Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1752. 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; -------------------------------------- 2-Chloropropene (Isopropenyl chloride) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.07889 -0.13912 -0.44036 Cl 0.08205 0.37406 1.25764 C 1.23194 -0.41504 -1.04409 H 2.18741 -0.33901 -0.538 H 1.23182 -0.73048 -2.08351 C -1.29058 -0.21231 -1.04361 H -1.22566 -0.53356 -2.08771 H -1.78742 0.76409 -1.00632 H -1.92253 -0.92111 -0.49601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078887 -0.139123 -0.440356 2 17 0 0.082052 0.374056 1.257638 3 6 0 1.231943 -0.415045 -1.044086 4 1 0 2.187412 -0.339009 -0.538002 5 1 0 1.231822 -0.730482 -2.083514 6 6 0 -1.290581 -0.212311 -1.043606 7 1 0 -1.225659 -0.533564 -2.087708 8 1 0 -1.787422 0.764092 -1.006317 9 1 0 -1.922530 -0.921112 -0.496011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.773850 0.000000 3 C 1.330474 2.691256 0.000000 4 H 2.120227 2.857503 1.083892 0.000000 5 H 2.092590 3.702063 1.086238 1.858766 0.000000 6 C 1.498236 2.742931 2.530659 3.516834 2.777126 7 H 2.138035 3.704757 2.672640 3.753464 2.465362 8 H 2.149237 2.961849 3.241659 4.151560 3.536939 9 H 2.149483 2.961603 3.241480 4.151172 3.536445 6 7 8 9 6 C 0.000000 7 H 1.094335 0.000000 8 H 1.096177 1.780139 0.000000 9 H 1.096183 1.780259 1.765950 0.000000 Stoichiometry C3H5Cl Framework group C1[X(C3H5Cl)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447582 0.138428 -0.000496 2 17 0 -1.311638 -0.088927 0.000057 3 6 0 0.949472 1.370607 -0.000023 4 1 0 0.322810 2.254980 0.000337 5 1 0 2.026504 1.511721 0.000734 6 6 0 1.219592 -1.145594 0.000106 7 1 0 2.294260 -0.939058 0.000074 8 1 0 0.977298 -1.748416 -0.882789 9 1 0 0.977100 -1.748113 0.883161 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2281084 4.8805725 3.2569100 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.845807200372 0.261590664575 -0.000937875821 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.845807200372 0.261590664575 -0.000937875821 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.845807200372 0.261590664575 -0.000937875821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.845807200372 0.261590664575 -0.000937875821 0.8000000000D+00 0.1000000000D+01 Atom Cl2 Shell 5 S 6 bf 16 - 16 -2.478636638285 -0.168048018651 0.000107178624 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 Cl2 Shell 6 SP 6 bf 17 - 20 -2.478636638285 -0.168048018651 0.000107178624 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 Cl2 Shell 7 SP 3 bf 21 - 24 -2.478636638285 -0.168048018651 0.000107178624 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 Cl2 Shell 8 SP 1 bf 25 - 28 -2.478636638285 -0.168048018651 0.000107178624 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl2 Shell 9 D 1 bf 29 - 34 -2.478636638285 -0.168048018651 0.000107178624 0.7500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 1.794241964819 2.590072390123 -0.000043687581 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 11 SP 3 bf 36 - 39 1.794241964819 2.590072390123 -0.000043687581 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 12 SP 1 bf 40 - 43 1.794241964819 2.590072390123 -0.000043687581 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 1.794241964819 2.590072390123 -0.000043687581 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 14 S 3 bf 50 - 50 0.610022017792 4.261295203223 0.000636694788 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 15 S 1 bf 51 - 51 0.610022017792 4.261295203223 0.000636694788 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 3.829538334629 2.856738037246 0.001386289381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 3.829538334629 2.856738037246 0.001386289381 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 18 S 6 bf 54 - 54 2.304694450806 -2.164858675854 0.000199977921 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 19 SP 3 bf 55 - 58 2.304694450806 -2.164858675854 0.000199977921 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 20 SP 1 bf 59 - 62 2.304694450806 -2.164858675854 0.000199977921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 21 D 1 bf 63 - 68 2.304694450806 -2.164858675854 0.000199977921 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 69 - 69 4.335522794085 -1.774561638773 0.000140209653 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 4.335522794085 -1.774561638773 0.000140209653 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 24 S 3 bf 71 - 71 1.846826275819 -3.304027508080 -1.668228901278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 25 S 1 bf 72 - 72 1.846826275819 -3.304027508080 -1.668228901278 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 1.846451732541 -3.303454049619 1.668933183740 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 1.846451732541 -3.303454049619 1.668933183740 0.1612777588D+00 0.1000000000D+01 There are 74 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597914. 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) = -577.507096407 A.U. after 14 cycles Convg = 0.4553D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4283105. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 151 with in-core refinement. Isotropic polarizability for W= 0.000000 40.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54156 -10.25607 -10.20035 -10.19295 -9.45821 Alpha occ. eigenvalues -- -7.22192 -7.21264 -7.21219 -0.87079 -0.76368 Alpha occ. eigenvalues -- -0.70632 -0.54721 -0.47590 -0.45238 -0.43471 Alpha occ. eigenvalues -- -0.39364 -0.37383 -0.34125 -0.30643 -0.25351 Alpha virt. eigenvalues -- 0.00668 0.03387 0.10317 0.13927 0.16037 Alpha virt. eigenvalues -- 0.16846 0.17147 0.25992 0.32043 0.37904 Alpha virt. eigenvalues -- 0.42724 0.45504 0.47965 0.49425 0.51669 Alpha virt. eigenvalues -- 0.53141 0.61707 0.64128 0.66075 0.69366 Alpha virt. eigenvalues -- 0.72200 0.83397 0.83715 0.85756 0.86984 Alpha virt. eigenvalues -- 0.88111 0.89790 0.92982 0.93027 0.95278 Alpha virt. eigenvalues -- 1.05577 1.07619 1.16210 1.24014 1.36944 Alpha virt. eigenvalues -- 1.44377 1.55442 1.72449 1.80736 1.86314 Alpha virt. eigenvalues -- 1.96243 2.00649 2.06029 2.21596 2.29202 Alpha virt. eigenvalues -- 2.31421 2.41664 2.42942 2.74215 2.80925 Alpha virt. eigenvalues -- 4.05224 4.17402 4.27385 4.40015 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54156 -10.25607 -10.20035 -10.19295 -9.45821 1 1 C 1S 0.00000 0.99287 -0.00246 -0.00730 -0.00012 2 2S 0.00008 0.04890 -0.00027 -0.00085 0.00031 3 2PX -0.00005 -0.00068 -0.00019 -0.00021 0.00027 4 2PY 0.00000 -0.00018 0.00020 -0.00043 