.57360 5.71004 Alpha virt. eigenvalues -- 5.73091 5.80218 5.80645 5.81009 5.82291 Alpha virt. eigenvalues -- 5.82541 5.85158 5.88946 5.91157 5.93616 Alpha virt. eigenvalues -- 5.93722 5.96945 6.00472 6.06826 6.11254 Alpha virt. eigenvalues -- 6.15503 6.16375 6.19356 6.22217 6.23274 Alpha virt. eigenvalues -- 6.24939 6.30940 6.34676 6.34834 6.36597 Alpha virt. eigenvalues -- 6.44408 6.48433 6.49803 6.53102 6.54574 Alpha virt. eigenvalues -- 6.58450 6.59612 6.61071 6.66166 6.71606 Alpha virt. eigenvalues -- 6.72275 6.77385 6.83412 6.85521 6.86094 Alpha virt. eigenvalues -- 6.92019 6.94037 6.97670 7.06206 7.06911 Alpha virt. eigenvalues -- 7.11691 7.14385 7.16724 7.22718 7.24275 Alpha virt. eigenvalues -- 7.24952 7.32298 7.36829 7.37174 7.44669 Alpha virt. eigenvalues -- 7.45761 7.47666 7.48050 7.50771 7.56346 Alpha virt. eigenvalues -- 7.57900 7.59803 7.60406 7.64956 7.73953 Alpha virt. eigenvalues -- 7.75098 7.76925 7.77359 7.78828 7.85368 Alpha virt. eigenvalues -- 7.91678 7.92232 7.94389 7.96746 8.00821 Alpha virt. eigenvalues -- 8.01111 8.02004 8.03353 8.05059 8.06719 Alpha virt. eigenvalues -- 8.07196 8.09586 8.13924 8.16714 8.19907 Alpha virt. eigenvalues -- 8.20384 8.23230 8.23975 8.27781 8.30424 Alpha virt. eigenvalues -- 8.32206 8.34280 8.38231 8.41387 8.42934 Alpha virt. eigenvalues -- 8.45361 8.46130 8.50757 8.52089 8.54786 Alpha virt. eigenvalues -- 8.56046 8.59305 8.61304 8.67125 8.69972 Alpha virt. eigenvalues -- 8.70718 8.76671 8.82920 8.84061 8.85925 Alpha virt. eigenvalues -- 8.86728 8.88109 8.89540 8.89777 8.93203 Alpha virt. eigenvalues -- 8.95808 8.96906 9.01106 9.08593 9.09396 Alpha virt. eigenvalues -- 9.14664 9.16042 9.36608 9.40303 9.43731 Alpha virt. eigenvalues -- 9.53171 9.65836 9.70560 9.71767 9.76941 Alpha virt. eigenvalues -- 9.78767 9.88982 9.89787 9.93452 9.95947 Alpha virt. eigenvalues -- 10.03304 10.07488 10.24972 10.39653 10.40595 Alpha virt. eigenvalues -- 10.47853 10.56283 10.65518 10.70945 10.92139 Alpha virt. eigenvalues -- 11.27397 11.39615 11.65759 11.75996 11.80608 Alpha virt. eigenvalues -- 11.92031 12.02639 12.15308 13.31062 14.63432 Alpha virt. eigenvalues -- 15.15282 24.72508 28.74028 29.02040 29.10877 Alpha virt. eigenvalues -- 29.17017 38.27971 84.14571 148.08788 197.59706 Alpha virt. eigenvalues -- 451.16191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.603826 0.316378 0.353866 -0.005048 -0.000629 -0.000506 2 H 0.316378 0.493366 -0.008796 0.058134 -0.005480 -0.005673 3 H 0.353866 -0.008796 0.593929 0.006060 -0.000174 -0.000168 4 N -0.005048 0.058134 0.006060 6.651918 0.298673 0.301611 5 H -0.000629 -0.005480 -0.000174 0.298673 0.579960 0.006052 6 H -0.000506 -0.005673 -0.000168 0.301611 0.006052 0.573967 7 C 0.003511 -0.012498 -0.001021 0.271763 -0.042387 -0.040722 8 H 0.000280 0.001997 0.000023 -0.054415 0.002668 0.002635 9 H 0.001045 -0.000175 0.000073 -0.054165 -0.014037 -0.001184 10 H 0.001033 -0.000159 0.000073 -0.054313 -0.001299 -0.013918 7 8 9 10 1 S 0.003511 0.000280 0.001045 0.001033 2 H -0.012498 0.001997 -0.000175 -0.000159 3 H -0.001021 0.000023 0.000073 0.000073 4 N 0.271763 -0.054415 -0.054165 -0.054313 5 H -0.042387 0.002668 -0.014037 -0.001299 6 H -0.040722 0.002635 -0.001184 -0.013918 7 C 4.611063 0.395907 0.415838 0.416073 8 H 0.395907 0.646769 -0.017175 -0.017026 9 H 0.415838 -0.017175 0.633455 -0.013611 10 H 0.416073 -0.017026 -0.013611 0.633518 Mulliken charges: 1 1 S -0.273757 2 H 0.162907 3 H 0.056135 4 N -0.420219 5 H 0.176652 6 H 0.177906 7 C -0.017527 8 H 0.038336 9 H 0.049937 10 H 0.049630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.054715 4 N -0.065661 7 C 0.120376 APT charges: 1 1 S -0.270246 2 H 0.275505 3 H 0.036168 4 N -0.504838 5 H 0.124075 6 H 0.122413 7 C 0.297755 8 H -0.065659 9 H -0.007749 10 H -0.007424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.041426 4 N -0.258349 7 C 0.216923 Electronic spatial extent (au): = 547.5067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5572 Y= -1.6424 Z= -0.0036 Tot= 3.0391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4000 YY= -26.1107 ZZ= -29.5775 XY= 0.2507 XZ= -0.0148 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2961 YY= 1.5854 ZZ= -1.8815 XY= 0.2507 XZ= -0.0148 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.4147 YYY= 5.8228 ZZZ= 0.0091 XYY= 2.8534 XXY= -5.7373 XXZ= -0.0357 XZZ= 6.7175 YZZ= -5.4239 YYZ= 0.0088 XYZ= 0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -243.0358 YYYY= -421.3191 ZZZZ= -51.2099 XXXY= 115.8767 XXXZ= -0.0387 YYYX= 113.5317 YYYZ= -0.0228 ZZZX= 0.0307 ZZZY= -0.0077 XXYY= -118.6699 XXZZ= -48.0466 YYZZ= -88.5681 XXYZ= 0.0251 YYXZ= 0.0238 ZZXY= 41.4404 N-N= 1.020436606499D+02 E-N=-1.377089520736D+03 KE= 4.941820194732D+02 Exact polarizability: 54.039 -5.365 58.990 -0.104 -0.008 48.331 Approx polarizability: 73.940 -2.917 76.520 -0.149 -0.013 67.522 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000000384 -0.000001043 2 1 -0.000000308 0.000000254 -0.000003400 3 1 0.000000122 0.000000203 0.000000595 4 7 -0.000185487 -0.000006906 -0.010005292 5 1 0.003785803 0.000105188 0.005127159 6 1 -0.003602269 -0.000100904 0.004895360 7 6 0.000001983 0.000001970 -0.000245695 8 1 0.000000341 0.000000042 -0.000000124 9 1 -0.000085010 -0.000003539 0.000116398 10 1 0.000084738 0.000004075 0.000116043 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005292 RMS 0.002434641 NDeriv= 24 NFrqRd= 0 NDerD0= 0 MskFDP= 0 MskDFD= 0 MskDF0= 0 Re-enter D2Numr: normal mode 24 step-down number 1 Max difference between Dipole analytic and numerical normal mode 1st derivatives: I= 2 ID= 20 Difference= 1.7638400088D-04 Max difference between Dipole analytic and numerical normal mode 2nd derivatives: I= 1 ID= 22 Difference= 8.8044687530D-03 Recovering previously computed normal modes. Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 45.8286 45.8473 66.0945 Red. masses -- 1.0784 3.0858 1.0648 Frc consts -- 0.0013 0.0038 0.0027 IR Inten -- 12.6689 1.7689 0.5057 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.03 0.04 -0.14 -0.00 0.00 -0.00 0.03 2 1 -0.00 -0.00 -0.07 0.20 0.10 -0.00 0.00 0.00 -0.18 3 1 0.00 -0.00 0.96 -0.21 0.00 0.00 -0.00 0.00 -0.23 4 7 -0.00 -0.00 -0.05 0.12 0.03 -0.00 0.00 0.00 -0.05 5 1 -0.02 0.08 -0.03 0.12 -0.13 0.00 -0.23 0.19 0.12 6 1 0.02 -0.08 -0.03 0.12 -0.13 -0.00 0.23 -0.19 0.12 7 6 0.00 -0.00 0.04 -0.20 0.27 0.00 -0.00 0.00 -0.01 8 1 0.00 -0.00 0.18 -0.47 0.12 0.00 -0.00 0.00 0.48 9 1 -0.05 0.10 0.00 -0.20 0.44 -0.00 -0.32 0.27 -0.25 10 1 0.05 -0.10 0.00 -0.19 0.44 0.00 0.32 -0.27 -0.25 4 5 6 A' A' A" Frequencies -- 141.6591 295.4042 304.0142 Red. masses -- 4.0495 1.0719 1.0206 Frc consts -- 0.0479 0.0551 0.0556 IR Inten -- 15.8568 13.4310 12.0799 Atom AN X Y Z X Y Z X Y Z 1 16 -0.14 0.12 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 2 1 -0.08 0.26 0.00 -0.36 -0.52 0.00 0.00 0.00 0.39 3 1 -0.28 0.19 0.00 0.66 -0.37 -0.00 -0.00 0.00 -0.01 4 7 0.31 -0.24 0.00 0.04 0.00 0.00 -0.00 0.00 0.03 5 1 0.31 -0.39 -0.00 0.04 -0.00 0.00 0.38 -0.28 -0.24 6 1 0.31 -0.39 0.00 0.04 -0.00 -0.00 -0.38 0.28 -0.24 7 6 0.02 -0.02 0.00 -0.01 0.04 0.00 0.00 -0.00 0.00 8 1 -0.22 -0.16 -0.00 -0.06 0.01 0.00 0.00 -0.00 0.27 9 1 0.03 0.14 -0.00 -0.01 0.08 -0.00 -0.23 0.13 -0.17 10 1 0.03 0.14 0.00 -0.01 0.08 0.00 0.23 -0.13 -0.17 7 8 9 A" A' A" Frequencies -- 515.5817 850.0377 982.6809 Red. masses -- 1.0532 1.2335 1.0478 Frc consts -- 0.1650 0.5251 0.5962 IR Inten -- 16.1942 133.3509 0.3061 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 0.00 0.00 0.91 0.00 -0.01 -0.00 0.00 0.00 0.03 3 1 -0.00 0.00 -0.01 -0.05 0.03 0.00 -0.00 0.00 0.00 4 7 0.00 0.00 -0.06 0.01 -0.13 -0.00 0.00 0.00 0.01 5 1 -0.21 0.16 0.10 -0.19 0.61 0.10 0.17 0.43 -0.13 6 1 0.21 -0.16 0.10 -0.19 0.61 -0.10 -0.17 -0.43 -0.13 7 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 -0.00 0.06 8 1 0.00 0.00 0.00 -0.23 -0.13 0.00 -0.00 -0.00 -0.26 9 1 0.06 0.02 0.04 0.01 0.18 -0.02 -0.30 -0.34 -0.15 10 1 -0.06 -0.02 0.04 0.01 0.18 0.02 0.30 0.34 -0.15 10 11 12 A' A' A' Frequencies -- 1048.6842 1173.0550 1240.7321 Red. masses -- 3.7413 1.3746 1.0358 Frc consts -- 2.4242 1.1145 0.9395 IR Inten -- 11.2944 4.3435 11.3681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 2 1 0.00 0.02 0.00 0.02 0.01 -0.00 0.40 0.66 -0.00 3 1 0.01 -0.01 0.00 0.02 -0.01 -0.00 0.55 -0.31 -0.00 4 7 -0.20 -0.24 0.00 0.09 -0.05 0.00 -0.00 -0.00 0.00 5 1 -0.17 -0.40 -0.02 -0.06 0.20 0.08 -0.01 0.02 0.00 6 1 -0.17 -0.40 0.02 -0.06 0.20 -0.08 -0.01 0.02 -0.00 7 6 0.19 0.31 0.00 -0.13 0.06 -0.00 0.00 -0.01 -0.00 8 1 0.40 0.40 -0.00 0.51 0.42 0.00 -0.01 -0.02 0.00 9 1 0.18 0.06 0.00 -0.04 -0.46 0.08 -0.00 0.01 -0.00 10 1 0.18 0.06 -0.00 -0.04 -0.46 -0.08 -0.00 0.01 0.00 13 14 15 A" A' A' Frequencies -- 1341.7046 1463.9041 1501.2288 Red. masses -- 1.3512 1.1582 1.0492 Frc consts -- 1.4331 1.4624 1.3932 IR Inten -- 0.0158 3.2211 3.7107 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 3 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 7 0.00 0.00 -0.10 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 5 1 -0.26 -0.46 0.10 0.02 0.02 -0.02 -0.00 0.01 0.01 6 1 0.26 0.46 0.10 0.02 0.02 0.02 -0.00 0.01 -0.01 7 6 -0.00 -0.00 0.14 -0.08 -0.08 0.00 0.03 -0.05 -0.00 8 1 -0.00 -0.00 -0.32 0.42 0.22 0.00 0.44 0.22 0.00 9 1 -0.31 -0.20 -0.08 0.34 0.43 0.27 -0.44 0.26 -0.34 10 1 0.31 0.20 -0.08 0.34 0.43 -0.27 -0.44 0.26 0.34 16 17 18 A" A' A' Frequencies -- 1518.3409 1660.2702 2444.1335 Red. masses -- 1.0324 1.0825 1.0398 Frc consts -- 1.4023 1.7581 3.6599 IR Inten -- 7.4522 22.1102 561.3410 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 2 1 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.84 -0.54 -0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.03 0.00 4 7 -0.00 -0.00 -0.02 -0.06 -0.04 0.00 0.00 -0.00 -0.00 5 1 -0.04 -0.07 0.01 0.53 0.21 -0.41 0.01 -0.01 0.00 6 1 0.04 0.07 0.01 0.53 0.21 0.41 0.01 -0.01 -0.00 7 6 0.00 0.00 -0.04 -0.01 0.02 -0.00 0.00 0.00 -0.00 8 1 -0.00 -0.00 0.68 0.01 0.04 0.00 -0.02 0.00 0.00 9 1 0.06 -0.50 0.05 -0.03 -0.05 -0.01 0.00 -0.01 -0.01 10 1 -0.06 0.50 0.05 -0.03 -0.05 0.01 0.00 -0.01 0.01 19 20 21 A' A' A' Frequencies -- 2692.6701 2989.2090 3064.0497 Red. masses -- 1.0380 1.0506 1.0837 Frc consts -- 4.4341 5.5310 5.9943 IR Inten -- 0.7718 69.6913 23.4632 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 1 -0.03 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 3 1 0.48 0.88 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 6 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 7 6 -0.00 0.00 -0.00 0.01 -0.06 0.00 0.08 -0.03 -0.00 8 1 0.00 -0.00 -0.00 -0.47 0.79 -0.00 -0.18 0.31 -0.00 9 1 -0.00 0.00 0.00 0.17 -0.02 -0.22 -0.37 0.02 0.54 10 1 -0.00 0.00 -0.00 0.17 -0.02 0.22 -0.37 0.02 -0.54 22 23 24 A" A' A" Frequencies -- 3096.5710 3503.5458 3580.7294 Red. masses -- 1.1037 1.0489 1.0942 Frc consts -- 6.2353 7.5859 8.2657 IR Inten -- 18.7964 0.4059 5.3396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 7 0.00 0.00 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.08 5 1 -0.01 0.01 -0.01 0.39 0.03 0.59 0.42 0.01 0.57 6 1 0.01 -0.01 -0.01 0.39 0.03 -0.59 -0.42 -0.01 0.57 7 6 -0.00 -0.00 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 9 1 -0.42 0.03 0.56 0.01 -0.00 -0.01 -0.01 -0.00 0.01 10 1 0.42 -0.03 0.56 0.01 -0.00 0.01 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 65.02992 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 84.92830 760.97618 825.26166 X -0.58516 0.81092 0.00000 Y 0.81092 0.58516 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.01985 0.11382 0.10495 Rotational constants (GHZ): 21.25017 2.37161 2.18687 Zero-point vibrational energy 212731.8 (Joules/Mol) 50.84412 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.94 65.96 95.10 203.82 425.02 (Kelvin) 437.41 741.81 1223.01 1413.86 1508.82 1687.76 1785.14 1930.41 2106.23 2159.93 2184.55 2388.76 3516.56 3874.15 4300.81 4408.48 4455.27 5040.82 5151.87 Zero-point correction= 0.081025 (Hartree/Particle) Thermal correction to Energy= 0.088254 Thermal correction to Enthalpy= 0.089198 Thermal correction to Gibbs Free Energy= 0.048862 Sum of electronic and zero-point Energies= -495.280833 Sum of electronic and thermal Energies= -495.273604 Sum of electronic and thermal Enthalpies= -495.272660 Sum of electronic and thermal Free Energies= -495.312997 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.380 20.468 84.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.435 Rotational 0.889 2.981 25.481 Vibrational 53.603 14.507 20.978 Vibration 1 0.595 1.979 4.990 Vibration 2 0.595 1.979 4.989 Vibration 3 0.597 1.970 4.266 Vibration 4 0.615 1.912 2.781 Vibration 5 0.690 1.682 1.443 Vibration 6 0.695 1.666 1.395 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.335149D-22 -22.474763 -51.750054 Total V=0 0.622638D+15 14.794235 34.064986 Vib (Bot) 0.196680D-34 -34.706240 -79.914070 Vib (Bot) 1 0.451253D+01 0.654420 1.506858 Vib (Bot) 2 0.451068D+01 0.654242 1.506448 Vib (Bot) 3 0.312203D+01 0.494437 1.138483 Vib (Bot) 4 0.143474D+01 0.156773 0.360984 Vib (Bot) 5 0.645440D+00 -0.190144 -0.437824 Vib (Bot) 6 0.624131D+00 -0.204724 -0.471395 Vib (Bot) 7 0.314337D+00 -0.502604 -1.157289 Vib (V=0) 0.365391D+03 2.562758 5.900969 Vib (V=0) 1 0.504015D+01 0.702443 1.617436 Vib (V=0) 2 0.503831D+01 0.702285 1.617070 Vib (V=0) 3 0.366181D+01 0.563696 1.297959 Vib (V=0) 4 0.201937D+01 0.305215 0.702784 Vib (V=0) 5 0.131645D+01 0.119405 0.274939 Vib (V=0) 6 0.129971D+01 0.113847 0.262143 Vib (V=0) 7 0.109060D+01 0.037665 0.086728 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206122D+08 7.314124 16.841392 Rotational 0.826710D+05 4.917353 11.322624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 0.000000000 0.000000183 2 1 -0.000000034 -0.000000000 -0.000000169 3 1 0.000000289 0.000000000 -0.000000013 4 7 0.000000169 -0.000000000 0.000000380 5 1 -0.000000036 -0.000000006 -0.000000178 6 1 -0.000000036 0.000000006 -0.000000178 7 6 0.000000127 -0.000000000 -0.000000080 8 1 -0.000000082 -0.000000000 0.000000254 9 1 -0.000000048 0.000000078 -0.000000099 10 1 -0.000000048 -0.000000078 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000380 RMS 0.000000142 ********************************************************************** Second-order Perturbative Anharmonic Analysis ********************************************************************** ================================================== Reference System ================================================== NOTE: The system is set in Eckart orientation for the anharmonic treatment. Atom X Y Z ---------------------------------------------------------------- S -1.7183851594623 -0.0883810323781 0.0000000000000 H -0.4538193046670 0.4137865119109 -0.0000000000000 H -2.2825026185751 1.1279762996690 -0.0000000000000 N 1.6119914978915 0.7216795980364 -0.0000000000000 H 1.9508256942039 1.2156261952707 0.8147155383163 H 1.9508256942039 1.2156261952707 -0.8147155383163 C 2.0576051468605 -0.6747492061621 -0.0000000000000 H 3.1442787086034 -0.8065164250964 0.0000000000000 H 1.6535135322454 -1.1779298461640 0.8775890144531 H 1.6535135322454 -1.1779298461640 -0.8775890144531 ---------------------------------------------------------------- ================================================== Analysis of the Rotor Symmetry ================================================== Framework Group : CS Rotor Type : Asymmetric Top Asymm. param. : Kappa = -0.980618 Inertia moments : X= 84.92830 , Y= 760.97618 , Z= 825.26166 Representation : IIIr Representation, Ix < Iy < Iz Axes Definition for the Symmetric-Top Representation ---------------------------------------------------- Axis Z automatically chosen to be collinear with X from Eckart orient. NOTE: In Vibro-rotational analysis, this will be referred to as the spectroscopic orientation. ================================================== Data Source Definition ================================================== Main data sources ----------------- Harmonic data taken from: current calculation Anharmonic data taken from: current calculation ================================================== Input Data Extraction and Preparation ================================================== Data for Harmonic Potential Energy Surface ------------------------------------------ Definition of the model system: Active modes -------------------------------------------- The 24 Active Modes are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Data for Anharmonic Potential Energy Surface -------------------------------------------- WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 20,l= 20 - Fjjii = 0.32532079 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 9,j= 9,k= 11,l= 11 - Fjjii is NULL while Fiijj = -0.24092707 WARNING: Unreliable QUARTIC force constant i= 8,j= 8,k= 9,l= 9 - Fjjii is NULL while Fiijj = 0.22748185 WARNING: Unreliable QUARTIC force constant i= 7,j= 7,k= 21,l= 21 - Fjjii is NULL while Fiijj = 0.20872870 WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 24,l= 24 - Fjjii = 1.90057781 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 6,j= 6,k= 13,l= 13 - Fjjii is NULL while Fiijj = -0.37690591 WARNING: Unreliable QUARTIC force constant i= 4,j= 4,k= 19,l= 19 - Fjjii = -0.05280998 while Fiijj is NULL WARNING: Unreliable CUBIC force constant i= 4,j= 3,k= 11 - Fjik is NULL while Fijk = -0.11715740 WARNING: Unreliable CUBIC force constant i= 4,j= 17,k= 18 - Fjik = -0.09592311 while Fijk is NULL WARNING: Unreliable QUARTIC force constant i= 2,j= 2,k= 4,l= 4 - Fjjii is NULL while Fiijj = 0.05618133 WARNING: Unreliable QUARTIC force constant i= 17,j= 17,k= 4,l= 4 - Fjjii is NULL while Fiijj = 0.03792232 WARNING: Unreliable QUARTIC force constant i= 1,j= 1,k= 4,l= 4 - Fjjii = 0.02975309 while Fiijj is NULL WARNING: Unreliable QUARTIC force constant i= 16,j= 16,k= 4,l= 4 - Fjjii = 0.02243338 while Fiijj is NULL Data for Electric Dipole ------------------------ Property available. ================================================== Vibro-Rotational Analysis Based on Symmetry ================================================== Representation A' ------------------ X Translation Y Translation Z Rotation 15 Vibrations with frequencies: 3503.55 3064.05 2989.21 2692.67 2444.13 1660.27 1501.23 1463.90 1240.73 1173.06 1048.68 850.04 295.40 141.66 45.85 Representation A" ------------------ Z Translation X Rotation Y Rotation 9 Vibrations with frequencies: 3580.73 3096.57 1518.34 1341.70 982.68 515.58 304.01 66.09 45.83 Input/Output information ------------------------ Normal modes will be PRINTED in DESCENDING order (imag. freq. first) and sorted by irreducible representation The connection between this new numbering (A) and the one used before (H) is reported in the present equivalency table: ----+------+------+------+------+------+------+------+------+------+ (H) | 1| 2| 3| 4| 5| 6| 7| 8| 9| (A) | 24| 15| 23| 14| 13| 22| 21| 12| 20| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+------+------+------+ (H) | 10| 11| 12| 13| 14| 15| 16| 17| 18| (A) | 11| 10| 9| 19| 8| 7| 18| 6| 5| ----+------+------+------+------+------+------+------+------+------+ ----+------+------+------+------+------+------+ (H) | 19| 20| 21| 22| 23| 24| (A) | 4| 3| 2| 17| 1| 16| ----+------+------+------+------+------+------+ Normal modes will be READ in ASCENDING order (imag. freq. first) TIP: To use the same numbering as in the whole output, use the option "Print=NMOrder=AscNoIrrep" in the "ReadAnharm section" TIP: To use the same numbering for reading and printing, use the option "DataSrc=NMOrder=Print" in the "ReadAnharm section" Analysis of symmetry-allowed terms ---------------------------------- Possible Symmetry allowed Coriolis couplings: 900 435 Third derivatives : 2600 1355 Fourth derivatives: total 17550 8955 (ii|jj) 300 300 (ii|jk) 6624 3384 ================================================== Coriolis Couplings ================================================== Coriolis Couplings along the X axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.230513D-01 0.000000D+00 -0.417881D-02 0.000000D+00 0.000000D+00 17 -0.913622D-02 0.317091D-01 0.237941D-01 0.000000D+00 0.574111D-02 18 0.107362D+00 0.227930D+00 0.212810D-01 0.309311D-02 -0.136871D-01 19 -0.590593D+00 -0.434628D+00 -0.202370D+00 0.139064D-02 0.000000D+00 20 -0.542685D+00 0.548929D+00 0.261372D+00 0.000000D+00 0.972756D-02 21 0.186587D+00 -0.776488D-01 -0.320454D-01 -0.176212D-01 0.326813D+00 22 -0.343557D+00 0.219681D+00 0.691643D-01 -0.130174D-01 0.139922D+00 23 0.184726D+00 0.262676D+00 0.603665D-01 -0.220293D+00 -0.871884D-01 24 -0.171577D-01 0.498712D-02 -0.131849D-01 0.845428D+00 0.333217D-02 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.917924D+00 -0.166133D-01 -0.745748D-01 -0.139144D-01 0.284557D-01 17 0.828865D-01 -0.419218D+00 -0.791886D+00 -0.329186D-02 0.180799D+00 18 -0.192922D-01 0.144302D+00 -0.521141D+00 0.171518D-01 -0.414534D+00 19 0.157589D+00 -0.326721D+00 0.172407D+00 0.220275D-02 -0.137999D+00 20 0.156283D+00 0.367243D+00 -0.110860D+00 0.175794D-01 -0.111816D+00 21 0.902471D-01 -0.227325D-01 0.294122D-01 0.638576D+00 -0.180551D-01 22 -0.155190D+00 -0.120021D+00 -0.462261D-02 0.265363D+00 0.231453D+00 23 0.151460D+00 -0.251860D+00 0.338825D-01 -0.216915D+00 0.402113D+00 24 0.375942D-01 -0.878022D-01 0.253943D-01 0.210187D+00 0.402277D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.352745D-01 0.202913D+00 0.952341D-02 0.448736D-01 -0.551223D-01 17 0.898551D-01 0.549633D-01 -0.229171D-01 -0.564608D-01 0.733143D-01 18 -0.166291D+00 -0.138242D+00 0.361247D-01 0.105788D+00 -0.129866D+00 19 0.304461D+00 -0.269003D+00 0.204641D-02 -0.337207D-01 0.427095D-01 20 0.631002D-01 -0.842405D-01 0.123114D-01 -0.260313D-01 0.304720D-01 21 0.941455D-01 -0.973687D-01 0.528458D+00 -0.148207D-01 0.798669D-01 22 0.882117D-01 0.241707D+00 0.251909D+00 0.130681D-01 0.836317D-02 23 0.118469D+00 0.670029D-01 -0.316354D-01 -0.138587D+00 -0.171030D+00 24 0.252102D+00 0.215199D-01 0.312637D+00 -0.959762D-01 0.150852D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Y axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 -0.804475D-02 0.000000D+00 0.517010D-02 0.000000D+00 0.946116D-02 17 -0.755319D-02 -0.344962D-01 0.247959D-01 0.000000D+00 0.405287D-02 18 0.104362D-01 0.744570D+00 -0.429474D+00 0.114079D-02 0.923451D-02 19 -0.157081D+00 0.231353D+00 -0.300374D+00 0.000000D+00 -0.329189D-02 20 -0.220251D+00 -0.100540D+00 0.281831D+00 0.118097D-02 -0.275199D-01 21 -0.348602D+00 0.255097D-01 0.231208D-02 0.167204D-01 -0.823772D+00 22 0.631772D+00 -0.223311D+00 -0.392735D+00 0.390008D-02 -0.352375D+00 23 -0.384877D+00 -0.363937D+00 -0.638456D+00 -0.112137D+00 0.198761D+00 24 -0.884316D-01 -0.886370D-01 -0.175553D+00 0.401815D+00 0.607545D-01 6 7 8 9 10 6 0.000000D+00 7 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.333119D+00 0.431628D-01 -0.180592D-02 -0.238613D-01 -0.282599D+00 17 0.251485D-01 0.729330D+00 -0.365311D-01 -0.201007D-01 0.483502D+00 18 -0.393150D-01 -0.267723D+00 -0.203835D+00 0.710774D-02 -0.372744D-01 19 0.155603D+00 -0.943101D-01 0.330329D-01 -0.867453D-02 0.334401D+00 20 0.237799D+00 0.234095D+00 0.222019D-01 -0.521727D-02 0.887785D-01 21 0.168092D+00 -0.245654D-01 0.209759D-01 0.268533D+00 0.351502D-01 22 -0.263767D+00 0.242876D-01 -0.212036D+00 0.108030D+00 0.307287D-01 23 0.213124D+00 -0.137726D-01 -0.279823D+00 0.835425D-01 0.147104D+00 24 0.793497D-01 -0.437835D-01 -0.681467D-01 -0.557002D+00 0.569529D-01 11 12 13 14 15 11 0.000000D+00 12 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 0.855683D-01 0.752540D+00 -0.348259D-02 0.718137D-01 -0.784410D-01 17 0.104836D+00 0.129094D+00 -0.286372D-01 -0.670683D-01 0.862653D-01 18 -0.745822D-02 0.614596D-01 -0.253643D-01 -0.653811D-01 0.859382D-01 19 0.119118D+00 -0.225963D+00 0.612172D-01 0.147347D+00 -0.191745D+00 20 0.764870D-01 -0.245902D+00 0.103073D-01 -0.251226D-01 0.197803D-01 21 0.203224D-01 -0.136171D+00 0.167356D+00 -0.172309D+00 0.374934D-01 22 0.546482D-01 0.256717D+00 0.810548D-01 -0.576241D-01 0.197989D-01 23 0.331944D-01 -0.936703D-01 0.198415D+00 0.624783D-01 -0.149763D+00 24 0.703625D-01 -0.663747D-01 -0.577052D+00 0.195012D+00 -0.282007D+00 16 17 18 19 20 16 0.000000D+00 17 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 22 23 24 21 0.000000D+00 22 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Coriolis Couplings along the Z axis ----------------------------------- 1 2 3 4 5 1 0.000000D+00 2 -0.303350D-02 0.000000D+00 3 -0.513916D-02 0.324877D-01 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 -0.584202D-02 0.899547D-02 -0.101054D-01 -0.121463D-01 0.000000D+00 6 0.152158D+00 0.399534D-01 0.506632D-01 0.143694D-02 0.423970D-02 7 -0.197066D-01 0.373164D+00 -0.360351D+00 -0.392341D-02 0.144378D-01 8 0.349163D-01 -0.546057D+00 0.319349D+00 0.000000D+00 0.115641D-02 9 0.153893D-01 -0.191527D-02 -0.109105D-01 -0.650796D+00 0.757086D+00 10 0.169555D+00 0.105181D+00 0.705111D+00 -0.172479D-01 0.107992D-01 11 -0.681184D-01 0.517400D-01 0.144004D+00 -0.899606D-02 0.261156D-02 12 -0.519081D+00 -0.305636D-02 0.288703D+00 -0.492363D-01 0.000000D+00 13 0.158502D-02 -0.595351D-02 -0.730410D-01 -0.732156D+00 -0.617122D+00 14 -0.584402D-01 -0.932478D-02 -0.156199D+00 0.732575D-01 0.836688D-01 15 0.661544D-01 0.153639D-01 0.192274D+00 -0.157715D+00 -0.170397D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 7 8 9 10 6 0.000000D+00 7 0.436408D-01 0.000000D+00 8 0.348688D-01 0.579246D+00 0.000000D+00 9 0.224543D-01 0.608888D-02 0.245919D-01 0.000000D+00 10 0.287569D+00 -0.362647D+00 -0.295909D+00 -0.216574D-02 0.000000D+00 11 -0.160211D+00 -0.532653D-01 -0.744827D-01 0.290224D-01 -0.334652D+00 12 -0.729458D+00 -0.137600D+00 -0.147366D+00 -0.351775D-02 0.140346D+00 13 -0.109859D-02 0.344369D-01 0.238840D-01 0.112141D-01 -0.249111D-01 14 -0.881615D-01 0.691310D-01 0.730144D-01 0.213626D-01 -0.544580D-01 15 0.994287D-01 -0.879092D-01 -0.965718D-01 0.169885D-01 0.664924D-01 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 12 13 14 15 11 0.000000D+00 12 -0.220321D-01 0.000000D+00 13 0.181502D+00 -0.338916D-01 0.000000D+00 14 0.522928D+00 -0.112396D+00 -0.162894D+00 0.000000D+00 15 -0.661450D+00 0.134535D+00 -0.108133D+00 -0.270825D+00 0.000000D+00 16 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 17 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 18 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 19 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 20 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 21 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 22 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 23 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 24 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 16 17 18 19 20 16 0.000000D+00 17 0.399292D-02 0.000000D+00 18 -0.489898D-01 0.397018D+00 0.000000D+00 19 0.312210D+00 -0.164658D+00 0.285719D+00 0.000000D+00 20 0.340895D+00 0.278956D+00 -0.344709D+00 -0.201255D-01 0.000000D+00 21 0.133356D+00 -0.203724D-01 0.143120D-01 0.232261D+00 0.257623D+00 22 -0.235879D+00 -0.886526D-01 -0.135535D+00 -0.280235D+00 -0.645404D+00 23 0.150234D+00 -0.187825D+00 -0.327692D+00 0.509050D+00 -0.108931D+00 24 0.584644D-01 -0.788044D-01 -0.445772D-01 0.122439D+00 -0.463215D-01 21 22 23 24 21 0.000000D+00 22 0.205011D-01 0.000000D+00 23 0.354797D-01 -0.232630D-01 0.000000D+00 24 -0.105026D-01 0.885146D-02 -0.631086D-01 0.000000D+00 129 Coriolis couplings larger than .100D-02 along the X axis 131 Coriolis couplings larger than .100D-02 along the Y axis 136 Coriolis couplings larger than .100D-02 along the Z axis ================================================== Printing Energy derivatives and Coriolis Couplings ================================================== ........................................................ : Reference Energy (a.u.): -0.495362D+03 : : (cm-1): -0.225703D-02 : :......................................................: ........................................................ : CORIOLIS COUPLINGS : :......................................................: Ax I J Zeta(I,J) x 16 1 -0.02305 x 16 3 -0.00418 x 16 6 -0.91792 x 16 7 -0.01661 x 16 8 -0.07457 x 16 9 -0.01391 x 16 10 0.02846 x 16 11 0.03527 x 16 12 0.20291 x 16 13 0.00952 x 16 14 0.04487 x 16 15 -0.05512 x 17 1 -0.00914 x 17 2 0.03171 x 17 3 0.02379 x 17 5 0.00574 x 17 6 0.08289 x 17 7 -0.41922 x 17 8 -0.79189 x 17 9 -0.00329 x 17 10 0.18080 x 17 11 0.08986 x 17 12 0.05496 x 17 13 -0.02292 x 17 14 -0.05646 x 17 15 0.07331 x 18 1 0.10736 x 18 2 0.22793 x 18 3 0.02128 x 18 4 0.00309 x 18 5 -0.01369 x 18 6 -0.01929 x 18 7 0.14430 x 18 8 -0.52114 x 18 9 0.01715 x 18 10 -0.41453 x 18 11 -0.16629 x 18 12 -0.13824 x 18 13 0.03612 x 18 14 0.10579 x 18 15 -0.12987 x 19 1 -0.59059 x 19 2 -0.43463 x 19 3 -0.20237 x 19 4 0.00139 x 19 6 0.15759 x 19 7 -0.32672 x 19 8 0.17241 x 19 9 0.00220 x 19 10 -0.13800 x 19 11 0.30446 x 19 12 -0.26900 x 19 13 0.00205 x 19 14 -0.03372 x 19 15 0.04271 x 20 1 -0.54269 x 20 2 0.54893 x 20 3 0.26137 x 20 5 0.00973 x 20 6 0.15628 x 20 7 0.36724 x 20 8 -0.11086 x 20 9 0.01758 x 20 10 -0.11182 x 20 11 0.06310 x 20 12 -0.08424 x 20 13 0.01231 x 20 14 -0.02603 x 20 15 0.03047 x 21 1 0.18659 x 21 2 -0.07765 x 21 3 -0.03205 x 21 4 -0.01762 x 21 5 0.32681 x 21 6 0.09025 x 21 7 -0.02273 x 21 8 0.02941 x 21 9 0.63858 x 21 10 -0.01806 x 21 11 0.09415 x 21 12 -0.09737 x 21 13 0.52846 x 21 14 -0.01482 x 21 15 0.07987 x 22 1 -0.34356 x 22 2 0.21968 x 22 3 0.06916 x 22 4 -0.01302 x 22 5 0.13992 x 22 6 -0.15519 x 22 7 -0.12002 x 22 8 -0.00462 x 22 9 0.26536 x 22 10 0.23145 x 22 11 0.08821 x 22 12 0.24171 x 22 13 0.25191 x 22 14 0.01307 x 22 15 0.00836 x 23 1 0.18473 x 23 2 0.26268 x 23 3 0.06037 x 23 4 -0.22029 x 23 5 -0.08719 x 23 6 0.15146 x 23 7 -0.25186 x 23 8 0.03388 x 23 9 -0.21691 x 23 10 0.40211 x 23 11 0.11847 x 23 12 0.06700 x 23 13 -0.03164 x 23 14 -0.13859 x 23 15 -0.17103 x 24 1 -0.01716 x 24 2 0.00499 x 24 3 -0.01318 x 24 4 0.84543 x 24 5 0.00333 x 24 6 0.03759 x 24 7 -0.08780 x 24 8 0.02539 x 24 9 0.21019 x 24 10 0.04023 x 24 11 0.25210 x 24 12 0.02152 x 24 13 0.31264 x 24 14 -0.09598 x 24 15 0.15085 y 16 1 -0.00804 y 16 3 0.00517 y 16 5 0.00946 y 16 6 0.33312 y 16 7 0.04316 y 16 8 -0.00181 y 16 9 -0.02386 y 16 10 -0.28260 y 16 11 0.08557 y 16 12 0.75254 y 16 13 -0.00348 y 16 14 0.07181 y 16 15 -0.07844 y 17 1 -0.00755 y 17 2 -0.03450 y 17 3 0.02480 y 17 5 0.00405 y 17 6 0.02515 y 17 7 0.72933 y 17 8 -0.03653 y 17 9 -0.02010 y 17 10 0.48350 y 17 11 0.10484 y 17 12 0.12909 y 17 13 -0.02864 y 17 14 -0.06707 y 17 15 0.08627 y 18 1 0.01044 y 18 2 0.74457 y 18 3 -0.42947 y 18 4 0.00114 y 18 5 0.00923 y 18 6 -0.03931 y 18 7 -0.26772 y 18 8 -0.20383 y 18 9 0.00711 y 18 10 -0.03727 y 18 11 -0.00746 y 18 12 0.06146 y 18 13 -0.02536 y 18 14 -0.06538 y 18 15 0.08594 y 19 1 -0.15708 y 19 2 0.23135 y 19 3 -0.30037 y 19 5 -0.00329 y 19 6 0.15560 y 19 7 -0.09431 y 19 8 0.03303 y 19 9 -0.00867 y 19 10 0.33440 y 19 11 0.11912 y 19 12 -0.22596 y 19 13 0.06122 y 19 14 0.14735 y 19 15 -0.19174 y 20 1 -0.22025 y 20 2 -0.10054 y 20 3 0.28183 y 20 4 0.00118 y 20 5 -0.02752 y 20 6 0.23780 y 20 7 0.23410 y 20 8 0.02220 y 20 9 -0.00522 y 20 10 0.08878 y 20 11 0.07649 y 20 12 -0.24590 y 20 13 0.01031 y 20 14 -0.02512 y 20 15 0.01978 y 21 1 -0.34860 y 21 2 0.02551 y 21 3 0.00231 y 21 4 0.01672 y 21 5 -0.82377 y 21 6 0.16809 y 21 7 -0.02457 y 21 8 0.02098 y 21 9 0.26853 y 21 10 0.03515 y 21 11 0.02032 y 21 12 -0.13617 y 21 13 0.16736 y 21 14 -0.17231 y 21 15 0.03749 y 22 1 0.63177 y 22 2 -0.22331 y 22 3 -0.39274 y 22 4 0.00390 y 22 5 -0.35237 y 22 6 -0.26377 y 22 7 0.02429 y 22 8 -0.21204 y 22 9 0.10803 y 22 10 0.03073 y 22 11 0.05465 y 22 12 0.25672 y 22 13 0.08105 y 22 14 -0.05762 y 22 15 0.01980 y 23 1 -0.38488 y 23 2 -0.36394 y 23 3 -0.63846 y 23 4 -0.11214 y 23 5 0.19876 y 23 6 0.21312 y 23 7 -0.01377 y 23 8 -0.27982 y 23 9 0.08354 y 23 10 0.14710 y 23 11 0.03319 y 23 12 -0.09367 y 23 13 0.19841 y 23 14 0.06248 y 23 15 -0.14976 y 24 1 -0.08843 y 24 2 -0.08864 y 24 3 -0.17555 y 24 4 0.40181 y 24 5 0.06075 y 24 6 0.07935 y 24 7 -0.04378 y 24 8 -0.06815 y 24 9 -0.55700 y 24 10 0.05695 y 24 11 0.07036 y 24 12 -0.06637 y 24 13 -0.57705 y 24 14 0.19501 y 24 15 -0.28201 z 2 1 -0.00303 z 3 1 -0.00514 z 3 2 0.03249 z 5 1 -0.00584 z 5 2 0.00900 z 5 3 -0.01011 z 5 4 -0.01215 z 6 1 0.15216 z 6 2 0.03995 z 6 3 0.05066 z 6 4 0.00144 z 6 5 0.00424 z 7 1 -0.01971 z 7 2 0.37316 z 7 3 -0.36035 z 7 4 -0.00392 z 7 5 0.01444 z 7 6 0.04364 z 8 1 0.03492 z 8 2 -0.54606 z 8 3 0.31935 z 8 5 0.00116 z 8 6 0.03487 z 8 7 0.57925 z 9 1 0.01539 z 9 2 -0.00192 z 9 3 -0.01091 z 9 4 -0.65080 z 9 5 0.75709 z 9 6 0.02245 z 9 7 0.00609 z 9 8 0.02459 z 10 1 0.16955 z 10 2 0.10518 z 10 3 0.70511 z 10 4 -0.01725 z 10 5 0.01080 z 10 6 0.28757 z 10 7 -0.36265 z 10 8 -0.29591 z 10 9 -0.00217 z 11 1 -0.06812 z 11 2 0.05174 z 11 3 0.14400 z 11 4 -0.00900 z 11 5 0.00261 z 11 6 -0.16021 z 11 7 -0.05327 z 11 8 -0.07448 z 11 9 0.02902 z 11 10 -0.33465 z 12 1 -0.51908 z 12 2 -0.00306 z 12 3 0.28870 z 12 4 -0.04924 z 12 6 -0.72946 z 12 7 -0.13760 z 12 8 -0.14737 z 12 9 -0.00352 z 12 10 0.14035 z 12 11 -0.02203 z 13 1 0.00159 z 13 2 -0.00595 z 13 3 -0.07304 z 13 4 -0.73216 z 13 5 -0.61712 z 13 6 -0.00110 z 13 7 0.03444 z 13 8 0.02388 z 13 9 0.01121 z 13 10 -0.02491 z 13 11 0.18150 z 13 12 -0.03389 z 14 1 -0.05844 z 14 2 -0.00932 z 14 3 -0.15620 z 14 4 0.07326 z 14 5 0.08367 z 14 6 -0.08816 z 14 7 0.06913 z 14 8 0.07301 z 14 9 0.02136 z 14 10 -0.05446 z 14 11 0.52293 z 14 12 -0.11240 z 14 13 -0.16289 z 15 1 0.06615 z 15 2 0.01536 z 15 3 0.19227 z 15 4 -0.15771 z 15 5 -0.17040 z 15 6 0.09943 z 15 7 -0.08791 z 15 8 -0.09657 z 15 9 0.01699 z 15 10 0.06649 z 15 11 -0.66145 z 15 12 0.13453 z 15 13 -0.10813 z 15 14 -0.27082 z 17 16 0.00399 z 18 16 -0.04899 z 18 17 0.39702 z 19 16 0.31221 z 19 17 -0.16466 z 19 18 0.28572 z 20 16 0.34089 z 20 17 0.27896 z 20 18 -0.34471 z 20 19 -0.02013 z 21 16 0.13336 z 21 17 -0.02037 z 21 18 0.01431 z 21 19 0.23226 z 21 20 0.25762 z 22 16 -0.23588 z 22 17 -0.08865 z 22 18 -0.13554 z 22 19 -0.28023 z 22 20 -0.64540 z 22 21 0.02050 z 23 16 0.15023 z 23 17 -0.18782 z 23 18 -0.32769 z 23 19 0.50905 z 23 20 -0.10893 z 23 21 0.03548 z 23 22 -0.02326 z 24 16 0.05846 z 24 17 -0.07880 z 24 18 -0.04458 z 24 19 0.12244 z 24 20 -0.04632 z 24 21 -0.01050 z 24 22 0.00885 z 24 23 -0.06311 Num. of Coriolis couplings larger than 0.100D-02: 396 over 900 ........................................................ : QUADRATIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Frequency [cm-1] : : k = Force Const.[ attoJ * amu(-1) * ang(-2) ] : : K = Force Const.[ Hartrees * amu(-1) * bohr(-2) ] : :......................................................: I J FI(I,J) k(I,J) K(I,J) 1 1 3503.54584 7.23212 0.46452 2 2 3064.04966 5.53149 0.35529 3 3 2989.20904 5.26457 0.33815 4 4 2692.67010 4.27185 0.27438 5 5 2444.13347 3.51965 0.22607 6 6 1660.27019 1.62408 0.10432 7 7 1501.22879 1.32783 0.08529 8 8 1463.90412 1.26263 0.08110 9 9 1240.73210 0.90700 0.05826 10 10 1173.05505 0.81075 0.05207 11 11 1048.68422 0.64795 0.04162 12 12 850.03772 0.42572 0.02734 13 13 295.40416 0.05141 0.00330 14 14 141.65914 0.01182 0.00076 15 15 45.84732 0.00124 0.00008 16 16 3580.72945 7.55428 0.48522 17 17 3096.57099 5.64953 0.36287 18 18 1518.34092 1.35828 0.08724 19 19 1341.70456 1.06063 0.06812 20 20 982.68089 0.56895 0.03654 21 21 515.58175 0.15662 0.01006 22 22 304.01421 0.05446 0.00350 23 23 66.09446 0.00257 0.00017 24 24 45.82857 0.00124 0.00008 Num. of 2nd derivatives larger than 0.371D-04: 24 over 300 ........................................................ : CUBIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Cubic Force Const.[AttoJ*amu(-3/2)*Ang(-3)] : : K = Cubic Force Const.[Hartree*amu(-3/2)*Bohr(-3)] : :......................................................: I J K FI(I,J,K) k(I,J,K) K(I,J,K) 1 1 1 -1603.72031 -33.74639 -1.14702 2 1 1 -37.64724 -0.74084 -0.02518 2 2 1 13.48033 0.24808 0.00843 2 2 2 -976.88058 -16.81211 -0.57143 3 1 1 7.58164 0.14736 0.00501 3 2 1 15.76182 0.28650 0.00974 3 2 2 -690.02794 -11.72945 -0.39868 3 3 1 -17.49146 -0.31403 -0.01067 3 3 2 491.34721 8.24954 0.28040 3 3 3 -1612.31184 -26.73748 -0.90879 4 1 1 0.27818 0.00513 0.00017 4 2 2 -1.82267 -0.02941 -0.00100 4 3 2 -0.20324 -0.00324 -0.00011 4 3 3 -1.30751 -0.02058 -0.00070 4 4 1 -0.09358 -0.00151 -0.00005 4 4 2 1.16586 0.01763 0.00060 4 4 3 0.95683 0.01429 0.00049 4 4 4 -1587.75418 -22.51101 -0.76513 5 1 1 -7.14809 -0.12563 -0.00427 5 2 1 -0.32439 -0.00533 -0.00018 5 2 2 17.89742 0.27510 0.00935 5 3 1 0.17657 0.00287 0.00010 5 3 2 -5.93478 -0.09010 -0.00306 5 3 3 28.05049 0.42063 0.01430 5 4 2 0.11540 0.00166 0.00006 5 4 3 0.55165 0.00785 0.00027 5 4 4 -45.71072 -0.61745 -0.02099 5 5 1 1.58971 0.02334 0.00079 5 5 2 -3.33377 -0.04577 -0.00156 5 5 3 -19.47187 -0.26403 -0.00897 5 5 4 43.83868 0.56417 0.01918 5 5 5 -1761.07893 -21.59251 -0.73391 6 1 1 -6.56275 -0.09506 -0.00323 6 2 1 -0.22596 -0.00306 -0.00010 6 2 2 6.22740 0.07889 0.00268 6 3 1 0.63721 0.00853 0.00029 6 3 2 -0.95172 -0.01191 -0.00040 6 3 3 12.42058 0.15351 0.00522 6 4 4 0.38078 0.00424 0.00014 6 5 1 1.55868 0.01886 0.00064 6 5 2 -0.22432 -0.00254 -0.00009 6 5 4 -0.38392 -0.00407 -0.00014 6 5 5 10.30371 0.10412 0.00354 6 6 1 232.10410 2.31447 0.07867 6 6 2 1.14787 0.01070 0.00036 6 6 3 1.86718 0.01720 0.00058 6 6 6 136.33519 0.93586 0.03181 7 1 1 -5.63350 -0.07760 -0.00264 7 2 1 2.42357 0.03122 0.00106 7 2 2 -82.76325 -0.99700 -0.03389 7 3 1 -1.48225 -0.01886 -0.00064 7 3 2 74.20058 0.88286 0.03001 7 3 3 -72.73605 -0.85480 -0.02905 7 4 4 -1.31045 -0.01387 -0.00047 7 5 1 0.59300 0.00682 0.00023 7 5 2 -0.88536 -0.00953 -0.00032 7 5 3 3.48768 0.03706 0.00126 7 5 4 -0.57158 -0.00576 -0.00020 7 5 5 27.16267 0.26101 0.00887 7 6 1 6.66963 0.06324 0.00215 7 6 2 10.48763 0.09300 0.00316 7 6 3 0.19038 0.00167 0.00006 7 6 5 -0.23508 -0.00186 -0.00006 7 6 6 2.18586 0.01427 0.00048 7 7 1 -6.79167 -0.06124 -0.00208 7 7 2 107.33938 0.90509 0.03076 7 7 3 67.16071 0.55934 0.01901 7 7 4 0.24413 0.00193 0.00007 7 7 5 -0.55634 -0.00419 -0.00014 7 7 6 2.34183 0.01454 0.00049 7 7 7 -63.43880 -0.37442 -0.01273 8 1 1 -8.67643 -0.11802 -0.00401 8 2 1 -0.57081 -0.00726 -0.00025 8 2 2 40.16001 0.47773 0.01624 8 3 1 2.52080 0.03167 0.00108 8 3 2 -41.27510 -0.48496 -0.01648 8 3 3 25.76042 0.29895 0.01016 8 4 2 0.09972 0.00111 0.00004 8 4 3 0.11580 0.00128 0.00004 8 5 1 0.69664 0.00791 0.00027 8 5 2 -1.45064 -0.01541 -0.00052 8 5 3 -4.46944 -0.04690 -0.00159 8 5 4 1.03758 0.01033 0.00035 8 5 5 -41.08351 -0.38984 -0.01325 8 6 1 10.90457 0.10210 0.00347 8 6 2 -16.04619 -0.14051 -0.00478 8 6 3 -4.00874 -0.03467 -0.00118 8 6 6 5.56467 0.03587 0.00122 8 7 1 -1.83425 -0.01633 -0.00056 8 7 2 38.32547 0.31912 0.01085 8 7 3 -42.07607 -0.34604 -0.01176 8 7 5 1.15295 0.00857 0.00029 8 7 6 -1.02206 -0.00626 -0.00021 8 7 7 -37.45123 -0.21828 -0.00742 8 8 1 -3.99455 -0.03512 -0.00119 8 8 2 138.51957 1.13896 0.03871 8 8 3 158.10445 1.28402 0.04364 8 8 5 0.81638 0.00600 0.00020 8 8 6 6.94493 0.04203 0.00143 8 8 7 15.40800 0.08868 0.00301 8 8 8 -75.45445 -0.42884 -0.01458 9 1 1 1.53662 0.01924 0.00065 9 2 2 0.37486 0.00411 0.00014 9 3 2 1.28605 0.01391 0.00047 9 3 3 -3.26381 -0.03487 -0.00119 9 4 1 -0.21988 -0.00241 -0.00008 9 4 3 0.64508 0.00654 0.00022 9 4 4 -34.37132 -0.33079 -0.01124 9 5 1 1.14100 0.01193 0.00041 9 5 2 0.14573 0.00143 0.00005 9 5 3 -1.37613 -0.01329 -0.00045 9 5 4 31.61632 0.28990 0.00985 9 5 5 14.47151 0.12642 0.00430 9 6 1 3.42127 0.02949 0.00100 9 6 2 -0.22180 -0.00179 -0.00006 9 6 3 -0.32757 -0.00261 -0.00009 9 6 5 -2.22488 -0.01602 -0.00054 9 6 6 0.50630 0.00300 0.00010 9 7 1 -0.31197 -0.00256 -0.00009 9 7 2 -5.97052 -0.04577 -0.00156 9 7 3 0.78340 0.00593 0.00020 9 7 4 -0.33857 -0.00243 -0.00008 9 7 5 0.22262 0.00152 0.00005 9 7 7 -0.97993 -0.00526 -0.00018 9 8 1 0.23879 0.00193 0.00007 9 8 2 4.51698 0.03419 0.00116 9 8 3 -2.46295 -0.01841 -0.00063 9 8 4 0.49830 0.00354 0.00012 9 8 5 1.43545 0.00970 0.00033 9 8 7 1.13605 0.00602 0.00020 9 8 8 -1.70800 -0.00894 -0.00030 9 9 1 0.18813 0.00140 0.00005 9 9 2 -0.47792 -0.00333 -0.00011 9 9 3 1.79118 0.01233 0.00042 9 9 4 60.70992 0.39661 0.01348 9 9 5 118.63803 0.73842 0.02510 9 9 6 1.79618 0.00921 0.00031 9 9 7 -2.44704 -0.01194 -0.00041 9 9 8 3.32305 0.01601 0.00054 9 9 9 16.97507 0.07528 0.00256 10 1 1 54.16957 0.65957 0.02242 10 2 1 3.42337 0.03898 0.00132 10 2 2 -3.14889 -0.03353 -0.00114 10 3 1 -0.71982 -0.00810 -0.00028 10 3 2 14.11616 0.14847 0.00505 10 3 3 -7.47082 -0.07761 -0.00264 10 4 4 -0.84198 -0.00788 -0.00027 10 5 1 -3.86806 -0.03934 -0.00134 10 5 2 1.86382 0.01773 0.00060 10 5 3 -2.14249 -0.02013 -0.00068 10 5 4 1.45692 0.01299 0.00044 10 5 5 -22.29521 -0.18938 -0.00644 10 6 1 -27.50788 -0.23057 -0.00784 10 6 2 13.43180 0.10529 0.00358 10 6 3 8.73156 0.06760 0.00230 10 6 5 -2.59414 -0.01816 -0.00062 10 6 6 -23.82470 -0.13747 -0.00467 10 7 1 -7.49900 -0.05977 -0.00203 10 7 2 154.72779 1.15328 0.03920 10 7 3 -72.94259 -0.53701 -0.01825 10 7 5 -0.24833 -0.00165 -0.00006 10 7 6 -7.33589 -0.04025 -0.00137 10 7 7 -18.05510 -0.09420 -0.00320 10 8 1 5.73443 0.04513 0.00153 10 8 2 -142.77956 -1.05091 -0.03572 10 8 3 99.12794 0.72065 0.02449 10 8 4 0.19417 0.00134 0.00005 10 8 5 -3.87427 -0.02547 -0.00087 10 8 6 -0.72482 -0.00393 -0.00013 10 8 7 6.13795 0.03162 0.00107 10 8 8 -5.96904 -0.03037 -0.00103 10 9 1 6.39775 0.04636 0.00158 10 9 2 -3.46969 -0.02351 -0.00080 10 9 3 -7.70302 -0.05156 -0.00175 10 9 4 2.55608 0.01624 0.00055 10 9 5 1.23944 0.00750 0.00025 10 9 6 1.55001 0.00773 0.00026 10 9 7 0.87131 0.00413 0.00014 10 9 8 -0.38275 -0.00179 -0.00006 10 9 9 0.32255 0.00139 0.00005 10 10 1 61.62485 0.43418 0.01476 10 10 2 69.51196 0.45800 0.01557 10 10 3 244.79630 1.59308 0.05415 10 10 4 0.32920 0.00203 0.00007 10 10 5 1.24134 0.00730 0.00025 10 10 6 17.02448 0.08257 0.00281 10 10 7 -52.04076 -0.24001 -0.00816 10 10 8 37.21369 0.16948 0.00576 10 10 9 -5.47251 -0.02294 -0.00078 10 10 10 -43.51080 -0.17738 -0.00603 11 1 1 5.58731 0.06432 0.00219 11 2 1 -2.93501 -0.03160 -0.00107 11 2 2 -31.37284 -0.31587 -0.01074 11 3 1 0.51131 0.00544 0.00018 11 3 2 22.77369 0.22647 0.00770 11 3 3 -46.73022 -0.45900 -0.01560 11 4 4 -0.34069 -0.00301 -0.00010 11 5 1 0.20647 0.00199 0.00007 11 5 2 0.68534 0.00616 0.00021 11 5 3 3.61459 0.03210 0.00109 11 5 5 16.31070 0.13100 0.00445 11 6 1 16.61689 0.13169 0.00448 11 6 2 6.40261 0.04745 0.00161 11 6 3 5.05500 0.03700 0.00126 11 6 5 0.38995 0.00258 0.00009 11 6 6 35.68242 0.19467 0.00662 11 7 1 1.73858 0.01310 0.00045 11 7 2 28.97200 0.20418 0.00694 11 7 3 -11.31011 -0.07873 -0.00268 11 7 5 0.65194 0.00410 0.00014 11 7 6 4.20524 0.02182 0.00074 11 7 7 9.56830 0.04720 0.00160 11 8 1 1.08841 0.00810 0.00028 11 8 2 -66.83604 -0.46513 -0.01581 11 8 3 -6.18926 -0.04254 -0.00145 11 8 5 -0.95062 -0.00591 -0.00020 11 8 6 -1.87675 -0.00961 -0.00033 11 8 7 -12.44330 -0.06061 -0.00206 11 8 8 58.62692 0.28201 0.00959 11 9 1 -1.69417 -0.01161 -0.00039 11 9 2 -2.08279 -0.01334 -0.00045 11 9 3 -2.00846 -0.01271 -0.00043 11 9 4 1.19708 0.00719 0.00024 11 9 5 0.68302 0.00391 0.00013 11 9 6 0.43628 0.00206 0.00007 11 9 7 0.60026 0.00269 0.00009 11 9 8 0.41028 0.00182 0.00006 11 10 1 -15.37829 -0.10244 -0.00348 11 10 2 48.36981 0.30133 0.01024 11 10 3 40.31906 0.24809 0.00843 11 10 4 0.21345 0.00125 0.00004 11 10 5 -2.45802 -0.01368 -0.00046 11 10 6 3.50222 0.01606 0.00055 11 10 7 -42.52812 -0.18545 -0.00630 11 10 8 12.03281 0.05181 0.00176 11 10 9 -2.05406 -0.00814 -0.00028 11 10 10 89.24564 0.34400 0.01169 11 11 1 11.10861 0.06997 0.00238 11 11 2 25.93507 0.15276 0.00519 11 11 3 4.28538 0.02493 0.00085 11 11 5 0.68577 0.00361 0.00012 11 11 6 29.74193 0.12896 0.00438 11 11 7 -1.49071 -0.00615 -0.00021 11 11 8 -51.10443 -0.20806 -0.00707 11 11 9 -1.96205 -0.00735 -0.00025 11 11 10 -17.02379 -0.06204 -0.00211 11 11 11 349.55274 1.20453 0.04094 12 1 1 -105.47635 -1.09325 -0.03716 12 2 1 -5.19248 -0.05033 -0.00171 12 2 2 21.99393 0.19937 0.00678 12 3 1 6.79445 0.06505 0.00221 12 3 2 -6.81558 -0.06102 -0.00207 12 3 3 22.80908 0.20171 0.00686 12 4 3 0.15476 0.00130 0.00004 12 4 4 -0.37480 -0.00299 -0.00010 12 5 1 7.42790 0.06430 0.00219 12 5 2 1.29010 0.01044 0.00036 12 5 3 -3.27406 -0.02618 -0.00089 12 5 4 0.90745 0.00689 0.00023 12 5 5 28.05856 0.20288 0.00690 12 6 1 -38.89367 -0.27751 -0.00943 12 6 2 -0.93010 -0.00621 -0.00021 12 6 3 7.40142 0.04878 0.00166 12 6 5 5.21206 0.03106 0.00106 12 6 6 1.42873 0.00702 0.00024 12 7 1 13.38916 0.09084 0.00309 12 7 2 65.53549 0.41582 0.01413 12 7 3 -40.60810 -0.25449 -0.00865 12 7 6 -0.59082 -0.00276 -0.00009 12 7 7 4.30246 0.01911 0.00065 12 8 1 -11.00316 -0.07372 -0.00251 12 8 2 -63.56260 -0.39826 -0.01354 12 8 3 57.38065 0.35510 0.01207 12 8 5 1.76606 0.00988 0.00034 12 8 6 5.24966 0.02421 0.00082 12 8 7 13.74164 0.06027 0.00205 12 8 8 -15.76962 -0.06830 -0.00232 12 9 1 -23.53000 -0.14513 -0.00493 12 9 2 -1.06385 -0.00614 -0.00021 12 9 3 -3.68374 -0.02099 -0.00071 12 9 4 9.86710 0.05336 0.00181 12 9 5 -13.88895 -0.07155 -0.00243 12 9 6 -8.24601 -0.03501 -0.00119 12 9 8 -1.13337 -0.00452 -0.00015 12 9 9 3.61902 0.01328 0.00045 12 10 1 -217.90813 -1.30690 -0.04442 12 10 2 7.81691 0.04384 0.00149 12 10 3 126.90195 0.70301 0.02389 12 10 4 0.83902 0.00441 0.00015 12 10 5 -14.31146 -0.07169 -0.00244 12 10 6 -47.18033 -0.19479 -0.00662 12 10 7 -19.82655 -0.07784 -0.00265 12 10 8 8.74973 0.03392 0.00115 12 10 9 5.30098 0.01892 0.00064 12 10 10 64.87646 0.22514 0.00765 12 11 1 63.89325 0.36232 0.01231 12 11 2 12.99429 0.06891 0.00234 12 11 3 30.79319 0.16129 0.00548 12 11 4 0.26336 0.00131 0.00004 12 11 5 -2.53801 -0.01202 -0.00041 12 11 6 -12.64742 -0.04937 -0.00168 12 11 7 -11.73601 -0.04356 -0.00148 12 11 8 9.75966 0.03577 0.00122 12 11 9 -0.68184 -0.00230 -0.00008 12 11 10 -4.67183 -0.01533 -0.00052 12 11 11 -84.92984 -0.26349 -0.00896 12 12 1 797.73300 4.07274 0.13843 12 12 2 14.34061 0.06847 0.00233 12 12 3 62.54592 0.29495 0.01003 12 12 5 34.88440 0.14875 0.00506 12 12 6 218.63451 0.76839 0.02612 12 12 7 10.49473 0.03507 0.00119 12 12 8 11.41447 0.03767 0.00128 12 12 9 -9.88762 -0.03004 -0.00102 12 12 10 -198.34197 -0.58593 -0.01992 12 12 11 91.56725 0.25576 0.00869 12 12 12 327.97961 0.82479 0.02803 13 1 1 6.96698 0.04257 0.00145 13 2 1 0.43281 0.00247 0.00008 13 2 2 -1.79852 -0.00961 -0.00033 13 3 1 -0.34401 -0.00194 -0.00007 13 3 2 -2.71059 -0.01431 -0.00049 13 3 3 3.68927 0.01923 0.00065 13 4 4 -2.71438 -0.01275 -0.00043 13 5 1 -1.59138 -0.00812 -0.00028 13 5 2 -0.83622 -0.00399 -0.00014 13 5 3 2.52654 0.01191 0.00040 13 5 4 8.43980 0.03776 0.00128 13 5 5 -32.78978 -0.13977 -0.00475 13 6 1 -7.78365 -0.03274 -0.00111 13 6 2 -1.77920 -0.00700 -0.00024 13 6 3 -2.51678 -0.00978 -0.00033 13 6 4 -0.58217 -0.00215 -0.00007 13 6 5 4.21275 0.01480 0.00050 13 6 6 -0.60272 -0.00175 -0.00006 13 7 1 0.58809 0.00235 0.00008 13 7 2 -22.07070 -0.08255 -0.00281 13 7 3 20.45038 0.07555 0.00257 13 7 4 1.52535 0.00535 0.00018 13 7 7 1.11208 0.00291 0.00010 13 8 1 -1.44245 -0.00570 -0.00019 13 8 2 31.55490 0.11655 0.00396 13 8 3 -19.26483 -0.07028 -0.00239 13 8 5 -1.87149 -0.00617 -0.00021 13 8 6 -0.54364 -0.00148 -0.00005 13 8 7 -2.37300 -0.00614 -0.00021 13 8 8 2.06355 0.00527 0.00018 13 9 2 1.93834 0.00659 0.00022 13 9 3 -2.77799 -0.00933 -0.00032 13 9 4 373.55689 1.19078 0.04047 13 9 5 -416.55141 -1.26507 -0.04300 13 9 6 -0.76071 -0.00190 -0.00006 13 9 7 10.51151 0.02502 0.00085 13 9 8 -13.35188 -0.03138 -0.00107 13 9 9 38.27706 0.08283 0.00282 13 10 1 -0.47770 -0.00169 -0.00006 13 10 2 -6.72426 -0.02223 -0.00076 13 10 3 -49.43799 -0.16145 -0.00549 13 10 4 11.27683 0.03495 0.00119 13 10 5 -6.27205 -0.01852 -0.00063 13 10 6 -1.80427 -0.00439 -0.00015 13 10 7 6.68978 0.01548 0.00053 13 10 9 -2.26143 -0.00476 -0.00016 13 10 10 -0.84589 -0.00173 -0.00006 13 11 1 1.47891 0.00494 0.00017 13 11 2 -4.69254 -0.01467 -0.00050 13 11 3 -10.46257 -0.03231 -0.00110 13 11 4 5.79446 0.01698 0.00058 13 11 5 -4.32697 -0.01208 -0.00041 13 11 6 2.61028 0.00601 0.00020 13 11 7 2.83761 0.00621 0.00021 13 11 9 4.36462 0.00868 0.00030 13 11 10 1.48690 0.00288 0.00010 13 11 11 4.71886 0.00863 0.00029 13 12 1 2.63082 0.00792 0.00027 13 12 3 -26.03402 -0.07237 -0.00246 13 12 4 39.08066 0.10311 0.00350 13 12 5 12.71475 0.03196 0.00109 13 12 6 6.40113 0.01326 0.00045 13 12 7 2.30426 0.00454 0.00015 13 12 8 1.90656 0.00371 0.00013 13 12 9 3.75336 0.00672 0.00023 13 12 10 10.88989 0.01896 0.00064 13 12 11 -5.02579 -0.00828 -0.00028 13 12 12 -20.98728 -0.03111 -0.00106 13 13 1 -2.05552 -0.00365 -0.00012 13 13 2 1.91570 0.00318 0.00011 13 13 3 19.81934 0.03248 0.00110 13 13 4 1104.23753 1.71754 0.05838 13 13 5 807.74556 1.19699 0.04068 13 13 7 -12.35309 -0.01435 -0.00049 13 13 8 16.89856 0.01938 0.00066 13 13 9 -40.10881 -0.04235 -0.00144 13 13 10 6.41884 0.00659 0.00022 13 13 11 -6.78717 -0.00659 -0.00022 13 13 12 -9.59260 -0.00838 -0.00028 13 13 13 62.04092 0.03196 0.00109 14 1 1 -0.41365 -0.00175 -0.00006 14 2 2 -5.19623 -0.01923 -0.00065 14 3 1 0.37493 0.00147 0.00005 14 3 2 3.57554 0.01307 0.00044 14 3 3 -9.69322 -0.03499 -0.00119 14 4 4 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34.60185 0.17189 0.00584 21 17 8 43.63897 0.21407 0.00728 21 17 9 1.34481 0.00607 0.00021 21 17 10 -3.79367 -0.01666 -0.00057 21 17 11 -1.06379 -0.00442 -0.00015 21 17 13 0.67054 0.00148 0.00005 21 17 14 8.35489 0.01275 0.00043 21 17 15 -19.24695 -0.01671 -0.00057 21 18 1 0.23808 0.00127 0.00004 21 18 2 -3.01371 -0.01498 -0.00051 21 18 3 0.77610 0.00381 0.00013 21 18 5 -4.63046 -0.02055 -0.00070 21 18 6 0.70456 0.00258 0.00009 21 18 7 -4.61646 -0.01606 -0.00055 21 18 9 2.46648 0.00780 0.00027 21 18 10 8.73299 0.02685 0.00091 21 18 11 5.11180 0.01486 0.00051 21 18 12 1.20008 0.00314 0.00011 21 18 13 -4.91737 -0.00759 -0.00026 21 18 15 8.70608 0.00529 0.00018 21 19 1 -10.45124 -0.05221 -0.00177 21 19 2 27.39344 0.12797 0.00435 21 19 3 9.04254 0.04172 0.00142 21 19 4 -0.34119 -0.00149 -0.00005 21 19 5 11.41881 0.04764 0.00162 21 19 6 2.74140 0.00943 0.00032 21 19 7 3.63485 0.01189 0.00040 21 19 8 3.60686 0.01165 0.00040 21 19 9 1.54225 0.00458 0.00016 21 19 10 -19.31744 -0.05584 -0.00190 21 19 11 -10.71250 -0.02928 -0.00100 21 19 12 15.64968 0.03851 0.00131 21 19 13 -10.00113 -0.01451 -0.00049 21 19 14 -33.19853 -0.03335 -0.00113 21 19 15 59.55534 0.03403 0.00116 21 20 1 29.03832 0.12414 0.00422 21 20 2 -43.47697 -0.17382 -0.00591 21 20 3 -17.62224 -0.06959 -0.00237 21 20 4 -1.00604 -0.00377 -0.00013 21 20 5 34.39211 0.12280 0.00417 21 20 6 -22.57924 -0.06645 -0.00226 21 20 7 -5.39638 -0.01510 -0.00051 21 20 8 -0.59996 -0.00166 -0.00006 21 20 9 1.02775 0.00261 0.00009 21 20 10 -13.16352 -0.03256 -0.00111 21 20 11 -1.10097 -0.00258 -0.00009 21 20 12 -0.86637 -0.00182 -0.00006 21 20 13 -8.20801 -0.01019 -0.00035 21 20 14 -30.32564 -0.02607 -0.00089 21 20 15 39.89060 0.01951 0.00066 21 21 1 280.78550 0.86949 0.02955 21 21 2 16.96949 0.04914 0.00167 21 21 3 15.07585 0.04312 0.00147 21 21 4 -26.69132 -0.07246 -0.00246 21 21 5 941.08409 2.43403 0.08273 21 21 6 -52.44795 -0.11180 -0.00380 21 21 7 -11.40528 -0.02312 -0.00079 21 21 8 24.10471 0.04825 0.00164 21 21 9 -22.36421 -0.04121 -0.00140 21 21 10 4.70989 0.00844 0.00029 21 21 11 -8.51649 -0.01443 -0.00049 21 21 12 -20.39269 -0.03110 -0.00106 21 21 13 11.60695 0.01044 0.00035 21 21 14 -127.25242 -0.07924 -0.00269 21 21 15 19.29487 0.00683 0.00023 22 16 1 -1.70720 -0.01070 -0.00036 22 16 2 -6.60527 -0.03871 -0.00132 22 16 3 4.17804 0.02418 0.00082 22 16 5 4.18434 0.02190 0.00074 22 16 6 467.47269 2.01658 0.06854 22 16 7 10.86910 0.04458 0.00152 22 16 8 8.66788 0.03511 0.00119 22 16 9 -18.26536 -0.06811 -0.00232 22 16 10 -313.71742 -1.13754 -0.03866 22 16 11 76.41460 0.26198 0.00890 22 16 12 867.54281 2.67781 0.09102 22 16 13 -14.43769 -0.02627 -0.00089 22 16 14 190.86828 0.24051 0.00817 22 16 15 -362.92765 -0.26016 -0.00884 22 17 1 -3.91219 -0.02280 -0.00077 22 17 2 -25.19097 -0.13728 -0.00467 22 17 3 -5.50934 -0.02966 -0.00101 22 17 5 0.65481 0.00319 0.00011 22 17 6 -9.86059 -0.03956 -0.00134 22 17 7 -283.31725 -1.08074 -0.03673 22 17 8 -95.79831 -0.36086 -0.01227 22 17 9 7.25077 0.02514 0.00085 22 17 10 -152.38015 -0.51382 -0.01746 22 17 11 -41.20110 -0.13136 -0.00446 22 17 12 -58.37744 -0.16757 -0.00570 22 17 13 14.65835 0.02480 0.00084 22 17 14 53.82700 0.06307 0.00214 22 17 15 -114.95418 -0.07663 -0.00260 22 18 1 5.67039 0.02314 0.00079 22 18 2 -193.02668 -0.73660 -0.02504 22 18 3 108.63884 0.40948 0.01392 22 18 5 -0.50463 -0.00172 -0.00006 22 18 6 -3.11317 -0.00875 -0.00030 22 18 7 18.37325 0.04908 0.00167 22 18 8 -7.12329 -0.01879 -0.00064 22 18 9 3.82372 0.00929 0.00032 22 18 10 -11.37631 -0.02686 -0.00091 22 18 11 -13.63683 -0.03044 -0.00103 22 18 12 -2.08326 -0.00419 -0.00014 22 18 13 2.28412 0.00271 0.00009 22 18 14 24.53818 0.02013 0.00068 22 18 15 -56.69779 -0.02647 -0.00090 22 19 1 36.70765 0.14081 0.00479 22 19 2 -143.19861 -0.51369 -0.01746 22 19 3 68.48414 0.24265 0.00825 22 19 5 -2.58575 -0.00828 -0.00028 22 19 7 -9.55098 -0.02398 -0.00082 22 19 8 -4.53159 -0.01124 -0.00038 22 19 9 -1.62549 -0.00371 -0.00013 22 19 10 53.67851 0.11914 0.00405 22 19 11 25.03372 0.05254 0.00179 22 19 12 -36.26273 -0.06852 -0.00233 22 19 13 13.24069 0.01475 0.00050 22 19 14 45.98616 0.03547 0.00121 22 19 15 -98.34919 -0.04316 -0.00147 22 20 1 -58.86629 -0.19325 -0.00657 22 20 2 150.03419 0.46060 0.01566 22 20 3 -63.28086 -0.19188 -0.00652 22 20 5 12.23754 0.03355 0.00114 22 20 6 60.64816 0.13706 0.00466 22 20 7 -4.77925 -0.01027 -0.00035 22 20 8 -3.61457 -0.00767 -0.00026 22 20 9 -1.01837 -0.00199 -0.00007 22 20 10 53.96327 0.10251 0.00348 22 20 11 -6.18269 -0.01110 -0.00038 22 20 12 7.44712 0.01204 0.00041 22 20 13 14.20097 0.01354 0.00046 22 20 14 56.82915 0.03751 0.00128 22 20 15 -138.01172 -0.05183 -0.00176 22 21 1 -675.84039 -1.60705 -0.05462 22 21 2 -52.76505 -0.11733 -0.00399 22 21 3 -18.89673 -0.04150 -0.00141 22 21 4 -13.79474 -0.02876 -0.00098 22 21 5 475.07653 0.94354 0.03207 22 21 6 78.52871 0.12854 0.00437 22 21 7 0.95826 0.00149 0.00005 22 21 8 3.99348 0.00614 0.00021 22 21 10 25.21900 0.03470 0.00118 22 21 11 -19.29485 -0.02510 -0.00085 22 21 12 -11.40693 -0.01336 -0.00045 22 21 14 -9.08027 -0.00434 -0.00015 22 22 1 1595.11770 2.91258 0.09900 22 22 2 311.85504 0.53251 0.01810 22 22 3 364.48533 0.61474 0.02089 22 22 4 -8.07814 -0.01293 -0.00044 22 22 5 296.80566 0.45265 0.01539 22 22 6 -184.74858 -0.23222 -0.00789 22 22 7 -20.50706 -0.02451 -0.00083 22 22 8 84.67748 0.09994 0.00340 22 22 9 -14.85449 -0.01614 -0.00055 22 22 10 -97.80363 -0.10333 -0.00351 22 22 11 49.14547 0.04909 0.00167 22 22 12 42.75287 0.03845 0.00131 22 22 13 9.44902 0.00501 0.00017 23 16 1 -4.59043 -0.01341 -0.00046 23 16 2 -2.02112 -0.00552 -0.00019 23 16 3 -1.20460 -0.00325 -0.00011 23 16 5 -5.46408 -0.01333 -0.00045 23 16 6 -573.34565 -1.15322 -0.03920 23 16 7 -60.36219 -0.11545 -0.00392 23 16 8 -21.56292 -0.04073 -0.00138 23 16 9 27.12800 0.04717 0.00160 23 16 10 394.38104 0.66678 0.02266 23 16 11 -116.29021 -0.18590 -0.00632 23 16 12 -1196.06069 -1.72138 -0.05851 23 16 13 19.15153 0.01625 0.00055 23 16 14 -261.46943 -0.15362 -0.00522 23 16 15 499.82376 0.16706 0.00568 23 17 1 0.40562 0.00110 0.00004 23 17 2 -11.09620 -0.02820 -0.00096 23 17 3 -4.12715 -0.01036 -0.00035 23 17 6 -6.47175 -0.01211 -0.00041 23 17 7 -906.92965 -1.61308 -0.05483 23 17 8 -188.58706 -0.33123 -0.01126 23 17 9 26.75128 0.04326 0.00147 23 17 10 -594.99093 -0.93547 -0.03180 23 17 11 -126.44210 -0.18796 -0.00639 23 17 12 -199.62370 -0.26717 -0.00908 23 17 13 71.41623 0.05635 0.00192 23 17 14 241.61945 0.13201 0.00449 23 17 15 -537.15913 -0.16696 -0.00567 23 18 1 24.27812 0.04619 0.00157 23 18 2 -716.09847 -1.27416 -0.04331 23 18 3 430.19836 0.75605 0.02570 23 18 4 -1.53975 -0.00257 -0.00009 23 18 6 1.38712 0.00182 0.00006 23 18 7 10.20669 0.01271 0.00043 23 18 9 5.08391 0.00576 0.00020 23 18 10 -13.13842 -0.01446 -0.00049 23 18 11 -12.67158 -0.01319 -0.00045 23 18 12 -37.78167 -0.03541 -0.00120 23 18 13 32.22789 0.01781 0.00061 23 18 14 141.04006 0.05396 0.00183 23 18 15 -312.25612 -0.06796 -0.00231 23 19 1 11.88208 0.02125 0.00072 23 19 2 -411.29783 -0.68794 -0.02338 23 19 3 282.66870 0.46699 0.01587 23 19 4 -1.12911 -0.00177 -0.00006 23 19 5 -2.72034 -0.00406 -0.00014 23 19 6 -17.83844 -0.02196 -0.00075 23 19 7 -1.09928 -0.00129 -0.00004 23 19 8 1.79843 0.00208 0.00007 23 19 10 -22.25690 -0.02303 -0.00078 23 19 11 -2.17092 -0.00212 -0.00007 23 19 12 35.57783 0.03134 0.00107 23 19 13 -45.77296 -0.02377 -0.00081 23 19 14 -182.08019 -0.06548 -0.00223 23 19 15 408.28959 0.08354 0.00284 23 20 1 123.25528 0.18866 0.00641 23 20 2 377.17270 0.53990 0.01835 23 20 3 -316.83697 -0.44796 -0.01523 23 20 6 -62.76788 -0.06614 -0.00225 23 20 7 -46.91972 -0.04701 -0.00160 23 20 8 -17.45792 -0.01727 -0.00059 23 20 10 3.64193 0.00323 0.00011 23 20 11 -4.38749 -0.00367 -0.00012 23 20 12 13.62556 0.01027 0.00035 23 20 14 17.86798 0.00550 0.00019 23 20 15 -55.54857 -0.00973 -0.00033 23 21 1 878.77912 0.97432 0.03312 23 21 2 -116.13251 -0.12041 -0.00409 23 21 3 -63.00702 -0.06453 -0.00219 23 21 4 22.47169 0.02184 0.00074 23 21 5 -489.49706 -0.45329 -0.01541 23 21 6 -105.15488 -0.08026 -0.00273 23 21 7 26.84678 0.01948 0.00066 23 21 8 -19.44146 -0.01393 -0.00047 23 21 9 -160.69114 -0.10602 -0.00360 23 21 10 -16.62078 -0.01066 -0.00036 23 21 11 -2.48678 -0.00151 -0.00005 23 21 12 -10.44204 -0.00570 -0.00019 23 21 13 -24.54375 -0.00790 -0.00027 23 21 14 -18.34108 -0.00409 -0.00014 23 22 1 -2074.91309 -1.76653 -0.06004 23 22 2 856.52835 0.68196 0.02318 23 22 3 1194.26670 0.93917 0.03192 23 22 4 23.44892 0.01750 0.00059 23 22 5 -358.13280 -0.25467 -0.00866 23 22 6 199.04714 0.11666 0.00397 23 22 7 -45.60378 -0.02542 -0.00086 23 22 8 203.61659 0.11206 0.00381 23 22 9 -81.12401 -0.04110 -0.00140 23 22 10 -19.20463 -0.00946 -0.00032 23 22 11 -2.47750 -0.00115 -0.00004 23 22 12 -47.45684 -0.01990 -0.00068 23 22 13 -13.52327 -0.00334 -0.00011 23 22 14 8.34369 0.00143 0.00005 23 23 1 2691.28494 1.06836 0.03631 23 23 2 2848.29015 1.05739 0.03594 23 23 3 4209.93943 1.54368 0.05247 23 23 4 560.52506 0.19507 0.00663 23 23 5 319.51164 0.10594 0.00360 23 23 6 -379.52749 -0.10371 -0.00353 23 23 7 -131.01364 -0.03404 -0.00116 23 23 8 653.67500 0.16773 0.00570 23 23 9 171.09153 0.04042 0.00137 23 23 10 -51.74111 -0.01188 -0.00040 23 23 11 -9.67080 -0.00210 -0.00007 23 23 12 84.75436 0.01657 0.00056 23 23 13 40.33387 0.00465 0.00016 24 16 1 -0.88229 -0.00215 -0.00007 24 16 2 -0.57326 -0.00130 -0.00004 24 16 5 -1.51820 -0.00309 -0.00010 24 16 6 -6.47383 -0.01084 -0.00037 24 16 7 -16.15054 -0.02572 -0.00087 24 16 8 9.16665 0.01442 0.00049 24 16 9 12.49074 0.01808 0.00061 24 16 10 116.55439 0.16409 0.00558 24 16 11 -46.61824 -0.06205 -0.00211 24 16 12 -440.84826 -0.52832 -0.01796 24 16 14 -119.18742 -0.05831 -0.00198 24 16 15 235.70772 0.06560 0.00223 24 17 2 4.93274 0.01044 0.00035 24 17 5 -0.85064 -0.00161 -0.00005 24 17 6 -14.41422 -0.02245 -0.00076 24 17 7 -236.00457 -0.34953 -0.01188 24 17 8 66.15095 0.09675 0.00329 24 17 9 9.85850 0.01327 0.00045 24 17 10 -236.70074 -0.30989 -0.01053 24 17 11 -61.76947 -0.07646 -0.00260 24 17 12 -82.10301 -0.09150 -0.00311 24 17 13 34.88992 0.02292 0.00078 24 17 14 120.06736 0.05463 0.00186 24 17 15 -276.66067 -0.07161 -0.00243 24 18 1 -13.27776 -0.02104 -0.00072 24 18 2 -270.10638 -0.40020 -0.01360 24 18 3 137.25067 0.20085 0.00683 24 18 4 4.44260 0.00617 0.00021 24 18 5 1.23817 0.00164 0.00006 24 18 8 4.09972 0.00420 0.00014 24 18 10 8.39932 0.00770 0.00026 24 18 11 2.63560 0.00228 0.00008 24 18 12 -3.68341 -0.00287 -0.00010 24 18 14 21.42006 0.00682 0.00023 24 18 15 -61.91412 -0.01122 -0.00038 24 19 1 135.33894 0.20156 0.00685 24 19 2 -58.24537 -0.08112 -0.00276 24 19 3 126.28385 0.17372 0.00590 24 19 4 2.85261 0.00372 0.00013 24 19 6 -11.64823 -0.01194 -0.00041 24 19 7 5.09730 0.00497 0.00017 24 19 9 4.67808 0.00415 0.00014 24 19 10 -3.88096 -0.00334 -0.00011 24 19 11 -9.26677 -0.00755 -0.00026 24 19 12 23.42883 0.01719 0.00058 24 19 13 -10.86984 -0.00470 -0.00016 24 19 14 -53.85923 -0.01613 -0.00055 24 19 15 115.50618 0.01968 0.00067 24 20 1 190.88151 0.24329 0.00827 24 20 2 -2.42883 -0.00290 -0.00010 24 20 3 -160.79003 -0.18930 -0.00643 24 20 4 1.42770 0.00160 0.00005 24 20 6 -30.87994 -0.02709 -0.00092 24 20 7 -36.20132 -0.03020 -0.00103 24 20 8 -2.91419 -0.00240 -0.00008 24 20 9 19.04307 0.01444 0.00049 24 20 10 5.23421 0.00386 0.00013 24 20 11 -3.01596 -0.00210 -0.00007 24 20 12 6.80815 0.00427 0.00015 24 20 13 6.34329 0.00235 0.00008 24 20 14 7.81685 0.00200 0.00007 24 20 15 -23.82599 -0.00347 -0.00012 24 21 1 199.86705 0.18452 0.00627 24 21 2 -13.81767 -0.01193 -0.00041 24 21 3 -10.14995 -0.00866 -0.00029 24 21 4 -33.13272 -0.02682 -0.00091 24 21 5 -138.12270 -0.10651 -0.00362 24 21 6 -45.56412 -0.02896 -0.00098 24 21 7 9.53070 0.00576 0.00020 24 21 8 -5.70149 -0.00340 -0.00012 24 21 9 666.73926 0.36631 0.01245 24 21 10 16.03400 0.00857 0.00029 24 21 12 44.17578 0.02009 0.00068 24 21 13 167.75088 0.04497 0.00153 24 21 14 -12.00920 -0.00223 -0.00008 24 22 1 -465.94253 -0.33032 -0.01123 24 22 2 189.45791 0.12561 0.00427 24 22 3 364.30480 0.23856 0.00811 24 22 4 -46.38616 -0.02883 -0.00098 24 22 5 -104.04079 -0.06161 -0.00209 24 22 6 85.93659 0.04194 0.00143 24 22 8 66.20958 0.03034 0.00103 24 22 9 384.03786 0.16202 0.00551 24 22 10 -19.57336 -0.00803 -0.00027 24 22 12 -4.16380 -0.00145 -0.00005 24 22 13 74.51376 0.01534 0.00052 24 23 1 628.06495 0.20761 0.00706 24 23 2 706.22161 0.21831 0.00742 24 23 3 1332.87983 0.40696 0.01383 24 23 4 -2570.83634 -0.74500 -0.02532 24 23 5 31.65866 0.00874 0.00030 24 23 6 -170.69677 -0.03884 -0.00132 24 23 7 26.51475 0.00574 0.00020 24 23 8 192.47130 0.04113 0.00140 24 23 9 -423.13755 -0.08324 -0.00283 24 23 10 -120.98339 -0.02314 -0.00079 24 23 11 -32.00067 -0.00579 -0.00020 24 23 12 -8.06296 -0.00131 -0.00004 24 23 13 -48.02176 -0.00461 -0.00016 24 24 1 220.94201 0.06081 0.00207 24 24 2 239.32480 0.06160 0.00209 24 24 3 445.33391 0.11322 0.00385 24 24 4 11687.91036 2.82034 0.09586 24 24 5 295.29077 0.06789 0.00231 24 24 6 -93.51161 -0.01772 -0.00060 24 24 7 86.87946 0.01565 0.00053 24 24 8 56.86414 0.01012 0.00034 24 24 9 -112.28891 -0.01839 -0.00063 24 24 10 -43.64679 -0.00695 -0.00024 24 24 11 -60.76771 -0.00915 -0.00031 24 24 12 -13.59094 -0.00184 -0.00006 24 24 13 -34.54172 -0.00276 -0.00009 24 24 15 -48.11507 -0.00151 -0.00005 Num. of 3rd derivatives larger than 0.371D-04: 1187 over 2600 ........................................................ : : : QUARTIC FORCE CONSTANTS IN NORMAL MODES : : : : FI = Reduced values [cm-1] (default input) : : k = Quartic Force Const.[AttoJ*amu(-2)*Ang(-4)] : : K = Quartic Force Const.[Hartree*amu(-2)*Bohr(-4)] : :......................................................: I J K L FI(I,J,K,L) k(I,J,K,L) K(I,J,K,L) 1 1 1 1 640.11290 137.30802 2.46967 2 1 1 1 14.17909 2.84434 0.05116 2 2 1 1 0.79821 0.14974 0.00269 2 2 2 1 -7.85603 -1.37824 -0.02479 2 2 2 2 426.92494 70.04334 1.25983 3 1 1 1 -2.59523 -0.51421 -0.00925 3 2 1 1 -0.23134 -0.04287 -0.00077 3 2 2 1 -1.19457 -0.20700 -0.00372 3 2 2 2 90.44782 14.65695 0.26363 3 3 1 1 0.54958 0.10058 0.00181 3 3 2 1 -4.86691 -0.83298 -0.01498 3 3 2 2 203.60638 32.58871 0.58615 3 3 3 1 8.72424 1.47482 0.02653 3 3 3 2 -326.31782 -51.58778 -0.92788 3 3 3 3 822.64468 128.45428 2.31043 4 1 1 1 -0.12402 -0.02332 -0.00042 4 2 2 1 -0.01355 -0.00223 -0.00004 4 2 2 2 0.51382 0.07903 0.00142 4 3 2 2 0.28248 0.04291 0.00077 4 3 3 2 -0.10142 -0.01522 -0.00027 4 3 3 3 0.49078 0.07273 0.00131 4 4 1 1 0.01488 0.00245 0.00004 4 4 2 2 0.02809 0.00405 0.00007 4 4 3 1 0.03114 0.00474 0.00009 4 4 3 3 0.05157 0.00725 0.00013 4 4 4 1 0.03464 0.00501 0.00009 4 4 4 2 -0.61314 -0.08287 -0.00149 4 4 4 3 -0.49323 -0.06585 -0.00118 4 4 4 4 831.30492 105.32958 1.89450 5 1 1 1 4.40467 0.78915 0.01419 5 2 1 1 0.06451 0.01081 0.00019 5 2 2 1 0.07677 0.01203 0.00022 5 2 2 2 -3.19464 -0.46811 -0.00842 5 3 1 1 -0.12424 -0.02056 -0.00037 5 3 2 2 -3.42508 -0.49571 -0.00892 5 3 3 1 -0.04275 -0.00654 -0.00012 5 3 3 2 3.86569 0.55261 0.00994 5 3 3 3 -11.37020 -1.60542 -0.02888 5 4 1 1 -0.02139 -0.00336 -0.00006 5 4 2 2 -0.01915 -0.00263 -0.00005 5 4 3 3 -0.01807 -0.00242 -0.00004 5 4 4 3 0.02277 0.00290 0.00005 5 4 4 4 21.87288 2.64038 0.04749 5 5 1 1 1.34580 0.20139 0.00362 5 5 2 1 0.06174 0.00864 0.00016 5 5 2 2 1.30487 0.17077 0.00307 5 5 3 1 -0.09055 -0.01252 -0.00023 5 5 3 2 -0.42902 -0.05546 -0.00100 5 5 3 3 1.81485 0.23171 0.00417 5 5 4 1 0.13214 0.01733 0.00031 5 5 4 2 -0.08298 -0.01018 -0.00018 5 5 4 3 -0.29802 -0.03611 -0.00065 5 5 4 4 2.05506 0.23635 0.00425 5 5 5 1 -5.87676 -0.73452 -0.01321 5 5 5 2 3.17114 0.37066 0.00667 5 5 5 3 12.75135 1.47213 0.02648 5 5 5 4 -23.36162 -2.55980 -0.04604 5 5 5 5 901.52490 94.11336 1.69276 6 1 1 1 9.29113 1.37197 0.02468 6 2 1 1 -0.06565 -0.00907 -0.00016 6 2 2 1 -0.25640 -0.03311 -0.00060 6 2 2 2 0.24909 0.03008 0.00054 6 3 1 1 -1.63101 -0.22246 -0.00400 6 3 2 2 -2.21025 -0.26365 -0.00474 6 3 3 1 -0.10996 -0.01385 -0.00025 6 3 3 2 2.12979 0.25093 0.00451 6 3 3 3 -6.16576 -0.71752 -0.01291 6 4 4 1 0.08216 0.00932 0.00017 6 4 4 3 0.03575 0.00375 0.00007 6 4 4 4 -0.26848 -0.02671 -0.00048 6 5 1 1 -0.78378 -0.09667 -0.00174 6 5 2 2 -0.16032 -0.01729 -0.00031 6 5 3 3 0.16222 0.01707 0.00031 6 5 5 1 0.39459 0.04065 0.00073 6 5 5 2 -0.15706 -0.01513 -0.00027 6 5 5 3 -0.02871 -0.00273 -0.00005 6 5 5 4 0.14472 0.01307 0.00024 6 5 5 5 -4.25652 -0.36623 -0.00659 6 6 1 1 -250.25222 -25.43831 -0.45754 6 6 2 1 -6.02678 -0.57291 -0.01030 6 6 2 2 -3.24782 -0.28873 -0.00519 6 6 3 1 0.08978 0.00843 0.00015 6 6 3 2 -1.09852 -0.09646 -0.00173 6 6 3 3 -0.86549 -0.07506 -0.00135 6 6 4 1 0.03889 0.00347 0.00006 6 6 5 1 -1.72391 -0.14636 -0.00263 6 6 5 2 0.10502 0.00834 0.00015 6 6 5 4 0.04968 0.00370 0.00007 6 6 5 5 -0.59147 -0.04194 -0.00075 6 6 6 1 -64.18640 -4.49147 -0.08079 6 6 6 2 -2.59872 -0.17006 -0.00306 6 6 6 3 -0.98879 -0.06391 -0.00115 6 6 6 4 -0.06034 -0.00370 -0.00007 6 6 6 5 0.22493 0.01315 0.00024 6 6 6 6 11.70046 0.56362 0.01014 7 1 1 1 2.23614 0.31398 0.00565 7 2 1 1 0.22145 0.02908 0.00052 7 2 2 1 -0.38568 -0.04736 -0.00085 7 2 2 2 13.22484 1.51873 0.02732 7 3 1 1 0.19795 0.02567 0.00046 7 3 2 2 15.93151 1.80708 0.03250 7 3 3 1 0.81730 0.09791 0.00176 7 3 3 2 -35.11092 -3.93363 -0.07075 7 3 3 3 51.73593 5.72498 0.10297 7 4 2 2 0.10053 0.01082 0.00019 7 4 3 3 0.11429 0.01200 0.00022 7 4 4 4 0.77431 0.07325 0.00132 7 5 1 1 -0.08108 -0.00951 -0.00017 7 5 2 2 -0.78186 -0.08019 -0.00144 7 5 3 3 -2.65721 -0.26588 -0.00478 7 5 4 4 -0.03778 -0.00341 -0.00006 7 5 5 1 0.25991 0.02546 0.00046 7 5 5 3 0.12847 0.01162 0.00021 7 5 5 4 0.23189 0.01991 0.00036 7 5 5 5 -10.41994 -0.85251 -0.01533 7 6 1 1 -3.43151 -0.33169 -0.00597 7 6 2 2 -1.78182 -0.15063 -0.00271 7 6 3 3 3.76367 0.31039 0.00558 7 6 6 1 -2.64188 -0.17579 -0.00316 7 6 6 2 0.43295 0.02694 0.00048 7 6 6 3 0.44057 0.02708 0.00049 7 6 6 6 -0.68848 -0.03154 -0.00057 7 7 1 1 -1.74079 -0.16000 -0.00288 7 7 2 1 3.05747 0.26281 0.00473 7 7 2 2 -152.60249 -12.26671 -0.22063 7 7 3 1 0.09856 0.00837 0.00015 7 7 3 2 -10.53012 -0.83605 -0.01504 7 7 3 3 -90.62127 -7.10652 -0.12782 7 7 4 2 -0.16491 -0.01243 -0.00022 7 7 4 3 -0.09743 -0.00725 -0.00013 7 7 5 1 0.09143 0.00702 0.00013 7 7 5 2 0.87331 0.06270 0.00113 7 7 5 3 1.23154 0.08733 0.00157 7 7 5 5 0.81052 0.05197 0.00093 7 7 6 1 -0.92768 -0.05870 -0.00106 7 7 6 2 0.70033 0.04144 0.00075 7 7 6 3 0.42685 0.02495 0.00045 7 7 6 5 -0.13865 -0.00733 -0.00013 7 7 6 6 -1.86347 -0.08117 -0.00146 7 7 7 1 -1.68795 -0.10156 -0.00183 7 7 7 2 23.43370 1.31851 0.02372 7 7 7 3 -2.06573 -0.11480 -0.00206 7 7 7 4 -0.04633 -0.00244 -0.00004 7 7 7 5 0.36396 0.01829 0.00033 7 7 7 6 1.48985 0.06171 0.00111 7 7 7 7 -7.45884 -0.29376 -0.00528 8 1 1 1 1.24057 0.17201 0.00309 8 2 1 1 0.40946 0.05309 0.00095 8 2 2 1 0.60437 0.07329 0.00132 8 2 2 2 3.27114 0.37096 0.00667 8 3 1 1 0.03970 0.00508 0.00009 8 3 2 2 -10.52076 -1.17842 -0.02120 8 3 3 1 -0.35744 -0.04229 -0.00076 8 3 3 2 22.70678 2.51212 0.04518 8 3 3 3 -24.00583 -2.62320 -0.04718 8 4 2 2 -0.04309 -0.00458 -0.00008 8 4 3 3 -0.11829 -0.01227 -0.00022 8 4 4 1 0.02757 0.00294 0.00005 8 4 4 2 0.02470 0.00246 0.00004 8 4 4 4 -0.09347 -0.00873 -0.00016 8 5 1 1 0.24988 0.02894 0.00052 8 5 2 2 1.67633 0.16978 0.00305 8 5 3 3 2.94844 0.29133 0.00524 8 5 5 1 0.18611 0.01800 0.00032 8 5 5 2 -0.31640 -0.02862 -0.00051 8 5 5 3 -0.29863 -0.02668 -0.00048 8 5 5 4 -0.38046 -0.03226 -0.00058 8 5 5 5 13.92285 1.12485 0.02023 8 6 1 1 -12.71434 -1.21359 -0.02183 8 6 2 2 12.85000 1.07268 0.01929 8 6 3 3 -2.85530 -0.23253 -0.00418 8 6 5 5 -0.20808 -0.01386 -0.00025 8 6 6 1 -2.01149 -0.13217 -0.00238 8 6 6 2 1.96029 0.12046 0.00217 8 6 6 3 0.92819 0.05633 0.00101 8 6 6 5 0.13133 0.00721 0.00013 8 6 6 6 2.24279 0.10145 0.00182 8 7 1 1 -0.28410 -0.02579 -0.00046 8 7 2 2 -12.21757 -0.96980 -0.01744 8 7 3 3 83.08936 6.43436 0.11573 8 7 6 6 0.48319 0.02078 0.00037 8 7 7 1 0.26511 0.01575 0.00028 8 7 7 2 -3.41566 -0.18978 -0.00341 8 7 7 3 21.59619 1.18517 0.02132 8 7 7 5 0.16812 0.00834 0.00015 8 7 7 6 0.37031 0.01515 0.00027 8 7 7 7 3.94759 0.15353 0.00276 8 8 1 1 -2.64040 -0.23665 -0.00426 8 8 2 1 3.13767 0.26299 0.00473 8 8 2 2 -177.00041 -13.87415 -0.24955 8 8 3 1 -0.63152 -0.05228 -0.00094 8 8 3 2 -12.45587 -0.96435 -0.01735 8 8 3 3 -126.61413 -9.68222 -0.17415 8 8 4 2 -0.17635 -0.01296 -0.00023 8 8 4 3 -0.11972 -0.00869 -0.00016 8 8 5 2 0.43238 0.03027 0.00054 8 8 5 3 1.48594 0.10275 0.00185 8 8 5 5 1.67135 0.10450 0.00188 8 8 6 1 -1.54437 -0.09529 -0.00171 8 8 6 2 -2.98525 -0.17225 -0.00310 8 8 6 3 -0.47409 -0.02702 -0.00049 8 8 6 5 -0.22699 -0.01170 -0.00021 8 8 6 6 -0.72483 -0.03079 -0.00055 8 8 7 1 -0.60338 -0.03540 -0.00064 8 8 7 2 16.21206 0.88950 0.01600 8 8 7 3 -14.61172 -0.79184 -0.01424 8 8 7 5 -0.12330 -0.00604 -0.00011 8 8 7 6 -0.20874 -0.00843 -0.00015 8 8 7 7 5.30312 0.20366 0.00366 8 8 8 1 0.62476 0.03620 0.00065 8 8 8 2 20.68005 1.12045 0.02015 8 8 8 3 18.56366 0.99342 0.01787 8 8 8 5 0.30627 0.01482 0.00027 8 8 8 6 -1.68248 -0.06710 -0.00121 8 8 8 7 -6.16985 -0.23399 -0.00421 8 8 8 8 44.79716 1.67764 0.03017 9 1 1 1 -1.80152 -0.22997 -0.00414 9 2 1 1 -0.03620 -0.00432 -0.00008 9 2 2 1 0.06530 0.00729 0.00013 9 2 2 2 -1.23754 -0.12920 -0.00232 9 3 1 1 0.05186 0.00611 0.00011 9 3 2 2 0.65197 0.06723 0.00121 9 3 3 1 0.02678 0.00292 0.00005 9 3 3 2 -0.75225 -0.07662 -0.00138 9 3 3 3 1.45063 0.14593 0.00262 9 4 1 1 0.05159 0.00577 0.00010 9 4 2 2 0.02726 0.00267 0.00005 9 4 3 3 0.03361 0.00321 0.00006 9 4 4 1 0.03341 0.00328 0.00006 9 4 4 2 -0.04805 -0.00441 -0.00008 9 4 4 3 -0.08647 -0.00784 -0.00014 9 4 4 4 27.35528 2.35277 0.04232 9 5 1 1 -0.28558 -0.03045 -0.00055 9 5 2 2 -0.13668 -0.01275 -0.00023 9 5 3 3 -0.25920 -0.02358 -0.00042 9 5 4 4 -6.53089 -0.53516 -0.00963 9 5 5 1 0.68413 0.06092 0.00110 9 5 5 2 -0.17596 -0.01465 -0.00026 9 5 5 3 0.04662 0.00383 0.00007 9 5 5 4 -9.41864 -0.73530 -0.01323 9 5 5 5 13.02873 0.96906 0.01743 9 6 1 1 -2.82333 -0.24810 -0.00446 9 6 2 2 0.38745 0.02978 0.00054 9 6 3 3 0.23258 0.01744 0.00031 9 6 4 4 0.24539 0.01657 0.00030 9 6 5 5 0.57285 0.03512 0.00063 9 6 6 1 0.07423 0.00449 0.00008 9 6 6 3 0.04455 0.00249 0.00004 9 6 6 4 0.05474 0.00290 0.00005 9 6 6 5 0.06790 0.00343 0.00006 9 6 6 6 1.39317 0.05801 0.00104 9 7 1 1 0.24031 0.02008 0.00036 9 7 2 2 2.84484 0.20789 0.00374 9 7 3 3 -3.22211 -0.22971 -0.00413 9 7 4 4 -0.60762 -0.03902 -0.00070 9 7 5 5 -1.33415 -0.07777 -0.00140 9 7 7 2 0.10150 0.00519 0.00009 9 7 7 3 -0.66368 -0.03353 -0.00060 9 7 7 4 0.09150 0.00439 0.00008 9 7 7 5 -0.59916 -0.02737 -0.00049 9 8 1 1 -0.46427 -0.03831 -0.00069 9 8 2 2 -1.16584 -0.08413 -0.00151 9 8 3 3 4.00940 0.28226 0.00508 9 8 5 5 0.81175 0.04673 0.00084 9 8 6 6 0.05558 0.00217 0.00004 9 8 7 7 -0.36045 -0.01274 -0.00023 9 8 8 2 0.50524 0.02520 0.00045 9 8 8 3 -0.38585 -0.01901 -0.00034 9 8 8 4 0.12851 0.00601 0.00011 9 8 8 5 -0.80112 -0.03569 -0.00064 9 8 8 7 0.48863 0.01706 0.00031 9 8 8 8 0.16604 0.00572 0.00010 9 9 1 1 -0.58883 -0.04473 -0.00080 9 9 2 2 -0.25540 -0.01697 -0.00031 9 9 3 1 0.09082 0.00637 0.00011 9 9 3 3 -0.29692 -0.01924 -0.00035 9 9 4 1 -0.05956 -0.00397 -0.00007 9 9 4 2 0.15974 0.00995 0.00018 9 9 4 3 0.35573 0.02188 0.00039 9 9 4 4 -132.83275 -7.75515 -0.13949 9 9 5 1 0.81735 0.05186 0.00093 9 9 5 2 -0.74649 -0.04429 -0.00080 9 9 5 3 -2.76170 -0.16185 -0.00291 9 9 5 4 23.97613 1.33363 0.02399 9 9 5 5 -189.87435 -10.06220 -0.18098 9 9 6 1 -0.07939 -0.00415 -0.00007 9 9 6 3 0.07444 0.00360 0.00006 9 9 6 4 -0.15250 -0.00699 -0.00013 9 9 6 5 1.67393 0.07311 0.00132 9 9 6 6 -0.16455 -0.00592 -0.00011 9 9 7 1 -0.05641 -0.00281 -0.00005 9 9 7 2 0.27844 0.01295 0.00023 9 9 7 3 0.05126 0.00235 0.00004 9 9 7 4 -0.57313 -0.02498 -0.00045 9 9 7 5 1.62066 0.06731 0.00121 9 9 7 7 0.38308 0.01247 0.00022 9 9 8 2 -0.07659 -0.00352 -0.00006 9 9 8 4 0.64705 0.02785 0.00050 9 9 8 5 -2.72195 -0.11164 -0.00201 9 9 8 7 -0.46093 -0.01482 -0.00027 9 9 8 8 0.11374 0.00361 0.00006 9 9 9 1 0.07342 0.00332 0.00006 9 9 9 2 0.61017 0.02580 0.00046 9 9 9 3 0.28727 0.01200 0.00022 9 9 9 4 -13.43260 -0.53234 -0.00957 9 9 9 5 -19.35247 -0.73070 -0.01314 9 9 9 7 1.94280 0.05749 0.00103 9 9 9 8 -1.65522 -0.04837 -0.00087 9 9 9 9 -34.68283 -0.93303 -0.01678 10 1 1 1 -26.62551 -3.30478 -0.05944 10 2 1 1 -0.52598 -0.06105 -0.00110 10 2 2 1 -0.98803 -0.10725 -0.00193 10 2 2 2 19.42522 1.97193 0.03547 10 3 1 1 0.31235 0.03581 0.00064 10 3 2 2 -16.41646 -1.64602 -0.02961 10 3 3 1 -0.59528 -0.06304 -0.00113 10 3 3 2 5.61167 0.55575 0.01000 10 3 3 3 -1.75190 -0.17137 -0.00308 10 4 2 2 0.03731 0.00355 0.00006 10 4 3 3 -0.13492 -0.01253 -0.00023 10 4 4 1 -0.07311 -0.00697 -0.00013 10 4 4 4 0.62646 0.05239 0.00094 10 5 1 1 0.75974 0.07876 0.00142 10 5 2 2 -0.20346 -0.01845 -0.00033 10 5 3 3 3.06398 0.27101 0.00487 10 5 4 4 -0.20010 -0.01594 -0.00029 10 5 5 1 -0.97504 -0.08443 -0.00152 10 5 5 2 -0.08726 -0.00707 -0.00013 10 5 5 3 0.20223 0.01617 0.00029 10 5 5 4 -0.48627 -0.03691 -0.00066 10 5 5 5 9.04139 0.65389 0.01176 10 6 1 1 24.50053 2.09342 0.03765 10 6 2 2 -11.68698 -0.87331 -0.01571 10 6 3 3 -8.98887 -0.65529 -0.01179 10 6 5 5 -0.73605 -0.04387 -0.00079 10 6 6 1 18.80449 1.10606 0.01989 10 6 6 2 0.16420 0.00903 0.00016 10 6 6 3 -0.48435 -0.02631 -0.00047 10 6 6 5 0.13947 0.00685 0.00012 10 6 6 6 0.10875 0.00440 0.00008 10 7 1 1 3.51270 0.28540 0.00513 10 7 2 2 -58.30139 -4.14268 -0.07451 10 7 3 3 110.63340 7.66918 0.13794 10 7 4 4 -0.07967 -0.00497 -0.00009 10 7 5 5 -0.48221 -0.02733 -0.00049 10 7 6 6 0.86284 0.03322 0.00060 10 7 7 1 0.52890 0.02813 0.00051 10 7 7 2 0.13747 0.00684 0.00012 10 7 7 3 17.22862 0.84637 0.01522 10 7 7 5 -0.26325 -0.01169 -0.00021 10 7 7 6 1.09175 0.03997 0.00072 10 7 7 7 12.75546 0.44407 0.00799 10 8 1 1 -0.65542 -0.05259 -0.00095 10 8 2 2 41.79931 2.93295 0.05275 10 8 3 3 -130.52662 -8.93500 -0.16071 10 8 5 5 -0.51488 -0.02882 -0.00052 10 8 6 6 0.57162 0.02173 0.00039 10 8 7 7 2.03432 0.06994 0.00126 10 8 8 1 0.09306 0.00483 0.00009 10 8 8 2 -10.87268 -0.52733 -0.00948 10 8 8 3 10.20844 0.48903 0.00880 10 8 8 5 -0.71355 -0.03091 -0.00056 10 8 8 6 2.36245 0.08434 0.00152 10 8 8 7 -5.56234 -0.18883 -0.00340 10 8 8 8 -6.08800 -0.20409 -0.00367 10 9 1 1 -3.69891 -0.27321 -0.00491 10 9 2 2 4.78379 0.30902 0.00556 10 9 3 3 6.45944 0.40707 0.00732 10 9 4 4 -3.92126 -0.22260 -0.00400 10 9 5 5 -5.25862 -0.27097 -0.00487 10 9 6 6 0.27913 0.00977 0.00018 10 9 7 7 -0.23754 -0.00752 -0.00014 10 9 8 8 -1.19370 -0.03684 -0.00066 10 9 9 1 0.20328 0.00894 0.00016 10 9 9 2 0.33318 0.01370 0.00025 10 9 9 5 -3.14657 -0.11552 -0.00208 10 9 9 6 0.22580 0.00683 0.00012 10 9 9 7 0.66213 0.01905 0.00034 10 9 9 8 -0.55166 -0.01567 -0.00028 10 9 9 9 0.33730 0.00882 0.00016 10 10 1 1 -45.78249 -3.28813 -0.05914 10 10 2 1 1.56265 0.10496 0.00189 10 10 2 2 -130.43029 -8.19250 -0.14735 10 10 3 1 -2.25743 -0.14976 -0.00269 10 10 3 2 38.85777 2.41072 0.04336 10 10 3 3 -202.93743 -12.43542 -0.22367 10 10 4 2 -0.09627 -0.00567 -0.00010 10 10 4 3 -0.17462 -0.01016 -0.00018 10 10 4 4 -0.09654 -0.00533 -0.00010 10 10 5 1 -0.62540 -0.03752 -0.00067 10 10 5 2 -0.20592 -0.01155 -0.00021 10 10 5 3 2.80589 0.15547 0.00280 10 10 5 5 1.95883 0.09814 0.00177 10 10 6 1 -7.92102 -0.39162 -0.00704 10 10 6 2 0.42090 0.01946 0.00035 10 10 6 3 -0.34340 -0.01568 -0.00028 10 10 6 5 -0.26690 -0.01102 -0.00020 10 10 6 6 1.23280 0.04196 0.00075 10 10 7 1 -0.91158 -0.04286 -0.00077 10 10 7 2 13.48280 0.59278 0.01066 10 10 7 3 5.26205 0.22851 0.00411 10 10 7 5 -0.29092 -0.01142 -0.00021 10 10 7 6 -0.11517 -0.00373 -0.00007 10 10 7 7 26.61516 0.81906 0.01473 10 10 8 1 0.33050 0.01534 0.00028 10 10 8 2 -1.09727 -0.04764 -0.00086 10 10 8 3 -6.29658 -0.27001 -0.00486 10 10 8 5 0.28088 0.01089 0.00020 10 10 8 6 -0.62026 -0.01982 -0.00036 10 10 8 7 -26.71189 -0.81176 -0.01460 10 10 8 8 46.85600 1.40611 0.02529 10 10 9 1 0.54738 0.02339 0.00042 10 10 9 2 -0.23548 -0.00941 -0.00017 10 10 9 4 0.25051 0.00939 0.00017 10 10 9 5 -1.77320 -0.06330 -0.00114 10 10 9 7 1.12506 0.03148 0.00057 10 10 9 8 -0.79391 -0.02193 -0.00039 10 10 9 9 0.43741 0.01113 0.00020 10 10 10 1 8.95776 0.37227 0.00670 10 10 10 2 16.55820 0.64352 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31.77151 0.01780 0.00032 23 23 14 7 -79.67011 -0.04244 -0.00076 23 23 14 8 -8.45864 -0.00445 -0.00008 23 23 14 9 8.10252 0.00392 0.00007 23 23 14 10 -471.76917 -0.22213 -0.00400 23 23 14 11 -63.82713 -0.02841 -0.00051 23 23 14 12 127.09983 0.05094 0.00092 23 23 14 13 28.76946 0.00680 0.00012 23 23 14 14 373.17290 0.06106 0.00110 23 23 15 1 -16.91129 -0.00783 -0.00014 23 23 15 2 -15.52415 -0.00672 -0.00012 23 23 15 4 -7.41239 -0.00301 -0.00005 23 23 15 6 -44.29832 -0.01412 -0.00025 23 23 15 7 186.56238 0.05653 0.00102 23 23 15 8 14.38305 0.00430 0.00008 23 23 15 9 11.71041 0.00323 0.00006 23 23 15 10 1014.63497 0.27178 0.00489 23 23 15 11 150.32565 0.03807 0.00068 23 23 15 12 -185.60467 -0.04232 -0.00076 23 23 15 14 -803.86025 -0.07483 -0.00135 23 23 15 15 1875.96943 0.09934 0.00179 23 23 16 16 -1620.47294 -6.70196 -0.12054 23 23 17 16 -7.19472 -0.02767 -0.00050 23 23 17 17 -2334.06502 -8.34801 -0.15015 23 23 18 16 1.41143 0.00380 0.00007 23 23 18 17 33.47725 0.08384 0.00151 23 23 18 18 761.43567 1.33534 0.02402 23 23 19 16 26.85040 0.06798 0.00122 23 23 19 17 2.41124 0.00568 0.00010 23 23 19 18 380.62973 0.62749 0.01129 23 23 19 19 539.25182 0.83567 0.01503 23 23 20 16 -7.32082 -0.01586 -0.00029 23 23 20 17 20.51289 0.04133 0.00074 23 23 20 18 -328.16207 -0.46299 -0.00833 23 23 20 19 -223.33693 -0.29620 -0.00533 23 23 20 20 865.76764 0.98266 0.01767 23 23 21 16 -46.66262 -0.07323 -0.00132 23 23 21 17 8.60543 0.01256 0.00023 23 23 21 18 43.26239 0.04421 0.00080 23 23 21 19 85.52797 0.08216 0.00148 23 23 21 20 39.62146 0.03257 0.00059 23 23 21 21 1117.11835 0.66525 0.01197 23 23 22 16 70.97490 0.08553 0.00154 23 23 22 17 -53.84069 -0.06034 -0.00109 23 23 22 18 -117.29248 -0.09204 -0.00166 23 23 22 19 -43.41079 -0.03202 -0.00058 23 23 22 20 -239.36780 -0.15112 -0.00272 23 23 22 21 -1572.35382 -0.71901 -0.01293 23 23 22 22 6240.31291 2.19124 0.03941 23 23 23 16 -98.57869 -0.05539 -0.00100 23 23 23 17 -71.71792 -0.03747 -0.00067 23 23 23 18 -147.97257 -0.05414 -0.00097 23 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24 24 17 16 -0.94072 -0.00251 -0.00005 24 24 17 17 -209.83415 -0.52038 -0.00936 24 24 18 17 2.78910 0.00484 0.00009 24 24 18 18 98.45165 0.11972 0.00215 24 24 19 16 3.48109 0.00611 0.00011 24 24 19 17 -1.85484 -0.00303 -0.00005 24 24 19 18 30.75739 0.03516 0.00063 24 24 19 19 58.25385 0.06260 0.00113 24 24 20 16 -1.66093 -0.00250 -0.00004 24 24 20 18 -19.71877 -0.01929 -0.00035 24 24 20 19 -10.78579 -0.00992 -0.00018 24 24 20 20 105.75031 0.08323 0.00150 24 24 21 16 -5.77673 -0.00629 -0.00011 24 24 21 19 31.14629 0.02075 0.00037 24 24 21 20 45.18980 0.02576 0.00046 24 24 21 21 844.54074 0.34872 0.00627 24 24 22 16 13.87873 0.01160 0.00021 24 24 22 17 4.85646 0.00377 0.00007 24 24 22 18 9.19487 0.00500 0.00009 24 24 22 19 -19.53251 -0.00999 -0.00018 24 24 22 20 -101.99393 -0.04465 -0.00080 24 24 22 21 372.49794 0.11811 0.00212 24 24 22 22 711.72057 0.17329 0.00312 24 24 23 16 -14.35993 -0.00559 -0.00010 24 24 23 17 18.57021 0.00673 0.00012 24 24 23 19 173.45768 0.04137 0.00074 24 24 23 20 -104.38053 -0.02130 -0.00038 24 24 23 21 -312.15350 -0.04615 -0.00083 24 24 23 22 236.97295 0.02690 0.00048 24 24 23 23 10101.88766 0.53472 0.00962 24 24 24 16 -8.45566 -0.00274 -0.00005 24 24 24 18 20.92626 0.00442 0.00008 24 24 24 19 102.01669 0.02026 0.00036 24 24 24 20 -39.75581 -0.00676 -0.00012 24 24 24 21 -650.36088 -0.08006 -0.00144 24 24 24 22 -622.94445 -0.05889 -0.00106 24 24 24 23 -30473.57233 -1.34318 -0.02416 24 24 24 24 144025.55259 5.28611 0.09508 Num. of 4th derivatives larger than 0.371D-04: 3205 over 17550 ================================================== Input for POLYMODE ================================================== ***************** cut here for POLYMODE input ***************** 24, 1, 24,***,***, 0,396, 5, 0 SCF-CI Input generated by DiNa 1, 1, 0.218009D-07 / 2, 2, 0.218187D-07 / 3, 3, 0.453452D-07 / 4, 4, 0.208301D-06 / 5, 5, 0.905805D-06 / 6, 6, 0.959377D-06 / 7, 7, 0.275928D-05 / 8, 8, 0.750028D-05 / 9, 9, 0.100237D-04 / 10,10, 0.114154D-04 / 11,11, 0.142836D-04 / 12,12, 0.159793D-04 / 13,13, 0.186859D-04 / 14,14, 0.222447D-04 / 15,15, 0.233935D-04 / 16,16, 0.239298D-04 / 17,17, 0.286127D-04 / 18,18, 0.620085D-04 / 19,19, 0.752606D-04 / 20,20, 0.927500D-04 / 21,21, 0.974525D-04 / 22,22, 0.995322D-04 / 23,23, 0.127414D-03 / 24,24, 0.133090D-03 / 1, 1, 2, -.330814D-09 / 4, 4, 4, -.121821D-08 / 1, 1, 5, -.602834D-09 / 2, 2, 5, 0.483793D-09 / 1, 3, 5, -.201297D-08 / 3, 3, 5, 0.101520D-08 / 4, 4, 5, -.464593D-09 / 2, 5, 5, -.924844D-09 / 4, 5, 5, -.424974D-08 / 5, 5, 5, 0.232644D-08 / 3, 4, 6, 0.623806D-09 / 1, 5, 6, 0.669883D-08 / 3, 5, 6, -.146002D-08 / 5, 6, 6, 0.109395D-08 / 1, 4, 7, -.973626D-09 / 3, 4, 7, -.178574D-08 / 1, 5, 7, 0.196394D-07 / 3, 5, 7, -.345080D-08 / 4, 6, 7, -.189608D-08 / 2, 7, 7, 0.149247D-08 / 4, 7, 7, -.173020D-07 / 5, 7, 7, 0.227894D-08 / 1, 1, 8, -.402359D-09 / 2, 2, 8, 0.183904D-08 / 1, 3, 8, -.573328D-09 / 3, 3, 8, 0.361872D-08 / 2, 4, 8, -.257337D-08 / 4, 4, 8, 0.142280D-08 / 2, 5, 8, -.106118D-08 / 4, 5, 8, -.240634D-08 / 5, 5, 8, -.183055D-08 / 1, 6, 8, -.634985D-09 / 3, 6, 8, -.869134D-08 / 6, 6, 8, 0.839629D-08 / 1, 7, 8, 0.877323D-08 / 3, 7, 8, -.249043D-08 / 6, 7, 8, -.583475D-08 / 7, 7, 8, -.679204D-08 / 2, 8, 8, 0.165037D-08 / 4, 8, 8, -.278097D-08 / 5, 8, 8, -.679378D-08 / 8, 8, 8, 0.600333D-07 / 1, 2, 9, -.151713D-08 / 2, 3, 9, -.424774D-08 / 1, 4, 9, 0.874919D-09 / 3, 4, 9, 0.240174D-08 / 1, 5, 9, 0.102527D-08 / 2, 6, 9, -.226342D-07 / 4, 6, 9, 0.163827D-07 / 5, 6, 9, 0.591179D-08 / 2, 7, 9, 0.851965D-08 / 4, 7, 9, -.113848D-07 / 5, 7, 9, -.444980D-08 / 1, 8, 9, 0.186664D-08 / 3, 8, 9, 0.448644D-08 / 6, 8, 9, 0.525896D-08 / 7, 8, 9, -.796742D-09 / 2, 9, 9, 0.251351D-09 / 5, 9, 9, -.724700D-09 / 8, 9, 9, 0.291298D-08 / 1, 1,10, -.199821D-08 / 2, 2,10, -.144327D-07 / 1, 3,10, -.252738D-08 / 3, 3,10, -.458626D-09 / 2, 4,10, 0.229117D-07 / 4, 4,10, -.907750D-08 / 2, 5,10, 0.666702D-08 / 4, 5,10, -.556518D-08 / 5, 5,10, -.143859D-08 / 3, 6,10, -.503969D-09 / 6, 6,10, 0.107203D-07 / 3, 7,10, -.658764D-09 / 6, 7,10, -.109622D-07 / 7, 7,10, -.315058D-08 / 4, 8,10, 0.102724D-08 / 5, 8,10, -.361404D-08 / 8, 8,10, 0.558483D-07 / 1, 9,10, -.918462D-09 / 3, 9,10, -.160460D-08 / 6, 9,10, -.484944D-08 / 7, 9,10, -.112459D-08 / 9, 9,10, 0.435907D-07 / 5,10,10, 0.188451D-08 / 8,10,10, -.575352D-07 / 10,10,10, 0.876734D-07 / 1, 1,11, -.151795D-08 / 2, 2,11, 0.208588D-08 / 1, 3,11, -.101059D-07 / 3, 3,11, -.259519D-08 / 2, 4,11, -.307992D-08 / 4, 4,11, 0.298871D-09 / 4, 5,11, 0.516641D-09 / 5, 5,11, 0.143894D-08 / 1, 6,11, -.350654D-08 / 3, 6,11, -.413175D-08 / 6, 6,11, -.225641D-07 / 1, 7,11, 0.374074D-08 / 3, 7,11, -.465673D-08 / 6, 7,11, 0.151538D-07 / 7, 7,11, 0.184280D-08 / 2, 8,11, 0.220940D-08 / 5, 8,11, 0.828227D-08 / 8, 8,11, -.127944D-06 / 1, 9,11, 0.168587D-08 / 3, 9,11, 0.140870D-08 / 6, 9,11, 0.447662D-07 / 7, 9,11, -.142208D-07 / 9, 9,11, -.258312D-07 / 2,10,11, -.366692D-08 / 4,10,11, 0.154070D-08 / 5,10,11, 0.125606D-08 / 8,10,11, -.669463D-08 / 10,10,11, -.135478D-07 / 4,11,11, -.561174D-09 / 5,11,11, -.377876D-09 / 8,11,11, 0.491625D-07 / 10,11,11, 0.751168D-07 / 11,11,11, -.129111D-07 / 1, 1,12, -.401626D-08 / 2, 2,12, -.372147D-09 / 1, 3,12, -.363505D-07 / 3, 3,12, 0.882555D-08 / 4, 5,12, 0.211885D-07 / 5, 5,12, -.924708D-08 / 1, 6,12, 0.707567D-07 / 3, 6,12, -.179497D-07 / 6, 6,12, -.352452D-08 / 1, 7,12, 0.159975D-06 / 3, 7,12, -.463022D-07 / 7, 7,12, -.899910D-08 / 2, 8,12, -.117156D-08 / 4, 8,12, 0.635297D-08 / 5, 8,12, 0.293580D-08 / 8, 8,12, -.655962D-08 / 1, 9,12, 0.630797D-08 / 6, 9,12, -.868834D-09 / 7, 9,12, 0.114188D-08 / 2,10,12, 0.165715D-08 / 4,10,12, -.536789D-09 / 5,10,12, 0.379189D-08 / 8,10,12, -.100486D-08 / 10,10,12, -.160584D-08 / 2,11,12, -.675316D-09 / 4,11,12, 0.831382D-09 / 5,11,12, -.207792D-08 / 8,11,12, 0.826252D-08 / 10,11,12, -.355609D-08 / 11,11,12, -.501018D-08 / 4,12,12, -.574096D-08 / 5,12,12, 0.180856D-07 / 8,12,12, 0.290066D-08 / 11,12,12, 0.303696D-09 / 12,12,12, 0.547919D-08 / 1, 2,13, 0.859405D-08 / 2, 3,13, 0.364817D-07 / 1, 4,13, -.704398D-08 / 3, 4,13, -.285980D-07 / 1, 5,13, -.205290D-08 / 3, 5,13, -.103817D-07 / 2, 6,13, -.188470D-07 / 4, 6,13, 0.154904D-07 / 5, 6,13, 0.644071D-08 / 2, 7,13, 0.148626D-07 / 4, 7,13, -.145632D-07 / 5, 7,13, -.633540D-08 / 1, 8,13, 0.750595D-08 / 3, 8,13, 0.136883D-07 / 6, 8,13, -.299222D-07 / 7, 8,13, 0.168167D-07 / 4, 9,13, 0.125189D-08 / 5, 9,13, -.442835D-08 / 8, 9,13, 0.677365D-07 / 1,10,13, -.329751D-08 / 3,10,13, -.927717D-09 / 6,10,13, 0.229436D-07 / 7,10,13, -.127858D-07 / 9,10,13, 0.140844D-07 / 1,11,13, -.146061D-08 / 3,11,13, -.100594D-07 / 6,11,13, 0.520324D-07 / 7,11,13, -.243851D-07 / 9,11,13, -.283433D-07 / 1,12,13, 0.181068D-08 / 6,12,13, -.162046D-08 / 7,12,13, 0.200221D-08 / 9,12,13, 0.145459D-08 / 2,13,13, 0.281264D-09 / 4,13,13, 0.436608D-09 / 5,13,13, -.148282D-08 / 8,13,13, 0.334885D-07 / 10,13,13, 0.740122D-07 / 11,13,13, -.256170D-07 / 12,13,13, -.135359D-08 / 1, 1,14, 0.220923D-08 / 2, 2,14, -.383882D-08 / 1, 3,14, 0.179602D-07 / 3, 3,14, 0.366262D-07 / 2, 4,14, 0.574722D-08 / 4, 4,14, -.292828D-08 / 2, 5,14, 0.332940D-08 / 4, 5,14, -.193836D-08 / 5, 5,14, 0.423187D-08 / 1, 6,14, 0.132505D-07 / 3, 6,14, 0.489371D-07 / 6, 6,14, 0.218236D-07 / 1, 7,14, -.148594D-08 / 3, 7,14, -.608493D-08 / 6, 7,14, 0.268067D-08 / 7, 7,14, 0.105357D-07 / 2, 8,14, -.808445D-08 / 4, 8,14, 0.667217D-08 / 5, 8,14, 0.161985D-08 / 8, 8,14, 0.822545D-08 / 1, 9,14, -.104855D-08 / 3, 9,14, -.754357D-08 / 6, 9,14, -.334970D-08 / 7, 9,14, -.724058D-09 / 9, 9,14, 0.321658D-07 / 2,10,14, -.311126D-08 / 4,10,14, 0.206196D-08 / 8,10,14, 0.156233D-07 / 10,10,14, -.454327D-07 / 2,11,14, -.803005D-08 / 4,11,14, 0.817869D-08 / 8,11,14, 0.148139D-07 / 10,11,14, 0.226279D-07 / 11,11,14, 0.370072D-07 / 4,12,14, -.781506D-09 / 5,12,14, -.137052D-07 / 8,12,14, -.197344D-08 / 10,12,14, 0.793474D-09 / 11,12,14, -.782897D-09 / 12,12,14, 0.349527D-08 / 3,13,14, 0.908028D-09 / 6,13,14, -.490706D-08 / 7,13,14, 0.508629D-08 / 9,13,14, -.841265D-07 / 13,13,14, 0.265941D-07 / 5,14,14, 0.115039D-08 / 8,14,14, -.149129D-07 / 10,14,14, 0.615802D-07 / 11,14,14, -.663110D-08 / 12,14,14, -.195141D-08 / 14,14,14, -.312134D-07 / 1, 1,15, 0.341811D-08 / 2, 2,15, -.401234D-08 / 1, 3,15, 0.250554D-08 / 3, 3,15, -.743386D-08 / 2, 4,15, 0.669800D-08 / 4, 4,15, -.215302D-08 / 2, 5,15, 0.175955D-08 / 4, 5,15, -.195964D-08 / 5, 5,15, -.313274D-08 / 3, 6,15, -.110992D-07 / 6, 6,15, -.535217D-08 / 1, 7,15, 0.251538D-08 / 3, 7,15, 0.850915D-08 / 6, 7,15, 0.651388D-09 / 7, 7,15, -.504819D-08 / 2, 8,15, -.828476D-08 / 4, 8,15, 0.634425D-08 / 5, 8,15, 0.198253D-08 / 8, 8,15, 0.765847D-08 / 1, 9,15, -.131905D-07 / 3, 9,15, -.205308D-07 / 6, 9,15, -.448513D-08 / 7, 9,15, -.659508D-08 / 9, 9,15, 0.426260D-07 / 2,10,15, -.279143D-08 / 4,10,15, 0.248596D-08 / 5,10,15, 0.271173D-08 / 8,10,15, -.190250D-07 / 10,10,15, -.134206D-08 / 2,11,15, -.133959D-07 / 4,11,15, 0.106315D-07 / 5,11,15, 0.676148D-08 / 8,11,15, -.339929D-07 / 10,11,15, -.809879D-07 / 11,11,15, -.524076D-07 / 2,12,15, 0.816760D-09 / 5,12,15, 0.109263D-07 / 10,12,15, 0.117560D-08 / 11,12,15, 0.180482D-08 / 12,12,15, -.260647D-08 / 1,13,15, 0.217020D-08 / 3,13,15, -.562060D-09 / 6,13,15, -.104734D-07 / 7,13,15, 0.519071D-08 / 9,13,15, -.555502D-07 / 13,13,15, 0.314145D-07 / 2,14,15, 0.216561D-08 / 4,14,15, -.294194D-08 / 5,14,15, -.267932D-08 / 8,14,15, 0.263194D-07 / 10,14,15, -.264714D-07 / 11,14,15, 0.138102D-07 / 12,14,15, 0.262880D-08 / 14,14,15, 0.193638D-07 / 5,15,15, 0.635768D-09 / 8,15,15, 0.417245D-08 / 10,15,15, 0.103066D-07 / 11,15,15, -.205691D-07 / 12,15,15, -.114812D-08 / 14,15,15, -.476627D-07 / 15,15,15, -.272529D-07 / 1, 2,16, -.490048D-08 / 2, 3,16, -.296807D-07 / 1, 4,16, 0.298013D-08 / 3, 4,16, 0.235652D-07 / 3, 5,16, 0.777583D-08 / 2, 6,16, -.115583D-07 / 4, 6,16, 0.879297D-08 / 5, 6,16, 0.118195D-08 / 2, 7,16, 0.231128D-08 / 5, 7,16, -.331370D-08 / 1, 8,16, -.125534D-08 / 3, 8,16, -.154635D-07 / 6, 8,16, -.182866D-08 / 7, 8,16, 0.137184D-08 / 2, 9,16, -.192269D-07 / 4, 9,16, 0.142866D-07 / 5, 9,16, 0.924574D-08 / 8, 9,16, -.649443D-07 / 1,10,16, 0.997687D-09 / 3,10,16, -.576049D-08 / 6,10,16, -.132956D-07 / 7,10,16, 0.649036D-08 / 9,10,16, 0.106702D-07 / 1,11,16, 0.336276D-08 / 3,11,16, -.631697D-08 / 6,11,16, -.117309D-07 / 7,11,16, 0.117272D-07 / 9,11,16, -.103092D-06 / 3,12,16, 0.251387D-08 / 6,12,16, 0.405504D-08 / 7,12,16, 0.340635D-08 / 9,12,16, 0.903656D-09 / 2,13,16, 0.651808D-08 / 4,13,16, -.396676D-08 / 5,13,16, -.313035D-08 / 8,13,16, 0.175994D-07 / 10,13,16, -.272915D-07 / 11,13,16, 0.102754D-06 / 12,13,16, -.186033D-08 / 1,14,16, 0.183359D-08 / 6,14,16, -.820556D-08 / 