Entering Gaussian System, Link 0=g03 Input=a0011.gjf Output=a0011.log Initial command: l1.exe .\gxx.inp a0011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2156. 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; -------------------------------------- 1,2,3-Trichloropropane (ClCH2CH(Cl)CH2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57259 0.08885 -0.08401 C -0.04799 0.07035 -0.18588 C 0.48979 1.49704 -0.08348 Cl -2.31834 -1.50733 -0.47039 H -1.97955 0.80151 -0.80645 H -1.89832 0.36569 0.92035 H 0.25922 -0.37921 -1.13226 Cl 0.66312 -0.97162 1.11739 H -0.02553 2.13568 -0.80597 H 0.35014 1.90098 0.92092 Cl 2.24808 1.61059 -0.46914 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 -1.572589 0.088854 -0.084009 2 6 0 -0.047986 0.070350 -0.185881 3 6 0 0.489789 1.497038 -0.083476 4 17 0 -2.318336 -1.507334 -0.470393 5 1 0 -1.979548 0.801514 -0.806446 6 1 0 -1.898323 0.365690 0.920355 7 1 0 0.259220 -0.379213 -1.132259 8 17 0 0.663121 -0.971621 1.117395 9 1 0 -0.025532 2.135677 -0.805973 10 1 0 0.350141 1.900982 0.920922 11 17 0 2.248083 1.610595 -0.469143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528115 0.000000 3 C 2.497276 1.528112 0.000000 4 Cl 1.803675 2.779303 4.130559 0.000000 5 H 1.093350 2.156532 2.665345 2.357644 0.000000 6 H 1.091553 2.175943 2.826783 2.370403 1.782801 7 H 2.161814 1.091839 2.161811 2.890418 2.551931 8 Cl 2.750705 1.813810 2.750711 3.420109 3.718719 9 H 2.665352 2.156523 1.093351 4.317533 2.366045 10 H 2.826763 2.175944 1.091553 4.546773 3.101626 11 Cl 4.130564 2.779303 1.803672 5.529346 4.317551 6 7 8 9 10 6 H 0.000000 7 H 3.069705 0.000000 8 Cl 2.896242 2.361149 0.000000 9 H 3.101678 2.551904 3.718720 0.000000 10 H 2.722630 3.069708 2.896275 1.782801 0.000000 11 Cl 4.546776 2.890438 3.420094 2.357645 2.370399 11 11 Cl 0.000000 Stoichiometry C3H5Cl3 Framework group C1[X(C3H5Cl3)] Deg. of freedom 27 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 1.248641 -0.806556 0.527591 2 6 0 0.000002 -0.181829 -0.093498 3 6 0 -1.248634 -0.806577 0.527570 4 17 0 2.764674 -0.339430 -0.330712 5 1 0 1.183032 -1.896152 0.465222 6 1 0 1.361318 -0.509925 1.572005 7 1 0 0.000011 -0.338678 -1.174012 8 17 0 -0.000008 1.615372 0.151398 9 1 0 -1.183013 -1.896171 0.465160 10 1 0 -1.361311 -0.509989 1.571997 11 17 0 -2.764672 -0.339431 -0.330707 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4873178 0.8417683 0.7203064 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 2.359590353411 -1.524169232849 0.997002065835 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 2.359590353411 -1.524169232849 0.997002065835 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 2.359590353411 -1.524169232849 0.997002065835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.359590353411 -1.524169232849 0.997002065835 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.000003237970 -0.343607365097 -0.176685013515 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 0.000003237970 -0.343607365097 -0.176685013515 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 0.000003237970 -0.343607365097 -0.176685013515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.000003237970 -0.343607365097 -0.176685013515 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.359577128329 -1.524209895630 0.996962823291 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 -2.359577128329 -1.524209895630 0.996962823291 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 -2.359577128329 -1.524209895630 0.996962823291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.359577128329 -1.524209895630 0.996962823291 0.8000000000D+00 0.1000000000D+01 Atom Cl4 Shell 13 S 6 bf 46 - 46 5.224477175872 -0.641429659457 -0.624954875591 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl4 Shell 14 SP 6 bf 47 - 50 5.224477175872 -0.641429659457 -0.624954875591 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl4 Shell 15 SP 3 bf 51 - 54 5.224477175872 -0.641429659457 -0.624954875591 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl4 Shell 16 SP 1 bf 55 - 58 5.224477175872 -0.641429659457 -0.624954875591 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl4 Shell 17 D 1 bf 59 - 64 5.224477175872 -0.641429659457 -0.624954875591 0.7500000000D+00 0.1000000000D+01 Atom H5 Shell 18 S 3 bf 65 - 65 2.235606589838 -3.583208495641 0.879142678579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 19 S 1 bf 66 - 66 2.235606589838 -3.583208495641 0.879142678579 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 67 - 67 2.572518692784 -0.963618763107 2.970659141659 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 68 - 68 2.572518692784 -0.963618763107 2.970659141659 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 0.000021052331 -0.640009401766 -2.218560931843 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 70 - 70 0.000021052331 -0.640009401766 -2.218560931843 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 24 S 6 bf 71 - 71 -0.000014961925 3.052610380781 0.286101023509 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl8 Shell 25 SP 6 bf 72 - 75 -0.000014961925 3.052610380781 0.286101023509 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl8 Shell 26 SP 3 bf 76 - 79 -0.000014961925 3.052610380781 0.286101023509 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl8 Shell 27 SP 1 bf 80 - 83 -0.000014961925 3.052610380781 0.286101023509 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 28 D 1 bf 84 - 89 -0.000014961925 3.052610380781 0.286101023509 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 90 - 90 -2.235570021679 -3.583244334807 0.879025667882 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 91 - 91 -2.235570021679 -3.583244334807 0.879025667882 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 92 - 92 -2.572505680187 -0.963739577537 2.970643381120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 93 - 93 -2.572505680187 -0.963739577537 2.970643381120 0.1612777588D+00 0.1000000000D+01 Atom Cl11 Shell 33 S 6 bf 94 - 94 -5.224472179323 -0.641431336952 -0.624945512099 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 Atom Cl11 Shell 34 SP 6 bf 95 - 98 -5.224472179323 -0.641431336952 -0.624945512099 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 Atom Cl11 Shell 35 SP 3 bf 99 - 102 -5.224472179323 -0.641431336952 -0.624945512099 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 Atom Cl11 Shell 36 SP 1 bf 103 - 106 -5.224472179323 -0.641431336952 -0.624945512099 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl11 Shell 37 D 1 bf 107 - 112 -5.224472179323 -0.641431336952 -0.624945512099 0.7500000000D+00 0.1000000000D+01 There are 112 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. 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) = -1497.92107446 A.U. after 13 cycles Convg = 0.4411D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.18D-15 Conv= 1.00D-12. Inverted reduced A of dimension 190 with in-core refinement. Isotropic polarizability for W= 0.000000 60.59 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55034-101.55034-101.54685 -10.28608 -10.27669 Alpha occ. eigenvalues -- -10.27668 -9.46675 -9.46675 -9.46332 -7.23107 Alpha occ. eigenvalues -- -7.23106 -7.22751 -7.22076 -7.22076 -7.22052 Alpha occ. eigenvalues -- -7.22052 -7.21733 -7.21721 -0.91066 -0.86660 Alpha occ. eigenvalues -- -0.83961 -0.76268 -0.68439 -0.62139 -0.52232 Alpha occ. eigenvalues -- -0.48515 -0.47317 -0.46790 -0.41634 -0.40788 Alpha occ. eigenvalues -- -0.40239 -0.32621 -0.31658 -0.31520 -0.30746 Alpha occ. eigenvalues -- -0.30625 -0.30403 Alpha virt. eigenvalues -- -0.02110 0.01080 0.04276 0.06779 0.10532 Alpha virt. eigenvalues -- 0.11586 0.13903 0.14304 0.17900 0.18444 Alpha virt. eigenvalues -- 0.33634 0.36956 0.39654 0.40257 0.41776 Alpha virt. eigenvalues -- 0.42831 0.43481 0.43931 0.45453 0.47086 Alpha virt. eigenvalues -- 0.47795 0.50217 0.50926 0.53320 0.55852 Alpha virt. eigenvalues -- 0.57223 0.60968 0.65564 0.66664 0.67507 Alpha virt. eigenvalues -- 0.79001 0.80402 0.82338 0.84059 0.85276 Alpha virt. eigenvalues -- 0.86163 0.86656 0.87219 0.87485 0.88720 Alpha virt. eigenvalues -- 0.89383 0.89618 0.92561 0.93185 0.97181 Alpha