Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 336. 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 10-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; ------------------- Propene (CH2=CHCH3) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.13646 0.00002 0.4548 H 0.17324 0.00008 1.54536 C 1.28175 -0.00003 -0.22787 H 1.29778 -0.00009 -1.31631 H 2.24711 0. 0.27128 C -1.236 0.00001 -0.1557 H -1.81138 0.88048 0.16099 H -1.18855 -0.00013 -1.24984 H -1.81146 -0.88034 0.1612 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 0.136458 0.000021 0.454797 2 1 0 0.173238 0.000081 1.545362 3 6 0 1.281750 -0.000026 -0.227872 4 1 0 1.297776 -0.000089 -1.316314 5 1 0 2.247107 -0.000003 0.271279 6 6 0 -1.235998 0.000005 -0.155704 7 1 0 -1.811378 0.880480 0.160986 8 1 0 -1.188546 -0.000129 -1.249839 9 1 0 -1.811457 -0.880339 0.161203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091185 0.000000 3 C 1.333316 2.091210 0.000000 4 H 2.117898 3.074699 1.088561 0.000000 5 H 2.118613 2.433973 1.086768 1.849779 0.000000 6 C 1.502114 2.208975 2.518783 2.786938 3.509179 7 H 2.157683 2.574936 3.239436 3.553119 4.154361 8 H 2.159032 3.109276 2.673346 2.487210 3.757328 9 H 2.157685 2.574888 3.239485 3.553199 4.154402 6 7 8 9 6 C 0.000000 7 H 1.098449 0.000000 8 H 1.095163 1.775899 0.000000 9 H 1.098448 1.760819 1.775901 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 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 0.133791 -0.455588 -0.000002 2 1 0 0.164181 -1.546350 0.000000 3 6 0 1.283063 0.220359 0.000000 4 1 0 1.305465 1.308689 -0.000004 5 1 0 2.245479 -0.284439 0.000007 6 6 0 -1.235065 0.162943 0.000000 7 1 0 -1.812300 -0.150419 0.880452 8 1 0 -1.181204 1.256780 -0.000075 9 1 0 -1.812361 -0.150540 -0.880367 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7744009 9.2454629 8.1065259 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.252828518070 -0.860937256304 -0.000004290186 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 0.252828518070 -0.860937256304 -0.000004290186 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 0.252828518070 -0.860937256304 -0.000004290186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.252828518070 -0.860937256304 -0.000004290186 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.310257291348 -2.922178313759 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.310257291348 -2.922178313759 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.424638322319 0.416417383093 0.000000000000 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 8 SP 3 bf 19 - 22 2.424638322319 0.416417383093 0.000000000000 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 9 SP 1 bf 23 - 26 2.424638322319 0.416417383093 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.424638322319 0.416417383093 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 2.466971707483 2.473063365205 -0.000007799670 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 2.466971707483 2.473063365205 -0.000007799670 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 4.243341128063 -0.537511525910 0.000012939075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 4.243341128063 -0.537511525910 0.000012939075 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.333934088232 0.307917481865 0.000000000000 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 C6 Shell 16 SP 3 bf 38 - 41 -2.333934088232 0.307917481865 0.000000000000 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 C6 Shell 17 SP 1 bf 42 - 45 -2.333934088232 0.307917481865 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.333934088232 0.307917481865 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.424750204190 -0.284250071414 1.663812311658 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.424750204190 -0.284250071414 1.663812311658 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -2.232151139475 2.374970621403 -0.000141366378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -2.232151139475 2.374970621403 -0.000141366378 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -3.424865296170 -0.284479727449 -1.663652746277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 -3.424865296170 -0.284479727449 -1.663652746277 0.1612777588D+00 0.1000000000D+01 There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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) 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) 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= 1993802. 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) = -117.907556158 A.U. after 13 cycles Convg = 0.2646D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1798366. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 26 vectors were produced by pass 4. 6 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 31.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18721 -10.18053 -10.17308 -0.77956 -0.68038 Alpha occ. eigenvalues -- -0.55023 -0.46154 -0.41592 -0.40851 -0.36823 Alpha occ. eigenvalues -- -0.34220 -0.24980 Alpha virt. eigenvalues -- 0.02830 0.11376 0.13535 0.15052 0.17563 Alpha virt. eigenvalues -- 0.18032 0.19316 0.28666 0.37767 0.49916 Alpha virt. eigenvalues -- 0.52899 0.53533 0.60959 0.63543 0.65819 Alpha virt. eigenvalues -- 0.67898 0.73390 0.77884 0.85928 0.87530 Alpha virt. eigenvalues -- 0.89413 0.91117 0.94557 0.96471 1.12248 Alpha virt. eigenvalues -- 1.22518 1.33549 1.40117 1.52794 1.72310 Alpha virt. eigenvalues -- 1.77478 1.88320 1.96962 2.03244 2.08032 Alpha virt. eigenvalues -- 2.21385 2.31038 2.32210 2.44271 2.48944 Alpha virt. eigenvalues -- 2.76479 2.85696 4.10555 4.20468 4.39323 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18721 -10.18053 -10.17308 -0.77956 -0.68038 1 1 C 1S 0.99213 -0.01918 -0.03111 -0.15462 0.03308 2 2S 0.04921 -0.00115 -0.00207 0.30100 -0.06642 3 2PX -0.00011 0.00019 -0.00036 0.01406 -0.19433 4 2PY 0.00010 -0.00015 -0.00024 0.05090 -0.01306 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01493 0.00424 0.00496 0.19737 -0.05025 7 3PX -0.00010 -0.00265 0.00196 -0.00543 -0.04209 8 3PY -0.00194 0.00116 0.00114 -0.01030 0.00253 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00907 -0.00023 -0.00001 0.00518 0.00450 11 4YY -0.00927 0.00003 0.00006 0.00075 -0.00042 12 4ZZ -0.00953 0.00003 0.00017 -0.01578 0.00297 13 4XY 0.00016 0.00012 -0.00003 0.00062 -0.01226 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 H 1S -0.00036 -0.00010 -0.00005 0.07783 -0.01964 17 2S 0.00170 0.00023 0.00000 0.00997 -0.00453 18 3 C 1S 0.03059 -0.00154 0.99224 -0.11598 0.13500 19 2S 0.00093 -0.00024 0.04927 0.22134 -0.26294 20 2PX 0.00033 0.00008 -0.00001 -0.08034 0.01444 21 2PY 0.00017 -0.00004 -0.00001 -0.03899 0.03209 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00504 0.00055 -0.01345 0.16964 -0.21730 24 3PX -0.00230 -0.00024 0.00098 -0.01235 -0.01114 25 3PY -0.00045 -0.00043 0.00056 -0.00140 -0.00190 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00053 0.00002 -0.00926 0.00609 -0.00132 28 4YY -0.00056 0.00007 -0.00939 0.00081 -0.00391 29 4ZZ -0.00044 -0.00010 -0.00978 -0.01246 0.01348 30 4XY -0.00007 0.00006 0.00014 0.00406 -0.00004 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00016 -0.00002 -0.00033 0.05762 -0.08236 34 2S -0.00029 0.00007 0.00218 0.01069 -0.02023 35 5 H 1S -0.00004 -0.00004 -0.00033 0.05395 -0.09584 36 2S 0.00029 0.00013 0.00218 0.01088 -0.02847 37 6 C 1S 0.01899 0.99273 0.00090 -0.11589 -0.14976 38 2S 0.00078 0.05000 -0.00009 0.21872 0.29304 39 2PX -0.00028 0.00001 -0.00004 0.05610 -0.03754 40 2PY 0.00007 -0.00007 0.00000 -0.02001 -0.00183 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00333 -0.01751 0.00016 0.19041 0.27304 43 3PX 0.00207 -0.00099 0.00005 0.01227 -0.02211 44 3PY -0.00004 0.00056 -0.00017 -0.00059 -0.00089 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00055 -0.00919 0.00005 0.00561 -0.00637 47 4YY -0.00040 -0.00913 0.00000 -0.00070 0.00148 48 4ZZ -0.00024 -0.00913 -0.00008 -0.00282 0.00294 49 4XY 0.00023 0.00002 -0.00002 -0.00267 0.00315 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00015 -0.00003 0.00000 0.06174 0.11100 53 2S 0.00050 0.00273 -0.00001 0.00991 0.03160 54 8 H 1S -0.00014 -0.00004 -0.00002 0.06422 0.10139 55 2S -0.00036 0.00268 0.00007 0.01171 0.02797 56 9 H 1S -0.00015 -0.00003 0.00000 0.06174 0.11100 57 2S 0.00050 0.00273 -0.00001 0.00991 0.03160 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.55023 -0.46154 -0.41592 -0.40851 -0.36823 1 1 C 1S -0.12130 0.03158 -0.00238 0.00000 0.00011 2 2S 0.24944 -0.07117 0.00592 0.00000 0.00067 3 2PX -0.03215 0.00867 -0.30948 -0.00001 -0.21870 4 2PY 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0.00096 0.00084 0.00005 26 27 28 29 30 26 3PZ 0.18240 27 4XX 0.00000 0.00132 28 4YY 0.00000 -0.00030 0.00174 29 4ZZ 0.00000 0.00001 -0.00001 0.00101 30 4XY 0.00000 0.00000 0.00000 0.00000 0.00103 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S 0.00000 -0.00118 0.00745 -0.00070 0.00001 34 2S 0.00000 -0.00370 0.00629 -0.00069 0.00001 35 5 H 1S 0.00000 0.00410 -0.00086 -0.00070 0.00299 36 2S 0.00000 0.00414 -0.00225 -0.00071 0.00060 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00002 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00015 -0.00001 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ -0.00126 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00046 -0.00017 0.00002 -0.00001 43 3PX 0.00000 0.00098 -0.00033 0.00002 -0.00001 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 45 3PZ -0.00216 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00037 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00020 0.00000 0.00000 0.00000 0.00000 53 2S -0.00193 -0.00003 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 -0.00009 0.00009 0.00000 0.00000 56 9 H 1S -0.00020 0.00000 0.00000 0.00000 0.00000 57 2S -0.00193 -0.00003 0.00000 0.00000 0.00000 31 32 33 34 35 31 4XZ 0.00039 32 4YZ 0.00000 0.00013 33 4 H 1S 0.00000 0.00000 0.21400 34 2S 0.00000 0.00000 0.10906 0.14491 35 5 H 1S 0.00000 0.00000 -0.00052 -0.00850 0.21421 36 2S 0.00000 0.00000 -0.00838 -0.02683 0.10806 37 6 C 1S 0.00000 0.00000 0.00000 0.00002 0.00000 38 2S 0.00000 0.00000 0.00000 -0.00038 0.00000 39 2PX 0.00000 0.00000 -0.00002 -0.00132 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00031 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 -0.00071 -0.00470 0.00009 43 3PX 0.00000 0.00000 -0.00096 -0.00511 0.00021 44 3PY 0.00000 0.00000 -0.00014 0.00054 0.00001 45 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 46 4XX 0.00000 0.00000 0.00000 -0.00008 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00006 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S -0.00001 0.00000 0.00001 0.00015 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00055 0.00000 55 2S 0.00000 0.00000 0.00068 0.00566 0.00000 56 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00001 0.00000 0.00001 0.00015 0.00000 36 37 38 39 40 36 2S 0.14018 37 6 C 1S 0.00000 2.05032 38 2S 0.00010 -0.01162 0.30057 39 2PX 0.00042 0.00000 0.00000 0.39167 40 2PY 0.00000 0.00000 0.00000 0.00000 0.40143 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00161 -0.03310 0.22783 0.00000 0.00000 43 3PX 0.00308 0.00000 0.00000 0.10711 0.00000 44 3PY 0.00005 0.00000 0.00000 0.00000 0.10735 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00001 -0.00134 -0.00258 0.00000 0.00000 47 4YY 0.00000 -0.00146 -0.00026 0.00000 0.00000 48 4ZZ 0.00000 -0.00147 0.00001 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 -0.00166 0.02716 0.02572 0.00812 53 2S -0.00017 -0.00067 0.01150 0.01571 0.00510 54 8 H 1S 0.00001 -0.00171 0.02784 0.00034 0.09687 55 2S 0.00000 -0.00073 0.01212 0.00015 0.05963 56 9 H 1S 0.00000 -0.00166 0.02716 0.02572 0.00812 57 2S -0.00017 -0.00067 0.01150 0.01572 0.00510 41 42 43 44 45 41 2PZ 0.40108 42 3S 0.00000 0.28410 43 3PX 0.00000 0.00000 0.09174 44 3PY 0.00000 0.00000 0.00000 0.08938 45 3PZ 0.10448 0.00000 0.00000 0.00000 0.08400 46 4XX 0.00000 -0.00113 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00009 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00022 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.06229 0.03248 0.01786 0.00548 0.04000 53 2S 0.04001 0.01003 0.01678 0.00530 0.03964 54 8 H 1S 0.00000 0.03555 0.00021 0.06384 0.00000 55 2S 0.00000 0.01123 0.00013 0.06106 0.00000 56 9 H 1S 0.06227 0.03248 0.01786 0.00548 0.03999 57 2S 0.04001 0.01002 0.01678 0.00531 0.03963 46 47 48 49 50 46 4XX 0.00093 47 4YY -0.00020 0.00175 48 4ZZ 0.00003 -0.00018 0.00110 49 4XY 0.00000 0.00000 0.00000 0.00058 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S -0.00024 -0.00078 0.00255 0.00043 0.00292 53 2S -0.00006 -0.00179 0.00251 0.00008 0.00070 54 8 H 1S -0.00097 0.00734 -0.00081 0.00003 0.00000 55 2S -0.00252 0.00621 -0.00216 0.00000 0.00000 56 9 H 1S -0.00024 -0.00078 0.00255 0.00043 0.00292 57 2S -0.00005 -0.00179 0.00251 0.00008 0.00070 51 52 53 54 55 51 4YZ 0.00037 52 7 H 1S 0.00082 0.21129 53 2S 0.00017 0.10842 0.14458 54 8 H 1S 0.00000 -0.00041 -0.00613 0.21157 55 2S 0.00000 -0.00592 -0.01613 0.10558 0.13689 56 9 H 1S 0.00082 -0.00041 -0.00698 -0.00041 -0.00592 57 2S 0.00017 -0.00698 -0.02157 -0.00613 -0.01613 56 57 56 9 H 1S 0.21129 57 2S 0.10842 0.14458 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.71170 3 2PX 0.74996 4 2PY 0.73868 5 2PZ 0.55188 6 3S 0.50374 7 3PX 0.16316 8 3PY 0.21265 9 3PZ 0.40942 10 4XX 0.00202 11 4YY 0.01272 12 4ZZ -0.02451 13 4XY 0.00925 14 4XZ 0.00723 15 4YZ 0.00130 16 2 H 1S 0.53299 17 2S 0.34175 18 3 C 1S 1.99170 19 2S 0.70160 20 2PX 0.75616 21 2PY 0.73326 22 2PZ 0.56925 23 3S 0.57916 24 3PX 0.25634 25 3PY 0.26520 26 3PZ 0.46951 27 4XX 0.00972 28 4YY 0.01306 29 4ZZ -0.02585 30 4XY 0.00894 31 4XZ 0.00340 32 4YZ 0.00118 33 4 H 1S 0.52914 34 2S 0.33854 35 5 H 1S 0.52959 36 2S 0.33391 37 6 C 1S 1.99183 38 2S 0.67819 39 2PX 0.70492 40 2PY 0.71585 41 2PZ 0.71356 42 3S 0.63865 43 3PX 0.31306 44 3PY 0.34567 45 3PZ 0.35390 46 4XX -0.00152 47 4YY 0.00707 48 4ZZ 0.00427 49 4XY 0.00492 50 4XZ 0.01121 51 4YZ 0.00264 52 7 H 1S 0.52361 53 2S 0.32073 54 8 H 1S 0.52594 55 2S 0.32153 56 9 H 1S 0.52361 57 2S 0.32074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734673 0.371040 0.701639 -0.034758 -0.026803 0.391687 2 H 0.371040 0.607058 -0.045589 0.006186 -0.008822 -0.058221 3 C 0.701639 -0.045589 4.986494 0.368729 0.367635 -0.040312 4 H -0.034758 0.006186 0.368729 0.577036 -0.044235 -0.012492 5 H -0.026803 -0.008822 0.367635 -0.044235 0.570511 0.005565 6 C 0.391687 -0.058221 -0.040312 -0.012492 0.005565 5.088137 7 H -0.031101 -0.000846 0.000023 0.000167 -0.000179 0.368119 8 H -0.034250 0.004781 -0.006007 0.006884 0.000009 0.373640 9 H -0.031100 -0.000846 0.000025 0.000167 -0.000179 0.368119 7 8 9 1 C -0.031101 -0.034250 -0.031100 2 H -0.000846 0.004781 -0.000846 3 C 0.000023 -0.006007 0.000025 4 H 0.000167 0.006884 0.000167 5 H -0.000179 0.000009 -0.000179 6 C 0.368119 0.373640 0.368119 7 H 0.572703 -0.028598 -0.035945 8 H -0.028598 0.559610 -0.028598 9 H -0.035945 -0.028598 0.572704 Mulliken atomic charges: 1 1 C -0.041028 2 H 0.125258 3 C -0.332637 4 H 0.132315 5 H 0.136498 6 C -0.484243 7 H 0.155655 8 H 0.152529 9 H 0.155653 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084230 2 H 0.000000 3 C -0.063824 4 H 0.000000 5 H 0.000000 6 C -0.020406 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087437 2 H -0.015472 3 C -0.105588 4 H 0.015536 5 H 0.018586 6 C 0.066940 7 H -0.025066 8 H -0.017308 9 H -0.025064 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071965 2 H 0.000000 3 C -0.071467 4 H 0.000000 5 H 0.000000 6 C -0.000498 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3444 Y= -0.0861 Z= 0.0000 Tot= 0.3550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9094 YY= -18.7131 ZZ= -21.2959 XY= 0.1262 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7301 YY= 0.9263 ZZ= -1.6564 XY= 0.1262 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8182 YYY= 0.2528 ZZZ= 0.0001 XYY= 0.5320 XXY= -0.7248 XXZ= 0.0000 XZZ= -2.2119 YZZ= -0.2410 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5652 YYYY= -50.3298 ZZZZ= -28.6750 XXXY= -0.7931 XXXZ= 0.0002 YYYX= 0.1061 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -39.7206 XXZZ= -35.9964 YYZZ= -14.5535 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.5154 N-N= 7.058045534804D+01 E-N=-4.133110499014D+02 KE= 1.166847287382D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18721 15.88083 2 (A)--O -10.18053 15.88205 3 (A)--O -10.17308 15.87958 4 (A)--O -0.77956 1.47172 5 (A)--O -0.68038 1.42673 6 (A)--O -0.55023 1.25214 7 (A)--O -0.46154 1.00519 8 (A)--O -0.41592 1.17236 9 (A)--O -0.40851 0.94512 10 (A)--O -0.36823 1.18861 11 (A)--O -0.34220 1.15313 12 (A)--O -0.24980 1.08490 13 (A)--V 0.02830 1.28124 14 (A)--V 0.11376 0.92785 15 (A)--V 0.13535 0.91261 16 (A)--V 0.15052 1.01792 17 (A)--V 0.17563 0.90554 18 (A)--V 0.18032 1.02820 19 (A)--V 0.19316 1.23701 20 (A)--V 0.28666 1.26368 21 (A)--V 0.37767 1.22130 22 (A)--V 0.49916 1.57741 23 (A)--V 0.52899 1.82345 24 (A)--V 0.53533 1.86616 25 (A)--V 0.60959 1.97580 26 (A)--V 0.63543 1.82494 27 (A)--V 0.65819 2.30289 28 (A)--V 0.67898 2.08773 29 (A)--V 0.73390 2.05139 30 (A)--V 0.77884 2.52731 31 (A)--V 0.85928 2.73842 32 (A)--V 0.87530 2.51631 33 (A)--V 0.89413 2.66498 34 (A)--V 0.91117 2.42338 35 (A)--V 0.94557 2.64992 36 (A)--V 0.96471 2.73629 37 (A)--V 1.12248 2.31802 38 (A)--V 1.22518 2.22485 39 (A)--V 1.33549 2.27026 40 (A)--V 1.40117 2.57316 41 (A)--V 1.52794 2.66820 42 (A)--V 1.72310 2.86321 43 (A)--V 1.77478 2.98449 44 (A)--V 1.88320 3.29453 45 (A)--V 1.96962 3.22363 46 (A)--V 2.03244 3.22789 47 (A)--V 2.08032 3.42077 48 (A)--V 2.21385 3.60906 49 (A)--V 2.31038 3.64186 50 (A)--V 2.32210 3.75222 51 (A)--V 2.44271 3.68812 52 (A)--V 2.48944 3.94179 53 (A)--V 2.76479 4.75871 54 (A)--V 2.85696 4.54786 55 (A)--V 4.10555 10.12440 56 (A)--V 4.20468 10.14374 57 (A)--V 4.39323 10.09913 Total kinetic energy from orbitals= 1.166847287382D+02 Exact polarizability: 43.381 4.104 31.925 0.000 0.000 18.946 Approx polarizability: 59.375 10.253 44.308 0.000 0.000 25.181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007019 0.000000149 0.000025511 2 1 -0.000018922 0.000000281 -0.000008640 3 6 0.000010536 -0.000000212 -0.000097463 4 1 -0.000004943 0.000000013 0.000048432 5 1 -0.000023629 -0.000000103 0.000026975 6 6 0.000081135 0.000000152 0.000064525 7 1 -0.000006245 0.000009789 -0.000018144 8 1 -0.000024717 0.000000104 -0.000022736 9 1 -0.000006196 -0.000010172 -0.000018460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097463 RMS 0.000031751 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) 0.000000( 10) 0.000026( 19) 2 H -0.000019( 2) 0.000000( 11) -0.000009( 20) 3 C 0.000011( 3) 0.000000( 12) -0.000097( 21) 4 H -0.000005( 4) 0.000000( 13) 0.000048( 22) 5 H -0.000024( 5) 0.000000( 14) 0.000027( 23) 6 C 0.000081( 6) 0.000000( 15) 0.000065( 24) 7 H -0.000006( 7) 0.000010( 16) -0.000018( 25) 8 H -0.000025( 8) 0.000000( 17) -0.000023( 26) 9 H -0.000006( 9) -0.000010( 18) -0.000018( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000097463 RMS 0.000031751 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553480 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907889728 A.U. after 9 cycles Convg = 0.5168D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.91D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18860 -10.17765 -10.17509 -0.77986 -0.67981 Alpha occ. eigenvalues -- -0.55122 -0.46254 -0.41632 -0.40568 -0.36699 Alpha occ. eigenvalues -- -0.34305 -0.25112 Alpha virt. eigenvalues -- 0.02683 0.11463 0.13498 0.14975 0.17999 Alpha virt. eigenvalues -- 0.18179 0.19096 0.28689 0.37515 0.49910 Alpha virt. eigenvalues -- 0.52997 0.53472 0.60953 0.63627 0.65675 Alpha virt. eigenvalues -- 0.67656 0.73555 0.77951 0.85616 0.87920 Alpha virt. eigenvalues -- 0.89365 0.91250 0.94592 0.96528 1.12043 Alpha virt. eigenvalues -- 1.22484 1.33649 1.40097 1.52691 1.72188 Alpha virt. eigenvalues -- 1.77609 1.88323 1.96830 2.03307 2.07979 Alpha virt. eigenvalues -- 2.21312 2.31231 2.32325 2.44160 2.48923 Alpha virt. eigenvalues -- 2.76359 2.85617 4.10455 4.20479 4.39353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.731425 0.370911 0.701389 -0.033406 -0.027003 0.392192 2 H 0.370911 0.607420 -0.047219 0.006224 -0.008925 -0.056796 3 C 0.701389 -0.047219 4.993608 0.367836 0.365568 -0.040305 4 H -0.033406 0.006224 0.367836 0.579842 -0.045729 -0.012293 5 H -0.027003 -0.008925 0.365568 -0.045729 0.584016 0.005586 6 C 0.392192 -0.056796 -0.040305 -0.012293 