Entering Gaussian System, Link 0=g03 Input=b0004.gjf Output=b0004.log Initial command: l1.exe .\gxx.inp b0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------------- Cyclopentadiene --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02313 -0.00002 -0.65409 C -1.01983 0.00003 0.69472 C 0.36863 0.00001 1.17762 C 1.2082 -0.00002 0.12197 C 0.39988 0. -1.14974 H -1.89081 -0.00003 -1.30417 H -1.8926 0.00005 1.34011 H 0.65254 0.00002 2.22531 H 2.29202 -0.00003 0.15062 H 0.61818 0.87794 -1.77739 H 0.61818 -0.87793 -1.77741 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 -1.023126 -0.000019 -0.654087 2 6 0 -1.019829 0.000026 0.694716 3 6 0 0.368625 0.000010 1.177623 4 6 0 1.208198 -0.000018 0.121971 5 6 0 0.399880 -0.000001 -1.149735 6 1 0 -1.890811 -0.000033 -1.304171 7 1 0 -1.892599 0.000047 1.340109 8 1 0 0.652544 0.000020 2.225312 9 1 0 2.292017 -0.000033 0.150623 10 1 0 0.618178 0.877943 -1.777392 11 1 0 0.618181 -0.877933 -1.777406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348808 0.000000 3 C 2.300464 1.470035 0.000000 4 C 2.362430 2.300465 1.348808 0.000000 5 C 1.506856 2.327569 2.327568 1.506856 0.000000 6 H 1.084198 2.180403 3.356241 3.411413 2.295891 7 H 2.175501 1.085477 2.267055 3.331487 3.384493 8 H 3.331488 2.267058 1.085478 2.175498 3.384491 9 H 3.411413 3.356242 2.180405 1.084198 2.295891 10 H 2.174054 3.092753 3.092759 2.174057 1.101087 11 H 2.174044 3.092778 3.092775 2.174049 1.101086 6 7 8 9 10 6 H 0.000000 7 H 2.644280 0.000000 8 H 4.350391 2.694687 0.000000 9 H 4.428598 4.350390 2.644278 0.000000 10 H 2.699964 4.097989 4.097996 2.699967 0.000000 11 H 2.699945 4.098020 4.098015 2.699950 1.755876 11 11 H 0.000000 Stoichiometry C5H6 Framework group C1[X(C5H6)] 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 -1.181222 0.281661 -0.000019 2 6 0 -0.734993 -0.991195 0.000012 3 6 0 0.735042 -0.991157 0.000000 4 6 0 1.181208 0.281721 -0.000011 5 6 0 -0.000031 1.217290 0.000015 6 1 0 -2.214314 0.610606 -0.000031 7 1 0 -1.347294 -1.887492 0.000019 8 1 0 1.347393 -1.887421 0.000000 9 1 0 2.214283 0.610720 -0.000019 10 1 0 -0.000052 1.881814 0.877967 11 1 0 -0.000049 1.881850 -0.877909 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4417733 8.2111163 4.2717457 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.232185964101 0.532262223315 -0.000035762268 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 -2.232185964101 0.532262223315 -0.000035762268 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 -2.232185964101 0.532262223315 -0.000035762268 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.232185964101 0.532262223315 -0.000035762268 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.388935251737 -1.873086671786 0.000021864923 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 -1.388935251737 -1.873086671786 0.000021864923 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 -1.388935251737 -1.873086671786 0.000021864923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.388935251737 -1.873086671786 0.000021864923 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.389028740337 -1.873015804477 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.389028740337 -1.873015804477 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.389028740337 -1.873015804477 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.389028740337 -1.873015804477 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.232160407345 0.532375136915 -0.000021397726 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 C4 Shell 14 SP 3 bf 47 - 50 2.232160407345 0.532375136915 -0.000021397726 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 C4 Shell 15 SP 1 bf 51 - 54 2.232160407345 0.532375136915 -0.000021397726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.232160407345 0.532375136915 -0.000021397726 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.000057703072 2.300345486532 0.000027701059 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 C5 Shell 18 SP 3 bf 62 - 65 -0.000057703072 2.300345486532 0.000027701059 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 C5 Shell 19 SP 1 bf 66 - 69 -0.000057703072 2.300345486532 0.000027701059 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.000057703072 2.300345486532 0.000027701059 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -4.184447465773 1.153879043483 -0.000059458496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -4.184447465773 1.153879043483 -0.000059458496 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -2.546016099366 -3.566842347428 0.000036243190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -2.546016099366 -3.566842347428 0.000036243190 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 2.546203865020 -3.566708516700 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 2.546203865020 -3.566708516700 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.184389139089 1.154094289001 -0.000035270614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.184389139089 1.154094289001 -0.000035270614 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.000099026931 3.556113256944 1.659117331194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.000099026931 3.556113256944 1.659117331194 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -0.000091784673 3.556182051709 -1.659007892752 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -0.000091784673 3.556182051709 -1.659007892752 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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) = -194.101058012 A.U. after 13 cycles Convg = 0.1920D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 186 with in-core refinement. Isotropic polarizability for W= 0.000000 45.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18843 -10.17949 -10.17921 -10.17811 -10.17808 Alpha occ. eigenvalues -- -0.84718 -0.69734 -0.69687 -0.54591 -0.52419 Alpha occ. eigenvalues -- -0.50736 -0.42976 -0.39277 -0.36823 -0.35357 Alpha occ. eigenvalues -- -0.35213 -0.29350 -0.21155 Alpha virt. eigenvalues -- -0.00984 0.08991 0.11347 0.14479 0.16816 Alpha virt. eigenvalues -- 0.17348 0.17511 0.17838 0.20656 0.24028 Alpha virt. eigenvalues -- 0.33986 0.35410 0.44487 0.54968 0.55255 Alpha virt. eigenvalues -- 0.58404 0.58479 0.60191 0.61028 0.62235 Alpha virt. eigenvalues -- 0.65283 0.66575 0.68645 0.73585 0.74142 Alpha virt. eigenvalues -- 0.81028 0.85188 0.85736 0.86050 0.88079 Alpha virt. eigenvalues -- 0.92319 0.92410 0.93763 1.04035 1.14478 Alpha virt. eigenvalues -- 1.17140 1.27324 1.38827 1.40066 1.45489 Alpha virt. eigenvalues -- 1.46451 1.47618 1.54113 1.69370 1.83771 Alpha virt. eigenvalues -- 1.86886 1.94071 1.98948 2.02647 2.04305 Alpha virt. eigenvalues -- 2.09975 2.15986 2.24292 2.28320 2.29664 Alpha virt. eigenvalues -- 2.38435 2.49201 2.50309 2.59027 2.63640 Alpha virt. eigenvalues -- 2.70571 2.80375 2.94330 2.99648 4.09550 Alpha virt. eigenvalues -- 4.15769 4.17698 4.46574 4.49012 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18843 -10.17949 -10.17921 -10.17811 -10.17808 1 1 C 1S 0.01218 0.20696 0.26338 0.67117 -0.65026 2 2S 0.00032 0.00987 0.01285 0.03363 -0.03259 3 2PX -0.00012 -0.00006 -0.00005 0.00020 -0.00026 4 2PY -0.00005 0.00022 0.00016 -0.00011 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00548 0.00017 0.00098 -0.01309 0.01233 7 3PX 0.00257 0.00032 0.00086 -0.00302 0.00261 8 3PY 0.00143 -0.00114 -0.00138 0.00115 -0.00165 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00043 -0.00204 -0.00268 -0.00615 0.00601 11 4YY -0.00036 -0.00208 -0.00270 -0.00615 0.00595 12 4ZZ -0.00029 -0.00210 -0.00261 -0.00639 0.00621 13 4XY -0.00015 -0.00004 -0.00001 -0.00014 0.00012 14 4XZ 0.00000 0.00000 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0.00000 -0.00006 82 9 H 1S 0.04494 0.03563 0.00435 0.00000 0.00559 83 2S 0.03370 0.03146 0.00291 0.00000 0.00498 84 10 H 1S -0.00144 0.00005 -0.00219 0.00000 -0.00001 85 2S -0.00516 -0.00102 -0.00563 -0.00196 -0.00024 86 11 H 1S -0.00144 