virt. eigenvalues -- 0.99720 1.05824 1.06878 1.07011 1.12559 Alpha virt. eigenvalues -- 1.20763 1.21957 1.38080 1.48795 1.50078 Alpha virt. eigenvalues -- 1.63913 1.72283 1.85294 1.86612 1.90848 Alpha virt. eigenvalues -- 1.99000 2.00251 2.11622 2.18315 2.22073 Alpha virt. eigenvalues -- 2.33240 2.33734 2.52068 2.63414 4.01718 Alpha virt. eigenvalues -- 4.15598 4.24518 4.28672 4.30356 4.43456 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.55034-101.55034-101.54685 -10.28608 -10.27669 1 1 C 1S -0.00001 -0.00001 -0.00001 0.01154 0.70965 2 2S 0.00001 0.00002 0.00000 0.00026 0.03569 3 2PX 0.00003 0.00005 0.00001 0.00001 0.00019 4 2PY 0.00001 0.00001 -0.00002 -0.00004 0.00011 5 2PZ -0.00001 -0.00003 0.00000 0.00007 -0.00024 6 3S 0.00014 0.00021 0.00004 0.00524 -0.01293 7 3PX 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3PZ 1.31299 80 4S 0.53420 81 4PX 0.63275 82 4PY 0.23753 83 4PZ 0.63237 84 5XX -0.02172 85 5YY 0.01382 86 5ZZ -0.02085 87 5XY 0.00369 88 5XZ 0.00011 89 5YZ 0.00435 90 9 H 1S 0.52536 91 2S 0.27198 92 10 H 1S 0.52332 93 2S 0.26087 94 11 Cl 1S 1.99865 95 2S 1.98791 96 2PX 1.98945 97 2PY 1.99230 98 2PZ 1.99160 99 3S 1.46612 100 3PX 1.05433 101 3PY 1.30515 102 3PZ 1.23578 103 4S 0.53430 104 4PX 0.34886 105 4PY 0.61412 106 4PZ 0.54575 107 5XX 0.00143 108 5YY -0.02052 109 5ZZ -0.01599 110 5XY 0.00472 111 5XZ 0.00902 112 5YZ 0.00154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266072 0.280420 -0.031712 0.242437 0.355944 0.364542 2 C 0.280420 5.257865 0.280420 -0.056125 -0.034443 -0.034707 3 C -0.031712 0.280420 5.266071 0.004803 -0.002717 -0.003379 4 Cl 0.242437 -0.056125 0.004803 16.940091 -0.045131 -0.043017 5 H 0.355944 -0.034443 -0.002717 -0.045131 0.546864 -0.031232 6 H 0.364542 -0.034707 -0.003379 -0.043017 -0.031232 0.524522 7 H -0.043657 0.374480 -0.043657 0.001014 -0.001796 0.005020 8 Cl -0.063540 0.253565 -0.063539 0.000796 0.005151 -0.000357 9 H -0.002717 -0.034442 0.355944 -0.000078 0.004861 -0.000088 10 H -0.003379 -0.034708 0.364542 -0.000095 -0.000088 0.002984 11 Cl 0.004803 -0.056125 0.242438 -0.000169 -0.000078 -0.000095 7 8 9 10 11 1 C -0.043657 -0.063540 -0.002717 -0.003379 0.004803 2 C 0.374480 0.253565 -0.034442 -0.034708 -0.056125 3 C -0.043657 -0.063539 0.355944 0.364542 0.242438 4 Cl 0.001014 0.000796 -0.000078 -0.000095 -0.000169 5 H -0.001796 0.005151 0.004861 -0.000088 -0.000078 6 H 0.005020 -0.000357 -0.000088 0.002984 -0.000095 7 H 0.525345 -0.047034 -0.001796 0.005020 0.001014 8 Cl -0.047034 16.948684 0.005151 -0.000357 0.000796 9 H -0.001796 0.005151 0.546865 -0.031232 -0.045131 10 H 0.005020 -0.000357 -0.031232 0.524524 -0.043017 11 Cl 0.001014 0.000796 -0.045131 -0.043017 16.940089 Mulliken atomic charges: 1 1 C -0.369213 2 C -0.196200 3 C -0.369214 4 Cl -0.044525 5 H 0.202665 6 H 0.215807 7 H 0.226048 8 Cl -0.039316 9 H 0.202665 10 H 0.215806 11 Cl -0.044523 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049259 2 C 0.029848 3 C 0.049257 4 Cl -0.044525 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.039316 9 H 0.000000 10 H 0.000000 11 Cl -0.044523 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.333876 2 C 0.314819 3 C 0.333877 4 Cl -0.299408 5 H -0.025141 6 H -0.007210 7 H -0.014637 8 Cl -0.304418 9 H -0.025142 10 H -0.007210 11 Cl -0.299406 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.301526 2 C 0.300182 3 C 0.301524 4 Cl -0.299408 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.304418 9 H 0.000000 10 H 0.000000 11 Cl -0.299406 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.9589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.7019 Z= 1.4750 Tot= 3.0783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9693 YY= -55.7985 ZZ= -54.4912 XY= 0.0000 XZ= 0.0000 YZ= -1.4653 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2163 YY= 2.9545 ZZ= 4.2618 XY= 0.0000 XZ= 0.0000 YZ= -1.4653 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.3130 ZZZ= 1.3050 XYY= -0.0001 XXY= 5.3058 XXZ= 0.6158 XZZ= 0.0001 YZZ= -0.1289 YYZ= 1.3299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.2275 YYYY= -323.5040 ZZZZ= -116.8309 XXXY= -0.0003 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 1.0049 ZZZX= -0.0001 ZZZY= -0.2193 XXYY= -287.9731 XXZZ= -237.5161 YYZZ= -80.7057 XXYZ= -5.7640 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 4.179887682371D+02 E-N=-4.388062600443D+03 KE= 1.492529403906D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.55034 136.90707 2 (A)--O -101.55034 136.90710 3 (A)--O -101.54685 136.90706 4 (A)--O -10.28608 15.88861 5 (A)--O -10.27669 15.88632 6 (A)--O -10.27668 15.88568 7 (A)--O -9.46675 21.54778 8 (A)--O -9.46675 21.54782 9 (A)--O -9.46332 21.54737 10 (A)--O -7.23107 20.53426 11 (A)--O -7.23106 20.53531 12 (A)--O -7.22751 20.53354 13 (A)--O -7.22076 20.55396 14 (A)--O -7.22076 20.55417 15 (A)--O -7.22052 20.55441 16 (A)--O -7.22052 20.55482 17 (A)--O -7.21733 20.55385 18 (A)--O -7.21721 20.55208 19 (A)--O -0.91066 1.94482 20 (A)--O -0.86660 2.52381 21 (A)--O -0.83961 2.89886 22 (A)--O -0.76268 2.46632 23 (A)--O -0.68439 2.12998 24 (A)--O -0.62139 1.54983 25 (A)--O -0.52232 1.20137 26 (A)--O -0.48515 1.25437 27 (A)--O -0.47317 1.76372 28 (A)--O -0.46790 1.14900 29 (A)--O -0.41634 1.67689 30 (A)--O -0.40788 2.11369 31 (A)--O -0.40239 1.79404 32 (A)--O -0.32621 2.29183 33 (A)--O -0.31658 2.25597 34 (A)--O -0.31520 2.23887 35 (A)--O -0.30746 2.35288 36 (A)--O -0.30625 2.32150 37 (A)--O -0.30403 2.38574 38 (A)--V -0.02110 2.22750 39 (A)--V 0.01080 2.19102 40 (A)--V 0.04276 2.28351 41 (A)--V 0.06779 1.00492 42 (A)--V 0.10532 1.01454 43 (A)--V 0.11586 1.27813 44 (A)--V 0.13903 1.11002 45 (A)--V 0.14304 0.99461 46 (A)--V 0.17900 1.28984 47 (A)--V 0.18444 1.77861 48 (A)--V 0.33634 2.00065 49 (A)--V 0.36956 2.38506 50 (A)--V 0.39654 2.44029 51 (A)--V 0.40257 2.27931 52 (A)--V 0.41776 2.75035 53 (A)--V 0.42831 2.44955 54 (A)--V 0.43481 2.55605 55 (A)--V 0.43931 2.46261 56 (A)--V 0.45453 2.65506 57 (A)--V 0.47086 2.60468 58 (A)--V 0.47795 2.19831 59 (A)--V 0.50217 1.99163 60 (A)--V 0.50926 2.42088 61 (A)--V 0.53320 2.42823 62 (A)--V 0.55852 2.52514 63 (A)--V 0.57223 2.32826 64 (A)--V 0.60968 2.42797 65 (A)--V 0.65564 2.45226 66 (A)--V 0.66664 2.50450 67 (A)--V 0.67507 2.55564 68 (A)--V 0.79001 2.59782 69 (A)--V 0.80402 2.58961 70 (A)--V 0.82338 2.57602 71 (A)--V 0.84059 2.62270 72 (A)--V 0.85276 2.59623 73 (A)--V 0.86163 2.53845 74 (A)--V 0.86656 2.68493 75 (A)--V 0.87219 2.52700 76 (A)--V 0.87485 2.63292 77 (A)--V 0.88720 2.62261 78 (A)--V 0.89383 2.66353 79 (A)--V 0.89618 2.57218 80 (A)--V 0.92561 2.50796 81 (A)--V 0.93185 2.55634 82 (A)--V 0.97181 2.74073 83 (A)--V 0.99720 2.57699 84 (A)--V 1.05824 2.91205 85 (A)--V 1.06878 2.86129 86 (A)--V 1.07011 2.89148 87 (A)--V 1.12559 2.93181 88 (A)--V 1.20763 2.49302 89 (A)--V 1.21957 2.73170 90 (A)--V 1.38080 2.44179 91 (A)--V 1.48795 2.79428 92 (A)--V 1.50078 2.78878 93 (A)--V 1.63913 2.85686 94 (A)--V 1.72283 3.11157 95 (A)--V 1.85294 3.28422 96 (A)--V 1.86612 3.33995 97 (A)--V 1.90848 3.36430 98 (A)--V 1.99000 3.30500 99 (A)--V 2.00251 3.54444 100 (A)--V 2.11622 3.83308 101 (A)--V 2.18315 3.62137 102 (A)--V 2.22073 3.77991 103 (A)--V 2.33240 3.76740 104 (A)--V 2.33734 3.89146 105 (A)--V 2.52068 4.17443 106 (A)--V 2.63414 4.33711 107 (A)--V 4.01718 11.01255 108 (A)--V 4.15598 11.82829 109 (A)--V 4.24518 14.37152 110 (A)--V 4.28672 14.17140 111 (A)--V 4.30356 13.36488 112 (A)--V 4.43456 10.90255 Total kinetic energy from orbitals= 1.492529403906D+03 Exact polarizability: 76.805 0.000 58.594 0.000 -1.588 46.359 Approx polarizability: 97.010 0.000 86.983 0.000 -2.389 69.243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263520 -0.000034768 -0.000104209 2 6 0.000194157 -0.000286046 0.000207169 3 6 0.000127260 0.000233934 -0.000103737 4 17 0.000042307 0.000049682 0.000011554 5 1 0.000068608 -0.000029545 0.000079791 6 1 0.000053064 0.000004362 -0.000048553 7 1 -0.000063130 0.000092495 0.000065356 8 17 -0.000077445 0.000113813 -0.000149859 9 1 0.000003015 -0.000074376 0.000080025 10 1 -0.000023423 -0.000048164 -0.000048547 11 17 -0.000060892 -0.000021387 0.000011010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286046 RMS 