0.005586 5.084583 7 H -0.030707 -0.000923 0.000080 0.000162 -0.000181 0.369102 8 H -0.034904 0.004781 -0.006309 0.006862 0.000019 0.374230 9 H -0.030706 -0.000923 0.000081 0.000162 -0.000181 0.369102 7 8 9 1 C -0.030707 -0.034904 -0.030706 2 H -0.000923 0.004781 -0.000923 3 C 0.000080 -0.006309 0.000081 4 H 0.000162 0.006862 0.000162 5 H -0.000181 0.000019 -0.000181 6 C 0.369102 0.374230 0.369102 7 H 0.563542 -0.028232 -0.034493 8 H -0.028232 0.558382 -0.028232 9 H -0.034493 -0.028232 0.563542 Mulliken atomic charges: 1 1 C -0.039191 2 H 0.125450 3 C -0.334729 4 H 0.130341 5 H 0.126830 6 C -0.485400 7 H 0.161650 8 H 0.153402 9 H 0.161648 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086259 2 H 0.000000 3 C -0.077559 4 H 0.000000 5 H 0.000000 6 C -0.008700 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.097729 2 H -0.015494 3 C -0.112694 4 H 0.013549 5 H 0.010188 6 C 0.057497 7 H -0.017482 8 H -0.015813 9 H -0.017480 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082235 2 H 0.000000 3 C -0.088957 4 H 0.000000 5 H 0.000000 6 C 0.006722 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5530 Y= -0.1057 Z= 0.0000 Tot= 0.5630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9675 YY= -18.7148 ZZ= -21.2693 XY= 0.1234 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6830 YY= 0.9357 ZZ= -1.6187 XY= 0.1234 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6719 YYY= 0.2226 ZZZ= 0.0001 XYY= 0.3850 XXY= -0.7166 XXZ= 0.0000 XZZ= -2.3917 YZZ= -0.2711 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0783 YYYY= -50.3451 ZZZZ= -28.5823 XXXY= -0.7465 XXXZ= 0.0002 YYYX= 0.0639 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -39.7819 XXZZ= -35.8955 YYZZ= -14.5427 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.5221 N-N= 7.058045534804D+01 E-N=-4.133098740865D+02 KE= 1.166843093555D+02 Exact polarizability: 43.458 4.070 31.936 0.000 0.000 18.888 Approx polarizability: 59.478 10.204 44.324 0.000 0.000 25.117 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547147 0.000106371 0.000000173 2 1 -0.000011774 -0.000034504 0.000000281 3 6 0.000214542 0.000221539 -0.000000213 4 1 -0.000072750 -0.000026043 0.000000014 5 1 0.000172631 -0.000170355 -0.000000103 6 6 0.000120585 -0.000046155 0.000000105 7 1 0.000097091 -0.000004160 -0.000197397 8 1 -0.000070327 -0.000042890 0.000000112 9 1 0.000097149 -0.000003804 0.000197028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547147 RMS 0.000148081 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553480 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907377501 A.U. after 9 cycles Convg = 0.5139D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18583 -10.18343 -10.17109 -0.77937 -0.68094 Alpha occ. eigenvalues -- -0.54926 -0.46068 -0.41558 -0.41139 -0.36937 Alpha occ. eigenvalues -- -0.34126 -0.24849 Alpha virt. eigenvalues -- 0.02975 0.11189 0.13559 0.15172 0.17127 Alpha virt. eigenvalues -- 0.17910 0.19556 0.28650 0.38018 0.49919 Alpha virt. eigenvalues -- 0.52797 0.53581 0.60968 0.63464 0.65967 Alpha virt. eigenvalues -- 0.68138 0.73232 0.77818 0.86231 0.87140 Alpha virt. eigenvalues -- 0.89446 0.90988 0.94424 0.96533 1.12451 Alpha virt. eigenvalues -- 1.22547 1.33454 1.40134 1.52895 1.72433 Alpha virt. eigenvalues -- 1.77343 1.88312 1.97093 2.03179 2.08081 Alpha virt. eigenvalues -- 2.21457 2.30843 2.32097 2.44383 2.48965 Alpha virt. eigenvalues -- 2.76599 2.85774 4.10647 4.20458 4.39296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.738350 0.371170 0.701628 -0.036095 -0.026597 0.390952 2 H 0.371170 0.606712 -0.043971 0.006150 -0.008720 -0.059667 3 C 0.701628 -0.043971 4.979832 0.369612 0.369470 -0.040332 4 H -0.036095 0.006150 0.369612 0.574246 -0.042775 -0.012692 5 H -0.026597 -0.008720 0.369470 -0.042775 0.557371 0.005545 6 C 0.390952 -0.059667 -0.040332 -0.012692 0.005545 5.092230 7 H -0.031496 -0.000767 -0.000034 0.000173 -0.000177 0.367019 8 H -0.033587 0.004782 -0.005701 0.006910 0.000000 0.373022 9 H -0.031495 -0.000768 -0.000033 0.000173 -0.000177 0.367019 7 8 9 1 C -0.031496 -0.033587 -0.031495 2 H -0.000767 0.004782 -0.000768 3 C -0.000034 -0.005701 -0.000033 4 H 0.000173 0.006910 0.000173 5 H -0.000177 0.000000 -0.000177 6 C 0.367019 0.373022 0.367019 7 H 0.582045 -0.028966 -0.037441 8 H -0.028966 0.560831 -0.028966 9 H -0.037441 -0.028966 0.582046 Mulliken atomic charges: 1 1 C -0.042831 2 H 0.125078 3 C -0.330470 4 H 0.134298 5 H 0.146060 6 C -0.483096 7 H 0.149643 8 H 0.151676 9 H 0.149641 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082247 2 H 0.000000 3 C -0.050111 4 H 0.000000 5 H 0.000000 6 C -0.032136 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.077150 2 H -0.015398 3 C -0.098490 4 H 0.017558 5 H 0.026928 6 C 0.076305 7 H -0.032651 8 H -0.018754 9 H -0.032650 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061753 2 H 0.000000 3 C -0.054004 4 H 0.000000 5 H 0.000000 6 C -0.007749 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.0904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1362 Y= -0.0663 Z= 0.0000 Tot= 0.1515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8537 YY= -18.7115 ZZ= -21.3230 XY= 0.1291 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7757 YY= 0.9179 ZZ= -1.6936 XY= 0.1291 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9606 YYY= 0.2833 ZZZ= 0.0001 XYY= 0.6789 XXY= -0.7320 XXZ= 0.0000 XZZ= -2.0318 YZZ= -0.2109 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.0819 YYYY= -50.3148 ZZZZ= -28.7696 XXXY= -0.8376 XXXZ= 0.0002 YYYX= 0.1484 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -39.6618 XXZZ= -36.1009 YYZZ= -14.5648 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.5084 N-N= 7.058045534804D+01 E-N=-4.133120412063D+02 KE= 1.166851254080D+02 Exact polarizability: 43.311 4.136 31.911 0.000 0.000 19.005 Approx polarizability: 59.290 10.297 44.292 0.000 0.000 25.247 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000497440 -0.000164071 0.000000121 2 1 -0.000028827 0.000049532 0.000000283 3 6 -0.000177262 -0.000007419 -0.000000202 4 1 0.000068430 -0.000067372 0.000000008 5 1 -0.000187476 0.000107280 -0.000000106 6 6 0.000069291 -0.000079111 0.000000192 7 1 -0.000131588 0.000034573 0.000227339 8 1 0.000021538 0.000091738 0.000000097 9 1 -0.000131545 0.000034849 -0.000227732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497440 RMS 0.000139512 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553480 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907677168 A.U. after 9 cycles Convg = 0.3010D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 6.