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00007 -0.01499 0.00397 0.00467 0.00105 7 3PX -0.00012 0.00033 0.00185 0.00107 0.00084 8 3PY 0.00002 -0.00033 -0.00287 0.00232 -0.00017 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00004 -0.00933 -0.00018 -0.00019 -0.00102 11 4YY 0.00003 -0.00883 -0.00037 -0.00026 -0.00031 12 4ZZ -0.00001 -0.00930 -0.00012 -0.00006 -0.00006 13 4XY -0.00001 0.00007 0.00016 -0.00003 -0.00012 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 Cl 1S 0.99600 -0.00001 0.00000 0.00000 -0.28466 17 2S 0.01517 -0.00002 -0.00005 -0.00003 1.02223 18 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0.01242 0.00294 61 62 63 64 65 61 3PY 0.08734 62 3PZ 0.00000 0.09587 63 4XX 0.00000 0.00000 0.00161 64 4YY 0.00000 0.00000 -0.00014 0.00078 65 4ZZ 0.00000 0.00000 -0.00022 0.00004 0.00119 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 H 1S 0.00268 0.00000 0.00666 -0.00089 -0.00084 70 2S 0.00218 0.00000 0.00564 -0.00210 -0.00223 71 8 H 1S 0.01940 0.04207 -0.00081 -0.00020 0.00271 72 2S 0.01734 0.03779 -0.00179 -0.00003 0.00247 73 9 H 1S 0.01938 0.04208 -0.00081 -0.00020 0.00271 74 2S 0.01730 0.03780 -0.00179 -0.00003 0.00247 66 67 68 69 70 66 4XY 0.00073 67 4XZ 0.00000 0.00029 68 4YZ 0.00000 0.00000 0.00155 69 7 H 1S 0.00064 0.00000 0.00000 0.21129 70 2S 0.00011 0.00000 0.00000 0.10256 0.13028 71 8 H 1S 0.00027 0.00051 0.00312 -0.00040 -0.00582 72 2S 0.00005 0.00009 0.00071 -0.00555 -0.01439 73 9 H 1S 0.00027 0.00051 0.00312 -0.00040 -0.00582 74 2S 0.00005 0.00009 0.00071 -0.00555 -0.01438 71 72 73 74 71 8 H 1S 0.21033 72 2S 0.10125 0.12958 73 9 H 1S -0.00040 -0.00645 0.21033 74 2S -0.00645 -0.01973 0.10123 0.12953 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.72228 3 2PX 0.57153 4 2PY 0.79392 5 2PZ 0.60487 6 3S 0.49837 7 3PX 0.18433 8 3PY 0.18262 9 3PZ 0.40834 10 4XX 0.00891 11 4YY 0.00530 12 4ZZ -0.02498 13 4XY 0.01420 14 4XZ 0.00552 15 4YZ 0.00863 16 2 Cl 1S 1.99865 17 2S 1.98787 18 2PX 1.98850 19 2PY 1.99233 20 2PZ 1.99237 21 3S 1.46411 22 3PX 0.98064 23 3PY 1.32338 24 3PZ 1.30357 25 4S 0.52630 26 4PX 0.23952 27 4PY 0.63034 28 4PZ 0.63718 29 5XX 0.01513 30 5YY -0.02072 31 5ZZ -0.02132 32 5XY 0.00451 33 5XZ 0.00588 34 5YZ 0.00030 35 3 C 1S 1.99168 36 2S 0.70086 37 2PX 0.73831 38 2PY 0.75447 39 2PZ 0.58132 40 3S 0.57828 41 3PX 0.27473 42 3PY 0.24948 43 3PZ 0.45841 44 4XX 0.01393 45 4YY 0.00824 46 4ZZ -0.02602 47 4XY 0.00963 48 4XZ 0.00070 49 4YZ 0.00447 50 4 H 1S 0.52475 51 2S 0.30805 52 5 H 1S 0.52550 53 2S 0.31896 54 6 C 1S 1.99185 55 2S 0.67972 56 2PX 0.71370 57 2PY 0.70026 58 2PZ 0.72738 59 3S 0.63763 60 3PX 0.32600 61 3PY 0.30928 62 3PZ 0.36777 63 4XX 0.00564 64 4YY -0.00162 65 4ZZ 0.00517 66 4XY 0.00612 67 4XZ 0.00204 68 4YZ 0.01149 69 7 H 1S 0.52440 70 2S 0.31017 71 8 H 1S 0.52153 72 2S 0.29997 73 9 H 1S 0.52152 74 2S 0.29994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812521 0.251872 0.677623 -0.024916 -0.029448 0.383642 2 Cl 0.251872 16.939612 -0.077125 -0.002843 0.004502 -0.074492 3 C 0.677623 -0.077125 5.060089 0.367568 0.364415 -0.051424 4 H -0.024916 -0.002843 0.367568 0.523349 -0.034923 0.004820 5 H -0.029448 0.004502 0.364415 -0.034923 0.543559 -0.007155 6 C 0.383642 -0.074492 -0.051424 0.004820 -0.007155 5.122316 7 H -0.031673 0.004524 -0.002465 0.000071 0.003192 0.366542 8 H -0.031945 0.001243 -0.000093 -0.000163 0.000159 0.369081 9 H -0.031918 0.001243 -0.000110 -0.000163 0.000159 0.369112 7 8 9 1 C -0.031673 -0.031945 -0.031918 2 Cl 0.004524 0.001243 0.001243 3 C -0.002465 -0.000093 -0.000110 4 H 0.000071 -0.000163 -0.000163 5 H 0.003192 0.000159 0.000159 6 C 0.366542 0.369081 0.369112 7 H 0.546682 -0.026161 -0.026145 8 H -0.026161 0.542404 -0.033028 9 H -0.026145 -0.033028 0.542310 Mulliken atomic charges: 1 1 C 0.024240 2 Cl -0.048535 3 C -0.338479 4 H 0.167201 5 H 0.155541 6 C -0.482443 7 H 0.165433 8 H 0.178502 9 H 0.178540 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024240 2 Cl -0.048535 3 C -0.015738 4 H 0.000000 5 H 0.000000 6 C 0.040032 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.488366 2 Cl -0.366933 3 C -0.233327 4 H 0.062539 5 H 0.037816 6 C 0.012042 7 H -0.004818 8 H 0.002138 9 H 0.002176 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.488366 2 Cl -0.366933 3 C -0.132971 4 H 0.000000 5 H 0.000000 6 C 0.011538 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.5355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8010 Y= -0.1268 Z= 0.0010 Tot= 1.8055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4303 YY= -29.3314 ZZ= -32.8221 XY= -0.2542 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4309 YY= 1.5299 ZZ= -1.9608 XY= -0.2542 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8803 YYY= 2.2955 ZZZ= 0.0026 XYY= 0.0621 XXY= 0.2832 XXZ= 0.0053 XZZ= -2.2203 YZZ= -2.5445 YYZ= 0.0048 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7594 YYYY= -184.1876 ZZZZ= -41.1903 XXXY= 5.0804 XXXZ= 0.0020 YYYX= 0.0863 YYYZ= 0.0066 ZZZX= 0.0014 ZZZY= 0.0008 XXYY= -80.1788 XXZZ= -58.1532 YYZZ= -39.3435 XXYZ= 0.0044 YYXZ= 0.0049 ZZXY= -1.8155 N-N= 1.480885674132D+02 E-N=-1.660961945918D+03 KE= 5.748997365854D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54156 136.90705 2 (A)--O -10.25607 15.88471 3 (A)--O -10.20035 15.88157 4 (A)--O -10.19295 15.87848 5 (A)--O -9.45821 21.54746 6 (A)--O -7.22192 20.53247 7 (A)--O -7.21264 20.55471 8 (A)--O -7.21219 20.55157 9 (A)--O -0.87079 2.30651 10 (A)--O -0.76368 2.16075 11 (A)--O -0.70632 1.45669 12 (A)--O -0.54721 1.64282 13 (A)--O -0.47590 1.27358 14 (A)--O -0.45238 1.26103 15 (A)--O -0.43471 0.98674 16 (A)--O -0.39364 1.24794 17 (A)--O -0.37383 1.65092 18 (A)--O -0.34125 1.85073 19 (A)--O -0.30643 2.33395 20 (A)--O -0.25351 1.54019 21 (A)--V 0.00668 1.38746 22 (A)--V 0.03387 2.14473 23 (A)--V 0.10317 0.95248 24 (A)--V 0.13927 1.07064 25 (A)--V 0.16037 1.21612 26 (A)--V 0.16846 0.97824 27 (A)--V 0.17147 1.10041 28 (A)--V 0.25992 1.38999 29 (A)--V 0.32043 1.30140 30 (A)--V 0.37904 1.90951 31 (A)--V 0.42724 2.75131 32 (A)--V 0.45504 2.55174 33 (A)--V 0.47965 2.60936 34 (A)--V 0.49425 1.84588 35 (A)--V 0.51669 1.85963 36 (A)--V 0.53141 1.97846 37 (A)--V 0.61707 1.89286 38 (A)--V 0.64128 2.35748 39 (A)--V 0.66075 2.16826 40 (A)--V 0.69366 2.23801 41 (A)--V 0.72200 2.41868 42 (A)--V 0.83397 2.69001 43 (A)--V 0.83715 2.55636 44 (A)--V 0.85756 2.56202 45 (A)--V 0.86984 2.44774 46 (A)--V 0.88111 2.60392 47 (A)--V 0.89790 2.53994 48 (A)--V 0.92982 2.64697 49 (A)--V 0.93027 2.49588 50 (A)--V 0.95278 2.74978 51 (A)--V 1.05577 2.79645 52 (A)--V 1.07619 2.65424 53 (A)--V 1.16210 2.45490 54 (A)--V 1.24014 