0.00005 -0.00219 0.00000 -0.00001 87 2S -0.00516 -0.00102 -0.00563 -0.00196 -0.00024 56 57 58 59 60 56 4YY 0.00095 57 4ZZ 0.00012 0.00091 58 4XY 0.00000 0.00000 0.00138 59 4XZ 0.00000 0.00000 0.00000 0.00021 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 61 5 C 1S -0.00001 0.00000 -0.00010 0.00000 0.00000 62 2S 0.00010 -0.00017 0.00171 0.00000 0.00000 63 2PX 0.00042 -0.00026 0.00162 0.00000 0.00000 64 2PY -0.00063 -0.00025 0.00059 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00060 0.00062 66 3S 0.00039 -0.00043 0.00120 0.00000 0.00000 67 3PX 0.00038 -0.00024 0.00018 0.00000 0.00000 68 3PY -0.00078 -0.00039 -0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00034 0.00030 70 4XX -0.00014 -0.00002 -0.00003 0.00000 0.00000 71 4YY 0.00001 0.00000 -0.00003 0.00000 0.00000 72 4ZZ 0.00002 0.00001 -0.00001 0.00000 0.00000 73 4XY 0.00002 -0.00003 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00004 75 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00005 76 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00007 0.00000 0.00001 0.00000 0.00000 81 2S 0.00027 0.00011 0.00007 0.00000 0.00000 82 9 H 1S -0.00115 -0.00075 0.00150 0.00000 0.00000 83 2S -0.00231 -0.00090 0.00034 0.00000 0.00000 84 10 H 1S 0.00003 0.00000 0.00001 0.00001 0.00004 85 2S 0.00034 0.00007 -0.00005 0.00004 0.00019 86 11 H 1S 0.00003 0.00000 0.00001 0.00001 0.00004 87 2S 0.00034 0.00007 -0.00005 0.00004 0.00019 61 62 63 64 65 61 5 C 1S 2.05085 62 2S -0.01192 0.30927 63 2PX 0.00000 0.00000 0.38527 64 2PY 0.00000 0.00000 0.00000 0.41048 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.39780 66 3S -0.03445 0.23019 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.10264 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.11254 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.09832 70 4XX -0.00115 -0.00528 0.00000 0.00000 0.00000 71 4YY -0.00140 -0.00118 0.00000 0.00000 0.00000 72 4ZZ -0.00145 0.00038 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S 0.00000 -0.00009 -0.00038 -0.00004 0.00000 77 2S 0.00014 -0.00217 -0.00774 -0.00080 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00014 0.00016 0.00045 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00014 0.00016 0.00045 0.00000 82 9 H 1S 0.00000 -0.00009 -0.00038 -0.00004 0.00000 83 2S 0.00014 -0.00217 -0.00774 -0.00080 0.00000 84 10 H 1S -0.00163 0.02705 0.00000 0.03457 0.06065 85 2S -0.00049 0.00924 0.00000 0.02143 0.03886 86 11 H 1S -0.00163 0.02705 0.00000 0.03458 0.06064 87 2S -0.00049 0.00924 0.00000 0.02143 0.03886 66 67 68 69 70 66 3S 0.31396 67 3PX 0.00000 0.08916 68 3PY 0.00000 0.00000 0.10090 69 3PZ 0.00000 0.00000 0.00000 0.07528 70 4XX -0.00362 0.00000 0.00000 0.00000 0.00143 71 4YY -0.00008 0.00000 0.00000 0.00000 -0.00011 72 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00022 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00317 -0.00360 -0.00066 0.00000 0.00005 77 2S -0.01416 -0.01454 -0.00269 0.00000 0.00040 78 7 H 1S 0.00015 0.00011 0.00027 0.00000 0.00000 79 2S 0.00244 0.00141 0.00351 0.00000 0.00001 80 8 H 1S 0.00015 0.00011 0.00027 0.00000 0.00000 81 2S 0.00244 0.00141 0.00351 0.00000 0.00001 82 9 H 1S -0.00317 -0.00360 -0.00066 0.00000 0.00005 83 2S -0.01416 -0.01454 -0.00269 0.00000 0.00040 84 10 H 1S 0.02911 0.00000 0.02441 0.03689 -0.00101 85 2S 0.00254 0.00000 0.02281 0.03604 -0.00219 86 11 H 1S 0.02910 0.00000 0.02441 0.03689 -0.00101 87 2S 0.00254 0.00000 0.02281 0.03604 -0.00219 71 72 73 74 75 71 4YY 0.00071 72 4ZZ 0.00009 0.00107 73 4XY 0.00000 0.00000 0.00110 74 4XZ 0.00000 0.00000 0.00000 0.00080 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00169 76 6 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 77 2S -0.00014 0.00004 -0.00012 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00002 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00002 0.00000 0.00000 0.00000 0.00000 82 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S -0.00014 0.00004 -0.00012 0.00000 0.00000 84 10 H 1S 0.00039 0.00255 0.00000 0.00000 0.00357 85 2S 0.00072 0.00245 0.00000 0.00000 0.00086 86 11 H 1S 0.00039 0.00255 0.00000 0.00000 0.00357 87 2S 0.00072 0.00245 0.00000 0.00000 0.00086 76 77 78 79 80 76 6 H 1S 0.21437 77 2S 0.11094 0.15310 78 7 H 1S 0.00000 -0.00054 0.21591 79 2S -0.00045 -0.00330 0.11374 0.16246 80 8 H 1S 0.00000 0.00000 0.00000 -0.00025 0.21591 81 2S 0.00000 -0.00015 -0.00025 -0.00146 0.11374 82 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00000 -0.00015 -0.00054 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2S -0.00005 0.00047 0.00000 -0.00017 0.00000 86 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00005 0.00047 0.00000 -0.00017 0.00000 81 82 83 84 85 81 2S 0.16246 82 9 H 1S -0.00045 0.21437 83 2S -0.00330 0.11094 0.15310 84 10 H 1S 0.00000 0.00000 -0.00001 0.21020 85 2S -0.00017 -0.00005 0.00047 0.10687 0.14372 86 11 H 1S 0.00000 0.00000 -0.00001 -0.00034 -0.00669 87 2S -0.00017 -0.00005 0.00047 -0.00669 -0.02082 86 87 86 11 H 1S 0.21020 87 2S 0.10687 0.14372 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70806 3 2PX 0.73188 4 2PY 0.74745 5 2PZ 0.57472 6 3S 0.53322 7 3PX 0.19979 8 3PY 0.20131 9 3PZ 0.43574 10 4XX 0.01487 11 4YY -0.00161 12 4ZZ -0.02413 13 4XY 0.01275 14 4XZ 0.00185 15 4YZ 0.00608 16 2 C 1S 1.99185 17 2S 0.71297 18 2PX 0.72593 19 2PY 0.76785 20 2PZ 0.56877 21 3S 0.51163 22 3PX 0.20690 23 3PY 0.18562 24 3PZ 0.43211 25 4XX 0.00273 26 4YY 0.01068 27 4ZZ -0.02411 28 4XY 0.01298 29 4XZ 0.00452 30 4YZ 0.00430 31 3 C 1S 1.99185 32 2S 0.71297 33 2PX 0.72593 34 2PY 0.76785 35 2PZ 0.56877 36 3S 0.51163 37 3PX 0.20690 38 3PY 0.18562 39 3PZ 0.43211 40 4XX 0.00273 41 4YY 0.01068 42 4ZZ -0.02411 43 4XY 0.01298 44 4XZ 0.00452 45 4YZ 0.00430 46 4 C 1S 1.99185 47 2S 0.70806 48 2PX 0.73188 49 2PY 0.74745 50 2PZ 0.57472 51 3S 0.53322 52 3PX 0.19978 53 3PY 0.20131 54 3PZ 0.43574 55 4XX 0.01487 56 4YY -0.00161 57 4ZZ -0.02413 58 4XY 0.01275 59 4XZ 0.00185 60 4YZ 0.00608 61 5 C 1S 1.99207 62 2S 0.68546 63 2PX 0.69086 64 2PY 0.72634 65 2PZ 0.70834 66 3S 0.59294 67 3PX 0.26878 68 3PY 0.31368 69 3PZ 0.33880 70 4XX -0.00600 71 4YY 0.00123 72 4ZZ 0.00501 73 4XY 0.01023 74 4XZ 0.00596 75 4YZ 0.01225 76 6 H 1S 0.52938 77 2S 0.34174 78 7 H 1S 0.53137 79 2S 0.34335 80 8 H 1S 0.53137 81 2S 0.34335 82 9 H 1S 0.52938 83 2S 0.34174 84 10 H 1S 0.51844 85 2S 0.31418 86 11 H 1S 0.51844 87 2S 0.31418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951508 0.660670 -0.033517 -0.097368 0.382584 0.364187 2 C 0.660670 4.844457 0.431152 -0.033517 -0.070531 -0.039565 3 C -0.033517 0.431152 4.844457 0.660670 -0.070531 0.005952 4 C -0.097368 -0.033517 0.660670 4.951507 0.382584 0.004610 5 C 0.382584 -0.070531 -0.070531 0.382584 5.106412 -0.049692 6 H 0.364187 -0.039565 0.005952 0.004610 -0.049692 0.589352 7 H -0.053267 0.362360 -0.047330 0.005255 0.008624 -0.004295 8 H 0.005255 -0.047330 0.362360 -0.053267 0.008624 -0.000154 9 H 0.004610 0.005952 -0.039565 0.364187 -0.049692 -0.000091 10 H -0.025416 0.000542 0.000543 -0.025415 0.348789 0.000409 11 H -0.025418 0.000544 0.000544 -0.025418 0.348788 0.000409 7 8 9 10 11 1 C -0.053267 0.005255 0.004610 -0.025416 -0.025418 2 C 0.362360 -0.047330 0.005952 0.000542 0.000544 3 C -0.047330 0.362360 -0.039565 0.000543 0.000544 4 C 0.005255 -0.053267 0.364187 -0.025415 -0.025418 5 C 0.008624 0.008624 -0.049692 0.348789 0.348788 6 H -0.004295 -0.000154 -0.000091 0.000409 0.000409 7 H 0.605843 -0.001963 -0.000154 -0.000179 -0.000179 8 H -0.001963 0.605844 -0.004295 -0.000179 -0.000179 9 H -0.000154 -0.004295 0.589352 0.000410 0.000409 10 H -0.000179 -0.000179 0.000410 0.567662 -0.034549 11 H -0.000179 -0.000179 0.000409 -0.034549 0.567670 Mulliken atomic charges: 1 1 C -0.133829 2 C -0.114736 3 C -0.114736 4 C -0.133829 5 C -0.345958 6 H 0.128878 7 H 0.125285 8 H 0.125285 9 H 0.128878 10 H 0.167384 11 H 0.167379 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004952 2 C 0.010549 3 C 0.010549 4 C -0.004951 5 C -0.011195 