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18672 -10.18120 -10.17308 -0.77953 -0.68070 Alpha occ. eigenvalues -- -0.55011 -0.46127 -0.41667 -0.40882 -0.36859 Alpha occ. eigenvalues -- -0.34207 -0.24963 Alpha virt. eigenvalues -- 0.02851 0.11395 0.13448 0.15029 0.17595 Alpha virt. eigenvalues -- 0.17937 0.19402 0.28619 0.37696 0.49957 Alpha virt. eigenvalues -- 0.52848 0.53488 0.61052 0.63481 0.65877 Alpha virt. eigenvalues -- 0.67843 0.73397 0.77905 0.85844 0.87527 Alpha virt. eigenvalues -- 0.89593 0.91073 0.94519 0.96353 1.12309 Alpha virt. eigenvalues -- 1.22525 1.33509 1.40111 1.52812 1.72298 Alpha virt. eigenvalues -- 1.77482 1.88320 1.96970 2.03232 2.08030 Alpha virt. eigenvalues -- 2.21354 2.30998 2.32157 2.44290 2.48947 Alpha virt. eigenvalues -- 2.76498 2.85712 4.10564 4.20434 4.39329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.729699 0.372845 0.701727 -0.035558 -0.025471 0.392542 2 H 0.372845 0.593309 -0.044537 0.006183 -0.008634 -0.057281 3 C 0.701727 -0.044537 4.989491 0.366766 0.367993 -0.041116 4 H -0.035558 0.006183 0.366766 0.589949 -0.045016 -0.012838 5 H -0.025471 -0.008634 0.367993 -0.045016 0.565674 0.005554 6 C 0.392542 -0.057281 -0.041116 -0.012838 0.005554 5.089457 7 H -0.030669 -0.000865 0.000057 0.000169 -0.000177 0.368519 8 H -0.034623 0.004775 -0.006229 0.007121 0.000009 0.371356 9 H -0.030668 -0.000866 0.000058 0.000169 -0.000177 0.368520 7 8 9 1 C -0.030669 -0.034623 -0.030668 2 H -0.000865 0.004775 -0.000866 3 C 0.000057 -0.006229 0.000058 4 H 0.000169 0.007121 0.000169 5 H -0.000177 0.000009 -0.000177 6 C 0.368519 0.371356 0.368520 7 H 0.569254 -0.029225 -0.035376 8 H -0.029225 0.572292 -0.029225 9 H -0.035376 -0.029225 0.569253 Mulliken atomic charges: 1 1 C -0.039823 2 H 0.135071 3 C -0.334208 4 H 0.123055 5 H 0.140244 6 C -0.484713 7 H 0.158313 8 H 0.143748 9 H 0.158312 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095248 2 H 0.000000 3 C -0.070909 4 H 0.000000 5 H 0.000000 6 C -0.024339 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087595 2 H -0.007276 3 C -0.107669 4 H 0.008435 5 H 0.021124 6 C 0.067936 7 H -0.022980 8 H -0.024186 9 H -0.022978 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080319 2 H 0.000000 3 C -0.078110 4 H 0.000000 5 H 0.000000 6 C -0.002208 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3642 Y= -0.2395 Z= 0.0000 Tot= 0.4359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9150 YY= -18.7327 ZZ= -21.2849 XY= 0.1088 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7292 YY= 0.9115 ZZ= -1.6407 XY= 0.1088 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7699 YYY= -0.2434 ZZZ= 0.0001 XYY= 0.5284 XXY= -0.9819 XXZ= 0.0000 XZZ= -2.2557 YZZ= -0.3100 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.3709 YYYY= -50.3669 ZZZZ= -28.6363 XXXY= -0.8670 XXXZ= 0.0002 YYYX= 0.0365 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -39.8793 XXZZ= -35.9642 YYZZ= -14.5539 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.5150 N-N= 7.058045534804D+01 E-N=-4.133085226120D+02 KE= 1.166843161866D+02 Exact polarizability: 43.346 4.116 31.964 0.000 0.000 18.922 Approx polarizability: 59.335 10.266 44.377 0.000 0.000 25.152 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020831 -0.000295862 0.000000159 2 1 -0.000049914 0.000279585 0.000000281 3 6 0.000119662 -0.000089111 -0.000000206 4 1 -0.000061682 0.000193748 0.000000008 5 1 -0.000119557 -0.000040039 -0.000000107 6 6 0.000031872 -0.000195260 0.000000140 7 1 0.000030219 -0.000079992 -0.000084764 8 1 0.000039941 0.000306573 0.000000081 9 1 0.000030290 -0.000079643 0.000084408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306573 RMS 0.000123489 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553480 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907549149 A.U. after 9 cycles Convg = 0.2823D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18772 -10.17987 -10.17310 -0.77963 -0.68009 Alpha occ. eigenvalues -- -0.55038 -0.46184 -0.41518 -0.40821 -0.36786 Alpha occ. eigenvalues -- -0.34233 -0.24999 Alpha virt. eigenvalues -- 0.02807 0.11303 0.13625 0.15088 0.17530 Alpha virt. eigenvalues -- 0.18092 0.19287 0.28719 0.37836 0.49874 Alpha virt. eigenvalues -- 0.52949 0.53575 0.60866 0.63605 0.65761 Alpha virt. eigenvalues -- 0.67952 0.73382 0.77862 0.86007 0.87533 Alpha virt. eigenvalues -- 0.89205 0.91183 0.94597 0.96598 1.12186 Alpha virt. eigenvalues -- 1.22511 1.33589 1.40122 1.52774 1.72321 Alpha virt. eigenvalues -- 1.77471 1.88317 1.96952 2.03255 2.08033 Alpha virt. eigenvalues -- 2.21414 2.31076 2.32262 2.44251 2.48939 Alpha virt. eigenvalues -- 2.76459 2.85678 4.10543 4.20500 4.39316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.739824 0.369013 0.701550 -0.033964 -0.028146 0.390803 2 H 0.369013 0.621189 -0.046666 0.006190 -0.009017 -0.059178 3 C 0.701550 -0.046666 4.983664 0.370484 0.367262 -0.039503 4 H -0.033964 0.006190 0.370484 0.564435 -0.043463 -0.012159 5 H -0.028146 -0.009017 0.367262 -0.043463 0.575380 0.005577 6 C 0.390803 -0.059178 -0.039503 -0.012159 0.005577 5.087055 7 H -0.031534 -0.000825 -0.000010 0.000166 -0.000181 0.367712 8 H -0.033865 0.004787 -0.005799 0.006656 0.000010 0.375705 9 H -0.031533 -0.000826 -0.000008 0.000166 -0.000181 0.367712 7 8 9 1 C -0.031534 -0.033865 -0.031533 2 H -0.000825 0.004787 -0.000826 3 C -0.000010 -0.005799 -0.000008 4 H 0.000166 0.006656 0.000166 5 H -0.000181 0.000010 -0.000181 6 C 0.367712 0.375705 0.367712 7 H 0.576154 -0.027973 -0.036519 8 H -0.027973 0.547205 -0.027973 9 H -0.036519 -0.027973 0.576157 Mulliken atomic charges: 1 1 C -0.042147 2 H 0.115335 3 C -0.330974 4 H 0.141490 5 H 0.132759 6 C -0.483724 7 H 0.153009 8 H 0.161248 9 H 0.153006 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073187 2 H 0.000000 3 C -0.056725 4 H 0.000000 5 H 0.000000 6 C -0.016462 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087318 2 H -0.023720 3 C -0.103501 4 H 0.022599 5 H 0.016085 6 C 0.065889 7 H -0.027104 8 H -0.010462 9 H -0.027104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063598 2 H 0.000000 3 C -0.064817 4 H 0.000000 5 H 0.000000 6 C 0.001219 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3247 Y= 0.0672 Z= 0.0000 Tot= 0.3316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9037 YY= -18.6960 ZZ= -21.3070 XY= 0.1437 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7319 YY= 0.9395 ZZ= -1.6714 XY= 0.1437 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8660 YYY= 0.7486 ZZZ= 0.0001 XYY= 0.5353 XXY= -0.4687 XXZ= 0.0000 XZZ= -2.1682 YZZ= -0.1722 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.7598 YYYY= -50.3092 ZZZZ= -28.7139 XXXY= -0.7195 XXXZ= 0.0001 YYYX= 0.1757 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0000 XXYY= -39.5655 XXZZ= -36.0286 YYZZ= -14.5545 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= 0.5158 N-N= 7.058045534804D+01 E-N=-4.133133300687D+02 KE= 1.166851158784D+02 Exact polarizability: 43.413 4.092 31.886 0.000 0.000 18.969 Approx polarizability: 59.416 10.240 44.247 0.000 0.000 25.210 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004591 0.000264728 