9,14,16, -.135388D-07 / 13,14,16, 0.165049D-07 / 3,15,16, 0.555156D-08 / 6,15,16, 0.214329D-07 / 7,15,16, -.701303D-08 / 9,15,16, -.329471D-08 / 13,15,16, 0.582415D-07 / 4,16,16, 0.239784D-09 / 5,16,16, 0.185992D-08 / 8,16,16, -.650799D-08 / 10,16,16, 0.194259D-07 / 11,16,16, 0.127859D-07 / 12,16,16, -.439727D-08 / 14,16,16, -.836629D-08 / 15,16,16, 0.112600D-06 / 1, 1,17, -.386902D-08 / 2, 2,17, 0.520979D-08 / 1, 3,17, -.169631D-07 / 3, 3,17, -.226468D-07 / 2, 4,17, -.885308D-08 / 4, 4,17, 0.392551D-08 / 2, 5,17, -.971195D-09 / 1, 6,17, 0.183156D-07 / 3, 6,17, 0.509465D-07 / 6, 6,17, -.507077D-07 / 1, 7,17, -.126464D-07 / 3, 7,17, -.350501D-07 / 6, 7,17, 0.561375D-07 / 7, 7,17, -.244132D-07 / 2, 8,17, -.576648D-07 / 4, 8,17, 0.470042D-07 / 5, 8,17, 0.579179D-08 / 8, 8,17, 0.167786D-06 / 1, 9,17, -.118326D-07 / 3, 9,17, -.288838D-07 / 6, 9,17, 0.598549D-07 / 7, 9,17, -.290197D-07 / 9, 9,17, -.510289D-07 / 2,10,17, -.104898D-07 / 4,10,17, 0.795369D-08 / 5,10,17, 0.262329D-08 / 8,10,17, -.215612D-07 / 10,10,17, 0.281587D-07 / 2,11,17, 0.156319D-07 / 4,11,17, -.122756D-07 / 5,11,17, -.191777D-08 / 8,11,17, -.850683D-07 / 10,11,17, 0.701381D-08 / 11,11,17, 0.180298D-07 / 2,12,17, 0.211539D-08 / 4,12,17, -.511261D-09 / 5,12,17, -.831558D-09 / 8,12,17, -.152908D-07 / 10,12,17, 0.898570D-09 / 11,12,17, 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10,25, 7, -.941455D-01 / 10,25, 9, -.631002D-01 / 11,25, 1, -.402277D-01 / 11,25, 3, -.402113D+00 / 11,25, 6, -.231453D+00 / 11,25, 7, 0.180551D-01 / 11,25, 9, 0.111816D+00 / 12,25, 1, -.210187D+00 / 12,25, 3, 0.216915D+00 / 12,25, 6, -.265363D+00 / 12,25, 7, -.638576D+00 / 12,25, 9, -.175794D-01 / 13,25, 2, -.427095D-01 / 13,25, 4, 0.337207D-01 / 13,25, 5, -.204641D-02 / 13,25, 8, 0.269003D+00 / 13,25,10, -.304461D+00 / 13,25,11, 0.137999D+00 / 13,25,12, -.220275D-02 / 14,25, 1, -.253943D-01 / 14,25, 3, -.338825D-01 / 14,25, 6, 0.462261D-02 / 14,25, 7, -.294122D-01 / 14,25, 9, 0.110860D+00 / 14,25,13, -.172407D+00 / 15,25, 1, 0.878022D-01 / 15,25, 3, 0.251860D+00 / 15,25, 6, 0.120021D+00 / 15,25, 7, 0.227325D-01 / 15,25, 9, -.367243D+00 / 15,25,13, 0.326721D+00 / 16,25, 2, 0.129866D+00 / 16,25, 4, -.105788D+00 / 16,25, 5, -.361247D-01 / 16,25, 8, 0.138242D+00 / 16,25,10, 0.166291D+00 / 16,25,11, 0.414534D+00 / 16,25,12, -.171518D-01 / 16,25,14, 0.521141D+00 / 16,25,15, -.144302D+00 / 17,25, 1, -.375942D-01 / 17,25, 3, -.151460D+00 / 17,25, 6, 0.155190D+00 / 17,25, 7, -.902471D-01 / 17,25, 9, -.156283D+00 / 17,25,13, -.157589D+00 / 17,25,16, 0.192922D-01 / 18,25, 1, -.333217D-02 / 18,25, 3, 0.871884D-01 / 18,25, 6, -.139922D+00 / 18,25, 7, -.326813D+00 / 18,25, 9, -.972756D-02 / 18,25,16, 0.136871D-01 / 19,25, 1, -.845428D+00 / 19,25, 3, 0.220293D+00 / 19,25, 6, 0.130174D-01 / 19,25, 7, 0.176212D-01 / 19,25,13, -.139064D-02 / 19,25,16, -.309311D-02 / 20,25, 1, 0.131849D-01 / 20,25, 3, -.603665D-01 / 20,25, 6, -.691643D-01 / 20,25, 7, 0.320454D-01 / 20,25, 9, -.261372D+00 / 20,25,13, 0.202370D+00 / 20,25,16, -.212810D-01 / 21,25, 1, -.498712D-02 / 21,25, 3, -.262676D+00 / 21,25, 6, -.219681D+00 / 21,25, 7, 0.776488D-01 / 21,25, 9, -.548929D+00 / 21,25,13, 0.434628D+00 / 21,25,16, -.227930D+00 / 22,25, 2, -.733143D-01 / 22,25, 4, 0.564608D-01 / 22,25, 5, 0.229171D-01 / 22,25, 8, -.549633D-01 / 22,25,10, -.898551D-01 / 22,25,11, -.180799D+00 / 22,25,12, 0.329186D-02 / 22,25,14, 0.791886D+00 / 22,25,15, 0.419218D+00 / 22,25,17, -.828865D-01 / 22,25,18, -.574111D-02 / 22,25,20, -.237941D-01 / 22,25,21, -.317091D-01 / 23,25, 1, 0.171577D-01 / 23,25, 3, -.184726D+00 / 23,25, 6, 0.343557D+00 / 23,25, 7, -.186587D+00 / 23,25, 9, 0.542685D+00 / 23,25,13, 0.590593D+00 / 23,25,16, -.107362D+00 / 23,25,22, 0.913622D-02 / 24,25, 2, 0.551223D-01 / 24,25, 4, -.448736D-01 / 24,25, 5, -.952341D-02 / 24,25, 8, -.202913D+00 / 24,25,10, -.352745D-01 / 24,25,11, -.284557D-01 / 24,25,12, 0.139144D-01 / 24,25,14, 0.745748D-01 / 24,25,15, 0.166133D-01 / 24,25,17, 0.917924D+00 / 24,25,20, 0.417881D-02 / 24,25,23, 0.230513D-01 / 2,25, 1, 0.282007D+00 / 3,25, 2, 0.149763D+00 / 4,25, 1, -.195012D+00 / 4,25, 3, -.624783D-01 / 5,25, 1, 0.577052D+00 / 5,25, 3, -.198415D+00 / 6,25, 2, -.197989D-01 / 6,25, 4, 0.576241D-01 / 6,25, 5, -.810548D-01 / 7,25, 2, -.374934D-01 / 7,25, 4, 0.172309D+00 / 7,25, 5, -.167356D+00 / 8,25, 1, 0.663747D-01 / 8,25, 3, 0.936703D-01 / 8,25, 6, -.256717D+00 / 8,25, 7, 0.136171D+00 / 9,25, 2, -.197803D-01 / 9,25, 4, 0.251226D-01 / 9,25, 5, -.103073D-01 / 9,25, 8, 0.245902D+00 / 10,25, 1, -.703625D-01 / 10,25, 3, -.331944D-01 / 10,25, 6, -.546482D-01 / 10,25, 7, -.203224D-01 / 10,25, 9, -.764870D-01 / 11,25, 1, -.569529D-01 / 11,25, 3, -.147104D+00 / 11,25, 6, -.307287D-01 / 11,25, 7, -.351502D-01 / 11,25, 9, -.887785D-01 / 12,25, 1, 0.557002D+00 / 12,25, 3, -.835425D-01 / 12,25, 6, -.108030D+00 / 12,25, 7, -.268533D+00 / 12,25, 9, 0.521727D-02 / 13,25, 2, 0.191745D+00 / 13,25, 4, -.147347D+00 / 13,25, 5, -.612172D-01 / 13,25, 8, 0.225963D+00 / 13,25,10, -.119118D+00 / 13,25,11, -.334401D+00 / 13,25,12, 0.867453D-02 / 14,25, 1, 0.681467D-01 / 14,25, 3, 0.279823D+00 / 14,25, 6, 0.212036D+00 / 14,25, 7, -.209759D-01 / 14,25, 9, -.222019D-01 / 14,25,13, -.330329D-01 / 15,25, 1, 0.437835D-01 / 15,25, 3, 0.137726D-01 / 15,25, 6, -.242876D-01 / 15,25, 7, 0.245654D-01 / 15,25, 9, -.234095D+00 / 15,25,13, 0.943101D-01 / 16,25, 2, -.859382D-01 / 16,25, 4, 0.653811D-01 / 16,25, 5, 0.253643D-01 / 16,25, 8, -.614596D-01 / 16,25,10, 0.745822D-02 / 16,25,11, 0.372744D-01 / 16,25,12, -.710774D-02 / 16,25,14, 0.203835D+00 / 16,25,15, 0.267723D+00 / 17,25, 1, -.793497D-01 / 17,25, 3, -.213124D+00 / 17,25, 6, 0.263767D+00 / 17,25, 7, -.168092D+00 / 17,25, 9, -.237799D+00 / 17,25,13, -.155603D+00 / 17,25,16, 0.393150D-01 / 18,25, 1, -.607545D-01 / 18,25, 3, -.198761D+00 / 18,25, 6, 0.352375D+00 / 18,25, 7, 0.823772D+00 / 18,25, 9, 0.275199D-01 / 18,25,13, 0.329189D-02 / 18,25,16, -.923451D-02 / 19,25, 1, -.401815D+00 / 19,25, 3, 0.112137D+00 / 19,25, 6, -.390008D-02 / 19,25, 7, -.167204D-01 / 19,25, 9, -.118097D-02 / 19,25,16, -.114079D-02 / 20,25, 1, 0.175553D+00 / 20,25, 3, 0.638456D+00 / 20,25, 6, 0.392735D+00 / 20,25, 7, -.231208D-02 / 20,25, 9, -.281831D+00 / 20,25,13, 0.300374D+00 / 20,25,16, 0.429474D+00 / 21,25, 1, 0.886370D-01 / 21,25, 3, 0.363937D+00 / 21,25, 6, 0.223311D+00 / 21,25, 7, -.255097D-01 / 21,25, 9, 0.100540D+00 / 21,25,13, -.231353D+00 / 21,25,16, -.744570D+00 / 22,25, 2, -.862653D-01 / 22,25, 4, 0.670683D-01 / 22,25, 5, 0.286372D-01 / 22,25, 8, -.129094D+00 / 22,25,10, -.104836D+00 / 22,25,11, -.483502D+00 / 22,25,12, 0.201007D-01 / 22,25,14, 0.365311D-01 / 22,25,15, -.729330D+00 / 22,25,17, -.251485D-01 / 22,25,18, -.405287D-02 / 22,25,20, -.247959D-01 / 22,25,21, 0.344962D-01 / 23,25, 1, 0.884316D-01 / 23,25, 3, 0.384877D+00 / 23,25, 6, -.631772D+00 / 23,25, 7, 0.348602D+00 / 23,25, 9, 0.220251D+00 / 23,25,13, 0.157081D+00 / 23,25,16, -.104362D-01 / 23,25,22, 0.755319D-02 / 24,25, 2, 0.784410D-01 / 24,25, 4, -.718137D-01 / 24,25, 5, 0.348259D-02 / 24,25, 8, -.752540D+00 / 24,25,10, -.855683D-01 / 24,25,11, 0.282599D+00 / 24,25,12, 0.238613D-01 / 24,25,14, 0.180592D-02 / 24,25,15, -.431628D-01 / 24,25,17, -.333119D+00 / 24,25,18, -.946116D-02 / 24,25,20, -.517010D-02 / 24,25,23, 0.804475D-02 / 3,25, 1, 0.631086D-01 / 4,25, 2, 0.270825D+00 / 5,25, 2, 0.108133D+00 / 5,25, 4, 0.162894D+00 / 6,25, 1, -.885146D-02 / 6,25, 3, 0.232630D-01 / 7,25, 1, 0.105026D-01 / 7,25, 3, -.354797D-01 / 7,25, 6, -.205011D-01 / 8,25, 2, -.134535D+00 / 8,25, 4, 0.112396D+00 / 8,25, 5, 0.338916D-01 / 9,25, 1, 0.463215D-01 / 9,25, 3, 0.108931D+00 / 9,25, 6, 0.645404D+00 / 9,25, 7, -.257623D+00 / 10,25, 2, 0.661450D+00 / 10,25, 4, -.522928D+00 / 10,25, 5, -.181502D+00 / 10,25, 8, 0.220321D-01 / 11,25, 2, -.664924D-01 / 11,25, 4, 0.544580D-01 / 11,25, 5, 0.249111D-01 / 11,25, 8, -.140346D+00 / 11,25,10, 0.334652D+00 / 12,25, 2, -.169885D-01 / 12,25, 4, -.213626D-01 / 12,25, 5, -.112141D-01 / 12,25, 8, 0.351775D-02 / 12,25,10, -.290224D-01 / 12,25,11, 0.216574D-02 / 13,25, 1, -.122439D+00 / 13,25, 3, -.509050D+00 / 13,25, 6, 0.280235D+00 / 13,25, 7, -.232261D+00 / 13,25, 9, 0.201255D-01 / 14,25, 2, 0.965718D-01 / 14,25, 4, -.730144D-01 / 14,25, 5, -.238840D-01 / 14,25, 8, 0.147366D+00 / 14,25,10, 0.744827D-01 / 14,25,11, 0.295909D+00 / 14,25,12, -.245919D-01 / 15,25, 2, 0.879092D-01 / 15,25, 4, -.691310D-01 / 15,25, 5, -.344369D-01 / 15,25, 8, 0.137600D+00 / 15,25,10, 0.532653D-01 / 15,25,11, 0.362647D+00 / 15,25,12, -.608888D-02 / 15,25,14, -.579246D+00 / 16,25, 1, 0.445772D-01 / 16,25, 3, 0.327692D+00 / 16,25, 6, 0.135535D+00 / 16,25, 7, -.143120D-01 / 16,25, 9, 0.344709D+00 / 16,25,13, -.285719D+00 / 17,25, 2, -.994287D-01 / 17,25, 4, 0.881615D-01 / 17,25, 5, 0.109859D-02 / 17,25, 8, 0.729458D+00 / 17,25,10, 0.160211D+00 / 17,25,11, -.287569D+00 / 17,25,12, -.224543D-01 / 17,25,14, -.348688D-01 / 17,25,15, -.436408D-01 / 18,25, 2, 0.170397D+00 / 18,25, 4, -.836688D-01 / 18,25, 5, 0.617122D+00 / 18,25,10, -.261156D-02 / 18,25,11, -.107992D-01 / 18,25,12, -.757086D+00 / 18,25,14, -.115641D-02 / 18,25,15, -.144378D-01 / 18,25,17, -.423970D-02 / 19,25, 2, 0.157715D+00 / 19,25, 4, -.732575D-01 / 19,25, 5, 0.732156D+00 / 19,25, 8, 0.492363D-01 / 19,25,10, 0.899606D-02 / 19,25,11, 0.172479D-01 / 19,25,12, 0.650796D+00 / 19,25,15, 0.392341D-02 / 19,25,17, -.143694D-02 / 19,25,18, 0.121463D-01 / 20,25, 2, -.192274D+00 / 20,25, 4, 0.156199D+00 / 20,25, 5, 0.730410D-01 / 20,25, 8, -.288703D+00 / 20,25,10, -.144004D+00 / 20,25,11, -.705111D+00 / 20,25,12, 0.109105D-01 / 20,25,14, -.319349D+00 / 20,25,15, 0.360351D+00 / 20,25,17, -.506632D-01 / 20,25,18, 0.101054D-01 / 21,25, 2, -.153639D-01 / 21,25, 4, 0.932478D-02 / 21,25, 5, 0.595351D-02 / 21,25, 8, 0.305636D-02 / 21,25,10, -.517400D-01 / 21,25,11, -.105181D+00 / 21,25,12, 0.191527D-02 / 21,25,14, 0.546057D+00 / 21,25,15, -.373164D+00 / 21,25,17, -.399534D-01 / 21,25,18, -.899547D-02 / 21,25,20, -.324877D-01 / 22,25, 1, 0.788044D-01 / 22,25, 3, 0.187825D+00 / 22,25, 6, 0.886526D-01 / 22,25, 7, 0.203724D-01 / 22,25, 9, -.278956D+00 / 22,25,13, 0.164658D+00 / 22,25,16, -.397018D+00 / 23,25, 2, -.661544D-01 / 23,25, 4, 0.584402D-01 / 23,25, 5, -.158502D-02 / 23,25, 8, 0.519081D+00 / 23,25,10, 0.681184D-01 / 23,25,11, -.169555D+00 / 23,25,12, -.153893D-01 / 23,25,14, -.349163D-01 / 23,25,15, 0.197066D-01 / 23,25,17, -.152158D+00 / 23,25,18, 0.584202D-02 / 23,25,20, 0.513916D-02 / 23,25,21, 0.303350D-02 / 24,25, 1, -.584644D-01 / 24,25, 3, -.150234D+00 / 24,25, 6, 0.235879D+00 / 24,25, 7, -.133356D+00 / 24,25, 9, -.340895D+00 / 24,25,13, -.312210D+00 / 24,25,16, 0.489898D-01 / 24,25,22, -.399292D-02 / ***************** cut here for POLYMODE input ***************** ================================================== Inertia Moments Derivatives w.r.t. Normal Modes ================================================== Units: amu^1/2.Ang Ixx Ixy Iyy Ixz Iyz Izz Q( 1) 2.45108 -0.44999 2.11180 0.00000 0.00000 0.86794 Q( 2) 2.44559 -0.55099 1.52327 0.00000 -0.00000 0.21004 Q( 3) 1.08119 -0.00655 2.89325 0.00000 0.00000 2.51552 Q( 4) 2.15390 1.05142 0.42959 0.00000 0.00000 2.58034 Q( 5) 0.38676 -0.92573 2.48469 0.00000 0.00000 2.91033 Q( 6) 0.05869 -0.80465 -1.43431 -0.00000 0.00000 1.27992 Q( 7) 0.76319 1.33926 0.30311 0.00000 -0.00000 -1.24334 Q( 8) -0.67150 -0.36793 1.28694 -0.00000 0.00000 -1.05770 Q( 9) 1.27319 -0.86977 -1.23392 -0.00000 -0.00000 0.07086 Q( 10) 2.85993 -1.21400 -0.87545 -0.00000 -0.00000 1.02317 Q( 11) -7.85762 -2.52800 -0.81746 0.00000 0.00000 -8.61742 Q( 12) 0.73139 -0.19773 0.24489 0.00000 0.00000 1.44381 Q( 13) 0.70919 -3.36871 -2.32216 -0.00000 0.00000 -1.63280 Q( 14) 1.18624 -4.97937 21.39971 -0.00000 -0.00000 22.59830 Q( 15) -1.46921 5.11525 18.99233 -0.00021 0.00005 17.52385 Q( 16) -0.00000 0.00000 0.00000 -0.72046 -1.05851 0.00000 Q( 17) -0.00000 0.00000 -0.00000 0.94504 1.09132 -0.00000 Q( 18) -0.00000 0.00000 -0.00000 -1.66913 1.10012 -0.00000 Q( 19) -0.00000 -0.00000 0.00000 0.57234 -2.48583 -0.00000 Q( 20) 0.00000 0.00000 0.00000 0.43376 0.26758 0.00000 Q( 21) 0.00000 -0.00000 -0.00000 0.77118 0.04353 0.00000 Q( 22) -0.00000 0.00000 0.00000 -0.61907 -0.06494 0.00000 Q( 23) 0.00000 -0.00000 -0.00001 2.30593 0.59483 -0.00001 Q( 24) -0.00049 0.00172 0.00639 0.62866 -0.15339 0.00590 ================================================== Vibro-rotational Alpha Matrix ================================================== Vibro-Rot alpha Matrix (in cm^-1) --------------------------------- A(x) B(y) C(z) Q( 1) -0.00061 0.00025 0.00019 Q( 2) 0.00062 0.00008 0.00006 Q( 3) -0.00156 0.00038 0.00030 Q( 4) 0.00063 0.00008 0.00007 Q( 5) -0.01881 -0.00022 -0.00039 Q( 6) 0.00123 -0.00003 -0.00004 Q( 7) -0.00167 0.00000 -0.00020 Q( 8) 0.01128 0.00002 0.00020 Q( 9) -0.00127 0.00024 0.00024 Q( 10) 0.00219 0.00004 0.00004 Q( 11) 0.00566 0.00001 0.00008 Q( 12) 0.00786 -0.00069 -0.00050 Q( 13) -0.00612 0.00207 0.00176 Q( 14) 0.00245 0.00111 0.00106 Q( 15) -0.01058 -0.00054 -0.00019 Q( 16) -0.00141 0.00034 0.00027 Q( 17) 0.00068 -0.00001 -0.00001 Q( 18) -0.01115 -0.00001 -0.00002 Q( 19) 0.00340 -0.00013 -0.00007 Q( 20) 0.00326 -0.00012 -0.00009 Q( 21) 0.01410 0.00047 0.00055 Q( 22) 0.00088 0.00000 0.00003 Q( 23) -0.00500 0.00001 -0.00003 Q( 24) -0.01544 0.00335 0.00227 Vibro-Rot alpha Matrix (in MHz) ------------------------------- A(x) B(y) C(z) Q( 1) -18.25622 7.43781 5.79475 Q( 2) 18.67512 2.35422 1.72045 Q( 3) -46.74330 11.32980 8.98298 Q( 4) 19.03646 2.25970 2.06370 Q( 5) -563.91948 -6.47186 -11.62781 Q( 6) 36.84355 -0.98010 -1.15928 Q( 7) -50.10021 0.13828 -5.89669 Q( 8) 338.13126 0.46631 6.04538 Q( 9) -38.21776 7.29803 7.25925 Q( 10) 65.72834 1.14823 1.26966 Q( 11) 169.61282 0.29577 2.44863 Q( 12) 235.70163 -20.58781 -14.97667 Q( 13) -183.39093 62.00206 52.79681 Q( 14) 73.33494 33.35167 31.84333 Q( 15) -317.27537 -16.23543 -5.82817 Q( 16) -42.22221 10.05768 8.05413 Q( 17) 20.36750 -0.33371 -0.17940 Q( 18) -334.30174 -0.41312 -0.52776 Q( 19) 101.88718 -3.95612 -2.12186 Q( 20) 97.81821 -3.72186 -2.57939 Q( 21) 422.75893 14.09983 16.54989 Q( 22) 26.37574 0.10787 0.81447 Q( 23) -149.78207 0.16758 -0.85248 Q( 24) -462.81628 100.50211 67.97523 ================================================== Quartic Centrifugal Distortion Constants ================================================== NOTE: Values in Cartesian coords. refer to the structure in Eckart orientation. Quartic Centrifugal Distortion Constants Tau Prime -------------------------------------------------- cm^-1 MHz TauP aaaa -0.7002876430D-04 -0.2099409538D+01 TauP bbaa -0.1165461380D-04 -0.3493965318D+00 TauP bbbb -0.1807425822D-05 -0.5418526297D-01 TauP ccaa 0.5095621749D-05 0.1527628969D+00 TauP ccbb -0.1443450639D-05 -0.4327356150D-01 TauP cccc -0.1153225974D-05 -0.3457284495D-01 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9806180738 | [2B-A-C]/[A-C] Delta : 0.0096909631 | [B-C]/[A-C] Sigma : 204.9885704560 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the Asymmetrically reduced Hamiltonian --------------------------------------------------- cm^-1 MHz DELTA J : 0.3700814745D-06 0.1109476349D-01 DELTA K : 0.1624674335D-04 0.4870651124D+00 DELTA JK : 0.8903662487D-06 0.2669250862D-01 delta J : 0.4088749045D-07 0.1225776126D-02 delta K : 0.2997767789D-05 0.8987081741D-01 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(A) in cm^-1 B(A) in MHz a 0.708829537 0.708829519 21250.17437 b 0.079108503 0.079110402 2371.67019 c 0.072946181 0.072944300 2186.81511 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3677767708D-06 0.1102567021D-01 DJK 0.9041944709D-06 0.2710706829D-01 DK 0.1623521983D-04 0.4867196460D+00 dJ 0.4088749045D-07 0.1225776126D-02 R5 -0.1026445977D-05 -0.3077207623D-01 R6 -0.1152351853D-08 -0.3454663945D-04 Constants in the Symmetrically Reduced Hamiltonian -------------------------------------------------- cm^-1 MHz D J : 0.3627694381D-06 0.1087555415D-01 D JK : 0.9342384673D-06 0.2800776465D-01 D K : 0.1621018317D-04 0.4859690657D+00 d 1 : -0.4088749045D-07 -0.1225776126D-02 d 2 : -0.3656018214D-08 -0.1096046687D-03 Effective Rotational Constants (Include Terms due to Quartic Centrifugal Distortion Constants) --------------------------------------------------------------- Be in cm^-1 B(S) in cm^-1 B(S) in MHz a 0.708829537 0.708829555 21250.17547 b 0.079108503 0.079104392 2371.49001 c 0.072946181 0.072950281 2186.99442 Wilson Centrifugal Distortion Constants --------------------------------------- cm^-1 MHz DJ 0.4518564554D-06 0.1354631574D-01 DJK 0.4923593989D-05 0.1476056344D+00 DK 0.1213174063D-04 0.3637004344D+00 Nielsen Centrifugal Distortion Constants ---------------------------------------- cm^-1 MHz DJ 0.3677767708D-06 0.1102567021D-01 DJK 0.9041944709D-06 0.2710706829D-01 DK 0.1623521983D-04 0.4867196460D+00 dJ 0.4088749045D-07 0.1225776126D-02 R5 -0.1026445977D-05 -0.3077207623D-01 R6 -0.1152351853D-08 -0.3454663945D-04 Rotational Constants (in cm^-1) ------------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 0.7088295 A00= 0.7185155 A0= 0.7185155 Be= 0.0791085 B00= 0.0757676 B0= 0.0757695 Ce= 0.0729462 C00= 0.0701464 C0= 0.0701445 Rotational Constants (in MHz) ----------------------------- equilibrium (e), ground vibr.state (00), and 00 + centr. dist.(0) Ae= 21250.175 A00= 21540.552 A0= 21540.551 Be= 2371.613 B00= 2271.455 B0= 2271.512 Ce= 2186.871 C00= 2102.937 C0= 2102.881 ================================================== Sextic Centrifugal Distortion Constants ================================================== Sextic Distortion Constants --------------------------- in cm-1 in Hz Phi aaa 0.9937133170D-08 0.2979077578D+03 Phi aab 0.1254356275D-08 0.3760465509D+02 Phi aac -0.4460941465D-08 -0.1337356607D+03 Phi abb 0.2723452680D-09 0.8164705730D+01 Phi abc 0.3054273008D-09 0.9156480125D+01 Phi acc 0.7280508410D-10 0.2182641512D+01 Phi bbb 0.5385284324D-11 0.1614467624D+00 Phi bbc 0.5725369520D-11 0.1716422601D+00 Phi bcc 0.4918569393D-11 0.1474550008D+00 Phi ccc 0.2864790877D-11 0.8588426988D-01 Asymmetric Top Reduction ------------------------ Asymmetry parameter | Reference formula Kappa : -0.9806180738 | [2B-A-C]/[A-C] Delta : 0.0096909631 | [B-C]/[A-C] Sigma : 204.9885704560 | [2A'-B'-C']/[B'-C'] (A,B,C) : equilibrium rotational constants (A',B',C'): effective rotational constants Constants in the A reduced Hamiltonian -------------------------------------- in cm^-1 in Hz Phi J : 0.4125037600D-11 0.1236655162D+00 Phi K : 0.1363480321D-07 0.4087611170D+03 Phi JK : 0.3906698171D-09 0.1171198647D+02 Phi KJ : -0.4092464898D-08 -0.1226890111D+03 phi j : 0.6301233615D-12 0.1889062314D-01 phi k : 0.1061602909D-07 0.3182605455D+03 phi jk : 0.1633826741D-09 0.4898089348D+01 rho : -0.2503666361D-08 mu : 0.9801327603D-11 nu : 0.1566536899D-13 lambda : 0.3660270262D-12 Constants in the S reduced Hamiltonian -------------------------------------- in cm^-1 in Hz H J : 0.3542613838D-11 0.1062048910D+00 H K : 0.1340642002D-07 0.4019143609D+03 H JK : 0.2962858460D-09 0.8882426204D+01 H KJ : -0.3769115305D-08 -0.1129952342D+03 h 1 : 0.6002877864D-12 0.1799617510D-01 h 2 : 0.2912118811D-12 0.8730312564D-02 h 3 : 0.2983557511D-13 0.8944480398D-03 ================================================== Average Coordinates and Mean Square Amplitudes ================================================== NOTE: Temperature is given in K between parentheses For Cartesian and internal coords., units are given between parentheses next to each label Mean Square Amplitudes of Normal Coordinates (in amu.bohr^2) ----------------------------------------------------------- Mode (0) (298.15) (298.15) class. 1 0.017183 0.017183 0.080243 2 0.019647 0.019647 0.104914 3 0.020139 0.020139 0.110233 4 0.022357 0.022357 0.135850 5 0.024630 0.024631 0.164883 6 0.036259 0.036283 0.357329 7 0.040100 0.040158 0.437050 8 0.041123 0.041193 0.459621 9 0.048519 0.048764 0.639837 10 0.051319 0.051677 0.715795 11 0.057405 0.058138 0.895645 12 0.070820 0.073202 1.363167 13 0.203788 0.332765 11.287352 14 0.424962 1.291346 49.083568 15 1.313047 11.918020 468.594681 16 0.016812 0.016812 0.076821 17 0.019441 0.019441 0.102722 18 0.039648 0.039701 0.427255 19 0.044868 0.045007 0.547156 20 0.061261 0.062338 1.020000 21 0.116761 0.137918 3.705358 22 0.198016 0.316712 10.657063 23 0.910813 5.759641 225.473321 24 1.313584 11.927734 468.978165 Average Normal Coordinates (in amu^1/2.bohr) -------------------------------------------- Mode (0) (298.15) 1 -0.046438 -0.302238 2 -0.036167 -0.323406 3 -0.065407 -0.596540 4 -0.239446 -2.220855 5 -0.031135 -0.201520 6 0.016729 0.090140 7 0.009284 0.050601 8 -0.037019 -0.191704 9 0.003553 0.011033 10 0.023018 0.036665 11 -0.011306 0.330766 12 -0.038146 -0.137879 13 -0.059326 -0.161114 14 0.296734 0.715754 15 0.637408 4.154574 16 0.000000 0.000000 17 0.000000 0.000000 18 0.000000 0.000000 19 0.000000 0.000000 20 0.000000 0.000000 21 0.000000 0.000000 22 0.000000 0.000000 23 0.000000 0.000000 24 0.000000 0.000000 Mean Square Amplitudes of Cartesian Coordinates ----------------------------------------------- Label <(S-Se)^2>^1/2 (0) <(S-Se)^2>^1/2 (298.15) X(1) (Angs) 0.057429 0.154593 Y(1) (Angs) 0.018420 0.049371 Z(1) (Angs) 0.021516 0.059454 X(2) (Angs) 0.106991 0.134198 Y(2) (Angs) 0.180511 0.301310 Z(2) (Angs) 0.209179 0.332439 X(3) (Angs) 0.188479 0.268338 Y(3) (Angs) 0.121406 0.213223 Z(3) (Angs) 0.570036 1.707483 X(4) (Angs) 0.068031 0.121787 Y(4) (Angs) 0.049511 0.123321 Z(4) (Angs) 0.039626 0.103503 X(5) (Angs) 0.234633 0.479814 Y(5) (Angs) 0.113673 0.151253 Z(5) (Angs) 0.111627 0.188250 X(6) (Angs) 0.234633 0.479814 Y(6) (Angs) 0.113673 0.151253 Z(6) (Angs) 0.111627 0.188250 X(7) (Angs) 0.117224 0.348262 Y(7) (Angs) 0.027205 0.029006 Z(7) (Angs) 0.030218 0.076268 X(8) (Angs) 0.147622 0.392461 Y(8) (Angs) 0.159068 0.346906 Z(8) (Angs) 0.276532 0.676709 X(9) (Angs) 0.284435 0.736217 Y(9) (Angs) 0.125952 0.205614 Z(9) (Angs) 0.151668 0.326310 X(10) (Angs) 0.284435 0.736217 Y(10) (Angs) 0.125952 0.205614 Z(10) (Angs) 0.151668 0.326310 Average Cartesian Coordinates ----------------------------- Label Se = Sz (0) = Sz (298.15) X(1) (Angs) -1.718385 -1.759862 -1.937927 Y(1) (Angs) -0.088381 -0.079394 -0.006532 Z(1) (Angs) 0.000000 0.000003 0.000019 X(2) (Angs) -0.453819 -0.500466 -0.644288 Y(2) (Angs) 0.413787 0.395075 0.196182 Z(2) (Angs) -0.000000 0.000008 0.000051 X(3) (Angs) -2.282503 -2.250907 -1.747134 Y(3) (Angs) 1.127976 1.029245 0.247681 Z(3) (Angs) -0.000000 -0.000105 -0.000682 X(4) (Angs) 1.611991 1.634758 1.643518 Y(4) (Angs) 0.721680 0.708967 0.574823 Z(4) (Angs) -0.000000 0.000005 0.000034 X(5) (Angs) 1.950826 1.938256 1.774832 Y(5) (Angs) 1.215626 1.214391 1.142054 Z(5) (Angs) 0.814716 0.799668 0.709720 X(6) (Angs) 1.950826 1.938239 1.774724 Y(6) (Angs) 1.215626 1.214396 1.142092 Z(6) (Angs) -0.814716 -0.799661 -0.709674 X(7) (Angs) 2.057605 2.124364 2.473003 Y(7) (Angs) -0.674749 -0.673962 -0.636640 Z(7) (Angs) -0.000000 -0.000005 -0.000030 X(8) (Angs) 3.144279 3.189732 3.366903 Y(8) (Angs) -0.806516 -0.776091 -0.463562 Z(8) (Angs) 0.000000 -0.000020 -0.000129 X(9) (Angs) 1.653514 1.753206 2.336184 Y(9) (Angs) -1.177930 -1.192107 -1.231839 Z(9) (Angs) 0.877589 0.857740 0.707346 X(10) (Angs) 1.653514 1.753182 2.336023 Y(10) (Angs) -1.177930 -1.192102 -1.231809 Z(10) (Angs) -0.877589 -0.857740 -0.707348 Internal coordinates for the Equilibrium structure (Se) Interatomic distances: 1 2 3 4 5 1 S 0.000000 2 H 1.360625 0.000000 3 H 1.340803 1.963199 0.000000 4 N 3.427478 2.088629 3.915630 0.000000 5 H 3.978355 2.662522 4.311904 1.011214 0.000000 6 H 3.978355 2.662522 4.311904 1.011214 1.629431 7 C 3.821247 2.737182 4.699612 1.465805 2.061233 8 H 4.915406 3.799401 5.761269 2.164090 2.485388 9 H 3.650614 2.782908 4.645384 2.092941 2.412770 10 H 3.650614 2.782908 4.645384 2.092941 2.946422 6 7 8 9 10 6 H 0.000000 7 C 2.061233 0.000000 8 H 2.485388 1.094633 0.000000 9 H 2.946422 1.089332 1.769319 0.000000 10 H 2.412770 1.089332 1.769319 1.755178 0.000000 Interatomic angles: H2-S1-H3= 93.2224 S1-H2-N4=166.8187 H3-H2-N4=150.1898 S1-H2-H5=161.9032 H3-H2-H5=137.0295 H2-N4-H5=113.7923 S1-H2-H6=161.9032 H3-H2-H6=137.0295 H2-N4-H6=113.7923 H2-H6-H5= 72.182 H5-N4-H6=107.3521 S1-H2-C7=134.9081 H3-H2-C7=177.8995 H2-N4-C7= 99.2213 H2-H5-C7= 69.491 H5-N4-C7=111.3143 H2-H6-C7= 69.491 H6-N4-C7=111.3143 H5-H6-C7= 66.718 H2-N4-H8=126.5995 H2-H5-H8= 95.0686 H5-N4-H8= 96.182 H2-H6-H8= 95.0686 H6-N4-H8= 96.182 H5-H6-H8= 70.8646 H2-C7-H8=163.4803 N4-C7-H8=114.6122 H5-C7-H8= 99.3128 H6-C7-H8= 99.3128 S1-H2-H9=119.5173 H3-H2-H9=155.9837 H2-N4-H9= 83.444 H2-H5-H9= 66.292 H5-N4-H9= 95.6741 H6-H2-H9= 65.471 H6-N4-H9=140.7624 H6-H5-H9= 91.4932 H2-C7-H9= 80.9869 N4-C7-H9=109.1039 H5-C7-H9= 94.9326 H6-C7-H9=136.2893 H2-H9-H8=111.1951 N4-H9-H8= 67.5553 H5-H9-H8= 71.0346 H6-H8-H9= 85.9168 H8-C7-H9=108.2192 S1-H2-H10=119.5173 H3-H2-H10=155.9837 H2-N4-H10= 83.444 H5-H2-H10= 65.471 H5-N4-H10=140.7624 H2-H6-H10= 66.292 H6-N4-H10= 95.6741 H5-H6-H10= 91.4932 H2-C7-H10= 80.9869 N4-C7-H10=109.1039 H5-C7-H10=136.2893 H6-C7-H10= 94.9326 H2-H10-H8=111.1951 N4-H10-H8= 67.5553 H5-H8-H10= 85.9168 H6-H10-H8= 71.0346 H8-C7-H10=108.2192 H2-H10-H9= 71.6181 N4-H10-H9= 65.209 H5-H9-H10= 88.5068 H6-H10-H9= 88.5068 H9-C7-H10=107.3407 H8-H9-H10= 60.264 Dihedral angles: N4-H2-S1-H3= 180. H5-H2-S1-H3= 99.9 H5-N4-H2-S1=-118.3 H5-N4-H2-H3= 61.7 H6-H2-S1-H3= -99.9 H6-N4-H2-S1= 118.3 H6-N4-H2-H3= -61.7 H5-H6-H2-S1=-169.59 H5-H6-H2-H3= 110.18 H6-N4-H5-H2= 126.85 C7-H2-S1-H3= 180. C7-N4-H2-S1= 0. C7-N4-H2-H3= 180. C7-H5-H2-S1= 98.44 C7-H5-H2-H3= 178.66 C7-N4-H5-H2=-111.1 C7-H6-H2-S1= -98.44 C7-H6-H2-H3=-178.66 C7-N4-H6-H2= 111.1 C7-H5-H6-H2= 74.79 C7-N4-H6-H5=-122.05 H8-N4-H2-S1= 0. H8-N4-H2-H3= 180. H8-H5-H2-S1= 101.56 H8-H5-H2-H3=-178.21 H8-N4-H5-H2=-134.68 H8-H6-H2-S1=-101.56 H8-H6-H2-H3= 178.21 H8-N4-H6-H2= 134.68 H8-H6-H5-H2=-102.11 H8-N4-H6-H5= -98.47 H8-C7-H2-S1= 180. H8-C7-H2-H3= 180. H8-C7-N4-H2= 180. H8-C7-H5-H2= 172.82 H8-C7-N4-H5= -59.86 H8-C7-H6-H2=-172.82 H8-C7-N4-H6= 59.86 H8-C7-H6-H5= -94.05 H9-H2-S1-H3= 158.75 H9-N4-H2-S1= -24.97 H9-N4-H2-H3= 155.03 H9-H5-H2-S1= 69.74 H9-H5-H2-H3= 149.97 H9-N4-H5-H2= -85.32 H9-N4-H6-H2= 110.04 H9-H5-H6-H2= 64.48 H9-N4-H6-H5=-123.12 H9-C7-H2-S1= -54.66 H9-C7-H2-H3= -54.66 H9-C7-N4-H2= -58.49 H9-C7-H5-H2= -77.78 H9-C7-N4-H5= 61.64 H9-C7-H6-H2= -43.77 H9-C7-N4-H6=-178.63 H9-C7-H6-H5= 35.01 H8-H9-H2-S1= 147.26 H8-H9-H2-H3=-175.36 H8-H9-N4-H2= 153.36 H8-H9-H5-H2= 128.73 H8-H9-N4-H5= -93.27 H9-H8-H6-H2= -12.59 H8-H9-N4-H6= 33.27 H8-H9-H5-H6= 58.96 H9-C7-H8-N4=-121.99 H9-C7-H8-H5= -98.38 H9-C7-H8-H6=-145.6 H10-H2-S1-H3=-158.75 H10-N4-H2-S1= 24.97 H10-N4-H2-H3=-155.03 H10-N4-H5-H2=-110.04 H10-H6-H2-S1= -69.74 H10-H6-H2-H3=-149.97 H10-N4-H6-H2= 85.32 H10-H6-H5-H2= -64.48 H10-N4-H6-H5=-147.83 H10-C7-H2-S1= 54.66 H10-C7-H2-H3= 54.66 H10-C7-N4-H2= 58.49 H10-C7-H5-H2= 43.77 H10-C7-N4-H5= 178.63 H10-C7-H6-H2= 77.78 H10-C7-N4-H6= -61.64 H10-C7-H6-H5= 156.55 H8-H10-H2-S1=-147.26 H8-H10-H2-H3= 175.36 H8-H10-N4-H2=-153.36 H10-H8-H5-H2= 12.59 H8-H10-N4-H5= -33.27 H8-H10-H6-H2=-128.73 H8-H10-N4-H6= 93.27 H8-H10-H6-H5= -58.96 H10-C7-H8-N4= 121.99 H10-C7-H8-H5= 145.6 H10-C7-H8-H6= 98.38 H9-H10-H2-S1=-100.84 H9-H10-H2-H3=-138.23 H10-H9-N4-H2= 86.96 H10-H9-H5-H2= 69.77 H10-H9-N4-H5=-159.67 H9-H10-H6-H2= -69.77 H10-H9-N4-H6= -33.13 H9-H10-H6-H5= 0. H10-C7-H9-H2= -77.54 H10-C7-H9-N4=-118.1 H10-C7-H9-H5=-141.91 H10-C7-H9-H6=-117.19 H8-H9-H10-H2=-128.95 H8-H9-H10-N4= -77.26 H10-H9-H8-H5= 99.47 H8-H9-H10-H6= -68.93 H10-C7-H9-H8= 116.59 Internal coordinates for the vibrationally average structure at 0K (Sz) Interatomic distances: 1 2 3 4 5 1 S 0.000000 2 H 1.345808 0.000000 3 H 1.212520 1.861777 0.000000 4 N 3.484962 2.158173 3.898842 0.000000 5 H 3.998678 2.694086 4.268840 0.993491 0.000000 6 H 3.998664 2.694075 4.268784 0.993491 1.599328 7 C 3.929468 2.834179 4.695094 1.467040 2.059123 8 H 4.998386 3.871587 5.732345 2.150195 2.483487 9 H 3.783582 2.886848 4.658672 2.088976 2.414300 10 H 3.783559 2.886831 4.658610 2.088975 2.927877 6 7 8 9 10 6 H 0.000000 7 C 2.059123 0.000000 8 H 2.483485 1.070252 0.000000 9 H 2.927878 1.068624 1.724072 0.000000 10 H 2.414302 1.068624 1.724072 1.715480 0.000000 Interatomic angles: H2-S1-H3= 93.2462 S1-H2-N4=167.7194 H3-H2-N4=151.722 S1-H2-H5=162.6132 H3-H2-H5=138.375 H2-N4-H5=112.1003 S1-H2-H6=162.6126 H3-H2-H6=138.3716 H2-N4-H6=112.0994 H2-H6-H5= 72.7335 H5-N4-H6=107.2018 S1-H2-C7=137.1964 H3-H2-C7=177.755 H2-N4-C7=101.1328 H2-H5-C7= 71.799 H5-N4-C7=112.1864 H2-H6-C7= 71.7992 H6-N4-C7=112.1864 H6-H5-C7= 67.148 H2-N4-H8=127.9545 H2-H5-H8= 96.7093 H5-N4-H8= 97.4958 H2-H6-H8= 96.7096 H6-N4-H8= 97.4956 H5-H6-H8= 71.2166 H2-C7-H8=163.3158 N4-C7-H8=114.9716 H5-C7-H8=100.2234 H6-C7-H8=100.2232 S1-H2-H9=122.4601 H3-H2-H9=157.1135 H2-N4-H9= 85.6262 H2-H5-H9= 68.5693 H5-N4-H9= 96.6129 H6-H2-H9= 63.1746 H6-N4-H9=140.9097 H6-H5-H9= 91.3785 H2-C7-H9= 82.0227 N4-C7-H9=109.9471 H5-C7-H9= 95.8283 H6-C7-H9=136.467 H2-H9-H8=111.7143 N4-H9-H8= 67.8748 H5-H9-H8= 71.5577 H6-H8-H9= 86.1992 H8-C7-H9=107.4264 S1-H2-H10=122.4596 H3-H2-H10=157.1078 H2-N4-H10= 85.6256 H5-H2-H10= 63.1746 H5-N4-H10=140.9097 H2-H6-H10= 68.569 H6-N4-H10= 96.613 H5-H6-H10= 91.3783 H2-C7-H10= 82.0218 N4-C7-H10=109.947 H5-C7-H10=136.4669 H6-C7-H10= 95.8285 H2-H10-H8=111.7151 N4-H10-H8= 67.8749 H5-H8-H10= 86.1991 H6-H10-H8= 71.5576 H8-C7-H10=107.4264 H2-H10-H9= 72.7158 N4-H10-H9= 65.7573 H5-H9-H10= 88.6216 H6-H10-H9= 88.6216 H9-C7-H10=106.7695 H8-H10-H9= 60.1647 Dihedral angles: N4-H2-S1-H3=-179.99 H5-H2-S1-H3= 96.64 H5-N4-H2-S1=-119.69 H5-N4-H2-H3= 60.32 H6-H2-S1-H3= -96.63 H6-N4-H2-S1= 119.69 H6-N4-H2-H3= -60.3 H5-H6-H2-S1=-173.05 H5-H6-H2-H3= 110.48 H6-N4-H5-H2= 123.42 C7-H2-S1-H3=-179.99 C7-N4-H2-S1= 0. C7-N4-H2-H3=-179.99 C7-H5-H2-S1= 102.07 C7-H5-H2-H3= 178.55 C7-N4-H5-H2=-113. C7-H6-H2-S1=-102.07 C7-H6-H2-H3=-178.54 C7-N4-H6-H2= 112.99 C7-H5-H6-H2= 77.06 C7-N4-H6-H5=-123.58 H8-N4-H2-S1= 0. H8-N4-H2-H3=-179.99 H8-H5-H2-S1= 105.14 