Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------- Propanethione ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24519 -0.00003 -1.6413 C 0.21874 0.00006 -0.13423 C 1.57437 -0.00003 0.52471 H -0.75973 -0.00007 -2.06489 H 0.79319 -0.87938 -2.0085 H 0.79317 0.87928 -2.0086 S -1.17834 0.00002 0.7231 H 2.14986 -0.87948 0.20257 H 2.1501 0.87918 0.20235 H 1.49693 0.00011 1.6125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245189 -0.000032 -1.641297 2 6 0 0.218745 0.000063 -0.134234 3 6 0 1.574375 -0.000027 0.524707 4 1 0 -0.759732 -0.000070 -2.064892 5 1 0 0.793188 -0.879380 -2.008502 6 1 0 0.793168 0.879284 -2.008604 7 16 0 -1.178336 0.000021 0.723095 8 1 0 2.149862 -0.879481 0.202567 9 1 0 2.150105 0.879184 0.202349 10 1 0 1.496931 0.000105 1.612504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507294 0.000000 3 C 2.541319 1.507294 0.000000 4 H 1.090551 2.164453 3.486270 0.000000 5 H 1.099271 2.148554 2.792966 1.785477 0.000000 6 H 1.099269 2.148547 2.793051 1.785478 1.758664 7 S 2.759850 1.639161 2.759850 2.819238 3.481649 8 H 2.793034 2.148545 1.099271 3.792159 2.594106 9 H 2.792983 2.148556 1.099269 3.792179 3.133948 10 H 3.486270 2.164453 1.090551 4.314600 3.792154 6 7 8 9 10 6 H 0.000000 7 S 3.481683 0.000000 8 H 3.134190 3.481576 0.000000 9 H 2.594146 3.481755 1.758664 0.000000 10 H 3.792185 2.819238 1.785472 1.785483 0.000000 Stoichiometry C3H6S Framework group C1[X(C3H6S)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067425 -1.270659 0.000010 2 6 0 0.256648 0.000000 -0.000069 3 6 0 1.067425 1.270660 0.000006 4 1 0 0.432469 -2.157300 0.000060 5 1 0 1.726570 -1.297015 0.879345 6 1 0 1.726571 -1.297112 -0.879320 7 16 0 -1.382513 0.000000 0.000007 8 1 0 1.726427 1.297092 0.879446 9 1 0 1.726713 1.297034 -0.879218 10 1 0 0.432469 2.157300 -0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7089586 4.8611930 3.2446526 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.017141440911 -2.401198348354 0.000018542137 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.017141440911 -2.401198348354 0.000018542137 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.017141440911 -2.401198348354 0.000018542137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.017141440911 -2.401198348354 0.000018542137 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.484994363116 0.000000000000 -0.000129626976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.484994363116 0.000000000000 -0.000129626976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.484994363116 0.000000000000 -0.000129626976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.484994363116 0.000000000000 -0.000129626976 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.017141229174 2.401198570110 0.000011822022 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.017141229174 2.401198570110 0.000011822022 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.017141229174 2.401198570110 0.000011822022 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.017141229174 2.401198570110 0.000011822022 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.817247654998 -4.076706196919 0.000112916886 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.817247654998 -4.076706196919 0.000112916886 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.262743729265 -2.451002427543 1.661720719526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.262743729265 -2.451002427543 1.661720719526 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.262745729865 -2.451185583123 -1.661673526550 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.262745729865 -2.451185583123 -1.661673526550 0.1612777588D+00 0.1000000000D+01 Atom S7 Shell 19 S 6 bf 52 - 52 -2.612571017269 0.000000000000 0.000013610395 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S7 Shell 20 SP 6 bf 53 - 56 -2.612571017269 0.000000000000 0.000013610395 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S7 Shell 21 SP 3 bf 57 - 60 -2.612571017269 0.000000000000 0.000013610395 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S7 Shell 22 SP 1 bf 61 - 64 -2.612571017269 0.000000000000 0.000013610395 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S7 Shell 23 D 1 bf 65 - 70 -2.612571017269 0.000000000000 0.000013610395 0.6500000000D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 3.262474944732 2.451148295594 1.661912517556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 3.262474944732 2.451148295594 1.661912517556 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 3.263014285520 2.451039000663 -1.661481514121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 3.263014285520 2.451039000663 -1.661481514121 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 28 S 3 bf 75 - 75 0.817247732729 4.076706457407 -0.000213302718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 29 S 1 bf 76 - 76 0.817247732729 4.076706457407 -0.000213302718 0.1612777588D+00 0.1000000000D+01 There are 76 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (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) 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. Keep R1 integrals in memory in canonical form, NReq= 5054912. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -516.110188645 A.U. after 14 cycles Convg = 0.3400D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4713824. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 47.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.85442 -10.26646 -10.20000 -10.19999 -7.91688 Alpha occ. eigenvalues -- -5.88039 -5.87999 -5.87136 -0.83265 -0.71222 Alpha occ. eigenvalues -- -0.70434 -0.52785 -0.45476 -0.44517 -0.44245 Alpha occ. eigenvalues -- -0.40569 -0.37646 -0.35524 -0.28328 -0.21594 Alpha virt. eigenvalues -- -0.07054 0.08155 0.09629 0.14436 0.14991 Alpha virt. eigenvalues -- 0.15591 0.16854 0.17347 0.22167 0.23281 Alpha virt. eigenvalues -- 0.31501 0.36975 0.43324 0.43536 0.50026 Alpha virt. eigenvalues -- 0.50256 0.55581 0.58496 0.60943 0.66094 Alpha virt. eigenvalues -- 0.69824 0.71367 0.76344 0.78792 0.80751 Alpha virt. eigenvalues -- 0.81498 0.87242 0.88788 0.90681 0.91311 Alpha virt. eigenvalues -- 0.92973 0.94591 0.96359 1.08753 1.09355 Alpha virt. eigenvalues -- 1.24947 1.41852 1.45702 1.56427 1.77545 Alpha virt. eigenvalues -- 1.81752 1.97582 2.00469 2.03382 2.11552 Alpha virt. eigenvalues -- 2.12277 2.20132 2.22783 2.36911 2.47102 Alpha virt. eigenvalues -- 2.58945 2.64945 3.94748 4.10236 4.25725 Alpha virt. eigenvalues -- 4.39135 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.85442 -10.26646 -10.20000 -10.19999 -7.91688 1 1 C 1S 0.00000 0.00179 0.70240 0.70178 -0.00003 2 2S 0.00001 -0.00002 0.03577 0.03522 -0.00026 3 2PX 0.00001 0.00018 0.00013 0.00001 0.00011 4 2PY 0.00000 -0.00018 0.00024 0.00007 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00018 0.00304 -0.01365 -0.01117 -0.00075 7 3PX 0.00017 -0.00106 0.00022 0.00038 -0.00173 8 3PY 0.00003 0.00098 -0.00143 -0.00028 -0.00050 