0.000000134 2 1 0.000013294 -0.000296391 0.000000283 3 6 -0.000097772 0.000271260 -0.000000208 4 1 0.000051787 -0.000261874 0.000000014 5 1 0.000076010 -0.000016672 -0.000000102 6 6 0.000126112 0.000045411 0.000000160 7 1 -0.000042537 0.000113914 0.000106106 8 1 -0.000088979 -0.000234572 0.000000127 9 1 -0.000042507 0.000114197 -0.000106514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296391 RMS 0.000129347 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553435 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907589976 A.U. after 8 cycles Convg = 0.2293D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18721 -10.18054 -10.17308 -0.77957 -0.68039 Alpha occ. eigenvalues -- -0.55023 -0.46155 -0.41592 -0.40852 -0.36823 Alpha occ. eigenvalues -- -0.34220 -0.24980 Alpha virt. eigenvalues -- 0.02829 0.11370 0.13535 0.15042 0.17555 Alpha virt. eigenvalues -- 0.18054 0.19316 0.28665 0.37766 0.49916 Alpha virt. eigenvalues -- 0.52896 0.53535 0.60956 0.63545 0.65817 Alpha virt. eigenvalues -- 0.67901 0.73391 0.77884 0.85928 0.87525 Alpha virt. eigenvalues -- 0.89414 0.91118 0.94559 0.96472 1.12249 Alpha virt. eigenvalues -- 1.22518 1.33549 1.40117 1.52794 1.72310 Alpha virt. eigenvalues -- 1.77477 1.88319 1.96962 2.03244 2.08032 Alpha virt. eigenvalues -- 2.21385 2.31037 2.32210 2.44271 2.48944 Alpha virt. eigenvalues -- 2.76479 2.85695 4.10554 4.20468 4.39323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734700 0.371040 0.701627 -0.034759 -0.026804 0.391682 2 H 0.371040 0.607054 -0.045590 0.006186 -0.008822 -0.058219 3 C 0.701627 -0.045590 4.986516 0.368729 0.367633 -0.040314 4 H -0.034759 0.006186 0.368729 0.577033 -0.044235 -0.012491 5 H -0.026804 -0.008822 0.367633 -0.044235 0.570508 0.005565 6 C 0.391682 -0.058219 -0.040314 -0.012491 0.005565 5.088253 7 H -0.031655 -0.000852 0.000044 0.000172 -0.000181 0.366100 8 H -0.034250 0.004781 -0.006007 0.006883 0.000009 0.373649 9 H -0.030550 -0.000841 0.000006 0.000163 -0.000177 0.369991 7 8 9 1 C -0.031655 -0.034250 -0.030550 2 H -0.000852 0.004781 -0.000841 3 C 0.000044 -0.006007 0.000006 4 H 0.000172 0.006883 0.000163 5 H -0.000181 0.000009 -0.000177 6 C 0.366100 0.373649 0.369991 7 H 0.583847 -0.029378 -0.035941 8 H -0.029378 0.559602 -0.027826 9 H -0.035941 -0.027826 0.561751 Mulliken atomic charges: 1 1 C -0.041031 2 H 0.125263 3 C -0.332643 4 H 0.132319 5 H 0.136502 6 C -0.484216 7 H 0.147845 8 H 0.152538 9 H 0.163423 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084233 2 H 0.000000 3 C -0.063822 4 H 0.000000 5 H 0.000000 6 C -0.020410 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087426 2 H -0.015452 3 C -0.105620 4 H 0.015551 5 H 0.018603 6 C 0.066929 7 H -0.031592 8 H -0.017291 9 H -0.018553 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071973 2 H 0.000000 3 C -0.071466 4 H 0.000000 5 H 0.000000 6 C -0.000507 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3443 Y= -0.0860 Z= -0.0910 Tot= 0.3663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9097 YY= -18.7131 ZZ= -21.2962 XY= 0.1261 XZ= 0.0631 YZ= 0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7300 YY= 0.9266 ZZ= -1.6565 XY= 0.1261 XZ= 0.0631 YZ= 0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8195 YYY= 0.2529 ZZZ= -0.1593 XYY= 0.5321 XXY= -0.7246 XXZ= -0.2403 XZZ= -2.2113 YZZ= -0.2410 YYZ= -0.0470 XYZ= -0.0174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5682 YYYY= -50.3295 ZZZZ= -28.6763 XXXY= -0.7936 XXXZ= 0.3270 YYYX= 0.1059 YYYZ= 0.0087 ZZZX= 0.1704 ZZZY= 0.0168 XXYY= -39.7208 XXZZ= -35.9979 YYZZ= -14.5537 XXYZ= 0.0209 YYXZ= 0.0270 ZZXY= 0.5152 N-N= 7.058045534350D+01 E-N=-4.133109932434D+02 KE= 1.166847159604D+02 Exact polarizability: 43.380 4.104 31.923 -0.059 -0.024 18.946 Approx polarizability: 59.376 10.254 44.308 -0.056 -0.029 25.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007591 -0.000027131 0.000307034 2 1 -0.000018938 0.000008236 -0.000208585 3 6 0.000012009 0.000098453 0.000582759 4 1 -0.000005444 -0.000047862 -0.000245326 5 1 -0.000023537 -0.000027362 -0.000273877 6 6 0.000086919 -0.000060755 -0.000284426 7 1 -0.000160498 -0.000101784 0.000143728 8 1 -0.000025280 0.000023100 -0.000126460 9 1 0.000142361 0.000135106 0.000105153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582759 RMS 0.000176690 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5804553480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 70.5804553526 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= 1993761. SCF Done: E(RB+HF-LYP) = -117.907589996 A.U. after 8 cycles Convg = 0.2293D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 1797368. 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. Inv2: IOpt= 1 Iter= 1 AM= 5.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 31.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18721 -10.18054 -10.17308 -0.77957 -0.68039 Alpha occ. eigenvalues -- -0.55023 -0.46155 -0.41592 -0.40852 -0.36823 Alpha occ. eigenvalues -- -0.34220 -0.24980 Alpha virt. eigenvalues -- 0.02829 0.11370 0.13535 0.15042 0.17555 Alpha virt. eigenvalues -- 0.18054 0.19316 0.28665 0.37766 0.49916 Alpha virt. eigenvalues -- 0.52896 0.53535 0.60956 0.63545 0.65817 Alpha virt. eigenvalues -- 0.67901 0.73391 0.77884 0.85928 0.87525 Alpha virt. eigenvalues -- 0.89414 0.91118 0.94559 0.96472 1.12249 Alpha virt. eigenvalues -- 1.22518 1.33549 1.40117 1.52794 1.72310 Alpha virt. eigenvalues -- 1.77477 1.88319 1.96962 2.03244 2.08032 Alpha virt. eigenvalues -- 2.21385 2.31037 2.32210 2.44271 2.48944 Alpha virt. eigenvalues -- 2.76479 2.85695 4.10554 4.20468 4.39323 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.734700 0.371040 0.701627 -0.034759 -0.026804 0.391682 2 H 0.371040 0.607054 -0.045590 0.006186 -0.008822 -0.058219 3 C 0.701627 -0.045590 4.986516 0.368729 0.367633 -0.040314 4 H -0.034759 0.006186 0.368729 0.577033 -0.044235 -0.012491 5 H -0.026804 -0.008822 0.367633 -0.044235 0.570507 0.005565 6 C 0.391682 -0.058219 -0.040314 -0.012491 0.005565 5.088253 7 H -0.030551 -0.000840 0.000004 0.000163 -0.000177 0.369991 8 H -0.034250 0.004781 -0.006007 0.006883 0.000009 0.373648 9 H -0.031654 -0.000853 0.000045 0.000172 -0.000181 0.366100 7 8 9 1 C -0.030551 -0.034250 -0.031654 2 H -0.000840 0.004781 -0.000853 3 C 0.000004 -0.006007 0.000045 4 H 0.000163 0.006883 0.000172 5 H -0.000177 0.000009 -0.000181 6 C 0.369991 0.373648 0.366100 7 H 0.561750 -0.027826 -0.035941 8 H -0.027826 0.559604 -0.029379 9 H -0.035941 -0.029379 0.583847 Mulliken atomic charges: 1 1 C -0.041031 2 H 0.125263 3 C -0.332643 4 H 0.132319 5 H 0.136502 6 C -0.484216 7 H 0.163426 8 H 0.152536 9 H 0.147844 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084232 2 H 0.000000 3 C -0.063822 4 H 0.000000 5 H 0.000000 6 C -0.020410 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.087426 2 H -0.015452 3 C -0.105620 