2.44419 55 (A)--V 1.36944 2.57895 56 (A)--V 1.44377 2.67924 57 (A)--V 1.55442 2.74891 58 (A)--V 1.72449 2.91347 59 (A)--V 1.80736 3.16213 60 (A)--V 1.86314 3.37932 61 (A)--V 1.96243 3.30146 62 (A)--V 2.00649 3.23416 63 (A)--V 2.06029 3.45274 64 (A)--V 2.21596 3.65768 65 (A)--V 2.29202 3.65662 66 (A)--V 2.31421 3.74631 67 (A)--V 2.41664 3.70183 68 (A)--V 2.42942 3.96212 69 (A)--V 2.74215 4.76779 70 (A)--V 2.80925 4.64789 71 (A)--V 4.05224 10.66222 72 (A)--V 4.17402 10.46844 73 (A)--V 4.27385 13.02442 74 (A)--V 4.40015 11.13761 Total kinetic energy from orbitals= 5.748997365854D+02 Exact polarizability: 50.886 5.721 48.517 0.001 0.004 23.401 Approx polarizability: 72.169 13.470 70.618 0.001 0.009 32.480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012079 -0.000064377 0.000186040 2 17 0.000011493 0.000006170 -0.000096515 3 6 -0.000013084 -0.000026151 -0.000024026 4 1 0.000009556 0.000011827 -0.000011348 5 1 0.000010263 0.000027054 -0.000006634 6 6 -0.000056167 0.000065330 -0.000019996 7 1 0.000013544 -0.000010754 -0.000006037 8 1 -0.000011570 -0.000004508 -0.000012747 9 1 0.000023885 -0.000004591 -0.000008736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186040 RMS 0.000047220 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000012( 1) -0.000064( 10) 0.000186( 19) 2 Cl 0.000011( 2) 0.000006( 11) -0.000097( 20) 3 C -0.000013( 3) -0.000026( 12) -0.000024( 21) 4 H 0.000010( 4) 0.000012( 13) -0.000011( 22) 5 H 0.000010( 5) 0.000027( 14) -0.000007( 23) 6 C -0.000056( 6) 0.000065( 15) -0.000020( 24) 7 H 0.000014( 7) -0.000011( 16) -0.000006( 25) 8 H -0.000012( 8) -0.000005( 17) -0.000013( 26) 9 H 0.000024( 9) -0.000005( 18) -0.000009( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000186040 RMS 0.000047220 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.505848357 A.U. after 10 cycles Convg = 0.2399D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 41.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54011 -10.25749 -10.20382 -10.19473 -9.45669 Alpha occ. eigenvalues -- -7.22047 -7.21109 -7.21062 -0.87059 -0.76477 Alpha occ. eigenvalues -- -0.70888 -0.54887 -0.47736 -0.45491 -0.43755 Alpha occ. eigenvalues -- -0.39646 -0.37495 -0.34071 -0.30479 -0.25426 Alpha virt. eigenvalues -- 0.00495 0.03437 0.09856 0.13582 0.15808 Alpha virt. eigenvalues -- 0.16556 0.16744 0.25678 0.31897 0.37999 Alpha virt. eigenvalues -- 0.43105 0.45698 0.48032 0.49241 0.51492 Alpha virt. eigenvalues -- 0.52940 0.61427 0.64023 0.65832 0.69181 Alpha virt. eigenvalues -- 0.71943 0.83144 0.83632 0.85505 0.86897 Alpha virt. eigenvalues -- 0.88244 0.89636 0.92688 0.93080 0.94919 Alpha virt. eigenvalues -- 1.05590 1.07678 1.15950 1.23874 1.36719 Alpha virt. eigenvalues -- 1.44194 1.55290 1.72239 1.80506 1.86093 Alpha virt. eigenvalues -- 1.96078 2.00400 2.05810 2.21365 2.28899 Alpha virt. eigenvalues -- 2.31117 2.41482 2.42717 2.74034 2.80734 Alpha virt. eigenvalues -- 4.05074 4.17198 4.27352 4.39895 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808435 0.256759 0.676039 -0.023439 -0.030251 0.383673 2 Cl 0.256759 16.920083 -0.076984 -0.002694 0.004514 -0.074676 3 C 0.676039 -0.076984 5.066278 0.367473 0.362639 -0.053333 4 H -0.023439 -0.002694 0.367473 0.518834 -0.035565 0.004849 5 H -0.030251 0.004514 0.362639 -0.035565 0.556380 -0.007325 6 C 0.383673 -0.074676 -0.053333 0.004849 -0.007325 5.127143 7 H -0.031848 0.004556 -0.002401 0.000067 0.003318 0.363726 8 H -0.031480 0.001289 -0.000058 -0.000162 0.000161 0.369048 9 H -0.031451 0.001289 -0.000075 -0.000162 0.000161 0.369078 7 8 9 1 C -0.031848 -0.031480 -0.031451 2 Cl 0.004556 0.001289 0.001289 3 C -0.002401 -0.000058 -0.000075 4 H 0.000067 -0.000162 -0.000162 5 H 0.003318 0.000161 0.000161 6 C 0.363726 0.369048 0.369078 7 H 0.559936 -0.026821 -0.026805 8 H -0.026821 0.541150 -0.032758 9 H -0.026805 -0.032758 0.541054 Mulliken atomic charges: 1 1 C 0.023564 2 Cl -0.034136 3 C -0.339579 4 H 0.170799 5 H 0.145968 6 C -0.482184 7 H 0.156272 8 H 0.179629 9 H 0.179668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.023564 2 Cl -0.034136 3 C -0.022812 4 H 0.000000 5 H 0.000000 6 C 0.033385 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.486278 2 Cl -0.352348 3 C -0.235740 4 H 0.064528 5 H 0.029826 6 C 0.015538 7 H -0.012850 8 H 0.002365 9 H 0.002403 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.486278 2 Cl -0.352348 3 C -0.141386 4 H 0.000000 5 H 0.000000 6 C 0.007456 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.6614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5562 Y= -0.1545 Z= 0.0010 Tot= 1.5638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5601 YY= -29.3818 ZZ= -32.8112 XY= -0.2887 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3576 YY= 1.5359 ZZ= -1.8935 XY= -0.2887 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3232 YYY= 2.2281 ZZZ= 0.0026 XYY= -0.3130 XXY= 0.2086 XXZ= 0.0052 XZZ= -2.3410 YZZ= -2.5769 YYZ= 0.0048 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0684 YYYY= -184.3235 ZZZZ= -41.1550 XXXY= 5.0493 XXXZ= 0.0016 YYYX= -0.1259 YYYZ= 0.0066 ZZZX= 0.0013 ZZZY= 0.0008 XXYY= -80.7670 XXZZ= -58.1692 YYZZ= -39.3669 XXYZ= 0.0042 YYXZ= 0.0048 ZZXY= -1.8435 N-N= 1.480885674132D+02 E-N=-1.660931102887D+03 KE= 5.748984006813D+02 Exact polarizability: 51.083 5.792 48.516 0.001 0.004 23.390 Approx polarizability: 72.598 13.617 70.627 0.001 0.009 32.466 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002262523 -0.000252503 0.000115023 2 17 0.001561157 0.000072800 -0.000035286 3 6 0.000373880 0.000179494 0.000018337 4 1 -0.000039257 -0.000072337 -0.000015252 5 1 0.000169395 0.000044052 -0.000028004 6 6 0.000143380 -0.000039658 -0.000063837 7 1 0.000270389 0.000053785 0.000007539 8 1 -0.000104051 -0.000010160 0.000057751 9 1 -0.000112370 0.000024526 -0.000056270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262523 RMS 0.000543768 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.508526167 A.U. after 10 cycles Convg = 0.2329D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54306 -10.25465 -10.19689 -10.19118 -9.45977 Alpha occ. eigenvalues -- -7.22340 -7.21422 -7.21380 -0.87106 -0.76258 Alpha occ. eigenvalues -- -0.70376 -0.54559 -0.47450 -0.44990 -0.43192 Alpha occ. eigenvalues -- -0.39078 -0.37268 -0.34185 -0.30806 -0.25270 Alpha virt. eigenvalues -- 0.00841 0.03330 0.10768 0.14273 0.16210 Alpha virt. eigenvalues -- 0.17134 0.17610 0.26307 0.32180 0.37804 Alpha virt. eigenvalues -- 0.42352 0.45297 0.47891 0.49596 0.51871 Alpha virt. eigenvalues -- 0.53348 0.61989 0.64233 0.66316 0.69550 Alpha virt. eigenvalues -- 0.72457 