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 -0.00023 -0.00647 -0.00655 0.00032 11 4YY 0.00001 -0.00040 -0.00646 -0.00653 -0.00009 12 4ZZ -0.00001 -0.00006 -0.00637 -0.00657 -0.00015 13 4XY 0.00003 0.00021 0.00007 0.00003 -0.00015 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00003 0.99297 0.00000 -0.00282 -0.00021 17 2S 0.00016 0.04867 0.00000 -0.00031 0.00002 18 2PX 0.00000 -0.00014 0.00000 -0.00013 0.00035 19 2PY 0.00000 0.00000 0.00028 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00003 -0.01459 0.00000 0.00516 -0.00039 22 3PX -0.00037 0.00015 0.00000 0.00120 0.00386 23 3PY 0.00000 0.00000 -0.00390 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00016 -0.00880 0.00000 -0.00026 -0.00073 26 4YY 0.00007 -0.00896 0.00000 -0.00047 -0.00025 27 4ZZ 0.00000 -0.00916 0.00000 -0.00015 0.00008 28 4XY 0.00000 0.00000 0.00018 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00179 -0.70189 0.70229 -0.00003 32 2S 0.00001 -0.00002 -0.03575 0.03525 -0.00026 33 2PX 0.00001 0.00018 -0.00013 0.00001 0.00011 34 2PY 0.00000 0.00018 0.00024 -0.00007 0.00005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00018 0.00304 0.01364 -0.01118 -0.00075 37 3PX 0.00017 -0.00106 -0.00022 0.00038 -0.00173 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0.00000 -0.00015 66 67 68 69 70 66 5YY 0.00317 67 5ZZ 0.00089 0.00251 68 5XY 0.00000 0.00000 0.00213 69 5XZ 0.00000 0.00000 0.00000 0.00456 70 5YZ 0.00000 0.00000 0.00000 0.00000 0.00001 71 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 73 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 75 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00011 0.00002 -0.00006 0.00000 0.00000 71 72 73 74 75 71 8 H 1S 0.20950 72 2S 0.10340 0.13489 73 9 H 1S -0.00035 -0.00605 0.20950 74 2S -0.00605 -0.01663 0.10340 0.13490 75 10 H 1S -0.00040 -0.00601 -0.00040 -0.00601 0.20988 76 2S -0.00506 -0.01314 -0.00506 -0.01314 0.09355 76 76 2S 0.10989 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.68108 3 2PX 0.71990 4 2PY 0.70450 5 2PZ 0.71359 6 3S 0.63848 7 3PX 0.33365 8 3PY 0.30786 9 3PZ 0.35369 10 4XX -0.00082 11 4YY 0.00239 12 4ZZ 0.00462 13 4XY 0.00955 14 4XZ 0.01097 15 4YZ 0.00132 16 2 C 1S 1.99212 17 2S 0.73681 18 2PX 0.74539 19 2PY 0.74443 20 2PZ 0.43885 21 3S 0.57134 22 3PX 0.15524 23 3PY 0.21828 24 3PZ 0.36408 25 4XX 0.00679 26 4YY -0.00100 27 4ZZ -0.02289 28 4XY 0.01950 29 4XZ 0.00849 30 4YZ 0.00387 31 3 C 1S 1.99189 32 2S 0.68108 33 2PX 0.71990 34 2PY 0.70450 35 2PZ 0.71359 36 3S 0.63848 37 3PX 0.33365 38 3PY 0.30786 39 3PZ 0.35369 40 4XX -0.00082 41 4YY 0.00239 42 4ZZ 0.00462 43 4XY 0.00955 44 4XZ 0.01097 45 4YZ 0.00132 46 4 H 1S 0.52249 47 2S 0.28836 48 5 H 1S 0.51945 49 2S 0.30978 50 6 H 1S 0.51945 51 2S 0.30978 52 7 S 1S 1.99864 53 2S 1.98838 54 2PX 1.98769 55 2PY 1.99189 56 2PZ 1.98833 57 3S 1.42182 58 3PX 0.87511 59 3PY 1.25407 60 3PZ 0.83822 61 4S 0.55084 62 4PX 0.13663 63 4PY 0.67478 64 4PZ 0.42894 65 5XX 0.01847 66 5YY -0.02666 67 5ZZ -0.01257 68 5XY 0.00770 69 5XZ 0.01248 70 5YZ 0.00004 71 8 H 1S 0.51945 72 2S 0.30978 73 9 H 1S 0.51945 74 2S 0.30979 75 10 H 1S 0.52249 76 2S 0.28836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202265 0.350539 -0.084771 0.372314 0.358679 0.358671 2 C 0.350539 4.959519 0.350539 -0.027991 -0.030178 -0.030173 3 C -0.084771 0.350539 5.202265 0.004763 -0.000870 -0.000871 4 H 0.372314 -0.027991 0.004763 0.506866 -0.024615 -0.024615 5 H 0.358679 -0.030178 -0.000870 -0.024615 0.551187 -0.029084 6 H 0.358671 -0.030173 -0.000871 -0.024615 -0.029084 0.551191 7 S -0.088077 0.497371 -0.088077 0.004433 0.002037 0.002039 8 H -0.000870 -0.030176 0.358679 -0.000078 0.002497 -0.000341 9 H -0.000870 -0.030175 0.358671 -0.000078 -0.000342 0.002498 10 H 0.004763 -0.027991 0.372314 -0.000149 -0.000078 -0.000078 7 8 9 10 1 C -0.088077 -0.000870 -0.000870 0.004763 2 C 0.497371 -0.030176 -0.030175 -0.027991 3 C -0.088077 0.358679 0.358671 0.372314 4 H 0.004433 -0.000078 -0.000078 -0.000149 5 H 0.002037 0.002497 -0.000342 -0.000078 6 H 0.002039 -0.000341 0.002498 -0.000078 7 S 15.796551 0.002036 0.002040 0.004433 8 H 0.002036 0.551181 -0.029084 -0.024614 9 H 0.002040 -0.029084 0.551198 -0.024616 10 H 0.004433 -0.024614 -0.024616 0.506866 Mulliken atomic charges: 1 1 C -0.472643 2 C 0.018716 3 C -0.472643 4 H 0.189149 5 H 0.170765 6 H 0.170764 7 S -0.134786 8 H 0.170770 9 H 0.170759 10 H 0.189149 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058035 2 C 0.018716 3 C 0.058035 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.134786 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.059353 2 C 0.465972 3 C -0.059353 4 H 0.019328 5 H 0.003695 6 H 0.003693 7 S -0.400697 8 H 0.003698 9 H 0.003690 10 H 0.019328 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032638 2 C 0.465972 3 C -0.032638 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.400697 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0534 Y= 0.0000 Z= 0.0001 Tot= 3.0534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1707 YY= -32.0825 ZZ= -32.1407 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7060 YY= 0.3821 ZZ= 0.3240 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1389 YYY= 0.0000 ZZZ= 0.0006 XYY= 3.4915 XXY= 0.0000 XXZ= 0.0002 XZZ= 1.9671 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9820 YYYY= -201.2442 ZZZZ= -49.1297 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0005 ZZZY= 0.0006 XXYY= -91.1408 XXZZ= -56.0553 YYZZ= -43.4417 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.521176184033D+02 E-N=-1.522913363041D+03 KE= 5.135748940915D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.85442 120.97888 2 (A)--O -10.26646 15.88709 3 (A)--O -10.20000 15.88221 4 (A)--O -10.19999 15.88042 5 (A)--O -7.91688 18.50074 6 (A)--O -5.88039 17.49696 7 (A)--O -5.87999 17.51874 8 (A)--O -5.87136 17.52236 9 (A)--O -0.83265 1.58776 10 (A)--O -0.71222 1.36440 11 (A)--O -0.70434 1.95007 12 (A)--O -0.52785 1.62932 13 (A)--O -0.45476 0.90918 14 (A)--O -0.44517 1.25335 15 (A)--O -0.44245 1.12296 16 (A)--O -0.40569 1.02072 17 (A)--O -0.37646 1.22660 18 (A)--O -0.35524 1.72224 19 (A)--O -0.28328 1.49746 20 (A)--O -0.21594 1.83599 21 (A)--V -0.07054 1.55523 22 (A)--V 0.08155 0.92140 23 (A)--V 0.09629 1.38863 24 (A)--V 0.14436 1.14550 25 (A)--V 0.14991 0.94985 26 (A)--V 0.15591 1.20101 27 (A)--V 0.16854 0.93438 28 (A)--V 0.17347 1.05969 29 (A)--V 0.22167 1.38876 30 (A)--V 0.23281 1.24576 31 (A)--V 0.31501 1.88834 32 (A)--V 0.36975 2.14032 33 (A)--V 0.43324 2.43350 34 (A)--V 0.43536 2.84543 35 (A)--V 0.50026 2.07939 36 (A)--V 0.50256 1.72473 37 (A)--V 0.55581 1.69128 38 (A)--V 0.58496 2.05941 39 (A)--V 0.60943 2.03615 40 (A)--V 0.66094 2.07647 41 (A)--V 0.69824 2.71172 42 (A)--V 0.71367 2.36914 43 (A)--V 0.76344 2.16501 44 (A)--V 0.78792 2.47373 45 (A)--V 0.80751 2.26025 46 (A)--V 0.81498 2.29715 47 (A)--V 0.87242 2.35704 48 (A)--V 0.88788 2.50083 49 (A)--V 0.90681 2.29507 50 (A)--V 0.91311 2.53740 51 (A)--V 0.92973 2.49369 52 (A)--V 0.94591 2.18898 53 (A)--V 0.96359 