Entering Gaussian System, Link 0=g03 Input=..\a0001.gjf Output=..\a0001.log Initial command: l1.exe .\gxx.inp ..\a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2412. 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 09-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; ------------- Methane (CH4) ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00001 0. -0.00001 H 1.0935 0.00012 -0.00008 H -0.36466 1.0309 -0.0001 H -0.36452 -0.51566 -0.89272 H -0.36435 -0.51539 0.89295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000005 0.000005 -0.000006 2 1 0 1.093499 0.000119 -0.000084 3 1 0 -0.364658 1.030905 -0.000104 4 1 0 -0.364521 -0.515661 -0.892724 5 1 0 -0.364352 -0.515391 0.892951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093494 0.000000 3 H 1.093496 1.785705 0.000000 4 H 1.093497 1.785681 1.785675 0.000000 5 H 1.093509 1.785663 1.785659 1.785676 0.000000 Stoichiometry CH4 Framework group C1[X(CH4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 0.000004 0.000009 2 1 0 0.937992 -0.155686 0.540069 3 1 0 -0.840041 -0.289309 0.637472 4 1 0 -0.094128 1.055370 -0.270321 5 1 0 -0.003833 -0.610397 -0.907272 --------------------------------------------------------------------- Rotational constants (GHZ): 157.2655091 157.2632878 157.2600851 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000003386102 0.000006955295 0.000016259612 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000003386102 0.000006955295 0.000016259612 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000003386102 0.000006955295 0.000016259612 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000003386102 0.000006955295 0.000016259612 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 1.772547134005 -0.294203471015 1.020582996510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 1.772547134005 -0.294203471015 1.020582996510 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -1.587447833991 -0.546715016909 1.204648044715 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -1.587447833991 -0.546715016909 1.204648044715 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -0.177875601002 1.994359514780 -0.510832435665 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -0.177875601002 1.994359514780 -0.510832435665 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 11 S 3 bf 22 - 22 -0.007244015622 -1.153482758625 -1.714496163232 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 12 S 1 bf 23 - 23 -0.007244015622 -1.153482758625 -1.714496163232 0.1612777588D+00 0.1000000000D+01 There are 23 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533697. 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) = -40.5183821066 A.U. after 8 cycles Convg = 0.7709D-08 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 468769. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 7 vectors were produced by pass 4. 4 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 71 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 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) Virtual (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 -- -10.16704 -0.69023 -0.38903 -0.38903 -0.38902 Alpha virt. eigenvalues -- 0.11786 0.17646 0.17647 0.17647 0.53332 Alpha virt. eigenvalues -- 0.53333 0.53333 0.89754 0.89755 0.89756 Alpha virt. eigenvalues -- 0.94713 1.09978 1.65656 1.65656 2.24330 Alpha virt. eigenvalues -- 2.24330 2.24331 4.17900 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16704 -0.69023 -0.38903 -0.38903 -0.38902 1 1 C 1S 0.99281 -0.19845 0.00000 0.00000 0.00000 2 2S 0.04976 0.38019 0.00000 0.00000 0.00001 3 2PX 0.00000 0.00000 0.44599 0.01250 -0.00836 4 2PY 0.00000 0.00000 -0.00953 0.42684 0.12982 5 2PZ 0.00000 0.00000 0.01163 -0.12957 0.42686 6 3S -0.01464 0.36197 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.21458 0.00601 -0.00402 8 3PY 0.00000 0.00000 -0.00458 0.20536 0.06246 9 3PZ 0.00000 0.00000 0.00560 -0.06234 0.20538 10 4XX -0.00934 0.00150 0.00579 -0.01275 0.01723 11 4YY -0.00934 0.00150 -0.00415 0.02296 -0.00611 12 4ZZ -0.00934 0.00150 -0.00164 -0.01021 -0.01112 13 4XY 0.00000 0.00000 -0.00829 -0.00473 0.00147 14 4XZ 0.00000 0.00000 0.02336 0.00369 -0.00159 15 4YZ 0.00000 0.00000 0.00248 -0.00952 -0.01861 16 2 H 1S -0.00016 0.13468 0.25627 -0.07500 0.12178 17 2S 0.00260 0.03863 0.21641 -0.06334 0.10285 18 3 H 1S -0.00016 0.13468 -0.21921 -0.13026 0.14530 19 2S 0.00260 0.03863 -0.18511 -0.11000 0.12270 20 4 H 1S -0.00016 0.13468 -0.03318 0.29128 0.01348 21 2S 0.00260 0.03863 -0.02802 0.24598 0.01138 22 5 H 1S -0.00016 0.13467 -0.00388 -0.08602 -0.28056 23 2S 0.00260 0.03863 -0.00328 -0.07265 -0.23694 6 7 8 9 10 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.11786 0.17646 0.17647 0.17647 0.53332 1 1 C 1S -0.16296 0.00000 0.00000 0.00000 0.00000 2 2S 0.19626 0.00001 0.00000 0.00000 -0.00002 3 2PX 0.00000 -0.00694 -0.03118 -0.38309 0.02997 4 2PY 0.00000 0.10357 -0.36913 0.02817 0.22537 5 2PZ -0.00001 0.37014 0.10270 -0.01507 -0.73004 6 3S 2.60614 0.00004 -0.00001 0.00000 0.00003 7 3PX -0.00001 -0.02453 -0.11019 -1.35366 -0.05696 8 3PY -0.00001 0.36592 -1.30431 0.09954 -0.42838 9 3PZ -0.00004 1.30783 0.36288 -0.05324 1.38749 10 4XX -0.01270 -0.01335 -0.00917 