0.83642 0.83793 0.85983 0.87038 Alpha virt. eigenvalues -- 0.87996 0.89976 0.92974 0.93276 0.95648 Alpha virt. eigenvalues -- 1.05561 1.07562 1.16469 1.24153 1.37169 Alpha virt. eigenvalues -- 1.44561 1.55593 1.72657 1.80964 1.86534 Alpha virt. eigenvalues -- 1.96408 2.00897 2.06247 2.21826 2.29504 Alpha virt. eigenvalues -- 2.31725 2.41846 2.43166 2.74394 2.81115 Alpha virt. eigenvalues -- 4.05371 4.17602 4.27416 4.40138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.817094 0.246759 0.679132 -0.026406 -0.028646 0.383448 2 Cl 0.246759 16.959336 -0.077289 -0.002996 0.004488 -0.074307 3 C 0.679132 -0.077289 5.054211 0.367646 0.365964 -0.049572 4 H -0.026406 -0.002996 0.367646 0.527909 -0.034289 0.004792 5 H -0.028646 0.004488 0.365964 -0.034289 0.531076 -0.006993 6 C 0.383448 -0.074307 -0.049572 0.004792 -0.006993 5.117957 7 H -0.031468 0.004491 -0.002528 0.000074 0.003071 0.369075 8 H -0.032408 0.001197 -0.000127 -0.000165 0.000157 0.369111 9 H -0.032382 0.001197 -0.000144 -0.000164 0.000157 0.369144 7 8 9 1 C -0.031468 -0.032408 -0.032382 2 Cl 0.004491 0.001197 0.001197 3 C -0.002528 -0.000127 -0.000144 4 H 0.000074 -0.000165 -0.000164 5 H 0.003071 0.000157 0.000157 6 C 0.369075 0.369111 0.369144 7 H 0.533762 -0.025506 -0.025490 8 H -0.025506 0.543654 -0.033304 9 H -0.025490 -0.033304 0.543561 Mulliken atomic charges: 1 1 C 0.024878 2 Cl -0.062876 3 C -0.337294 4 H 0.163598 5 H 0.165014 6 C -0.482654 7 H 0.174519 8 H 0.177389 9 H 0.177425 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024878 2 Cl -0.062876 3 C -0.008681 4 H 0.000000 5 H 0.000000 6 C 0.046679 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.490635 2 Cl -0.381587 3 C -0.230960 4 H 0.060555 5 H 0.045759 6 C 0.008546 7 H 0.003171 8 H 0.001922 9 H 0.001958 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.490635 2 Cl -0.381587 3 C -0.124645 4 H 0.000000 5 H 0.000000 6 C 0.015597 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.4125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0450 Y= -0.0995 Z= 0.0010 Tot= 2.0474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.3037 YY= -29.2814 ZZ= -32.8332 XY= -0.2203 XZ= 0.0011 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5024 YY= 1.5247 ZZ= -2.0270 XY= -0.2203 XZ= 0.0011 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4455 YYY= 2.3611 ZZZ= 0.0026 XYY= 0.4352 XXY= 0.3568 XXZ= 0.0053 XZZ= -2.1004 YZZ= -2.5125 YYZ= 0.0048 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -267.4924 YYYY= -184.0562 ZZZZ= -41.2259 XXXY= 5.1084 XXXZ= 0.0024 YYYX= 0.2955 YYYZ= 0.0066 ZZZX= 0.0014 ZZZY= 0.0008 XXYY= -79.5978 XXZZ= -58.1390 YYZZ= -39.3207 XXYZ= 0.0045 YYXZ= 0.0050 ZZXY= -1.7880 N-N= 1.480885674132D+02 E-N=-1.660992192622D+03 KE= 5.749009903498D+02 Exact polarizability: 50.695 5.650 48.516 0.001 0.004 23.411 Approx polarizability: 71.767 13.326 70.615 0.001 0.009 32.493 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960829 0.000249491 0.000113471 2 17 -0.001432130 -0.000033675 -0.000034012 3 6 -0.000322658 -0.000191900 0.000019681 4 1 0.000049543 0.000095876 -0.000015336 5 1 -0.000141529 -0.000025244 -0.000029024 6 6 -0.000150835 -0.000091953 -0.000063785 7 1 -0.000223897 -0.000020767 0.000007417 8 1 0.000134568 -0.000008221 -0.000056470 9 1 0.000126108 0.000026394 0.000058058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960829 RMS 0.000482094 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.507277364 A.U. after 9 cycles Convg = 0.8429D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.60D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54203 -10.25739 -10.19775 -10.19484 -9.45869 Alpha occ. eigenvalues -- -7.22240 -7.21311 -7.21265 -0.87133 -0.76383 Alpha occ. eigenvalues -- -0.70607 -0.54810 -0.47681 -0.45284 -0.43254 Alpha occ. eigenvalues -- -0.39243 -0.37474 -0.34128 -0.30669 -0.25475 Alpha virt. eigenvalues -- 0.00527 0.03314 0.10394 0.14092 0.15729 Alpha virt. eigenvalues -- 0.17146 0.17257 0.25991 0.31770 0.37947 Alpha virt. eigenvalues -- 0.42707 0.45460 0.47917 0.49377 0.51762 Alpha virt. eigenvalues -- 0.53121 0.61709 0.64021 0.65814 0.69507 Alpha virt. eigenvalues -- 0.72292 0.83100 0.83684 0.86053 0.86983 Alpha virt. eigenvalues -- 0.88131 0.89882 0.92966 0.92997 0.95282 Alpha virt. eigenvalues -- 1.05548 1.07595 1.16096 1.23981 1.36926 Alpha virt. eigenvalues -- 1.44394 1.55308 1.72359 1.80848 1.86337 Alpha virt. eigenvalues -- 1.96103 2.00701 2.05982 2.21507 2.29376 Alpha virt. eigenvalues -- 2.31528 2.41562 2.42912 2.74095 2.80858 Alpha virt. eigenvalues -- 4.05161 4.17295 4.27456 4.40000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808726 0.253018 0.677855 -0.024698 -0.028221 0.383000 2 Cl 0.253018 16.936198 -0.078179 -0.002815 0.004550 -0.073548 3 C 0.677855 -0.078179 5.066953 0.365994 0.363108 -0.051710 4 H -0.024698 -0.002815 0.365994 0.534981 -0.036316 0.004849 5 H -0.028221 0.004550 0.363108 -0.036316 0.548123 -0.007029 6 C 0.383000 -0.073548 -0.051710 0.004849 -0.007029 5.120993 7 H -0.032282 0.004506 -0.002788 0.000079 0.003195 0.367005 8 H -0.031511 0.001064 -0.000024 -0.000165 0.000155 0.369858 9 H -0.031485 0.001064 -0.000041 -0.000165 0.000155 0.369888 7 8 9 1 C -0.032282 -0.031511 -0.031485 2 Cl 0.004506 0.001064 0.001064 3 C -0.002788 -0.000024 -0.000041 4 H 0.000079 -0.000165 -0.000165 5 H 0.003195 0.000155 0.000155 6 C 0.367005 0.369858 0.369888 7 H 0.546797 -0.025904 -0.025888 8 H -0.025904 0.533696 -0.031613 9 H -0.025888 -0.031613 0.533606 Mulliken atomic charges: 1 1 C 0.025597 2 Cl -0.045859 3 C -0.341168 4 H 0.158254 5 H 0.152279 6 C -0.483306 7 H 0.165279 8 H 0.184444 9 H 0.184479 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025597 2 Cl -0.045859 3 C -0.030634 4 H 0.000000 5 H 0.000000 6 C 0.050896 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.499684 2 Cl -0.365192 3 C -0.241558 4 H 0.055129 5 H 0.034476 6 C 0.003177 7 H -0.003888 8 H 0.009069 9 H 0.009104 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.499684 2 Cl -0.365192 3 C -0.151953 4 H 0.000000 5 H 0.000000 6 C 0.017462 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.5812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7736 Y= -0.3600 Z= 0.0010 Tot= 1.8097 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4331 YY= -29.4168 ZZ= -32.7953 XY= -0.4063 XZ= 0.0010 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4486 YY= 1.4649 ZZ= -1.9136 XY= -0.4063 XZ= 0.0010 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0256 YYY= 1.1434 ZZZ= 0.0025 XYY= 0.0368 XXY= -0.1080 XXZ= 0.0053 XZZ= -2.2252 YZZ= -2.7365 YYZ= 0.0048 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.8046 