2.74183 54 (A)--V 1.08753 2.41891 55 (A)--V 1.09355 2.84821 56 (A)--V 1.24947 2.31398 57 (A)--V 1.41852 2.61196 58 (A)--V 1.45702 2.53930 59 (A)--V 1.56427 2.80414 60 (A)--V 1.77545 3.09420 61 (A)--V 1.81752 3.27598 62 (A)--V 1.97582 3.36148 63 (A)--V 2.00469 3.44065 64 (A)--V 2.03382 3.29608 65 (A)--V 2.11552 3.64238 66 (A)--V 2.12277 3.39378 67 (A)--V 2.20132 3.58014 68 (A)--V 2.22783 3.61749 69 (A)--V 2.36911 3.72797 70 (A)--V 2.47102 4.17200 71 (A)--V 2.58945 4.27689 72 (A)--V 2.64945 4.36878 73 (A)--V 3.94748 12.54899 74 (A)--V 4.10236 10.58094 75 (A)--V 4.25725 10.32167 76 (A)--V 4.39135 10.15991 Total kinetic energy from orbitals= 5.135748940915D+02 Exact polarizability: 68.178 0.000 43.062 -0.001 0.000 32.436 Approx polarizability: 118.970 0.000 54.218 -0.003 0.000 47.418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164289 0.000004843 -0.000106332 2 6 -0.000365163 -0.000017088 0.000224127 3 6 0.000169190 0.000004779 -0.000098438 4 1 -0.000039349 0.000000513 -0.000014488 5 1 -0.000045812 -0.000000801 0.000013661 6 1 -0.000045501 0.000001579 0.000011191 7 16 0.000230738 0.000004771 -0.000141603 8 1 -0.000032873 -0.000000756 0.000034632 9 1 -0.000030610 0.000001643 0.000035571 10 1 -0.000004910 0.000000517 0.000041679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365163 RMS 0.000107445 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000164( 1) 0.000005( 11) -0.000106( 21) 2 C -0.000365( 2) -0.000017( 12) 0.000224( 22) 3 C 0.000169( 3) 0.000005( 13) -0.000098( 23) 4 H -0.000039( 4) 0.000001( 14) -0.000014( 24) 5 H -0.000046( 5) -0.000001( 15) 0.000014( 25) 6 H -0.000046( 6) 0.000002( 16) 0.000011( 26) 7 S 0.000231( 7) 0.000005( 17) -0.000142( 27) 8 H -0.000033( 8) -0.000001( 18) 0.000035( 28) 9 H -0.000031( 9) 0.000002( 19) 0.000036( 29) 10 H -0.000005( 10) 0.000001( 20) 0.000042( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000365163 RMS 0.000107445 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184033 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.108040244 A.U. after 10 cycles Convg = 0.9756D-09 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85367 -10.26563 -10.20215 -10.20214 -7.91599 Alpha occ. eigenvalues -- -5.87947 -5.87920 -5.87040 -0.83308 -0.71419 Alpha occ. eigenvalues -- -0.70454 -0.52885 -0.45689 -0.44625 -0.44410 Alpha occ. eigenvalues -- -0.40833 -0.37793 -0.35482 -0.28258 -0.21443 Alpha virt. eigenvalues -- -0.07008 0.07888 0.09637 0.14043 0.14598 Alpha virt. eigenvalues -- 0.15565 0.16464 0.17268 0.22049 0.23173 Alpha virt. eigenvalues -- 0.31694 0.37207 0.43550 0.43765 0.49793 Alpha virt. eigenvalues -- 0.50119 0.55408 0.58465 0.60704 0.66068 Alpha virt. eigenvalues -- 0.69740 0.71300 0.76095 0.78602 0.80833 Alpha virt. eigenvalues -- 0.81550 0.87061 0.88467 0.90582 0.91195 Alpha virt. eigenvalues -- 0.92699 0.94565 0.96070 1.08786 1.09454 Alpha virt. eigenvalues -- 1.24857 1.41742 1.45466 1.56365 1.77419 Alpha virt. eigenvalues -- 1.81625 1.97448 2.00366 2.03261 2.11431 Alpha virt. eigenvalues -- 2.12205 2.19917 2.22578 2.36753 2.46998 Alpha virt. eigenvalues -- 2.58868 2.64854 3.94849 4.10164 4.25509 Alpha virt. eigenvalues -- 4.39062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208728 0.348047 -0.087213 0.372397 0.357155 0.357146 2 C 0.348047 4.966048 0.348047 -0.027282 -0.030580 -0.030575 3 C -0.087213 0.348047 5.208728 0.004782 -0.000668 -0.000669 4 H 0.372397 -0.027282 0.004782 0.502448 -0.024594 -0.024593 5 H 0.357155 -0.030580 -0.000668 -0.024594 0.560642 -0.030341 6 H 0.357146 -0.030575 -0.000669 -0.024593 -0.030341 0.560646 7 S -0.088375 0.500820 -0.088375 0.004820 0.001991 0.001992 8 H -0.000669 -0.030577 0.357156 -0.000082 0.002625 -0.000385 9 H -0.000669 -0.030577 0.357145 -0.000082 -0.000386 0.002625 10 H 0.004782 -0.027282 0.372397 -0.000147 -0.000082 -0.000082 7 8 9 10 1 C -0.088375 -0.000669 -0.000669 0.004782 2 C 0.500820 -0.030577 -0.030577 -0.027282 3 C -0.088375 0.357156 0.357145 0.372397 4 H 0.004820 -0.000082 -0.000082 -0.000147 5 H 0.001991 0.002625 -0.000386 -0.000082 6 H 0.001992 -0.000385 0.002625 -0.000082 7 S 15.771192 0.001990 0.001993 0.004819 8 H 0.001990 0.560633 -0.030341 -0.024593 9 H 0.001993 -0.030341 0.560654 -0.024594 10 H 0.004819 -0.024593 -0.024594 0.502448 Mulliken atomic charges: 1 1 C -0.471329 2 C 0.013911 3 C -0.471329 4 H 0.192333 5 H 0.164238 6 H 0.164236 7 S -0.112866 8 H 0.164244 9 H 0.164230 10 H 0.192333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049478 2 C 0.013911 3 C 0.049478 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.112866 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.050970 2 C 0.450911 3 C -0.050970 4 H 0.021279 5 H -0.003814 6 H -0.003816 7 S -0.376270 8 H -0.003810 9 H -0.003820 10 H 0.021279 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037321 2 C 0.450911 3 C -0.037321 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.376270 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.3404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7259 Y= 0.0000 Z= 0.0001 Tot= 2.7259 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1802 YY= -32.1263 ZZ= -32.1709 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6877 YY= 0.3662 ZZ= 0.3216 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5313 YYY= 0.0000 ZZZ= 0.0006 XYY= 2.9906 XXY= 0.0000 XXZ= 0.0002 XZZ= 1.5995 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9242 YYYY= -201.3269 ZZZZ= -49.2317 XXXY= 0.0000 XXXZ= -0.0010 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.0005 ZZZY= 0.0006 XXYY= -91.6811 XXZZ= -56.2194 YYZZ= -43.5875 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.521176184033D+02 E-N=-1.522891675146D+03 KE= 5.135759314037D+02 Exact polarizability: 68.194 0.000 43.004 -0.001 0.000 32.529 Approx polarizability: 119.327 0.000 54.116 -0.003 0.000 47.552 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518095 -0.000124670 -0.000004791 2 6 -0.002403742 0.000000036 0.000016934 3 6 0.000518143 0.000124561 -0.000004586 4 1 -0.000065311 0.000016196 -0.000000512 5 1 -0.000029842 -0.000097350 0.000202510 6 1 -0.000028276 -0.000099303 -0.000203269 7 16 0.001614384 -0.000000008 -0.000004795 8 1 -0.000029835 0.000097381 0.000202416 9 1 -0.000028282 0.000099326 -0.000203382 10 1 -0.000065335 -0.000016169 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403742 RMS 0.000552820 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184033 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.112580521 A.U. after 10 cycles Convg = 0.1010D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 47.