0.00489 -0.08504 11 4YY -0.01270 0.00505 0.01720 -0.00408 0.07120 12 4ZZ -0.01270 0.00830 -0.00802 -0.00081 0.01383 13 4XY 0.00000 -0.00119 -0.00391 -0.00612 -0.01565 14 4XZ 0.00000 0.00125 0.00373 0.01763 0.01419 15 4YZ 0.00000 0.01401 -0.00746 0.00231 0.04019 16 2 H 1S -0.01940 -0.05365 -0.02532 0.11251 -0.23735 17 2S -0.99105 -0.78871 -0.37232 1.65445 -0.10821 18 3 H 1S -0.01940 -0.06411 -0.06005 -0.09200 -0.32874 19 2S -0.99105 -0.94245 -0.88296 -1.35278 -0.14988 20 4 H 1S -0.01940 -0.00300 0.12539 -0.02114 0.25573 21 2S -0.99106 -0.04404 1.84371 -0.31083 0.11664 22 5 H 1S -0.01940 0.12074 -0.04002 0.00062 0.31032 23 2S -0.99106 1.77518 -0.58843 0.00915 0.14147 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.53333 0.53333 0.89754 0.89755 0.89756 1 1 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 2 2S -0.00002 -0.00001 0.00004 -0.00001 0.00000 3 2PX 0.02855 -0.76350 0.01899 0.04998 0.84875 4 2PY -0.73042 -0.01847 -0.30165 0.79412 -0.04002 5 2PZ -0.22432 -0.03704 -0.79489 -0.30017 0.03546 6 3S 0.00003 0.00001 -0.00012 0.00001 0.00001 7 3PX -0.05426 1.45122 -0.02731 -0.07188 -1.22051 8 3PY 1.38828 0.03510 0.43378 -1.14196 0.05755 9 3PZ 0.42633 0.07040 1.14307 0.43164 -0.05100 10 4XX 0.00482 -0.02350 0.12985 0.10919 -0.05009 11 4YY -0.06285 0.01396 -0.03607 -0.18475 0.03875 12 4ZZ 0.05803 0.00955 -0.09377 0.07557 0.01134 13 4XY 0.01063 0.03343 0.00954 0.04029 0.06482 14 4XZ -0.00395 -0.09316 -0.01167 -0.03564 -0.18506 15 4YZ 0.07326 -0.00591 -0.15312 0.06512 -0.02088 16 2 H 1S 0.01143 -0.43373 0.34846 0.22831 -0.78520 17 2S 0.00524 -0.19786 -0.66922 -0.43851 1.50808 18 3 H 1S 0.02621 0.36854 0.41621 0.44262 0.64878 19 2S 0.01198 0.16814 -0.79935 -0.85013 -1.24610 20 4 H 1S -0.42168 0.03690 0.10065 -0.87411 0.12588 21 2S -0.19232 0.01684 -0.19324 1.67888 -0.24179 22 5 H 1S 0.38401 0.02827 -0.86522 0.20319 0.01050 23 2S 0.17511 0.01289 1.66187 -0.39026 -0.02019 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.94713 1.09978 1.65656 1.65656 2.24330 1 1 C 1S 0.10022 -0.09952 0.00000 0.00001 0.00000 2 2S -0.80405 -2.05930 0.00000 0.00005 0.00001 3 2PX 0.00001 0.00000 0.00000 0.00000 0.14793 4 2PY 0.00000 0.00000 0.00000 0.00000 0.02030 5 2PZ 0.00002 0.00000 0.00000 0.00000 0.00607 6 3S 1.10621 5.44784 0.00001 -0.00015 0.00000 7 3PX 0.00000 -0.00002 0.00000 0.00000 0.42757 8 3PY 0.00001 -0.00003 0.00000 0.00000 0.05867 9 3PZ 0.00001 -0.00007 0.00000 0.00000 0.01755 10 4XX -0.02150 -0.11433 -0.04474 -0.49661 0.21550 11 4YY -0.02150 -0.11433 0.14739 -0.30220 -0.04915 12 4ZZ -0.02151 -0.11432 -0.10265 0.79882 -0.16636 13 4XY 0.00000 0.00000 0.92569 0.03222 -0.38746 14 4XZ 0.00000 0.00000 0.34588 0.15557 1.03676 15 4YZ 0.00001 -0.00002 0.02475 -0.56925 -0.00217 16 2 H 1S 0.65108 -0.29033 0.00000 0.00003 -0.70092 17 2S -0.53993 -1.03377 0.00000 0.00002 0.07828 18 3 H 1S 0.65110 -0.29035 0.00000 0.00003 0.63728 19 2S -0.53995 -1.03377 0.00000 0.00002 -0.07117 20 4 H 1S 0.65111 -0.29035 0.00000 0.00002 -0.02958 21 2S -0.53996 -1.03376 0.00000 0.00002 0.00331 22 5 H 1S 0.65114 -0.29041 0.00000 0.00002 0.09321 23 2S -0.53996 -1.03373 0.00000 0.00002 -0.01041 21 22 23 (A)--V (A)--V (A)--V EIGENVALUES -- 2.24330 2.24331 4.17900 1 1 C 1S 0.00000 0.00000 -0.48822 2 2S -0.00001 0.00001 2.93581 3 2PX 0.02081 0.00399 0.00000 4 2PY -0.13112 -0.06874 0.00000 5 2PZ -0.06858 0.13263 0.00000 6 3S 0.00000 0.00000 2.44731 7 3PX 0.06015 0.01153 -0.00001 8 3PY -0.37899 -0.19867 -0.00001 9 3PZ -0.19820 0.38330 -0.00002 10 4XX -0.09723 0.95020 -1.87959 11 4YY -0.55005 -0.90928 -1.87958 12 4ZZ 0.64729 -0.04092 -1.87958 13 4XY 0.04773 0.16987 0.00000 14 4XZ 0.08502 -0.10191 0.00000 15 4YZ 0.88271 -0.28733 0.00001 16 2 H 1S -0.01460 -0.43444 0.12769 17 2S 0.00162 0.04854 -0.49511 18 3 H 1S 0.11745 -0.51022 0.12769 19 2S -0.01313 0.05701 -0.49511 20 4 H 1S 0.61480 0.54898 0.12769 21 2S -0.06868 -0.06132 -0.49511 22 5 H 1S -0.71761 0.39565 0.12767 23 2S 0.08018 -0.04422 -0.49511 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.05210 0.29404 3 2PX 0.00000 0.00000 0.39827 4 2PY 0.00000 0.00000 0.00000 0.39827 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39827 6 3S -0.17272 0.27378 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.19162 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.19162 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.19162 10 4XX -0.01914 0.00021 0.00456 -0.00653 0.01815 11 4YY -0.01914 0.00021 -0.00303 0.01810 -0.01126 12 4ZZ -0.01914 0.00021 -0.00153 -0.01157 -0.00688 13 4XY 0.00000 0.00000 -0.00754 -0.00349 0.00229 14 4XZ 0.00000 0.00000 0.02095 0.00229 -0.00177 15 4YZ 0.00000 0.00000 0.00229 -0.01301 -0.01336 16 2 H 1S -0.05377 0.10239 0.22468 -0.03729 0.12937 17 2S -0.01017 0.02964 0.18973 -0.03149 0.10925 18 3 H 1S -0.05377 0.10239 -0.20121 -0.06930 0.15270 19 2S -0.01017 0.02964 -0.16992 -0.05852 0.12895 20 4 H 1S -0.05377 0.10239 -0.02255 0.25279 -0.06475 21 2S -0.01017 0.02964 -0.01904 0.21348 -0.05468 22 5 H 1S -0.05377 0.10239 -0.00092 -0.14621 -0.21732 23 2S -0.01017 0.02963 -0.00078 -0.12347 -0.18353 6 7 8 9 10 6 3S 0.26247 7 3PX 0.00000 0.09219 8 3PY 0.00000 0.00000 0.09219 9 3PZ 0.00000 0.00000 0.00000 0.09220 10 4XX 0.00136 0.00219 -0.00314 0.00873 0.00116 11 4YY 0.00136 -0.00146 0.00871 -0.00542 -0.00067 12 4ZZ 0.00136 -0.00074 -0.00557 -0.00331 0.00004 13 4XY 0.00000 -0.00363 -0.00168 0.00110 0.00008 14 4XZ 0.00000 0.01008 0.00110 -0.00085 0.00012 15 4YZ 0.00000 0.00110 -0.00626 -0.00643 -0.00037 16 2 H 1S 0.09750 0.10810 -0.01794 0.06224 0.00948 17 2S 0.02789 0.09128 -0.01515 0.05256 0.00773 18 3 H 1S 0.09750 -0.09681 -0.03334 0.07347 0.00620 19 2S 0.02789 -0.08175 -0.02815 0.06204 0.00496 20 4 H 1S 0.09750 -0.01085 0.12163 -0.03115 -0.00694 21 2S 0.02789 -0.00916 0.10271 -0.02631 -0.00614 22 5 H 1S 0.09750 -0.00044 -0.07034 -0.10456 -0.00711 23 2S 0.02789 -0.00037 -0.05941 -0.08830 -0.00628 11 12 13 14 15 11 4YY 0.00134 12 4ZZ -0.00014 0.00064 13 4XY -0.00017 0.00009 0.00019 14 4XZ -0.00001 -0.00012 -0.00043 0.00112 15 4YZ -0.00023 0.00060 -0.00001 0.00010 0.00089 16 2 H 1S -0.00665 -0.00161 -0.00318 0.01103 -0.00183 17 2S -0.00589 -0.00164 -0.00269 0.00932 -0.00155 18 3 H 1S -0.00553 0.00055 0.00529 -0.01166 -0.00402 19 2S -0.00495 0.00019 0.00447 -0.00985 -0.00339 20 4 H 1S 0.01390 -0.00573 -0.00216 0.00055 -0.00621 21 2S 0.01146 -0.00512 -0.00183 0.00047 -0.00525 22 5 H 1S -0.00008 0.00841 0.00005 0.00008 0.01206 23 2S -0.00035 0.00683 0.00004 0.00006 0.01018 16 17 18 19 20 16 2 H 1S 0.20854 17 2S 0.15587 0.12584 18 3 H 1S -0.02115 -0.03808 0.20854 19 2S -0.03808 -0.03795 0.15587 0.12584 20 4 H 1S -0.02115 -0.03809 -0.02115 -0.03808 0.20853 21 2S -0.03808 -0.03795 -0.03809 -0.03795 0.15587 22 5 H 1S -0.02114 -0.03809 -0.02114 -0.03809 -0.02114 23 2S -0.03809 -0.03795 -0.03809 -0.03795 -0.03808 21 22 23 21 2S 0.12584 22 5 H 1S -0.03808 0.20853 23 2S -0.03795 0.15588 0.12585 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05010 2 2S -0.01141 0.29404 3 2PX 0.00000 0.00000 0.39827 4 2PY 0.00000 0.00000 0.00000 0.39827 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39827 6 3S -0.03183 0.22238 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10917 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10918 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10918 10 4XX -0.00151 0.00015 0.00000 0.00000 0.00000 11 4YY -0.00151 0.00015 0.00000 0.00000 0.00000 12 4ZZ -0.00151 0.00015 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00173 0.02780 0.07076 0.00195 0.02346 17 2S -0.00093 0.01406 0.04324 0.00119 0.01434 18 3 H 1S -0.00173 0.02780 0.05675 0.00673 0.03268 19 2S -0.00093 0.01406 0.03468 0.00411 0.01997 20 4 H 1S -0.00173 0.02780 0.00071 0.08957 0.00588 21 2S -0.00093 0.01406 0.00044 0.05474 0.00359 22 5 H 1S -0.00173 0.02780 0.00000 0.02996 0.06620 23 2S -0.00093 0.01406 0.00000 0.01831 0.04046 6 7 8 9 10 6 3S 0.26247 7 3PX 0.00000 0.09219 8 3PY 0.00000 0.00000 0.09219 9 3PZ 0.00000 0.00000 0.00000 0.09220 10 4XX 0.00086 0.00000 0.00000 0.00000 0.00116 11 4YY 0.00086 0.00000 0.00000 0.00000 -0.00022 12 4ZZ 0.00086 0.00000 0.00000 0.00000 0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03663 0.04773 0.00131 0.01582 0.00346 17 2S 0.01961 0.04567 0.00126 0.01514 0.00317 18 3 H 1S 0.03663 0.03828 0.00454 0.02205 0.00195 19 2S 0.01961 0.03663 0.00434 0.02109 0.00197 20 4 H 1S 0.03663 0.00048 0.06042 0.00396 -0.00083 21 2S 0.01961 0.00046 0.05781 0.00379 -0.00215 22 5 H 1S 0.03662 0.00000 0.02021 0.04466 -0.00083 23 2S 0.01960 0.00000 0.01934 0.04273 -0.00220 11 12 13 14 15 11 4YY 0.00134 12 4ZZ -0.00005 0.00064 13 4XY 0.00000 0.00000 0.00019 14 4XZ 0.00000 0.00000 0.00000 0.00112 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00089 16 2 H 1S -0.00082 -0.00032 0.00023 0.00273 0.00008 17 2S -0.00207 -0.00060 0.00005 0.00055 0.00002 18 3 H 1S -0.00077 0.00013 0.00063 0.00305 0.00036 19 2S -0.00176 0.00007 0.00013 0.00062 0.00007 20 4 H 1S 0.00598 -0.00079 0.00010 0.00001 0.00086 21 2S 0.00487 -0.00182 0.00002 0.00000 0.00018 22 5 H 1S -0.00002 0.00293 0.00000 0.00000 0.00326 23 2S -0.00013 0.00277 0.00000 0.00000 0.00066 16 17 18 19 20 16 2 H 1S 0.20854 17 2S 0.10261 0.12584 18 3 H 1S -0.00038 -0.00563 0.20854 19 2S -0.00563 -0.01515 0.10261 0.12584 20 4 H 1S -0.00038 -0.00563 -0.00038 -0.00563 0.20853 21 2S -0.00563 -0.01515 -0.00563 -0.01515 0.10261 22 5 H 1S -0.00038 -0.00563 -0.00038 -0.00563 -0.00038 23 2S -0.00563 -0.01515 -0.00563 -0.01515 -0.00563 21 22 23 21 2S 0.12584 22 5 H 1S -0.00563 0.20853 23 2S -0.01515 0.10261 0.12585 Gross orbital populations: 1 1 1 C 1S 1.99165 2 2S 0.67291 3 2PX 0.71402 4 2PY 0.71402 5 2PZ 0.71402 6 3S 0.68052 7 3PX 0.37061 8 3PY 0.37061 9 3PZ 0.37062 10 4XX 0.00499 11 4YY 0.00584 12 4ZZ 0.00247 13 4XY 0.00134 14 4XZ 0.00808 15 4YZ 0.00637 16 2 H 1S 0.52219 17 2S 0.32079 18 3 H 1S 0.52219 19 2S 0.32079 20 4 H 1S 0.52219 21 2S 0.32079 22 5 H 1S 0.52218 23 2S 0.32080 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093134 0.383737 0.383736 0.383735 0.383732 2 H 0.383737 0.539598 -0.026782 -0.026786 -0.026787 3 H 0.383736 -0.026782 0.539600 -0.026786 -0.026788 4 H 0.383735 -0.026786 -0.026786 0.539602 -0.026786 5 H 0.383732 -0.026787 -0.026788 -0.026786 0.539615 Mulliken atomic charges: 1 1 C -0.628074 2 H 0.157021 3 H 0.157020 4 H 0.157020 5 H 0.157013 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001084 2 H -0.000265 3 H -0.000267 4 H -0.000270 5 H -0.000282 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2519 