YYYY= -184.9362 ZZZZ= -41.0970 XXXY= 4.5917 XXXZ= 0.0020 YYYX= -0.7845 YYYZ= 0.0066 ZZZX= 0.0014 ZZZY= 0.0007 XXYY= -80.2188 XXZZ= -58.1298 YYZZ= -39.2726 XXYZ= 0.0043 YYXZ= 0.0049 ZZXY= -1.9639 N-N= 1.480885674132D+02 E-N=-1.660952628858D+03 KE= 5.748994299705D+02 Exact polarizability: 50.956 5.719 48.581 0.001 0.004 23.343 Approx polarizability: 72.321 13.462 70.698 0.001 0.009 32.414 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000462669 -0.000793629 0.000115529 2 17 0.000333435 0.000399953 -0.000034944 3 6 0.000228937 0.000443562 0.000017862 4 1 -0.000113584 0.000020877 -0.000014921 5 1 0.000025812 -0.000094103 -0.000028155 6 6 0.000012443 -0.000015117 -0.000064348 7 1 -0.000002404 -0.000041127 0.000007404 8 1 -0.000006698 0.000022547 0.000170874 9 1 -0.000015271 0.000057038 -0.000169301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793629 RMS 0.000233424 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.507088701 A.U. after 9 cycles Convg = 0.8223D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54111 -10.25476 -10.20296 -10.19108 -9.45776 Alpha occ. eigenvalues -- -7.22145 -7.21218 -7.21176 -0.87028 -0.76364 Alpha occ. eigenvalues -- -0.70652 -0.54636 -0.47512 -0.45193 -0.43695 Alpha occ. eigenvalues -- -0.39477 -0.37285 -0.34120 -0.30617 -0.25229 Alpha virt. eigenvalues -- 0.00808 0.03457 0.10171 0.13771 0.16325 Alpha virt. eigenvalues -- 0.16435 0.17204 0.26005 0.32318 0.37851 Alpha virt. eigenvalues -- 0.42739 0.45546 0.48016 0.49469 0.51584 Alpha virt. eigenvalues -- 0.53149 0.61706 0.64243 0.66321 0.69238 Alpha virt. eigenvalues -- 0.72111 0.83661 0.83759 0.85441 0.86988 Alpha virt. eigenvalues -- 0.88105 0.89701 0.92908 0.93057 0.95369 Alpha virt. eigenvalues -- 1.05607 1.07643 1.16322 1.24046 1.36960 Alpha virt. eigenvalues -- 1.44363 1.55573 1.72538 1.80620 1.86290 Alpha virt. eigenvalues -- 1.96382 2.00596 2.06074 2.21684 2.29027 Alpha virt. eigenvalues -- 2.31314 2.41767 2.42970 2.74334 2.80992 Alpha virt. eigenvalues -- 4.05283 4.17507 4.27314 4.40031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816735 0.250687 0.677092 -0.025115 -0.030652 0.384129 2 Cl 0.250687 16.943043 -0.076071 -0.002867 0.004454 -0.075460 3 C 0.677092 -0.076071 5.053686 0.368946 0.365684 -0.051143 4 H -0.025115 -0.002867 0.368946 0.512025 -0.033566 0.004793 5 H -0.030652 0.004454 0.365684 -0.033566 0.539046 -0.007281 6 C 0.384129 -0.075460 -0.051143 0.004793 -0.007281 5.124075 7 H -0.031054 0.004543 -0.002141 0.000063 0.003191 0.366053 8 H -0.032382 0.001428 -0.000162 -0.000162 0.000163 0.368195 9 H -0.032354 0.001428 -0.000179 -0.000162 0.000163 0.368227 7 8 9 1 C -0.031054 -0.032382 -0.032354 2 Cl 0.004543 0.001428 0.001428 3 C -0.002141 -0.000162 -0.000179 4 H 0.000063 -0.000162 -0.000162 5 H 0.003191 0.000163 0.000163 6 C 0.366053 0.368195 0.368227 7 H 0.546556 -0.026419 -0.026402 8 H -0.026419 0.551287 -0.034488 9 H -0.026402 -0.034488 0.551189 Mulliken atomic charges: 1 1 C 0.022915 2 Cl -0.051185 3 C -0.335711 4 H 0.176046 5 H 0.158798 6 C -0.481588 7 H 0.165608 8 H 0.172539 9 H 0.172578 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.022915 2 Cl -0.051185 3 C -0.000867 4 H 0.000000 5 H 0.000000 6 C 0.029137 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.477138 2 Cl -0.368684 3 C -0.225111 4 H 0.069900 5 H 0.041189 6 C 0.020869 7 H -0.005686 8 H -0.004826 9 H -0.004787 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477138 2 Cl -0.368684 3 C -0.114023 4 H 0.000000 5 H 0.000000 6 C 0.005569 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.4919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8285 Y= 0.1061 Z= 0.0010 Tot= 1.8316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4272 YY= -29.2485 ZZ= -32.8495 XY= -0.1023 XZ= 0.0011 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4145 YY= 1.5932 ZZ= -2.0077 XY= -0.1023 XZ= 0.0011 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7354 YYY= 3.4442 ZZZ= 0.0026 XYY= 0.0864 XXY= 0.6740 XXZ= 0.0053 XZZ= -2.2160 YZZ= -2.3521 YYZ= 0.0049 XYZ= 0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7136 YYYY= -183.4670 ZZZZ= -41.2857 XXXY= 5.5680 XXXZ= 0.0021 YYYX= 0.9574 YYYZ= 0.0067 ZZZX= 0.0014 ZZZY= 0.0008 XXYY= -80.1421 XXZZ= -58.1773 YYZZ= -39.4182 XXYZ= 0.0044 YYXZ= 0.0049 ZZXY= -1.6669 N-N= 1.480885674132D+02 E-N=-1.660970883875D+03 KE= 5.748999770818D+02 Exact polarizability: 50.814 5.719 48.456 0.001 0.004 23.459 Approx polarizability: 72.020 13.469 70.550 0.001 0.009 32.548 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134844 0.000752613 0.000112970 2 17 -0.000155278 -0.000367176 -0.000034356 3 6 -0.000148573 -0.000434319 0.000020158 4 1 0.000115888 0.000026099 -0.000015664 5 1 -0.000026161 0.000118483 -0.000028876 6 6 0.000004789 -0.000076864 -0.000063277 7 1 0.000018218 0.000072840 0.000007552 8 1 0.000032240 -0.000063246 -0.000177975 9 1 0.000024033 -0.000028429 0.000179468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752613 RMS 0.000200411 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.507137463 A.U. after 8 cycles Convg = 0.8246D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.84D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54157 -10.25607 -10.20035 -10.19295 -9.45822 Alpha occ. eigenvalues -- -7.22192 -7.21264 -7.21220 -0.87079 -0.76368 Alpha occ. eigenvalues -- -0.70633 -0.54721 -0.47591 -0.45239 -0.43472 Alpha occ. eigenvalues -- -0.39364 -0.37384 -0.34125 -0.30643 -0.25351 Alpha virt. eigenvalues -- 0.00668 0.03387 0.10313 0.13914 0.16037 Alpha virt. eigenvalues -- 0.16850 0.17158 0.25992 0.32043 0.37900 Alpha virt. eigenvalues -- 0.42723 0.45508 0.47966 0.49425 0.51668 Alpha virt. eigenvalues -- 0.53141 0.61705 0.64126 0.66077 0.69367 Alpha virt. eigenvalues -- 0.72200 0.83397 0.83714 0.85752 0.86984 Alpha virt. eigenvalues -- 0.88110 0.89791 0.92972 0.93039 0.95278 Alpha virt. eigenvalues -- 1.05578 1.07619 1.16210 1.24014 1.36944 Alpha virt. eigenvalues -- 1.44377 1.55441 1.72449 1.80736 1.86314 Alpha virt. eigenvalues -- 1.96243 2.00649 2.06029 2.21596 2.29201 Alpha virt. eigenvalues -- 2.31421 2.41664 2.42941 2.74214 2.80924 Alpha virt. eigenvalues -- 4.05224 4.17401 4.27385 4.40015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812543 0.251863 0.677609 -0.024916 -0.029449 0.383637 2 Cl 0.251863 16.939630 -0.077130 -0.002843 0.004502 -0.074496 3 C 0.677609 -0.077130 5.060112 0.367565 0.364412 -0.051423 4 H -0.024916 -0.002843 0.367565 0.523352 -0.034924 0.004820 5 H -0.029449 0.004502 0.364412 -0.034924 0.543566 -0.007155 6 C 0.383637 -0.074496 -0.051423 0.004820 -0.007155 