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.064798 2 C -0.003936 3 C -0.003935 4 C -0.064799 5 C 0.002796 6 H 0.027925 7 H 0.023015 8 H 0.023015 9 H 0.027925 10 H 0.016399 11 H 0.016393 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036873 2 C 0.019079 3 C 0.019080 4 C -0.036874 5 C 0.035588 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4372 Z= 0.0000 Tot= 0.4372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2839 YY= -26.8848 ZZ= -32.1008 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8059 YY= 2.2050 ZZ= -3.0110 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7752 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.2202 XXZ= -0.0001 XZZ= -0.0001 YZZ= 2.3356 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2609 YYYY= -195.3791 ZZZZ= -39.9032 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.3801 XXZZ= -45.6441 YYZZ= -40.0540 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.564048878165D+02 E-N=-7.618643293044D+02 KE= 1.921685961615D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18843 15.88366 2 (A)--O -10.17949 15.87344 3 (A)--O -10.17921 15.87898 4 (A)--O -10.17811 15.88434 5 (A)--O -10.17808 15.88551 6 (A)--O -0.84718 1.45213 7 (A)--O -0.69734 1.61710 8 (A)--O -0.69687 1.46787 9 (A)--O -0.54591 1.35982 10 (A)--O -0.52419 1.32202 11 (A)--O -0.50736 0.97505 12 (A)--O -0.42976 0.91966 13 (A)--O -0.39277 1.32033 14 (A)--O -0.36823 1.39063 15 (A)--O -0.35357 1.33026 16 (A)--O -0.35213 1.31745 17 (A)--O -0.29350 1.03847 18 (A)--O -0.21155 1.16758 19 (A)--V -0.00984 1.26931 20 (A)--V 0.08991 1.42065 21 (A)--V 0.11347 0.94115 22 (A)--V 0.14479 1.00859 23 (A)--V 0.16816 0.99181 24 (A)--V 0.17348 1.15290 25 (A)--V 0.17511 1.20010 26 (A)--V 0.17838 0.96511 27 (A)--V 0.20656 1.56602 28 (A)--V 0.24028 1.34431 29 (A)--V 0.33986 1.34763 30 (A)--V 0.35410 1.44503 31 (A)--V 0.44487 1.70224 32 (A)--V 0.54968 2.01966 33 (A)--V 0.55255 1.65009 34 (A)--V 0.58404 2.13038 35 (A)--V 0.58479 1.67572 36 (A)--V 0.60191 2.02493 37 (A)--V 0.61028 2.54751 38 (A)--V 0.62235 2.60588 39 (A)--V 0.65283 2.26231 40 (A)--V 0.66575 2.10409 41 (A)--V 0.68645 2.26632 42 (A)--V 0.73585 1.85894 43 (A)--V 0.74142 2.36837 44 (A)--V 0.81028 2.31796 45 (A)--V 0.85188 2.81141 46 (A)--V 0.85736 2.51490 47 (A)--V 0.86050 2.78554 48 (A)--V 0.88079 2.74964 49 (A)--V 0.92319 2.63549 50 (A)--V 0.92410 2.37675 51 (A)--V 0.93763 2.58523 52 (A)--V 1.04035 2.23001 53 (A)--V 1.14478 2.34553 54 (A)--V 1.17140 2.16741 55 (A)--V 1.27324 2.29592 56 (A)--V 1.38827 2.50385 57 (A)--V 1.40066 2.54732 58 (A)--V 1.45489 2.40912 59 (A)--V 1.46451 2.60496 60 (A)--V 1.47618 2.53861 61 (A)--V 1.54113 2.73947 62 (A)--V 1.69370 2.96308 63 (A)--V 1.83771 3.21376 64 (A)--V 1.86886 3.37968 65 (A)--V 1.94071 3.12965 66 (A)--V 1.98948 3.44940 67 (A)--V 2.02647 3.38112 68 (A)--V 2.04305 3.56643 69 (A)--V 2.09975 3.29510 70 (A)--V 2.15986 3.62562 71 (A)--V 2.24292 3.57941 72 (A)--V 2.28320 3.50574 73 (A)--V 2.29664 3.50532 74 (A)--V 2.38435 3.71883 75 (A)--V 2.49201 4.06970 76 (A)--V 2.50309 3.74153 77 (A)--V 2.59027 4.22978 78 (A)--V 2.63640 4.31356 79 (A)--V 2.70571 4.70229 80 (A)--V 2.80375 4.24521 81 (A)--V 2.94330 4.75677 82 (A)--V 2.99648 4.59778 83 (A)--V 4.09550 10.16035 84 (A)--V 4.15769 10.14539 85 (A)--V 4.17698 10.19806 86 (A)--V 4.46574 10.18381 87 (A)--V 4.49012 10.33705 Total kinetic energy from orbitals= 1.921685961615D+02 Exact polarizability: 53.734 0.000 59.589 0.000 0.000 24.454 Approx polarizability: 79.694 0.000 98.170 0.000 -0.001 35.907 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075181 0.000005210 -0.000084465 2 6 0.000003319 -0.000002960 0.000164290 3 6 -0.000103345 0.000000795 0.000127103 4 6 0.000110874 0.000002962 -0.000020378 5 6 0.000010336 -0.000005925 -0.000031225 6 1 0.000100487 0.000000491 0.000034754 7 1 0.000064555 -0.000000394 -0.000061138 8 1 -0.000013284 -0.000000194 -0.000088247 9 1 -0.000100351 0.000000130 -0.000034838 10 1 0.000000788 0.000042404 -0.000002207 11 1 0.000001802 -0.000042520 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164290 RMS 0.000060947 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) 0.000005( 12) -0.000084( 23) 2 C 0.000003( 2) -0.000003( 13) 0.000164( 24) 3 C -0.000103( 3) 0.000001( 14) 0.000127( 25) 4 C 0.000111( 4) 0.000003( 15) -0.000020( 26) 5 C 0.000010( 5) -0.000006( 16) -0.000031( 27) 6 H 0.000100( 6) 0.000000( 17) 0.000035( 28) 7 H 0.000065( 7) 0.000000( 18) -0.000061( 29) 8 H -0.000013( 8) 0.000000( 19) -0.000088( 30) 9 H -0.000100( 9) 0.000000( 20) -0.000035( 31) 10 H 0.000001( 10) 0.000042( 21) -0.000002( 32) 11 H 0.000002( 11) -0.000043( 22) -0.000004( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000164290 RMS 0.000060947 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878165 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) = -194.101153963 A.U. after 9 cycles Convg = 0.6363D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18844 -10.18095 -10.17955 -10.17779 -10.17667 Alpha occ. eigenvalues -- -0.84720 -0.69754 -0.69671 -0.54600 -0.52414 Alpha occ. eigenvalues -- -0.50740 -0.42977 -0.39279 -0.36819 -0.35419 Alpha occ. eigenvalues -- -0.35152 -0.29354 -0.21154 Alpha virt. eigenvalues -- -0.00988 0.08993 0.11315 0.14447 0.16703 Alpha virt. eigenvalues -- 0.17162 0.17838 0.17865 0.20654 0.24028 Alpha virt. eigenvalues -- 0.33986 0.35411 0.44488 0.54960 0.55236 Alpha virt. eigenvalues -- 0.58364 0.58537 0.60194 0.61025 0.62234 Alpha virt. eigenvalues -- 0.65272 0.66576 0.68656 0.73586 0.74141 Alpha virt. eigenvalues -- 0.81021 0.85120 0.85735 0.86096 0.88096 Alpha virt. eigenvalues -- 0.92272 0.92432 0.93799 1.04031 1.14481 Alpha virt. eigenvalues -- 1.17139 1.27325 1.38823 1.40066 1.45489 Alpha virt. eigenvalues -- 1.46449 1.47619 1.54114 1.69369 1.83768 Alpha virt. eigenvalues -- 1.86887 1.94069 1.98947 2.02644 2.04306 Alpha virt. eigenvalues -- 2.09975 2.15985 2.24292 2.28317 2.29664 Alpha virt. eigenvalues -- 2.38435 2.49200 2.50309 2.59026 2.63639 Alpha virt. eigenvalues -- 2.70570 2.80373 2.94330 2.99648 4.09546 Alpha virt. eigenvalues -- 4.15769 4.17698 4.46571 4.49014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942852 0.661379 -0.033026 -0.097358 0.383867 0.365851 2 C 0.661379 4.842241 0.431083 -0.034003 -0.070313 -0.038265 3 C -0.033026 0.431083 4.846940 0.659891 -0.070744 0.005887 4 C -0.097358 -0.034003 0.659891 4.960516 0.381161 0.004549 5 C 0.383867 -0.070313 -0.070744 0.381161 5.106567 -0.049079 6 H 0.365851 -0.038265 0.005887 0.004549 -0.049079 0.575288 7 H -0.051641 0.363486 -0.047624 0.005227 0.008559 -0.004185 8 H 0.005283 -0.047023 0.361154 -0.054934 0.008691 -0.000154 9 H 0.004671 0.006021 -0.040913 0.362289 -0.050313 -0.000091 10 H -0.025127 0.000535 0.000550 -0.025697 0.348780 0.000402 11 H -0.025129 0.000536 0.000551 -0.025700 0.348780 0.000401 7 8 9 10 11 1 C -0.051641 0.005283 0.004671 -0.025127 -0.025129 2 C 0.363486 -0.047023 0.006021 0.000535 0.000536 3 C -0.047624 0.361154 -0.040913 0.000550 0.000551 4 C 0.005227 -0.054934 0.362289 -0.025697 -0.025700 5 C 0.008559 0.008691 -0.050313 0.348780 0.348780 6 H -0.004185 -0.000154 -0.000091 0.000402 0.000401 7 H 0.597340 -0.001963 -0.000155 -0.000177 -0.000177 8 H -0.001963 0.614490 -0.004410 -0.000180 -0.000180 9 H -0.000155 -0.004410 0.603843 0.000418 0.000417 10 H -0.000177 -0.000180 0.000418 0.567650 -0.034549 11 H -0.000177 -0.000180 0.000417 -0.034549 0.567658 Mulliken atomic charges: 1 1 C -0.131622 2 C -0.115677 3 C -0.113749 4 C -0.135941 5 C -0.345957 6 H 0.139395 7 H 0.131311 8 H 0.119227 9 H 0.118223 10 H 0.167397 11 H 0.167392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007773 2 C 0.015634 3 C 0.005478 4 C -0.017718 5 C -0.011168 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.059843 2 C -0.013283 3 C 0.005400 4 C -0.069747 5 C 0.002734 6 H 0.036347 7 H 0.028081 8 H 0.017970 9 H 0.019446 10 H 0.016450 11 H 0.016444 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.023496 2 C 0.014798 3 C 0.023369 4 C -0.050301 5 C 0.035629 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2581 Y= 0.4372 Z= 0.0000 Tot= 0.5077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2860 YY= -26.8851 ZZ= -32.1009 XY= -0.0164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8047 YY= 2.2056 ZZ= -3.0102 XY= -0.0164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3621 YYY= -1.7739 ZZZ= 0.0001 XYY= -0.3854 XXY= 0.2189 XXZ= -0.0001 XZZ= -0.1388 YZZ= 2.3358 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2847 YYYY= -195.3811 ZZZZ= -39.9034 XXXY= -0.2604 XXXZ= 0.0001 YYYX= 0.2629 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.3838 XXZZ= -45.6454 YYZZ= -40.0540 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0227 N-N= 1.564048878165D+02 E-N=-7.618641242289D+02 KE= 1.921685968707D+02 Exact polarizability: 53.740 -0.011 59.587 0.000 0.000 24.453 Approx polarizability: 79.715 -0.023 98.168 0.000 -0.001 35.