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85522 -10.26729 -10.19788 -10.19787 -7.91781 Alpha occ. eigenvalues -- -5.88134 -5.88081 -5.87237 -0.83228 -0.71028 Alpha occ. eigenvalues -- -0.70415 -0.52687 -0.45266 -0.44415 -0.44083 Alpha occ. eigenvalues -- -0.40307 -0.37500 -0.35561 -0.28400 -0.21747 Alpha virt. eigenvalues -- -0.07101 0.08333 0.09693 0.14822 0.15384 Alpha virt. eigenvalues -- 0.15619 0.17244 0.17425 0.22289 0.23388 Alpha virt. eigenvalues -- 0.31304 0.36742 0.43098 0.43311 0.50260 Alpha virt. eigenvalues -- 0.50392 0.55751 0.58525 0.61183 0.66120 Alpha virt. eigenvalues -- 0.69909 0.71431 0.76592 0.78975 0.80662 Alpha virt. eigenvalues -- 0.81442 0.87417 0.89112 0.90785 0.91412 Alpha virt. eigenvalues -- 0.93256 0.94623 0.96651 1.08719 1.09254 Alpha virt. eigenvalues -- 1.25039 1.41961 1.45938 1.56487 1.77670 Alpha virt. eigenvalues -- 1.81877 1.97714 2.00570 2.03501 2.11671 Alpha virt. eigenvalues -- 2.12347 2.20345 2.22986 2.37067 2.47207 Alpha virt. eigenvalues -- 2.59020 2.65034 3.94643 4.10306 4.25940 Alpha virt. eigenvalues -- 4.39209 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196327 0.352880 -0.082434 0.372181 0.360064 0.360056 2 C 0.352880 4.953488 0.352880 -0.028687 -0.029772 -0.029768 3 C -0.082434 0.352880 5.196327 0.004746 -0.001064 -0.001065 4 H 0.372181 -0.028687 0.004746 0.511305 -0.024633 -0.024632 5 H 0.360064 -0.029772 -0.001064 -0.024633 0.541906 -0.027854 6 H 0.360056 -0.029768 -0.001065 -0.024632 -0.027854 0.541909 7 S -0.087772 0.493712 -0.087772 0.004042 0.002084 0.002085 8 H -0.001065 -0.029770 0.360064 -0.000074 0.002375 -0.000300 9 H -0.001065 -0.029770 0.360057 -0.000074 -0.000301 0.002375 10 H 0.004746 -0.028687 0.372181 -0.000150 -0.000074 -0.000074 7 8 9 10 1 C -0.087772 -0.001065 -0.001065 0.004746 2 C 0.493712 -0.029770 -0.029770 -0.028687 3 C -0.087772 0.360064 0.360057 0.372181 4 H 0.004042 -0.000074 -0.000074 -0.000150 5 H 0.002084 0.002375 -0.000301 -0.000074 6 H 0.002085 -0.000300 0.002375 -0.000074 7 S 15.822089 0.002083 0.002086 0.004042 8 H 0.002083 0.541900 -0.027854 -0.024632 9 H 0.002086 -0.027854 0.541915 -0.024633 10 H 0.004042 -0.024632 -0.024633 0.511305 Mulliken atomic charges: 1 1 C -0.473919 2 C 0.023496 3 C -0.473919 4 H 0.185976 5 H 0.177268 6 H 0.177267 7 S -0.156679 8 H 0.177272 9 H 0.177263 10 H 0.185976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066591 2 C 0.023496 3 C 0.066591 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.156679 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.067867 2 C 0.481285 3 C -0.067867 4 H 0.017418 5 H 0.011212 6 H 0.011210 7 S -0.425232 8 H 0.011214 9 H 0.011208 10 H 0.017418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028026 2 C 0.481285 3 C -0.028026 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.425232 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3809 Y= 0.0000 Z= 0.0001 Tot= 3.3809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1643 YY= -32.0389 ZZ= -32.1117 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7260 YY= 0.3994 ZZ= 0.3266 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7472 YYY= 0.0000 ZZZ= 0.0006 XYY= 3.9917 XXY= 0.0000 XXZ= 0.0002 XZZ= 2.3340 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.0737 YYYY= -201.1647 ZZZZ= -49.0328 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 0.0005 ZZZY= 0.0007 XXYY= -90.6065 XXZZ= -55.8983 YYZZ= -43.2979 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.521176184033D+02 E-N=-1.522934329858D+03 KE= 5.135736781777D+02 Exact polarizability: 68.166 0.000 43.126 -0.001 0.000 32.344 Approx polarizability: 118.610 0.000 54.333 -0.003 0.000 47.287 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153948 0.000126277 -0.000004904 2 6 0.001597790 0.000000036 0.000017259 3 6 -0.000153901 -0.000126386 -0.000004979 4 1 0.000008179 -0.000082620 -0.000000512 5 1 -0.000039011 0.000070855 -0.000191173 6 1 -0.000037464 0.000068921 0.000190381 7 16 -0.001153324 -0.000000008 -0.000004758 8 1 -0.000038903 -0.000070871 -0.000191170 9 1 -0.000037572 -0.000068850 0.000190366 10 1 0.000008154 0.000082647 -0.000000510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597790 RMS 0.000371821 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184049 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.110265535 A.U. after 9 cycles Convg = 0.2106D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.07D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85443 -10.26646 -10.20311 -10.19690 -7.91689 Alpha occ. eigenvalues -- -5.88039 -5.88000 -5.87137 -0.83269 -0.71261 Alpha occ. eigenvalues -- -0.70396 -0.52788 -0.45494 -0.44609 -0.44166 Alpha occ. eigenvalues -- -0.40553 -0.37637 -0.35519 -0.28327 -0.21595 Alpha virt. eigenvalues -- -0.07054 0.08132 0.09618 0.14446 0.14933 Alpha virt. eigenvalues -- 0.15510 0.16911 0.17429 0.22151 0.23312 Alpha virt. eigenvalues -- 0.31498 0.36974 0.43317 0.43543 0.49969 Alpha virt. eigenvalues -- 0.50310 0.55561 0.58510 0.60943 0.66099 Alpha virt. eigenvalues -- 0.69820 0.71371 0.76346 0.78784 0.80751 Alpha virt. eigenvalues -- 0.81498 0.87215 0.88773 0.90701 0.91299 Alpha virt. eigenvalues -- 0.92986 0.94564 0.96412 1.08752 1.09356 Alpha virt. eigenvalues -- 1.24946 1.41850 1.45704 1.56427 1.77542 Alpha virt. eigenvalues -- 1.81751 1.97583 2.00469 2.03379 2.11546 Alpha virt. eigenvalues -- 2.12277 2.20129 2.22787 2.36914 2.47102 Alpha virt. eigenvalues -- 2.58944 2.64947 3.94747 4.10232 4.25724 Alpha virt. eigenvalues -- 4.39138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197106 0.351364 -0.084771 0.374017 0.359391 0.359383 2 C 0.351364 4.959789 0.349436 -0.027946 -0.030535 -0.030530 3 C -0.084771 0.349436 5.208022 0.004724 -0.001026 -0.001027 4 H 0.374017 -0.027946 0.004724 0.496454 -0.023985 -0.023985 5 H 0.359391 -0.030535 -0.001026 -0.023985 0.548721 -0.028960 6 H 0.359383 -0.030530 -0.001027 -0.023985 -0.028960 0.548724 7 S -0.086234 0.497340 -0.089966 0.003902 0.001956 0.001958 8 H -0.000711 -0.029810 0.357927 -0.000077 0.002498 -0.000341 9 H -0.000711 -0.029810 0.357918 -0.000077 -0.000342 0.002498 10 H 0.004803 -0.028016 0.370382 -0.000149 -0.000078 -0.000078 7 8 9 10 1 C -0.086234 -0.000711 -0.000711 0.004803 2 C 0.497340 -0.029810 -0.029810 -0.028016 3 C -0.089966 0.357927 0.357918 0.370382 4 H 0.003902 -0.000077 -0.000077 -0.000149 5 H 0.001956 0.002498 -0.000342 -0.000078 6 H 0.001958 -0.000341 0.002498 -0.000078 7 S 15.796580 0.002119 0.002123 0.004998 8 H 0.002119 0.553664 -0.029212 -0.025247 9 H 0.002123 -0.029212 0.553682 -0.025249 10 H 0.004998 -0.025247 -0.025249 0.517535 Mulliken atomic charges: 1 1 C -0.473636 2 C 0.018718 3 C -0.471617 4 H 0.197122 5 H 0.172359 6 H 0.172358 7 S -0.134776 8 H 0.169192 9 H 0.169181 10 H 0.181100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.068203 2 C 0.018718 3 C 0.047854 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.134776 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.064847 2 C 0.466135 3 C -0.054063 4 H 0.025611 5 H 0.006685 6 H 0.006683 7 S -0.400784 8 H 0.000779 9 H 0.000772 10 H 0.013030 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025868 2 C 0.466135 3 C -0.039483 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.400784 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0536 Y= -0.2068 Z= 0.0001 Tot= 3.