YY= -8.2520 ZZ= -8.2521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1546 YYY= 0.6139 ZZZ= -0.2335 XYY= -0.1027 XXY= -0.2214 XXZ= 0.6156 XZZ= -0.0519 YZZ= -0.3925 YYZ= -0.3821 XYZ= 0.0673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0883 YYYY= -14.9677 ZZZZ= -15.4443 XXXY= 0.0443 XXXZ= 0.0715 YYYX= -0.0976 YYYZ= -0.1354 ZZZX= -0.0684 ZZZY= 0.3523 XXYY= -5.3800 XXZZ= -4.9034 YYZZ= -5.0241 XXYZ= -0.2170 YYXZ= -0.0030 ZZXY= 0.0534 N-N= 1.339239692456D+01 E-N=-1.198235093532D+02 KE= 4.006989035688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.16704 15.88017 2 (A)--O -0.69023 1.26555 3 (A)--O -0.38903 0.96308 4 (A)--O -0.38903 0.96308 5 (A)--O -0.38902 0.96307 6 (A)--V 0.11786 0.96943 7 (A)--V 0.17646 0.84518 8 (A)--V 0.17647 0.84517 9 (A)--V 0.17647 0.84517 10 (A)--V 0.53332 1.57588 11 (A)--V 0.53333 1.57588 12 (A)--V 0.53333 1.57587 13 (A)--V 0.89754 2.61174 14 (A)--V 0.89755 2.61179 15 (A)--V 0.89756 2.61181 16 (A)--V 0.94713 2.79580 17 (A)--V 1.09978 1.89163 18 (A)--V 1.65656 2.80000 19 (A)--V 1.65656 2.80000 20 (A)--V 2.24330 3.58092 21 (A)--V 2.24330 3.58092 22 (A)--V 2.24331 3.58093 23 (A)--V 4.17900 10.10260 Total kinetic energy from orbitals= 4.006989035688D+01 Exact polarizability: 12.357 0.000 12.357 0.000 0.000 12.357 Approx polarizability: 14.605 0.000 14.605 0.000 0.000 14.605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010500 -0.000009563 0.000014777 2 1 -0.000152795 0.000005083 -0.000005370 3 1 0.000057281 -0.000142062 -0.000002517 4 1 0.000052437 0.000072449 0.000125700 5 1 0.000053578 0.000074093 -0.000132589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152795 RMS 0.000080428 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) -0.000010( 6) 0.000015( 11) 2 H -0.000153( 2) 0.000005( 7) -0.000005( 12) 3 H 0.000057( 3) -0.000142( 8) -0.000003( 13) 4 H 0.000052( 4) 0.000072( 9) 0.000126( 14) 5 H 0.000054( 5) 0.000074( 10) -0.000133( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000152795 RMS 0.000080428 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184041812 A.U. after 7 cycles Convg = 0.8882D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38967 -0.38898 -0.38844 Alpha virt. eigenvalues -- 0.11779 0.17475 0.17660 0.17811 0.53272 Alpha virt. eigenvalues -- 0.53327 0.53398 0.89625 0.89764 0.89872 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24315 Alpha virt. eigenvalues -- 2.24331 2.24344 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093261 0.381763 0.385357 0.383930 0.383746 2 H 0.381763 0.551446 -0.026855 -0.027437 -0.027509 3 H 0.385357 -0.026855 0.529174 -0.026071 -0.026141 4 H 0.383930 -0.027437 -0.026071 0.538417 -0.026711 5 H 0.383746 -0.027509 -0.026141 -0.026711 0.539558 Mulliken atomic charges: 1 1 C -0.628057 2 H 0.148592 3 H 0.164536 4 H 0.157872 5 H 0.157057 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001050 2 H -0.007342 3 H 0.006063 4 H 0.000464 5 H -0.000234 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0594 Y= 0.0000 Z= -0.0001 Tot= 0.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2582 YY= -8.2480 ZZ= -8.2502 XY= 0.0086 XZ= -0.0239 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0061 YY= 0.0041 ZZ= 0.0019 XY= 0.0086 XZ= -0.0239 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0294 YYY= 0.6185 ZZZ= -0.2307 XYY= -0.1282 XXY= -0.2233 XXZ= 0.6121 XZZ= -0.0994 YZZ= -0.3949 YYZ= -0.3821 XYZ= 0.0772 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1172 YYYY= -14.9538 ZZZZ= -15.4376 XXXY= 0.0664 XXXZ= 0.0098 YYYX= -0.0892 YYYZ= -0.1399 ZZZX= -0.1078 ZZZY= 0.3479 XXYY= -5.3791 XXZZ= -4.9050 YYZZ= -5.0206 XXYZ= -0.2199 YYXZ= -0.0129 ZZXY= 0.0626 N-N= 1.339239692456D+01 E-N=-1.198234785290D+02 KE= 4.006988358214D+01 Exact polarizability: 12.369 -0.018 12.348 0.050 0.005 12.352 Approx polarizability: 14.620 -0.020 14.596 0.055 0.006 14.600 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007124 -0.000006591 -0.000025063 2 1 0.000045633 -0.000026710 0.000109842 3 1 0.000219964 0.000124779 -0.000267315 4 1 -0.000121693 -0.000182866 0.000048346 5 1 -0.000136779 0.000091389 0.000134190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267315 RMS 0.000128231 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184041559 A.U. after 7 cycles Convg = 0.8928D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38962 -0.38908 -0.38840 Alpha virt. eigenvalues -- 0.11779 0.17486 0.17633 0.17825 0.53267 Alpha virt. eigenvalues -- 0.53337 0.53393 0.89635 0.89744 0.89882 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24316 Alpha virt. eigenvalues -- 2.24329 2.24345 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093260 0.385536 0.381978 0.383552 0.383731 2 H 0.385536 0.527970 -0.026704 -0.026139 -0.026072 3 H 0.381978 -0.026704 0.550198 -0.027508 -0.027439 4 H 0.383552 -0.026139 -0.027508 0.540772 -0.026862 5 H 0.383731 -0.026072 -0.027439 -0.026862 0.539654 Mulliken atomic charges: 1 1 C -0.628057 2 H 0.165409 3 H 0.149476 4 H 0.156184 5 H 0.156988 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001050 2 H 0.006800 3 H -0.006603 4 H -0.000956 5 H -0.000292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0593 Y= 0.0000 Z= -0.0001 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2462 YY= -8.2560 ZZ= -8.2543 XY= -0.0086 XZ= 0.0239 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0059 YY= -0.0039 ZZ= -0.0021 XY= -0.0086 XZ= 0.0239 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2795 YYY= 0.6095 ZZZ= -0.2370 XYY= -0.0771 XXY= -0.2193 XXZ= 0.6186 XZZ= -0.0045 YZZ= -0.3900 YYZ= -0.3823 XYZ= 0.