0.000113730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000264( 1) -0.000035( 12) -0.000104( 23) 2 C 0.000194( 2) -0.000286( 13) 0.000207( 24) 3 C 0.000127( 3) 0.000234( 14) -0.000104( 25) 4 Cl 0.000042( 4) 0.000050( 15) 0.000012( 26) 5 H 0.000069( 5) -0.000030( 16) 0.000080( 27) 6 H 0.000053( 6) 0.000004( 17) -0.000049( 28) 7 H -0.000063( 7) 0.000092( 18) 0.000065( 29) 8 Cl -0.000077( 8) 0.000114( 19) -0.000150( 30) 9 H 0.000003( 9) -0.000074( 20) 0.000080( 31) 10 H -0.000023( 10) -0.000048( 21) -0.000049( 32) 11 Cl -0.000061( 11) -0.000021( 22) 0.000011( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000286046 RMS 0.000113730 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.92121161 A.U. after 9 cycles Convg = 0.4680D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55665-101.54686-101.54406 -10.28609 -10.28038 Alpha occ. eigenvalues -- -10.27300 -9.47312 -9.46333 -9.46041 -7.23734 Alpha occ. eigenvalues -- -7.22751 -7.22717 -7.22694 -7.22481 -7.21734 Alpha occ. eigenvalues -- -7.21722 -7.21437 -7.21412 -0.91097 -0.86696 Alpha occ. eigenvalues -- -0.83903 -0.76277 -0.68435 -0.62134 -0.52251 Alpha occ. eigenvalues -- -0.48521 -0.47347 -0.46784 -0.41714 -0.40676 Alpha occ. eigenvalues -- -0.40229 -0.32779 -0.32039 -0.31339 -0.30939 Alpha occ. eigenvalues -- -0.30344 -0.30130 Alpha virt. eigenvalues -- -0.02151 0.01066 0.04326 0.06758 0.10493 Alpha virt. eigenvalues -- 0.11618 0.13793 0.14432 0.17875 0.18476 Alpha virt. eigenvalues -- 0.33586 0.36906 0.39568 0.40183 0.41930 Alpha virt. eigenvalues -- 0.42773 0.43469 0.43887 0.45490 0.47125 Alpha virt. eigenvalues -- 0.47836 0.50250 0.50912 0.53376 0.55844 Alpha virt. eigenvalues -- 0.57232 0.60968 0.65561 0.66664 0.67521 Alpha virt. eigenvalues -- 0.78981 0.80348 0.82385 0.84057 0.85186 Alpha virt. eigenvalues -- 0.86120 0.86631 0.87247 0.87464 0.88726 Alpha virt. eigenvalues -- 0.89337 0.89790 0.92468 0.93309 0.97179 Alpha virt. eigenvalues -- 0.99710 1.05797 1.06700 1.07227 1.12566 Alpha virt. eigenvalues -- 1.20766 1.21963 1.38081 1.48790 1.50082 Alpha virt. eigenvalues -- 1.63916 1.72282 1.85290 1.86609 1.90852 Alpha virt. eigenvalues -- 1.99002 2.00247 2.11624 2.18309 2.22073 Alpha virt. eigenvalues -- 2.33246 2.33737 2.52067 2.63417 4.01709 Alpha virt. eigenvalues -- 4.15595 4.24511 4.28576 4.30465 4.43461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269710 0.279466 -0.031674 0.239052 0.355741 0.364370 2 C 0.279466 5.258449 0.280867 -0.055800 -0.033943 -0.034159 3 C -0.031674 0.280867 5.263265 0.004768 -0.002554 -0.003311 4 Cl 0.239052 -0.055800 0.004768 16.957037 -0.045310 -0.043355 5 H 0.355741 -0.033943 -0.002554 -0.045310 0.546232 -0.031006 6 H 0.364370 -0.034159 -0.003311 -0.043355 -0.031006 0.525047 7 H -0.044102 0.374456 -0.043207 0.000765 -0.001707 0.005017 8 Cl -0.063878 0.253516 -0.063191 0.000854 0.005168 -0.000196 9 H -0.002873 -0.034956 0.356108 -0.000077 0.004867 -0.000078 10 H -0.003440 -0.035257 0.364677 -0.000097 -0.000099 0.002985 11 Cl 0.004839 -0.056438 0.245522 -0.000170 -0.000079 -0.000093 7 8 9 10 11 1 C -0.044102 -0.063878 -0.002873 -0.003440 0.004839 2 C 0.374456 0.253516 -0.034956 -0.035257 -0.056438 3 C -0.043207 -0.063191 0.356108 0.364677 0.245522 4 Cl 0.000765 0.000854 -0.000077 -0.000097 -0.000170 5 H -0.001707 0.005168 0.004867 -0.000099 -0.000079 6 H 0.005017 -0.000196 -0.000078 0.002985 -0.000093 7 H 0.525374 -0.047045 -0.001891 0.005026 0.001267 8 Cl -0.047045 16.948711 0.005138 -0.000521 0.000754 9 H -0.001891 0.005138 0.547539 -0.031472 -0.044956 10 H 0.005026 -0.000521 -0.031472 0.524040 -0.042686 11 Cl 0.001267 0.000754 -0.044956 -0.042686 16.923391 Mulliken atomic charges: 1 1 C -0.367211 2 C -0.196201 3 C -0.371270 4 Cl -0.057668 5 H 0.202689 6 H 0.214779 7 H 0.226048 8 Cl -0.039309 9 H 0.202650 10 H 0.216844 11 Cl -0.031350 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050257 2 C 0.029847 3 C 0.048224 4 Cl -0.057668 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.039309 9 H 0.000000 10 H 0.000000 11 Cl -0.031350 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.341066 2 C 0.314690 3 C 0.326886 4 Cl -0.316272 5 H -0.025339 6 H -0.007975 7 H -0.014633 8 Cl -0.304407 9 H -0.024912 10 H -0.006412 11 Cl -0.282691 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.307752 2 C 0.300057 3 C 0.295562 4 Cl -0.316272 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.304407 9 H 0.000000 10 H 0.000000 11 Cl -0.282691 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3690 Y= -2.7019 Z= 1.4750 Tot= 3.1003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9698 YY= -55.7987 ZZ= -54.4915 XY= 0.0772 XZ= 0.1026 YZ= -1.4652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2164 YY= 2.9546 ZZ= 4.2618 XY= 0.0772 XZ= 0.1026 YZ= -1.4652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4669 YYY= -1.3125 ZZZ= 1.3049 XYY= -0.3603 XXY= 5.3054 XXZ= 0.6167 XZZ= -0.3294 YZZ= -0.1287 YYZ= 1.3298 XYZ= -0.0097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.2522 YYYY= -323.5058 ZZZZ= -116.8325 XXXY= 1.4450 XXXZ= 1.5755 YYYX= 0.1193 YYYZ= 1.0052 ZZZX= 0.1507 ZZZY= -0.2190 XXYY= -287.9743 XXZZ= -237.5188 YYZZ= -80.7062 XXYZ= -5.7637 YYXZ= 0.0260 ZZXY= 0.0941 N-N= 4.179887682371D+02 E-N=-4.388062255322D+03 KE= 1.492529357054D+03 Exact polarizability: 76.830 -0.014 58.596 0.007 -1.588 46.359 Approx polarizability: 97.050 -0.065 86.988 0.086 -2.391 69.246 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085793 -0.000326823 0.000401121 2 6 -0.000086145 0.000404318 -0.000054184 3 6 -0.001532157 -0.000002392 -0.000396781 4 17 0.001034484 0.000111347 -0.000295093 5 1 0.000044769 0.000178812 -0.000047408 6 1 0.000019647 0.000043718 -0.000121606 7 1 -0.000089165 -0.000049532 0.000119557 8 17 0.000356718 -0.000200480 -0.000032316 9 1 0.000125110 0.000014818 0.000090804 10 1 0.000110349 -0.000058024 0.000014742 11 17 0.001102181 -0.000115762 0.000321163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532157 RMS 0.000457688 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.92121161 A.U. after 9 cycles Convg = 0.4680D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55665-101.54686-101.54406 -10.28609 -10.28038 Alpha occ. eigenvalues -- -10.27300 -9.47312 -9.46333 -9.46041 -7.23734 Alpha occ. eigenvalues -- -7.22751 -7.22718 -7.22694 -7.22481 -7.21734 Alpha occ. eigenvalues -- -7.21722 -7.21437 -7.21412 -0.91097 -0.86696 Alpha occ. eigenvalues -- -0.83903 -0.76277 -0.68435 -0.62134 -0.52251 Alpha occ. eigenvalues -- -0.48521 -0.47347 -0.46784 -0.41714 -0.40676 Alpha occ. eigenvalues -- -0.40229 -0.32779 -0.32039 -0.31339 -0.30939 Alpha occ. eigenvalues -- -0.30344 -0.30130 Alpha virt. eigenvalues -- -0.02151 0.01066 0.04326 0.06758 0.10493 Alpha virt. eigenvalues -- 0.11618 0.13793 0.14432 0.17875 0.18476 Alpha virt. eigenvalues -- 0.33586 0.36907 0.39568 0.40183 0.41930 Alpha virt. eigenvalues -- 0.42773 0.43469 0.43887 0.45490 0.47125 Alpha virt. eigenvalues -- 0.47836 0.50250 0.50912 0.53376 0.55844 Alpha virt. eigenvalues -- 0.57232 0.60968 0.65561 0.66664 0.67521 Alpha virt. eigenvalues -- 0.78981 0.80348 0.82385 0.84057 0.85186 Alpha virt. eigenvalues -- 0.86120 0.86631 0.87247 0.87464 0.88726 Alpha virt. eigenvalues -- 0.89337 0.89790 0.92467 0.93309 0.97179 Alpha virt. eigenvalues -- 0.99710 1.05797 1.06700 1.07227 1.12566 Alpha virt. eigenvalues -- 1.20766 1.21963 1.38081 1.48790 1.50082 Alpha virt. eigenvalues -- 1.63916 1.72282 1.85290 1.86609 1.90852 Alpha virt. eigenvalues -- 1.99002 2.00247 2.11624 2.18309 2.22073 Alpha virt. eigenvalues -- 2.33246 2.33737 2.52067 2.63417 4.01709 Alpha virt. eigenvalues -- 4.15595 4.24511 4.28576 4.30465 4.43461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263266 0.280867 -0.031674 0.245521 0.356108 0.364677 2 C 0.280867 5.258449 0.279466 -0.056438 -0.034956 -0.035256 3 C -0.031674 0.279466 5.269709 0.004839 -0.002872 -0.003440 4 Cl 0.245521 -0.056438 0.004839 16.923393 -0.044956 -0.042685 5 H 0.356108 -0.034956 -0.002872 -0.044956 0.547538 -0.031471 6 H 0.364677 -0.035256 -0.003440 -0.042685 -0.031471 0.524037 7 H -0.043207 0.374456 -0.044102 0.001267 -0.001891 0.005026 8 Cl -0.063191 0.253516 -0.063877 0.000754 0.005138 -0.000522 9 H -0.002554 -0.033943 