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1704 YY= -32.0839 ZZ= -32.1408 XY= -0.0752 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7054 YY= 0.3812 ZZ= 0.3242 XY= -0.0752 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1390 YYY= -1.0875 ZZZ= 0.0006 XYY= 3.4916 XXY= -0.3683 XXZ= 0.0002 XZZ= 1.9674 YZZ= -0.1284 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9820 YYYY= -201.2596 ZZZZ= -49.1302 XXXY= -0.2833 XXXZ= -0.0010 YYYX= -0.6047 YYYZ= -0.0005 ZZZX= 0.0005 ZZZY= 0.0006 XXYY= -91.1418 XXZZ= -56.0555 YYZZ= -43.4425 XXYZ= 0.0002 YYXZ= 0.0002 ZZXY= -0.0837 N-N= 1.521176184049D+02 E-N=-1.522913168745D+03 KE= 5.135748704242D+02 Exact polarizability: 68.182 -0.061 43.068 -0.001 0.000 32.436 Approx polarizability: 118.981 -0.109 54.230 -0.003 0.000 47.418 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100863 0.000236634 -0.000004873 2 6 -0.000429408 -0.000854034 0.000017062 3 6 0.000498812 0.000238061 -0.000004665 4 1 0.000119179 0.000033898 -0.000000526 5 1 -0.000069336 -0.000094858 -0.000008643 6 1 -0.000067811 -0.000096809 0.000007886 7 16 0.000268525 0.000545779 -0.000004779 8 1 -0.000020147 -0.000067025 0.000014209 9 1 -0.000018708 -0.000065039 -0.000015118 10 1 -0.000180244 0.000123393 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854034 RMS 0.000241981 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184016 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.110265535 A.U. after 9 cycles Convg = 0.2106D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85443 -10.26646 -10.20311 -10.19690 -7.91689 Alpha occ. eigenvalues -- -5.88039 -5.88000 -5.87137 -0.83269 -0.71261 Alpha occ. eigenvalues -- -0.70396 -0.52788 -0.45494 -0.44609 -0.44166 Alpha occ. eigenvalues -- -0.40553 -0.37637 -0.35519 -0.28327 -0.21595 Alpha virt. eigenvalues -- -0.07054 0.08132 0.09618 0.14446 0.14933 Alpha virt. eigenvalues -- 0.15510 0.16911 0.17429 0.22151 0.23312 Alpha virt. eigenvalues -- 0.31498 0.36974 0.43317 0.43543 0.49969 Alpha virt. eigenvalues -- 0.50310 0.55561 0.58510 0.60943 0.66099 Alpha virt. eigenvalues -- 0.69820 0.71371 0.76346 0.78784 0.80751 Alpha virt. eigenvalues -- 0.81498 0.87215 0.88773 0.90701 0.91299 Alpha virt. eigenvalues -- 0.92986 0.94564 0.96412 1.08752 1.09356 Alpha virt. eigenvalues -- 1.24946 1.41850 1.45704 1.56427 1.77542 Alpha virt. eigenvalues -- 1.81751 1.97583 2.00469 2.03379 2.11546 Alpha virt. eigenvalues -- 2.12277 2.20129 2.22787 2.36914 2.47102 Alpha virt. eigenvalues -- 2.58944 2.64947 3.94747 4.10232 4.25724 Alpha virt. eigenvalues -- 4.39138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208022 0.349436 -0.084771 0.370382 0.357927 0.357918 2 C 0.349436 4.959789 0.351364 -0.028017 -0.029812 -0.029808 3 C -0.084771 0.351364 5.197106 0.004803 -0.000710 -0.000712 4 H 0.370382 -0.028017 0.004803 0.517535 -0.025248 -0.025248 5 H 0.357927 -0.029812 -0.000710 -0.025248 0.553670 -0.029212 6 H 0.357918 -0.029808 -0.000712 -0.025248 -0.029212 0.553676 7 S -0.089966 0.497340 -0.086234 0.004998 0.002120 0.002122 8 H -0.001026 -0.030532 0.359391 -0.000078 0.002498 -0.000341 9 H -0.001026 -0.030532 0.359383 -0.000078 -0.000342 0.002498 10 H 0.004724 -0.027946 0.374017 -0.000149 -0.000077 -0.000078 7 8 9 10 1 C -0.089966 -0.001026 -0.001026 0.004724 2 C 0.497340 -0.030532 -0.030532 -0.027946 3 C -0.086234 0.359391 0.359383 0.374017 4 H 0.004998 -0.000078 -0.000078 -0.000149 5 H 0.002120 0.002498 -0.000342 -0.000077 6 H 0.002122 -0.000341 0.002498 -0.000078 7 S 15.796580 0.001955 0.001959 0.003902 8 H 0.001955 0.548714 -0.028960 -0.023984 9 H 0.001959 -0.028960 0.548732 -0.023986 10 H 0.003902 -0.023984 -0.023986 0.496454 Mulliken atomic charges: 1 1 C -0.471617 2 C 0.018718 3 C -0.473636 4 H 0.181100 5 H 0.169187 6 H 0.169185 7 S -0.134776 8 H 0.172364 9 H 0.172353 10 H 0.197122 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.047854 2 C 0.018718 3 C 0.068203 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.134776 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.054063 2 C 0.466135 3 C -0.064847 4 H 0.013030 5 H 0.000777 6 H 0.000774 7 S -0.400784 8 H 0.006688 9 H 0.006680 10 H 0.025611 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.039483 2 C 0.466135 3 C -0.025868 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.400784 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0536 Y= 0.2068 Z= 0.0001 Tot= 3.0606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1704 YY= -32.0839 ZZ= -32.1408 XY= 0.0752 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7054 YY= 0.3812 ZZ= 0.3242 XY= 0.0752 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1390 YYY= 1.0875 ZZZ= 0.0006 XYY= 3.4916 XXY= 0.3683 XXZ= 0.0002 XZZ= 1.9674 YZZ= 0.1284 YYZ= 0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9820 YYYY= -201.2596 ZZZZ= -49.1302 XXXY= 0.2833 XXXZ= -0.0010 YYYX= 0.6047 YYYZ= -0.0005 ZZZX= 0.0006 ZZZY= 0.0006 XXYY= -91.1418 XXZZ= -56.0555 YYZZ= -43.4425 XXYZ= 0.0002 YYXZ= 0.0003 ZZXY= 0.0837 N-N= 1.521176184016D+02 E-N=-1.522913168734D+03 KE= 5.135748704251D+02 Exact polarizability: 68.182 0.061 43.068 -0.001 0.000 32.436 Approx polarizability: 118.981 0.109 54.230 -0.003 0.000 47.418 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498764 -0.000238170 -0.000004821 2 6 -0.000429407 0.000854105 0.000017130 3 6 -0.000100815 -0.000236743 -0.000004901 4 1 -0.000180220 -0.000123366 -0.000000498 5 1 -0.000020222 0.000067028 0.000014257 6 1 -0.000018633 0.000065091 -0.000015052 7 16 0.000268525 -0.000545794 -0.000004774 8 1 -0.000069291 0.000094871 -0.000008685 9 1 -0.000067855 0.000096850 0.000007826 10 1 0.000119155 -0.000033872 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854105 RMS 0.000241994 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184033 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.110246496 A.U. after 8 cycles Convg = 0.8572D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85443 -10.26646 -10.20001 -10.20000 -7.91689 Alpha occ. eigenvalues -- -5.88039 -5.87999 -5.87137 -0.83266 -0.71223 Alpha occ. eigenvalues -- -0.70435 -0.52786 -0.45477 -0.44517 -0.44246 Alpha occ. eigenvalues -- -0.40568 -0.37647 -0.35525 -0.28328 -0.21595 Alpha virt. eigenvalues -- -0.07055 0.08150 0.09625 0.14416 0.14998 Alpha virt. eigenvalues -- 0.15592 0.16868 0.17351 0.22167 0.23281 Alpha virt. eigenvalues -- 0.31493 0.36983 0.43323 0.43535 0.50026 Alpha virt. eigenvalues -- 0.50256 0.55580 0.58494 0.60944 0.66094 Alpha virt. eigenvalues -- 0.69824 0.71366 0.76344 0.78790 0.80750 Alpha virt. eigenvalues -- 0.81497 0.87235 0.88791 0.90675 0.91313 Alpha virt. eigenvalues -- 0.92978 0.94591 0.96362 1.08753 1.09355 Alpha virt. eigenvalues -- 1.24947 1.41852 1.45702 1.56426 1.77545 Alpha virt. eigenvalues -- 1.81751 1.97581 2.00468 2.03382 2.11551 Alpha virt. eigenvalues -- 2.12276 2.20131 2.22782 2.36910 2.47102 Alpha virt. eigenvalues -- 2.58944 2.64944 3.94747 4.10236 4.25725 Alpha virt. eigenvalues -- 4.39135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202370 0.350528 -0.084762 0.372321 0.357048 0.360178 2 C 