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0620 YYYY= -14.9817 ZZZZ= -15.4517 XXXY= 0.0221 XXXZ= 0.1330 YYYX= -0.1061 YYYZ= -0.1308 ZZZX= -0.0291 ZZZY= 0.3570 XXYY= -5.3812 XXZZ= -4.9026 YYZZ= -5.0276 XXYZ= -0.2140 YYXZ= 0.0068 ZZXY= 0.0442 N-N= 1.339239692456D+01 E-N=-1.198234784366D+02 KE= 4.006988361891D+01 Exact polarizability: 12.344 0.018 12.364 -0.050 -0.005 12.360 Approx polarizability: 14.592 0.020 14.614 -0.055 -0.006 14.610 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003174 -0.000006590 -0.000025097 2 1 -0.000290837 0.000075101 -0.000243275 3 1 0.000004907 -0.000044635 0.000105973 4 1 0.000149052 -0.000113617 0.000030608 5 1 0.000140051 0.000089742 0.000131791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290837 RMS 0.000127655 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184042052 A.U. after 7 cycles Convg = 0.8155D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38973 -0.38882 -0.38854 Alpha virt. eigenvalues -- 0.11779 0.17461 0.17706 0.17779 0.53283 Alpha virt. eigenvalues -- 0.53311 0.53403 0.89613 0.89798 0.89850 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24314 Alpha virt. eigenvalues -- 2.24335 2.24341 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093261 0.384053 0.384315 0.381501 0.384927 2 H 0.384053 0.537644 -0.026441 -0.027480 -0.026201 3 H 0.384315 -0.026441 0.535982 -0.027376 -0.026099 4 H 0.381501 -0.027480 -0.027376 0.552950 -0.027126 5 H 0.384927 -0.026201 -0.026099 -0.027126 0.532018 Mulliken atomic charges: 1 1 C -0.628057 2 H 0.158424 3 H 0.159620 4 H 0.147531 5 H 0.162482 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001050 2 H 0.000932 3 H 0.001933 4 H -0.008241 5 H 0.004326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0595 Z= 0.0001 Tot= 0.0595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2433 YY= -8.2762 ZZ= -8.2370 XY= 0.0040 XZ= -0.0026 YZ= 0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0088 YY= -0.0240 ZZ= 0.0152 XY= 0.0040 XZ= -0.0026 YZ= 0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1526 YYY= 0.4828 ZZZ= -0.2495 XYY= -0.0981 XXY= -0.2470 XXZ= 0.6257 XZZ= -0.0544 YZZ= -0.4345 YYZ= -0.3757 XYZ= 0.0674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0582 YYYY= -15.0790 ZZZZ= -15.3912 XXXY= 0.0496 XXXZ= 0.0669 YYYX= -0.0873 YYYZ= -0.0970 ZZZX= -0.0730 ZZZY= 0.3808 XXYY= -5.3843 XXZZ= -4.8895 YYZZ= -5.0209 XXYZ= -0.2150 YYXZ= -0.0060 ZZXY= 0.0563 N-N= 1.339239692456D+01 E-N=-1.198234785711D+02 KE= 4.006988356946D+01 Exact polarizability: 12.338 -0.008 12.406 0.005 -0.031 12.324 Approx polarizability: 14.585 -0.009 14.661 0.006 -0.034 14.570 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002189 -0.000018120 -0.000013674 2 1 -0.000184204 -0.000105238 -0.000099079 3 1 0.000205302 -0.000069688 -0.000147839 4 1 -0.000020866 0.000115309 -0.000062643 5 1 0.000001957 0.000077737 0.000323235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323235 RMS 0.000129715 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184041318 A.U. after 7 cycles Convg = 0.8337D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38951 -0.38925 -0.38834 Alpha virt. eigenvalues -- 0.11780 0.17514 0.17588 0.17842 0.53261 Alpha virt. eigenvalues -- 0.53354 0.53381 0.89657 0.89712 0.89892 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24319 Alpha virt. eigenvalues -- 2.24325 2.24346 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093259 0.383427 0.383152 0.385747 0.382472 2 H 0.383427 0.541541 -0.027126 -0.026096 -0.027379 3 H 0.383152 -0.027126 0.543222 -0.026197 -0.027483 4 H 0.385747 -0.026096 -0.026197 0.526536 -0.026442 5 H 0.382472 -0.027379 -0.027483 -0.026442 0.547295 Mulliken atomic charges: 1 1 C -0.628056 2 H 0.155633 3 H 0.154433 4 H 0.166452 5 H 0.151538 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001050 2 H -0.001415 3 H -0.002429 4 H 0.007672 5 H -0.004878 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0592 Z= 0.0001 Tot= 0.0592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2605 YY= -8.2285 ZZ= -8.2675 XY= -0.0040 XZ= 0.0026 YZ= -0.0148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0084 YY= 0.0237 ZZ= -0.0153 XY= -0.0040 XZ= 0.0026 YZ= -0.0148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1567 YYY= 0.7440 ZZZ= -0.2171 XYY= -0.1071 XXY= -0.1959 XXZ= 0.6057 XZZ= -0.0495 YZZ= -0.3506 YYZ= -0.3882 XYZ= 0.0671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1184 YYYY= -14.8595 ZZZZ= -15.4980 XXXY= 0.0390 XXXZ= 0.0760 YYYX= -0.1078 YYYZ= -0.1735 ZZZX= -0.0638 ZZZY= 0.3238 XXYY= -5.3760 XXZZ= -4.9173 YYZZ= -5.0277 XXYZ= -0.2191 YYXZ= -0.0001 ZZXY= 0.0505 N-N= 1.339239692456D+01 E-N=-1.198234783953D+02 KE= 4.006988363201D+01 Exact polarizability: 12.374 0.008 12.307 -0.005 0.031 12.387 Approx polarizability: 14.625 0.009 14.550 -0.006 0.035 14.640 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002234 -0.000014142 -0.000013700 2 1 -0.000082399 0.000154801 -0.000040460 3 1 0.000035886 0.000148848 -0.000019305 4 1 0.000048391 -0.000384325 0.000136248 5 1 0.000000355 0.000094818 -0.000062783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384325 RMS 0.000126001 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184041690 A.U. after 7 cycles Convg = 0.8265D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38962 -0.38910 -0.38838 Alpha virt. eigenvalues -- 0.11780 0.17488 0.17630 0.17827 0.53266 Alpha virt. eigenvalues -- 0.53340 0.53391 0.89639 0.89738 0.89883 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24316 Alpha virt. eigenvalues -- 2.24329 2.24345 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093261 0.382626 0.382417 0.384278 0.385476 2 H 0.382626 0.546387 -0.027695 -0.026993 -0.026503 3 H 0.382417 -0.027695 0.547623 -0.027068 -0.026578 4 H 0.384278 -0.026993 -0.027068 0.536220 -0.025886 5 H 0.385476 -0.026503 -0.026578 -0.025886 0.528363 Mulliken atomic charges: 1 1 C -0.628057 2 H 0.152179 3 H 0.151301 4 H 0.159449 5 H 0.165128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001049 2 H -0.004322 3 H -0.005065 4 H 0.001790 5 H 0.006549 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0593 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2759 YY= -8.2373 ZZ= -8.2433 XY= -0.0026 XZ= 0.0020 YZ= 0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0238 YY= 0.0149 ZZ= 0.0089 XY= -0.0026 XZ= 0.0020 YZ= 0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1513 YYY= 0.6203 ZZZ= -0.3420 XYY= -0.1025 XXY= -0.2114 XXZ= 0.5681 XZZ= -0.0488 YZZ= -0.4086 YYZ= -0.4239 XYZ= 0.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.1725 YYYY= -14.9161 ZZZZ= -15.4034 XXXY= 0.0397 XXXZ= 0.0734 YYYX= -0.1022 YYYZ= -0.1155 ZZZX= -0.0632 ZZZY= 0.3914 XXYY= -5.3854 XXZZ= -4.9255 YYZZ= -5.0022 XXYZ= -0.2058 YYXZ= -0.0008 ZZXY= 0.0504 N-N= 1.339239692456D+01 E-N=-1.198234788297D+02 KE= 4.006988350161D+01 Exact polarizability: 12.406 0.005 12.325 -0.004 -0.032 12.337 Approx polarizability: 14.661 0.006 14.571 -0.005 -0.035 14.584 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002791 -0.000004638 -0.000017301 2 1 0.000043944 -0.000005232 -0.000101133 3 1 -0.000066578 -0.000024350 -0.000073951 4 1 0.000022954 -0.000247860 -0.000077640 5 1 0.000002472 0.000282080 0.000270026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282080 RMS 0.000127407 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. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.3923969246 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 23 NBsUse= 23 1.00D-06 NBFU= 23 The nuclear repulsion energy is now 13.3923969246 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 533679. SCF Done: E(RB+HF-LYP) = -40.5184041669 A.U. after 7 cycles Convg = 0.8233D-09 -V/T = 2.0112 S**2 = 0.0000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 468395. 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. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 12.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.16705 -0.69024 -0.38968 -0.38896 -0.38846 Alpha virt. eigenvalues -- 0.11779 0.17470 0.17670 0.17805 0.53273 Alpha virt. eigenvalues -- 0.53325 0.53399 0.89622 0.89767 0.89872 Alpha virt. eigenvalues -- 0.94715 1.09979 1.65656 1.65656 2.24315 Alpha virt. eigenvalues -- 2.24332 2.24343 4.17900 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.093260 0.384798 0.384981 0.383191 0.381827 2 H 0.384798 0.532870 -0.025883 -0.026578 -0.027069 3 H 0.384981 -0.025883 0.531668 -0.026504 -0.026993 4 H 0.383191 -0.026578 -0.026504 0.542986 -0.027698 5 H 0.381827 -0.027069 -0.026993 -0.027698 0.551071 Mulliken atomic charges: 1 1 C -0.628056 2 H 0.161861 3 H 0.162730 4 H 0.154603 5 H 0.148862 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.001051 2 H 0.003821 3 H 0.004546 4 H -0.002286 5 H -0.007132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.4861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0594 Tot= 0.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2281 YY= -8.2669 ZZ= -8.2614 XY= 0.0026 XZ= -0.0020 YZ= -0.0153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0240 YY= -0.0148 ZZ= -0.0093 XY= 0.0026 XZ= -0.0020 YZ= -0.0153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1579 YYY= 0.6079 ZZZ= -0.1247 XYY= -0.1028 XXY= -0.2313 XXZ= 0.6630 XZZ= -0.0550 YZZ= -0.3761 YYZ= -0.3401 XYZ= 0.0697 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0051 YYYY= -15.0200 ZZZZ= -15.4869 XXXY= 0.0488 XXXZ= 0.0696 YYYX= -0.0931 YYYZ= -0.1557 ZZZX= -0.0736 ZZZY= 0.3128 XXYY= -5.3748 XXZZ= -4.8818 YYZZ= -5.0464 XXYZ= -0.2283 YYXZ= -0.0053 ZZXY= 0.0563 N-N= 1.339239692456D+01 E-N=-1.198234781381D+02 KE= 4.006988370025D+01 Exact polarizability: 12.306 -0.005 12.387 0.004 0.032 12.375 Approx polarizability: 14.550 -0.006 14.640 0.005 0.036 14.626 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002791 -0.000004635 -0.000013463 2 1 -0.000309182 0.000053369 -0.000027558 3 1 0.000306710 0.000104216 -0.000080331 4 1 0.000005228 -0.000048989 0.000148342 5 1 0.000000034 -0.000103961 -0.000026991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309182 RMS 0.000128262 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 7.6255094049D-05 Isotropic polarizability= 12.36 Bohr**3. 