5.122429 7 H -0.031672 0.004524 -0.002465 0.000071 0.003192 0.366549 8 H -0.031402 0.001190 -0.000109 -0.000161 0.000157 0.370600 9 H -0.032466 0.001296 -0.000092 -0.000165 0.000162 0.367460 7 8 9 1 C -0.031672 -0.031402 -0.032466 2 Cl 0.004524 0.001190 0.001296 3 C -0.002465 -0.000109 -0.000092 4 H 0.000071 -0.000161 -0.000165 5 H 0.003192 0.000157 0.000162 6 C 0.366549 0.370600 0.367460 7 H 0.546676 -0.025412 -0.026902 8 H -0.025412 0.532210 -0.033025 9 H -0.026902 -0.033025 0.552681 Mulliken atomic charges: 1 1 C 0.024253 2 Cl -0.048535 3 C -0.338479 4 H 0.167201 5 H 0.155538 6 C -0.482421 7 H 0.165441 8 H 0.185953 9 H 0.171051 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024253 2 Cl -0.048535 3 C -0.015740 4 H 0.000000 5 H 0.000000 6 C 0.040023 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.488398 2 Cl -0.366942 3 C -0.233351 4 H 0.062545 5 H 0.037828 6 C 0.012050 7 H -0.004797 8 H 0.008085 9 H -0.003817 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.488398 2 Cl -0.366942 3 C -0.132979 4 H 0.000000 5 H 0.000000 6 C 0.011522 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.5360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8010 Y= -0.1267 Z= -0.1114 Tot= 1.8089 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4302 YY= -29.3317 ZZ= -32.8224 XY= -0.2542 XZ= -0.0444 YZ= 0.0579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4312 YY= 1.5297 ZZ= -1.9610 XY= -0.2542 XZ= -0.0444 YZ= 0.0579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8802 YYY= 2.2966 ZZZ= -0.1864 XYY= 0.0618 XXY= 0.2832 XXZ= -0.1687 XZZ= -2.2206 YZZ= -2.5439 YYZ= -0.2317 XYZ= 0.0553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7590 YYYY= -184.1906 ZZZZ= -41.1917 XXXY= 5.0803 XXXZ= -0.0886 YYYX= 0.0870 YYYZ= 0.2710 ZZZX= -0.0900 ZZZY= 0.1561 XXYY= -80.1793 XXZZ= -58.1537 YYZZ= -39.3449 XXYZ= 0.0861 YYXZ= -0.1933 ZZXY= -1.8151 N-N= 1.480885674132D+02 E-N=-1.660961820819D+03 KE= 5.748997098910D+02 Exact polarizability: 50.883 5.721 48.515 -0.009 -0.054 23.401 Approx polarizability: 72.169 13.470 70.619 -0.017 -0.051 32.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162657 -0.000000694 0.000230104 2 17 0.000088478 0.000020628 0.000165501 3 6 0.000032401 -0.000006907 0.000554654 4 1 0.000005768 0.000009613 -0.000322800 5 1 -0.000001798 0.000007675 -0.000292115 6 6 0.000011571 -0.000054467 -0.000309994 7 1 0.000007326 0.000014588 -0.000155422 8 1 0.000112989 0.000100208 0.000057102 9 1 -0.000094078 -0.000090644 0.000072969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554654 RMS 0.000170575 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. 74 basis functions, 156 primitive gaussians, 74 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.0885674132 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 The nuclear repulsion energy is now 148.0885674132 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4597863. SCF Done: E(RB+HF-LYP) = -577.507138915 A.U. after 8 cycles Convg = 0.5761D-08 -V/T = 2.0045 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 74 NOA= 20 NOB= 20 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 4282107. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54157 -10.25607 -10.20035 -10.19295 -9.45822 Alpha occ. eigenvalues -- -7.22192 -7.21264 -7.21220 -0.87079 -0.76368 Alpha occ. eigenvalues -- -0.70632 -0.54721 -0.47590 -0.45238 -0.43472 Alpha occ. eigenvalues -- -0.39364 -0.37384 -0.34125 -0.30643 -0.25351 Alpha virt. eigenvalues -- 0.00667 0.03387 0.10314 0.13914 0.16037 Alpha virt. eigenvalues -- 0.16849 0.17160 0.25992 0.32043 0.37900 Alpha virt. eigenvalues -- 0.42723 0.45508 0.47966 0.49425 0.51668 Alpha virt. eigenvalues -- 0.53142 0.61705 0.64126 0.66077 0.69367 Alpha virt. eigenvalues -- 0.72200 0.83397 0.83714 0.85752 0.86984 Alpha virt. eigenvalues -- 0.88110 0.89791 0.92968 0.93043 0.95278 Alpha virt. eigenvalues -- 1.05578 1.07619 1.16210 1.24014 1.36944 Alpha virt. eigenvalues -- 1.44377 1.55441 1.72449 1.80736 1.86314 Alpha virt. eigenvalues -- 1.96243 2.00649 2.06029 2.21596 2.29202 Alpha virt. eigenvalues -- 2.31421 2.41664 2.42941 2.74214 2.80925 Alpha virt. eigenvalues -- 4.05224 4.17402 4.27385 4.40015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812575 0.251865 0.677604 -0.024917 -0.029449 0.383635 2 Cl 0.251865 16.939620 -0.077130 -0.002843 0.004501 -0.074495 3 C 0.677604 -0.077130 5.060125 0.367567 0.364415 -0.051424 4 H -0.024917 -0.002843 0.367567 0.523342 -0.034921 0.004820 5 H -0.029449 0.004501 0.364415 -0.034921 0.543547 -0.007154 6 C 0.383635 -0.074495 -0.051424 0.004820 -0.007154 5.122421 7 H -0.031674 0.004524 -0.002465 0.000071 0.003192 0.366551 8 H -0.032493 0.001297 -0.000075 -0.000165 0.000161 0.367428 9 H -0.031375 0.001189 -0.000126 -0.000161 0.000157 0.370630 7 8 9 1 C -0.031674 -0.032493 -0.031375 2 Cl 0.004524 0.001297 0.001189 3 C -0.002465 -0.000075 -0.000126 4 H 0.000071 -0.000165 -0.000161 5 H 0.003192 0.000161 0.000157 6 C 0.366551 0.367428 0.370630 7 H 0.546677 -0.026919 -0.025396 8 H -0.026919 0.552775 -0.033024 9 H -0.025396 -0.033024 0.532115 Mulliken atomic charges: 1 1 C 0.024228 2 Cl -0.048528 3 C -0.338491 4 H 0.167208 5 H 0.155551 6 C -0.482412 7 H 0.165439 8 H 0.171014 9 H 0.185991 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.024228 2 Cl -0.048528 3 C -0.015732 4 H 0.000000 5 H 0.000000 6 C 0.040032 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.488384 2 Cl -0.366938 3 C -0.233362 4 H 0.062550 5 H 0.037839 6 C 0.012055 7 H -0.004798 8 H -0.003854 9 H 0.008123 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.488384 2 Cl -0.366938 3 C -0.132972 4 H 0.000000 5 H 0.000000 6 C 0.011526 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 395.5358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8011 Y= -0.1267 Z= 0.1134 Tot= 1.8091 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.4301 YY= -29.3316 ZZ= -32.8224 XY= -0.2541 XZ= 0.0465 YZ= -0.0553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4313 YY= 1.5298 ZZ= -1.9610 XY= -0.2541 XZ= 0.0465 YZ= -0.0553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8800 YYY= 2.2969 ZZZ= 0.1916 XYY= 0.0619 XXY= 0.2834 XXZ= 0.1792 XZZ= -2.2206 YZZ= -2.5440 YYZ= 0.2413 XYZ= -0.0502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -268.7580 YYYY= -184.1901 ZZZZ= -41.1916 XXXY= 5.0809 XXXZ= 0.0926 YYYX= 0.0874 YYYZ= -0.2577 ZZZX= 0.0927 ZZZY= -0.1546 XXYY= -80.1789 XXZZ= -58.1536 YYZZ= -39.3448 XXYZ= -0.0774 YYXZ= 0.2031 ZZXY= -1.8151 N-N= 1.480885674132D+02 E-N=-1.660961848012D+03 KE= 5.748997100744D+02 Exact polarizability: 50.883 5.721 48.515 0.012 0.062 23.401 Approx polarizability: 72.169 13.470 70.619 0.020 0.069 32.480 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163038 -0.000001025 -0.000001632 2 17 0.000088547 0.000020652 -0.000234796 3 6 0.000033104 -0.000006245 -0.000516618 4 1 0.000005584 0.000009419 0.000292209 5 1 -0.000002031 0.000007555 0.000235084 6 6 0.000011577 -0.000054381 0.000182372 7 1 0.000007326 0.000014649 0.000170381 8 1 -0.000085679 -0.000125388 -0.000071551 9 1 0.000104609 0.000134765 -0.000055449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516618 RMS 0.000152127 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 7.0007855062D-04 Isotropic polarizability= 40.93 Bohr**3. 