H8-H5-H2-H3=-178.38 H8-N4-H5-H2=-136.3 H8-H6-H2-S1=-105.14 H8-H6-H2-H3= 178.39 H8-N4-H6-H2= 136.3 H8-H6-H5-H2=-103.59 H8-N4-H6-H5=-100.28 H8-C7-H2-S1= 180. H8-C7-H2-H3= 179.9 H8-C7-N4-H2= 180. H8-C7-H5-H2= 172.79 H8-C7-N4-H5= -60.37 H8-C7-H6-H2=-172.79 H8-C7-N4-H6= 60.37 H8-C7-H5-H6= 94.36 H9-H2-S1-H3= 159.39 H9-N4-H2-S1= -24.32 H9-N4-H2-H3= 155.69 H9-H5-H2-S1= 74.47 H9-H5-H2-H3= 150.96 H9-N4-H5-H2= -87.95 H9-N4-H6-H2= 111.67 H9-H5-H6-H2= 67.03 H9-N4-H6-H5=-124.91 H9-C7-H2-S1= -54.15 H9-C7-H2-H3= -54.24 H9-C7-N4-H2= -58.64 H9-C7-H5-H2= -78.28 H9-C7-N4-H5= 60.99 H9-C7-H6-H2= -43.62 H9-C7-N4-H6=-178.26 H9-C7-H5-H6=-156.72 H8-H9-H2-S1= 148.2 H8-H9-H2-H3=-175.74 H8-H9-N4-H2= 154.08 H8-H9-H5-H2= 129.72 H8-H9-N4-H5= -94.15 H9-H8-H6-H2= -12.48 H8-H9-N4-H6= 33.8 H8-H9-H5-H6= 58.9 H9-C7-H8-N4=-122.73 H9-C7-H8-H5= -99.48 H9-C7-H8-H6=-145.97 H10-H2-S1-H3=-159.38 H10-N4-H2-S1= 24.32 H10-N4-H2-H3=-155.67 H10-N4-H5-H2=-111.67 H10-H6-H2-S1= -74.47 H10-H6-H2-H3=-150.95 H10-N4-H6-H2= 87.95 H10-H6-H5-H2= -67.03 H10-N4-H6-H5=-148.63 H10-C7-H2-S1= 54.14 H10-C7-H2-H3= 54.05 H10-C7-N4-H2= 58.64 H10-C7-H5-H2= 43.62 H10-C7-N4-H5= 178.26 H10-C7-H6-H2= 78.28 H10-C7-N4-H6= -60.99 H10-C7-H5-H6= -34.81 H8-H10-H2-S1=-148.2 H8-H10-H2-H3= 175.73 H8-H10-N4-H2=-154.08 H10-H8-H5-H2= 12.48 H8-H10-N4-H5= -33.8 H8-H10-H6-H2=-129.73 H8-H10-N4-H6= 94.15 H8-H10-H6-H5= -58.9 H10-C7-H8-N4= 122.73 H10-C7-H8-H5= 145.97 H10-C7-H8-H6= 99.48 H9-H10-H2-S1=-101.42 H9-H10-H2-H3=-137.49 H9-H10-N4-H2= -88.03 H10-H9-H5-H2= 70.83 H9-H10-N4-H5= 32.26 H9-H10-H6-H2= -70.83 H9-H10-N4-H6= 160.2 H10-H9-H5-H6= 0. H10-C7-H9-H2= -79.13 H10-C7-H9-N4=-119.24 H10-C7-H9-H5=-142.36 H10-C7-H9-H6=-118.11 H9-H10-H8-N4= -73.87 H8-H10-H9-H5= 69.45 H9-H10-H8-H6= -99.32 H10-C7-H9-H8= 114.99 Internal coordinates for the vibr. average structure at 298.15K (Sa) Interatomic distances: 1 2 3 4 5 1 S 0.000000 2 H 1.309425 0.000000 3 H 0.317847 1.104048 0.000000 4 N 3.628322 2.318928 3.406397 0.000000 5 H 3.950634 2.692666 3.702543 0.917959 0.000000 6 H 3.950542 2.692597 3.702178 0.917984 1.419394 7 C 4.455709 3.226623 4.311796 1.468226 2.038367 8 H 5.324482 4.065086 5.163259 2.012039 2.369932 9 H 4.502190 3.379752 4.400429 2.060123 2.439363 10 H 4.502035 3.379619 4.400050 2.060066 2.821036 6 7 8 9 10 6 H 0.000000 7 C 2.038400 0.000000 8 H 2.369939 0.910502 0.000000 9 H 2.821122 0.934539 1.467363 0.000000 10 H 2.439358 0.934500 1.467337 1.414695 0.000000 Interatomic angles: S1-H3-H2=124.2152 S1-H2-N4=179.5083 H3-H2-N4=167.9288 S1-H2-H5=160.3847 H3-H2-H5=151.7901 H2-N4-H5=104.0059 S1-H2-H6=160.3802 H3-H2-H6=151.7456 H2-N4-H6=103.9997 H2-H6-H5= 74.7207 H5-N4-H6=101.2688 H2-N4-C7=115.0018 H2-H5-C7= 84.8032 H5-N4-C7=115.4092 H2-H6-C7= 84.8044 H6-N4-C7=115.4105 H6-H5-C7= 69.626 H2-N4-H8=139.5324 H2-H5-H8=106.6548 H5-N4-H8=101.3287 H2-H6-H8=106.6568 H6-N4-H8=101.3282 H6-H5-H8= 72.5752 N4-C7-H8=113.4413 H5-C7-H8= 99.813 H6-C7-H8= 99.8113 H2-N4-H9=100.8662 H2-H5-H9= 82.2205 H5-N4-H9=103.201 H2-H6-H9= 75.5692 H6-N4-H9=139.4029 H6-H5-H9= 89.9467 N4-C7-H9=116.2806 H5-C7-H9=104.0078 H6-C7-H9=140.275 N4-H8-H9= 70.641 H5-H8-H9= 74.8368 H6-H8-H9= 91.5569 H8-C7-H9=105.36 H2-N4-H10=100.8625 H2-H5-H10= 75.566 H5-N4-H10=139.4017 H2-H6-H10= 82.218 H6-N4-H10=103.2035 H5-H6-H10= 89.9429 N4-C7-H10=116.2781 H5-C7-H10=140.2724 H6-C7-H10=104.0068 N4-H8-H10= 70.6391 H5-H8-H10= 91.5538 H6-H8-H10= 74.8367 H8-C7-H10=105.3605 N4-H10-H9= 69.9206 H5-H9-H10= 90.0531 H6-H10-H9= 90.0573 H9-C7-H10= 98.3851 H8-H10-H9= 61.181 Dihedral angles: N4-H2-H3-S1= 180. H5-H2-H3-S1=-146.02 H5-N4-H2-S1= 53.04 H5-N4-H2-H3= 53.01 H6-H2-H3-S1= 146.26 H6-N4-H2-S1= -52.61 H6-N4-H2-H3= -52.64 H5-H6-H2-S1= 140.05 H5-H6-H2-H3= 120.66 H6-N4-H5-H2= 107.69 C7-N4-H2-S1=-179.79 C7-N4-H2-H3=-179.81 C7-H5-H2-S1= 149.68 C7-H5-H2-H3= 169.21 C7-N4-H5-H2=-126.92 C7-H6-H2-S1=-149.68 C7-H6-H2-H3=-169.07 C7-N4-H6-H2= 126.92 C7-H5-H6-H2= 90.08 C7-N4-H6-H5=-125.38 H8-N4-H2-S1=-179.78 H8-N4-H2-H3=-179.81 H8-H5-H2-S1= 153.9 H8-H5-H2-H3= 173.42 H8-N4-H5-H2=-148.17 H8-H6-H2-S1=-153.89 H8-H6-H2-H3=-173.28 H8-N4-H6-H2= 148.17 H8-H5-H6-H2= 113.4 H8-N4-H6-H5=-104.13 H8-C7-N4-H2= 179.99 H8-C7-H5-H2= 169.29 H8-C7-N4-H5= -58.86 H8-C7-H6-H2=-169.3 H8-C7-N4-H6= 58.86 H8-C7-H5-H6= 93.68 H9-N4-H2-S1= 159.75 H9-N4-H2-H3= 159.72 H9-H5-H2-S1= 127.87 H9-H5-H2-H3= 147.4 H9-N4-H5-H2=-104.96 H9-H6-H2-S1=-157.81 H9-H6-H2-H3=-177.21 H9-N4-H6-H2= 126.12 H9-H5-H6-H2= 81.95 H9-N4-H6-H5=-126.18 H9-C7-N4-H2= -57.59 H9-C7-H5-H2= -82.04 H9-C7-N4-H5= 63.56 H9-C7-H6-H2= -40.34 H9-C7-N4-H6=-178.72 H9-C7-H5-H6=-157.64 H9-H8-N4-H2= -30.74 H9-H8-H5-H2= -48.48 H9-H8-N4-H5= 97.23 H9-H8-H6-H2= -7.33 H9-H8-N4-H6=-158.69 H9-H8-H5-H6=-116.01 H9-C7-H8-N4=-128.29 H9-C7-H8-H5=-107.59 H9-C7-H8-H6=-148.98 H10-N4-H2-S1=-159.32 H10-N4-H2-H3=-159.35 H10-H5-H2-S1= 157.82 H10-H5-H2-H3= 177.34 H10-N4-H5-H2=-126.12 H10-H6-H2-S1=-127.87 H10-H6-H2-H3=-147.26 H10-N4-H6-H2= 104.95 H10-H6-H5-H2= -81.95 H10-N4-H6-H5=-147.35 H10-C7-N4-H2= 57.58 H10-C7-H5-H2= 40.33 H10-C7-N4-H5= 178.72 H10-C7-H6-H2= 82.03 H10-C7-N4-H6= -63.56 H10-C7-H5-H6= -35.28 H10-H8-N4-H2= 30.72 H10-H8-H5-H2= 7.32 H10-H8-N4-H5= 158.68 H10-H8-H6-H2= 48.47 H10-H8-N4-H6= -97.23 H10-H8-H5-H6= -60.21 H10-C7-H8-N4= 128.28 H10-C7-H8-H5= 148.97 H10-C7-H8-H6= 107.59 H9-H10-N4-H2= -94.03 H10-H9-H5-H2= 74.58 H9-H10-N4-H5= 33.03 H9-H10-H6-H2= -74.59 H9-H10-N4-H6= 158.63 H9-H10-H6-H5= 0. H10-C7-H9-N4=-124.88 H10-C7-H9-H5=-146.93 H10-C7-H9-H6=-124.07 H9-H10-H8-N4= -78.85 H9-H10-H8-H5= -70.92 H9-H10-H8-H6=-101.83 H10-C7-H9-H8= 108.55 ================================================== Vibrational Average of Electric-Field Properties ================================================== Electric dipole --------------- ------------------------------------------------------------------------ Property at reference geometry, Unit: Debye ------------------------------------------------------------------------ X= 2.8282 Y= 1.1127 Z= -0.0000 ------------------------------------------------------------------------ Temperature: 0K, Unit: Debye ------------------------------------------------------------------------ X= 2.6461 Y= 1.0410 Z= -0.0001 ------------------------------------------------------------------------ Temperature: 298K, Unit: Debye ------------------------------------------------------------------------ X= 2.5361 Y= 0.5616 Z= 0.0422 ================================================== Magnetic-Field Properties Data Sources ================================================== Available properties: --------------------- - Nuclear quadrupole tensors ================================================== Nuclear Magnetic Resonance Spectroscopy ================================================== Nuclear quadrupole tensors -------------------------- ------------------------------------------------------------------------ Property at reference geometry ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz): Baa -0.6089 2.924 1.044 0.976 -0.0141 0.9999 -0.0000 4 N(14) Bbb -0.4278 2.055 0.733 0.685 -0.0000 0.0000 1.0000 Bcc 1.0367 -4.979 -1.777 -1.661 0.9999 0.0141 0.0000 ------------------------------------------------------------------------ Temperature: 0K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz): Baa -0.5950 2.857 1.020 0.953 -0.0496 0.9988 0.0001 4 N(14) Bbb -0.3568 1.714 0.612 0.572 0.0000 -0.0001 1.0000 Bcc 0.9518 -4.571 -1.631 -1.525 0.9988 0.0496 -0.0000 ------------------------------------------------------------------------ Temperature: 298K ------------------------------------------------------------------------ NUCLEAR QUADRUPOLE COUPLING CONSTANTS [CHI] (MHz): Baa -0.6173 2.965 1.058 0.989 -0.3757 0.9267 0.0001 4 N(14) Bbb -0.0793 0.381 0.136 0.127 0.0004 0.0000 1.0000 Bcc 0.6966 -3.346 -1.194 -1.116 0.9267 0.3757 -0.0003 ================================================== Resonance Analysis ================================================== Thresholds ---------- 1-2 Fermi resonances: - Maximum Frequency difference (cm^-1) : 200.000 - Minimum Difference PT2 vs Variational (cm^-1) : 1.000 2-2 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 1-1 Darling-Dennison resonances: - Maximum Frequency difference (cm^-1) : 100.000 - Minimum value of off-diagonal term (cm^-1) : 10.000 Fermi resonances ---------------- I J + K Freq. Diff. Red. Cubic Const. PT2-Variat.Diff. 1 6 6 183.005 232.104 1.850 2 7 7 61.592 107.339 2.219 3 8 8 61.401 158.104 10.544 3 7 7 -13.249 67.161 34.176 3 7 8 24.076 -42.076 3.509 3 18 18 -47.473 101.486 3.873 5 9 9 -37.331 118.638 14.875 6 12 12 -39.805 218.635 141.519 11 20 23 -0.091 -4.387 7650.582 17 18 7 77.001 74.309 1.044 19 11 22 -10.994 25.034 4.618 21 13 24 174.349 167.751 2.335 22 13 24 -37.219 74.514 9.343 13 Active Fermi resonances over 13 Darling-Dennison resonances --------------------------- (2-2) I J K L Freq. Diff. Darl. Denn. 15 15 24 24 0.03750 -32.483 17 17 2 2 65.04265 -118.493 18 18 7 7 34.22426 11.399 22 22 13 13 17.22008 -46.985 23 23 24 24 40.53178 -117.061 5 Active 2-2 Darling-Dennison resonances over 5 (1-1) I J Freq. Diff. Darl. Denn. 2 3 74.84062 93.918 14 15 95.81181 -138.634 15 24 0.01875 0.725 23 24 20.26589 959.742 4 Active 1-1 Darling-Dennison resonances over 4 ================================================== Anharmonic X Matrix ================================================== PT2 model: Deperturbed VPT2 (DVPT2) Ref.: V. Barone, J. Chem. Phys. 122, 1, 014108 (2005) Coriolis contributions to X Matrix (in cm^-1) --------------------------------------------- 1 2 3 4 5 1 0.000000D+00 2 0.135460D-05 0.000000D+00 3 0.390182D-05 0.154029D-03 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.530549D-05 0.121083D-04 0.152013D-04 0.216249D-04 0.000000D+00 6 0.436421D-02 0.277989D-03 0.441099D-03 0.000000D+00 0.282097D-05 7 0.782512D-04 0.257093D-01 0.236180D-01 0.264005D-05 0.340957D-04 8 0.249999D-03 0.559182D-01 0.188340D-01 0.000000D+00 0.000000D+00 9 0.549010D-04 0.000000D+00 0.245248D-04 0.812859D-01 0.103589D+00 10 0.696559D-02 0.241689D-02 0.106650D+00 0.592668D-04 0.218083D-04 11 0.123214D-02 0.637402D-03 0.484254D-02 0.174573D-04 0.137300D-05 12 0.857794D-01 0.264527D-05 0.231097D-01 0.615992D-03 0.000000D+00 13 0.218898D-05 0.270674D-04 0.397646D-02 0.360721D+00 0.233212D+00 14 0.617161D-02 0.137486D-03 0.376398D-01 0.746183D-02 0.884029D-02 15 0.243999D-01 0.115102D-02 0.175869D+00 0.106596D+00 0.112951D+00 16 0.763710D-03 0.000000D+00 0.294587D-04 0.000000D+00 0.152078D-04 17 0.128331D-03 0.161378D-02 0.900459D-03 0.000000D+00 0.507125D-04 18 0.224175D-01 0.202798D+00 0.369332D-01 0.160913D-04 0.311300D-03 19 0.746136D+00 0.375942D+00 0.968094D-01 0.343407D-05 0.203223D-05 20 0.817585D+00 0.737224D+00 0.184398D+00 0.000000D+00 0.366896D-03 21 0.238067D+00 0.264323D-01 0.434827D-02 0.131136D-02 0.640676D+00 22 0.133805D+01 0.388316D+00 0.154900D+00 0.108821D-02 0.193488D+00 23 0.190400D+01 0.275434D+01 0.157599D+01 0.144279D+01 0.315060D+00 24 0.632578D-01 0.427423D-01 0.167099D+00 0.305267D+02 0.159982D-01 6 7 8 9 10 6 0.000000D+00 7 0.279265D-03 0.000000D+00 8 0.178788D-03 0.489662D-01 0.000000D+00 9 0.767010D-04 0.550740D-05 0.894400D-04 0.000000D+00 10 0.127999D-01 0.197735D-01 0.130893D-01 0.000000D+00 0.000000D+00 11 0.414691D-02 0.440847D-03 0.854810D-03 0.124627D-03 0.164415D-01 12 0.956859D-01 0.322126D-02 0.364803D-02 0.193599D-05 0.302400D-02 13 0.000000D+00 0.456645D-03 0.214609D-03 0.407133D-04 0.191158D-03 14 0.669338D-02 0.372735D-02 0.405635D-02 0.295373D-03 0.181755D-02 15 0.261349D-01 0.184760D-01 0.217434D-01 0.570520D-03 0.826445D-02 16 0.158802D+01 0.961979D-03 0.112548D-01 0.589211D-03 0.232947D-01 17 0.118138D-01 0.424545D+00 0.115064D+01 0.114827D-03 0.125766D+00 18 0.775273D-03 0.408630D-01 0.391855D+00 0.433738D-03 0.251989D+00 19 0.399268D-01 0.153703D+00 0.424720D-01 0.188416D-04 0.450936D-01 20 0.497031D-01 0.218081D+00 0.189096D-01 0.454496D-03 0.192699D-01 21 0.282751D-01 0.134776D-02 0.206810D-02 0.831791D+00 0.892634D-03 22 0.127421D+00 0.527284D-01 0.179410D-01 0.219932D+00 0.156667D+00 23 0.499512D+00 0.102360D+01 0.155535D+00 0.638255D+00 0.207112D+01 24 0.543797D-01 0.184143D+00 0.263622D-01 0.151434D+01 0.359842D-01 11 12 13 14 15 11 0.000000D+00 12 0.723858D-04 0.000000D+00 13 0.920783D-02 0.270224D-03 0.000000D+00 14 0.150363D+00 0.568319D-02 0.496453D-02 0.000000D+00 15 0.731402D+00 0.245504D-01 0.562807D-02 0.182630D-01 0.000000D+00 16 0.541728D-02 0.329223D+00 0.796272D-03 0.464638D-01 0.206260D+00 17 0.216991D-01 0.135529D-01 0.462413D-02 0.572920D-01 0.297155D+00 18 0.419268D-01 0.324813D-01 0.520595D-02 0.894193D-01 0.415628D+00 19 0.137735D+00 0.122392D+00 0.142592D-02 0.241676D-01 0.123098D+00 20 0.658410D-02 0.198341D-01 0.420183D-03 0.375476D-02 0.148028D-01 21 0.159501D-01 0.184637D-01 0.464051D+00 0.980329D-02 0.525089D-01 22 0.215083D-01 0.147041D+00 0.910388D-01 0.100233D-02 0.546531D-03 23 0.159861D+00 0.501545D-01 0.179456D-01 0.363367D-01 0.480620D-01 24 0.104181D+01 0.125896D-01 0.631218D+00 0.325676D-01 0.448433D-01 16 17 18 19 20 16 0.000000D+00 17 0.235061D-05 0.000000D+00 18 0.487108D-03 0.290874D-01 0.000000D+00 19 0.216405D-01 0.542141D-02 0.120012D-01 0.000000D+00 20 0.332153D-01 0.196885D-01 0.190025D-01 0.619800D-04 0.000000D+00 21 0.919627D-02 0.186873D-03 0.490763D-04 0.117525D-01 0.117677D-01 22 0.481482D-01 0.589575D-02 0.696070D-02 0.265799D-01 0.107617D+00 23 0.892266D-01 0.120621D+00 0.180285D+00 0.384651D+00 0.129276D-01 24 0.194846D-01 0.306156D-01 0.480680D-02 0.320530D-01 0.336346D-02 21 22 23 24 21 0.000000D+00 22 0.700728D-04 0.000000D+00 23 0.728073D-03 0.190160D-03 0.000000D+00 24 0.912377D-04 0.387747D-04 0.620438D-03 0.000000D+00 3rd Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 -0.785240D+02 2 -0.358487D+00 -0.501656D+02 3 0.123470D+01 -0.962065D+02 -0.996801D+02 4 -0.213806D-02 -0.424638D-01 -0.129529D-01 -0.977446D+02 5 -0.218969D+00 0.367103D+01 0.500985D+01 -0.303191D+01 -0.153637D+03 6 0.263774D+02 -0.482144D+00 0.689417D+00 -0.108653D-01 -0.104805D+01 7 -0.234295D+00 0.206743D+02 0.607967D+01 -0.271365D-02 -0.106751D+00 8 -0.679250D+00 0.470466D+02 0.201987D+02 -0.268178D-01 -0.331469D+00 9 0.118288D-01 -0.304148D+00 -0.533747D+00 0.178285D+02 0.371450D+02 10 0.125891D+02 0.329935D+02 0.484394D+02 -0.375960D-02 0.515857D+00 11 -0.134505D+01 0.725528D+01 0.442945D+01 0.132950D-01 -0.873381D+00 12 0.137218D+03 0.346349D+01 0.103521D+02 0.248059D+00 0.666711D+01 13 -0.808115D+00 -0.503103D+00 -0.999574D+00 0.210113D+03 0.198913D+03 14 0.955378D+01 0.834644D+01 0.194054D+02 0.474828D+01 0.246799D+02 15 0.397380D+02 0.454411D+02 0.965643D+02 0.650058D+02 0.704445D+02 16 -0.315591D+03 0.136269D+00 0.143648D+01 0.774798D-02 0.732966D+00 17 -0.798365D+00 -0.227386D+03 -0.273832D+02 -0.362175D-01 0.312696D+01 18 0.687047D+00 0.217805D+02 0.217101D+02 -0.118169D-01 -0.413333D+00 19 0.371238D+02 0.144750D+02 0.219700D+02 -0.798107D-02 -0.866983D+00 20 0.507649D+02 0.346545D+02 0.190082D+02 -0.250801D-02 0.381099D+00 21 0.426160D+02 -0.112120D+01 -0.289404D+01 0.902630D+00 0.260910D+03 22 0.240816D+03 0.551254D+02 0.478974D+02 0.832563D-01 0.681897D+02 23 0.408794D+03 0.581291D+03 0.581319D+03 0.107201D+03 0.828131D+02 24 0.327135D+02 0.572646D+02 0.653621D+02 0.218555D+04 0.531895D+00 6 7 8 9 10 6 -0.354072D+01 7 0.271475D-01 -0.117191D+01 8 -0.112967D+00 -0.544178D+01 -0.730685D+01 9 0.948145D-02 -0.479397D+00 -0.384737D+00 -0.246211D+01 10 -0.374123D+01 -0.162632D+02 -0.172055D+02 -0.221006D+00 -0.827862D+01 11 -0.432116D+01 -0.211847D+01 -0.884941D+01 -0.659076D-01 -0.822799D+01 12 -0.217327D+02 -0.331743D+01 -0.308832D+01 -0.715464D+00 -0.386662D+02 13 0.332298D+00 -0.533405D+00 -0.720394D+00 -0.102888D+03 -0.724461D+00 14 0.657524D+00 -0.296706D+01 -0.419458D+01 -0.383049D+01 -0.917325D+01 15 0.248928D+01 -0.148778D+02 -0.201273D+02 -0.299303D+02 -0.396742D+02 16 0.540307D+02 -0.212074D-01 -0.487541D+00 -0.361570D-01 0.144933D+02 17 0.877477D-01 0.274892D+02 0.412879D+02 -0.204919D+00 0.263734D+02 18 -0.511795D+00 -0.205917D+01 -0.525376D+01 -0.119789D+00 -0.933357D+01 19 -0.196606D+02 -0.380881D+01 -0.116515D+02 0.119347D+00 -0.914713D+01 20 -0.180430D+02 -0.283866D+01 -0.215087D+02 0.776204D-01 -0.141103D+02 21 -0.889540D+01 0.103711D+01 -0.278857D+00 -0.290268D+01 -0.436501D+01 22 -0.585365D+02 -0.216012D+02 -0.778131D+01 -0.108390D+01 -0.393049D+02 23 -0.902899D+02 -0.217644D+03 -0.746663D+02 -0.852791D+00 -0.211995D+03 24 -0.254742D+00 -0.145881D+02 -0.744321D+01 0.424116D+02 -0.224607D+02 11 12 13 14 15 11 -0.133174D+02 12 -0.557371D+01 -0.589478D+02 13 0.179184D+00 -0.133893D+01 -0.142908D+03 14 0.841246D+01 -0.182192D+02 -0.227822D+02 -0.103881D+02 15 0.403114D+02 -0.648119D+02 -0.180576D+03 -0.612703D+02 -0.854990D+02 16 -0.484023D+00 0.148114D+03 -0.130721D+01 0.998936D+01 0.420667D+02 17 0.751241D+01 0.268389D+01 -0.177887D+00 0.688392D+01 0.384321D+02 18 -0.264626D+01 -0.203186D+01 -0.106076D+00 -0.117451D+01 -0.625224D+01 19 -0.645658D+01 -0.308548D+02 0.773673D+00 -0.635805D+00 -0.265766D+01 20 -0.699321D+01 -0.441867D+02 0.129257D-01 -0.450717D+01 -0.204566D+02 21 0.860292D+00 -0.389674D+02 -0.986828D+02 -0.288758D+02 -0.415897D+02 22 -0.485536D+01 -0.210153D+03 -0.382693D+02 -0.176661D+02 -0.855769D+02 23 -0.472710D+01 -0.397103D+03 -0.949777D+02 -0.966683D+02 -0.477469D+03 24 0.379166D+01 -0.393299D+02 -0.126397D+04 -0.384147D+02 -0.445002D+03 16 17 18 19 20 16 -0.865914D+02 17 -0.908786D+00 -0.686483D+02 18 0.737296D+00 0.135657D+02 -0.170032D+01 19 0.399216D+02 0.169215D+02 -0.106161D+02 -0.607004D+01 20 0.519580D+02 0.392040D+02 -0.101434D+02 -0.294557D+02 -0.117795D+02 21 0.414670D+02 -0.281966D+00 -0.847765D-01 -0.576682D+01 -0.975388D+01 22 0.237859D+03 0.567722D+02 -0.144224D+02 -0.379077D+02 -0.542912D+02 23 0.404208D+03 0.582501D+03 -0.190047D+03 -0.133808D+03 -0.218039D+03 24 0.311314D+02 0.544892D+02 -0.248720D+02 -0.141593D+02 -0.276301D+02 21 22 23 24 21 -0.932739D+02 22 -0.183394D+03 -0.166901D+03 23 -0.281013D+03 -0.157950D+04 -0.210768D+04 24 -0.226379D+03 -0.167442D+03 -0.264671D+04 -0.955268D+04 4th Deriv. contributions to X Matrix (in cm^-1) ----------------------------------------------- 1 2 3 4 5 1 0.400071D+02 2 0.199553D+00 0.266828D+02 3 0.137396D+00 0.509016D+02 0.514153D+02 4 0.371914D-02 0.702267D-02 0.128914D-01 0.519566D+02 5 0.336449D+00 0.326218D+00 0.453712D+00 0.513765D+00 0.563453D+02 6 -0.625631D+02 -0.811956D+00 -0.216373D+00 0.000000D+00 -0.147866D+00 7 -0.435198D+00 -0.381506D+02 -0.226553D+02 0.000000D+00 0.202631D+00 8 -0.660100D+00 -0.442501D+02 -0.316535D+02 0.000000D+00 0.417838D+00 9 -0.147207D+00 -0.638488D-01 -0.742301D-01 -0.332082D+02 -0.474686D+02 10 -0.114456D+02 -0.326076D+02 -0.507344D+02 -0.241346D-01 0.489707D+00 11 -0.192498D+01 -0.340073D+01 -0.291682D+01 0.000000D+00 0.292141D-01 12 -0.127963D+03 -0.614918D+01 -0.133910D+02 -0.871444D-01 0.316523D+01 13 -0.136817D+00 -0.834973D+00 -0.179845D+01 -0.212432D+03 -0.132902D+03 14 -0.989659D+01 -0.885738D+01 -0.204116D+02 -0.471034D+01 -0.834242D+01 15 -0.402093D+02 -0.448352D+02 -0.963496D+02 -0.649435D+02 -0.594466D+02 16 0.165914D+03 0.218356D+00 0.114070D+00 0.000000D+00 0.318625D+00 17 0.206579D+00 0.121880D+03 0.169571D+02 0.474029D-02 0.321814D+00 18 -0.143984D+01 -0.337831D+02 -0.430648D+02 0.000000D+00 0.591420D-01 19 -0.414415D+02 -0.173346D+02 -0.176816D+02 0.000000D+00 -0.789899D-01 20 -0.546844D+02 -0.389429D+02 -0.198535D+02 0.000000D+00 0.185769D+00 21 -0.444130D+02 -0.180637D+01 -0.363570D+00 -0.161377D+00 -0.161551D+03 22 -0.238819D+03 -0.559865D+02 -0.426857D+02 0.849927D-01 -0.557314D+02 23 -0.412045D+03 -0.584570D+03 -0.582645D+03 -0.108596D+03 -0.688250D+02 24 -0.344752D+02 -0.548938D+02 -0.661972D+02 -0.221823D+04 -0.673415D+01 6 7 8 9 10 6 0.731279D+00 7 -0.465868D+00 -0.466178D+00 8 -0.181208D+00 0.132578D+01 0.279982D+01 9 -0.411384D-01 0.957706D-01 0.284352D-01 -0.216768D+01 10 0.308199D+00 0.665379D+01 0.117140D+02 0.109353D+00 0.512350D+01 11 0.201037D+00 0.678409D-01 0.221316D+01 -0.301159D-01 0.267143D+01 12 0.949578D+01 0.136918D+01 0.306221D+01 -0.753695D-01 0.142933D+02 13 0.000000D+00 0.590006D+00 0.658016D+00 0.740804D+02 0.130055D+01 14 -0.429641D+00 0.290154D+01 0.436772D+01 0.177951D+01 0.894867D+01 15 -0.254381D+01 0.147601D+02 0.210133D+02 0.286054D+02 0.401626D+02 16 -0.763089D+02 -0.353703D+00 -0.695103D+00 -0.131749D+00 -0.126513D+02 17 -0.978437D+00 -0.476610D+02 -0.503469D+02 -0.648445D-01 -0.300938D+02 18 -0.124869D+00 0.137550D+01 0.600799D+00 0.238672D+00 0.402301D+01 19 0.957070D+01 0.316941D+00 0.488898D+01 0.000000D+00 0.280508D+01 20 0.124560D+02 0.177124D+01 0.174458D+02 0.406651D-01 0.818987D+01 21 0.103377D+02 0.000000D+00 0.482621D+00 0.836163D+00 0.378806D+01 22 0.586405D+02 0.226717D+02 0.960551D+01 0.115785D+01 0.353844D+02 23 0.895592D+02 0.217890D+03 0.749430D+02 -0.376831D+00 0.210311D+03 24 0.000000D+00 0.135561D+02 0.766735D+01 -0.569887D+02 0.231430D+02 11 12 13 14 15 11 0.632168D+01 12 0.612413D+01 0.431459D+02 13 -0.359878D+00 0.108352D+01 0.125285D+03 14 -0.822322D+01 0.207011D+02 0.129811D+02 0.596792D+01 15 -0.407664D+02 0.746719D+02 0.182763D+03 0.614476D+02 0.900515D+02 16 -0.211999D+01 -0.139765D+03 -0.114222D+00 -0.105582D+02 -0.428434D+02 17 -0.346895D+01 -0.441717D+01 -0.672542D+00 -0.727559D+01 -0.381608D+02 18 -0.156850D+00 0.152796D+01 0.971569D+00 0.133767D+01 0.626785D+01 19 0.143952D+00 0.203416D+02 0.000000D+00 0.660962D+00 0.258134D+01 20 0.189230D+01 0.415958D+02 0.565953D+00 0.491708D+01 0.211495D+02 21 0.280232D+00 0.374274D+02 0.524579D+02 0.120450D+02 0.377335D+02 22 0.488523D+01 0.210259D+03 0.223179D+02 0.191680D+02 0.941805D+02 23 0.625080D+01 0.385030D+03 0.950981D+02 0.932932D+02 0.468992D+03 24 -0.495744D+01 0.397203D+02 0.119600D+04 0.356052D+02 0.425117D+03 16 17 18 19 20 16 0.427536D+02 17 0.218693D+00 0.363301D+02 18 -0.143319D+01 -0.263868D+02 -0.185602D+00 19 -0.414202D+02 -0.168358D+02 0.212828D+01 0.304553D+01 20 -0.541239D+02 -0.420025D+02 0.558612D+01 0.227113D+02 0.118841D+02 21 -0.436650D+02 -0.219399D+01 -0.221184D+00 0.391737D+01 0.866561D+01 22 -0.234380D+03 -0.594816D+02 0.121390D+02 0.286600D+02 0.638413D+02 23 -0.405118D+03 -0.583516D+03 0.190359D+03 0.134813D+03 0.216442D+03 24 -0.335164D+02 -0.524585D+02 0.246129D+02 0.145635D+02 0.264376D+02 21 22 23 24 21 0.509055D+02 22 0.173521D+03 0.154990D+03 23 0.279280D+03 0.156008D+04 0.208428D+04 24 0.211135D+03 0.177930D+03 0.252547D+04 0.900160D+04 Total Anharmonic X Matrix (in cm^-1) ------------------------------------ 1 2 3 4 5 1 -0.385170D+02 2 -0.158933D+00 -0.234828D+02 3 0.137210D+01 -0.453048D+02 -0.482648D+02 4 0.158107D-02 -0.354411D-01 -0.615081D-04 -0.457880D+02 5 0.117486D+00 0.399726D+01 0.546358D+01 -0.251812D+01 -0.972916D+02 6 -0.361813D+02 -0.129382D+01 0.473485D+00 -0.108649D-01 -0.119591D+01 7 -0.669415D+00 -0.174506D+02 -0.165520D+02 -0.271101D-02 0.959138D-01 8 -0.133910D+01 0.285243D+01 -0.114360D+02 -0.268178D-01 0.863701D-01 9 -0.135324D+00 -0.367996D+00 -0.607952D+00 -0.152984D+02 -0.102200D+02 10 0.115042D+01 0.388318D+00 -0.218834D+01 -0.278349D-01 0.100559D+01 11 -0.326879D+01 0.385518D+01 0.151747D+01 0.133125D-01 -0.844165D+00 12 0.934135D+01 -0.268569D+01 -0.301579D+01 0.161531D+00 0.983233D+01 13 -0.944929D+00 -0.133805D+01 -0.279405D+01 -0.195818D+01 0.662442D+02 14 -0.336639D+00 -0.510808D+00 -0.968533D+00 0.454007D-01 0.163463D+02 15 -0.446874D+00 0.607086D+00 0.390572D+00 0.168954D+00 0.111109D+02 16 -0.149676D+03 0.354625D+00 0.155058D+01 0.774798D-02 0.105161D+01 17 -0.591658D+00 -0.105504D+03 -0.104252D+02 -0.314772D-01 0.344882D+01 18 -0.730372D+00 -0.117998D+02 -0.213177D+02 -0.118008D-01 -0.353880D+00 19 -0.357158D+01 -0.248360D+01 0.438520D+01 -0.797764D-02 -0.945971D+00 20 -0.310189D+01 -0.355116D+01 -0.660938D+00 -0.250767D-02 0.567234D+00 21 -0.155894D+01 -0.290113D+01 -0.325326D+01 0.742565D+00 0.999990D+02 22 0.333496D+01 -0.472850D+00 0.536661D+01 0.169337D+00 0.126518D+02 23 -0.134706D+01 -0.524849D+00 0.250044D+00 0.484004D-01 0.143032D+02 24 -0.169847D+01 0.241356D+01 -0.668033D+00 -0.215179D+01 -0.618626D+01 6 7 8 9 10 6 -0.280944D+01 7 -0.438441D+00 -0.163809D+01 8 -0.293997D+00 -0.406703D+01 -0.450703D+01 9 -0.315802D-01 -0.383621D+00 -0.356213D+00 -0.462979D+01 10 -0.342023D+01 -0.958965D+01 -0.547837D+01 -0.111652D+00 -0.315512D+01 11 -0.411597D+01 -0.205019D+01 -0.663540D+01 -0.958988D-01 -0.554012D+01 12 -0.121413D+02 -0.194503D+01 -0.224678D-01 -0.790832D+00 -0.243699D+02 13 0.332299D+00 0.570579D-01 -0.621638D-01 -0.288071D+02 0.576284D+00 14 0.234577D+00 -0.617860D-01 0.177205D+00 -0.205068D+01 -0.222762D+00 15 -0.284005D-01 -0.992327D-01 0.907746D+00 -0.132432D+01 0.496663D+00 16 -0.206902D+02 -0.373948D+00 -0.117139D+01 -0.167317D+00 0.186529D+01 17 -0.878876D+00 -0.197473D+02 -0.790832D+01 -0.269648D+00 -0.359457D+01 18 -0.635889D+00 -0.642808D+00 -0.426111D+01 0.119318D+00 -0.505857D+01 19 -0.100500D+02 -0.333817D+01 -0.672006D+01 0.119366D+00 -0.629695D+01 20 -0.553729D+01 -0.849346D+00 -0.404390D+01 0.118740D+00 -0.590118D+01 21 0.147054D+01 0.103846D+01 0.205832D+00 -0.123472D+01 -0.576052D+00 22 0.231433D+00 0.112330D+01 0.184214D+01 0.293879D+00 -0.376385D+01 23 -0.231127D+00 0.126911D+01 0.432285D+00 -0.591367D+00 0.387873D+00 24 -0.200362D+00 -0.847823D+00 0.250505D+00 -0.130628D+02 0.718345D+00 11 12 13 14 15 11 -0.699577D+01 12 0.550496D+00 -0.158019D+02 13 -0.171486D+00 -0.255141D+00 -0.176230D+02 14 0.339605D+00 0.248754D+01 -0.979608D+01 -0.442022D+01 15 0.276404D+00 0.988459D+01 0.219227D+01 0.195537D+00 0.455259D+01 16 -0.259859D+01 0.867816D+01 -0.142063D+01 -0.522386D+00 -0.570435D+00 17 0.406517D+01 -0.171972D+01 -0.845805D+00 -0.334385D+00 0.568409D+00 18 -0.276119D+01 -0.471420D+00 0.870699D+00 0.252578D+00 0.431234D+00 19 -0.617489D+01 -0.103908D+02 0.775099D+00 0.493241D-01 0.467727D-01 20 -0.509433D+01 -0.257106D+01 0.579299D+00 0.413667D+00 0.707755D+00 21 0.115647D+01 -0.152152D+01 -0.457608D+02 -0.168211D+02 -0.380368D+01 22 0.513809D-01 0.252795D+00 -0.158603D+02 0.150291D+01 0.860411D+01 23 0.168356D+01 -0.120227D+02 0.138275D+00 -0.333878D+01 -0.842832D+01 24 -0.123967D+00 0.403020D+00 -0.673441D+02 -0.277695D+01 -0.198400D+02 16 17 18 19 20 16 -0.438378D+02 17 -0.690091D+00 -0.323182D+02 18 -0.695402D+00 -0.127919D+02 -0.188593D+01 19 -0.147701D+01 0.912017D-01 -0.847582D+01 -0.302451D+01 20 -0.213268D+01 -0.277880D+01 -0.453825D+01 -0.674436D+01 0.104648D+00 21 -0.218880D+01 -0.247577D+01 -0.305911D+00 -0.183770D+01 -0.107650D+01 22 0.352784D+01 -0.270349D+01 -0.227648D+01 -0.922107D+01 0.965765D+01 23 -0.821405D+00 -0.894840D+00 0.492301D+00 0.138928D+01 -0.158378D+01 24 -0.236549D+01 0.206132D+01 -0.254265D+00 0.436179D+00 -0.118919D+01 21 22 23 24 21 -0.423684D+02 22 -0.987339D+01 -0.119112D+02 23 -0.173233D+01 -0.194199D+02 -0.233996D+02 24 -0.152439D+02 0.104882D+02 -0.121239D+03 -0.551082D+03 ================================================== Deperturbed terms for anharmonicity ================================================== Variational Matrix Definition ----------------------------- NOTE: Types of resonances: 1-2: Fermi resonance - TERM < v+1_i | H | v+2_j> 2-2: Darling-Dennison 2-2 res. - TERM < v+1_i+1_j | H | v+1_k+1_l> 1-1: Darling-Dennison 1-1 res. - TERM < v+1_i | H | v+1_j> 1-3: Darling-Dennison 1-3 res. - TERM < v+1_i | H | v+1_j+1_k+1_l> Type | State 1 | Off-Diagonal | State 2 WARNING: Ignored excessive variational term between states: |24(1)> and |15(1)> WARNING: Ignored excessive variational term between states: |24(1)> and |23(1)> WARNING: Ignored excessive variational term between states: |24(2)> and |15(2)> WARNING: Ignored excessive variational term between states: |24(2)> and |23(2)> WARNING: Ignored excessive variational term between states: |15(1)> and |14(1)> -- -- -- -- -- -- 2-2 | 13(2) | | 22(2) | 0.37948D+03 | -0.23493D+02 | 0.53207D+03 -- -- -- -- -- -- 1-2 | 22(1) | | 13(1) 24(1) | 0.27795D+03 | 0.26345D+02 | -0.10355D+04 -- -- -- -- -- -- 1-2 | 21(1) | | 13(1) 24(1) | 0.42707D+03 | 0.59309D+02 | -0.10355D+04 -- -- -- -- -- -- 1-2 | 11(1) | | 20(1) 23(1) | 0.10217D+04 | -0.15512D+01 | 0.90505D+03 -- -- -- -- -- -- 1-2 | 19(1) | | 11(1) 22(1) | 0.13004D+04 | 0.88508D+01 | 0.12997D+04 -- -- -- -- -- -- 2-2 | 7(2) | | 18(2) | 0.29171D+04 | 0.56995D+01 | 0.29501D+04 -- -- -- -- -- -- 1-2 | 6(1) | | 12(2) | 0.16073D+04 | 0.54659D+02 | 0.15729D+04 -- -- -- -- -- -- 1-2 | 5(1) | | 9(2) | 0.23616D+04 | 0.29660D+02 | 0.23784D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 8(2) | 0.28435D+04 | 0.39526D+02 | 0.28537D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 7(2) | 0.28435D+04 | 0.16790D+02 | 0.29171D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 7(1) 8(1) | 0.28435D+04 | -0.14876D+02 | 0.28875D+04 -- -- -- -- -- -- 1-2 | 3(1) | | 18(2) | 0.28435D+04 | 0.25372D+02 | 0.29501D+04 -- -- -- -- -- -- 1-1 | 3(1) | | 2(1) | 0.28435D+04 | 0.46959D+02 | 0.29261D+04 -- -- -- -- -- -- 1-2 | 2(1) | | 7(2) | 0.29261D+04 | 0.26835D+02 | 0.29171D+04 -- -- -- -- -- -- 2-2 | 2(2) | | 17(2) | 0.58053D+04 | -0.59246D+02 | 0.58353D+04 -- -- -- -- -- -- 1-2 | 17(1) | | 18(1) 7(1) | 0.29500D+04 | 0.26272D+02 | 0.29365D+04 -- -- -- -- -- -- 1-2 | 1(1) | | 6(2) | 0.33313D+04 | 0.58026D+02 | 0.32091D+04 Projection of DVPT2 states on New Variational States ---------------------------------------------------- NOTE: Only states with projection lower than 80% are shown below. ## LOW CHANGES WITH RESPECT TO THE DEPERTURBED STATES (<=50%) ## State |19(1)> has overlap of 52.1% with state 13 State |6(1)> has overlap of 65.0% with state 17 State |5(1)> has overlap of 63.7% with state 18 State |3(1)> has overlap of 62.2% with state 20 State |17(1)> has overlap of 62.4% with state 22 State |12(2)> has overlap of 65.0% with state 60 State |22(1);11(1)> has overlap of 52.1% with state 75 State |9(2)> has overlap of 63.7% with state 102 State |8(2)> has overlap of 64.4% with state 129 State |8(1);7(1)> has overlap of 78.2% with state 143 State |7(2)> has