0.350528 4.959572 0.350528 -0.027991 -0.030617 -0.029733 3 C -0.084762 0.350528 5.202370 0.004763 -0.000938 -0.000805 4 H 0.372321 -0.027991 0.004763 0.506861 -0.025284 -0.023953 5 H 0.357048 -0.030617 -0.000938 -0.025284 0.561230 -0.029080 6 H 0.360178 -0.029733 -0.000805 -0.023953 -0.029080 0.541307 7 S -0.088085 0.497337 -0.088084 0.004431 0.001962 0.002113 8 H -0.000939 -0.030615 0.357048 -0.000078 0.002545 -0.000342 9 H -0.000805 -0.029736 0.360178 -0.000077 -0.000342 0.002452 10 H 0.004763 -0.027991 0.372321 -0.000149 -0.000078 -0.000077 7 8 9 10 1 C -0.088085 -0.000939 -0.000805 0.004763 2 C 0.497337 -0.030615 -0.029736 -0.027991 3 C -0.088084 0.357048 0.360178 0.372321 4 H 0.004431 -0.000078 -0.000077 -0.000149 5 H 0.001962 0.002545 -0.000342 -0.000078 6 H 0.002113 -0.000342 0.002452 -0.000077 7 S 15.796606 0.001961 0.002114 0.004431 8 H 0.001961 0.561224 -0.029080 -0.025283 9 H 0.002114 -0.029080 0.541315 -0.023954 10 H 0.004431 -0.025283 -0.023954 0.506859 Mulliken atomic charges: 1 1 C -0.472619 2 C 0.018718 3 C -0.472619 4 H 0.189156 5 H 0.163555 6 H 0.177942 7 S -0.134786 8 H 0.163560 9 H 0.177936 10 H 0.189157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058034 2 C 0.018718 3 C 0.058034 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.134786 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.059410 2 C 0.466103 3 C -0.059410 4 H 0.019349 5 H -0.002038 6 H 0.009433 7 S -0.400771 8 H -0.002036 9 H 0.009430 10 H 0.019350 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032666 2 C 0.466103 3 C -0.032666 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.400771 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0532 Y= 0.0000 Z= -0.1557 Tot= 3.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1713 YY= -32.0825 ZZ= -32.1413 XY= 0.0000 XZ= -0.1041 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7062 YY= 0.3825 ZZ= 0.3237 XY= 0.0000 XZ= -0.1041 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1370 YYY= 0.0000 ZZZ= -0.2989 XYY= 3.4910 XXY= 0.0000 XXZ= -0.4181 XZZ= 1.9663 YZZ= 0.0000 YYZ= -0.2452 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9874 YYYY= -201.2440 ZZZZ= -49.1323 XXXY= 0.0000 XXXZ= -0.4944 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= -0.2627 ZZZY= 0.0006 XXYY= -91.1423 XXZZ= -56.0578 YYZZ= -43.4428 XXYZ= 0.0002 YYXZ= -0.3015 ZZXY= 0.0000 N-N= 1.521176184033D+02 E-N=-1.522913163676D+03 KE= 5.135748509261D+02 Exact polarizability: 68.179 0.000 43.061 0.092 0.000 32.436 Approx polarizability: 118.971 0.000 54.218 0.129 0.000 47.419 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189973 -0.000005270 -0.000241282 2 6 -0.000427649 0.000000005 0.000229489 3 6 0.000190067 0.000005191 -0.000241221 4 1 -0.000025831 -0.000033441 -0.000152053 5 1 0.000106517 0.000060324 0.000064166 6 1 -0.000191704 -0.000087437 0.000045717 7 16 0.000269686 -0.000000007 0.000337464 8 1 0.000106555 -0.000060301 0.000064163 9 1 -0.000191785 0.000087500 0.000045615 10 1 -0.000025829 0.000033437 -0.000152058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427649 RMS 0.000162467 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 76 basis functions, 160 primitive gaussians, 76 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 152.1176184033 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 152.1176184033 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 5054859. SCF Done: E(RB+HF-LYP) = -516.110246625 A.U. after 8 cycles Convg = 0.6789D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 76 NOA= 20 NOB= 20 NVA= 56 NVB= 56 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4712624. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 47.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.85443 -10.26646 -10.20001 -10.20000 -7.91689 Alpha occ. eigenvalues -- -5.88039 -5.87999 -5.87137 -0.83266 -0.71223 Alpha occ. eigenvalues -- -0.70435 -0.52786 -0.45477 -0.44517 -0.44246 Alpha occ. eigenvalues -- -0.40568 -0.37647 -0.35525 -0.28328 -0.21595 Alpha virt. eigenvalues -- -0.07055 0.08150 0.09625 0.14416 0.14998 Alpha virt. eigenvalues -- 0.15592 0.16868 0.17351 0.22167 0.23281 Alpha virt. eigenvalues -- 0.31493 0.36983 0.43323 0.43535 0.50026 Alpha virt. eigenvalues -- 0.50256 0.55580 0.58494 0.60944 0.66094 Alpha virt. eigenvalues -- 0.69824 0.71366 0.76344 0.78791 0.80750 Alpha virt. eigenvalues -- 0.81497 0.87235 0.88791 0.90675 0.91313 Alpha virt. eigenvalues -- 0.92978 0.94591 0.96362 1.08753 1.09355 Alpha virt. eigenvalues -- 1.24948 1.41852 1.45702 1.56426 1.77545 Alpha virt. eigenvalues -- 1.81751 1.97581 2.00468 2.03382 2.11551 Alpha virt. eigenvalues -- 2.12276 2.20131 2.22782 2.36910 2.47102 Alpha virt. eigenvalues -- 2.58944 2.64944 3.94747 4.10236 4.25725 Alpha virt. eigenvalues -- 4.39135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202371 0.350527 -0.084762 0.372321 0.360187 0.357039 2 C 0.350527 4.959576 0.350528 -0.027991 -0.029738 -0.030613 3 C -0.084762 0.350528 5.202371 0.004763 -0.000804 -0.000939 4 H 0.372321 -0.027991 0.004763 0.506860 -0.023954 -0.025283 5 H 0.360187 -0.029738 -0.000804 -0.023954 0.541303 -0.029080 6 H 0.357039 -0.030613 -0.000939 -0.025283 -0.029080 0.561234 7 S -0.088085 0.497338 -0.088085 0.004432 0.002111 0.001964 8 H -0.000805 -0.029736 0.360187 -0.000077 0.002451 -0.000342 9 H -0.000939 -0.030615 0.357039 -0.000078 -0.000342 0.002545 10 H 0.004763 -0.027991 0.372321 -0.000149 -0.000077 -0.000078 7 8 9 10 1 C -0.088085 -0.000805 -0.000939 0.004763 2 C 0.497338 -0.029736 -0.030615 -0.027991 3 C -0.088085 0.360187 0.357039 0.372321 4 H 0.004432 -0.000077 -0.000078 -0.000149 5 H 0.002111 0.002451 -0.000342 -0.000077 6 H 0.001964 -0.000342 0.002545 -0.000078 7 S 15.796604 0.002110 0.001965 0.004432 8 H 0.002110 0.541295 -0.029080 -0.023953 9 H 0.001965 -0.029080 0.561240 -0.025284 10 H 0.004432 -0.023953 -0.025284 0.506862 Mulliken atomic charges: 1 1 C -0.472618 2 C 0.018715 3 C -0.472618 4 H 0.189156 5 H 0.177943 6 H 0.163554 7 S -0.134785 8 H 0.177949 9 H 0.163550 10 H 0.189155 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058035 2 C 0.018715 3 C 0.058035 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.134785 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.059410 2 C 0.466102 3 C -0.059411 4 H 0.019349 5 H 0.009435 6 H -0.002040 7 S -0.400770 8 H 0.009439 9 H -0.002042 10 H 0.019348 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032666 2 C 0.466102 3 C -0.032666 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 S -0.400770 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 413.2792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0532 Y= 0.0000 Z= 0.1559 Tot= 3.0572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1713 YY= -32.0826 ZZ= -32.1413 XY= 0.0000 XZ= 0.1041 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7062 YY= 0.3825 ZZ= 0.3238 XY= 0.0000 XZ= 0.1041 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1369 YYY= 0.0000 ZZZ= 0.3001 XYY= 3.4910 XXY= 0.0000 XXZ= 0.4186 XZZ= 