1 2 3 1 0.123560D+02 2 -0.115016D-05 0.123560D+02 3 -0.246141D-04 0.139432D-03 0.123556D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.5631631605D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 9 D= 8.1177462921D-05 Max difference in off-diagonal hyperpolarizabilities= 8.6434159201D-05 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 0.661871D+01 K= 2 block: 1 2 1 -0.948041D+01 2 -0.439591D+01 0.262901D+02 K= 3 block: 1 2 3 1 0.263622D+02 2 0.287995D+01 -0.163635D+02 3 -0.222353D+01 -0.168101D+02 -0.100006D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0005 -0.0004 0.0016 14.3987 31.2147 40.1303 Low frequencies --- 1373.2949 1373.4012 1373.4871 Diagonal vibrational polarizability: 0.2906476 0.2906513 0.2907509 Diagonal vibrational hyperpolarizability: -1.0902224 -4.3309184 1.6476585 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 -- 1373.2949 1373.4012 1373.4871 Red. masses -- 1.1788 1.1788 1.1787 Frc consts -- 1.3098 1.3100 1.3101 IR Inten -- 15.3828 15.3779 15.3789 Raman Activ -- 2.7396 2.7410 2.7414 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 0.05 0.11 0.12 0.00 0.00 -0.01 0.11 -0.05 2 1 0.24 -0.27 -0.42 -0.10 -0.11 0.31 -0.19 -0.52 0.11 3 1 -0.24 -0.31 -0.38 -0.18 0.12 -0.31 0.26 -0.48 0.06 4 1 -0.01 -0.14 -0.58 -0.60 -0.05 0.02 -0.03 0.11 0.06 5 1 0.00 0.15 0.01 -0.60 -0.02 0.02 0.03 -0.48 0.35 4 5 6 A A A Frequencies -- 1593.0340 1593.0642 3051.8345 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.5069 1.5070 5.5304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 32.1963 32.1969 117.1950 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.25 -0.22 0.37 -0.05 0.45 0.22 0.43 -0.07 0.25 3 1 0.31 -0.07 0.38 0.06 -0.48 -0.14 -0.38 -0.13 0.29 4 1 -0.07 -0.13 -0.48 0.49 0.02 -0.08 -0.04 0.48 -0.12 5 1 0.01 0.41 -0.28 -0.50 0.01 0.00 0.00 -0.28 -0.42 7 8 9 A A A Frequencies -- 3161.1920 3161.4832 3161.5546 Red. masses -- 1.1018 1.1019 1.1019 Frc consts -- 6.4874 6.4887 6.4890 IR Inten -- 26.4633 26.4609 26.4645 Raman Activ -- 54.3547 54.3477 54.3475 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 0.04 0.08 -0.07 -0.05 0.02 -0.06 0.06 -0.03 2 1 -0.26 0.05 -0.14 0.33 -0.07 0.20 0.61 -0.09 0.35 3 1 0.30 0.11 -0.21 0.59 0.20 -0.45 0.06 0.04 -0.06 4 1 0.01 -0.16 0.06 -0.06 0.47 -0.12 0.05 -0.67 0.17 5 1 0.00 -0.48 -0.71 -0.01 0.05 0.09 -0.01 -0.03 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.47576 11.47592 11.47616 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.54755 7.54744 7.54729 Rotational constants (GHZ): 157.26551 157.26329 157.26009 Zero-point vibrational energy 118683.6 (Joules/Mol) 28.36606 (Kcal/Mol) Vibrational temperatures: 1975.86 1976.02 1976.14 2292.02 2292.06 (Kelvin) 4390.90 4548.24 4548.66 4548.77 Zero-point correction= 0.045204 (Hartree/Particle) Thermal correction to Energy= 0.048068 Thermal correction to Enthalpy= 0.049012 Thermal correction to Gibbs Free Energy= 0.025534 Sum of electronic and zero-point Energies= -40.473178 Sum of electronic and thermal Energies= -40.470314 Sum of electronic and thermal Enthalpies= -40.469370 Sum of electronic and thermal Free Energies= -40.492848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.163 6.417 49.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 15.077 Vibrational 28.386 0.456 0.076 Q Log10(Q) Ln(Q) Total Bot 0.179937D-11 -11.744879 -27.043583 Total V=0 0.111574D+10 9.047562 20.832780 Vib (Bot) 0.162063D-20 -20.790316 -47.871472 Vib (V=0) 0.100490D+01 0.002124 0.004891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.440077D+03 2.643529 6.086951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010500 -0.000009563 0.000014777 2 1 -0.000152795 0.000005083 -0.000005370 3 1 0.000057281 -0.000142062 -0.000002517 4 1 0.000052437 0.000072449 0.000125700 5 1 0.000053578 0.000074093 -0.000132589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152795 RMS 0.000080428 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000011( 1) -0.000010( 6) 0.000015( 11) 2 H -0.000153( 2) 0.000005( 7) -0.000005( 12) 3 H 0.000057( 3) -0.000142( 8) -0.000003( 13) 4 H 0.000052( 4) 0.000072( 9) 0.000126( 14) 5 H 0.000054( 5) 0.000074( 10) -0.000133( 15) ------------------------------------------------------------------------ Internal Forces: Max 0.000152795 RMS 0.000080428 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.55845 Y1 -0.00001 0.55843 Z1 0.00005 0.00007 0.55840 X2 -0.32237 -0.00002 0.00002 0.34841 Y2 -0.00003 -0.04826 -0.00001 0.00004 0.04677 Z2 0.00000 -0.00002 -0.04823 -0.00002 0.00001 X3 -0.07873 0.08617 -0.00002 -0.00868 0.03268 Y3 0.08616 -0.29187 0.00002 -0.00066 0.00265 Z3 -0.00002 0.00000 -0.04823 0.00000 -0.00001 X4 -0.07872 -0.04310 -0.07461 -0.00868 -0.01634 Y4 -0.04310 -0.10921 -0.10553 0.00033 -0.00058 Z4 -0.07460 -0.10553 -0.23095 0.00056 0.00187 X5 -0.07863 -0.04304 0.07455 -0.00869 -0.01634 Y5 -0.04303 -0.10910 0.10546 0.00032 -0.00058 Z5 0.07457 0.10547 -0.23098 -0.00056 -0.00186 Z2 X3 Y3 Z3 X4 Z2 0.04675 X3 -0.00001 0.08030 Y3 0.00000 -0.09482 0.31485 Z3 -0.00166 0.00002 -0.00002 0.04676 X4 -0.02830 0.00355 0.00466 0.01120 0.08029 Y4 0.00186 -0.01202 -0.01282 -0.02606 0.04742 Z4 0.00157 0.00157 