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030932 0.000005145 0.000005236 2 6 -0.000157410 -0.000509914 -0.000002962 3 6 -0.000305933 0.000183238 0.000000796 4 6 0.000233186 0.000124099 0.000002947 5 6 0.000080878 0.000035599 -0.000005925 6 1 0.000267763 -0.000053461 0.000000479 7 1 0.000052569 0.000244877 -0.000000393 8 1 -0.000018875 -0.000095314 -0.000000196 9 1 0.000090485 0.000061102 0.000000135 10 1 -0.000137042 0.000001466 0.000042864 11 1 -0.000136553 0.000003163 -0.000042982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509914 RMS 0.000144640 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878165 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) = -194.101153943 A.U. after 9 cycles Convg = 0.6366D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.19D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18844 -10.18095 -10.17955 -10.17779 -10.17667 Alpha occ. eigenvalues -- -0.84720 -0.69754 -0.69671 -0.54600 -0.52414 Alpha occ. eigenvalues -- -0.50740 -0.42977 -0.39279 -0.36819 -0.35419 Alpha occ. eigenvalues -- -0.35152 -0.29354 -0.21154 Alpha virt. eigenvalues -- -0.00988 0.08993 0.11315 0.14447 0.16703 Alpha virt. eigenvalues -- 0.17162 0.17838 0.17865 0.20654 0.24028 Alpha virt. eigenvalues -- 0.33986 0.35411 0.44488 0.54960 0.55236 Alpha virt. eigenvalues -- 0.58364 0.58537 0.60194 0.61025 0.62234 Alpha virt. eigenvalues -- 0.65272 0.66576 0.68656 0.73586 0.74141 Alpha virt. eigenvalues -- 0.81021 0.85120 0.85735 0.86096 0.88096 Alpha virt. eigenvalues -- 0.92272 0.92432 0.93799 1.04031 1.14481 Alpha virt. eigenvalues -- 1.17139 1.27325 1.38823 1.40066 1.45489 Alpha virt. eigenvalues -- 1.46449 1.47619 1.54114 1.69369 1.83768 Alpha virt. eigenvalues -- 1.86887 1.94069 1.98947 2.02644 2.04306 Alpha virt. eigenvalues -- 2.09975 2.15985 2.24292 2.28317 2.29664 Alpha virt. eigenvalues -- 2.38435 2.49200 2.50309 2.59026 2.63639 Alpha virt. eigenvalues -- 2.70570 2.80373 2.94330 2.99648 4.09546 Alpha virt. eigenvalues -- 4.15769 4.17698 4.46571 4.49014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960517 0.659891 -0.034003 -0.097358 0.381161 0.362289 2 C 0.659891 4.846939 0.431083 -0.033026 -0.070744 -0.040913 3 C -0.034003 0.431083 4.842241 0.661380 -0.070313 0.006021 4 C -0.097358 -0.033026 0.661380 4.942851 0.383867 0.004671 5 C 0.381161 -0.070744 -0.070313 0.383867 5.106567 -0.050313 6 H 0.362289 -0.040913 0.006021 0.004671 -0.050313 0.603844 7 H -0.054934 0.361154 -0.047023 0.005282 0.008691 -0.004410 8 H 0.005227 -0.047623 0.363486 -0.051641 0.008559 -0.000155 9 H 0.004549 0.005887 -0.038265 0.365852 -0.049079 -0.000091 10 H -0.025697 0.000549 0.000535 -0.025126 0.348780 0.000418 11 H -0.025700 0.000551 0.000536 -0.025129 0.348780 0.000418 7 8 9 10 11 1 C -0.054934 0.005227 0.004549 -0.025697 -0.025700 2 C 0.361154 -0.047623 0.005887 0.000549 0.000551 3 C -0.047023 0.363486 -0.038265 0.000535 0.000536 4 C 0.005282 -0.051641 0.365852 -0.025126 -0.025129 5 C 0.008691 0.008559 -0.049079 0.348780 0.348780 6 H -0.004410 -0.000155 -0.000091 0.000418 0.000418 7 H 0.614489 -0.001963 -0.000154 -0.000180 -0.000180 8 H -0.001963 0.597339 -0.004185 -0.000177 -0.000177 9 H -0.000154 -0.004185 0.575288 0.000402 0.000401 10 H -0.000180 -0.000177 0.000402 0.567650 -0.034549 11 H -0.000180 -0.000177 0.000401 -0.034549 0.567658 Mulliken atomic charges: 1 1 C -0.135941 2 C -0.113748 3 C -0.115677 4 C -0.131622 5 C -0.345957 6 H 0.118223 7 H 0.119227 8 H 0.131311 9 H 0.139395 10 H 0.167396 11 H 0.167392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 2 C 0.005479 3 C 0.015634 4 C 0.007773 5 C -0.011169 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.069746 2 C 0.005399 3 C -0.013282 4 C -0.059843 5 C 0.002735 6 H 0.019446 7 H 0.017971 8 H 0.028081 9 H 0.036347 10 H 0.016450 11 H 0.016444 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050301 2 C 0.023370 3 C 0.014799 4 C -0.023497 5 C 0.035629 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2581 Y= 0.4372 Z= 0.0000 Tot= 0.5077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2860 YY= -26.8851 ZZ= -32.1009 XY= 0.0163 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8047 YY= 2.2056 ZZ= -3.0102 XY= 0.0163 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3621 YYY= -1.7739 ZZZ= 0.0001 XYY= 0.3855 XXY= 0.2189 XXZ= -0.0001 XZZ= 0.1387 YZZ= 2.3358 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2848 YYYY= -195.3811 ZZZZ= -39.9034 XXXY= 0.2605 XXXZ= 0.0000 YYYX= -0.2628 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.3837 XXZZ= -45.6454 YYZZ= -40.0540 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0224 N-N= 1.564048878165D+02 E-N=-7.618641240348D+02 KE= 1.921685969150D+02 Exact polarizability: 53.740 0.010 59.587 0.000 0.000 24.453 Approx polarizability: 79.715 0.022 98.168 0.000 -0.001 35.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233924 0.000123484 0.000005183 2 6 0.000307154 0.000183172 -0.000002960 3 6 0.000158699 -0.000509818 0.000000790 4 6 -0.000031659 0.000005718 0.000002979 5 6 -0.000081870 0.000035613 -0.000005924 6 1 -0.000090392 0.000061339 0.000000504 7 1 0.000018244 -0.000095341 -0.000000392 8 1 -0.000053238 0.000244913 -0.000000189 9 1 -0.000267656 -0.000053725 0.000000125 10 1 0.000137081 0.000001475 0.000042876 11 1 0.000137561 0.000003170 -0.000042991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509818 RMS 0.000144826 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878165 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) = -194.100839304 A.U. after 9 cycles Convg = 0.2649D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 8.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19065 -10.17881 -10.17862 -10.17795 -10.17783 Alpha occ. eigenvalues -- -0.84732 -0.69757 -0.69709 -0.54618 -0.52363 Alpha occ. eigenvalues -- -0.50704 -0.43188 -0.39205 -0.36863 -0.35337 Alpha occ. eigenvalues -- -0.35259 -0.29329 -0.21138 Alpha virt. eigenvalues -- -0.01007 0.09076 0.11260 0.14244 0.16712 Alpha virt. eigenvalues -- 0.17420 0.17535 0.17936 0.20600 0.23928 Alpha virt. eigenvalues -- 0.34122 0.35379 0.44481 0.55024 0.55228 Alpha virt. eigenvalues -- 0.58396 0.58487 0.60208 0.61017 0.62177 Alpha virt. eigenvalues -- 0.65341 0.66564 0.68760 0.73447 0.74070 Alpha virt. eigenvalues -- 0.81055 0.85324 0.85379 0.86182 0.88012 Alpha virt. eigenvalues -- 0.91990 0.92548 0.93855 1.04071 1.14612 Alpha virt. eigenvalues -- 1.17174 1.27355 1.38757 1.40105 1.45357 Alpha virt. eigenvalues -- 1.46533 1.47671 1.54131 1.69313 1.83815 Alpha virt. eigenvalues -- 1.86801 1.93994 1.98961 2.02666 2.04314 Alpha virt. eigenvalues -- 2.09927 2.15916 2.24321 2.28314 2.29713 Alpha virt. eigenvalues -- 2.38303 2.49125 2.50341 2.59091 2.63591 Alpha virt. eigenvalues -- 2.70596 2.80327 2.94382 2.99690 4.09622 Alpha virt. eigenvalues -- 4.15780 4.17614 4.46657 4.48890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.955201 0.661066 -0.032947 -0.098205 0.380814 0.363452 2 C 0.661066 4.836857 0.432014 -0.032947 -0.070412 -0.038702 3 C -0.032947 0.432014 4.836858 0.661066 -0.070413 0.005952 4 C -0.098205 -0.032947 