1 2 3 1 0.508848D+02 2 0.572059D+01 0.485158D+02 3 0.147573D-02 0.389135D-02 0.234003D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 6.1015896626D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 1.1629736196D-03 Max difference in off-diagonal hyperpolarizabilities= 3.7250969233D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.102589D+03 K= 2 block: 1 2 1 0.375981D+02 2 0.369306D-01 0.330738D+02 K= 3 block: 1 2 3 1 0.351247D-02 2 -0.233072D-02 -0.151364D-02 3 -0.559833D+01 -0.307848D+02 -0.859347D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0028 0.0042 0.0045 8.2309 12.8685 17.4859 Low frequencies --- 210.0373 344.4377 400.2107 Diagonal vibrational polarizability: 4.6852958 0.5847245 2.5543436 Diagonal vibrational hyperpolarizability: 40.7949817 -2.6033355 0.0401979 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 210.0369 344.4374 400.2102 Red. masses -- 1.0419 3.3132 2.6817 Frc consts -- 0.0271 0.2316 0.2531 IR Inten -- 0.3288 1.1048 0.8079 Raman Activ -- 0.0593 2.6946 3.4632 Depolar (P) -- 0.7500 0.7495 0.6637 Depolar (U) -- 0.8571 0.8568 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.17 0.00 0.07 -0.08 0.00 2 17 0.00 0.00 0.02 -0.10 0.11 0.00 0.11 0.07 0.00 3 6 0.00 0.00 -0.04 -0.07 -0.15 0.00 -0.25 0.05 0.00 4 1 0.00 0.00 -0.09 -0.11 -0.18 0.00 -0.61 -0.21 0.00 5 1 0.00 0.00 -0.05 -0.08 -0.10 0.00 -0.31 0.47 0.00 6 6 0.00 0.00 0.00 0.29 0.00 0.00 -0.03 -0.15 0.00 7 1 0.00 0.00 0.56 0.21 0.39 0.00 0.00 -0.29 0.00 8 1 0.42 0.27 -0.30 0.53 -0.09 -0.01 -0.11 -0.12 0.00 9 1 -0.42 -0.27 -0.30 0.53 -0.09 0.01 -0.11 -0.12 0.00 4 5 6 A A A Frequencies -- 445.2122 626.2982 712.6050 Red. masses -- 2.9608 4.8063 1.0374 Frc consts -- 0.3458 1.1108 0.3104 IR Inten -- 4.7940 40.1360 0.0134 Raman Activ -- 5.3356 10.5025 5.6947 Depolar (P) -- 0.7500 0.1835 0.7500 Depolar (U) -- 0.8571 0.3100 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.40 0.33 0.07 0.00 0.00 0.00 0.04 2 17 0.00 0.00 -0.04 -0.20 -0.03 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.11 0.12 0.21 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.43 -0.16 0.01 0.00 0.00 0.00 0.62 5 1 0.00 0.00 -0.21 0.08 0.58 0.00 0.00 0.00 -0.76 6 6 0.00 0.00 -0.04 0.13 -0.18 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.35 0.21 -0.54 0.00 0.00 0.00 0.09 8 1 -0.29 0.34 -0.20 -0.08 -0.10 0.01 0.05 -0.07 0.04 9 1 0.29 -0.34 -0.20 -0.08 -0.10 -0.01 -0.05 0.07 0.04 7 8 9 A A A Frequencies -- 903.6299 936.8566 1029.4349 Red. masses -- 1.3361 1.9608 1.4457 Frc consts -- 0.6428 1.0140 0.9027 IR Inten -- 47.2573 4.4701 1.6150 Raman Activ -- 0.4776 1.8644 6.4831 Depolar (P) -- 0.7500 0.2915 0.5109 Depolar (U) -- 0.8571 0.4514 0.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.12 -0.08 0.00 -0.06 0.04 0.00 2 17 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.17 0.10 -0.13 0.00 0.08 0.07 0.00 4 1 0.00 0.00 -0.75 -0.47 -0.53 0.00 -0.09 -0.04 0.00 5 1 0.00 0.00 -0.64 0.01 0.50 0.00 0.04 0.37 0.00 6 6 0.00 0.00 -0.01 -0.10 0.17 0.00 -0.09 -0.12 0.00 7 1 0.00 0.00 0.00 -0.12 0.25 0.00 -0.22 0.57 0.00 8 1 0.01 -0.02 0.01 -0.09 0.18 -0.01 0.41 -0.23 -0.06 9 1 -0.01 0.02 0.01 -0.09 0.18 0.01 0.41 -0.23 0.06 10 11 12 A A A Frequencies -- 1086.3441 1202.7957 1432.5767 Red. masses -- 1.4232 2.2832 1.1609 Frc consts -- 0.9896 1.9461 1.4038 IR Inten -- 0.3244 71.2918 4.4766 Raman Activ -- 0.1987 0.5838 10.8440 Depolar (P) -- 0.7500 0.5074 0.7213 Depolar (U) -- 0.8571 0.6732 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.27 -0.09 0.00 0.03 0.07 0.00 2 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 -0.13 0.04 0.00 0.00 0.01 0.00 4 1 0.00 0.00 -0.18 0.30 0.33 0.00 -0.37 -0.27 0.00 5 1 0.00 0.00 0.13 -0.05 -0.56 0.00 0.05 -0.46 0.00 6 6 0.00 0.00 -0.15 -0.13 0.01 0.00 -0.06 0.07 0.00 7 1 0.00 0.00 0.31 -0.22 0.51 0.00 0.05 -0.42 0.00 8 1 0.24 -0.56 0.18 0.15 0.05 -0.09 0.34 -0.26 0.10 9 1 -0.24 0.56 0.18 0.15 0.05 0.09 0.34 -0.26 -0.10 13 14 15 A A A Frequencies -- 1455.9656 1499.4133 1518.3839 Red. masses -- 1.2624 1.0427 1.0496 Frc consts -- 1.5767 1.3812 1.4258 IR Inten -- 0.6433 8.7215 8.6564 Raman Activ -- 29.9786 17.0311 14.5675 Depolar (P) -- 0.4525 0.7500 0.7385 Depolar (U) -- 0.6231 0.8571 0.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.00 4 1 0.44 0.33 0.00 0.00 0.00 0.00 -0.13 -0.07 0.00 5 1 -0.07 0.49 0.00 0.00 0.00 0.01 0.03 -0.16 0.00 6 6 -0.05 0.11 0.00 0.00 0.00 -0.05 0.05 0.02 0.00 7 1 0.03 -0.31 0.00 0.00 0.00 0.71 -0.04 0.41 0.00 8 1 0.15 -0.31 0.22 -0.49 0.07 0.05 -0.33 -0.38 0.36 9 1 0.15 -0.31 -0.22 0.49 -0.07 0.05 -0.33 -0.38 -0.36 16 17 18 A A A Frequencies -- 1728.1619 3052.7081 3112.0057 Red. masses -- 5.3897 1.0351 1.1015 Frc consts -- 9.4839 5.6835 6.2851 IR Inten -- 40.5661 13.7374 11.8413 Raman Activ -- 15.8161 134.4625 81.9424 Depolar (P) -- 0.1442 0.0120 0.7500 Depolar (U) -- 0.2520 0.0238 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.15 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.48 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 -0.31 0.41 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.07 0.00 0.02 -0.05 0.00 0.00 0.00 0.09 7 1 -0.03 0.18 0.00 -0.49 -0.10 0.00 0.00 0.00 0.02 8 1 0.02 -0.18 0.09 0.14 0.33 0.50 -0.16 -0.39 -0.56 9 1 0.02 -0.18 -0.09 0.14 0.33 -0.50 0.16 0.39 -0.56 19 20 21 A A A Frequencies -- 3136.7073 3181.4222 3271.5425 Red. masses -- 1.1029 1.0614 1.1164 Frc consts -- 6.3936 6.3294 7.0398 IR Inten -- 14.1884 1.8190 3.6071 Raman Activ -- 70.1675 107.8613 68.3265 Depolar (P) -- 0.7497 0.1323 0.7380 Depolar (U) -- 0.8570 0.2337 0.8493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.06 0.00 0.09 -0.05 0.00 4 1 -0.01 0.01 0.00 0.34 -0.47 0.00 -0.47 0.67 0.00 5 1 0.04 0.00 0.00 -0.80 -0.10 0.00 -0.57 -0.08 0.00 6 6 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.85 -0.17 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 8 1 -0.06 -0.18 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.06 -0.18 0.29 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 17 and mass 34.96885 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 76.00798 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 195.57001 369.78064 554.12682 X 0.99921 -0.03976 0.00002 Y 0.03976 0.99921 0.00003 Z -0.00002 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44288 0.23423 0.15631 Rotational constants (GHZ): 9.22811 4.88057 3.25691 Zero-point vibrational energy 187136.3 (Joules/Mol) 44.72665 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.20 495.57 575.81 640.56 901.10 (Kelvin) 1025.28 1300.12 1347.93 1481.13 1563.00 1730.55 2061.16 2094.81 2157.32 2184.61 2486.44 4392.16 4477.48 4513.02 4577.35 4707.01 Zero-point correction= 0.071276 (Hartree/Particle) Thermal correction to Energy= 0.076052 Thermal correction to Enthalpy= 0.076996 Thermal correction to Gibbs Free Energy= 0.043591 Sum of electronic and zero-point Energies= -577.435820 Sum of electronic and thermal Energies= -577.431044 Sum of electronic and thermal Enthalpies= -577.430100 Sum of electronic and thermal Free Energies= -577.463505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 47.723 16.145 70.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 25.197 Vibrational 45.946 10.184 6.210 Vibration 1 0.642 1.825 2.043 Vibration 2 0.723 1.587 1.192 Vibration 3 0.766 1.470 0.962 Vibration 4 0.805 1.371 0.810 Q Log10(Q) Ln(Q) Total Bot 0.890446D-20 -20.050392 -46.167735 Total V=0 0.542542D+13 12.734433 29.322116 Vib (Bot) 0.477078D-32 -32.321411 -74.422798 Vib (Bot) 1 0.945612D+00 -0.024287 -0.055923 Vib (Bot) 2 0.537578D+00 -0.269559 -0.620681 Vib (Bot) 3 0.445288D+00 -0.351359 -0.809033 Vib (Bot) 4 0.386674D+00 -0.412655 -0.950174 Vib (V=0) 0.290680D+01 0.463415 1.067053 Vib (V=0) 1 0.156966D+01 0.195807 0.450862 Vib (V=0) 2 0.123416D+01 0.091371 0.210390 Vib (V=0) 3 0.116954D+01 0.068015 0.156609 Vib (V=0) 4 0.113207D+01 0.053875 0.124051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260462D+08 7.415744 17.075381 Rotational 0.716596D+05 4.855274 11.179682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012079 -0.000064377 0.000186040 2 17 0.000011493 0.000006170 -0.000096515 3 6 -0.000013084 -0.000026151 -0.000024026 4 1 0.000009556 0.000011827 -0.000011348 5 1 0.000010263 0.000027054 -0.000006634 6 6 -0.000056167 0.000065330 -0.000019996 7 1 0.000013544 -0.000010754 -0.000006037 8 1 -0.000011570 -0.000004508 -0.000012747 9 1 0.000023885 -0.000004591 -0.000008736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186040 RMS 0.000047220 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000012( 1) -0.000064( 10) 0.000186( 19) 2 Cl 0.000011( 2) 0.000006( 11) -0.000097( 20) 3 C -0.000013( 3) -0.000026( 12) -0.000024( 21) 4 H 0.000010( 4) 0.000012( 13) -0.000011( 22) 5 H 0.000010( 5) 0.000027( 14) -0.000007( 23) 6 C -0.000056( 6) 0.000065( 15) -0.000020( 24) 7 H 0.000014( 7) -0.000011( 16) -0.000006( 25) 8 H -0.000012( 8) -0.000005( 17) -0.000013( 26) 9 H 0.000024( 9) -0.000005( 18) -0.000009( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000186040 RMS 0.000047220 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 --- 0.00202 0.01435 0.01737 0.02680 0.03199 Eigenvalues --- 0.06536 0.07033 0.08541 0.10288 0.10726 Eigenvalues --- 0.14720 0.15965 0.19756 0.23942 0.41683 Eigenvalues --- 0.47066 0.72387 0.73307 0.80106 0.92791 Eigenvalues --- 1.44947 Angle between quadratic step and forces= 61.75 degrees. Linear search not attempted -- first point. TrRot= 0.000040 -0.000082 0.000139 -0.000013 0.000016 -0.000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.14908 0.00001 0.00000 -0.00013 -0.00011 0.14897 Y1 -0.26291 -0.00006 0.00000 -0.00079 -0.00087 -0.26378 Z1 -0.83215 0.00019 0.00000 0.00091 0.00105 -0.83110 X2 0.15506 0.00001 0.00000 0.00022 0.00031 0.15537 Y2 0.70686 0.00001 0.00000 0.00022 0.00013 0.70699 Z2 2.37659 -0.00010 0.00000 -0.00002 0.00011 2.37670 X3 2.32804 -0.00001 0.00000 -0.00033 -0.00034 2.32769 Y3 -0.78432 -0.00003 0.00000 -0.00018 -0.00033 -0.78465 Z3 -1.97304 -0.00002 0.00000 0.00010 0.00020 -1.97284 X4 4.13361 0.00001 0.00000 0.00006 0.00007 4.13368 Y4 -0.64063 0.00001 0.00000 0.00031 0.00012 -0.64051 Z4 -1.01668 -0.00001 0.00000 -0.00066 -0.00059 -1.01727 X5 2.32781 0.00001 0.00000 -0.00063 -0.00069 2.32712 Y5 -1.38041 0.00003 0.00000 0.00109 0.00095 -1.37946 Z5 -3.93727 -0.00001 0.00000 -0.00028 -0.00017 -3.93744 X6 -2.43885 -0.00006 0.00000 0.00001 0.00001 -2.43883 Y6 -0.40121 0.00007 0.00000 0.00005 0.00003 -0.40118 Z6 -1.97213 -0.00002 0.00000 -0.00006 0.00012 -1.97201 X7 -2.31616 0.00001 0.00000 0.00100 0.00096 -2.31520 Y7 -1.00829 -0.00001 0.00000 -0.00020 -0.00022 -1.00851 Z7 -3.94520 -0.00001 0.00000 0.00005 0.00023 -3.94497 X8 -3.37774 -0.00001 0.00000 0.00021 0.00026 -3.37748 Y8 1.44393 0.00000 0.00000 0.00015 0.00015 1.44408 Z8 -1.90166 -0.00001 0.00000 -0.00064 -0.00045 -1.90211 X9 -3.63306 0.00002 0.00000 -0.00045 -0.00047 -3.63352 Y9 -1.74065 0.00000 0.00000 0.00002 0.00004 -1.74061 Z9 -0.93733 -0.00001 0.00000 -0.00069 -0.00049 -0.93782 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.442448D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H5Cl1|PCUSER|10-Dec-2010|0||# B3LY P/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Chloropropene (Isopropenyl chl oride)||0,1|C,0.078887324,-0.1391234227,-0.4403561302|Cl,0.0820518985, 0.3740557753,1.257637506|C,1.2319433644,-0.4150449611,-1.0440854974|H, 2.1874115422,-0.3390085377,-0.5380021878|H,1.231821771,-0.7304818012,- 2.0835142083|C,-1.2905814692,-0.2123106994,-1.0436057992|H,-1.22565925 57,-0.5335636117,-2.087708468|H,-1.7874215886,0.7640923284,-1.00631689 5|H,-1.9225300595,-0.9211120583,-0.4960112818||Version=x86-Win32-G03Re vB.04|State=1-A|HF=-577.5070964|RMSD=4.553e-009|RMSF=4.722e-005|Dipole =-0.1411805,-0.191654,-0.6692615|DipoleDeriv=0.3809644,-0.0430948,-0.0 251788,-0.049869,0.0440437,0.3349586,-0.0494519,0.3372842,1.040089,-0. 192132,-0.0081986,-0.0499656,0.0209121,-0.1647216,-0.188779,0.0465701, -0.1968719,-0.7439449,-0.2064458,0.0233951,0.0982358,0.0234877,-0.2810 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60||-0.00001208,0.00006438,-0.00018604,-0.00001149,-0.00000617,0.00009 652,0.00001308,0.00002615,0.00002403,-0.00000956,-0.00001183,0.0000113 5,-0.00001026,-0.00002705,0.00000663,0.00005617,-0.00006533,0.00002000 ,-0.00001354,0.00001075,0.00000604,0.00001157,0.00000451,0.00001275,-0 .00002389,0.00000459,0.00000874|||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 16 minutes 17.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 13:48:47 2010.