0.355741 -0.000079 0.004867 -0.000099 10 H -0.003311 -0.034159 0.364370 -0.000093 -0.000078 0.002985 11 Cl 0.004768 -0.055800 0.239053 -0.000170 -0.000077 -0.000097 7 8 9 10 11 1 C -0.043207 -0.063191 -0.002554 -0.003311 0.004768 2 C 0.374456 0.253516 -0.033943 -0.034159 -0.055800 3 C -0.044102 -0.063877 0.355741 0.364370 0.239053 4 Cl 0.001267 0.000754 -0.000079 -0.000093 -0.000170 5 H -0.001891 0.005138 0.004867 -0.000078 -0.000077 6 H 0.005026 -0.000522 -0.000099 0.002985 -0.000097 7 H 0.525374 -0.047045 -0.001708 0.005018 0.000765 8 Cl -0.047045 16.948711 0.005168 -0.000196 0.000854 9 H -0.001708 0.005168 0.546233 -0.031006 -0.045310 10 H 0.005018 -0.000196 -0.031006 0.525049 -0.043355 11 Cl 0.000765 0.000854 -0.045310 -0.043355 16.957035 Mulliken atomic charges: 1 1 C -0.371270 2 C -0.196201 3 C -0.367211 4 Cl -0.031353 5 H 0.202650 6 H 0.216845 7 H 0.226048 8 Cl -0.039309 9 H 0.202689 10 H 0.214778 11 Cl -0.057665 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.048226 2 C 0.029847 3 C 0.050255 4 Cl -0.031353 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.039309 9 H 0.000000 10 H 0.000000 11 Cl -0.057665 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.326886 2 C 0.314689 3 C 0.341066 4 Cl -0.282693 5 H -0.024911 6 H -0.006412 7 H -0.014633 8 Cl -0.304407 9 H -0.025339 10 H -0.007976 11 Cl -0.316271 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.295564 2 C 0.300057 3 C 0.307751 4 Cl -0.282693 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.304407 9 H 0.000000 10 H 0.000000 11 Cl -0.316271 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3690 Y= -2.7019 Z= 1.4750 Tot= 3.1003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9698 YY= -55.7987 ZZ= -54.4915 XY= -0.0772 XZ= -0.1025 YZ= -1.4652 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2164 YY= 2.9546 ZZ= 4.2618 XY= -0.0772 XZ= -0.1025 YZ= -1.4652 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.4664 YYY= -1.3125 ZZZ= 1.3049 XYY= 0.3602 XXY= 5.3054 XXZ= 0.6167 XZZ= 0.3296 YZZ= -0.1287 YYZ= 1.3298 XYZ= 0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.2522 YYYY= -323.5058 ZZZZ= -116.8325 XXXY= -1.4457 XXXZ= -1.5758 YYYX= -0.1196 YYYZ= 1.0052 ZZZX= -0.1509 ZZZY= -0.2190 XXYY= -287.9743 XXZZ= -237.5188 YYZZ= -80.7062 XXYZ= -5.7637 YYXZ= -0.0258 ZZXY= -0.0939 N-N= 4.179887682371D+02 E-N=-4.388062255774D+03 KE= 1.492529357044D+03 Exact polarizability: 76.830 0.013 58.596 -0.007 -1.588 46.359 Approx polarizability: 97.050 0.065 86.988 -0.086 -2.391 69.246 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001532419 -0.000001413 -0.000398041 2 6 0.000087956 0.000404327 -0.000054185 3 6 0.001086072 -0.000327835 0.000402352 4 17 -0.001102791 -0.000115831 0.000321883 5 1 -0.000125692 0.000014636 0.000090637 6 1 -0.000110107 -0.000058235 0.000014875 7 1 0.000089095 -0.000049531 0.000119561 8 17 -0.000357090 -0.000200477 -0.000032317 9 1 -0.000045360 0.000179001 -0.000047225 10 1 -0.000019404 0.000043931 -0.000121738 11 17 -0.001035099 0.000111427 -0.000295801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532419 RMS 0.000457966 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.92318782 A.U. after 9 cycles Convg = 0.4003D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54948-101.54913-101.54913 -10.28621 -10.27506 Alpha occ. eigenvalues -- -10.27505 -9.46601 -9.46556 -9.46555 -7.23012 Alpha occ. eigenvalues -- -7.22986 -7.22986 -7.22007 -7.21994 -7.21957 Alpha occ. eigenvalues -- -7.21957 -7.21933 -7.21933 -0.91054 -0.86532 Alpha occ. eigenvalues -- -0.84025 -0.76252 -0.68290 -0.62074 -0.52142 Alpha occ. eigenvalues -- -0.48394 -0.47239 -0.46627 -0.41568 -0.40671 Alpha occ. eigenvalues -- -0.40312 -0.32625 -0.31811 -0.31459 -0.30738 Alpha occ. eigenvalues -- -0.30630 -0.30409 Alpha virt. eigenvalues -- -0.02036 0.00977 0.04404 0.07136 0.10617 Alpha virt. eigenvalues -- 0.11798 0.14042 0.14590 0.18049 0.18589 Alpha virt. eigenvalues -- 0.33475 0.36878 0.39643 0.40198 0.41826 Alpha virt. eigenvalues -- 0.42599 0.43585 0.43897 0.45593 0.47118 Alpha virt. eigenvalues -- 0.47863 0.50260 0.50806 0.53344 0.56009 Alpha virt. eigenvalues -- 0.57283 0.60911 0.65607 0.66764 0.67500 Alpha virt. eigenvalues -- 0.79118 0.80579 0.82468 0.84062 0.85373 Alpha virt. eigenvalues -- 0.86102 0.86712 0.87266 0.87573 0.88802 Alpha virt. eigenvalues -- 0.89363 0.89796 0.92679 0.93327 0.97170 Alpha virt. eigenvalues -- 0.99827 1.05723 1.06847 1.07045 1.12573 Alpha virt. eigenvalues -- 1.20797 1.22024 1.38255 1.48822 1.50175 Alpha virt. eigenvalues -- 1.64006 1.72407 1.85377 1.86721 1.90938 Alpha virt. eigenvalues -- 1.99090 2.00386 2.11783 2.18486 2.22080 Alpha virt. eigenvalues -- 2.33378 2.33847 2.52142 2.63495 4.01799 Alpha virt. eigenvalues -- 4.15748 4.24421 4.28632 4.30489 4.43500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261904 0.282571 -0.032101 0.241780 0.358400 0.364616 2 C 0.282571 5.256899 0.282570 -0.056257 -0.034107 -0.035073 3 C -0.032101 0.282570 5.261903 0.004793 -0.002629 -0.003281 4 Cl 0.241780 -0.056257 0.004793 16.942082 -0.044413 -0.043202 5 H 0.358400 -0.034107 -0.002629 -0.044413 0.533956 -0.030541 6 H 0.364616 -0.035073 -0.003281 -0.043202 -0.030541 0.525601 7 H -0.042943 0.374706 -0.042943 0.000984 -0.001839 0.004996 8 Cl -0.063463 0.249360 -0.063463 0.000982 0.005105 -0.000532 9 H -0.002630 -0.034107 0.358400 -0.000069 0.004691 -0.000099 10 H -0.003281 -0.035073 0.364617 -0.000095 -0.000099 0.002962 11 Cl 0.004793 -0.056257 0.241781 -0.000170 -0.000069 -0.000095 7 8 9 10 11 1 C -0.042943 -0.063463 -0.002630 -0.003281 0.004793 2 C 0.374706 0.249360 -0.034107 -0.035073 -0.056257 3 C -0.042943 -0.063463 0.358400 0.364617 0.241781 4 Cl 0.000984 0.000982 -0.000069 -0.000095 -0.000170 5 H -0.001839 0.005105 0.004691 -0.000099 -0.000069 6 H 0.004996 -0.000532 -0.000099 0.002962 -0.000095 7 H 0.522163 -0.047236 -0.001840 0.004996 0.000984 8 Cl -0.047236 16.966701 0.005105 -0.000532 0.000982 9 H -0.001840 0.005105 0.533957 -0.030542 -0.044413 10 H 0.004996 -0.000532 -0.030542 0.525603 -0.043202 11 Cl 0.000984 0.000982 -0.044413 -0.043202 16.942080 Mulliken atomic charges: 1 1 C -0.369647 2 C -0.195232 3 C -0.369647 4 Cl -0.046415 5 H 0.211547 6 H 0.214647 7 H 0.227975 8 Cl -0.053009 9 H 0.211547 10 H 0.214646 11 Cl -0.046413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056548 2 C 0.032743 3 C 0.056547 4 Cl -0.046415 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.053009 9 H 0.000000 10 H 0.000000 11 Cl -0.046413 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.330945 2 C 0.321148 3 C 0.330945 4 Cl -0.301218 5 H -0.016665 6 H -0.007542 7 H -0.013089 8 Cl -0.319100 9 H -0.016666 10 H -0.007542 11 Cl -0.301217 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.306738 2 C 0.308060 3 C 0.306737 4 Cl -0.301218 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.319100 9 H 0.000000 10 H 0.000000 11 Cl -0.301217 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.9830 Z= 1.4826 Tot= 3.3311 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9894 YY= -55.7789 ZZ= -54.4923 XY= 0.0000 XZ= 0.0000 YZ= -1.5194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2359 YY= 2.9746 ZZ= 4.2613 XY= 0.0000 XZ= 0.0000 YZ= -1.5194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -2.7463 ZZZ= 1.2990 XYY= -0.0001 XXY= 4.6176 XXZ= 0.6927 XZZ= 0.0001 YZZ= -0.3125 YYZ= 1.3921 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1381.8418 YYYY= -323.7618 ZZZZ= -116.8438 XXXY= -0.0003 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 0.6177 ZZZX= -0.0001 ZZZY= -0.2967 XXYY= -287.4026 XXZZ= -237.5491 YYZZ= -80.6768 XXYZ= -5.7765 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.179887682371D+02 E-N=-4.388086328071D+03 KE= 1.492530216219D+03 Exact polarizability: 76.795 0.000 58.435 0.000 -1.575 46.349 Approx polarizability: 96.978 0.000 86.641 0.000 -2.381 69.217 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169114 -0.000246108 0.000075014 2 6 0.000000910 -0.001226394 -0.000187634 3 6 -0.000168835 -0.000247099 0.000076267 4 17 -0.000021617 0.000246405 -0.000023112 5 1 0.000011936 0.000248796 -0.000019172 6 1 -0.000034975 -0.000147323 -0.000045600 7 1 -0.000000035 0.000093129 0.000165853 8 17 -0.000000189 0.000930249 0.000046944 9 1 -0.000012526 0.000248982 -0.000018990 10 1 0.000035215 -0.000147114 -0.000045741 11 17 0.000021002 0.000246476 -0.000023828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226394 RMS 0.000298052 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.91917035 A.U. after 9 cycles Convg = 0.4132D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55157-101.55157-101.54426 -10.28596 -10.27833 Alpha occ. eigenvalues -- -10.27833 -9.46796 -9.46795 -9.46066 -7.23228 Alpha occ. eigenvalues -- -7.23228 -7.22493 -7.22196 -7.22196 -7.22172 Alpha occ. eigenvalues -- -7.22172 -7.21462 -7.21451 -0.91087 -0.86790 Alpha occ. eigenvalues -- -0.83897 -0.76282 -0.68589 -0.62205 -0.52327 Alpha occ. eigenvalues -- -0.48641 -0.47398 -0.46954 -0.41704 -0.40906 Alpha occ. eigenvalues -- -0.40160 -0.32650 -0.31601 -0.31565 -0.30862 Alpha occ. eigenvalues -- -0.30460 -0.30340 Alpha virt. eigenvalues -- -0.02194 0.01184 0.04147 0.06417 0.10448 Alpha virt. eigenvalues -- 0.11357 0.13769 0.14022 0.17763 0.18300 Alpha virt. eigenvalues -- 0.33781 0.37016 0.39604 0.40311 0.41730 Alpha virt. eigenvalues -- 0.43115 0.43378 0.43954 0.45316 0.47051 Alpha virt. eigenvalues -- 0.47733 0.50169 0.51071 0.53296 0.55695 Alpha virt. eigenvalues -- 0.57168 0.61025 0.65520 0.66566 0.67516 Alpha virt. eigenvalues -- 0.78877 0.80217 0.82205 0.84046 0.85179 Alpha virt. eigenvalues -- 0.86199 0.86581 0.87176 0.87396 0.88644 Alpha virt. eigenvalues -- 0.89431 0.89442 0.92441 0.93058 0.97192 Alpha virt. eigenvalues -- 0.99612 1.05925 1.06911 1.06974 1.12549 Alpha virt. eigenvalues -- 1.20722 1.21898 1.37905 1.48767 1.49979 Alpha virt. eigenvalues -- 1.63821 1.72157 1.85211 1.86503 1.90758 Alpha virt. eigenvalues -- 1.98909 2.00115 2.11460 2.18144 2.22066 Alpha virt. eigenvalues -- 2.33100 2.33619 2.51995 2.63333 4.01634 Alpha virt. eigenvalues -- 4.15447 4.24601 4.28723 4.30222 4.43413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270644 0.278142 -0.031311 0.243078 0.353202 0.364460 2 C 0.278142 5.259335 0.278141 -0.055996 -0.034757 -0.034338 3 C -0.031311 0.278141 5.270643 0.004813 -0.002808 -0.003482 4 Cl 0.243078 -0.055996 0.004813 16.938106 -0.045854 -0.042835 5 H 0.353202 -0.034757 -0.002808 -0.045854 0.560122 -0.031928 6 H 0.364460 -0.034338 -0.003482 -0.042835 -0.031928 0.523447 7 H -0.044388 0.374235 -0.044388 0.001041 -0.001748 0.005045 8 Cl -0.063622 0.257531 -0.063622 0.000617 0.005197 -0.000179 9 H -0.002809 -0.034757 0.353202 -0.000087 0.005038 -0.000077 10 H -0.003482 -0.034338 0.364460 -0.000095 -0.000077 0.003007 11 Cl 0.004813 -0.055996 0.243079 -0.000169 -0.000087 -0.000095 7 8 9 10 11 1 C -0.044388 -0.063622 -0.002809 -0.003482 0.004813 2 C 0.374235 0.257531 -0.034757 -0.034338 -0.055996 3 C -0.044388 -0.063622 0.353202 0.364460 0.243079 4 Cl 0.001041 0.000617 -0.000087 -0.000095 -0.000169 5 H -0.001748 0.005197 0.005038 -0.000077 -0.000087 6 H 0.005045 -0.000179 -0.000077 0.003007 -0.000095 7 H 0.528572 -0.046836 -0.001748 0.005045 0.001041 8 Cl -0.046836 16.930868 0.005197 -0.000179 0.000617 9 H -0.001748 0.005197 0.560123 -0.031929 -0.045854 10 H 0.005045 -0.000179 -0.031929 0.523450 -0.042835 11 Cl 0.001041 0.000617 -0.045854 -0.042835 16.938104 Mulliken atomic charges: 1 1 C -0.368726 2 C -0.197201 3 C -0.368726 4 Cl -0.042620 5 H 0.193701 6 H 0.216975 7 H 0.224129 8 Cl -0.025588 9 H 0.193701 10 H 0.216974 11 Cl -0.042618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041950 2 C 0.026928 3 C 0.041948 4 Cl -0.042620 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.025588 9 H 0.000000 10 H 0.000000 11 Cl -0.042618 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.336890 2 C 0.308408 3 C 0.336891 4 Cl -0.297551 5 H -0.033712 6 H -0.006859 7 H -0.016201 8 Cl -0.289744 9 H -0.033712 10 H -0.006860 11 Cl -0.297549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.296319 2 C 0.292207 3 C 0.296318 4 Cl -0.297551 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.289744 9 H 0.000000 10 H 0.000000 11 Cl -0.297549 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.4201 Z= 1.4673 Tot= 2.8302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9485 YY= -55.8214 ZZ= -54.4903 XY= 0.0000 XZ= 0.0000 YZ= -1.4109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1951 YY= 2.9320 ZZ= 4.2631 XY= 0.0000 XZ= 0.0000 YZ= -1.4109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.1262 ZZZ= 1.3109 XYY= -0.0001 XXY= 5.9949 XXZ= 0.5384 XZZ= 0.0001 YZZ= 0.0553 YYZ= 1.2662 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1380.6054 YYYY= -323.2828 ZZZZ= -116.8185 XXXY= -0.0003 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 1.3948 ZZZX= -0.0001 ZZZY= -0.1414 XXYY= -288.5494 XXZZ= -237.4831 YYZZ= -80.7373 XXYZ= -5.7507 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 4.179887682371D+02 E-N=-4.388038075703D+03 KE= 1.492528456089D+03 Exact polarizability: 76.822 0.000 58.763 0.000 -1.602 46.367 Approx polarizability: 97.049 0.000 87.349 0.000 -2.399 69.270 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308109 -0.000048029 -0.000090973 2 6 0.000000902 0.001990082 0.000084639 3 6 -0.000307847 -0.000049029 -0.000089733 4 17 -0.000104292 -0.000255361 0.000062238 5 1 -0.000092818 -0.000084727 0.000066572 6 1 -0.000058015 0.000127855 -0.000061828 7 1 -0.000000035 -0.000189319 0.000071893 8 17 -0.000000183 -0.001279714 -0.000109122 9 1 0.000092235 -0.000084544 0.000066740 10 1 0.000058261 0.000128069 -0.000061953 11 17 0.000103683 -0.000255285 0.000061525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990082 RMS 0.000430507 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.92006066 A.U. after 9 cycles Convg = 0.4018D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55004-101.55004-101.54719 -10.28595 -10.27766 Alpha occ. eigenvalues -- -10.27765 -9.46642 -9.46642 -9.46366 -7.23077 Alpha occ. eigenvalues -- -7.23076 -7.22784 -7.22041 -7.22041 -7.22017 Alpha occ. eigenvalues -- -7.22017 -7.21768 -7.21755 -0.91091 -0.86659 Alpha occ. eigenvalues -- -0.83965 -0.76293 -0.68502 -0.62185 -0.52298 Alpha occ. eigenvalues -- -0.48575 -0.47319 -0.46917 -0.41673 -0.40777 Alpha occ. eigenvalues -- -0.40272 -0.32594 -0.31678 -0.31493 -0.30706 Alpha occ. eigenvalues -- -0.30630 -0.30395 Alpha virt. eigenvalues -- -0.02117 0.01041 0.04279 0.06641 0.10431 Alpha virt. eigenvalues -- 0.11339 0.13964 0.14090 0.17840 0.18361 Alpha virt. eigenvalues -- 0.33643 0.37010 0.39693 0.40292 0.41855 Alpha virt. eigenvalues -- 0.42793 0.43543 0.43872 0.45478 0.47126 Alpha virt. eigenvalues -- 0.47721 0.50181 0.50998 0.53302 0.55802 Alpha virt. eigenvalues -- 0.57185 0.60961 0.65538 0.66658 0.67500 Alpha virt. eigenvalues -- 0.78941 0.80269 0.82204 0.84180 0.85241 Alpha virt. eigenvalues -- 0.86099 0.86580 0.87189 0.87492 0.88670 Alpha virt. eigenvalues -- 0.89380 0.89561 0.92521 0.93110 0.97163 Alpha virt. eigenvalues -- 0.99714 1.05825 1.06877 1.06989 1.12570 Alpha virt. eigenvalues -- 1.20756 1.21927 1.37981 1.48766 1.50027 Alpha virt. eigenvalues -- 1.63903 1.72216 1.85242 1.86549 1.90788 Alpha virt. eigenvalues -- 1.98948 2.00186 2.11539 2.18205 2.22076 Alpha virt. eigenvalues -- 2.33151 2.33674 2.52028 2.63372 4.01672 Alpha virt. eigenvalues -- 4.15544 4.24516 4.28665 4.30349 4.43431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267109 0.279065 -0.031285 0.244020 0.355727 0.362942 2 C 0.279065 5.260853 0.279065 -0.056154 -0.034388 -0.035294 3 C -0.031285 0.279065 5.267109 0.004783 -0.002701 -0.003426 4 Cl 0.244020 -0.056154 0.004783 16.933732 -0.044998 -0.043646 5 H 0.355727 -0.034388 -0.002701 -0.044998 0.547923 -0.032123 6 H 0.362942 -0.035294 -0.003426 -0.043646 -0.032123 0.536324 7 H -0.043024 0.375547 -0.043024 0.000898 -0.001829 0.005032 8 Cl -0.063579 0.252875 -0.063579 0.000785 0.005177 -0.000248 9 H -0.002701 -0.034388 0.355727 -0.000078 0.004905 -0.000094 10 H -0.003426 -0.035294 0.362943 -0.000098 -0.000094 0.003122 11 Cl 0.004783 -0.056154 0.244021 -0.000167 -0.000078 -0.000098 7 8 9 10 11 1 C -0.043024 -0.063579 -0.002701 -0.003426 0.004783 2 C 0.375547 0.252875 -0.034388 -0.035294 -0.056154 3 C -0.043024 -0.063579 0.355727 0.362943 0.244021 4 Cl 0.000898 0.000785 -0.000078 -0.000098 -0.000167 5 H -0.001829 0.005177 0.004905 -0.000094 -0.000078 6 H 0.005032 -0.000248 -0.000094 0.003122 -0.000098 7 H 0.514775 -0.046356 -0.001830 0.005032 0.000898 8 Cl -0.046356 16.949915 0.005177 -0.000248 0.000785 9 H -0.001830 0.005177 0.547923 -0.032123 -0.044998 10 H 0.005032 -0.000248 -0.032123 0.536326 -0.043647 11 Cl 0.000898 0.000785 -0.044998 -0.043647 16.933730 Mulliken atomic charges: 1 1 C -0.369633 2 C -0.195731 3 C -0.369634 4 Cl -0.039076 5 H 0.202478 6 H 0.207508 7 H 0.233880 8 Cl -0.040703 9 H 0.202479 10 H 0.207506 11 Cl -0.039074 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040353 2 C 0.038149 3 C 0.040351 4 Cl -0.039076 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.040703 9 H 0.000000 10 H 0.000000 11 Cl -0.039074 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.334812 2 C 0.311809 3 C 0.334813 4 Cl -0.293706 5 H -0.025939 6 H -0.014281 7 H -0.008336 8 Cl -0.305247 9 H -0.025939 10 H -0.014282 11 Cl -0.293704 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.294592 2 C 0.303473 3 C 0.294591 4 Cl -0.293706 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.305247 9 H 0.000000 10 H 0.000000 11 Cl -0.293704 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1428.8946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.6943 Z= 1.2521 Tot= 2.9710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.7791 YY= -55.8247 ZZ= -54.5687 XY= 0.0000 XZ= 0.0000 YZ= -1.4123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0550 YY= 2.8995 ZZ= 4.1555 XY= 0.0000 XZ= 0.0000 YZ= -1.4123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.2990 ZZZ= 0.6709 XYY= -0.0001 XXY= 5.2940 XXZ= -0.1939 XZZ= 0.0001 YZZ= -0.0833 YYZ= 1.1015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1378.0390 YYYY= -323.7003 ZZZZ= -117.3662 XXXY= -0.0003 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= 1.0252 ZZZX= -0.0001 ZZZY= -0.0027 XXYY= -287.8799 XXZZ= -237.3713 YYZZ= -80.8091 XXYZ= -5.4619 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 4.179887682371D+02 E-N=-4.388051623929D+03 KE= 1.492528819039D+03 Exact polarizability: 76.814 0.000 58.607 0.000 -1.597 46.434 Approx polarizability: 97.076 0.000 87.011 0.000 -2.403 69.362 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679693 -0.000046456 -0.000499743 2 6 0.000000904 0.000217815 -0.000130676 3 6 -0.000679412 -0.000047453 -0.000498495 4 17 -0.000217267 -0.000062189 0.000390829 5 1 -0.000121761 0.000065265 -0.000084663 6 1 -0.000191506 0.000037537 0.000072999 7 1 -0.000000037 0.000024926 0.000139286 8 17 -0.000000184 -0.000230529 0.000231970 9 1 0.000121169 0.000065459 -0.000084489 10 1 0.000191748 0.000037743 0.000072874 11 17 0.000216653 -0.000062117 0.000390106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679693 RMS 0.000256066 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. 112 basis functions, 260 primitive gaussians, 112 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 417.9887682371 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 The nuclear repulsion energy is now 417.9887682371 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. SCF Done: E(RB+HF-LYP) = -1497.92225381 A.U. after 9 cycles Convg = 0.3989D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 112 NBasis= 112 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 112 NOA= 37 NOB= 37 NVA= 75 NVB= 75 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 60.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.55066-101.55066-101.54653 -10.28623 -10.27574 Alpha occ. eigenvalues -- -10.27573 -9.46710 -9.46709 -9.46299 -7.23138 Alpha occ. eigenvalues -- -7.23137 -7.22719 -7.22112 -7.22112 -7.22088 Alpha occ. eigenvalues -- -7.22088 -7.21700 -7.21688 -0.91043 -0.86663 Alpha occ. eigenvalues -- -0.83958 -0.76244 -0.68377 -0.62095 -0.52168 Alpha occ. eigenvalues -- -0.48457 -0.47316 -0.46665 -0.41596 -0.40800 Alpha occ. eigenvalues -- -0.40207 -0.32650 -0.31641 -0.31547 -0.30787 Alpha occ. eigenvalues -- -0.30619 -0.30411 Alpha virt. eigenvalues -- -0.02107 0.01119 0.04272 0.06904 0.10592 Alpha virt. eigenvalues -- 0.11815 0.13894 0.14533 0.17962 0.18526 Alpha virt. eigenvalues -- 0.33620 0.36894 0.39589 0.40238 0.41695 Alpha virt. eigenvalues -- 0.42868 0.43419 0.43993 0.45434 0.47048 Alpha virt. eigenvalues -- 0.47875 0.50252 0.50854 0.53339 0.55902 Alpha virt. eigenvalues -- 0.57261 0.60976 0.65589 0.66669 0.67514 Alpha virt. eigenvalues -- 0.79058 0.80531 0.82466 0.83935 0.85298 Alpha virt. eigenvalues -- 0.86219 0.86735 0.87248 0.87485 0.88771 Alpha virt. eigenvalues -- 0.89390 0.89680 0.92601 0.93263 0.97200 Alpha virt. eigenvalues -- 0.99726 1.05822 1.06880 1.07032 1.12547 Alpha virt. eigenvalues -- 1.20770 1.21987 1.38179 1.48823 1.50128 Alpha virt. eigenvalues -- 1.63923 1.72348 1.85345 1.86675 1.90908 Alpha virt. eigenvalues -- 1.99051 2.00316 2.11703 2.18425 2.22070 Alpha virt. eigenvalues -- 2.33327 2.33793 2.52108 2.63456 4.01762 Alpha virt. eigenvalues -- 4.15651 4.24518 4.28678 4.30363 4.43480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265281 0.281722 -0.032132 0.240810 0.356166 0.365956 2 C 0.281722 5.255127 0.281721 -0.056095 -0.034499 -0.034130 3 C -0.032132 0.281721 5.265280 0.004822 -0.002734 -0.003334 4 Cl 0.240810 -0.056095 0.004822 16.946479 -0.045265 -0.042392 5 H 0.356166 -0.034499 -0.002734 -0.045265 0.545804 -0.030353 6 H 0.365956 -0.034130 -0.003334 -0.042392 -0.030353 0.512996 7 H -0.044298 0.373251 -0.044299 0.001133 -0.001762 0.005007 8 Cl -0.063502 0.254243 -0.063502 0.000806 0.005125 -0.000462 9 H -0.002734 -0.034499 0.356166 -0.000078 0.004817 -0.000083 10 H -0.003334 -0.034131 0.365957 -0.000092 -0.000083 0.002852 11 Cl 0.004822 -0.056095 0.240811 -0.000172 -0.000078 -0.000092 7 8 9 10 11 1 C -0.044298 -0.063502 -0.002734 -0.003334 0.004822 2 C 0.373251 0.254243 -0.034499 -0.034131 -0.056095 3 C -0.044299 -0.063502 0.356166 0.365957 0.240811 4 Cl 0.001133 0.000806 -0.000078 -0.000092 -0.000172 5 H -0.001762 0.005125 0.004817 -0.000083 -0.000078 6 H 0.005007 -0.000462 -0.000083 0.002852 -0.000092 7 H 0.536162 -0.047717 -0.001762 0.005007 0.001133 8 Cl -0.047717 16.947448 0.005125 -0.000461 0.000806 9 H -0.001762 0.005125 0.545805 -0.030354 -0.045265 10 H 0.005007 -0.000461 -0.030354 0.512998 -0.042393 11 Cl 0.001133 0.000806 -0.045265 -0.042393 16.946476 Mulliken atomic charges: 1 1 C -0.368756 2 C -0.196613 3 C -0.368756 4 Cl -0.049955 5 H 0.202863 6 H 0.224035 7 H 0.218147 8 Cl -0.037909 9 H 0.202862 10 H 0.224034 11 Cl -0.049952 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058142 2 C 0.021534 3 C 0.058140 4 Cl -0.049955 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.037909 9 H 0.000000 10 H 0.000000 11 Cl -0.049952 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.333001 2 C 0.317714 3 C 0.333001 4 Cl -0.305058 5 H -0.024321 6 H -0.000206 7 H -0.021016 8 Cl -0.303529 9 H -0.024322 10 H -0.000206 11 Cl -0.305057 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.308474 2 C 0.296698 3 C 0.308473 4 Cl -0.305058 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.303529 9 H 0.000000 10 H 0.000000 11 Cl -0.305057 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1429.0244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -2.7096 Z= 1.6975 Tot= 3.1974 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1588 YY= -55.7721 ZZ= -54.4162 XY= 0.0000 XZ= 0.0001 YZ= -1.5182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3764 YY= 3.0103 ZZ= 4.3661 XY= 0.0000 XZ= 0.0001 YZ= -1.5182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.3267 ZZZ= 1.9358 XYY= -0.0001 XXY= 5.3173 XXZ= 1.4243 XZZ= 0.0001 YZZ= -0.1735 YYZ= 1.5582 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1384.4105 YYYY= -323.3057 ZZZZ= -116.3123 XXXY= -0.0003 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= 0.9848 ZZZX= -0.0001 ZZZY= -0.4346 XXYY= -288.0661 XXZZ= -237.6666 YYZZ= -80.6040 XXYZ= -6.0655 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 4.179887682371D+02 E-N=-4.388072918917D+03 KE= 1.492529873253D+03 Exact polarizability: 76.800 0.000 58.581 0.000 -1.579 46.285 Approx polarizability: 96.948 0.000 86.957 0.000 -2.376 69.132 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204525 -0.000275034 0.000470264 2 6 0.000000908 0.000588620 0.000047607 3 6 0.000204785 -0.000276027 0.000471508 4 17 0.000093185 0.000049940 -0.000365203 5 1 0.000041987 0.000131521 0.000134260 6 1 0.000098832 -0.000052795 -0.000154144 7 1 -0.000000033 -0.000124018 0.000077397 8 17 -0.000000187 -0.000171343 -0.000295933 9 1 -0.000042568 0.000131697 0.000134436 10 1 -0.000098588 -0.000052577 -0.000154284 11 17 -0.000093796 0.000050015 -0.000365909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588620 RMS 0.000220384 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= 2 Difference= 2.0496965041D-04 Isotropic polarizability= 60.59 Bohr**3. 