0.00115 0.00157 0.08210 X5 0.02833 0.00355 0.00466 -0.01120 0.00355 Y5 -0.00185 -0.01201 -0.01282 0.02608 0.00736 Z5 0.00157 -0.00156 -0.00115 0.00157 0.00962 Y4 Z4 X5 Y5 Z5 Y4 0.11385 Z4 0.11612 0.24781 X5 0.00736 -0.00962 0.08021 Y5 0.00876 -0.01362 0.04736 0.11374 Z5 0.01360 -0.02000 -0.08206 -0.11607 0.24785 Eigenvalues --- 0.09679 0.09679 0.11688 0.11689 0.11691 Eigenvalues --- 0.35522 0.73031 0.73047 0.73052 Angle between quadratic step and forces= 5.46 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000005 0.000008 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 Y1 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 Z1 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 X2 2.06641 -0.00015 0.00000 -0.00045 -0.00045 2.06596 Y2 0.00022 0.00001 0.00000 0.00005 0.00005 0.00027 Z2 -0.00016 -0.00001 0.00000 -0.00004 -0.00003 -0.00019 X3 -0.68910 0.00006 0.00000 0.00021 0.00020 -0.68890 Y3 1.94813 -0.00014 0.00000 -0.00039 -0.00040 1.94773 Z3 -0.00020 0.00000 0.00000 -0.00002 -0.00002 -0.00021 X4 -0.68884 0.00005 0.00000 0.00017 0.00016 -0.68869 Y4 -0.97446 0.00007 0.00000 0.00020 0.00020 -0.97426 Z4 -1.68700 0.00013 0.00000 0.00036 0.00036 -1.68664 X5 -0.68853 0.00005 0.00000 0.00013 0.00012 -0.68840 Y5 -0.97395 0.00007 0.00000 0.00018 0.00017 -0.97377 Z5 1.68743 -0.00013 0.00000 -0.00036 -0.00035 1.68708 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.366284D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H4|PCUSER|09-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Methane (CH4)||0,1|C,0.0000052615,0 .000004688,-0.0000064132|H,1.0934994199,0.0001186811,-0.000084399|H,-0 .3646580896,1.0309046497,-0.0001040313|H,-0.3645207009,-0.5156609426,- 0.8927243977|H,-0.3643521986,-0.5153905163,0.8929513068||Version=x86-W in32-G03RevB.04|State=1-A|HF=-40.5183821|RMSD=7.709e-009|RMSF=8.043e-0 05|Dipole=-0.0000049,-0.0000025,0.0000057|DipoleDeriv=0.0010873,-0.000 0164,0.0000173,-0.0000041,0.0010724,0.000029,0.000012,-0.0000004,0.001 0914,-0.1473332,-0.0000225,0.0000167,-0.0000275,0.0732655,-0.0000006,0 .0000176,0.000003,0.0732734,0.0487375,0.069357,-0.0000029,0.0693502,-0 .122795,0.0000151,-0.0000147,0.0000155,0.0732568,0.0487511,-0.0346707, -0.0600444,-0.0346816,0.0242107,-0.0849382,-0.0600436,-0.0849192,-0.07 37711,0.0487573,-0.0346475,0.0600134,-0.0346369,0.0242465,0.0848947,0. 0600288,0.084901,-0.0738504|Polar=12.3558626,-0.0001918,12.355707,0.00 00094,-0.0000018,12.3560076|PolarDeriv=-4.9603577,-0.0010424,2.4808083 ,0.0005882,0.000348,2.4799357,-0.0013058,2.4811432,-3.5064159,0.000376 7,0.001034,3.5081425,0.0009237,0.0003993,0.0014119,2.4801549,3.5082614 ,-0.0026319,8.5127782,0.0006626,0.08268,-0.0004647,-0.0000187,0.082729 ,0.0004097,2.2868991,0.6103352,-0.0000974,-0.0004326,-0.6098612,-0.000 265,-0.0000952,-0.0002709,2.2871117,-0.6096174,-0.0000937,-1.1849562,2 .7411438,-1.1065893,-0.0004087,-0.0000435,-0.602519,0.6630306,-1.84165 54,7.6438767,0.0000256,-0.0005846,-0.1254625,-0.0001965,-0.0000317,-0. 0004044,-1.3376471,1.9528076,-0.0001798,-1.1841101,-1.3707385,-0.72864 54,-2.3735421,-0.2182346,-0.980117,-0.3312466,-1.4634995,-2.3746728,-0 .2182395,-2.528032,-1.3865045,-0.5739519,-0.2181978,-0.7283637,-1.7150 087,-2.4260671,-5.782506,-1.1833542,-1.3700256,-0.7282536,2.3738273,0. 2179488,-0.9800287,-0.3308879,-1.4628875,-2.3731231,0.2179345,2.528015 2,-1.3863143,0.5734897,0.2179254,0.7276271,-1.7146108,-2.4253846,5.785 4114|HyperPolar=33.2094147,0.0083034,-16.6086287,23.4760751,-0.0056013 ,-0.0023316,-0.0085943,-16.60228,-23.4853537,0.0153045|PG=C01 [X(C1H4) ]|NImag=0||0.55844996,-0.00000998,0.55843058,0.00005401,0.00006827,0.5 5839738,-0.32236606,-0.00002449,0.00001841,0.34841281,-0.00002589,-0.0 4825515,-0.00001013,0.00003653,0.04677080,-0.00000088,-0.00001950,-0.0 4822748,-0.00002117,0.00001367,0.04674903,-0.07873334,0.08617385,-0.00 001800,-0.00867733,0.03267561,-0.00000580,0.08030076,0.08616032,-0.291 86613,0.00001553,-0.00065504,0.00265234,-0.00000270,-0.09481688,0.3148 4960,-0.00001679,0.00000477,-0.04823466,0.00000133,-0.00000824,-0.0016 5901,0.00001963,-0.00001755,0.04675638,-0.07871781,-0.04309907,-0.0746 0560,-0.00867981,-0.01634479,-0.02830275,0.00355497,0.00465639,0.01119 566,0.08029020,-0.04309662,-0.10920836,-0.10552922,0.00032585,-0.00058 456,0.00185952,-0.01201885,-0.01281711,-0.02605874,0.04742490,0.113846 10,-0.07460403,-0.10552788,-0.23095317,0.00056469,0.00186556,0.0015712 5,0.00156856,0.00115404,0.00157224,0.08209518,0.11612387,0.24780964,-0 .07863274,-0.04304031,0.07455117,-0.00868961,-0.01634145,0.02833060,0. 00355494,0.00465522,-0.01119983,0.00355245,0.00736472,-0.00962440,0.08 021496,-0.04302783,-0.10910095,0.10545555,0.00031716,-0.00058343,-0.00 185099,-0.01201372,-0.01281870,0.02607977,0.00736256,0.00876393,-0.013 61560,0.04736183,0.11373915,0.07456768,0.10547434,-0.23098207,-0.00056 325,-0.00186086,0.00156621,-0.00156439,-0.00114931,0.00156505,0.009617 51,0.01360457,-0.01999995,-0.08205755,-0.11606873,0.24785076||0.000010 50,0.00000956,-0.00001478,0.00015279,-0.00000508,0.00000537,-0.0000572 8,0.00014206,0.00000252,-0.00005244,-0.00007245,-0.00012570,-0.0000535 8,-0.00007409,0.00013259|||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 10:02:14 2010.