0.661066 4.955200 0.380814 0.004644 5 C 0.380814 -0.070412 -0.070413 0.380814 5.114368 -0.051067 6 H 0.363452 -0.038702 0.005952 0.004644 -0.051067 0.593574 7 H -0.053026 0.364116 -0.045894 0.005154 0.008587 -0.004260 8 H 0.005154 -0.045894 0.364115 -0.053026 0.008587 -0.000154 9 H 0.004644 0.005952 -0.038702 0.363452 -0.051067 -0.000091 10 H -0.025360 0.000463 0.000463 -0.025360 0.347049 0.000483 11 H -0.025363 0.000464 0.000464 -0.025362 0.347049 0.000482 7 8 9 10 11 1 C -0.053026 0.005154 0.004644 -0.025360 -0.025363 2 C 0.364116 -0.045894 0.005952 0.000463 0.000464 3 C -0.045894 0.364115 -0.038702 0.000463 0.000464 4 C 0.005154 -0.053026 0.363452 -0.025360 -0.025362 5 C 0.008587 0.008587 -0.051067 0.347049 0.347049 6 H -0.004260 -0.000154 -0.000091 0.000483 0.000482 7 H 0.593185 -0.001949 -0.000154 -0.000177 -0.000177 8 H -0.001949 0.593185 -0.004260 -0.000177 -0.000177 9 H -0.000154 -0.004260 0.593575 0.000483 0.000482 10 H -0.000177 -0.000177 0.000483 0.578192 -0.036341 11 H -0.000177 -0.000177 0.000482 -0.036341 0.578201 Mulliken atomic charges: 1 1 C -0.135430 2 C -0.112977 3 C -0.112977 4 C -0.135429 5 C -0.344310 6 H 0.125687 7 H 0.134595 8 H 0.134595 9 H 0.125686 10 H 0.160283 11 H 0.160278 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009743 2 C 0.021618 3 C 0.021617 4 C -0.009743 5 C -0.023749 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.069102 2 C -0.000714 3 C -0.000713 4 C -0.069103 5 C 0.011735 6 H 0.025437 7 H 0.030693 8 H 0.030692 9 H 0.025437 10 H 0.007822 11 H 0.007816 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043665 2 C 0.029979 3 C 0.029979 4 C -0.043666 5 C 0.027373 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1512 Z= 0.0000 Tot= 0.1512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3028 YY= -26.8476 ZZ= -32.1321 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7914 YY= 2.2466 ZZ= -3.0379 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.0842 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.2500 XXZ= -0.0001 XZZ= -0.0001 YZZ= 2.0986 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.6116 YYYY= -195.1977 ZZZZ= -40.0118 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.0207 XXZZ= -45.6804 YYZZ= -40.2062 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.564048878165D+02 E-N=-7.618601536056D+02 KE= 1.921693039616D+02 Exact polarizability: 53.721 0.000 59.519 0.000 0.000 24.516 Approx polarizability: 79.649 0.000 98.106 0.000 -0.001 35.981 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126068 -0.000139673 0.000005180 2 6 -0.000238280 -0.000123899 -0.000002964 3 6 0.000239523 -0.000123786 0.000000796 4 6 0.000125353 -0.000139071 0.000002945 5 6 -0.000000498 0.000336036 -0.000005879 6 1 0.000036581 -0.000092240 0.000000497 7 1 0.000207562 0.000169371 -0.000000386 8 1 -0.000208219 0.000169387 -0.000000194 9 1 -0.000036467 -0.000092485 0.000000134 10 1 0.000000015 0.000017318 0.000250339 11 1 0.000000499 0.000019042 -0.000250467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336036 RMS 0.000136835 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878165 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) = -194.101489508 A.U. after 9 cycles Convg = 0.2681D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18625 -10.18029 -10.17998 -10.17821 -10.17820 Alpha occ. eigenvalues -- -0.84707 -0.69763 -0.69620 -0.54567 -0.52479 Alpha occ. eigenvalues -- -0.50771 -0.42769 -0.39352 -0.36792 -0.35368 Alpha occ. eigenvalues -- -0.35166 -0.29373 -0.21174 Alpha virt. eigenvalues -- -0.00963 0.08906 0.11353 0.14748 0.16712 Alpha virt. eigenvalues -- 0.17203 0.17288 0.18255 0.20709 0.24125 Alpha virt. eigenvalues -- 0.33849 0.35443 0.44493 0.54907 0.55269 Alpha virt. eigenvalues -- 0.58311 0.58555 0.60168 0.61051 0.62301 Alpha virt. eigenvalues -- 0.65226 0.66590 0.68533 0.73723 0.74215 Alpha virt. eigenvalues -- 0.80978 0.85072 0.85906 0.86092 0.88138 Alpha virt. eigenvalues -- 0.92280 0.92637 0.93691 1.04000 1.14338 Alpha virt. eigenvalues -- 1.17111 1.27291 1.38894 1.40025 1.45622 Alpha virt. eigenvalues -- 1.46368 1.47566 1.54094 1.69424 1.83726 Alpha virt. eigenvalues -- 1.86968 1.94145 1.98933 2.02627 2.04294 Alpha virt. eigenvalues -- 2.10021 2.16054 2.24261 2.28324 2.29613 Alpha virt. eigenvalues -- 2.38567 2.49277 2.50275 2.58960 2.63687 Alpha virt. eigenvalues -- 2.70545 2.80421 2.94276 2.99605 4.09475 Alpha virt. eigenvalues -- 4.15756 4.17780 4.46489 4.49132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948111 0.660069 -0.034077 -0.096494 0.384181 0.364909 2 C 0.660069 4.852379 0.430257 -0.034077 -0.070614 -0.040420 3 C -0.034077 0.430257 4.852380 0.660069 -0.070615 0.005953 4 C -0.096494 -0.034077 0.660069 4.948110 0.384181 0.004579 5 C 0.384181 -0.070614 -0.070615 0.384181 5.099059 -0.048350 6 H 0.364909 -0.040420 0.005953 0.004579 -0.048350 0.585162 7 H -0.053509 0.360419 -0.048812 0.005360 0.008660 -0.004333 8 H 0.005360 -0.048812 0.360419 -0.053509 0.008660 -0.000154 9 H 0.004579 0.005953 -0.040420 0.364910 -0.048350 -0.000091 10 H -0.025465 0.000620 0.000620 -0.025465 0.350388 0.000339 11 H -0.025468 0.000621 0.000621 -0.025468 0.350388 0.000339 7 8 9 10 11 1 C -0.053509 0.005360 0.004579 -0.025465 -0.025468 2 C 0.360419 -0.048812 0.005953 0.000620 0.000621 3 C -0.048812 0.360419 -0.040420 0.000620 0.000621 4 C 0.005360 -0.053509 0.364910 -0.025465 -0.025468 5 C 0.008660 0.008660 -0.048350 0.350388 0.350388 6 H -0.004333 -0.000154 -0.000091 0.000339 0.000339 7 H 0.618839 -0.001977 -0.000154 -0.000180 -0.000180 8 H -0.001977 0.618839 -0.004333 -0.000180 -0.000180 9 H -0.000154 -0.004333 0.585161 0.000339 0.000339 10 H -0.000180 -0.000180 0.000339 0.557343 -0.032809 11 H -0.000180 -0.000180 0.000339 -0.032809 0.557351 Mulliken atomic charges: 1 1 C -0.132196 2 C -0.116394 3 C -0.116394 4 C -0.132195 5 C -0.347588 6 H 0.132068 7 H 0.115867 8 H 0.115867 9 H 0.132069 10 H 0.174451 11 H 0.174446 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000128 2 C -0.000527 3 C -0.000527 4 C -0.000127 5 C 0.001309 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.060539 2 C -0.007132 3 C -0.007132 4 C -0.060540 5 C -0.006079 6 H 0.030451 7 H 0.015297 8 H 0.015297 9 H 0.030452 10 H 0.024966 11 H 0.024960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.030089 2 C 0.008165 3 C 0.008165 4 C -0.030088 5 C 0.043847 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.7236 Z= 0.0000 Tot= 0.7236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2658 YY= -26.9256 ZZ= -32.0702 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8214 YY= 2.1616 ZZ= -2.9830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4631 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.6926 XXZ= -0.0001 XZZ= -0.0001 YZZ= 2.5720 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -191.9155 YYYY= -195.5942 ZZZZ= -39.7970 XXXY= 0.0001 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0002 XXYY= -64.7487 XXZZ= -45.6087 YYZZ= -39.9064 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.564048878165D+02 E-N=-7.618680857889D+02 KE= 1.921678588534D+02 Exact polarizability: 53.742 0.000 59.659 0.000 0.000 24.392 Approx polarizability: 79.736 0.000 98.244 0.000 -0.001 35.834 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072088 0.000263566 0.000005240 2 6 0.000350814 -0.000189145 -0.000002959 3 6 -0.000349547 -0.000189098 0.000000790 4 6 0.000071338 0.000264153 0.000002982 5 6 -0.000000493 -0.000298475 -0.000005969 6 1 0.000173377 0.000098431 0.000000486 7 1 -0.000136429 -0.000038275 -0.000000400 8 1 0.000135785 -0.000038224 -0.000000192 9 1 -0.000173289 0.000098175 0.000000126 10 1 0.000000023 0.000013611 -0.000153585 11 1 0.000000509 0.000015280 0.000153481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350814 RMS 0.000147960 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878267 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) = -194.101101650 A.U. after 8 cycles Convg = 0.3633D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18844 -10.17950 -10.17922 -10.17812 -10.17809 Alpha occ. eigenvalues -- -0.84718 -0.69735 -0.69687 -0.54592 -0.52420 Alpha occ. eigenvalues -- -0.50736 -0.42976 -0.39277 -0.36823 -0.35357 Alpha occ. eigenvalues -- -0.35214 -0.29350 -0.21155 Alpha virt. eigenvalues -- -0.00985 0.08991 0.11343 0.14464 0.16816 Alpha virt. eigenvalues -- 0.17348 0.17511 0.17856 0.20656 0.24028 Alpha virt. eigenvalues -- 0.33986 0.35410 0.44487 0.54951 0.55267 Alpha virt. eigenvalues -- 0.58396 0.58483 0.60197 0.61027 0.62235 Alpha virt. eigenvalues -- 0.65276 0.66582 0.68645 0.73585 0.74142 Alpha virt. eigenvalues -- 0.81027 0.85188 0.85731 0.86052 0.88079 Alpha virt. eigenvalues -- 0.92323 0.92410 0.93763 1.04035 1.14478 Alpha virt. eigenvalues -- 1.17140 1.27324 1.38826 1.40066 1.45489 Alpha virt. eigenvalues -- 1.46451 1.47618 1.54113 1.69369 1.83771 Alpha virt. eigenvalues -- 1.86886 1.94070 1.98948 2.02647 2.04305 Alpha virt. eigenvalues -- 2.09975 2.15986 2.24292 2.28320 2.29664 Alpha virt. eigenvalues -- 2.38435 2.49201 2.50308 2.59026 2.63639 Alpha virt. eigenvalues -- 2.70571 2.80374 2.94329 2.99648 4.09550 Alpha virt. eigenvalues -- 4.15769 4.17697 4.46574 4.49012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951535 0.660660 -0.033521 -0.097364 0.382581 0.364189 2 C 0.660660 4.844483 0.431142 -0.033521 -0.070532 -0.039566 3 C -0.033521 0.431142 4.844483 0.660660 -0.070532 0.005952 4 C -0.097364 -0.033521 0.660660 4.951534 0.382582 0.004610 5 C 0.382581 -0.070532 -0.070532 0.382582 5.106503 -0.049692 6 H 0.364189 -0.039566 0.005952 0.004610 -0.049692 0.589348 7 H -0.053267 0.362361 -0.047331 0.005255 0.008624 -0.004295 8 H 0.005255 -0.047330 0.362361 -0.053267 0.008624 -0.000154 9 H 0.004610 0.005952 -0.039566 0.364189 -0.049692 -0.000091 10 H -0.026085 0.000578 0.000578 -0.026085 0.347159 0.000426 11 H -0.024761 0.000510 0.000510 -0.024761 0.350295 0.000392 7 8 9 10 11 1 C -0.053267 0.005255 0.004610 -0.026085 -0.024761 2 C 0.362361 -0.047330 0.005952 0.000578 0.000510 3 C -0.047331 0.362361 -0.039566 0.000578 0.000510 4 C 0.005255 -0.053267 0.364189 -0.026085 -0.024761 5 C 0.008624 0.008624 -0.049692 0.347159 0.350295 6 H -0.004295 -0.000154 -0.000091 0.000426 0.000392 7 H 0.605840 -0.001963 -0.000154 -0.000181 -0.000176 8 H -0.001963 0.605840 -0.004295 -0.000181 -0.000176 9 H -0.000154 -0.004295 0.589348 0.000426 0.000392 10 H -0.000181 -0.000181 0.000426 0.578180 -0.034545 11 H -0.000176 -0.000176 0.000392 -0.034545 0.557332 Mulliken atomic charges: 1 1 C -0.133833 2 C -0.114738 3 C -0.114738 4 C -0.133832 5 C -0.345920 6 H 0.128882 7 H 0.125288 8 H 0.125288 9 H 0.128882 10 H 0.159730 11 H 0.174990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004950 2 C 0.010550 3 C 0.010550 4 C -0.004950 5 C -0.011200 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.064810 2 C -0.003964 3 C -0.003963 4 C -0.064811 5 C 0.002806 6 H 0.027944 7 H 0.023035 8 H 0.023034 9 H 0.027944 10 H 0.010352 11 H 0.022434 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036866 2 C 0.019071 3 C 0.019071 4 C -0.036867 5 C 0.035592 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4371 Z= -0.1174 Tot= 0.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2838 YY= -26.8852 ZZ= -32.1012 XY= 0.0000 XZ= 0.0000 YZ= -0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8062 YY= 2.2049 ZZ= -3.0111 XY= 0.0000 XZ= 0.0000 YZ= -0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7766 ZZZ= -0.1899 XYY= 0.0000 XXY= 0.2201 XXZ= -0.1290 XZZ= -0.0001 YZZ= 2.3351 YYZ= -0.2585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2599 YYYY= -195.3826 ZZZZ= -39.9046 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= -0.3496 ZZZX= 0.0000 ZZZY= -0.1678 XXYY= -64.3801 XXZZ= -45.6443 YYZZ= -40.0555 XXYZ= -0.0175 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 1.564048878267D+02 E-N=-7.618642481893D+02 KE= 1.921685778943D+02 Exact polarizability: 53.731 0.000 59.587 0.000 0.062 24.454 Approx polarizability: 79.694 0.000 98.171 0.000 0.057 35.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099745 0.000055695 0.000441831 2 6 0.000057251 -0.000154467 0.000219065 3 6 -0.000055992 -0.000154393 0.000222818 4 6 0.000099010 0.000056287 0.000439586 5 6 -0.000000494 0.000025612 -0.000420347 6 1 0.000105699 0.000000439 -0.000241586 7 1 0.000040430 0.000078444 -0.000251905 8 1 -0.000041084 0.000078481 -0.000251705 9 1 -0.000105594 0.000000190 -0.000241948 10 1 0.000000013 0.000169011 0.000092975 11 1 0.000000507 -0.000155299 -0.000008784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441831 RMS 0.000181462 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 156.4048878165 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 156.4048878063 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) = -194.101101699 A.U. after 8 cycles Convg = 0.3634D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 87 NOA= 18 NOB= 18 NVA= 69 NVB= 69 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. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 45.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18844 -10.17950 -10.17922 -10.17812 -10.17809 Alpha occ. eigenvalues -- -0.84718 -0.69735 -0.69687 -0.54592 -0.52420 Alpha occ. eigenvalues -- -0.50736 -0.42976 -0.39277 -0.36823 -0.35357 Alpha occ. eigenvalues -- -0.35214 -0.29350 -0.21155 Alpha virt. eigenvalues -- -0.00985 0.08991 0.11343 0.14464 0.16816 Alpha virt. eigenvalues -- 0.17348 0.17511 0.17856 0.20656 0.24028 Alpha virt. eigenvalues -- 0.33986 0.35410 0.44487 0.54950 0.55267 Alpha virt. eigenvalues -- 0.58396 0.58483 0.60197 0.61027 0.62235 Alpha virt. eigenvalues -- 0.65276 0.66582 0.68645 0.73585 0.74142 Alpha virt. eigenvalues -- 0.81027 0.85188 0.85730 0.86052 0.88079 Alpha virt. eigenvalues -- 0.92323 0.92410 0.93763 1.04035 1.14478 Alpha virt. eigenvalues -- 1.17140 1.27324 1.38826 1.40066 1.45489 Alpha virt. eigenvalues -- 1.46451 1.47618 1.54113 1.69369 1.83771 Alpha virt. eigenvalues -- 1.86886 1.94070 1.98948 2.02647 2.04305 Alpha virt. eigenvalues -- 2.09975 2.15986 2.24292 2.28320 2.29664 Alpha virt. eigenvalues -- 2.38435 2.49201 2.50308 2.59026 2.63639 Alpha virt. eigenvalues -- 2.70571 2.80374 2.94329 2.99648 4.09550 Alpha virt. eigenvalues -- 4.15769 4.17697 4.46574 4.49012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.951536 0.660660 -0.033520 -0.097364 0.382582 0.364188 2 C 0.660660 4.844482 0.431142 -0.033521 -0.070532 -0.039566 3 C -0.033520 0.431142 4.844483 0.660660 -0.070532 0.005952 4 C -0.097364 -0.033521 0.660660 4.951535 0.382582 0.004610 5 C 0.382582 -0.070532 -0.070532 0.382582 5.106503 -0.049692 6 H 0.364188 -0.039566 0.005952 0.004610 -0.049692 0.589348 7 H -0.053267 0.362361 -0.047331 0.005255 0.008624 -0.004295 8 H 0.005255 -0.047330 0.362361 -0.053267 0.008624 -0.000154 9 H 0.004610 0.005952 -0.039566 0.364189 -0.049692 -0.000091 10 H -0.024758 0.000509 0.000509 -0.024758 0.350295 0.000392 11 H -0.026087 0.000579 0.000579 -0.026087 0.347158 0.000426 7 8 9 10 11 1 C -0.053267 0.005255 0.004610 -0.024758 -0.026087 2 C 0.362361 -0.047330 0.005952 0.000509 0.000579 3 C -0.047331 0.362361 -0.039566 0.000509 0.000579 4 C 0.005255 -0.053267 0.364189 -0.024758 -0.026087 5 C 0.008624 0.008624 -0.049692 0.350295 0.347158 6 H -0.004295 -0.000154 -0.000091 0.000392 0.000426 7 H 0.605840 -0.001963 -0.000154 -0.000176 -0.000181 8 H -0.001963 0.605840 -0.004295 -0.000176 -0.000181 9 H -0.000154 -0.004295 0.589348 0.000392 0.000426 10 H -0.000176 -0.000176 0.000392 0.557323 -0.034545 11 H -0.000181 -0.000181 0.000426 -0.034545 0.578188 Mulliken atomic charges: 1 1 C -0.133834 2 C -0.114737 3 C -0.114738 4 C -0.133833 5 C -0.345919 6 H 0.128882 7 H 0.125288 8 H 0.125288 9 H 0.128882 10 H 0.174995 11 H 0.159726 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004952 2 C 0.010551 3 C 0.010550 4 C -0.004951 5 C -0.011199 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.064811 2 C -0.003963 3 C -0.003963 4 C -0.064811 5 C 0.002806 6 H 0.027944 7 H 