overlap of 65.3% with state 144 State |18(1);7(1)> has overlap of 62.4% with state 159 State |18(2)> has overlap of 72.6% with state 160 State |2(2)> has overlap of 62.3% with state 255 State |17(2)> has overlap of 62.3% with state 277 ## HIGH CHANGES WITH RESPECT TO THE DEPERTURBED STATES ## State |2(1)> has overlap of 37.8% with state 21 Vibrational Energies (cm^-1) ---------------------------- Mode(n) E(depert.) E(after diag.) 1(1) 3331.292 3354.449 2(1) 2926.126 2976.730 3(1) 2843.468 2793.862 5(1) 2361.579 2339.171 6(1) 1607.335 1647.435 17(1) 2949.959 2970.353 19(1) 1300.434 1308.928 21(1) 427.069 429.477 22(1) 277.945 278.464 2(2) 5805.287 5759.169 6(2) 3209.051 3185.893 7(2) 2917.104 2900.264 8(2) 2853.698 2870.913 9(2) 2378.429 2400.837 12(2) 1572.932 1532.832 13(2) 379.477 375.942 17(2) 5835.281 5881.399 18(2) 2950.150 2946.976 22(2) 532.068 535.603 8(1) 7(1) 2887.479 2889.280 18(1) 7(1) 2936.508 2916.114 22(1) 11(1) 1299.706 1291.212 24(1) 13(1) -1035.529 -1038.456 ================================================== Anharmonic Zero Point Energy ================================================== Anharmonic X0 Term ------------------ U term : cm-1 = -0.21522 ; Kcal/mol = -0.001 ; KJ/mol = -0.003 Coriolis : cm-1 = -3.04951 ; Kcal/mol = -0.009 ; KJ/mol = -0.036 Anharmonic : cm-1 = -147.67560 ; Kcal/mol = -0.422 ; KJ/mol = -1.767 Total X0 : cm-1 = -150.94033 ; Kcal/mol = -0.432 ; KJ/mol = -1.806 Anharmonic Zero Point Energy ---------------------------- Harmonic : cm-1 = 17782.98836 ; Kcal/mol = 50.844 ; KJ/mol = 212.732 Anharmonic Pot.: cm-1 = -635.31861 ; Kcal/mol = -1.816 ; KJ/mol = -7.600 Watson+Coriolis: cm-1 = 13.31810 ; Kcal/mol = 0.038 ; KJ/mol = 0.159 Total Anharm : cm-1 = 17160.98785 ; Kcal/mol = 49.066 ; KJ/mol = 205.291 ================================================== Vibrational Energies at Anharmonic Level ================================================== Units: Vibrational energies and rotational constants in cm^-1. NOTE: Transition energies are given with respect to the ground state. NOTE: H and L indicates if there is a high or low overlap with the state to which it is assigned. In absence of indicator, the state is unchanged or nearly unchanged after variational correction. Reference Data -------------- E(harm) E(anharm) Aa(x) Ba(y) Ca(z) Equilibrium Geometry 0.708830 0.079110 0.072944 Ground State 17782.988 17160.988 0.718515 0.075769 0.070145 Fundamental Bands ----------------- Mode(n) Status E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(1) active 3503.546 3354.449 0.719124 0.075521 0.069951 L 2(1) active 3064.050 2976.730 0.717893 0.075691 0.070087 H 3(1) active 2989.209 2793.862 0.720075 0.075392 0.069845 4(1) active 2692.670 2590.731 0.717880 0.075694 0.070076 H 5(1) active 2444.133 2339.171 0.737326 0.075985 0.070532 H 6(1) active 1660.270 1647.435 0.717286 0.075802 0.070183 7(1) active 1501.229 1460.190 0.720187 0.075765 0.070341 8(1) active 1463.904 1431.356 0.707237 0.075754 0.069943 9(1) active 1240.732 1193.844 0.719790 0.075526 0.069902 10(1) active 1173.055 1131.969 0.716323 0.075731 0.070102 11(1) active 1048.684 1021.730 0.712858 0.075760 0.070063 12(1) active 850.038 802.268 0.710653 0.076456 0.070644 13(1) active 295.404 207.362 0.724633 0.073701 0.068383 14(1) active 141.659 124.971 0.716069 0.074657 0.069082 15(1) active 45.847 55.976 0.729099 0.076311 0.070339 16(1) active 3580.729 3407.791 0.719924 0.075434 0.069876 H 17(1) active 3096.571 2970.353 0.717836 0.075781 0.070151 18(1) active 1518.341 1476.961 0.729667 0.075783 0.070162 H 19(1) active 1341.705 1308.928 0.715117 0.075901 0.070215 20(1) active 982.681 963.234 0.715253 0.075894 0.070231 21(1) active 515.582 429.477 0.704414 0.075299 0.069593 22(1) active 304.014 278.464 0.717636 0.075766 0.070117 23(1) active 66.094 -56.595 0.723512 0.075764 0.070173 24(1) active 45.829 -1175.546 0.733953 0.072417 0.067877 Overtones --------- Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 1(2) 7007.092 6585.550 0.719733 0.075273 0.069758 H 2(2) 6128.099 5759.169 0.717270 0.075612 0.070030 3(2) 5978.418 5590.406 0.721634 0.075014 0.069545 4(2) 5385.340 5089.887 0.717245 0.075619 0.070007 5(2) 4888.267 4528.575 0.756136 0.076201 0.070920 6(2) 3320.540 3185.893 0.716058 0.075835 0.070222 H 7(2) 3002.458 2900.264 0.721858 0.075760 0.070538 H 8(2) 2927.808 2870.913 0.695958 0.075738 0.069741 H 9(2) 2481.464 2400.837 0.721065 0.075283 0.069660 10(2) 2346.110 2257.628 0.714131 0.075693 0.070060 11(2) 2097.368 2029.428 0.707200 0.075750 0.069981 H 12(2) 1700.075 1532.832 0.702791 0.077143 0.071144 13(2) 590.808 375.942 0.730750 0.071633 0.066622 14(2) 283.318 241.101 0.713623 0.073544 0.068020 15(2) 91.695 121.058 0.739682 0.076853 0.070533 16(2) 7161.459 6727.906 0.721332 0.075098 0.069607 H 17(2) 6193.142 5881.399 0.717157 0.075792 0.070157 H 18(2) 3036.682 2946.976 0.740818 0.075797 0.070180 19(2) 2683.409 2594.819 0.711718 0.076033 0.070286 20(2) 1965.362 1926.677 0.711990 0.076018 0.070317 21(2) 1031.163 769.400 0.690312 0.074829 0.069040 22(2) 608.028 535.603 0.716756 0.075762 0.070090 23(2) 132.189 -159.990 0.728508 0.075758 0.070201 24(2) 91.657 -3453.256 0.749391 0.069065 0.065610 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) Aa(x) Ba(y) Ca(z) 2(1) 1(1) 6567.596 6257.260 0.718501 0.075443 0.069894 3(1) 1(1) 6492.755 6176.132 0.720684 0.075143 0.069652 3(1) 2(1) 6053.259 5724.290 0.719452 0.075313 0.069788 4(1) 1(1) 6196.216 5922.025 0.718489 0.075446 0.069882 4(1) 2(1) 5756.720 5516.822 0.717258 0.075616 0.070018 4(1) 3(1) 5681.879 5434.199 0.719440 0.075316 0.069776 5(1) 1(1) 5947.679 5692.988 0.737935 0.075737 0.070339 5(1) 2(1) 5508.183 5291.703 0.736703 0.075907 0.070475 5(1) 3(1) 5433.343 5210.510 0.738885 0.075607 0.070233 5(1) 4(1) 5136.804 4949.792 0.736691 0.075910 0.070464 6(1) 1(1) 5163.816 4902.446 0.717895 0.075554 0.069990 6(1) 2(1) 4724.320 4532.167 0.716664 0.075724 0.070126 6(1) 3(1) 4649.479 4451.276 0.718846 0.075424 0.069884 6(1) 4(1) 4352.940 4198.055 0.716651 0.075727 0.070114 6(1) 5(1) 4104.404 3967.718 0.736097 0.076018 0.070571 7(1) 1(1) 5004.775 4790.813 0.720796 0.075517 0.070148 7(1) 2(1) 4565.278 4368.866 0.719564 0.075686 0.070284 7(1) 3(1) 4490.438 4287.106 0.721746 0.075387 0.070042 7(1) 4(1) 4193.899 4050.919 0.719552 0.075689 0.070272 7(1) 5(1) 3945.362 3821.865 0.738997 0.075981 0.070729 7(1) 6(1) 3161.499 3067.086 0.718958 0.075798 0.070380 8(1) 1(1) 4967.450 4761.309 0.707846 0.075506 0.069750 8(1) 2(1) 4527.954 4360.335 0.706614 0.075675 0.069886 8(1) 3(1) 4453.113 4263.388 0.708796 0.075376 0.069643 8(1) 4(1) 4156.574 4022.061 0.706602 0.075679 0.069874 8(1) 5(1) 3908.038 3793.021 0.726047 0.075970 0.070331 8(1) 6(1) 3124.174 3038.397 0.706008 0.075787 0.069982 H 8(1) 7(1) 2965.133 2889.280 0.708908 0.075749 0.070140 9(1) 1(1) 4744.278 4525.001 0.720399 0.075278 0.069709 9(1) 2(1) 4304.782 4119.603 0.719167 0.075448 0.069845 9(1) 3(1) 4229.941 4036.705 0.721349 0.075148 0.069603 9(1) 4(1) 3933.402 3769.278 0.719155 0.075451 0.069834 9(1) 5(1) 3684.866 3545.203 0.738601 0.075742 0.070290 9(1) 6(1) 2901.002 2801.148 0.718561 0.075559 0.069941 9(1) 7(1) 2741.961 2653.651 0.721461 0.075521 0.070099 9(1) 8(1) 2704.636 2624.844 0.708511 0.075510 0.069701 10(1) 1(1) 4676.601 4464.412 0.716932 0.075483 0.069909 10(1) 2(1) 4237.105 4058.484 0.715700 0.075653 0.070045 10(1) 3(1) 4162.264 3973.249 0.717882 0.075353 0.069803 10(1) 4(1) 3865.725 3722.673 0.715688 0.075656 0.070033 10(1) 5(1) 3617.189 3494.554 0.735133 0.075947 0.070490 10(1) 6(1) 2833.325 2735.884 0.715094 0.075764 0.070141 10(1) 7(1) 2674.284 2582.569 0.717994 0.075727 0.070299 10(1) 8(1) 2636.959 2557.847 0.705044 0.075716 0.069901 10(1) 9(1) 2413.787 2325.702 0.717598 0.075488 0.069860 11(1) 1(1) 4552.230 4349.733 0.713467 0.075512 0.069870 11(1) 2(1) 4112.734 3951.691 0.712235 0.075681 0.070005 11(1) 3(1) 4037.893 3866.695 0.714417 0.075382 0.069763 11(1) 4(1) 3741.354 3612.455 0.712223 0.075684 0.069994 11(1) 5(1) 3492.818 3382.444 0.731668 0.075975 0.070451 11(1) 6(1) 2708.954 2624.928 0.711629 0.075792 0.070102 11(1) 7(1) 2549.913 2479.849 0.714529 0.075755 0.070260 11(1) 8(1) 2512.588 2446.430 0.701579 0.075744 0.069861 11(1) 9(1) 2289.416 2215.458 0.714133 0.075516 0.069821 11(1) 10(1) 2221.739 2148.139 0.710665 0.075721 0.070021 12(1) 1(1) 4353.584 4142.902 0.711262 0.076208 0.070451 12(1) 2(1) 3914.087 3725.709 0.710030 0.076378 0.070587 12(1) 3(1) 3839.247 3642.720 0.712212 0.076078 0.070344 12(1) 4(1) 3542.708 3393.161 0.710018 0.076381 0.070575 12(1) 5(1) 3294.171 3173.679 0.729464 0.076672 0.071032 12(1) 6(1) 2510.308 2397.462 0.709424 0.076489 0.070683 12(1) 7(1) 2351.267 2260.513 0.712324 0.076452 0.070841 12(1) 8(1) 2313.942 2233.602 0.699374 0.076441 0.070442 12(1) 9(1) 2090.770 1995.322 0.711928 0.076213 0.070402 12(1) 10(1) 2023.093 1909.867 0.708461 0.076418 0.070602 12(1) 11(1) 1898.722 1824.528 0.704996 0.076446 0.070562 13(1) 1(1) 3798.950 3537.709 0.725242 0.073453 0.068190 13(1) 2(1) 3359.454 3132.150 0.724010 0.073623 0.068326 13(1) 3(1) 3284.613 3048.035 0.726192 0.073323 0.068084 13(1) 4(1) 2988.074 2796.135 0.723998 0.073626 0.068315 13(1) 5(1) 2739.538 2635.185 0.743443 0.073917 0.068771 13(1) 6(1) 1955.674 1815.029 0.723404 0.073734 0.068422 13(1) 7(1) 1796.633 1667.609 0.726304 0.073697 0.068580 13(1) 8(1) 1759.308 1638.656 0.713354 0.073686 0.068182 13(1) 9(1) 1536.136 1372.399 0.725908 0.073458 0.068141 13(1) 10(1) 1468.459 1339.907 0.722440 0.073663 0.068341 13(1) 11(1) 1344.088 1228.900 0.718975 0.073691 0.068302 13(1) 12(1) 1145.442 1009.375 0.716771 0.074388 0.068883 14(1) 1(1) 3645.205 3455.926 0.716678 0.074409 0.068889 14(1) 2(1) 3205.709 3050.586 0.715446 0.074578 0.069025 14(1) 3(1) 3130.868 2967.470 0.717628 0.074279 0.068783 14(1) 4(1) 2834.329 2715.747 0.715434 0.074582 0.069014 14(1) 5(1) 2585.793 2502.896 0.734880 0.074873 0.069470 14(1) 6(1) 1801.929 1732.540 0.714840 0.074690 0.069121 14(1) 7(1) 1642.888 1585.099 0.717740 0.074652 0.069279 14(1) 8(1) 1605.563 1556.504 0.704790 0.074641 0.068881 14(1) 9(1) 1382.391 1316.764 0.717344 0.074414 0.068840 14(1) 10(1) 1314.714 1256.717 0.713877 0.074619 0.069040 14(1) 11(1) 1190.343 1147.020 0.710412 0.074647 0.069001 14(1) 12(1) 991.697 929.726 0.708207 0.075344 0.069582 14(1) 13(1) 437.063 322.536 0.722187 0.072589 0.067321 15(1) 1(1) 3549.393 3386.822 0.729708 0.076063 0.070146 15(1) 2(1) 3109.897 2982.710 0.728476 0.076233 0.070282 15(1) 3(1) 3035.056 2899.835 0.730658 0.075933 0.070039 15(1) 4(1) 2738.517 2646.877 0.728464 0.076236 0.070270 15(1) 5(1) 2489.981 2428.666 0.747909 0.076527 0.070727 15(1) 6(1) 1706.118 1663.283 0.727870 0.076344 0.070378 15(1) 7(1) 1547.076 1516.067 0.730770 0.076306 0.070536 15(1) 8(1) 1509.751 1488.240 0.717820 0.076295 0.070137 15(1) 9(1) 1286.579 1248.497 0.730373 0.076068 0.070097 15(1) 10(1) 1218.902 1188.442 0.726906 0.076273 0.070297 15(1) 11(1) 1094.532 1077.962 0.723441 0.076301 0.070257 15(1) 12(1) 895.885 868.129 0.721236 0.076998 0.070839 15(1) 13(1) 341.251 265.530 0.735216 0.074243 0.068578 15(1) 14(1) 187.506 181.143 0.726652 0.075199 0.069277 16(1) 1(1) 7084.275 6589.407 0.720533 0.075186 0.069683 16(1) 2(1) 6644.779 6334.272 0.719301 0.075355 0.069818 16(1) 3(1) 6569.938 6252.809 0.721483 0.075056 0.069576 16(1) 4(1) 6273.400 5998.530 0.719289 0.075359 0.069807 16(1) 5(1) 6024.863 5770.421 0.738734 0.075650 0.070264 16(1) 6(1) 5241.000 4994.435 0.718695 0.075467 0.069915 16(1) 7(1) 5081.958 4867.607 0.721595 0.075429 0.070073 16(1) 8(1) 5044.634 4837.976 0.708645 0.075418 0.069674 16(1) 9(1) 4821.462 4601.468 0.721199 0.075191 0.069634 16(1) 10(1) 4753.784 4541.625 0.717731 0.075396 0.069834 16(1) 11(1) 4629.414 4426.902 0.714266 0.075424 0.069794 16(1) 12(1) 4430.767 4218.737 0.712062 0.076121 0.070375 16(1) 13(1) 3876.134 3613.732 0.726041 0.073366 0.068115 16(1) 14(1) 3722.389 3532.239 0.717478 0.074321 0.068814 16(1) 15(1) 3626.577 3463.197 0.730507 0.075976 0.070070 17(1) 1(1) 6600.117 6280.659 0.718445 0.075533 0.069957 17(1) 2(1) 6160.621 5770.581 0.717213 0.075702 0.070093 17(1) 3(1) 6085.780 5783.002 0.719395 0.075403 0.069851 17(1) 4(1) 5789.241 5540.659 0.717201 0.075705 0.070082 17(1) 5(1) 5540.704 5314.987 0.736646 0.075996 0.070538 17(1) 6(1) 4756.841 4556.415 0.716607 0.075813 0.070189 17(1) 7(1) 4597.800 4390.402 0.719507 0.075776 0.070347 17(1) 8(1) 4560.475 4373.407 0.706557 0.075765 0.069949 17(1) 9(1) 4337.303 4143.534 0.719111 0.075537 0.069908 17(1) 10(1) 4269.626 4078.333 0.715644 0.075742 0.070108 17(1) 11(1) 4145.255 3975.734 0.712178 0.075771 0.070069 17(1) 12(1) 3946.609 3750.507 0.709974 0.076467 0.070650 17(1) 13(1) 3391.975 3156.475 0.723953 0.073712 0.068389 17(1) 14(1) 3238.230 3074.595 0.715390 0.074668 0.069088 17(1) 15(1) 3142.418 3006.504 0.728419 0.076322 0.070345 17(1) 16(1) 6677.300 6357.060 0.719244 0.075445 0.069882 18(1) 1(1) 5021.887 4807.523 0.730276 0.075535 0.069969 18(1) 2(1) 4582.391 4391.287 0.729044 0.075705 0.070105 18(1) 3(1) 4507.550 4299.111 0.731226 0.075405 0.069863 18(1) 4(1) 4211.011 4067.680 0.729032 0.075708 0.070093 18(1) 5(1) 3962.474 3838.186 0.748477 0.075999 0.070550 18(1) 6(1) 3178.611 3083.660 0.728438 0.075816 0.070201 H 18(1) 7(1) 3019.570 2916.114 0.731338 0.075779 0.070359 18(1) 8(1) 2982.245 2904.056 0.718388 0.075768 0.069960 18(1) 9(1) 2759.073 2670.925 0.730941 0.075540 0.069920 18(1) 10(1) 2691.396 2603.871 0.727474 0.075745 0.070120 18(1) 11(1) 2567.025 2495.909 0.724009 0.075773 0.070080 18(1) 12(1) 2368.379 2278.758 0.721804 0.076470 0.070662 18(1) 13(1) 1813.745 1685.193 0.735784 0.073715 0.068401 18(1) 14(1) 1660.000 1602.184 0.727220 0.074671 0.069100 18(1) 15(1) 1564.188 1533.368 0.740250 0.076325 0.070357 18(1) 16(1) 5099.070 4884.056 0.731075 0.075448 0.069893 18(1) 17(1) 4614.912 4414.128 0.728987 0.075794 0.070168 19(1) 1(1) 4845.250 4628.154 0.715726 0.075653 0.070022 19(1) 2(1) 4405.754 4224.077 0.714494 0.075823 0.070158 19(1) 3(1) 4330.914 4148.287 0.716676 0.075524 0.069916 19(1) 4(1) 4034.375 3891.157 0.714482 0.075826 0.070146 19(1) 5(1) 3785.838 3661.067 0.733927 0.076117 0.070603 19(1) 6(1) 3001.975 2897.718 0.713888 0.075934 0.070254 19(1) 7(1) 2842.933 2757.286 0.716788 0.075897 0.070412 19(1) 8(1) 2805.609 2725.070 0.703838 0.075886 0.070014 19(1) 9(1) 2582.437 2494.398 0.716392 0.075658 0.069973 19(1) 10(1) 2514.760 2426.106 0.712924 0.075863 0.070173 19(1) 11(1) 2390.389 2315.969 0.709459 0.075892 0.070134 19(1) 12(1) 2191.742 2092.311 0.707255 0.076588 0.070715 19(1) 13(1) 1637.109 1508.570 0.721234 0.073833 0.068454 19(1) 14(1) 1483.364 1425.454 0.712671 0.074789 0.069153 19(1) 15(1) 1387.552 1356.457 0.725700 0.076443 0.070410 19(1) 16(1) 4922.434 4706.748 0.716525 0.075566 0.069947 19(1) 17(1) 4438.276 4250.484 0.714437 0.075913 0.070221 19(1) 18(1) 2860.045 2768.919 0.726268 0.075915 0.070233 20(1) 1(1) 4486.227 4291.424 0.715862 0.075646 0.070037 20(1) 2(1) 4046.731 3885.809 0.714630 0.075815 0.070173 20(1) 3(1) 3971.890 3806.041 0.716812 0.075516 0.069931 20(1) 4(1) 3675.351 3553.963 0.714618 0.075818 0.070162 20(1) 5(1) 3426.814 3325.380 0.734063 0.076110 0.070618 20(1) 6(1) 2642.951 2565.031 0.714024 0.075926 0.070269 20(1) 7(1) 2483.910 2422.574 0.716924 0.075889 0.070427 20(1) 8(1) 2446.585 2390.546 0.703974 0.075878 0.070029 20(1) 9(1) 2223.413 2157.197 0.716527 0.075650 0.069988 20(1) 10(1) 2155.736 2089.302 0.713060 0.075855 0.070188 20(1) 11(1) 2031.365 1979.849 0.709595 0.075884 0.070149 20(1) 12(1) 1832.719 1762.931 0.707390 0.076580 0.070730 20(1) 13(1) 1278.085 1171.175 0.721370 0.073825 0.068469 20(1) 14(1) 1124.340 1088.618 0.712806 0.074781 0.069168 20(1) 15(1) 1028.528 1019.918 0.725836 0.076435 0.070425 20(1) 16(1) 4563.410 4368.892 0.716661 0.075558 0.069962 20(1) 17(1) 4079.252 3910.414 0.714573 0.075905 0.070237 20(1) 18(1) 2501.022 2435.656 0.726404 0.075907 0.070248 20(1) 19(1) 2324.385 2256.923 0.711854 0.076026 0.070301 21(1) 1(1) 4019.128 3756.802 0.705023 0.075051 0.069399 21(1) 2(1) 3579.631 3350.294 0.703791 0.075221 0.069535 21(1) 3(1) 3504.791 3267.283 0.705973 0.074921 0.069293 21(1) 4(1) 3208.252 3018.543 0.703779 0.075224 0.069524 21(1) 5(1) 2959.715 2888.646 0.723224 0.075515 0.069980 21(1) 6(1) 2175.852 2035.874 0.703185 0.075332 0.069631 21(1) 7(1) 2016.811 1888.297 0.706085 0.075295 0.069789 21(1) 8(1) 1979.486 1858.631 0.693135 0.075284 0.069391 21(1) 9(1) 1756.314 1619.678 0.705689 0.075056 0.069350 21(1) 10(1) 1688.637 1558.462 0.702221 0.075261 0.069550 21(1) 11(1) 1564.266 1449.935 0.698756 0.075289 0.069511 21(1) 12(1) 1365.619 1227.815 0.696552 0.075986 0.070092 21(1) 13(1) 810.986 588.669 0.710531 0.073231 0.067831 21(1) 14(1) 657.241 535.218 0.701968 0.074187 0.068530 21(1) 15(1) 561.429 479.241 0.714997 0.075841 0.069787 21(1) 16(1) 4096.311 3832.671 0.705822 0.074964 0.069324 21(1) 17(1) 3612.153 3374.552 0.703734 0.075310 0.069598 21(1) 18(1) 2033.923 1903.724 0.715565 0.075313 0.069610 21(1) 19(1) 1857.286 1725.665 0.701015 0.075431 0.069663 21(1) 20(1) 1498.263 1389.226 0.701151 0.075423 0.069679 22(1) 1(1) 3807.560 3612.572 0.718245 0.075518 0.069924 22(1) 2(1) 3368.064 3203.599 0.717013 0.075687 0.070060 22(1) 3(1) 3293.223 3126.780 0.719195 0.075388 0.069818 22(1) 4(1) 2996.684 2868.846 0.717001 0.075691 0.070049 22(1) 5(1) 2748.148 2652.176 0.736446 0.075982 0.070505 22(1) 6(1) 1964.284 1885.511 0.716407 0.075799 0.070156 22(1) 7(1) 1805.243 1739.259 0.719307 0.075761 0.070314 22(1) 8(1) 1767.918 1711.144 0.706357 0.075750 0.069916 22(1) 9(1) 1544.746 1472.084 0.718910 0.075522 0.069875 22(1) 10(1) 1477.069 1406.151 0.715443 0.075728 0.070075 H 22(1) 11(1) 1352.698 1291.212 0.711978 0.075756 0.070036 22(1) 12(1) 1154.052 1080.466 0.709773 0.076453 0.070617 22(1) 13(1) 599.418 469.447 0.723753 0.073698 0.068356 22(1) 14(1) 445.673 404.419 0.715189 0.074653 0.069055 22(1) 15(1) 349.862 342.526 0.728219 0.076307 0.070312 22(1) 16(1) 3884.744 3689.264 0.719044 0.075430 0.069849 22(1) 17(1) 3400.585 3225.201 0.716956 0.075777 0.070123 22(1) 18(1) 1822.355 1752.630 0.728787 0.075780 0.070135 22(1) 19(1) 1645.719 1569.158 0.714237 0.075898 0.070188 22(1) 20(1) 1286.695 1250.837 0.714373 0.075890 0.070203 22(1) 21(1) 819.596 695.141 0.703534 0.075296 0.069565 23(1) 1(1) 3569.640 3273.350 0.724121 0.075516 0.069980 23(1) 2(1) 3130.144 2869.006 0.722889 0.075685 0.070116 23(1) 3(1) 3055.304 2787.123 0.725071 0.075386 0.069873 23(1) 4(1) 2758.765 2534.185 0.722877 0.075689 0.070104 23(1) 5(1) 2510.228 2319.287 0.742322 0.075980 0.070561 23(1) 6(1) 1726.365 1550.508 0.722283 0.075797 0.070212 23(1) 7(1) 1567.323 1404.864 0.725183 0.075759 0.070370 23(1) 8(1) 1529.999 1375.193 0.712233 0.075748 0.069971 23(1) 9(1) 1306.827 1136.658 0.724786 0.075520 0.069931 23(1) 10(1) 1239.150 1075.762 0.721319 0.075726 0.070131 23(1) 11(1) 1114.779 966.798 0.717854 0.075754 0.070091 23(1) 12(1) 916.132 733.650 0.715649 0.076451 0.070673 23(1) 13(1) 361.499 150.905 0.729629 0.073696 0.068412 23(1) 14(1) 207.754 65.037 0.721065 0.074651 0.069111 23(1) 15(1) 111.942 -9.047 0.734095 0.076305 0.070367 23(1) 16(1) 3646.824 3350.374 0.724920 0.075428 0.069904 23(1) 17(1) 3162.665 2892.469 0.722832 0.075775 0.070179 23(1) 18(1) 1584.435 1420.858 0.734663 0.075778 0.070191 23(1) 19(1) 1407.799 1245.228 0.720113 0.075896 0.070244 23(1) 20(1) 1048.775 905.034 0.720249 0.075888 0.070259 23(1) 21(1) 581.676 368.741 0.709410 0.075294 0.069621 23(1) 22(1) 370.109 201.930 0.722632 0.075760 0.070146 24(1) 1(1) 3549.374 2154.047 0.734562 0.072169 0.067684 24(1) 2(1) 3109.878 1752.994 0.733330 0.072339 0.067820 24(1) 3(1) 3035.038 1667.254 0.735513 0.072039 0.067577 24(1) 4(1) 2738.499 1413.034 0.733318 0.072342 0.067808 24(1) 5(1) 2489.962 1179.847 0.752764 0.072633 0.068265 24(1) 6(1) 1706.099 431.588 0.732724 0.072450 0.067916 24(1) 7(1) 1547.057 283.796 0.735625 0.072412 0.068074 24(1) 8(1) 1509.733 256.061 0.722674 0.072402 0.067675 24(1) 9(1) 1286.561 5.236 0.735228 0.072174 0.067635 24(1) 10(1) 1218.884 -42.859 0.731761 0.072379 0.067835 24(1) 11(1) 1094.513 -153.960 0.728296 0.072407 0.067795 24(1) 12(1) 895.866 -372.875 0.726091 0.073104 0.068377 24(1) 13(1) 341.233 -1038.456 0.740071 0.070349 0.066116 24(1) 14(1) 187.488 -1053.352 0.731507 0.071305 0.066815 24(1) 15(1) 91.676 -1139.410 0.744537 0.072959 0.068072 24(1) 16(1) 3626.558 2229.879 0.735362 0.072082 0.067608 24(1) 17(1) 3142.400 1776.474 0.733274 0.072428 0.067883 24(1) 18(1) 1564.169 301.160 0.745104 0.072431 0.067895 24(1) 19(1) 1387.533 125.324 0.730555 0.072549 0.067948 24(1) 20(1) 1028.509 -213.502 0.730690 0.072541 0.067963 24(1) 21(1) 561.410 -763.721 0.719852 0.071947 0.067325 24(1) 22(1) 349.843 -887.113 0.733074 0.072413 0.067850 24(1) 23(1) 111.923 -1353.380 0.738950 0.072411 0.067906 ================================================== Thermodynamic properties and Partition Functions ================================================== ZPE(harm) = 0.21273D+03 kJ/mol ZPE(anh)= 0.20529D+03 kJ/mol Input values of T(K) and P(atm): 298.15 1.00 Harmonic value SPT anharmonic value Qvib 0.19668D-34 0.25995D-34 QZvib 0.36539D+03 0.24006D+02 Energy 0.23171D+03 0.22064D+03 kJ/mol Enthalpy 0.23419D+03 0.22312D+03 kJ/mol Entropy 0.35520D+03 0.32039D+03 J/(mol K) Sp.Heat(V) 0.85639D+02 0.71765D+02 J/(mol K) Sp.Heat(P) 0.93954D+02 0.80079D+02 J/(mol K) T = 298.15 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.19668D-34 0.25995D-34 QZvib 0.36539D+03 0.24006D+02 Energy 0.23171D+03 0.22064D+03 kJ/mol Enthalpy 0.23419D+03 0.22312D+03 kJ/mol Entropy 0.35520D+03 0.32039D+03 J/(mol K) Sp.Heat(V) 0.85639D+02 0.71765D+02 J/(mol K) Sp.Heat(P) 0.93954D+02 0.80079D+02 J/(mol K) T = 500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.36659D-18 0.66031D-19 QZvib 0.61332D+04 0.18447D+03 Energy 0.25176D+03 0.23786D+03 kJ/mol Enthalpy 0.25592D+03 0.24202D+03 kJ/mol Entropy 0.41025D+03 0.36820D+03 J/(mol K) Sp.Heat(V) 0.11267D+03 0.98593D+02 J/(mol K) Sp.Heat(P) 0.12099D+03 0.10691D+03 J/(mol K) T = 1000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.12934D-04 0.31608D-06 QZvib 0.16730D+07 0.16707D+05 Energy 0.32113D+03 0.30023D+03 kJ/mol Enthalpy 0.32944D+03 0.30855D+03 kJ/mol Entropy 0.51028D+03 0.45852D+03 J/(mol K) Sp.Heat(V) 0.16018D+03 0.14622D+03 J/(mol K) Sp.Heat(P) 0.16849D+03 0.15453D+03 J/(mol K) T = 1500.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.65085D+01 0.60908D-01 QZvib 0.16646D+09 0.85783D+06 Energy 0.40835D+03 0.38037D+03 kJ/mol Enthalpy 0.42082D+03 0.39284D+03 kJ/mol Entropy 0.58402D+03 0.52653D+03 J/(mol K) Sp.Heat(V) 0.18600D+03 0.17155D+03 J/(mol K) Sp.Heat(P) 0.19431D+03 0.17987D+03 J/(mol K) T = 2000.00 K; P = 1.00 atm Harmonic value SPT anharmonic value Qvib 0.23425D+05 0.11708D+03 QZvib 0.84247D+10 0.26917D+08 Energy 0.50515D+03 0.46980D+03 kJ/mol Enthalpy 0.52178D+03 0.48643D+03 kJ/mol Entropy 0.64201D+03 0.58028D+03 J/(mol K) Sp.Heat(V) 0.19983D+03 0.18481D+03 J/(mol K) Sp.Heat(P) 0.20814D+03 0.19312D+03 J/(mol K) ================================================== Anharmonic Transition Moments ================================================== ## DEPERTURBED TRANSITIONS MOMENTS ## Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.247280D-02 0.365834D-03 0.206769D-06 2(1) 0.156910D-01 0.161374D-01 -0.453614D-06 3(1) -0.305156D-01 0.249687D-01 0.406813D-06 4(1) -0.113962D-02 -0.352695D-02 0.165501D-05 5(1) 0.101331D+00 0.949424D-02 0.612464D-06 6(1) 0.145466D-01 0.249359D-01 -0.237442D-06 7(1) 0.488159D-02 0.673999D-02 -0.209969D-06 8(1) 0.118298D-01 -0.116138D-02 -0.299661D-07 9(1) -0.155592D-01 -0.791615D-02 0.150578D-05 10(1) -0.106654D-01 -0.971759D-02 -0.205962D-06 11(1) -0.135965D-02 0.276958D-01 0.239464D-06 12(1) 0.949138D-01 -0.371839D-01 -0.628848D-06 13(1) 0.378680D-01 -0.124377D-01 0.166717D-05 14(1) -0.813672D-01 -0.274765D-01 0.409644D-05 15(1) 0.499020D-01 0.762990D-02 -0.559266D-03 16(1) -0.322780D-06 0.106277D-06 0.541991D-02 17(1) -0.143710D-06 -0.603978D-08 -0.213379D-01 18(1) 0.487573D-06 0.206583D-06 0.154071D-01 19(1) 0.798642D-06 -0.160649D-06 -0.102935D-02 20(1) 0.281980D-06 0.444723D-06 -0.477504D-02 21(1) 0.182620D-05 0.156148D-05 0.474431D-01 22(1) 0.509707D-06 0.500531D-06 -0.464279D-01 23(1) -0.373084D-04 -0.281298D-04 -0.335962D+00 24(1) 0.307934D-04 0.372145D-04 0.178494D+01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.956284D-03 -0.267759D-02 0.233977D-09 2(2) -0.759317D-03 0.118818D-02 0.121681D-10 3(2) -0.205987D-02 0.245894D-04 0.157972D-09 4(2) 0.911579D-03 -0.772086D-03 0.411595D-10 5(2) 0.572086D-02 0.840853D-03 0.116300D-08 6(2) -0.493820D-03 -0.112302D-02 0.967082D-10 7(2) -0.594015D-03 0.155173D-02 0.603565D-10 8(2) -0.660952D-02 0.591521D-03 -0.965424D-10 9(2) 0.192398D-02 0.143639D-02 -0.256377D-09 10(2) 0.253442D-03 -0.174105D-02 -0.253596D-10 11(2) -0.226966D-02 0.259724D-02 0.964110D-10 12(2) -0.813347D-02 -0.679400D-02 -0.433864D-08 13(2) -0.214789D-01 -0.725265D-02 0.601588D-07 14(2) 0.261272D-01 0.820063D-03 -0.147091D-08 15(2) -0.125121D-01 -0.357887D-02 0.145983D-05 16(2) -0.422473D-03 -0.263634D-02 0.154022D-09 17(2) 0.816863D-03 0.138931D-02 -0.150898D-08 18(2) -0.566445D-02 -0.147332D-02 -0.997037D-10 19(2) 0.135916D-04 -0.260961D-02 -0.373670D-09 20(2) -0.216448D-02 -0.219991D-02 -0.973692D-09 21(2) -0.402366D-01 -0.601291D-03 -0.187240D-07 22(2) -0.176903D-01 -0.280476D-02 0.342713D-09 23(2) -0.287507D-01 -0.621456D-02 -0.186395D-09 24(2) 0.407787D-02 -0.391277D-01 0.641191D-05 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.102342D-04 -0.284272D-03 -0.157055D-09 3(1) 1(1) 0.377663D-03 0.754368D-03 0.187692D-09 3(1) 2(1) 0.230048D-02 -0.871157D-03 -0.394456D-09 4(1) 1(1) -0.155899D-04 -0.760157D-05 -0.202619D-09 4(1) 2(1) 0.102450D-03 -0.669910D-04 0.162751D-10 4(1) 3(1) -0.177730D-04 0.517439D-04 -0.237633D-09 5(1) 1(1) 0.930289D-03 0.526402D-03 -0.301440D-09 5(1) 2(1) -0.109617D-02 -0.346102D-03 0.640116D-10 5(1) 3(1) 0.153373D-03 -0.865328D-03 -0.274476D-09 5(1) 4(1) -0.522507D-04 -0.108887D-02 -0.611121D-10 6(1) 1(1) -0.108766D-02 -0.311772D-03 -0.390325D-08 6(1) 2(1) -0.984698D-05 -0.398188D-03 -0.114940D-08 6(1) 3(1) -0.242772D-03 0.284437D-03 -0.877132D-09 6(1) 4(1) 0.324788D-04 -0.542776D-04 0.529895D-11 6(1) 5(1) -0.334279D-03 0.404593D-03 -0.180474D-09 7(1) 1(1) -0.116051D-03 -0.121885D-03 0.650263D-09 7(1) 2(1) 0.147588D-02 -0.522356D-03 -0.112836D-07 7(1) 3(1) -0.373759D-02 0.433126D-03 0.107803D-07 7(1) 4(1) 0.132773D-03 -0.150559D-03 -0.698497D-10 7(1) 5(1) 0.892674D-04 -0.312593D-03 0.138129D-09 7(1) 6(1) 0.120177D-02 0.650646D-03 -0.348432D-09 8(1) 1(1) -0.647575D-03 -0.946095D-03 -0.119059D-08 8(1) 2(1) -0.192328D-02 -0.116097D-02 0.173187D-07 8(1) 3(1) 0.153825D-02 -0.961713D-03 -0.992300D-08 8(1) 4(1) -0.785831D-04 0.288906D-05 -0.110709D-11 8(1) 5(1) 0.100941D-02 0.510337D-03 0.678903D-10 8(1) 6(1) -0.164804D-02 -0.211935D-02 -0.315827D-09 8(1) 7(1) -0.155862D-02 -0.315497D-02 -0.895986D-09 9(1) 1(1) -0.285549D-03 -0.273507D-03 -0.863700D-09 9(1) 2(1) -0.354605D-04 0.192648D-03 0.646384D-09 9(1) 3(1) -0.893011D-04 0.119523D-03 0.120274D-08 9(1) 4(1) 0.367015D-02 0.861844D-03 -0.192296D-07 9(1) 5(1) -0.495438D-02 0.169694D-02 0.228747D-07 9(1) 6(1) -0.135578D-03 -0.190959D-03 -0.137993D-08 9(1) 7(1) -0.238146D-05 0.941667D-04 -0.456321D-09 9(1) 8(1) 0.635405D-04 -0.130424D-03 -0.157191D-09 10(1) 1(1) 0.149949D-02 0.223118D-02 -0.754397D-08 10(1) 2(1) 0.518440D-04 -0.754191D-03 -0.478886D-08 10(1) 3(1) -0.173450D-02 -0.160983D-03 -0.312443D-07 10(1) 4(1) 0.339805D-04 -0.312669D-04 -0.625781D-09 10(1) 5(1) 0.399103D-03 0.293612D-03 0.116290D-08 10(1) 6(1) 0.519990D-03 -0.769729D-03 -0.659156D-08 10(1) 7(1) -0.162293D-02 -0.389446D-03 0.660192D-08 10(1) 8(1) 0.192122D-02 -0.181733D-02 0.404850D-08 10(1) 9(1) -0.109176D-02 -0.166051D-03 0.350280D-09 11(1) 1(1) 0.400249D-03 -0.823461D-03 0.352443D-08 11(1) 2(1) 0.136141D-02 0.907642D-03 -0.257546D-08 11(1) 3(1) -0.295078D-02 0.179056D-02 -0.674575D-08 11(1) 4(1) 0.319455D-04 0.408124D-04 -0.406627D-09 11(1) 5(1) -0.639978D-03 -0.520669D-03 0.374274D-09 11(1) 6(1) -0.305909D-03 0.170456D-02 0.452749D-08 11(1) 7(1) -0.378703D-03 0.165965D-03 0.215779D-08 11(1) 8(1) -0.486531D-03 0.893891D-03 0.298550D-08 11(1) 9(1) -0.350591D-03 0.255446D-03 -0.177178D-08 11(1) 10(1) -0.222376D-03 0.907902D-03 0.321588D-08 12(1) 1(1) -0.264960D-02 -0.154032D-02 0.336526D-07 12(1) 2(1) -0.656887D-03 0.212402D-03 0.295507D-09 12(1) 3(1) 0.153260D-02 -0.211945D-02 -0.190032D-07 12(1) 4(1) 0.208241D-03 0.155424D-03 -0.278660D-08 12(1) 5(1) -0.657756D-03 0.611347D-03 0.141091D-08 12(1) 6(1) 0.269962D-02 0.954032D-03 0.365297D-07 12(1) 7(1) 0.756315D-03 -0.964638D-03 0.636828D-08 12(1) 8(1) -0.165533D-02 0.762018D-03 0.659717D-08 12(1) 9(1) 0.311953D-02 0.780146D-03 0.101301D-08 12(1) 10(1) 0.346960D-02 0.156077D-02 -0.261506D-08 12(1) 11(1) 0.306973D-02 -0.618951D-02 0.721713D-09 13(1) 1(1) 0.415528D-03 0.449677D-03 0.147091D-08 13(1) 2(1) 0.249708D-03 -0.260372D-03 0.497996D-09 13(1) 3(1) 0.272001D-03 0.390386D-03 0.103709D-07 13(1) 4(1) -0.750720D-03 0.301303D-03 -0.986355D-07 13(1) 5(1) 0.195500D-03 0.129654D-02 -0.866810D-07 13(1) 6(1) -0.570021D-03 -0.488189D-04 0.114236D-08 13(1) 7(1) 0.268765D-03 -0.276346D-03 -0.337846D-08 13(1) 8(1) 0.136939D-03 0.190190D-05 -0.746656D-08 13(1) 9(1) 0.263510D-01 0.377930D-02 -0.126538D-08 13(1) 10(1) -0.592237D-03 -0.663679D-03 0.260342D-09 13(1) 11(1) 0.365713D-03 0.185179D-03 -0.316443D-07 13(1) 12(1) -0.190564D-02 0.338771D-03 0.735545D-08 14(1) 1(1) -0.446479D-03 -0.167324D-03 0.149397D-07 14(1) 2(1) 0.748041D-03 -0.503893D-03 0.252062D-08 14(1) 3(1) 0.138972D-02 0.125839D-02 0.431733D-07 14(1) 4(1) 0.267234D-04 0.618033D-03 0.159101D-07 14(1) 5(1) 0.202387D-01 0.251468D-02 0.178392D-07 14(1) 6(1) 0.768547D-03 -0.455905D-03 0.266171D-07 14(1) 7(1) 0.155367D-02 0.185069D-03 -0.257516D-07 14(1) 8(1) -0.210246D-02 -0.112213D-02 -0.233235D-07 14(1) 9(1) 0.265327D-02 0.118498D-02 -0.210823D-08 14(1) 