4 H 0.015551 5 H 0.018603 6 C 0.066929 7 H -0.018554 8 H -0.017292 9 H -0.031589 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071974 2 H 0.000000 3 C -0.071467 4 H 0.000000 5 H 0.000000 6 C -0.000507 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.1132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3443 Y= -0.0860 Z= 0.0910 Tot= 0.3663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9097 YY= -18.7131 ZZ= -21.2962 XY= 0.1261 XZ= -0.0631 YZ= -0.0068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7300 YY= 0.9266 ZZ= -1.6565 XY= 0.1261 XZ= -0.0631 YZ= -0.0068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8195 YYY= 0.2529 ZZZ= 0.1596 XYY= 0.5322 XXY= -0.7246 XXZ= 0.2404 XZZ= -2.2114 YZZ= -0.2409 YYZ= 0.0468 XYZ= 0.0173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5683 YYYY= -50.3295 ZZZZ= -28.6763 XXXY= -0.7937 XXXZ= -0.3267 YYYX= 0.1059 YYYZ= -0.0089 ZZZX= -0.1708 ZZZY= -0.0167 XXYY= -39.7208 XXZZ= -35.9978 YYZZ= -14.5537 XXYZ= -0.0206 YYXZ= -0.0267 ZZXY= 0.5152 N-N= 7.058045535258D+01 E-N=-4.133109934618D+02 KE= 1.166847159162D+02 Exact polarizability: 43.380 4.104 31.923 0.059 0.024 18.946 Approx polarizability: 59.376 10.254 44.308 0.056 0.029 25.182 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007602 -0.000027126 -0.000306739 2 1 -0.000018943 0.000008240 0.000209149 3 6 0.000012021 0.000098445 -0.000583173 4 1 -0.000005448 -0.000047857 0.000245347 5 1 -0.000023543 -0.000027359 0.000273668 6 6 0.000086924 -0.000060759 0.000284721 7 1 0.000142308 0.000134761 -0.000105581 8 1 -0.000025269 0.000023151 0.000126668 9 1 -0.000160448 -0.000101495 -0.000144059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583173 RMS 0.000176759 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= 2 J= 1 Difference= 4.7500518397D-04 Isotropic polarizability= 31.42 Bohr**3. 1 2 3 1 0.433808D+02 2 0.410401D+01 0.319238D+02 3 -0.349102D-04 -0.174385D-04 0.189456D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 2.3123616536D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 16 D= 5.0697270165D-04 Max difference in off-diagonal hyperpolarizabilities= 2.5467632329D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.388826D+02 K= 2 block: 1 2 1 -0.175419D+02 2 0.644032D+01 0.205498D+02 K= 3 block: 1 2 3 1 -0.106289D-02 2 -0.165787D-02 -0.376510D-02 3 -0.309958D+02 -0.125232D+02 0.504848D-02 Full mass-weighted force constant matrix: Low frequencies --- -16.8444 -13.6590 0.0006 0.0011 0.0015 16.4497 Low frequencies --- 210.5562 424.0316 588.7863 Diagonal vibrational polarizability: 0.5004078 0.3397401 2.6377005 Diagonal vibrational hyperpolarizability: -5.1717930 -1.7574827 -0.0004553 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 -- 210.5437 424.0309 588.7852 Red. masses -- 1.1619 1.9628 1.2004 Frc consts -- 0.0303 0.2079 0.2452 IR Inten -- 0.4488 0.9586 9.8698 Raman Activ -- 2.1941 1.2621 13.3844 Depolar (P) -- 0.7500 0.4117 0.7500 Depolar (U) -- 0.8571 0.5833 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.24 -0.04 0.19 0.00 0.00 0.00 -0.37 3 6 0.00 0.00 0.07 0.15 -0.06 0.00 0.00 0.00 -0.03 4 1 0.00 0.00 0.23 0.55 -0.07 0.00 0.00 0.00 0.43 5 1 0.00 0.00 0.05 -0.03 -0.41 0.00 0.00 0.00 -0.65 6 6 0.00 0.00 0.01 -0.14 -0.06 0.00 0.00 0.00 -0.01 7 1 0.26 0.39 0.33 -0.03 -0.27 -0.01 -0.25 0.15 -0.12 8 1 0.00 0.00 -0.47 -0.50 -0.04 0.00 0.00 0.00 -0.23 9 1 -0.26 -0.39 0.33 -0.03 -0.27 0.01 0.25 -0.15 -0.12 4 5 6 A A A Frequencies -- 932.7902 936.4932 955.6787 Red. masses -- 2.4285 1.3403 1.1539 Frc consts -- 1.2450 0.6926 0.6209 IR Inten -- 1.7771 38.3102 4.1818 Raman Activ -- 4.9962 0.3936 0.4092 Depolar (P) -- 0.2178 0.7500 0.5282 Depolar (U) -- 0.3577 0.8571 0.6913 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 2 1 0.11 -0.12 0.00 0.00 0.00 0.03 0.41 0.00 0.00 3 6 0.18 -0.03 0.00 0.00 0.00 0.17 -0.01 0.07 0.00 4 1 -0.29 -0.01 0.00 0.00 0.00 -0.67 0.43 0.06 0.00 5 1 0.45 0.48 0.00 0.00 0.00 -0.72 -0.20 -0.30 0.00 6 6 -0.26 0.06 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 7 1 -0.33 0.23 0.01 0.03 -0.01 0.01 -0.19 0.29 0.04 8 1 -0.10 0.06 0.00 0.00 0.00 0.02 0.48 -0.09 0.00 9 1 -0.33 0.23 -0.01 -0.03 0.01 0.01 -0.19 0.29 -0.04 7 8 9 A A A Frequencies -- 1035.2150 1081.7530 1203.1589 Red. masses -- 1.0481 1.5232 1.8066 Frc consts -- 0.6618 1.0502 1.5408 IR Inten -- 10.4925 0.4854 0.3389 Raman Activ -- 0.4195 0.4424 3.8282 Depolar (P) -- 0.7500 0.7500 0.7486 Depolar (U) -- 0.8571 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.15 -0.09 0.17 0.00 2 1 0.00 0.00 0.73 0.00 0.00 -0.36 -0.36 0.16 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00 4 1 0.00 0.00 0.50 0.00 0.00 -0.01 -0.35 -0.05 0.00 5 1 0.00 0.00 -0.38 0.00 0.00 -0.08 0.26 0.30 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.15 0.02 -0.15 0.00 7 1 0.17 -0.08 0.04 0.56 -0.16 0.17 -0.04 0.20 0.08 8 1 0.00 0.00 0.05 0.00 0.00 0.31 0.59 -0.18 0.00 9 1 -0.17 0.08 0.04 -0.56 0.16 0.17 -0.04 0.20 -0.08 10 11 12 A A A Frequencies -- 1338.1724 1434.9888 1473.4202 Red. masses -- 1.2468 1.2043 1.2235 Frc consts -- 1.3154 1.4611 1.5649 IR Inten -- 0.3266 0.8267 0.7766 Raman Activ -- 18.6579 8.3857 27.7258 Depolar (P) -- 0.4683 0.7048 0.5410 Depolar (U) -- 0.6379 0.8269 0.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.03 0.03 0.00 -0.11 -0.01 0.00 2 1 0.87 0.12 0.00 -0.07 0.03 0.00 0.26 0.00 0.00 3 6 -0.04 -0.11 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 4 1 -0.43 -0.11 0.00 -0.25 -0.01 0.00 0.54 -0.03 0.00 5 1 -0.01 -0.03 0.00 -0.12 -0.21 0.00 0.32 0.56 0.00 6 6 0.00 0.03 0.00 0.11 -0.06 0.00 0.08 0.01 0.00 7 1 0.06 -0.04 0.01 -0.41 0.31 -0.19 -0.22 -0.07 -0.21 8 1 -0.03 0.03 0.00 -0.51 -0.02 0.00 -0.08 0.01 0.00 9 1 0.06 -0.04 -0.01 -0.41 0.31 0.19 -0.22 -0.07 0.21 13 14 15 A A A Frequencies -- 1509.5019 1524.0096 1738.4320 Red. masses -- 1.0453 1.0538 4.3440 Frc consts -- 1.4034 1.4420 7.7349 IR Inten -- 6.0976 10.0061 9.7762 Raman Activ -- 17.4288 15.9105 11.6240 Depolar (P) -- 0.7500 0.7150 0.0929 Depolar (U) -- 0.8571 0.8338 0.1700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.01 0.00 0.38 0.15 0.00 2 1 0.00 0.00 -0.04 -0.06 0.01 0.00 -0.37 0.17 0.00 3 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.32 -0.17 0.00 4 1 0.00 0.00 -0.01 -0.21 0.02 0.00 0.43 -0.23 0.00 5 1 0.00 0.00 0.00 -0.09 -0.20 0.00 -0.04 0.44 0.00 6 6 0.00 0.00 0.06 0.00 0.05 0.00 -0.06 0.00 0.00 7 1 0.13 -0.47 -0.05 -0.31 -0.38 -0.34 -0.16 -0.01 -0.07 8 1 0.00 0.00 -0.72 0.43 0.01 0.00 0.19 -0.01 0.00 9 1 -0.13 0.47 -0.05 -0.31 -0.38 0.34 -0.16 -0.01 0.07 16 17 18 A A A Frequencies -- 3032.4923 3079.1437 3117.0168 Red. masses -- 1.0374 1.1000 1.0986 Frc consts -- 5.6206 6.1445 6.2887 IR Inten -- 27.1627 27.0717 10.1200 Raman Activ -- 146.6391 98.6381 85.8642 Depolar (P) -- 0.0379 0.7500 0.6982 Depolar (U) -- 0.0731 0.8571 0.8223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.31 