0.023035 8 H 0.023034 9 H 0.027944 10 H 0.022440 11 H 0.010346 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036867 2 C 0.019071 3 C 0.019071 4 C -0.036868 5 C 0.035592 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 331.9640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4371 Z= 0.1175 Tot= 0.4526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2838 YY= -26.8852 ZZ= -32.1012 XY= 0.0000 XZ= 0.0000 YZ= 0.0623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8062 YY= 2.2049 ZZ= -3.0111 XY= 0.0000 XZ= 0.0000 YZ= 0.0623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.7766 ZZZ= 0.1902 XYY= 0.0000 XXY= 0.2201 XXZ= 0.1288 XZZ= -0.0001 YZZ= 2.3351 YYZ= 0.2588 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2600 YYYY= -195.3826 ZZZZ= -39.9046 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0001 YYYZ= 0.3497 ZZZX= 0.0000 ZZZY= 0.1681 XXYY= -64.3801 XXZZ= -45.6443 YYZZ= -40.0555 XXYZ= 0.0173 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.564048878063D+02 E-N=-7.618642483672D+02 KE= 1.921685778615D+02 Exact polarizability: 53.731 0.000 59.587 0.000 -0.063 24.454 Approx polarizability: 79.694 0.000 98.171 0.000 -0.058 35.907 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099705 0.000055709 -0.000431412 2 6 0.000057255 -0.000154488 -0.000224987 3 6 -0.000056004 -0.000154400 -0.000221233 4 6 0.000098976 0.000056305 -0.000433660 5 6 -0.000000498 0.000025578 0.000408498 6 1 0.000105682 0.000000440 0.000242569 7 1 0.000040434 0.000078454 0.000251120 8 1 -0.000041081 0.000078481 0.000251319 9 1 -0.000105585 0.000000187 0.000242208 10 1 0.000000025 -0.000156984 0.000008670 11 1 0.000000500 0.000170718 -0.000093092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433660 RMS 0.000179697 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.4238661585D-05 Isotropic polarizability= 45.93 Bohr**3. 1 2 3 1 0.537342D+02 2 -0.174090D-03 0.595873D+02 3 0.551986D-04 -0.265425D-03 0.244536D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.2042238756D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 8.1646711894D-04 Max difference in off-diagonal hyperpolarizabilities= 5.6630627405D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.695936D-03 K= 2 block: 1 2 1 -0.547186D+01 2 0.494297D-03 -0.370263D+02 K= 3 block: 1 2 3 1 -0.181858D-02 2 0.362761D-03 -0.589384D-03 3 -0.941564D-03 0.330324D+02 0.177748D-02 Full mass-weighted force constant matrix: Low frequencies --- -18.0107 -12.1652 -7.4969 -0.0010 -0.0009 -0.0008 Low frequencies --- 349.1998 521.4511 688.7188 Diagonal vibrational polarizability: 0.7147580 0.6153470 5.8906786 Diagonal vibrational hyperpolarizability: -0.0001348 8.0408991 0.0009539 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 -- 349.1998 521.4511 688.7188 Red. masses -- 1.5524 2.3802 1.1703 Frc consts -- 0.1115 0.3813 0.3271 IR Inten -- 9.6373 0.0000 55.7696 Raman Activ -- 2.3131 0.8072 0.1799 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.16 0.00 0.00 -0.02 2 6 0.00 0.00 0.07 0.00 0.00 0.19 0.00 0.00 0.05 3 6 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 0.05 4 6 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 -0.02 5 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.09 6 1 0.00 0.00 -0.18 0.00 0.00 0.04 0.00 0.00 -0.55 7 1 0.00 0.00 0.18 0.00 0.00 0.59 0.00 0.00 -0.37 8 1 0.00 0.00 0.18 0.00 0.00 -0.59 0.00 0.00 -0.37 9 1 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.55 10 1 0.00 -0.47 0.43 -0.30 0.00 0.00 0.00 0.22 -0.08 11 1 0.00 0.47 0.43 0.30 0.00 0.00 0.00 -0.22 -0.08 4 5 6 A A A Frequencies -- 711.6884 813.0479 813.6639 Red. masses -- 1.2868 5.0660 5.6464 Frc consts -- 0.3840 1.9731 2.2025 IR Inten -- 0.0000 0.0338 6.1171 Raman Activ -- 7.6315 1.8519 0.5847 Depolar (P) -- 0.7500 0.5895 0.7500 Depolar (U) -- 0.8571 0.7418 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.30 -0.03 0.00 -0.14 0.17 0.00 2 6 0.00 0.00 0.10 0.04 -0.16 0.00 0.24 0.29 0.00 3 6 0.00 0.00 -0.10 -0.04 -0.16 0.00 0.24 -0.29 0.00 4 6 0.00 0.00 -0.05 -0.30 -0.03 0.00 -0.14 -0.17 0.00 5 6 0.00 0.00 0.00 0.00 0.36 0.00 -0.20 0.00 0.00 6 1 0.00 0.00 -0.67 0.24 -0.26 0.00 -0.26 -0.23 0.00 7 1 0.00 0.00 -0.13 -0.29 0.08 0.00 0.11 0.37 0.00 8 1 0.00 0.00 0.13 0.29 0.08 0.00 0.11 -0.37 0.00 9 1 0.00 0.00 0.67 -0.24 -0.26 0.00 -0.26 0.23 0.00 10 1 0.14 0.00 0.00 0.00 0.32 0.03 0.12 0.00 0.00 11 1 -0.14 0.00 0.00 0.00 0.32 -0.03 0.12 0.00 0.00 7 8 9 A A A Frequencies -- 930.8994 931.5045 950.3891 Red. masses -- 2.0018 2.1684 1.2380 Frc consts -- 1.0221 1.1085 0.6588 IR Inten -- 17.8226 8.9876 0.3406 Raman Activ -- 3.0314 5.9722 0.0584 Depolar (P) -- 0.7500 0.2713 0.7500 Depolar (U) -- 0.8571 0.4268 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.15 -0.07 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.08 4 6 0.00 0.00 0.14 0.15 -0.07 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 -0.22 0.00 0.21 0.00 0.00 0.00 -0.03 6 1 0.00 0.00 -0.28 -0.29 -0.48 0.00 0.00 0.00 0.44 7 1 0.00 0.00 -0.31 0.26 -0.15 0.00 0.00 0.00 -0.54 8 1 0.00 0.00 -0.31 -0.26 -0.15 0.00 0.00 0.00 -0.54 9 1 0.00 0.00 -0.28 0.29 -0.48 0.00 0.00 0.00 0.44 10 1 0.00 -0.50 0.18 0.00 0.20 0.01 0.00 -0.04 0.01 11 1 0.00 0.50 0.18 0.00 0.20 0.00 0.00 0.04 0.01 10 11 12 A A A Frequencies -- 956.7751 979.0825 1022.0529 Red. masses -- 1.3364 1.6258 2.6390 Frc consts -- 0.7208 0.9182 1.6242 IR Inten -- 0.0000 10.7201 0.0167 Raman Activ -- 2.3869 3.6670 4.5638 Depolar (P) -- 0.7500 0.7500 0.0869 Depolar (U) -- 0.8571 0.8571 0.1599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.13 0.03 0.00 0.11 0.00 0.00 2 6 0.00 0.00 -0.11 0.00 0.03 0.00 0.23 0.07 0.00 3 6 0.00 0.00 0.11 0.00 -0.03 0.00 -0.23 0.07 0.00 4 6 0.00 0.00 -0.05 0.13 -0.03 0.00 -0.11 0.00 0.00 5 6 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.09 0.00 6 1 0.00 0.00 -0.28 0.17 0.16 0.00 0.10 -0.08 0.00 7 1 0.00 0.00 0.64 -0.18 0.16 0.00 0.61 -0.17 0.00 8 1 0.00 0.00 -0.64 -0.18 -0.16 0.00 -0.61 -0.17 0.00 9 1 0.00 0.00 0.28 0.17 -0.16 0.00 -0.10 -0.08 0.00 10 1 0.04 0.00 0.00 -0.60 0.00 0.00 0.00 -0.11 0.01 11 1 -0.04 0.00 0.00 -0.60 0.00 0.00 0.00 -0.11 -0.01 13 14 15 A A A Frequencies -- 1124.9298 1133.5584 1140.7159 Red. masses -- 1.1229 1.1216 1.2328 Frc consts -- 0.8372 0.8491 0.9451 IR Inten -- 1.8754 0.0000 0.1448 Raman Activ -- 13.9427 9.0597 23.0681 Depolar (P) -- 0.7500 0.7500 0.3745 Depolar (U) -- 0.8571 0.8571 0.5449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.00 0.00 0.00 -0.07 0.02 -0.01 0.00 2 6 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 0.07 0.00 3 6 0.02 0.01 0.00 0.00 0.00 -0.01 -0.03 0.07 0.00 4 6 -0.05 -0.04 0.00 0.00 0.00 0.07 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 6 1 0.10 0.53 0.00 0.00 0.00 0.09 -0.12 -0.48 0.00 7 1 0.37 -0.25 0.00 0.00 0.00 0.08 -0.34 0.34 0.00 8 1 0.37 0.25 0.00 0.00 0.00 -0.08 0.34 0.34 0.00 9 1 0.10 -0.53 0.00 0.00 0.00 -0.09 0.12 -0.48 0.00 10 1 -0.12 0.00 0.00 0.69 0.00 0.00 0.00 -0.09 0.00 11 1 -0.12 0.00 0.00 -0.69 0.00 0.00 0.00 -0.09 0.00 16 17 18 A A A Frequencies -- 1283.5930 1332.0612 1419.3351 Red. masses -- 1.6508 1.6786 1.8301 Frc consts -- 1.6025 1.7549 2.1722 IR Inten -- 1.5690 0.8033 9.6321 Raman Activ -- 1.5925 0.1878 7.0001 Depolar (P) -- 0.7500 0.7500 0.3701 Depolar (U) -- 0.8571 0.8571 0.5402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.09 -0.10 0.00 -0.08 -0.06 0.00 2 6 -0.01 0.05 0.00 0.08 0.00 0.00 0.16 -0.03 0.00 3 6 -0.01 -0.05 0.00 0.08 0.00 0.00 -0.16 -0.03 0.00 4 6 -0.05 -0.01 0.00 -0.09 0.10 0.00 0.08 -0.06 0.00 5 6 0.22 0.00 0.00 0.10 0.00 0.00 0.00 0.02 0.00 6 1 -0.15 -0.29 0.00 0.06 0.38 0.00 0.08 0.43 0.00 7 1 0.16 -0.07 0.00 -0.44 0.35 0.00 -0.32 0.32 0.00 8 1 0.16 0.07 0.00 -0.44 -0.35 0.00 0.32 0.32 0.00 9 1 -0.15 0.29 0.00 0.06 -0.38 0.00 -0.08 0.43 0.00 10 1 -0.58 0.00 0.00 -0.10 0.00 0.00 0.00 0.22 -0.13 11 1 -0.58 0.00 0.00 -0.10 0.00 0.00 0.00 0.22 0.13 19 20 21 A A A Frequencies -- 1447.6830 1575.5143 1662.3990 Red. masses -- 1.1496 5.7860 5.1690 Frc consts -- 1.4196 8.4620 