1 2 3 1 0.768148D+02 2 -0.132872D-03 0.585947D+02 3 -0.763394D-04 -0.158813D+01 0.463582D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.1813639117D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 9.3032075852D-04 Max difference in off-diagonal hyperpolarizabilities= 4.7375350522D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.102152D-02 K= 2 block: 1 2 1 -0.712086D+01 2 0.122855D-02 -0.867097D+02 K= 3 block: 1 2 3 1 0.360115D+01 2 -0.126695D-03 0.691771D+01 3 0.110077D-03 -0.466253D+01 0.394541D+02 Full mass-weighted force constant matrix: Low frequencies --- -8.6018 0.0016 0.0035 0.0047 7.4463 7.4847 Low frequencies --- 72.6396 108.0320 145.9830 Diagonal vibrational polarizability: 6.7004935 11.7152537 17.1508364 Diagonal vibrational hyperpolarizability: -0.0008688 -95.5772025 195.8799273 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 -- 72.6377 108.0302 145.9803 Red. masses -- 7.8971 4.3741 9.5902 Frc consts -- 0.0245 0.0301 0.1204 IR Inten -- 3.8724 0.2986 3.1578 Raman Activ -- 0.6533 1.6119 1.9495 Depolar (P) -- 0.7348 0.7500 0.6781 Depolar (U) -- 0.8471 0.8571 0.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.15 -0.16 -0.07 -0.15 -0.13 -0.07 0.06 -0.20 2 6 0.00 -0.13 -0.17 -0.06 0.00 0.00 0.00 0.23 -0.22 3 6 0.02 -0.15 -0.16 -0.07 0.15 0.13 0.07 0.06 -0.20 4 17 0.07 0.16 0.17 -0.06 0.10 0.03 0.17 -0.17 0.11 5 1 0.08 -0.14 -0.38 -0.07 -0.13 -0.43 -0.23 0.07 -0.30 6 1 -0.19 -0.35 -0.08 -0.09 -0.43 -0.05 -0.17 -0.06 -0.16 7 1 0.00 -0.11 -0.18 -0.18 0.00 0.00 0.00 0.38 -0.24 8 17 0.00 -0.14 -0.14 0.19 0.00 0.00 0.00 0.21 0.03 9 1 -0.08 -0.14 -0.38 -0.07 0.13 0.43 0.23 0.07 -0.30 10 1 0.19 -0.35 -0.08 -0.09 0.43 0.05 0.17 -0.06 -0.16 11 17 -0.07 0.16 0.17 -0.06 -0.10 -0.03 -0.17 -0.17 0.11 4 5 6 A A A Frequencies -- 218.6107 284.5222 390.6702 Red. masses -- 3.9738 7.5627 3.0916 Frc consts -- 0.1119 0.3607 0.2780 IR Inten -- 0.1413 1.1061 6.5874 Raman Activ -- 0.1404 4.8577 3.3284 Depolar (P) -- 0.7500 0.3846 0.1787 Depolar (U) -- 0.8571 0.5556 0.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.18 0.17 0.10 0.07 0.07 -0.15 0.04 2 6 0.03 0.00 0.00 0.00 -0.09 0.06 0.00 0.01 0.24 3 6 0.00 -0.12 -0.18 -0.17 0.10 0.07 -0.07 -0.15 0.04 4 17 -0.10 0.04 -0.02 0.26 0.03 -0.06 0.04 0.01 -0.02 5 1 0.06 0.10 0.46 0.29 0.08 0.30 0.02 -0.13 -0.30 6 1 0.00 0.41 0.10 0.24 0.35 -0.01 0.22 -0.48 0.11 7 1 0.19 0.00 0.00 0.00 -0.15 0.06 0.00 0.01 0.24 8 17 0.18 0.00 0.00 0.00 -0.12 0.04 0.00 0.12 -0.06 9 1 0.06 -0.10 -0.46 -0.29 0.08 0.30 -0.02 -0.13 -0.30 10 1 0.00 -0.41 -0.10 -0.24 0.35 -0.01 -0.22 -0.48 0.11 11 17 -0.10 -0.04 0.02 -0.26 0.03 -0.06 -0.04 0.01 -0.02 7 8 9 A A A Frequencies -- 452.1528 632.9735 712.2467 Red. masses -- 4.0475 3.8756 7.8641 Frc consts -- 0.4875 0.9149 2.3505 IR Inten -- 16.8787 23.7357 56.8387 Raman Activ -- 0.3856 12.7336 6.8767 Depolar (P) -- 0.7500 0.3808 0.7500 Depolar (U) -- 0.8571 0.5515 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.19 0.14 -0.05 0.11 -0.01 0.31 0.19 -0.29 2 6 0.27 0.00 0.00 0.00 0.33 0.18 0.13 0.00 0.00 3 6 0.14 0.19 -0.14 0.05 0.11 -0.01 0.31 -0.19 0.29 4 17 -0.08 0.01 -0.01 0.00 -0.01 0.00 -0.14 -0.05 0.09 5 1 0.07 -0.18 -0.06 -0.26 0.15 -0.41 0.20 0.18 -0.17 6 1 0.17 -0.37 0.19 0.10 -0.29 0.09 0.20 0.15 -0.26 7 1 0.52 0.00 0.00 0.00 0.17 0.20 -0.20 0.00 0.00 8 17 -0.06 0.00 0.00 0.00 -0.17 -0.03 0.00 0.00 0.00 9 1 0.07 0.18 0.06 0.26 0.15 -0.41 0.20 -0.18 0.17 10 1 0.17 0.37 -0.19 -0.10 -0.29 0.09 0.20 -0.15 0.26 11 17 -0.08 -0.01 0.01 0.00 -0.01 0.00 -0.14 0.05 -0.09 10 11 12 A A A Frequencies -- 811.1943 876.4546 985.3380 Red. masses -- 5.5699 1.4941 1.7017 Frc consts -- 2.1595 0.6762 0.9734 IR Inten -- 8.4386 0.7440 25.1000 Raman Activ -- 24.4324 1.1554 5.0157 Depolar (P) -- 0.2346 0.7500 0.4891 Depolar (U) -- 0.3800 0.8571 0.6569 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.12 -0.20 0.04 -0.13 -0.04 0.01 -0.12 -0.05 2 6 0.00 -0.04 0.08 -0.04 0.00 0.00 0.00 0.16 0.05 3 6 -0.34 0.12 -0.20 0.04 0.13 0.04 -0.01 -0.12 -0.05 4 17 -0.08 -0.04 0.06 0.00 0.01 0.01 0.00 0.01 0.01 5 1 0.30 0.11 -0.12 0.12 -0.17 0.47 -0.07 -0.14 0.44 6 1 0.40 0.05 -0.18 0.03 0.36 -0.18 0.15 0.33 -0.19 7 1 0.00 0.05 0.06 -0.31 0.00 0.00 0.00 0.42 0.01 8 17 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 9 1 -0.30 0.11 -0.12 0.12 0.17 -0.47 0.07 -0.14 0.44 10 1 -0.40 0.05 -0.18 0.03 -0.36 0.18 -0.15 0.33 -0.19 11 17 0.08 -0.04 0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 13 14 15 A A A Frequencies -- 1053.7375 1059.8383 1194.0190 Red. masses -- 4.7104 2.7976 1.0852 Frc consts -- 3.0816 1.8514 0.9116 IR Inten -- 3.2659 2.2741 0.0003 Raman Activ -- 2.9489 3.2394 13.1440 Depolar (P) -- 0.6111 0.7500 0.7500 Depolar (U) -- 0.7586 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.07 -0.19 -0.13 0.00 -0.10 0.00 0.00 -0.01 2 6 0.00 -0.25 0.34 0.32 0.00 0.00 -0.08 0.00 0.00 3 6 0.19 0.07 -0.19 -0.13 0.00 0.11 0.00 0.00 0.01 4 17 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 5 1 -0.20 0.06 0.11 -0.43 0.01 0.16 -0.32 0.01 0.06 6 1 0.06 0.30 -0.29 -0.13 0.27 -0.19 0.58 -0.01 -0.08 7 1 0.00 -0.27 0.35 0.41 0.00 0.00 0.30 0.00 0.00 8 17 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.20 0.06 0.11 -0.43 -0.01 -0.16 -0.32 -0.01 -0.06 10 1 -0.06 0.30 -0.29 -0.13 -0.27 0.19 0.58 0.01 0.08 11 17 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1213.0284 1283.9243 1340.1305 Red. masses -- 1.0761 1.1217 1.1959 Frc consts -- 0.9329 1.0895 1.2655 IR Inten -- 8.3962 8.2751 17.7254 Raman Activ -- 3.5204 11.0432 6.3003 Depolar (P) -- 0.6896 0.7500 0.7448 Depolar (U) -- 0.8163 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.06 0.00 -0.04 -0.05 -0.02 -0.01 2 6 0.00 -0.02 0.07 -0.03 0.00 0.00 0.00 0.11 0.01 3 6 0.00 0.01 0.00 -0.06 0.00 0.04 0.05 -0.02 -0.01 4 17 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.37 0.00 -0.04 0.53 -0.03 -0.04 0.55 -0.04 -0.05 6 1 -0.41 0.01 0.05 0.10 0.07 -0.08 0.03 0.09 -0.06 7 1 0.00 0.62 -0.01 0.63 0.00 0.00 0.00 -0.58 0.10 8 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.37 0.00 -0.04 0.53 0.03 0.04 -0.55 -0.04 -0.05 10 1 0.41 0.01 0.05 0.10 -0.07 0.08 -0.03 0.09 -0.06 11 17 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 1359.2021 1381.6154 1493.2391 Red. masses -- 1.2042 1.3265 1.0922 Frc consts -- 1.3107 1.4918 1.4349 IR Inten -- 22.7172 29.7330 3.5690 Raman Activ -- 2.7268 2.8207 0.4049 Depolar (P) -- 0.7337 0.7500 0.7500 Depolar (U) -- 0.8464 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.03 0.08 -0.01 -0.03 -0.02 0.04 -0.04 2 6 0.00 -0.05 -0.04 -0.12 0.00 0.00 0.01 0.00 0.00 3 6 0.07 0.02 0.03 0.08 0.01 0.03 -0.02 -0.04 0.04 4 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.01 -0.09 -0.26 -0.01 0.10 0.07 -0.01 0.49 6 1 0.56 -0.05 -0.03 -0.42 0.01 0.02 0.01 -0.49 0.11 7 1 0.00 0.47 -0.11 0.67 0.00 0.00 -0.02 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 0.01 -0.09 -0.26 0.01 -0.10 0.07 0.01 -0.49 10 1 -0.56 -0.05 -0.03 -0.42 -0.01 -0.02 0.01 0.49 -0.11 11 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1504.9308 3093.1004 3101.6536 Red. masses -- 1.0865 1.0590 1.0587 Frc consts -- 1.4499 5.9693 6.0006 IR Inten -- 4.2572 6.2539 21.5500 Raman Activ -- 22.4632 0.6871 193.3944 Depolar (P) -- 0.7492 0.7500 0.0894 Depolar (U) -- 0.8566 0.8571 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.04 0.00 -0.04 0.03 0.00 -0.04 0.03 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.02 -0.04 0.04 0.00 0.04 -0.03 0.00 -0.04 0.03 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.01 -0.49 0.03 0.59 0.05 