10(1) -0.177653D-03 0.202168D-03 0.206388D-07 14(1) 11(1) 0.108011D-02 -0.623523D-03 -0.198950D-06 14(1) 12(1) -0.542984D-02 -0.390874D-02 0.358029D-07 14(1) 13(1) -0.362798D-02 0.164734D-02 0.634010D-09 15(1) 1(1) -0.690546D-04 -0.444756D-03 0.336965D-06 15(1) 2(1) -0.188746D-02 0.218574D-02 -0.874321D-06 15(1) 3(1) -0.237980D-02 -0.332996D-02 0.650453D-06 15(1) 4(1) -0.575206D-03 -0.252859D-03 0.283021D-05 15(1) 5(1) -0.194186D-01 -0.446708D-02 0.912585D-06 15(1) 6(1) -0.178350D-02 0.844792D-03 -0.562429D-06 15(1) 7(1) -0.270214D-02 0.176035D-02 -0.599688D-06 15(1) 8(1) 0.362714D-02 0.251247D-02 0.277576D-07 15(1) 9(1) 0.554062D-02 0.187007D-03 0.303499D-05 15(1) 10(1) -0.948443D-04 -0.144643D-02 -0.156520D-06 15(1) 11(1) -0.352047D-02 0.472196D-03 0.626384D-06 15(1) 12(1) 0.153571D-01 0.465521D-02 -0.133551D-05 15(1) 13(1) -0.172773D-01 -0.219674D-02 0.169328D-05 15(1) 14(1) 0.323413D-02 0.405730D-02 -0.848025D-06 16(1) 1(1) -0.349152D-09 -0.639773D-09 -0.425744D-02 16(1) 2(1) 0.526553D-10 -0.146724D-09 -0.106405D-03 16(1) 3(1) -0.107116D-08 -0.432636D-09 0.619651D-03 16(1) 4(1) 0.208396D-09 -0.105308D-09 -0.690277D-05 16(1) 5(1) -0.944988D-10 -0.922361D-10 0.663476D-03 16(1) 6(1) 0.100876D-09 0.196366D-09 -0.454375D-02 16(1) 7(1) -0.338735D-09 -0.392662D-10 -0.244684D-03 16(1) 8(1) 0.181202D-09 0.152340D-09 -0.132898D-02 16(1) 9(1) 0.120250D-08 0.878717D-09 -0.227937D-03 16(1) 10(1) 0.246394D-08 0.151796D-08 0.234328D-02 16(1) 11(1) -0.115452D-08 -0.991094D-09 -0.350451D-03 16(1) 12(1) -0.107391D-07 -0.589881D-08 -0.290067D-02 16(1) 13(1) -0.741918D-09 0.197799D-09 0.477875D-03 16(1) 14(1) -0.450318D-08 -0.192867D-08 -0.523813D-03 16(1) 15(1) -0.560595D-06 0.241471D-06 -0.382729D-03 17(1) 1(1) -0.876410D-09 -0.756259D-09 0.341654D-03 17(1) 2(1) -0.154577D-09 -0.174925D-09 -0.225972D-02 17(1) 3(1) -0.105696D-08 -0.898349D-09 0.279000D-03 17(1) 4(1) -0.245181D-09 -0.313350D-09 -0.165153D-04 17(1) 5(1) -0.450723D-09 -0.298260D-09 0.567692D-03 17(1) 6(1) 0.181694D-09 0.201196D-09 0.851591D-03 17(1) 7(1) -0.522270D-08 -0.292375D-08 0.669273D-03 17(1) 8(1) 0.164770D-08 0.905164D-09 0.222933D-02 17(1) 9(1) 0.175192D-08 0.150401D-08 -0.149117D-03 17(1) 10(1) -0.588777D-08 -0.334528D-08 0.751725D-03 17(1) 11(1) -0.161599D-08 -0.715915D-09 -0.109196D-02 17(1) 12(1) -0.197418D-08 -0.116188D-08 0.398431D-03 17(1) 13(1) 0.243674D-08 0.193116D-08 0.159892D-03 17(1) 14(1) 0.681286D-08 0.415906D-08 -0.113763D-03 17(1) 15(1) -0.437374D-06 0.161742D-06 -0.726391D-03 17(1) 16(1) 0.263386D-04 0.497936D-03 -0.540638D-09 18(1) 1(1) 0.510140D-09 0.450846D-09 -0.456836D-03 18(1) 2(1) -0.575904D-08 -0.345772D-08 -0.218867D-02 18(1) 3(1) 0.368107D-08 0.254911D-08 -0.957654D-03 18(1) 4(1) 0.611738D-10 0.585247D-10 0.205854D-04 18(1) 5(1) -0.940187D-10 -0.411775D-10 0.292910D-03 18(1) 6(1) -0.721728D-10 0.333080D-10 -0.589131D-03 18(1) 7(1) -0.629959D-10 0.528186D-10 -0.114562D-02 18(1) 8(1) 0.292205D-10 -0.625049D-10 -0.332587D-02 18(1) 9(1) -0.124529D-08 -0.879514D-09 -0.972156D-04 18(1) 10(1) 0.732648D-09 0.355543D-09 -0.566303D-04 18(1) 11(1) 0.122594D-08 0.408691D-09 -0.382602D-03 18(1) 12(1) 0.648424D-10 -0.271613D-09 -0.607514D-03 18(1) 13(1) -0.503141D-09 0.743619D-10 0.196785D-03 18(1) 14(1) 0.375743D-08 0.197113D-08 -0.202286D-03 18(1) 15(1) 0.882546D-06 0.810078D-07 -0.387464D-03 18(1) 16(1) -0.743056D-04 -0.787940D-03 0.156126D-08 18(1) 17(1) 0.157878D-02 0.106983D-02 -0.114025D-07 19(1) 1(1) 0.220570D-08 0.120769D-08 0.119341D-02 19(1) 2(1) -0.145100D-08 -0.666129D-09 -0.171741D-02 19(1) 3(1) 0.269019D-08 0.137036D-08 -0.107205D-02 19(1) 4(1) 0.563803D-10 0.157827D-09 -0.746435D-06 19(1) 5(1) 0.165250D-09 -0.587752D-10 -0.578666D-04 19(1) 6(1) -0.563004D-09 -0.344490D-09 -0.336832D-02 19(1) 7(1) 0.377688D-09 0.202291D-09 0.437728D-03 19(1) 8(1) 0.132635D-09 0.249905D-09 0.326793D-03 19(1) 9(1) 0.965874D-09 0.968625D-09 -0.776180D-04 19(1) 10(1) -0.401918D-09 -0.103569D-09 -0.759062D-03 19(1) 11(1) -0.719674D-09 -0.989623D-09 -0.511297D-04 19(1) 12(1) 0.199509D-08 0.790440D-09 0.206133D-02 19(1) 13(1) -0.174038D-08 -0.969099D-09 -0.134239D-03 19(1) 14(1) -0.111326D-07 -0.662818D-08 0.131645D-02 19(1) 15(1) 0.122520D-05 -0.231192D-06 -0.958352D-03 19(1) 16(1) 0.804206D-04 0.285142D-02 -0.120301D-07 19(1) 17(1) 0.510291D-03 0.149458D-02 0.564380D-08 19(1) 18(1) 0.620119D-02 -0.446779D-02 -0.229051D-08 20(1) 1(1) 0.393112D-08 0.243993D-08 -0.693994D-03 20(1) 2(1) -0.838883D-09 -0.313723D-09 0.496611D-03 20(1) 3(1) -0.408878D-08 -0.385900D-08 0.935728D-03 20(1) 4(1) 0.124509D-09 0.137539D-09 0.492831D-05 20(1) 5(1) 0.497631D-09 0.144583D-09 -0.526410D-03 20(1) 6(1) -0.166718D-08 -0.169051D-08 -0.286885D-02 20(1) 7(1) -0.265340D-08 -0.163461D-08 0.609746D-03 20(1) 8(1) 0.976136D-10 -0.288452D-09 0.659894D-03 20(1) 9(1) 0.287909D-08 0.181888D-08 -0.183322D-03 20(1) 10(1) 0.498892D-09 -0.316027D-09 -0.280643D-03 20(1) 11(1) -0.834771D-09 -0.162706D-09 0.126797D-02 20(1) 12(1) 0.132861D-08 0.190028D-08 0.258250D-02 20(1) 13(1) 0.238014D-08 0.132441D-08 -0.226027D-03 20(1) 14(1) 0.247134D-08 0.184251D-08 0.676573D-03 20(1) 15(1) 0.239628D-06 0.576404D-06 -0.335009D-03 20(1) 16(1) -0.375049D-03 -0.224153D-03 -0.188647D-07 20(1) 17(1) -0.346788D-04 0.221253D-03 -0.158788D-07 20(1) 18(1) 0.723278D-03 0.152891D-02 0.121769D-07 20(1) 19(1) -0.173512D-02 -0.553591D-03 -0.294235D-09 21(1) 1(1) 0.587102D-08 0.337144D-08 -0.877379D-03 21(1) 2(1) -0.309827D-10 -0.100628D-09 -0.522442D-02 21(1) 3(1) -0.398620D-09 -0.282031D-09 -0.847071D-04 21(1) 4(1) -0.141874D-08 -0.665585D-09 -0.113342D-03 21(1) 5(1) -0.724112D-08 -0.426197D-08 -0.117054D-02 21(1) 6(1) -0.448907D-08 -0.256843D-08 0.235615D-02 21(1) 7(1) 0.121449D-08 0.791363D-09 -0.239566D-03 21(1) 8(1) -0.557584D-09 -0.294821D-09 -0.494988D-03 21(1) 9(1) 0.997552D-07 0.573510D-07 -0.116225D-02 21(1) 10(1) 0.270219D-08 0.156719D-08 -0.748330D-03 21(1) 11(1) -0.786946D-09 -0.201986D-09 0.142437D-02 21(1) 12(1) 0.108899D-07 0.641895D-08 0.338509D-02 21(1) 13(1) 0.118425D-06 0.678793D-07 0.876021D-04 21(1) 14(1) -0.125396D-07 -0.774632D-08 -0.102175D-01 21(1) 15(1) 0.345650D-05 0.362006D-05 0.641169D-02 21(1) 16(1) -0.888361D-03 -0.591835D-03 -0.132127D-07 21(1) 17(1) 0.349090D-03 -0.721571D-03 0.220085D-08 21(1) 18(1) 0.427644D-03 -0.183622D-03 -0.291886D-08 21(1) 19(1) -0.203898D-02 -0.389715D-03 -0.246291D-07 21(1) 20(1) 0.139854D-02 0.620938D-02 -0.262262D-07 22(1) 1(1) -0.133738D-07 -0.754633D-08 0.451349D-03 22(1) 2(1) 0.760272D-08 0.411671D-08 0.877144D-03 22(1) 3(1) 0.168040D-07 0.102460D-07 -0.139954D-02 22(1) 4(1) -0.191402D-08 -0.154624D-08 -0.301866D-04 22(1) 5(1) -0.669717D-08 -0.383483D-08 0.525641D-03 22(1) 6(1) 0.104462D-07 0.570594D-08 -0.476640D-02 22(1) 7(1) -0.974535D-10 -0.207604D-09 0.129042D-02 22(1) 8(1) 0.929957D-08 0.580767D-08 0.115910D-02 22(1) 9(1) 0.713975D-07 0.405835D-07 0.546097D-03 22(1) 10(1) -0.411400D-08 -0.208314D-08 0.414343D-02 22(1) 11(1) 0.132341D-08 0.340174D-09 -0.216427D-02 22(1) 12(1) -0.568634D-09 -0.133016D-09 -0.684281D-02 22(1) 13(1) 0.960129D-07 0.562289D-07 0.646658D-04 22(1) 14(1) 0.710524D-09 0.667172D-10 0.632006D-03 22(1) 15(1) 0.254001D-06 0.632013D-06 0.931266D-03 22(1) 16(1) 0.677729D-03 0.440725D-03 0.342714D-07 22(1) 17(1) 0.536555D-03 0.218939D-02 0.156482D-07 22(1) 18(1) -0.977461D-03 0.477423D-03 0.242587D-07 22(1) 19(1) 0.162632D-02 0.553491D-03 0.521113D-07 22(1) 20(1) 0.250948D-03 -0.220476D-02 0.119981D-06 22(1) 21(1) -0.292921D-02 -0.521890D-02 0.212550D-09 23(1) 1(1) 0.207987D-07 0.129123D-07 0.694128D-03 23(1) 2(1) 0.338259D-07 0.185288D-07 0.635400D-02 23(1) 3(1) 0.651294D-07 0.376232D-07 -0.539662D-02 23(1) 4(1) -0.155560D-06 -0.894779D-07 0.515751D-03 23(1) 5(1) 0.249639D-09 0.168947D-08 -0.825801D-03 23(1) 6(1) -0.274184D-07 -0.149486D-07 0.463786D-02 23(1) 7(1) 0.489322D-08 0.257386D-08 0.443110D-02 23(1) 8(1) 0.374876D-07 0.211864D-07 0.542395D-03 23(1) 9(1) -0.111275D-06 -0.631730D-07 0.100327D-02 23(1) 10(1) -0.351505D-07 -0.220056D-07 -0.370071D-02 23(1) 11(1) -0.104895D-07 -0.762009D-08 0.537693D-03 23(1) 12(1) -0.547325D-08 -0.570577D-08 0.136518D-01 23(1) 13(1) -0.172524D-06 -0.944171D-07 0.630610D-02 23(1) 14(1) 0.161110D-08 -0.224669D-08 0.552031D-02 23(1) 15(1) 0.561535D-05 -0.939679D-05 0.753656D-03 23(1) 16(1) -0.833185D-03 -0.399048D-03 -0.535935D-07 23(1) 17(1) 0.434193D-02 0.698143D-03 0.755174D-07 23(1) 18(1) -0.225584D-02 -0.181067D-02 0.178635D-06 23(1) 19(1) -0.143961D-02 -0.815869D-03 -0.293736D-06 23(1) 20(1) -0.196448D-02 0.566489D-04 0.726953D-07 23(1) 21(1) 0.588588D-02 -0.657687D-03 0.409270D-09 23(1) 22(1) 0.267989D-01 0.851163D-02 -0.152219D-09 24(1) 1(1) 0.630141D-06 -0.467221D-06 -0.286622D-03 24(1) 2(1) -0.495746D-06 0.543245D-06 -0.688059D-03 24(1) 3(1) -0.110781D-05 -0.554582D-06 -0.188689D-02 24(1) 4(1) 0.278960D-06 0.506366D-06 -0.234036D-02 24(1) 5(1) 0.973993D-06 -0.671691D-06 -0.292112D-02 24(1) 6(1) 0.709969D-06 -0.130983D-06 0.663491D-03 24(1) 7(1) 0.557985D-07 0.342789D-06 0.944600D-03 24(1) 8(1) -0.180026D-07 0.289389D-06 -0.264321D-02 24(1) 9(1) -0.143896D-05 -0.524845D-06 -0.451873D-02 24(1) 10(1) -0.134874D-05 0.967643D-06 -0.125205D-02 24(1) 11(1) -0.993429D-06 0.492197D-06 -0.758930D-03 24(1) 12(1) 0.857122D-06 0.224037D-05 0.560716D-02 24(1) 13(1) 0.170173D-05 -0.944390D-06 -0.860971D-02 24(1) 14(1) -0.620425D-07 0.195617D-05 0.399128D-02 24(1) 15(1) -0.919275D-05 0.135900D-04 -0.366739D-01 24(1) 16(1) -0.281868D-03 0.287302D-04 -0.198646D-06 24(1) 17(1) 0.114335D-02 -0.440900D-03 -0.242108D-06 24(1) 18(1) -0.379659D-04 -0.356646D-03 -0.543001D-06 24(1) 19(1) -0.839876D-03 -0.422984D-03 -0.391920D-06 24(1) 20(1) 0.303212D-03 0.120590D-02 -0.116885D-05 24(1) 21(1) 0.786142D-02 -0.407013D-02 0.141014D-06 24(1) 22(1) 0.317082D-01 -0.842002D-02 0.119035D-06 24(1) 23(1) -0.115958D-01 0.127948D-01 0.817914D-06 ## AFTER VARIATIONAL CORRECTION Electric dipole : Fundamental Bands ------------------------------------------------------------------------ Mode(n) X Y Z 1(1) -0.247970D-02 -0.764785D-04 0.192077D-06 2(1) -0.670046D-02 0.204605D-01 -0.111446D-06 3(1) -0.243284D-01 0.147253D-01 0.443767D-06 4(1) -0.113962D-02 -0.352695D-02 0.165501D-05 5(1) 0.796908D-01 0.670949D-02 0.488833D-06 6(1) 0.691747D-02 0.160866D-01 -0.194012D-06 7(1) 0.488159D-02 0.673999D-02 -0.209969D-06 8(1) 0.118298D-01 -0.116138D-02 -0.299661D-07 9(1) -0.155592D-01 -0.791615D-02 0.150578D-05 10(1) -0.106654D-01 -0.971759D-02 -0.205962D-06 11(1) -0.133341D-02 0.276926D-01 0.238476D-06 12(1) 0.949138D-01 -0.371839D-01 -0.628848D-06 13(1) 0.378680D-01 -0.124377D-01 0.166717D-05 14(1) -0.813672D-01 -0.274765D-01 0.409644D-05 15(1) 0.499020D-01 0.762990D-02 -0.559266D-03 16(1) -0.322780D-06 0.106277D-06 0.541991D-02 17(1) -0.113560D-06 -0.473864D-08 -0.175581D-01 18(1) 0.487573D-06 0.206583D-06 0.154071D-01 19(1) 0.577117D-06 -0.115669D-06 -0.224127D-02 20(1) 0.281980D-06 0.444723D-06 -0.477504D-02 21(1) 0.189730D-05 0.152537D-05 0.467260D-01 22(1) 0.528748D-06 0.469553D-06 -0.469598D-01 23(1) -0.373084D-04 -0.281298D-04 -0.335962D+00 24(1) 0.307934D-04 0.372145D-04 0.178494D+01 Electric dipole : Overtones ------------------------------------------------------------------------ Mode(n) X Y Z 1(2) -0.956284D-03 -0.267759D-02 0.233977D-09 2(2) -0.974260D-04 0.179100D-02 -0.917293D-09 3(2) -0.205987D-02 0.245894D-04 0.157972D-09 4(2) 0.911579D-03 -0.772086D-03 0.411595D-10 5(2) 0.572086D-02 0.840853D-03 0.116300D-08 6(2) 0.457913D-03 -0.117863D-02 -0.765504D-07 7(2) 0.308765D-02 -0.122967D-01 0.474166D-07 8(2) -0.211460D-01 0.306045D-02 0.295200D-06 9(2) 0.626176D-01 0.686925D-02 0.368991D-06 10(2) 0.253442D-03 -0.174105D-02 -0.253596D-10 11(2) -0.226966D-02 0.259724D-02 0.964110D-10 12(2) -0.151626D-01 -0.202282D-01 0.136955D-06 13(2) -0.238721D-01 -0.758925D-02 0.595401D-07 14(2) 0.261272D-01 0.820063D-03 -0.147091D-08 15(2) -0.125121D-01 -0.357887D-02 0.145983D-05 16(2) -0.422473D-03 -0.263634D-02 0.154022D-09 17(2) 0.111101D-02 0.366479D-03 -0.119823D-08 18(2) -0.101551D-01 -0.101133D-01 0.184031D-06 19(2) 0.135916D-04 -0.260961D-02 -0.373670D-09 20(2) -0.216448D-02 -0.219991D-02 -0.973692D-09 21(2) -0.402366D-01 -0.601291D-03 -0.187240D-07 22(2) -0.142974D-01 -0.169437D-02 -0.861252D-08 23(2) -0.287507D-01 -0.621456D-02 -0.186395D-09 24(2) 0.407787D-02 -0.391277D-01 0.641191D-05 Electric dipole : Combination Bands ------------------------------------------------------------------------ Mode(n) Mode(n) X Y Z 2(1) 1(1) -0.102342D-04 -0.284272D-03 -0.157055D-09 3(1) 1(1) 0.377663D-03 0.754368D-03 0.187692D-09 3(1) 2(1) 0.230048D-02 -0.871157D-03 -0.394456D-09 4(1) 1(1) -0.155899D-04 -0.760157D-05 -0.202619D-09 4(1) 2(1) 0.102450D-03 -0.669910D-04 0.162751D-10 4(1) 3(1) -0.177730D-04 0.517439D-04 -0.237633D-09 5(1) 1(1) 0.930289D-03 0.526402D-03 -0.301440D-09 5(1) 2(1) -0.109617D-02 -0.346102D-03 0.640116D-10 5(1) 3(1) 0.153373D-03 -0.865328D-03 -0.274476D-09 5(1) 4(1) -0.522507D-04 -0.108887D-02 -0.611121D-10 6(1) 1(1) -0.108766D-02 -0.311772D-03 -0.390325D-08 6(1) 2(1) -0.984698D-05 -0.398188D-03 -0.114940D-08 6(1) 3(1) -0.242772D-03 0.284437D-03 -0.877132D-09 6(1) 4(1) 0.324788D-04 -0.542776D-04 0.529895D-11 6(1) 5(1) -0.334279D-03 0.404593D-03 -0.180474D-09 7(1) 1(1) -0.116051D-03 -0.121885D-03 0.650263D-09 7(1) 2(1) 0.147588D-02 -0.522356D-03 -0.112836D-07 7(1) 3(1) -0.373759D-02 0.433126D-03 0.107803D-07 7(1) 4(1) 0.132773D-03 -0.150559D-03 -0.698497D-10 7(1) 5(1) 0.892674D-04 -0.312593D-03 0.138129D-09 7(1) 6(1) 0.120177D-02 0.650646D-03 -0.348432D-09 8(1) 1(1) -0.647575D-03 -0.946095D-03 -0.119059D-08 8(1) 2(1) -0.192328D-02 -0.116097D-02 0.173187D-07 8(1) 3(1) 0.153825D-02 -0.961713D-03 -0.992300D-08 8(1) 4(1) -0.785831D-04 0.288906D-05 -0.110709D-11 8(1) 5(1) 0.100941D-02 0.510337D-03 0.678903D-10 8(1) 6(1) -0.164804D-02 -0.211935D-02 -0.315827D-09 8(1) 7(1) 0.770616D-02 -0.645336D-03 -0.196610D-06 9(1) 1(1) -0.285549D-03 -0.273507D-03 -0.863700D-09 9(1) 2(1) -0.354605D-04 0.192648D-03 0.646384D-09 9(1) 3(1) -0.893011D-04 0.119523D-03 0.120274D-08 9(1) 4(1) 0.367015D-02 0.861844D-03 -0.192296D-07 9(1) 5(1) -0.495438D-02 0.169694D-02 0.228747D-07 9(1) 6(1) -0.135578D-03 -0.190959D-03 -0.137993D-08 9(1) 7(1) -0.238146D-05 0.941667D-04 -0.456321D-09 9(1) 8(1) 0.635405D-04 -0.130424D-03 -0.157191D-09 10(1) 1(1) 0.149949D-02 0.223118D-02 -0.754397D-08 10(1) 2(1) 0.518440D-04 -0.754191D-03 -0.478886D-08 10(1) 3(1) -0.173450D-02 -0.160983D-03 -0.312443D-07 10(1) 4(1) 0.339805D-04 -0.312669D-04 -0.625781D-09 10(1) 5(1) 0.399103D-03 0.293612D-03 0.116290D-08 10(1) 6(1) 0.519990D-03 -0.769729D-03 -0.659156D-08 10(1) 7(1) -0.162293D-02 -0.389446D-03 0.660192D-08 10(1) 8(1) 0.192122D-02 -0.181733D-02 0.404850D-08 10(1) 9(1) -0.109176D-02 -0.166051D-03 0.350280D-09 11(1) 1(1) 0.400249D-03 -0.823461D-03 0.352443D-08 11(1) 2(1) 0.136141D-02 0.907642D-03 -0.257546D-08 11(1) 3(1) -0.295078D-02 0.179056D-02 -0.674575D-08 11(1) 4(1) 0.319455D-04 0.408124D-04 -0.406627D-09 11(1) 5(1) -0.639978D-03 -0.520669D-03 0.374274D-09 11(1) 6(1) -0.305909D-03 0.170456D-02 0.452749D-08 11(1) 7(1) -0.378703D-03 0.165965D-03 0.215779D-08 11(1) 8(1) -0.486531D-03 0.893891D-03 0.298550D-08 11(1) 9(1) -0.350591D-03 0.255446D-03 -0.177178D-08 11(1) 10(1) -0.222376D-03 0.907902D-03 0.321588D-08 12(1) 1(1) -0.264960D-02 -0.154032D-02 0.336526D-07 12(1) 2(1) -0.656887D-03 0.212402D-03 0.295507D-09 12(1) 3(1) 0.153260D-02 -0.211945D-02 -0.190032D-07 12(1) 4(1) 0.208241D-03 0.155424D-03 -0.278660D-08 12(1) 5(1) -0.657756D-03 0.611347D-03 0.141091D-08 12(1) 6(1) 0.269962D-02 0.954032D-03 0.365297D-07 12(1) 7(1) 0.756315D-03 -0.964638D-03 0.636828D-08 12(1) 8(1) -0.165533D-02 0.762018D-03 0.659717D-08 12(1) 9(1) 0.311953D-02 0.780146D-03 0.101301D-08 12(1) 10(1) 0.346960D-02 0.156077D-02 -0.261506D-08 12(1) 11(1) 0.306973D-02 -0.618951D-02 0.721713D-09 13(1) 1(1) 0.415528D-03 0.449677D-03 0.147091D-08 13(1) 2(1) 0.249708D-03 -0.260372D-03 0.497996D-09 13(1) 3(1) 0.272001D-03 0.390386D-03 0.103709D-07 13(1) 4(1) -0.750720D-03 0.301303D-03 -0.986355D-07 13(1) 5(1) 0.195500D-03 0.129654D-02 -0.866810D-07 13(1) 6(1) -0.570021D-03 -0.488189D-04 0.114236D-08 13(1) 7(1) 0.268765D-03 -0.276346D-03 -0.337846D-08 13(1) 8(1) 0.136939D-03 0.190190D-05 -0.746656D-08 13(1) 9(1) 0.263510D-01 0.377930D-02 -0.126538D-08 13(1) 10(1) -0.592237D-03 -0.663679D-03 0.260342D-09 13(1) 11(1) 0.365713D-03 0.185179D-03 -0.316443D-07 13(1) 12(1) -0.190564D-02 0.338771D-03 0.735545D-08 14(1) 1(1) -0.446479D-03 -0.167324D-03 0.149397D-07 14(1) 2(1) 0.748041D-03 -0.503893D-03 0.252062D-08 14(1) 3(1) 0.138972D-02 0.125839D-02 0.431733D-07 14(1) 4(1) 0.267234D-04 0.618033D-03 0.159101D-07 14(1) 5(1) 0.202387D-01 0.251468D-02 0.178392D-07 14(1) 6(1) 0.768547D-03 -0.455905D-03 0.266171D-07 14(1) 7(1) 0.155367D-02 0.185069D-03 -0.257516D-07 14(1) 8(1) -0.210246D-02 -0.112213D-02 -0.233235D-07 14(1) 9(1) 0.265327D-02 0.118498D-02 -0.210823D-08 14(1) 10(1) -0.177653D-03 0.202168D-03 0.206388D-07 14(1) 11(1) 0.108011D-02 -0.623523D-03 -0.198950D-06 14(1) 12(1) -0.542984D-02 -0.390874D-02 0.358029D-07 14(1) 13(1) -0.362798D-02 0.164734D-02 0.634010D-09 15(1) 1(1) -0.690546D-04 -0.444756D-03 0.336965D-06 15(1) 2(1) -0.188746D-02 0.218574D-02 -0.874321D-06 15(1) 3(1) -0.237980D-02 -0.332996D-02 0.650453D-06 15(1) 4(1) -0.575206D-03 -0.252859D-03 0.283021D-05 15(1) 5(1) -0.194186D-01 -0.446708D-02 0.912585D-06 15(1) 6(1) -0.178350D-02 0.844792D-03 -0.562429D-06 15(1) 7(1) -0.270214D-02 0.176035D-02 -0.599688D-06 15(1) 8(1) 0.362714D-02 0.251247D-02 0.277576D-07 15(1) 9(1) 0.554062D-02 0.187007D-03 0.303499D-05 15(1) 10(1) -0.948443D-04 -0.144643D-02 -0.156520D-06 15(1) 11(1) -0.352047D-02 0.472196D-03 0.626384D-06 15(1) 12(1) 0.153571D-01 0.465521D-02 -0.133551D-05 15(1) 13(1) -0.172773D-01 -0.219674D-02 0.169328D-05 15(1) 14(1) 0.323413D-02 0.405730D-02 -0.848025D-06 16(1) 1(1) -0.349152D-09 -0.639773D-09 -0.425744D-02 16(1) 2(1) 0.526553D-10 -0.146724D-09 -0.106405D-03 16(1) 3(1) -0.107116D-08 -0.432636D-09 0.619651D-03 16(1) 4(1) 0.208396D-09 -0.105308D-09 -0.690277D-05 16(1) 5(1) -0.944988D-10 -0.922361D-10 0.663476D-03 16(1) 6(1) 0.100876D-09 0.196366D-09 -0.454375D-02 16(1) 7(1) -0.338735D-09 -0.392662D-10 -0.244684D-03 16(1) 8(1) 0.181202D-09 0.152340D-09 -0.132898D-02 16(1) 9(1) 0.120250D-08 0.878717D-09 -0.227937D-03 16(1) 10(1) 0.246394D-08 0.151796D-08 0.234328D-02 16(1) 11(1) -0.115452D-08 -0.991094D-09 -0.350451D-03 16(1) 12(1) -0.107391D-07 -0.589881D-08 -0.290067D-02 16(1) 13(1) -0.741918D-09 0.197799D-09 0.477875D-03 16(1) 14(1) -0.450318D-08 -0.192867D-08 -0.523813D-03 16(1) 15(1) -0.560595D-06 0.241471D-06 -0.382729D-03 17(1) 1(1) -0.876410D-09 -0.756259D-09 0.341654D-03 17(1) 2(1) -0.154577D-09 -0.174925D-09 -0.225972D-02 17(1) 3(1) -0.105696D-08 -0.898349D-09 0.279000D-03 17(1) 4(1) -0.245181D-09 -0.313350D-09 -0.165153D-04 17(1) 5(1) -0.450723D-09 -0.298260D-09 0.567692D-03 17(1) 6(1) 0.181694D-09 0.201196D-09 0.851591D-03 17(1) 7(1) -0.522270D-08 -0.292375D-08 0.669273D-03 17(1) 8(1) 0.164770D-08 0.905164D-09 0.222933D-02 17(1) 9(1) 0.175192D-08 0.150401D-08 -0.149117D-03 17(1) 10(1) -0.588777D-08 -0.334528D-08 0.751725D-03 17(1) 11(1) -0.161599D-08 -0.715915D-09 -0.109196D-02 17(1) 12(1) -0.197418D-08 -0.116188D-08 0.398431D-03 17(1) 13(1) 0.243674D-08 0.193116D-08 0.159892D-03 17(1) 14(1) 0.681286D-08 0.415906D-08 -0.113763D-03 17(1) 15(1) -0.437374D-06 0.161742D-06 -0.726391D-03 17(1) 16(1) 0.263386D-04 0.497936D-03 -0.540638D-09 18(1) 1(1) 0.510140D-09 0.450846D-09 -0.456836D-03 18(1) 2(1) -0.575904D-08 -0.345772D-08 -0.218867D-02 18(1) 3(1) 0.368107D-08 0.254911D-08 -0.957654D-03 18(1) 4(1) 0.611738D-10 0.585247D-10 0.205854D-04 18(1) 5(1) -0.940187D-10 -0.411775D-10 0.292910D-03 18(1) 6(1) -0.721728D-10 0.333080D-10 -0.589131D-03 18(1) 7(1) 0.880718D-07 0.374526D-08 0.121793D-01 18(1) 8(1) 0.292205D-10 -0.625049D-10 -0.332587D-02 18(1) 9(1) -0.124529D-08 -0.879514D-09 -0.972156D-04 18(1) 10(1) 0.732648D-09 0.355543D-09 -0.566303D-04 18(1) 11(1) 0.122594D-08 0.408691D-09 -0.382602D-03 18(1) 12(1) 0.648424D-10 -0.271613D-09 -0.607514D-03 18(1) 13(1) -0.503141D-09 0.743619D-10 0.196785D-03 18(1) 14(1) 0.375743D-08 0.197113D-08 -0.202286D-03 18(1) 15(1) 0.882546D-06 0.810078D-07 -0.387464D-03 18(1) 16(1) -0.743056D-04 -0.787940D-03 0.156126D-08 18(1) 17(1) 0.157878D-02 0.106983D-02 -0.114025D-07 19(1) 1(1) 0.220570D-08 0.120769D-08 0.119341D-02 19(1) 2(1) -0.145100D-08 -0.666129D-09 -0.171741D-02 19(1) 3(1) 0.269019D-08 0.137036D-08 -0.107205D-02 19(1) 4(1) 0.563803D-10 0.157827D-09 -0.746435D-06 19(1) 5(1) 0.165250D-09 -0.587752D-10 -0.578666D-04 19(1) 6(1) -0.563004D-09 -0.344490D-09 -0.336832D-02 19(1) 7(1) 0.377688D-09 0.202291D-09 0.437728D-03 19(1) 8(1) 0.132635D-09 0.249905D-09 0.326793D-03 19(1) 9(1) 0.965874D-09 0.968625D-09 -0.776180D-04 19(1) 10(1) -0.401918D-09 -0.103569D-09 -0.759062D-03 19(1) 11(1) -0.719674D-09 -0.989623D-09 -0.511297D-04 19(1) 12(1) 0.199509D-08 0.790440D-09 0.206133D-02 19(1) 13(1) -0.174038D-08 -0.969099D-09 -0.134239D-03 19(1) 14(1) -0.111326D-07 -0.662818D-08 0.131645D-02 19(1) 15(1) 0.122520D-05 -0.231192D-06 -0.958352D-03 19(1) 16(1) 0.804206D-04 0.285142D-02 -0.120301D-07 19(1) 17(1) 0.510291D-03 0.149458D-02 0.564380D-08 19(1) 18(1) 0.620119D-02 -0.446779D-02 -0.229051D-08 20(1) 1(1) 0.393112D-08 0.243993D-08 -0.693994D-03 20(1) 2(1) -0.838883D-09 -0.313723D-09 0.496611D-03 20(1) 3(1) -0.408878D-08 -0.385900D-08 0.935728D-03 20(1) 4(1) 0.124509D-09 0.137539D-09 0.492831D-05 20(1) 5(1) 0.497631D-09 0.144583D-09 -0.526410D-03 20(1) 6(1) -0.166718D-08 -0.169051D-08 -0.286885D-02 20(1) 7(1) -0.265340D-08 -0.163461D-08 0.609746D-03 20(1) 8(1) 0.976136D-10 -0.288452D-09 0.659894D-03 20(1) 9(1) 0.287909D-08 0.181888D-08 -0.183322D-03 20(1) 10(1) 0.498892D-09 -0.316027D-09 -0.280643D-03 20(1) 11(1) -0.834771D-09 -0.162706D-09 0.126797D-02 20(1) 12(1) 0.132861D-08 0.190028D-08 0.258250D-02 20(1) 13(1) 0.238014D-08 0.132441D-08 -0.226027D-03 20(1) 14(1) 0.247134D-08 0.184251D-08 0.676573D-03 20(1) 15(1) 0.239628D-06 0.576404D-06 -0.335009D-03 20(1) 16(1) -0.375049D-03 -0.224153D-03 -0.188647D-07 20(1) 17(1) -0.346788D-04 0.221253D-03 -0.158788D-07 20(1) 18(1) 0.723278D-03 0.152891D-02 0.121769D-07 20(1) 19(1) -0.173512D-02 -0.553591D-03 -0.294235D-09 21(1) 1(1) 0.587102D-08 0.337144D-08 -0.877379D-03 21(1) 2(1) -0.309827D-10 -0.100628D-09 -0.522442D-02 21(1) 3(1) -0.398620D-09 -0.282031D-09 -0.847071D-04 21(1) 4(1) -0.141874D-08 -0.665585D-09 -0.113342D-03 21(1) 5(1) -0.724112D-08 -0.426197D-08 -0.117054D-02 21(1) 6(1) -0.448907D-08 -0.256843D-08 0.235615D-02 21(1) 7(1) 0.121449D-08 0.791363D-09 -0.239566D-03 21(1) 8(1) -0.557584D-09 -0.294821D-09 -0.494988D-03 21(1) 9(1) 0.997552D-07 0.573510D-07 -0.116225D-02 21(1) 10(1) 0.270219D-08 0.156719D-08 -0.748330D-03 21(1) 11(1) -0.786946D-09 -0.201986D-09 0.142437D-02 21(1) 12(1) 0.108899D-07 0.641895D-08 0.338509D-02 21(1) 13(1) 0.118425D-06 0.678793D-07 0.876021D-04 21(1) 14(1) -0.125396D-07 -0.774632D-08 -0.102175D-01 21(1) 15(1) 0.345650D-05 0.362006D-05 0.641169D-02 21(1) 16(1) -0.888361D-03 -0.591835D-03 -0.132127D-07 21(1) 17(1) 0.349090D-03 -0.721571D-03 0.220085D-08 21(1) 18(1) 0.427644D-03 -0.183622D-03 -0.291886D-08 21(1) 19(1) -0.203898D-02 -0.389715D-03 -0.246291D-07 21(1) 20(1) 0.139854D-02 0.620938D-02 -0.262262D-07 22(1) 1(1) -0.133738D-07 -0.754633D-08 0.451349D-03 22(1) 2(1) 0.760272D-08 0.411671D-08 0.877144D-03 22(1) 3(1) 0.168040D-07 0.102460D-07 -0.139954D-02 22(1) 4(1) -0.191402D-08 -0.154624D-08 -0.301866D-04 22(1) 5(1) -0.669717D-08 -0.383483D-08 0.525641D-03 22(1) 6(1) 0.104462D-07 0.570594D-08 -0.476640D-02 22(1) 7(1) -0.974535D-10 -0.207604D-09 0.129042D-02 22(1) 8(1) 0.929957D-08 0.580767D-08 0.115910D-02 22(1) 9(1) 0.713975D-07 0.405835D-07 0.546097D-03 22(1) 10(1) -0.411400D-08 -0.208314D-08 0.414343D-02 22(1) 11(1) -0.552056D-06 0.111485D-06 -0.848706D-03 22(1) 12(1) -0.568634D-09 -0.133016D-09 -0.684281D-02 22(1) 13(1) 0.960129D-07 0.562289D-07 0.646658D-04 22(1) 14(1) 0.710524D-09 0.667172D-10 0.632006D-03 22(1) 15(1) 0.254001D-06 0.632013D-06 0.931266D-03 22(1) 16(1) 0.677729D-03 0.440725D-03 0.342714D-07 22(1) 17(1) 0.536555D-03 0.218939D-02 0.156482D-07 22(1) 18(1) -0.977461D-03 0.477423D-03 0.242587D-07 22(1) 19(1) 0.162632D-02 0.553491D-03 0.521113D-07 22(1) 20(1) 0.250948D-03 -0.220476D-02 0.119981D-06 22(1) 21(1) -0.292921D-02 -0.521890D-02 0.212550D-09 23(1) 1(1) 0.207987D-07 0.129123D-07 0.694128D-03 23(1) 2(1) 0.338259D-07 0.185288D-07 0.635400D-02 23(1) 3(1) 0.651294D-07 0.376232D-07 -0.539662D-02 23(1) 4(1) -0.155560D-06 -0.894779D-07 0.515751D-03 23(1) 5(1) 0.249639D-09 0.168947D-08 -0.825801D-03 23(1) 6(1) -0.274184D-07 -0.149486D-07 0.463786D-02 23(1) 7(1) 0.489322D-08 0.257386D-08 0.443110D-02 23(1) 8(1) 0.374876D-07 0.211864D-07 0.542395D-03 23(1) 9(1) -0.111275D-06 -0.631730D-07 0.100327D-02 23(1) 10(1) -0.351505D-07 -0.220056D-07 -0.370071D-02 23(1) 11(1) -0.104895D-07 -0.762009D-08 0.537693D-03 23(1) 12(1) -0.547325D-08 -0.570577D-08 0.136518D-01 23(1) 13(1) -0.172524D-06 -0.944171D-07 0.630610D-02 23(1) 14(1) 0.161110D-08 -0.224669D-08 0.552031D-02 23(1) 15(1) 0.561535D-05 -0.939679D-05 0.753656D-03 23(1) 16(1) -0.833185D-03 -0.399048D-03 -0.535935D-07 23(1) 17(1) 0.434193D-02 0.698143D-03 0.755174D-07 23(1) 18(1) -0.225584D-02 -0.181067D-02 0.178635D-06 23(1) 19(1) -0.143961D-02 -0.815869D-03 -0.293736D-06 23(1) 20(1) -0.198238D-02 0.424830D-03 0.758723D-07 23(1) 21(1) 0.588588D-02 -0.657687D-03 0.409270D-09 23(1) 22(1) 0.267989D-01 0.851163D-02 -0.152219D-09 24(1) 1(1) 0.630141D-06 -0.467221D-06 -0.286622D-03 24(1) 2(1) -0.495746D-06 0.543245D-06 -0.688059D-03 24(1) 3(1) -0.110781D-05 -0.554582D-06 -0.188689D-02 24(1) 4(1) 0.278960D-06 0.506366D-06 -0.234036D-02 24(1) 5(1) 0.973993D-06 -0.671691D-06 -0.292112D-02 24(1) 6(1) 0.709969D-06 -0.130983D-06 0.663491D-03 24(1) 7(1) 0.557985D-07 0.342789D-06 0.944600D-03 24(1) 8(1) -0.180026D-07 0.289389D-06 -0.264321D-02 24(1) 9(1) -0.143896D-05 -0.524845D-06 -0.451873D-02 24(1) 10(1) -0.134874D-05 0.967643D-06 -0.125205D-02 24(1) 11(1) -0.993429D-06 0.492197D-06 -0.758930D-03 24(1) 12(1) 0.857122D-06 0.224037D-05 0.560716D-02 24(1) 13(1) 0.161598D-05 -0.101656D-05 -0.959080D-02 24(1) 14(1) -0.620425D-07 0.195617D-05 0.399128D-02 24(1) 15(1) -0.919275D-05 0.135900D-04 -0.366739D-01 24(1) 16(1) -0.281868D-03 0.287302D-04 -0.198646D-06 24(1) 17(1) 0.114335D-02 -0.440900D-03 -0.242108D-06 24(1) 18(1) -0.379659D-04 -0.356646D-03 -0.543001D-06 24(1) 19(1) -0.839876D-03 -0.422984D-03 -0.391920D-06 24(1) 20(1) 0.303212D-03 0.120590D-02 -0.116885D-05 24(1) 21(1) 0.786142D-02 -0.407013D-02 0.141014D-06 24(1) 22(1) 0.317082D-01 -0.842002D-02 0.119035D-06 24(1) 23(1) -0.115958D-01 0.127948D-01 0.817914D-06 ================================================== Anharmonic Infrared Spectroscopy ================================================== Units: Transition energies (E) in cm^-1 Integrated intensity (I) in km.mol^-1 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) I(harm) I(anharm) 1(1) 3503.546 3354.449 0.40593394 0.33434165 2(1) 3064.050 2976.730 23.46320688 22.34459331 3(1) 2989.209 2793.862 69.69131670 36.58905539 4(1) 2692.670 2590.731 0.77176458 0.57637616 5(1) 2444.133 2339.171 561.34103808 242.27170935 6(1) 1660.270 1647.435 22.11019322 8.18050658 7(1) 1501.229 1460.190 3.71073265 1.63769306 8(1) 1463.904 1431.356 3.22112269 3.27512897 9(1) 1240.732 1193.844 11.36809537 5.89186137 10(1) 1173.055 1131.969 4.34353099 3.81625609 11(1) 1048.684 1021.730 11.29437510 12.71826420 12(1) 850.038 802.268 133.35085021 135.00347722 13(1) 295.404 207.362 13.43095172 5.33484408 14(1) 141.659 124.971 15.85679251 14.92660201 15(1) 45.847 55.976 1.76888984 2.31039421 16(1) 3580.729 3407.791 5.33961268 1.62111341 17(1) 3096.571 2970.353 18.79644770 14.82922362 18(1) 1518.341 1476.961 7.45217769 5.67761942 19(1) 1341.705 1308.928 0.01575246 0.10647877 20(1) 982.681 963.234 0.30611741 0.35566703 21(1) 515.582 429.477 16.19423856 15.18497007 22(1) 304.014 278.464 12.07989318 9.94439728 23(1) 66.094 -56.595 0.50573471 103.44714445 24(1) 45.829 -1175.546 12.66886671 60652.12735196 Overtones --------- Mode(n) E(harm) E(anharm) I(anharm) 1(2) 7007.092 6585.550 0.86213296 2(2) 6128.099 5759.169 0.30004757 3(2) 5978.418 5590.406 0.38418696 4(2) 5385.340 5089.887 0.11762985 5(2) 4888.267 4528.575 2.45201642 6(2) 3320.540 3185.893 0.08248890 7(2) 3002.458 2900.264 7.54966541 8(2) 2927.808 2870.913 21.22440292 9(2) 2481.464 2400.837 154.27940753 10(2) 2346.110 2257.628 0.11317141 11(2) 2097.368 2029.428 0.39099309 12(2) 1700.075 1532.832 15.86390923 13(2) 590.808 375.942 3.82007942 14(2) 283.318 241.101 2.66790033 15(2) 91.695 121.058 0.33202009 16(2) 7161.459 6727.906 0.77669686 17(2) 6193.142 5881.399 0.13035497 18(2) 3036.682 2946.976 9.80269895 19(2) 2683.409 2594.819 0.28617278 20(2) 1965.362 1926.677 0.29717469 21(2) 1031.163 769.400 20.17660626 22(2) 608.028 535.603 1.79791676 23(2) 132.189 -159.990 2.24169585 24(2) 91.657 -3453.256 86.54602111 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) I(anharm) 2(1) 1(1) 6567.596 6257.260 0.00819919 3(1) 1(1) 6492.755 6176.132 0.07118206 3(1) 2(1) 6053.259 5724.290 0.56093863 4(1) 1(1) 6196.216 5922.025 0.00002885 4(1) 2(1) 5756.720 5516.822 0.00133865 4(1) 3(1) 5681.879 5434.199 0.00026342 5(1) 1(1) 5947.679 5692.988 0.10533379 5(1) 2(1) 5508.183 5291.703 0.11323440 5(1) 3(1) 5433.343 5210.510 0.06516764 5(1) 4(1) 5136.804 4949.792 0.09525579 6(1) 1(1) 5163.816 4902.446 0.10163638 6(1) 2(1) 4724.320 4532.167 0.01164407 6(1) 3(1) 4649.479 4451.276 0.01008046 6(1) 4(1) 4352.940 4198.055 0.00027200 6(1) 5(1) 4104.404 3967.718 0.01769785 7(1) 1(1) 5004.775 4790.813 0.00219745 7(1) 2(1) 4565.278 4368.866 0.17341370 7(1) 3(1) 4490.438 4287.106 0.98287213 7(1) 4(1) 4193.899 4050.919 0.00264349 7(1) 5(1) 3945.362 3821.865 0.00654091 7(1) 6(1) 3161.499 3067.086 0.09276039 8(1) 1(1) 4967.450 4761.309 