8.4165 IR Inten -- 7.7059 1.7471 0.3335 Raman Activ -- 29.7674 48.0370 0.9489 Depolar (P) -- 0.5865 0.2002 0.7500 Depolar (U) -- 0.7393 0.3336 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.08 0.34 0.00 -0.05 0.29 0.00 2 6 0.02 0.01 0.00 0.14 -0.27 0.00 0.12 -0.30 0.00 3 6 -0.02 0.01 0.00 -0.14 -0.27 0.00 0.12 0.30 0.00 4 6 0.02 -0.03 0.00 0.08 0.34 0.00 -0.05 -0.29 0.00 5 6 0.00 0.10 0.00 0.00 -0.06 0.00 0.02 0.00 0.00 6 1 0.03 0.12 0.00 -0.31 -0.27 0.00 -0.24 -0.14 0.00 7 1 -0.05 0.06 0.00 -0.19 -0.09 0.00 -0.45 0.03 0.00 8 1 0.05 0.06 0.00 0.19 -0.09 0.00 -0.45 -0.03 0.00 9 1 -0.03 0.12 0.00 0.31 -0.27 0.00 -0.24 0.14 0.00 10 1 0.00 -0.52 0.45 0.00 -0.23 0.13 -0.18 0.00 0.00 11 1 0.00 -0.52 -0.45 0.00 -0.23 -0.13 -0.18 0.00 0.00 22 23 24 A A A Frequencies -- 3027.6733 3051.3032 3208.2050 Red. masses -- 1.0609 1.0989 1.0864 Frc consts -- 5.7296 6.0280 6.5879 IR Inten -- 11.7164 12.4968 4.9068 Raman Activ -- 154.9189 110.9545 106.6112 Depolar (P) -- 0.1623 0.7500 0.7500 Depolar (U) -- 0.2793 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 5 6 0.00 -0.07 0.00 0.00 0.00 0.09 0.00 0.00 0.00 6 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.27 0.08 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.36 0.53 0.00 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.36 -0.53 0.00 9 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.27 -0.08 0.00 10 1 0.00 0.41 0.57 0.00 -0.44 -0.55 0.00 0.00 0.00 11 1 0.00 0.41 -0.57 0.00 0.44 -0.55 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3218.7500 3237.5154 3243.5441 Red. masses -- 1.0886 1.0994 1.1055 Frc consts -- 6.6450 6.7895 6.8527 IR Inten -- 16.6681 27.8055 2.9505 Raman Activ -- 58.1041 0.8873 255.1079 Depolar (P) -- 0.6309 0.7500 0.1237 Depolar (U) -- 0.7737 0.8571 0.2202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 2 6 0.03 0.04 0.00 0.01 0.03 0.00 -0.02 -0.03 0.00 3 6 -0.03 0.04 0.00 0.01 -0.03 0.00 0.02 -0.03 0.00 4 6 0.03 0.01 0.00 0.05 0.02 0.00 0.05 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.40 -0.12 0.00 -0.62 0.20 0.00 0.54 -0.17 0.00 7 1 -0.32 -0.47 0.00 -0.15 -0.23 0.00 0.23 0.34 0.00 8 1 0.32 -0.47 0.00 -0.15 0.23 0.00 -0.23 0.34 0.00 9 1 -0.40 -0.12 0.00 -0.62 -0.20 0.00 -0.54 -0.17 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 11 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 66.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 213.78698 219.79243 422.48330 X 1.00000 -0.00003 0.00000 Y 0.00003 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40514 0.39407 0.20501 Rotational constants (GHZ): 8.44177 8.21112 4.27175 Zero-point vibrational energy 243890.2 (Joules/Mol) 58.29115 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 502.42 750.25 990.91 1023.96 1169.79 (Kelvin) 1170.68 1339.35 1340.23 1367.40 1376.58 1408.68 1470.50 1618.52 1630.94 1641.23 1846.80 1916.54 2042.10 2082.89 2266.81 2391.82 4356.14 4390.14 4615.89 4631.06 4658.06 4666.73 Zero-point correction= 0.092893 (Hartree/Particle) Thermal correction to Energy= 0.097035 Thermal correction to Enthalpy= 0.097979 Thermal correction to Gibbs Free Energy= 0.066295 Sum of electronic and zero-point Energies= -194.008165 Sum of electronic and thermal Energies= -194.004023 Sum of electronic and thermal Enthalpies= -194.003079 Sum of electronic and thermal Free Energies= -194.034763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.891 15.528 66.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.482 Rotational 0.889 2.981 24.499 Vibrational 59.113 9.566 3.704 Vibration 1 0.726 1.577 1.170 Vibration 2 0.876 1.202 0.607 Q Log10(Q) Ln(Q) Total Bot 0.320856D-30 -30.493690 -70.214316 Total V=0 0.171384D+13 12.233971 28.169760 Vib (Bot) 0.301528D-42 -42.520673 -97.907467 Vib (Bot) 1 0.528624D+00 -0.276853 -0.637478 Vib (Bot) 2 0.309135D+00 -0.509851 -1.173976 Vib (V=0) 0.161060D+01 0.206989 0.476610 Vib (V=0) 1 0.122763D+01 0.089067 0.205084 Vib (V=0) 2 0.108785D+01 0.036568 0.084201 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.210977D+08 7.324234 16.864673 Rotational 0.504369D+05 4.702748 10.828478 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075181 0.000005210 -0.000084465 2 6 0.000003319 -0.000002960 0.000164290 3 6 -0.000103345 0.000000795 0.000127103 4 6 0.000110874 0.000002962 -0.000020378 5 6 0.000010336 -0.000005925 -0.000031225 6 1 0.000100487 0.000000491 0.000034754 7 1 0.000064555 -0.000000394 -0.000061138 8 1 -0.000013284 -0.000000194 -0.000088247 9 1 -0.000100351 0.000000130 -0.000034838 10 1 0.000000788 0.000042404 -0.000002207 11 1 0.000001802 -0.000042520 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164290 RMS 0.000060947 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000075( 1) 0.000005( 12) -0.000084( 23) 2 C 0.000003( 2) -0.000003( 13) 0.000164( 24) 3 C -0.000103( 3) 0.000001( 14) 0.000127( 25) 4 C 0.000111( 4) 0.000003( 15) -0.000020( 26) 5 C 0.000010( 5) -0.000006( 16) -0.000031( 27) 6 H 0.000100( 6) 0.000000( 17) 0.000035( 28) 7 H 0.000065( 7) 0.000000( 18) -0.000061( 29) 8 H -0.000013( 8) 0.000000( 19) -0.000088( 30) 9 H -0.000100( 9) 0.000000( 20) -0.000035( 31) 10 H 0.000001( 10) 0.000042( 21) -0.000002( 32) 11 H 0.000002( 11) -0.000043( 22) -0.000004( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000164290 RMS 0.000060947 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 --- 0.00764 0.01920 0.02614 0.02957 0.04386 Eigenvalues --- 0.04585 0.05059 0.06019 0.08007 0.08370 Eigenvalues --- 0.09182 0.14891 0.15963 0.19586 0.19875 Eigenvalues --- 0.20108 0.23853 0.37195 0.39003 0.64799 Eigenvalues --- 0.70416 0.73104 0.83235 0.95783 0.98287 Eigenvalues --- 1.34516 1.41714 Angle between quadratic step and forces= 57.16 degrees. Linear search not attempted -- first point. TrRot= -0.000016 0.000002 0.000044 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93343 -0.00008 0.00000 0.00008 0.00007 -1.93336 Y1 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 Z1 -1.23605 -0.00008 0.00000 0.00006 0.00010 -1.23594 X2 -1.92720 0.00000 0.00000 0.00006 0.00004 -1.92716 Y2 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00003 Z2 1.31282 0.00016 0.00000 0.00021 0.00025 1.31308 X3 0.69660 -0.00010 0.00000 -0.00017 -0.00019 0.69642 Y3 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z3 2.22538 0.00013 0.00000 0.00013 0.00017 2.22556 X4 2.28316 0.00011 0.00000 -0.00010 -0.00012 2.28305 Y4 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 Z4 0.23049 -0.00002 0.00000 -0.00001 0.00004 0.23053 X5 0.75566 0.00001 0.00000 0.00002 0.00000 0.75566 Y5 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Z5 -2.17269 -0.00003 0.00000 -0.00005 0.00000 -2.17269 X6 -3.57312 0.00010 0.00000 0.00062 0.00060 -3.57251 Y6 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 Z6 -2.46453 0.00003 0.00000 -0.00020 -0.00016 -2.46468 X7 -3.57649 0.00006 0.00000 0.00008 0.00006 -3.57643 Y7 0.00009 0.00000 0.00000 -0.00005 -0.00004 0.00004 Z7 2.53244 -0.00006 0.00000 -0.00018 -0.00013 2.53231 X8 1.23313 -0.00001 0.00000 0.00004 0.00003 1.23316 Y8 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 Z8 4.20523 -0.00009 0.00000 -0.00018 -0.00014 4.20509 X9 4.33128 -0.00010 0.00000 -0.00036 -0.00038 4.33091 Y9 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 Z9 0.28464 -0.00003 0.00000 -0.00054 -0.00050 0.28413 X10 1.16819 0.00000 0.00000 -0.00003 -0.00005 1.16814 Y10 1.65907 0.00004 0.00000 0.00023 0.00023 1.65930 Z10 -3.35878 0.00000 0.00000 0.00011 0.00016 -3.35863 X11 1.16819 0.00000 0.00000 -0.00006 -0.00007 1.16812 Y11 -1.65905 -0.00004 0.00000 -0.00032 -0.00031 -1.65937 Z11 -3.35881 0.00000 0.00000 0.00017 0.00021 -3.35860 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.059935D-07 Optimization completed. -- Stationary point found. 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84,-0.00000079,-0.00004240,0.00000221,-0.00000180,0.00004252,0.0000036 5|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 33 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 23:04:33 2010.