0.03 0.57 0.05 6 1 -0.01 0.48 -0.11 -0.04 -0.12 -0.36 -0.05 -0.12 -0.39 7 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.06 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 0.01 -0.49 0.03 -0.59 -0.05 -0.03 0.57 0.05 10 1 0.01 0.48 -0.11 -0.04 0.12 0.36 0.05 -0.12 -0.39 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3134.0946 3159.6684 3168.8732 Red. masses -- 1.0886 1.1083 1.1067 Frc consts -- 6.3001 6.5193 6.5475 IR Inten -- 0.6035 0.0016 7.8348 Raman Activ -- 81.4934 2.0288 75.3467 Depolar (P) -- 0.4680 0.7500 0.7438 Depolar (U) -- 0.6376 0.8571 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.01 -0.04 -0.05 0.01 0.04 0.05 2 6 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.02 0.01 -0.01 0.04 0.05 -0.01 0.04 0.05 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.15 -0.01 0.02 0.37 0.02 -0.02 -0.37 -0.02 6 1 -0.01 -0.04 -0.14 0.07 0.17 0.57 -0.07 -0.15 -0.53 7 1 0.00 0.12 0.94 0.00 0.00 0.00 0.00 -0.04 -0.30 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 -0.15 -0.01 0.02 -0.37 -0.02 0.02 -0.37 -0.02 10 1 0.01 -0.04 -0.14 0.07 -0.17 -0.57 0.07 -0.15 -0.53 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 17 and mass 34.96885 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 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Molecular mass: 145.94568 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 517.515552143.987982505.51865 X 1.00000 0.00000 0.00000 Y 0.00000 0.99939 -0.03499 Z 0.00000 0.03499 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16736 0.04040 0.03457 Rotational constants (GHZ): 3.48732 0.84177 0.72031 Zero-point vibrational energy 204752.0 (Joules/Mol) 48.93691 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.51 155.43 210.03 314.53 409.36 (Kelvin) 562.09 650.55 910.71 1024.76 1167.13 1261.02 1417.68 1516.09 1524.87 1717.92 1745.28 1847.28 1928.15 1955.59 1987.83 2148.44 2165.26 4450.28 4462.58 4509.26 4546.05 4559.30 Zero-point correction= 0.077986 (Hartree/Particle) Thermal correction to Energy= 0.085093 Thermal correction to Enthalpy= 0.086037 Thermal correction to Gibbs Free Energy= 0.044647 Sum of electronic and zero-point Energies= -1497.843089 Sum of electronic and thermal Energies= -1497.835981 Sum of electronic and thermal Enthalpies= -1497.835037 Sum of electronic and thermal Free Energies= -1497.876427 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.397 23.182 87.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.845 Rotational 0.889 2.981 29.410 Vibrational 51.619 17.220 16.858 Vibration 1 0.599 1.967 4.081 Vibration 2 0.606 1.943 3.304 Vibration 3 0.617 1.907 2.724 Vibration 4 0.646 1.813 1.971 Vibration 5 0.683 1.702 1.506 Vibration 6 0.758 1.490 0.998 Vibration 7 0.811 1.356 0.789 Q Log10(Q) Ln(Q) Total Bot 0.290925D-20 -20.536219 -47.286392 Total V=0 0.216144D+16 15.334744 35.309553 Vib (Bot) 0.703349D-34 -34.152829 -78.639796 Vib (Bot) 1 0.283830D+01 0.453059 1.043207 Vib (Bot) 2 0.189666D+01 0.277990 0.640095 Vib (Bot) 3 0.139061D+01 0.143204 0.329740 Vib (Bot) 4 0.905347D+00 -0.043185 -0.099437 Vib (Bot) 5 0.674113D+00 -0.171267 -0.394357 Vib (Bot) 6 0.459326D+00 -0.337879 -0.777995 Vib (Bot) 7 0.378605D+00 -0.421814 -0.971262 Vib (V=0) 0.522557D+02 1.718134 3.956149 Vib (V=0) 1 0.338201D+01 0.529175 1.218470 Vib (V=0) 2 0.246146D+01 0.391193 0.900755 Vib (V=0) 3 0.197776D+01 0.296175 0.681967 Vib (V=0) 4 0.153424D+01 0.185893 0.428036 Vib (V=0) 5 0.133930D+01 0.126879 0.292149 Vib (V=0) 6 0.117896D+01 0.071497 0.164629 Vib (V=0) 7 0.112717D+01 0.051989 0.119710 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.693014D+08 7.840742 18.053976 Rotational 0.596854D+06 5.775868 13.299428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263520 -0.000034768 -0.000104209 2 6 0.000194157 -0.000286046 0.000207169 3 6 0.000127260 0.000233934 -0.000103737 4 17 0.000042307 0.000049682 0.000011554 5 1 0.000068608 -0.000029545 0.000079791 6 1 0.000053064 0.000004362 -0.000048553 7 1 -0.000063130 0.000092495 0.000065356 8 17 -0.000077445 0.000113813 -0.000149859 9 1 0.000003015 -0.000074376 0.000080025 10 1 -0.000023423 -0.000048164 -0.000048547 11 17 -0.000060892 -0.000021387 0.000011010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286046 RMS 0.000113730 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000264( 1) -0.000035( 12) -0.000104( 23) 2 C 0.000194( 2) -0.000286( 13) 0.000207( 24) 3 C 0.000127( 3) 0.000234( 14) -0.000104( 25) 4 Cl 0.000042( 4) 0.000050( 15) 0.000012( 26) 5 H 0.000069( 5) -0.000030( 16) 0.000080( 27) 6 H 0.000053( 6) 0.000004( 17) -0.000049( 28) 7 H -0.000063( 7) 0.000092( 18) 0.000065( 29) 8 Cl -0.000077( 8) 0.000114( 19) -0.000150( 30) 9 H 0.000003( 9) -0.000074( 20) 0.000080( 31) 10 H -0.000023( 10) -0.000048( 21) -0.000049( 32) 11 Cl -0.000061( 11) -0.000021( 22) 0.000011( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000286046 RMS 0.000113730 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 --- 0.00179 0.00279 0.00989 0.02146 0.02986 Eigenvalues --- 0.03383 0.04137 0.06066 0.06213 0.06567 Eigenvalues --- 0.07850 0.09870 0.10186 0.11459 0.15377 Eigenvalues --- 0.16601 0.17403 0.21638 0.29883 0.36943 Eigenvalues --- 0.47308 0.55304 0.66813 0.71865 0.81225 Eigenvalues --- 0.87430 0.91361 Angle between quadratic step and forces= 69.32 degrees. Linear search not attempted -- first point. TrRot= -0.000046 0.000061 -0.000344 0.000000 -0.000013 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.97176 -0.00026 0.00000 -0.00028 -0.00033 -2.97209 Y1 0.16791 -0.00003 0.00000 -0.00035 -0.00029 0.16762 Z1 -0.15875 -0.00010 0.00000 0.00028 -0.00010 -0.15886 X2 -0.09068 0.00019 0.00000 0.00041 0.00037 -0.09031 Y2 0.13294 -0.00029 0.00000 -0.00060 -0.00054 0.13240 Z2 -0.35126 0.00021 0.00000 0.00183 0.00148 -0.34979 X3 0.92557 0.00013 0.00000 0.00043 0.00038 0.92595 Y3 2.82899 0.00023 0.00000 0.00014 0.00020 2.82919 Z3 -0.15775 -0.00010 0.00000 0.00032 -0.00001 -0.15776 X4 -4.38102 0.00004 0.00000 0.00032 0.00029 -4.38073 Y4 -2.84845 0.00005 0.00000 0.00039 0.00045 -2.84800 Z4 -0.88891 0.00001 0.00000 -0.00156 -0.00196 -0.89088 X5 -3.74080 0.00007 0.00000 0.00135 0.00132 -3.73948 Y5 1.51464 -0.00003 0.00000 0.00078 0.00084 1.51548 Z5 -1.52396 0.00008 0.00000 0.00092 0.00053 -1.52344 X6 -3.58731 0.00005 0.00000 -0.00047 -0.00054 -3.58785 Y6 0.69105 0.00000 0.00000 -0.00080 -0.00074 0.69031 Z6 1.73922 -0.00005 0.00000 0.00019 -0.00020 1.73902 X7 0.48985 -0.00006 0.00000 -0.00026 -0.00028 0.48957 Y7 -0.71661 0.00009 0.00000 0.00041 0.00047 -0.71613 Z7 -2.13966 0.00007 0.00000 0.00143 0.00109 -2.13857 X8 1.25312 -0.00008 0.00000 -0.00025 -0.00032 1.25280 Y8 -1.83610 0.00011 0.00000 0.00035 0.00041 -1.83568 Z8 2.11157 -0.00015 0.00000 0.00079 0.00046 2.11203 X9 -0.04825 0.00000 0.00000 -0.00123 -0.00126 -0.04951 Y9 4.03584 -0.00007 0.00000 -0.00092 -0.00086 4.03498 Z9 -1.52307 0.00008 0.00000 0.00102 0.00067 -1.52239 X10 0.66167 -0.00002 0.00000 0.00097 0.00090 0.66257 Y10 3.59234 -0.00005 0.00000 0.00009 0.00015 3.59248 Z10 1.74029 -0.00005 0.00000 0.00026 -0.00007 1.74022 X11 4.24826 -0.00006 0.00000 -0.00049 -0.00053 4.24773 Y11 3.04358 -0.00002 0.00000 -0.00015 -0.00009 3.04350 Z11 -0.88655 0.00001 0.00000 -0.00159 -0.00188 -0.88844 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-5.363932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H5Cl3|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2,3-Trichloropropane (ClCH2CH( Cl)CH2||0,1|C,-1.5725892381,0.0888538429,-0.0840089651|C,-0.0479860799 ,0.0703502664,-0.1858812677|C,0.4897888108,1.4970382371,-0.0834756451| Cl,-2.3183362083,-1.5073335251,-0.4703930276|H,-1.9795479374,0.8015143 791,-0.8064457136|H,-1.8983226614,0.3656901935,0.9203547282|H,0.259219 8355,-0.3792128345,-1.1322586494|Cl,0.6631213231,-0.9716205677,1.11739 48092|H,-0.0255318926,2.1356766143,-0.8059727507|H,0.3501411183,1.9009 824911,0.9209224028|Cl,2.2480831547,1.6105949798,-0.4691432374||Versio n=x86-Win32-G03RevB.04|State=1-A|HF=-1497.9210745|RMSD=4.411e-009|RMSF 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EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 27 minutes 42.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 01:21:54 2010.