1.9663 YZZ= 0.0000 YYZ= 0.2455 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.9875 YYYY= -201.2440 ZZZZ= -49.1322 XXXY= 0.0000 XXXZ= 0.4923 YYYX= 0.0000 YYYZ= -0.0005 ZZZX= 0.2638 ZZZY= 0.0006 XXYY= -91.1423 XXZZ= -56.0577 YYZZ= -43.4427 XXYZ= 0.0002 YYXZ= 0.3020 ZZXY= 0.0000 N-N= 1.521176184033D+02 E-N=-1.522913166222D+03 KE= 5.135748507999D+02 Exact polarizability: 68.179 0.000 43.061 -0.093 0.000 32.436 Approx polarizability: 118.971 0.000 54.218 -0.135 0.000 47.419 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189950 -0.000005252 0.000231588 2 6 -0.000427596 0.000000067 -0.000195299 3 6 0.000189951 0.000005113 0.000231649 4 1 -0.000025819 -0.000033428 0.000151029 5 1 -0.000193249 -0.000085520 -0.000046483 6 1 0.000108085 0.000058354 -0.000064953 7 16 0.000269671 -0.000000008 -0.000347015 8 1 -0.000193168 0.000085512 -0.000046567 9 1 0.000108046 -0.000058323 -0.000064974 10 1 -0.000025869 0.000033485 0.000151024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427596 RMS 0.000160732 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 2.1167141669D-05 Isotropic polarizability= 47.89 Bohr**3. 1 2 3 1 0.681801D+02 2 0.000000D+00 0.430639D+02 3 -0.623817D-03 0.658239D-04 0.324359D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 4.2755937666D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 6.6799715976D-04 Max difference in off-diagonal hyperpolarizabilities= 4.4949694708D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.725680D+01 K= 2 block: 1 2 1 -0.203232D-04 2 -0.324464D+02 0.621186D-05 K= 3 block: 1 2 3 1 -0.102004D-01 2 0.738041D-03 -0.567815D-02 3 0.491424D+02 -0.698441D-05 0.896831D-02 Full mass-weighted force constant matrix: Low frequencies --- -16.6072 -3.3463 0.0023 0.0036 0.0037 17.1892 Low frequencies --- 66.2232 151.2712 376.2156 Diagonal vibrational polarizability: 2.4979633 0.7910256 1.6385915 Diagonal vibrational hyperpolarizability: 46.1885193 -0.0000032 0.0003422 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 -- 66.0153 151.2674 376.2156 Red. masses -- 1.0184 1.0846 2.4517 Frc consts -- 0.0026 0.0146 0.2045 IR Inten -- 0.0000 0.9438 0.6062 Raman Activ -- 0.1329 0.0532 2.1229 Depolar (P) -- 0.7500 0.7500 0.6467 Depolar (U) -- 0.8571 0.8571 0.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.03 0.14 0.15 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.05 -0.09 0.00 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.14 -0.15 0.00 4 1 0.00 0.00 -0.34 0.00 0.00 0.38 0.40 -0.03 0.00 5 1 -0.32 -0.15 0.26 0.32 0.15 -0.22 0.15 0.35 -0.01 6 1 0.32 0.15 0.26 -0.32 -0.15 -0.22 0.15 0.35 0.01 7 16 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 0.00 0.00 8 1 0.32 -0.15 -0.26 0.32 -0.15 -0.22 0.15 -0.35 -0.01 9 1 -0.32 0.15 -0.26 -0.32 0.15 -0.22 0.15 -0.35 0.01 10 1 0.00 0.00 0.34 0.00 0.00 0.38 0.40 0.03 0.00 4 5 6 A A A Frequencies -- 389.3436 446.6603 709.1435 Red. masses -- 3.7768 2.2438 4.4986 Frc consts -- 0.3373 0.2637 1.3329 IR Inten -- 1.2907 1.5498 0.7689 Raman Activ -- 2.3931 3.2629 12.6849 Depolar (P) -- 0.7500 0.7500 0.1019 Depolar (U) -- 0.8571 0.8571 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.10 0.00 0.00 0.00 -0.05 0.19 -0.26 0.00 2 6 0.00 -0.21 0.00 0.00 0.00 0.32 0.07 0.00 0.00 3 6 -0.23 -0.10 0.00 0.00 0.00 -0.05 0.19 0.26 0.00 4 1 0.45 -0.26 0.00 0.00 0.00 -0.35 0.08 -0.19 0.00 5 1 0.24 0.07 0.00 0.12 -0.36 -0.15 0.17 -0.37 0.01 6 1 0.24 0.07 0.00 -0.12 0.36 -0.15 0.17 -0.37 -0.01 7 16 0.00 0.17 0.00 0.00 0.00 -0.04 -0.19 0.00 0.00 8 1 -0.24 0.07 0.00 0.12 0.36 -0.15 0.17 0.37 0.01 9 1 -0.24 0.07 0.00 -0.12 -0.36 -0.15 0.17 0.37 -0.01 10 1 -0.45 -0.26 0.00 0.00 0.00 -0.35 0.08 0.19 0.00 7 8 9 A A A Frequencies -- 933.3909 940.5814 1024.6672 Red. masses -- 1.2144 1.4915 1.7566 Frc consts -- 0.6233 0.7774 1.0867 IR Inten -- 0.0000 1.7685 6.3808 Raman Activ -- 3.1957 1.0979 14.2958 Depolar (P) -- 0.7500 0.7500 0.6086 Depolar (U) -- 0.8571 0.8571 0.7567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 -0.13 0.02 0.00 0.05 0.13 0.00 2 6 0.00 0.00 0.00 0.00 -0.11 0.00 0.15 0.00 0.00 3 6 0.00 0.00 -0.10 0.13 0.02 0.00 0.05 -0.13 0.00 4 1 0.00 0.00 -0.24 0.29 -0.28 0.00 -0.40 0.45 0.00 5 1 0.25 -0.37 -0.11 -0.04 0.39 -0.05 -0.02 -0.22 0.04 6 1 -0.25 0.37 -0.11 -0.04 0.39 0.05 -0.02 -0.22 -0.04 7 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 8 1 -0.25 -0.37 0.11 0.04 0.39 0.05 -0.02 0.22 0.04 9 1 0.25 0.37 0.11 0.04 0.39 -0.05 -0.02 0.22 -0.04 10 1 0.00 0.00 0.24 -0.29 -0.28 0.00 -0.40 -0.45 0.00 10 11 12 A A A Frequencies -- 1087.9722 1225.6361 1302.9313 Red. masses -- 1.7019 3.1033 3.3894 Frc consts -- 1.1869 2.7466 3.3901 IR Inten -- 0.2282 11.9569 130.1279 Raman Activ -- 0.7919 0.8087 24.9032 Depolar (P) -- 0.7500 0.7500 0.4329 Depolar (U) -- 0.8571 0.8571 0.6042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.01 -0.15 0.00 -0.13 -0.02 0.00 2 6 0.00 0.00 -0.18 0.00 0.38 0.00 0.40 0.00 0.00 3 6 0.00 0.00 0.12 0.01 -0.15 0.00 -0.13 0.02 0.00 4 1 0.00 0.00 -0.28 0.40 -0.44 0.00 0.13 -0.19 0.00 5 1 0.28 -0.33 -0.11 0.13 0.04 -0.09 0.12 0.36 -0.16 6 1 -0.28 0.33 -0.11 0.13 0.04 0.09 0.12 0.36 0.16 7 16 0.00 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.00 8 1 0.28 0.33 -0.11 -0.13 0.04 0.09 0.12 -0.36 -0.16 9 1 -0.28 -0.33 -0.11 -0.13 0.04 -0.09 0.12 -0.36 0.16 10 1 0.00 0.00 -0.28 -0.40 -0.44 0.00 0.13 0.19 0.00 13 14 15 A A A Frequencies -- 1415.5367 1426.4811 1488.7680 Red. masses -- 1.2773 1.2011 1.0493 Frc consts -- 1.5079 1.4400 1.3703 IR Inten -- 15.2485 3.5183 4.7369 Raman Activ -- 18.4950 21.3125 2.4504 Depolar (P) -- 0.7500 0.3731 0.7500 Depolar (U) -- 0.8571 0.5435 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.00 0.06 -0.07 0.00 -0.02 -0.04 0.00 2 6 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.09 0.00 0.06 0.07 0.00 0.02 -0.04 0.00 4 1 0.27 -0.16 0.00 -0.28 0.17 0.00 -0.30 0.17 0.00 5 1 0.21 -0.33 -0.20 -0.22 0.32 0.20 0.33 0.15 -0.24 6 1 0.21 -0.33 0.20 -0.22 0.32 -0.20 0.33 0.15 0.24 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 -0.33 0.20 -0.22 -0.32 0.20 -0.33 0.15 0.24 9 1 -0.21 -0.33 -0.20 -0.22 -0.32 -0.20 -0.33 0.15 -0.24 10 1 -0.27 -0.16 0.00 -0.28 -0.17 0.00 0.30 0.17 0.00 16 17 18 A A A Frequencies -- 1493.8691 1516.2867 1520.4839 Red. masses -- 1.0513 1.0435 1.0994 Frc consts -- 1.3823 1.4135 1.4975 IR Inten -- 0.0000 21.3926 0.0722 Raman Activ -- 30.3223 0.1776 26.6903 Depolar (P) -- 0.7500 0.7500 0.7265 Depolar (U) -- 0.8571 0.8571 0.8416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.04 0.00 4 1 0.00 0.00 -0.52 0.00 0.00 0.51 0.32 -0.20 0.00 5 1 0.11 0.32 -0.04 -0.09 -0.33 0.04 -0.32 -0.13 0.23 6 1 -0.11 -0.32 -0.04 0.09 0.33 0.04 -0.32 -0.13 -0.23 7 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.11 0.32 0.04 -0.09 0.33 0.04 -0.32 0.13 0.23 9 1 0.11 -0.32 0.04 0.09 -0.33 0.04 -0.32 0.13 -0.23 10 1 0.00 0.00 0.52 0.00 0.00 0.51 0.32 0.20 0.00 19 20 21 A A A Frequencies -- 3026.4635 3034.9080 3073.9728 Red. masses -- 1.0406 1.0411 1.0985 Frc consts -- 5.6158 5.6498 