0.10135074 8(1) 2(1) 4527.954 4360.335 0.35636890 8(1) 3(1) 4453.113 4263.388 0.22722440 8(1) 4(1) 4156.574 4022.061 0.00040276 8(1) 5(1) 3908.038 3793.021 0.07858375 8(1) 6(1) 3124.174 3038.397 0.35464817 8(1) 7(1) 2965.133 2889.280 2.79806246 9(1) 1(1) 4744.278 4525.001 0.01145663 9(1) 2(1) 4304.782 4119.603 0.00255983 9(1) 3(1) 4229.941 4036.705 0.00145518 9(1) 4(1) 3933.402 3769.278 0.86754991 9(1) 5(1) 3684.866 3545.203 1.57453551 9(1) 6(1) 2901.002 2801.148 0.00248798 9(1) 7(1) 2741.961 2653.651 0.00038131 9(1) 8(1) 2704.636 2624.844 0.00089468 10(1) 1(1) 4676.601 4464.412 0.52246427 10(1) 2(1) 4237.105 4058.484 0.03756045 10(1) 3(1) 4162.264 3973.249 0.19524441 10(1) 4(1) 3865.725 3722.673 0.00012855 10(1) 5(1) 3617.189 3494.554 0.01389266 10(1) 6(1) 2833.325 2735.884 0.03822974 10(1) 7(1) 2674.284 2582.569 0.11649924 10(1) 8(1) 2636.959 2557.847 0.28969667 10(1) 9(1) 2413.787 2325.702 0.04593035 11(1) 1(1) 4552.230 4349.733 0.05904892 11(1) 2(1) 4112.734 3951.691 0.17132744 11(1) 3(1) 4037.893 3866.695 0.74597619 11(1) 4(1) 3741.354 3612.455 0.00015714 11(1) 5(1) 3492.818 3382.444 0.03728409 11(1) 6(1) 2708.954 2624.928 0.12748728 11(1) 7(1) 2549.913 2479.849 0.00686559 11(1) 8(1) 2512.588 2446.430 0.04103424 11(1) 9(1) 2289.416 2215.458 0.00675092 11(1) 10(1) 2221.739 2148.139 0.03039488 12(1) 1(1) 4353.584 4142.902 0.63017939 12(1) 2(1) 3914.087 3725.709 0.02875634 12(1) 3(1) 3839.247 3642.720 0.40354980 12(1) 4(1) 3542.708 3393.161 0.00371022 12(1) 5(1) 3294.171 3173.679 0.04144422 12(1) 6(1) 2510.308 2397.462 0.31828936 12(1) 7(1) 2351.267 2260.513 0.05500340 12(1) 8(1) 2313.942 2233.602 0.12011639 12(1) 9(1) 2090.770 1995.322 0.33411424 12(1) 10(1) 2023.093 1909.867 0.44766393 12(1) 11(1) 1898.722 1824.528 1.41035499 13(1) 1(1) 3798.950 3537.709 0.02147645 13(1) 2(1) 3359.454 3132.150 0.00660140 13(1) 3(1) 3284.613 3048.035 0.01117445 13(1) 4(1) 2988.074 2796.135 0.02963020 13(1) 5(1) 2739.538 2635.185 0.07336738 13(1) 6(1) 1955.674 1815.029 0.00962045 13(1) 7(1) 1796.633 1667.609 0.00401305 13(1) 8(1) 1759.308 1638.656 0.00049772 13(1) 9(1) 1536.136 1372.399 15.74978654 13(1) 10(1) 1468.459 1339.907 0.01716825 13(1) 11(1) 1344.088 1228.900 0.00334409 13(1) 12(1) 1145.442 1009.375 0.06123580 14(1) 1(1) 3645.205 3455.926 0.01272325 14(1) 2(1) 3205.709 3050.586 0.04018681 14(1) 3(1) 3130.868 2967.470 0.16890901 14(1) 4(1) 2834.329 2715.747 0.01682989 14(1) 5(1) 2585.793 2502.896 16.85841419 14(1) 6(1) 1801.929 1732.540 0.02240383 14(1) 7(1) 1642.888 1585.099 0.06284232 14(1) 8(1) 1605.563 1556.504 0.14315854 14(1) 9(1) 1382.391 1316.764 0.18005868 14(1) 10(1) 1314.714 1256.717 0.00147410 14(1) 11(1) 1190.343 1147.020 0.02889170 14(1) 12(1) 991.697 929.726 0.67393122 14(1) 13(1) 437.063 322.536 0.08292310 15(1) 1(1) 3549.393 3386.822 0.01111063 15(1) 2(1) 3109.897 2982.710 0.40283957 15(1) 3(1) 3035.056 2899.835 0.78668219 15(1) 4(1) 2738.517 2646.877 0.01692298 15(1) 5(1) 2489.981 2428.666 15.61545133 15(1) 6(1) 1706.118 1663.283 0.10490062 15(1) 7(1) 1547.076 1516.067 0.25534344 15(1) 8(1) 1509.751 1488.240 0.46920828 15(1) 9(1) 1286.579 1248.497 0.62137793 15(1) 10(1) 1218.902 1188.442 0.04043845 15(1) 11(1) 1094.532 1077.962 0.22024454 15(1) 12(1) 895.885 868.129 3.62023095 15(1) 13(1) 341.251 265.530 1.30433074 15(1) 14(1) 187.506 181.143 0.07897208 16(1) 1(1) 7084.275 6589.407 1.93420002 16(1) 2(1) 6644.779 6334.272 0.00116139 16(1) 3(1) 6569.938 6252.809 0.03887999 16(1) 4(1) 6273.400 5998.530 0.00000463 16(1) 5(1) 6024.863 5770.421 0.04113530 16(1) 6(1) 5241.000 4994.435 1.66983294 16(1) 7(1) 5081.958 4867.607 0.00471936 16(1) 8(1) 5044.634 4837.976 0.13837449 16(1) 9(1) 4821.462 4601.468 0.00387154 16(1) 10(1) 4753.784 4541.625 0.40384786 16(1) 11(1) 4629.414 4426.902 0.00880464 16(1) 12(1) 4430.767 4218.737 0.57482683 16(1) 13(1) 3876.134 3613.732 0.01336413 16(1) 14(1) 3722.389 3532.239 0.01569494 16(1) 15(1) 3626.577 3463.197 0.00821518 17(1) 1(1) 6600.117 6280.659 0.01187230 17(1) 2(1) 6160.621 5770.581 0.47718476 17(1) 3(1) 6085.780 5783.002 0.00728987 17(1) 4(1) 5789.241 5540.659 0.00002447 17(1) 5(1) 5540.704 5314.987 0.02773860 17(1) 6(1) 4756.841 4556.415 0.05351089 17(1) 7(1) 4597.800 4390.402 0.03184698 17(1) 8(1) 4560.475 4373.407 0.35198712 17(1) 9(1) 4337.303 4143.534 0.00149205 17(1) 10(1) 4269.626 4078.333 0.03732134 17(1) 11(1) 4145.255 3975.734 0.07676880 17(1) 12(1) 3946.609 3750.507 0.00964170 17(1) 13(1) 3391.975 3156.475 0.00130681 17(1) 14(1) 3238.230 3074.595 0.00064438 17(1) 15(1) 3142.418 3006.504 0.02568972 17(1) 16(1) 6677.300 6357.060 0.02559614 18(1) 1(1) 5021.887 4807.523 0.01624797 18(1) 2(1) 4582.391 4391.287 0.34065216 18(1) 3(1) 4507.550 4299.111 0.06384880 18(1) 4(1) 4211.011 4067.680 0.00002791 18(1) 5(1) 3962.474 3838.186 0.00533274 18(1) 6(1) 3178.611 3083.660 0.01733193 18(1) 7(1) 3019.570 2916.114 7.00493247 18(1) 8(1) 2982.245 2904.056 0.52020352 18(1) 9(1) 2759.073 2670.925 0.00040878 18(1) 10(1) 2691.396 2603.871 0.00013523 18(1) 11(1) 2567.025 2495.909 0.00591671 18(1) 12(1) 2368.379 2278.758 0.01361973 18(1) 13(1) 1813.745 1685.193 0.00105680 18(1) 14(1) 1660.000 1602.184 0.00106170 18(1) 15(1) 1564.188 1533.368 0.00372794 18(1) 16(1) 5099.070 4884.056 0.04954144 18(1) 17(1) 4614.912 4414.128 0.25998869 19(1) 1(1) 4845.250 4628.154 0.10674373 19(1) 2(1) 4405.754 4224.077 0.20176067 19(1) 3(1) 4330.914 4148.287 0.07720649 19(1) 4(1) 4034.375 3891.157 0.00000004 19(1) 5(1) 3785.838 3661.067 0.00019853 19(1) 6(1) 3001.975 2897.718 0.53240265 19(1) 7(1) 2842.933 2757.286 0.00855555 19(1) 8(1) 2805.609 2725.070 0.00471282 19(1) 9(1) 2582.437 2494.398 0.00024336 19(1) 10(1) 2514.760 2426.106 0.02263713 19(1) 11(1) 2390.389 2315.969 0.00009805 19(1) 12(1) 2191.742 2092.311 0.14397177 19(1) 13(1) 1637.109 1508.570 0.00044023 19(1) 14(1) 1483.364 1425.454 0.04000513 19(1) 15(1) 1387.552 1356.457 0.02017503 19(1) 16(1) 4922.434 4706.748 0.62021819 19(1) 17(1) 4438.276 4250.484 0.17168018 19(1) 18(1) 2860.045 2768.919 2.61938060 20(1) 1(1) 4486.227 4291.424 0.03347108 20(1) 2(1) 4046.731 3885.809 0.01551929 20(1) 3(1) 3971.890 3806.041 0.05396722 20(1) 4(1) 3675.351 3553.963 0.00000140 20(1) 5(1) 3426.814 3325.380 0.01492269 20(1) 6(1) 2642.951 2565.031 0.34187321 20(1) 7(1) 2483.910 2422.574 0.01458586 20(1) 8(1) 2446.585 2390.546 0.01685789 20(1) 9(1) 2223.413 2157.197 0.00117402 20(1) 10(1) 2155.736 2089.302 0.00266480 20(1) 11(1) 2031.365 1979.849 0.05154708 20(1) 12(1) 1832.719 1762.931 0.19040277 20(1) 13(1) 1278.085 1171.175 0.00096894 20(1) 14(1) 1124.340 1088.618 0.00806979 20(1) 15(1) 1028.528 1019.918 0.00185369 20(1) 16(1) 4563.410 4368.892 0.01350667 20(1) 17(1) 4079.252 3910.414 0.00317614 20(1) 18(1) 2501.022 2435.656 0.11283536 20(1) 19(1) 2324.385 2256.923 0.12123630 21(1) 1(1) 4019.128 3756.802 0.04683280 21(1) 2(1) 3579.631 3350.294 1.48086568 21(1) 3(1) 3504.791 3267.283 0.00037965 21(1) 4(1) 3208.252 3018.543 0.00062797 21(1) 5(1) 2959.715 2888.646 0.06409443 21(1) 6(1) 2175.852 2035.874 0.18302670 21(1) 7(1) 2016.811 1888.297 0.00175500 21(1) 8(1) 1979.486 1858.631 0.00737463 21(1) 9(1) 1756.314 1619.678 0.03543140 21(1) 10(1) 1688.637 1558.462 0.01413318 21(1) 11(1) 1564.266 1449.935 0.04763781 21(1) 12(1) 1365.619 1227.815 0.22784008 21(1) 13(1) 810.986 588.669 0.00007316 21(1) 14(1) 657.241 535.218 0.90485416 21(1) 15(1) 561.429 479.241 0.31904887 21(1) 16(1) 4096.311 3832.671 0.07072208 21(1) 17(1) 3612.153 3374.552 0.03511283 21(1) 18(1) 2033.923 1903.724 0.00667748 21(1) 19(1) 1857.286 1725.665 0.12042612 21(1) 20(1) 1498.263 1389.226 0.91141633 22(1) 1(1) 3807.560 3612.572 0.01191789 22(1) 2(1) 3368.064 3203.599 0.03991503 22(1) 3(1) 3293.223 3126.780 0.09918080 22(1) 4(1) 2996.684 2868.846 0.00004233 22(1) 5(1) 2748.148 2652.176 0.01186693 22(1) 6(1) 1964.284 1885.511 0.69369420 22(1) 7(1) 1805.243 1739.259 0.04690086 22(1) 8(1) 1767.918 1711.144 0.03722943 22(1) 9(1) 1544.746 1472.084 0.00710934 22(1) 10(1) 1477.069 1406.151 0.39093843 22(1) 11(1) 1352.698 1291.212 0.01506155 22(1) 12(1) 1154.052 1080.466 0.81928882 22(1) 13(1) 599.418 469.447 0.00003179 22(1) 14(1) 445.673 404.419 0.00261596 22(1) 15(1) 349.862 342.526 0.00481058 22(1) 16(1) 3884.744 3689.264 0.03904620 22(1) 17(1) 3400.585 3225.201 0.26539442 22(1) 18(1) 1822.355 1752.630 0.03358653 22(1) 19(1) 1645.719 1569.158 0.07499541 22(1) 20(1) 1286.695 1250.837 0.09974028 22(1) 21(1) 819.596 695.141 0.40320108 23(1) 1(1) 3569.640 3273.350 0.02554048 23(1) 2(1) 3130.144 2869.006 1.87578373 23(1) 3(1) 3055.304 2787.123 1.31448630 23(1) 4(1) 2758.765 2534.185 0.01091632 23(1) 5(1) 2510.228 2319.287 0.02561313 23(1) 6(1) 1726.365 1550.508 0.54009010 23(1) 7(1) 1567.323 1404.864 0.44669867 23(1) 8(1) 1529.999 1375.193 0.00655166 23(1) 9(1) 1306.827 1136.658 0.01852765 23(1) 10(1) 1239.150 1075.762 0.23858558 23(1) 11(1) 1114.779 966.798 0.00452649 23(1) 12(1) 916.132 733.650 2.21425615 23(1) 13(1) 361.499 150.905 0.09718085 23(1) 14(1) 207.754 65.037 0.03209523 23(1) 15(1) 111.942 -9.047 0.00008324 23(1) 16(1) 3646.824 3350.374 0.04630427 23(1) 17(1) 3162.665 2892.469 0.90589428 23(1) 18(1) 1584.435 1420.858 0.19252775 23(1) 19(1) 1407.799 1245.228 0.05521515 23(1) 20(1) 1048.775 905.034 0.06024177 23(1) 21(1) 581.676 368.741 0.20945490 23(1) 22(1) 370.109 201.930 2.58541318 24(1) 1(1) 3549.374 2154.047 0.00286573 24(1) 2(1) 3109.878 1752.994 0.01343968 24(1) 3(1) 3035.038 1667.254 0.09612813 24(1) 4(1) 2738.499 1413.034 0.12533606 24(1) 5(1) 2489.962 1179.847 0.16303532 24(1) 6(1) 1706.099 431.588 0.00307679 24(1) 7(1) 1547.057 283.796 0.00410071 24(1) 8(1) 1509.733 256.061 0.02897100 24(1) 9(1) 1286.561 5.236 0.00173122 24(1) 10(1) 1218.884 -42.859 0.00108803 24(1) 11(1) 1094.513 -153.960 0.00143605 24(1) 12(1) 895.866 -372.875 0.18984779 24(1) 13(1) 341.233 -1038.456 1.54687199 24(1) 14(1) 187.488 -1053.352 0.27174039 24(1) 15(1) 91.676 -1139.410 24.81704704 24(1) 16(1) 3626.558 2229.879 0.00289879 24(1) 17(1) 3142.400 1776.474 0.04320002 24(1) 18(1) 1564.169 301.160 0.00062737 24(1) 19(1) 1387.533 125.324 0.00179471 24(1) 20(1) 1028.509 -213.502 0.00534567 24(1) 21(1) 561.410 -763.721 0.96923803 24(1) 22(1) 349.843 -887.113 15.46219896 24(1) 23(1) 111.923 -1353.380 6.53494600 Units: Transition energies (E) in cm^-1 Dipole strengths (DS) in 10^-40 esu^2.cm^2 Fundamental Bands ----------------- Mode(n) E(harm) E(anharm) DS(harm) DS(anharm) 1(1) 3503.546 3354.449 0.46222662 0.39762772 2(1) 3064.050 2976.730 30.54913889 29.94610828 3(1) 2989.209 2793.862 93.01003026 52.24607771 4(1) 2692.670 2590.731 1.14342872 0.88754628 5(1) 2444.133 2339.171 916.24006431 413.18838159 6(1) 1660.270 1647.435 53.12771918 19.80976549 7(1) 1501.229 1460.190 9.86098244 4.47435621 8(1) 1463.904 1431.356 8.77813057 9.12826200 9(1) 1240.732 1193.844 36.55250048 19.68847909 10(1) 1173.055 1131.969 14.77174953 13.44962939 11(1) 1048.684 1021.730 42.96599553 49.65911275 12(1) 850.038 802.268 625.84241913 671.32500340 13(1) 295.404 207.362 181.38341646 102.63628278 14(1) 141.659 124.971 446.55828997 476.49732030 15(1) 45.847 55.976 153.91970332 164.66026142 16(1) 3580.729 3407.791 5.94902305 1.89778878 17(1) 3096.571 2970.353 24.21598526 19.91671735 18(1) 1518.341 1476.961 19.58038873 15.33573888 19(1) 1341.705 1308.928 0.04683806 0.32452978 20(1) 982.681 963.234 1.24274756 1.47305617 21(1) 515.582 429.477 125.30557686 141.05264442 22(1) 304.014 278.464 158.51728263 142.46773240 23(1) 66.094 -56.595 30.52566201 7291.97907413 24(1) 45.829 -1175.546 1102.83065797 205832.41660216 Overtones --------- Mode(n) E(harm) E(anharm) DS(anharm) 1(2) 7007.092 6585.550 0.52226340 2(2) 6128.099 5759.169 0.20784409 3(2) 5978.418 5590.406 0.27416161 4(2) 5385.340 5089.887 0.09219701 5(2) 4888.267 4528.575 2.16007709 6(2) 3320.540 3185.893 0.10329319 7(2) 3002.458 2900.264 10.38478676 8(2) 2927.808 2870.913 29.49326254 9(2) 2481.464 2400.837 256.36142307 10(2) 2346.110 2257.628 0.19998239 11(2) 2097.368 2029.428 0.76860438 12(2) 1700.075 1532.832 41.28791952 13(2) 590.808 375.942 40.53766678 14(2) 283.318 241.101 44.14468114 15(2) 91.695 121.058 10.94154403 16(2) 7161.459 6727.906 0.46055238 17(2) 6193.142 5881.399 0.08842078 18(2) 3036.682 2946.976 13.27016974 19(2) 2683.409 2594.819 0.43997574 20(2) 1965.362 1926.677 0.61533320 21(2) 1031.163 769.400 104.61719706 22(2) 608.028 535.603 13.39163980 23(2) 132.189 -159.990 55.89740123 24(2) 91.657 -3453.256 99.98289198 Combination Bands ----------------- Mode(n) Mode(n) E(harm) E(anharm) DS(anharm) 2(1) 1(1) 6567.596 6257.260 0.00522750 3(1) 1(1) 6492.755 6176.132 0.04597920 3(1) 2(1) 6053.259 5724.290 0.39093194 4(1) 1(1) 6196.216 5922.025 0.00001943 4(1) 2(1) 5756.720 5516.822 0.00096802 4(1) 3(1) 5681.879 5434.199 0.00019338 5(1) 1(1) 5947.679 5692.988 0.07381334 5(1) 2(1) 5508.183 5291.703 0.08536706 5(1) 3(1) 5433.343 5210.510 0.04989524 5(1) 4(1) 5136.804 4949.792 0.07677359 6(1) 1(1) 5163.816 4902.446 0.08270730 6(1) 2(1) 4724.320 4532.167 0.01024958 6(1) 3(1) 4649.479 4451.276 0.00903448 6(1) 4(1) 4352.940 4198.055 0.00025848 6(1) 5(1) 4104.404 3967.718 0.01779455 7(1) 1(1) 5004.775 4790.813 0.00182985 7(1) 2(1) 4565.278 4368.866 0.15835147 7(1) 3(1) 4490.438 4287.106 0.91461898 7(1) 4(1) 4193.899 4050.919 0.00260335 7(1) 5(1) 3945.362 3821.865 0.00682764 7(1) 6(1) 3161.499 3067.086 0.12065463 8(1) 1(1) 4967.450 4761.309 0.08491960 8(1) 2(1) 4527.954 4360.335 0.32605236 8(1) 3(1) 4453.113 4263.388 0.21262166 8(1) 4(1) 4156.574 4022.061 0.00039949 8(1) 5(1) 3908.038 3793.021 0.08265229 8(1) 6(1) 3124.174 3038.397 0.46565109 8(1) 7(1) 2965.133 2889.280 3.86344861 9(1) 1(1) 4744.278 4525.001 0.01010057 9(1) 2(1) 4304.782 4119.603 0.00247892 9(1) 3(1) 4229.941 4036.705 0.00143813 9(1) 4(1) 3933.402 3769.278 0.91821367 9(1) 5(1) 3684.866 3545.203 1.77181634 9(1) 6(1) 2901.002 2801.148 0.00354338 9(1) 7(1) 2741.961 2653.651 0.00057324 9(1) 8(1) 2704.636 2624.844 0.00135978 10(1) 1(1) 4676.601 4464.412 0.46687408 10(1) 2(1) 4237.105 4058.484 0.03692108 10(1) 3(1) 4162.264 3973.249 0.19603799 10(1) 4(1) 3865.725 3722.673 0.00013776 10(1) 5(1) 3617.189 3494.554 0.01585993 10(1) 6(1) 2833.325 2735.884 0.05574567 10(1) 7(1) 2674.284 2582.569 0.17996104 10(1) 8(1) 2636.959 2557.847 0.45183135 10(1) 9(1) 2413.787 2325.702 0.07878673 11(1) 1(1) 4552.230 4349.733 0.05415727 11(1) 2(1) 4112.734 3951.691 0.17296225 11(1) 3(1) 4037.893 3866.695 0.76964851 11(1) 4(1) 3741.354 3612.455 0.00017354 11(1) 5(1) 3492.818 3382.444 0.04397444 11(1) 6(1) 2708.954 2624.928 0.19375672 11(1) 7(1) 2549.913 2479.849 0.01104486 11(1) 8(1) 2512.588 2446.430 0.06691461 11(1) 9(1) 2289.416 2215.458 0.01215645 11(1) 10(1) 2221.739 2148.139 0.05644760 12(1) 1(1) 4353.584 4142.902 0.60682992 12(1) 2(1) 3914.087 3725.709 0.03079159 12(1) 3(1) 3839.247 3642.720 0.44195567 12(1) 4(1) 3542.708 3393.161 0.00436217 12(1) 5(1) 3294.171 3173.679 0.05209647 12(1) 6(1) 2510.308 2397.462 0.52963647 12(1) 7(1) 2351.267 2260.513 0.09707110 12(1) 8(1) 2313.942 2233.602 0.21453784 12(1) 9(1) 2090.770 1995.322 0.66801997 12(1) 10(1) 2023.093 1909.867 0.93509623 12(1) 11(1) 1898.722 1824.528 3.08379309 13(1) 1(1) 3798.950 3537.709 0.02421853 13(1) 2(1) 3359.454 3132.150 0.00840816 13(1) 3(1) 3284.613 3048.035 0.01462560 13(1) 4(1) 2988.074 2796.135 0.04227503 13(1) 5(1) 2739.538 2635.185 0.11107066 13(1) 6(1) 1955.674 1815.029 0.02114557 13(1) 7(1) 1796.633 1667.609 0.00960037 13(1) 8(1) 1759.308 1638.656 0.00121172 13(1) 9(1) 1536.136 1372.399 45.78273137 13(1) 10(1) 1468.459 1339.907 0.05111622 13(1) 11(1) 1344.088 1228.900 0.01085599 13(1) 12(1) 1145.442 1009.375 0.24202511 14(1) 1(1) 3645.205 3455.926 0.01468727 14(1) 2(1) 3205.709 3050.586 0.05255423 14(1) 3(1) 3130.868 2967.470 0.22707738 14(1) 4(1) 2834.329 2715.747 0.02472289 14(1) 5(1) 2585.793 2502.896 26.87084615 14(1) 6(1) 1801.929 1732.540 0.05158772 14(1) 7(1) 1642.888 1585.099 0.15816241 14(1) 8(1) 1605.563 1556.504 0.36692256 14(1) 9(1) 1382.391 1316.764 0.54552340 14(1) 10(1) 1314.714 1256.717 0.00467948 14(1) 11(1) 1190.343 1147.020 0.10048692 14(1) 12(1) 991.697 929.726 2.89179748 14(1) 13(1) 437.063 322.536 1.02566290 15(1) 1(1) 3549.393 3386.822 0.01308741 15(1) 2(1) 3109.897 2982.710 0.53880116 15(1) 3(1) 3035.056 2899.835 1.08226458 15(1) 4(1) 2738.517 2646.877 0.02550649 15(1) 5(1) 2489.981 2428.666 25.65039904 15(1) 6(1) 1706.118 1663.283 0.25160506 15(1) 7(1) 1547.076 1516.067 0.67191399 15(1) 8(1) 1509.751 1488.240 1.25776648 15(1) 9(1) 1286.579 1248.497 1.98552743 15(1) 10(1) 1218.902 1188.442 0.13574500 15(1) 11(1) 1094.532 1077.962 0.81509627 15(1) 12(1) 895.885 868.129 16.63640086 15(1) 13(1) 341.251 265.530 19.59662315 15(1) 14(1) 187.506 181.143 1.73924441 16(1) 1(1) 7084.275 6589.407 1.17101505 16(1) 2(1) 6644.779 6334.272 0.00073146 16(1) 3(1) 6569.938 6252.809 0.02480609 16(1) 4(1) 6273.400 5998.530 0.00000308 16(1) 5(1) 6024.863 5770.421 0.02843901 16(1) 6(1) 5241.000 4994.435 1.33381020 16(1) 7(1) 5081.958 4867.607 0.00386789 16(1) 8(1) 5044.634 4837.976 0.11410371 16(1) 9(1) 4821.462 4601.468 0.00335656 16(1) 10(1) 4753.784 4541.625 0.35474305 16(1) 11(1) 4629.414 4426.902 0.00793449 16(1) 12(1) 4430.767 4218.737 0.54357813 16(1) 13(1) 3876.134 3613.732 0.01475341 16(1) 14(1) 3722.389 3532.239 0.01772625 16(1) 15(1) 3626.577 3463.197 0.00946340 17(1) 1(1) 6600.117 6280.659 0.00754114 17(1) 2(1) 6160.621 5770.581 0.32989401 17(1) 3(1) 6085.780 5783.002 0.00502891 17(1) 4(1) 5789.241 5540.659 0.00001762 17(1) 5(1) 5540.704 5314.987 0.02082043 17(1) 6(1) 4756.841 4556.415 0.04685181 17(1) 7(1) 4597.800 4390.402 0.02893819 17(1) 8(1) 4560.475 4373.407 0.32108078 17(1) 9(1) 4337.303 4143.534 0.00143654 17(1) 10(1) 4269.626 4078.333 0.03650748 17(1) 11(1) 4145.255 3975.734 0.07703265 17(1) 12(1) 3946.609 3750.507 0.01025584 17(1) 13(1) 3391.975 3156.475 0.00165165 17(1) 14(1) 3238.230 3074.595 0.00083611 17(1) 15(1) 3142.418 3006.504 0.03408828 17(1) 16(1) 6677.300 6357.060 0.01606296 18(1) 1(1) 5021.887 4807.523 0.01348296 18(1) 2(1) 4582.391 4391.287 0.30947580 18(1) 3(1) 4507.550 4299.111 0.05924907 18(1) 4(1) 4211.011 4067.680 0.00002738 18(1) 5(1) 3962.474 3838.186 0.00554284 18(1) 6(1) 3178.611 3083.660 0.02242270 18(1) 7(1) 3019.570 2916.114 9.58311879 18(1) 8(1) 2982.245 2904.056 0.71462091 18(1) 9(1) 2759.073 2670.925 0.00061057 18(1) 10(1) 2691.396 2603.871 0.00020719 18(1) 11(1) 2567.025 2495.909 0.00945712 18(1) 12(1) 2368.379 2278.758 0.02384392 18(1) 13(1) 1813.745 1685.193 0.00250178 18(1) 14(1) 1660.000 1602.184 0.00264360 18(1) 15(1) 1564.188 1533.368 0.00969905 18(1) 16(1) 5099.070 4884.056 0.04046648 18(1) 17(1) 4614.912 4414.128 0.23497246 19(1) 1(1) 4845.250 4628.154 0.09201147 19(1) 2(1) 4405.754 4224.077 0.19055139 19(1) 3(1) 4330.914 4148.287 0.07424931 19(1) 4(1) 4034.375 3891.157 0.00000004 19(1) 5(1) 3785.838 3661.067 0.00021633 19(1) 6(1) 3001.975 2897.718 0.73297882 19(1) 7(1) 2842.933 2757.286 0.01237866 19(1) 8(1) 2805.609 2725.070 0.00689938 19(1) 9(1) 2582.437 2494.398 0.00038921 19(1) 10(1) 2514.760 2426.106 0.03722365 19(1) 11(1) 2390.389 2315.969 0.00016889 19(1) 12(1) 2191.742 2092.311 0.27451020 19(1) 13(1) 1637.109 1508.570 0.00116419 19(1) 14(1) 1483.364 1425.454 0.11196183 19(1) 15(1) 1387.552 1356.457 0.05933563 19(1) 16(1) 4922.434 4706.748 0.52569154 19(1) 17(1) 4438.276 4250.484 0.16113475 19(1) 18(1) 2860.045 2768.919 3.77394695 20(1) 1(1) 4486.227 4291.424 0.03111542 20(1) 2(1) 4046.731 3885.809 0.01593301 20(1) 3(1) 3971.890 3806.041 0.05656711 20(1) 4(1) 3675.351 3553.963 0.00000157 20(1) 5(1) 3426.814 3325.380 0.01790249 20(1) 6(1) 2642.951 2565.031 0.53171612 20(1) 7(1) 2483.910 2422.574 0.02401941 20(1) 8(1) 2446.585 2390.546 0.02813283 20(1) 9(1) 2223.413 2157.197 0.00217117 20(1) 10(1) 2155.736 2089.302 0.00508829 20(1) 11(1) 2031.365 1979.849 0.10386742 20(1) 12(1) 1832.719 1762.931 0.43086915 20(1) 13(1) 1278.085 1171.175 0.00330053 20(1) 14(1) 1124.340 1088.618 0.02957291 20(1) 15(1) 1028.528 1019.918 0.00725069 20(1) 16(1) 4563.410 4368.892 0.01233344 20(1) 17(1) 4079.252 3910.414 0.00324029 20(1) 18(1) 2501.022 2435.656 0.18481475 20(1) 19(1) 2324.385 2256.923 0.21430056 21(1) 1(1) 4019.128 3756.802 0.04973238 21(1) 2(1) 3579.631 3350.294 1.76335668 21(1) 3(1) 3504.791 3267.283 0.00046356 21(1) 4(1) 3208.252 3018.543 0.00082994 21(1) 5(1) 2959.715 2888.646 0.08851835 21(1) 6(1) 2175.852 2035.874 0.35865013 21(1) 7(1) 2016.811 1888.297 0.00370779 21(1) 8(1) 1979.486 1858.631 0.01582904 21(1) 9(1) 1756.314 1619.678 0.08727039 21(1) 10(1) 1688.637 1558.462 0.03617854 21(1) 11(1) 1564.266 1449.935 0.13107224 21(1) 12(1) 1365.619 1227.815 0.74029450 21(1) 13(1) 810.986 588.669 0.00049579 21(1) 14(1) 657.241 535.218 6.74458374 21(1) 15(1) 561.429 479.241 2.65589175 21(1) 16(1) 4096.311 3832.671 0.07361409 21(1) 17(1) 3612.153 3374.552 0.04151043 21(1) 18(1) 2033.923 1903.724 0.01399316 21(1) 19(1) 1857.286 1725.665 0.27840158 21(1) 20(1) 1498.263 1389.226 2.61728695 22(1) 1(1) 3807.560 3612.572 0.01316104 22(1) 2(1) 3368.064 3203.599 0.04970565 22(1) 3(1) 3293.223 3126.780 0.12654287 22(1) 4(1) 2996.684 2868.846 0.00005887 22(1) 5(1) 2748.148 2652.176 0.01785022 22(1) 6(1) 1964.284 1885.511 1.46773038 22(1) 7(1) 1805.243 1739.259 0.10757815 22(1) 8(1) 1767.918 1711.144 0.08679751 22(1) 9(1) 1544.746 1472.084 0.01926657 22(1) 10(1) 1477.069 1406.151 1.10913371 22(1) 11(1) 1352.698 1291.212 0.04653498 22(1) 12(1) 1154.052 1080.466 3.02505461 22(1) 13(1) 599.418 469.447 0.00027016 22(1) 14(1) 445.673 404.419 0.02580517 22(1) 15(1) 349.862 342.526 0.05602885 22(1) 16(1) 3884.744 3689.264 0.04222274 22(1) 17(1) 3400.585 3225.201 0.32827850 22(1) 18(1) 1822.355 1752.630 0.07645087 22(1) 19(1) 1645.719 1569.158 0.19066694 22(1) 20(1) 1286.695 1250.837 0.31811002 22(1) 21(1) 819.596 695.141 2.31396323 23(1) 1(1) 3569.640 3273.350 0.03112748 23(1) 2(1) 3130.144 2869.006 2.60830683 23(1) 3(1) 3055.304 2787.123 1.88151367 23(1) 4(1) 2758.765 2534.185 0.01718483 23(1) 5(1) 2510.228 2319.287 0.04405707 23(1) 6(1) 1726.365 1550.508 1.38963113 23(1) 7(1) 1567.323 1404.864 1.26849235 23(1) 8(1) 1529.999 1375.193 0.01900620 23(1) 9(1) 1306.827 1136.658 0.06502763 23(1) 10(1) 1239.150 1075.762 0.88478042 23(1) 11(1) 1114.779 966.798 0.01867814 23(1) 12(1) 916.132 733.650 12.04054862 23(1) 13(1) 361.499 150.905 2.56912887 23(1) 14(1) 207.754 65.037 1.96875058 23(1) 15(1) 111.942 -9.047 0.03670307 23(1) 16(1) 3646.824 3350.374 0.05513598 23(1) 17(1) 3162.665 2892.469 1.24944242 23(1) 18(1) 1584.435 1420.858 0.54056774 23(1) 19(1) 1407.799 1245.228 0.17689555 23(1) 20(1) 1048.775 905.034 0.26554626 23(1) 21(1) 581.676 368.741 2.26608670 23(1) 22(1) 370.109 201.930 51.07827958 24(1) 1(1) 3549.374 2154.047 0.00530746 24(1) 2(1) 3109.878 1752.994 0.03058553 24(1) 3(1) 3035.038 1667.254 0.23001500 24(1) 4(1) 2738.499 1413.034 0.35385957 24(1) 5(1) 2489.962 1179.847 0.55126900 24(1) 6(1) 1706.099 431.588 0.02844040 24(1) 7(1) 1547.057 283.796 0.05764485 24(1) 8(1) 1509.733 256.061 0.45136538 24(1) 9(1) 1286.561 5.236 1.31915955 24(1) 10(1) 1218.884 -42.859 0.10127719 24(1) 11(1) 1094.513 -153.960 0.03721074 24(1) 12(1) 895.866 -372.875 2.03118611 24(1) 13(1) 341.233 -1038.456 5.94256113 24(1) 14(1) 187.488 -1053.352 1.02917182 24(1) 15(1) 91.676 -1139.410 86.89155780 24(1) 16(1) 3626.558 2229.879 0.00518613 24(1) 17(1) 3142.400 1776.474 0.09701357 24(1) 18(1) 1564.169 301.160 0.00831062 24(1) 19(1) 1387.533 125.324 0.05713052 24(1) 20(1) 1028.509 -213.502 0.09988697 24(1) 21(1) 561.410 -763.721 5.06294153 24(1) 22(1) 349.843 -887.113 69.53443543 24(1) 23(1) 111.923 -1353.380 19.26324890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000303 RMS 0.000000091 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00015 0.00066 0.00259 0.00425 0.00823 Eigenvalues --- 0.01175 0.01538 0.02472 0.04767 0.04984 Eigenvalues --- 0.09728 0.10704 0.12788 0.15730 0.17441 Eigenvalues --- 0.17760 0.24331 0.26873 0.31609 0.33200 Eigenvalues --- 0.33289 0.35849 0.44856 0.44892 Angle between quadratic step and forces= 71.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.51D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57121 -0.00000 0.00000 -0.00000 -0.00000 2.57121 R2 2.53375 0.00000 0.00000 0.00000 0.00000 2.53375 R3 3.94694 -0.00000 0.00000 -0.00000 -0.00000 3.94693 R4 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R5 1.91092 -0.00000 0.00000 -0.00000 -0.00000 1.91092 R6 2.76997 0.00000 0.00000 -0.00000 -0.00000 2.76997 R7 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 R8 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R9 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 A1 1.62704 -0.00000 0.00000 -0.00000 -0.00000 1.62704 A2 1.98605 -0.00000 0.00000 -0.00001 -0.00001 1.98605 A3 1.98605 -0.00000 0.00000 -0.00001 -0.00001 1.98605 A4 1.73174 0.00000 0.00000 0.00001 0.00001 1.73174 A5 1.87365 0.00000 0.00000 0.00000 0.00000 1.87365 A6 1.94280 -0.00000 0.00000 0.00000 0.00000 1.94280 A7 1.94280 -0.00000 0.00000 0.00000 0.00000 1.94280 A8 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A9 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A10 1.90422 0.00000 0.00000 0.00000 0.00000 1.90422 A11 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878 A12 1.88878 0.00000 0.00000 0.00000 0.00000 1.88878 A13 1.87345 -0.00000 0.00000 -0.00000 -0.00000 1.87345 A14 2.92974 0.00000 0.00000 0.00001 0.00001 2.92975 A15 3.03077 0.00000 0.00000 0.00001 0.00001 3.03077 D1 1.11453 -0.00000 0.00000 -0.00001 -0.00001 1.11452 D2 -1.11453 -0.00000 0.00000 0.00001 0.00001 -1.11452 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02089 0.00000 0.00000 0.00000 0.00000 -1.02089 D6 1.02089 -0.00000 0.00000 -0.00000 -0.00000 1.02089 D7 -1.04482 -0.00000 0.00000 -0.00000 -0.00000 -1.04482 D8 1.07588 -0.00000 0.00000 -0.00000 -0.00000 1.07587 D9 3.11766 -0.00000 0.00000 -0.00000 -0.00000 3.11766 D10 1.04482 0.00000 0.00000 0.00000 0.00000 1.04482 D11 -3.11766 0.00000 0.00000 0.00000 0.00000 -3.11766 D12 -1.07588 0.00000 0.00000 0.00000 0.00000 -1.07587 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.756909D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3606 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3408 -DE/DX = 0.0 ! ! R3 R(2,4) 2.0886 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0112 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0112 -DE/DX = 0.0 ! ! R6 R(4,7) 1.4658 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0946 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0893 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.2223 -DE/DX = 0.0 ! ! A2 A(2,4,5) 113.792 -DE/DX = 0.0 ! ! A3 A(2,4,6) 113.792 -DE/DX = 0.0 ! ! A4 A(2,4,7) 99.2217 -DE/DX = 0.0 ! ! A5 A(5,4,6) 107.3522 -DE/DX = 0.0 ! ! A6 A(5,4,7) 111.3144 -DE/DX = 0.0 ! ! A7 A(6,4,7) 111.3144 -DE/DX = 0.0 ! ! A8 A(4,7,8) 114.6121 -DE/DX = 0.0 ! ! A9 A(4,7,9) 109.1039 -DE/DX = 0.0 ! ! A10 A(4,7,10) 109.1039 -DE/DX = 0.0 ! ! A11 A(8,7,9) 108.2192 -DE/DX = 0.0 ! ! A12 A(8,7,10) 108.2192 -DE/DX = 0.0 ! ! A13 A(9,7,10) 107.3406 -DE/DX = 0.0 ! ! A14 L(1,2,4,9,-1) 167.8623 -DE/DX = 0.0 ! ! A15 L(1,2,4,9,-2) 173.6504 -DE/DX = 0.0 ! ! D1 D(3,1,4,5) 63.8573 -DE/DX = 0.0 ! ! D2 D(3,1,4,6) -63.8573 -DE/DX = 0.0 ! ! D3 D(3,1,4,7) 180.0 -DE/DX = 0.0 ! ! D4 D(2,4,7,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,4,7,9) -58.4929 -DE/DX = 0.0 ! ! D6 D(2,4,7,10) 58.4929 -DE/DX = 0.0 ! ! D7 D(5,4,7,8) -59.864 -DE/DX = 0.0 ! ! D8 D(5,4,7,9) 61.643 -DE/DX = 0.0 ! ! D9 D(5,4,7,10) 178.6289 -DE/DX = 0.0 ! ! D10 D(6,4,7,8) 59.864 -DE/DX = 0.0 ! ! D11 D(6,4,7,9) -178.6289 -DE/DX = 0.0 ! ! D12 D(6,4,7,10) -61.643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119571D+01 0.303919D+01 0.101376D+02 x -0.199210D-02 -0.506341D-02 -0.168897D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119571D+01 0.303918D+01 0.101376D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.537861D+02 0.797028D+01 0.886813D+01 aniso 0.131052D+02 0.194198D+01 0.216075D+01 xx 0.526799D+02 0.780636D+01 0.868575D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.483299D+02 0.716175D+01 0.796852D+01 zx -0.449651D+01 -0.666314D+00 -0.741375D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.603485D+02 0.894273D+01 0.995013D+01 ---------------------------------------------------------------------- Dipole orientation: 16 0.00047210 -0.00000000 -0.00134004 1 0.00862875 -0.00000000 2.56985470 1 2.52975253 -0.00000000 -0.15179065 7 -0.87920587 0.00000000 6.41563997 1 -0.24502111 1.53958924 7.35323191 1 -0.24502111 -1.53958924 7.35323191 6 -3.64315599 0.00000000 6.23311378 1 -4.62670636 0.00000000 8.05288224 1 -4.24842941 1.65840289 5.17437681 1 -4.24842941 -1.65840289 5.17437681 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119571D+01 0.303919D+01 0.101376D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119571D+01 0.303919D+01 0.101376D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.537861D+02 0.797028D+01 0.886813D+01 aniso 0.131052D+02 0.194198D+01 0.216075D+01 xx 0.526650D+02 0.780414D+01 0.868328D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.483299D+02 0.716175D+01 0.796852D+01 zx -0.448371D+01 -0.664417D+00 -0.739264D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.603635D+02 0.894495D+01 0.995260D+01 ---------------------------------------------------------------------- 1\1\GINC-N004\Freq\RB3LYP\Gen\C1H7N1S1\MGRANERI\15-Sep-2021\0\\#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\Methylami ne-Hydrogen Sulfide Complex, Conformer 1: B3LYP-D3 Def2-QZVPPD\\0,1\S, 0.0002510044,0.,-0.0007087015\H,0.0023004677,0.,1.35991426\H,1.3388193 53,0.,-0.0780937318\N,-0.4709113003,0.,3.3942306187\H,-0.1361422511,0. 8147155383,3.8909413365\H,-0.1361422511,-0.8147155383,3.8909413365\C,- 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 6 days 18 hours 2 minutes 23.9 seconds. Elapsed time: 0 days 13 hours 49 minutes 58.6 seconds. File lengths (MBytes): RWF= 191 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 15 04:49:14 2021.