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 6 6 0.05 0.00 0.00 0.00 0.00 0.09 0.03 0.08 0.00 7 1 -0.32 -0.18 0.52 0.37 0.21 -0.56 -0.14 -0.06 0.23 8 1 0.03 0.42 0.00 0.00 0.00 0.02 -0.05 -0.86 0.00 9 1 -0.32 -0.18 -0.52 -0.37 -0.21 -0.56 -0.14 -0.06 -0.23 19 20 21 A A A Frequencies -- 3145.0167 3156.3413 3234.5099 Red. masses -- 1.0807 1.0710 1.1154 Frc consts -- 6.2980 6.2864 6.8753 IR Inten -- 38.5375 3.8159 23.7890 Raman Activ -- 20.4593 138.9602 65.1901 Depolar (P) -- 0.4649 0.1229 0.6245 Depolar (U) -- 0.6348 0.2189 0.7688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.01 0.03 0.00 0.00 0.01 0.00 2 1 -0.03 0.86 0.00 0.01 -0.36 0.00 0.00 -0.12 0.00 3 6 -0.02 -0.01 0.00 -0.05 -0.05 0.00 -0.06 0.08 0.00 4 1 0.00 0.24 0.00 0.01 0.76 0.00 -0.02 -0.59 0.00 5 1 0.28 -0.15 0.00 0.46 -0.26 0.00 0.70 -0.36 0.00 6 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.02 -0.08 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 0.01 0.26 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 9 1 0.05 0.02 0.08 -0.02 -0.01 -0.03 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 38.58395 195.20290 222.62819 X 1.00000 -0.00304 0.00000 Y 0.00304 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.24481 0.44371 0.38905 Rotational constants (GHZ): 46.77440 9.24546 8.10653 Zero-point vibrational energy 210252.6 (Joules/Mol) 50.25158 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.93 610.09 847.13 1342.08 1347.40 (Kelvin) 1375.01 1489.44 1556.40 1731.08 1925.33 2064.63 2119.92 2171.83 2192.71 2501.21 4363.07 4430.20 4484.69 4524.97 4541.27 4653.73 Zero-point correction= 0.080081 (Hartree/Particle) Thermal correction to Energy= 0.084157 Thermal correction to Enthalpy= 0.085101 Thermal correction to Gibbs Free Energy= 0.055079 Sum of electronic and zero-point Energies= -117.827475 Sum of electronic and thermal Energies= -117.823399 Sum of electronic and thermal Enthalpies= -117.822455 Sum of electronic and thermal Free Energies= -117.852477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.809 12.917 63.188 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.044 Vibrational 51.032 6.955 4.009 Vibration 1 0.643 1.825 2.039 Vibration 2 0.786 1.418 0.878 Vibration 3 0.946 1.056 0.469 Q Log10(Q) Ln(Q) Total Bot 0.463033D-25 -25.334388 -58.334584 Total V=0 0.316400D+12 11.500236 26.480273 Vib (Bot) 0.294763D-36 -36.530528 -84.114648 Vib (Bot) 1 0.943144D+00 -0.025422 -0.058537 Vib (Bot) 2 0.412817D+00 -0.384243 -0.884751 Vib (Bot) 3 0.256527D+00 -0.590867 -1.360521 Vib (V=0) 0.201417D+01 0.304097 0.700208 Vib (V=0) 1 0.156748D+01 0.195203 0.449471 Vib (V=0) 2 0.114840D+01 0.060092 0.138366 Vib (V=0) 3 0.106197D+01 0.026111 0.060122 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.146583D+05 4.166083 9.592761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007019 0.000000149 0.000025511 2 1 -0.000018922 0.000000281 -0.000008640 3 6 0.000010536 -0.000000212 -0.000097463 4 1 -0.000004943 0.000000013 0.000048432 5 1 -0.000023629 -0.000000103 0.000026975 6 6 0.000081135 0.000000152 0.000064525 7 1 -0.000006245 0.000009789 -0.000018144 8 1 -0.000024717 0.000000104 -0.000022736 9 1 -0.000006196 -0.000010172 -0.000018460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097463 RMS 0.000031751 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000007( 1) 0.000000( 10) 0.000026( 19) 2 H -0.000019( 2) 0.000000( 11) -0.000009( 20) 3 C 0.000011( 3) 0.000000( 12) -0.000097( 21) 4 H -0.000005( 4) 0.000000( 13) 0.000048( 22) 5 H -0.000024( 5) 0.000000( 14) 0.000027( 23) 6 C 0.000081( 6) 0.000000( 15) 0.000065( 24) 7 H -0.000006( 7) 0.000010( 16) -0.000018( 25) 8 H -0.000025( 8) 0.000000( 17) -0.000023( 26) 9 H -0.000006( 9) -0.000010( 18) -0.000018( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000097463 RMS 0.000031751 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 --- 0.00210 0.01297 0.01838 0.04506 0.04799 Eigenvalues --- 0.06712 0.07878 0.09013 0.10713 0.11008 Eigenvalues --- 0.14858 0.16536 0.19827 0.25894 0.41908 Eigenvalues --- 0.58865 0.71482 0.75132 0.79219 0.95321 Eigenvalues --- 1.48545 Angle between quadratic step and forces= 54.11 degrees. Linear search not attempted -- first point. TrRot= 0.000037 0.000002 -0.000011 -0.000001 0.000012 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.25787 -0.00001 0.00000 0.00006 0.00011 0.25797 Y1 0.00004 0.00000 0.00000 0.00003 0.00003 0.00007 Z1 0.85944 0.00003 0.00000 -0.00002 -0.00004 0.85941 X2 0.32737 -0.00002 0.00000 -0.00010 -0.00003 0.32734 Y2 0.00015 0.00000 0.00000 0.00008 0.00008 0.00023 Z2 2.92031 -0.00001 0.00000 -0.00005 -0.00006 2.92025 X3 2.42216 0.00001 0.00000 -0.00001 0.00002 2.42218 Y3 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 Z3 -0.43062 -0.00010 0.00000 -0.00016 -0.00020 -0.43081 X4 2.45244 0.00000 0.00000 0.00003 0.00004 2.45248 Y4 -0.00017 0.00000 0.00000 -0.00007 -0.00007 -0.00024 Z4 -2.48747 0.00005 0.00000 0.00000 -0.00005 -2.48752 X5 4.24642 -0.00002 0.00000 -0.00029 -0.00025 4.24617 Y5 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 Z5 0.51264 0.00003 0.00000 0.00034 0.00027 0.51292 X6 -2.33570 0.00008 0.00000 0.00017 0.00021 -2.33549 Y6 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 Z6 -0.29424 0.00006 0.00000 0.00013 0.00015 -0.29409 X7 -3.42301 -0.00001 0.00000 0.00002 0.00006 -3.42295 Y7 1.66387 0.00001 0.00000 -0.00001 0.00000 1.66386 Z7 0.30422 -0.00002 0.00000 -0.00002 0.00001 0.30423 X8 -2.24603 -0.00002 0.00000 -0.00032 -0.00031 -2.24634 Y8 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00015 Z8 -2.36185 -0.00002 0.00000 0.00003 0.00005 -2.36181 X9 -3.42316 -0.00001 0.00000 0.00011 0.00015 -3.42300 Y9 -1.66360 -0.00001 0.00000 -0.00010 -0.00009 -1.66369 Z9 0.30463 -0.00002 0.00000 -0.00016 -0.00013 0.30450 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-3.198501D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6|PCUSER|10-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Propene (CH2=CHCH3)||0,1|C,0.136457 8878,0.000020578,0.4547967308|H,0.173237664,0.0000808234,1.5453617566| C,1.2817503338,-0.0000262629,-0.2278717166|H,1.2977757578,-0.000088831 2,-1.3163144595|H,2.2471072798,-0.0000032888,0.2712786787|C,-1.2359981 413,0.0000052277,-0.1557044095|H,-1.8113777513,0.8804800496,0.16098642 29|H,-1.1885461683,-0.0001286706,-1.2498385912|H,-1.8114572639,-0.8803 386107,0.1612025642||Version=x86-Win32-G03RevB.04|State=1-A|HF=-117.90 75562|RMSD=2.646e-009|RMSF=3.175e-005|Dipole=-0.1353056,0.0000085,0.03 46534|DipoleDeriv=0.2767201,-0.000008,-0.0074515,-0.0000149,-0.1623886 ,0.0000232,0.0708177,0.0000146,0.1479788,-0.0047506,-0.0000009,-0.0175 92,0.0000005,0.1105022,-0.0000145,-0.0230984,-0.0000148,-0.1521668,-0. 1029472,0.0000039,0.0587309,0.0000041,-0.3084783,0.0000216,0.0617966,0 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