6.1156 IR Inten -- 1.5974 20.5494 0.0000 Raman Activ -- 26.3959 296.3032 13.8617 Depolar (P) -- 0.7500 0.0296 0.7500 Depolar (U) -- 0.8571 0.0575 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.06 4 1 -0.13 -0.17 0.00 -0.13 -0.17 0.00 0.00 0.00 0.02 5 1 0.28 -0.01 0.39 0.28 -0.01 0.39 -0.30 0.01 -0.39 6 1 0.28 -0.01 -0.39 0.28 -0.01 -0.39 0.30 -0.01 -0.39 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.28 -0.01 -0.39 0.28 0.01 0.39 0.30 0.01 0.39 9 1 -0.28 -0.01 0.39 0.28 0.01 -0.39 -0.30 -0.01 0.39 10 1 0.13 -0.17 0.00 -0.13 0.17 0.00 0.00 0.00 -0.02 22 23 24 A A A Frequencies -- 3081.5428 3170.1336 3171.4571 Red. masses -- 1.0981 1.0982 1.0987 Frc consts -- 6.1439 6.5023 6.5110 IR Inten -- 22.5490 10.0446 2.9069 Raman Activ -- 169.3893 33.8270 69.3553 Depolar (P) -- 0.7500 0.7500 0.6600 Depolar (U) -- 0.8571 0.8571 0.7952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.05 0.05 0.00 -0.05 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.06 -0.05 0.05 0.00 -0.05 0.05 0.00 4 1 0.00 0.00 -0.01 -0.40 -0.55 0.00 0.40 0.55 0.00 5 1 0.31 -0.01 0.39 -0.08 0.01 -0.11 0.08 -0.01 0.12 6 1 -0.31 0.01 0.39 -0.08 0.01 0.11 0.08 -0.01 -0.12 7 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.31 0.01 0.39 0.08 0.01 0.11 0.08 0.01 0.12 9 1 -0.31 -0.01 0.39 0.08 0.01 -0.11 0.08 0.01 -0.12 10 1 0.00 0.00 -0.01 0.40 -0.55 0.00 0.40 -0.55 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 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: 74.01902 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 207.22813 371.25479 556.22017 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41796 0.23330 0.15572 Rotational constants (GHZ): 8.70896 4.86119 3.24465 Zero-point vibrational energy 215768.8 (Joules/Mol) 51.56998 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.98 217.64 541.29 560.18 642.64 (Kelvin) 1020.30 1342.94 1353.29 1474.27 1565.35 1763.41 1874.63 2036.64 2052.39 2142.00 2149.34 2181.60 2187.63 4354.40 4366.55 4422.76 4433.65 4561.11 4563.01 Zero-point correction= 0.082182 (Hartree/Particle) Thermal correction to Energy= 0.087699 Thermal correction to Enthalpy= 0.088643 Thermal correction to Gibbs Free Energy= 0.053150 Sum of electronic and zero-point Energies= -516.028007 Sum of electronic and thermal Energies= -516.022490 Sum of electronic and thermal Enthalpies= -516.021546 Sum of electronic and thermal Free Energies= -516.057039 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.032 17.400 74.702 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.821 Rotational 0.889 2.981 25.262 Vibrational 53.254 11.438 10.618 Vibration 1 0.597 1.970 4.269 Vibration 2 0.619 1.901 2.656 Vibration 3 0.747 1.521 1.054 Vibration 4 0.757 1.493 1.003 Vibration 5 0.806 1.368 0.806 Q Log10(Q) Ln(Q) Total Bot 0.357082D-24 -24.447232 -56.291831 Total V=0 0.225832D+14 13.353785 30.748226 Vib (Bot) 0.192650D-36 -36.715232 -84.539946 Vib (Bot) 1 0.312581D+01 0.494963 1.139693 Vib (Bot) 2 0.133998D+01 0.127097 0.292651 Vib (Bot) 3 0.481858D+00 -0.317081 -0.730106 Vib (Bot) 4 0.461329D+00 -0.335989 -0.773644 Vib (Bot) 5 0.384971D+00 -0.414572 -0.954588 Vib (V=0) 0.121838D+02 1.085784 2.500111 Vib (V=0) 1 0.366555D+01 0.564139 1.298978 Vib (V=0) 2 0.193022D+01 0.285607 0.657635 Vib (V=0) 3 0.119440D+01 0.077149 0.177641 Vib (V=0) 4 0.118031D+01 0.071997 0.165779 Vib (V=0) 5 0.113103D+01 0.053475 0.123131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250305D+08 7.398470 17.035607 Rotational 0.740509D+05 4.869530 11.212508 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164289 0.000004843 -0.000106332 2 6 -0.000365163 -0.000017088 0.000224127 3 6 0.000169190 0.000004779 -0.000098438 4 1 -0.000039349 0.000000513 -0.000014488 5 1 -0.000045812 -0.000000801 0.000013661 6 1 -0.000045501 0.000001579 0.000011191 7 16 0.000230738 0.000004771 -0.000141603 8 1 -0.000032873 -0.000000756 0.000034632 9 1 -0.000030610 0.000001643 0.000035571 10 1 -0.000004910 0.000000517 0.000041679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365163 RMS 0.000107445 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000164( 1) 0.000005( 11) -0.000106( 21) 2 C -0.000365( 2) -0.000017( 12) 0.000224( 22) 3 C 0.000169( 3) 0.000005( 13) -0.000098( 23) 4 H -0.000039( 4) 0.000001( 14) -0.000014( 24) 5 H -0.000046( 5) -0.000001( 15) 0.000014( 25) 6 H -0.000046( 6) 0.000002( 16) 0.000011( 26) 7 S 0.000231( 7) 0.000005( 17) -0.000142( 27) 8 H -0.000033( 8) -0.000001( 18) 0.000035( 28) 9 H -0.000031( 9) 0.000002( 19) 0.000036( 29) 10 H -0.000005( 10) 0.000001( 20) 0.000042( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000365163 RMS 0.000107445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00017 0.00126 0.01343 0.02001 0.03218 Eigenvalues --- 0.05171 0.06071 0.06105 0.09516 0.10389 Eigenvalues --- 0.10420 0.10893 0.15509 0.16924 0.23560 Eigenvalues --- 0.24765 0.39109 0.60863 0.69226 0.71625 Eigenvalues --- 0.72076 0.81202 0.85048 0.87553 Angle between quadratic step and forces= 53.15 degrees. Linear search not attempted -- first point. TrRot= 0.000083 0.000017 -0.000051 -0.000006 0.000000 -0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.46334 0.00016 0.00000 0.00015 0.00023 0.46357 Y1 -0.00006 0.00000 0.00000 -0.00004 -0.00003 -0.00009 Z1 -3.10160 -0.00011 0.00000 -0.00021 -0.00026 -3.10186 X2 0.41337 -0.00037 0.00000 -0.00040 -0.00032 0.41305 Y2 0.00012 -0.00002 0.00000 -0.00013 -0.00012 0.00000 Z2 -0.25367 0.00022 0.00000 0.00025 0.00019 -0.25347 X3 2.97514 0.00017 0.00000 0.00025 0.00034 2.97547 Y3 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00007 Z3 0.99155 -0.00010 0.00000 -0.00004 -0.00009 0.99146 X4 -1.43569 -0.00004 0.00000 -0.00004 0.00004 -1.43565 Y4 -0.00013 0.00000 0.00000 0.00006 0.00010 -0.00004 Z4 -3.90208 -0.00001 0.00000 -0.00015 -0.00020 -3.90228 X5 1.49891 -0.00005 0.00000 -0.00049 -0.00042 1.49849 Y5 -1.66179 0.00000 0.00000 -0.00034 -0.00034 -1.66213 Z5 -3.79552 0.00001 0.00000 -0.00007 -0.00012 -3.79564 X6 1.49887 -0.00005 0.00000 -0.00035 -0.00025 1.49862 Y6 1.66161 0.00000 0.00000 0.00022 0.00022 1.66183 Z6 -3.79571 0.00001 0.00000 0.00003 -0.00003 -3.79574 X7 -2.22673 0.00023 0.00000 0.00028 0.00036 -2.22637 Y7 0.00004 0.00000 0.00000 0.00008 0.00013 0.00017 Z7 1.36645 -0.00014 0.00000 -0.00017 -0.00022 1.36623 X8 4.06265 -0.00003 0.00000 0.00000 0.00006 4.06271 Y8 -1.66198 0.00000 0.00000 -0.00012 -0.00015 -1.66213 Z8 0.38280 0.00003 0.00000 0.00024 0.00019 0.38298 X9 4.06311 -0.00003 0.00000 -0.00034 -0.00024 4.06287 Y9 1.66142 0.00000 0.00000 0.00045 0.00042 1.66183 Z9 0.38238 0.00004 0.00000 0.00053 0.00048 0.38286 X10 2.82879 0.00000 0.00000 0.00011 0.00020 2.82899 Y10 0.00020 0.00000 0.00000 -0.00017 -0.00019 0.00001 Z10 3.04719 0.00004 0.00000 0.00011 0.00006 3.04725 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.000477 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.345703D-07 Optimization completed. -- Stationary point found. 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