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= 1120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 10-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------ Methanol(Methyl alcohol) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20119 0.29866 -0.55614 H 1.29296 0.32644 -0.60755 H -0.16903 1.33511 -0.5982 H -0.1688 -0.23885 -1.44341 O -0.13289 -0.35363 0.65846 H -1.09916 -0.38558 0.71834 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 0.201185 0.298660 -0.556141 2 1 0 1.292963 0.326445 -0.607555 3 1 0 -0.169030 1.335106 -0.598199 4 1 0 -0.168800 -0.238846 -1.443410 5 8 0 -0.132885 -0.353635 0.658458 6 1 0 -1.099162 -0.385585 0.718344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093341 0.000000 3 H 1.101385 1.776207 0.000000 4 H 1.101385 1.776221 1.786535 0.000000 5 O 1.418570 2.024436 2.105312 2.105307 0.000000 6 H 1.945098 2.826174 2.357797 2.358026 0.968658 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 0.662257 -0.019510 0.000002 2 1 0 1.079404 0.991125 -0.000353 3 1 0 1.037075 -0.543838 -0.893105 4 1 0 1.037126 -0.543256 0.893430 5 8 0 -0.749191 0.122459 0.000003 6 1 0 -1.133625 -0.766646 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 127.1915964 24.7783761 23.8919895 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 1.251485252509 -0.036868476823 0.000004219271 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 1.251485252509 -0.036868476823 0.000004219271 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 1.251485252509 -0.036868476823 0.000004219271 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.251485252509 -0.036868476823 0.000004219271 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 2.039778871520 1.872954529109 -0.000667786484 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 2.039778871520 1.872954529109 -0.000667786484 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 1.959788118651 -1.027705725819 -1.687724159359 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 1.959788118651 -1.027705725819 -1.687724159359 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 1.959884058921 -1.026604916082 1.688337619641 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 1.959884058921 -1.026604916082 1.688337619641 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 11 S 6 bf 22 - 22 -1.415765270036 0.231414729305 0.000004881537 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O5 Shell 12 SP 3 bf 23 - 26 -1.415765270036 0.231414729305 0.000004881537 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O5 Shell 13 SP 1 bf 27 - 30 -1.415765270036 0.231414729305 0.000004881537 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 14 D 1 bf 31 - 36 -1.415765270036 0.231414729305 0.000004881537 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 -2.142240403853 -1.448750860708 -0.000010041716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 -2.142240403853 -1.448750860708 -0.000010041716 0.1612777588D+00 0.1000000000D+01 There are 38 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) 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) 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= 804133. 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) = -115.714405070 A.U. after 11 cycles Convg = 0.3669D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705653. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 15.70 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14016 -10.22471 -1.01055 -0.67824 -0.50234 Alpha occ. eigenvalues -- -0.43400 -0.41917 -0.33030 -0.26456 Alpha virt. eigenvalues -- 0.07525 0.13074 0.16669 0.17514 0.20593 Alpha virt. eigenvalues -- 0.53424 0.56726 0.57747 0.78635 0.84870 Alpha virt. eigenvalues -- 0.86913 0.90166 0.95380 0.97727 1.02227 Alpha virt. eigenvalues -- 1.11443 1.46268 1.50279 1.58504 1.74370 Alpha virt. eigenvalues -- 2.03914 2.11397 2.12799 2.34970 2.40353 Alpha virt. eigenvalues -- 2.44599 2.79228 3.69730 4.21351 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14016 -10.22471 -1.01055 -0.67824 -0.50234 1 1 C 1S 0.00001 0.99290 -0.07427 -0.17993 0.02621 2 2S 0.00026 0.04897 0.13890 0.36130 -0.04896 3 2PX -0.00036 -0.00057 -0.10320 0.06898 -0.23049 4 2PY 0.00010 0.00003 0.00477 0.01650 0.21614 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.00170 -0.01359 0.06189 0.33077 -0.06667 7 3PX 0.00087 -0.00045 -0.00240 0.03746 -0.08051 8 3PY -0.00050 -0.00007 -0.00668 -0.00481 0.09846 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00027 -0.00893 0.02026 -0.01157 0.02022 11 4YY -0.00001 -0.00915 -0.00720 0.00414 -0.00298 12 4ZZ 0.00003 -0.00917 -0.00801 0.00198 -0.01725 13 4XY -0.00003 -0.00002 -0.00099 -0.00191 -0.00868 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 H 1S 0.00013 -0.00013 0.02524 0.14206 0.02880 17 2S 0.00021 0.00268 0.00657 0.04311 0.01452 18 3 H 1S 0.00004 -0.00014 0.02418 0.13172 -0.11842 19 2S -0.00004 0.00260 0.00062 0.03547 -0.07209 20 4 H 1S 0.00004 -0.00014 0.02418 0.13172 -0.11836 21 2S -0.00004 0.00260 0.00061 0.03546 -0.07205 22 5 O 1S 0.99281 -0.00010 -0.20254 0.05964 -0.04051 23 2S 0.02606 -0.00015 0.45173 -0.13706 0.09319 24 2PX 0.00045 -0.00014 0.06061 0.18476 0.28136 25 2PY -0.00096 -0.00002 -0.10030 0.09724 0.32077 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S 0.01111 0.00178 0.42614 -0.17226 0.14497 28 3PX 0.00035 0.00010 0.02762 0.08920 0.13172 29 3PY 0.00011 0.00016 -0.04807 0.04651 0.16976 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00797 -0.00079 0.00960 0.01578 0.01111 32 4YY -0.00792 -0.00007 0.01524 -0.01414 -0.02788 33 4ZZ -0.00788 -0.00002 -0.01018 0.00155 0.00184 34 4XY 0.00002 0.00006 0.00460 -0.01162 -0.00414 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00040 0.00000 0.13069 -0.11911 -0.20764 38 2S -0.00107 0.00039 0.00102 -0.03600 -0.13020 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--V EIGENVALUES -- -0.43400 -0.41917 -0.33030 -0.26456 0.07525 1 1 C 1S 0.00000 -0.00534 0.01386 0.00000 0.03310 2 2S 0.00001 0.01133 -0.03426 0.00000 -0.03455 3 2PX 0.00000 -0.27357 0.11960 0.00000 -0.19761 4 2PY -0.00001 -0.30966 -0.27029 0.00001 0.05158 5 2PZ 0.42436 0.00000 0.00000 -0.17764 0.00004 6 3S 0.00001 0.01539 -0.03058 0.00000 -0.62935 7 3PX 0.00000 -0.11587 0.03805 0.00000 -0.56688 8 3PY -0.00001 -0.16386 -0.08706 0.00000 0.07745 9 3PZ 0.18416 0.00000 0.00000 -0.02929 0.00013 10 4XX 0.00000 0.01701 -0.00791 0.00000 -0.00913 11 4YY -0.00002 -0.02236 -0.00572 0.00001 0.01689 12 4ZZ 0.00001 0.00125 0.01626 -0.00001 0.00907 13 4XY 0.00000 -0.01107 -0.02606 0.00000 -0.00370 14 4XZ 0.00524 0.00000 0.00000 -0.03294 0.00000 15 4YZ -0.01834 0.00002 0.00001 0.01398 0.00000 16 2 H 1S -0.00008 -0.23642 -0.17453 0.00006 0.00701 17 2S -0.00006 -0.17701 -0.17621 0.00008 0.30546 18 3 H 1S -0.20262 0.03730 0.11318 0.14735 0.00876 19 2S -0.16364 0.02243 0.13352 0.19235 0.46160 20 4 H 1S 0.20270 0.03719 0.11307 -0.14741 0.00874 21 2S 0.16370 0.02234 0.13339 -0.19243 0.46131 22 5 O 1S 0.00000 0.03032 -0.06728 0.00000 0.09013 23 2S 0.00000 -0.05696 0.13138 0.00000 -0.11183 24 2PX 0.00000 0.34139 -0.20350 0.00000 0.01530 25 2PY 0.00000 -0.12354 0.42038 0.00000 0.25631 26 2PZ 0.25417 0.00000 0.00001 0.59612 -0.00001 27 3S 0.00000 -0.13618 0.32873 -0.00001 -1.12367 28 3PX 0.00000 0.19866 -0.14762 0.00000 0.00842 29 3PY 0.00000 -0.07837 0.28477 0.00000 0.45771 30 3PZ 0.16055 0.00000 0.00000 0.46407 -0.00002 31 4XX 0.00000 0.00774 -0.00787 0.00000 0.03673 32 4YY 0.00000 0.00495 -0.03350 0.00000 0.02315 33 4ZZ 0.00000 0.00078 0.00017 0.00000 0.04877 34 4XY 0.00000 -0.02715 0.00923 0.00000 0.00349 35 4XZ 0.01314 0.00000 0.00000 0.00682 0.00000 36 4YZ -0.01289 0.00000 0.00000 -0.02479 0.00000 37 6 H 1S 0.00000 -0.04622 -0.15148 0.00000 0.11866 38 2S 0.00000 -0.04818 -0.12132 0.00000 1.22356 11 12 13 14 15 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.13074 0.16669 0.17514 0.20593 0.53424 1 1 C 1S -0.15445 -0.01339 -0.00001 0.06002 -0.03352 2 2S 0.21062 0.01143 0.00002 -0.08837 0.36684 3 2PX 0.07164 -0.12849 -0.00001 0.29848 -0.92240 4 2PY -0.01358 -0.40595 0.00016 -0.13396 0.21510 5 2PZ 0.00003 -0.00016 -0.46126 -0.00008 -0.00003 6 3S 2.39763 0.09984 0.00019 -0.72765 -0.45216 7 3PX 0.18180 -0.49264 -0.00007 1.27839 1.40672 8 3PY -0.01582 -1.22317 0.00052 -0.60195 -0.45087 9 3PZ 0.00007 -0.00043 -1.31797 -0.00017 0.00009 10 4XX -0.01707 -0.01178 0.00000 0.02731 -0.05421 11 4YY -0.00224 0.01931 -0.00002 -0.00880 0.03982 12 4ZZ -0.00848 -0.00788 0.00002 -0.02646 -0.00475 13 4XY -0.00157 0.00925 0.00000 -0.00869 0.02596 14 4XZ 0.00000 0.00000 -0.00039 0.00000 0.00000 15 4YZ 0.00000 -0.00002 -0.01489 -0.00001 -0.00002 16 2 H 1S -0.02491 0.11534 -0.00007 -0.01791 0.03601 17 2S -1.05433 1.75632 -0.00131 0.50950 -0.00430 18 3 H 1S -0.02896 -0.04227 -0.07231 -0.06171 -0.15701 19 2S -1.09814 -0.71610 -1.51831 -0.43831 -0.11381 20 4 H 1S -0.02897 -0.04217 0.07239 -0.06168 -0.15699 21 2S -1.09829 -0.71414 1.51942 -0.43752 -0.11380 22 5 O 1S 0.05066 0.01041 0.00002 -0.04771 0.00620 23 2S -0.04070 -0.01866 -0.00002 0.05699 -0.16193 24 2PX -0.08310 -0.14514 0.00000 0.37833 -0.28947 25 2PY 0.13009 0.03208 0.00001 0.14490 0.08280 26 2PZ -0.00001 0.00003 0.10524 0.00002 -0.00001 27 3S -0.70949 -0.14882 -0.00023 0.67263 0.80663 28 3PX -0.20306 -0.24623 -0.00005 0.84583 0.22066 29 3PY 0.22110 0.11503 -0.00001 0.28085 0.00368 30 3PZ -0.00002 0.00009 0.23835 0.00004 -0.00001 31 4XX 0.03592 -0.00421 0.00001 -0.00475 0.11420 32 4YY 0.01781 0.00571 0.00000 -0.02303 -0.08956 33 4ZZ 0.02872 -0.00013 0.00002 -0.02441 -0.08376 34 4XY 0.00467 -0.01039 0.00001 -0.01287 -0.01014 35 4XZ 0.00000 -0.00001 -0.01118 0.00000 0.00000 36 4YZ 0.00000 -0.00001 -0.01336 -0.00001 0.00000 37 6 H 1S 0.06029 -0.04599 0.00001 0.06069 -0.09702 38 2S 0.51477 -0.28780 0.00019 0.86620 0.23780 16 17 18 19 20 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56726 0.57747 0.78635 0.84870 0.86913 1 1 C 1S -0.00970 0.00000 0.00401 0.00001 -0.01712 2 2S 0.09769 -0.00002 0.01378 0.00003 0.00673 3 2PX -0.31326 0.00001 -0.07084 -0.00002 0.03503 4 2PY -0.72000 -0.00007 0.47203 -0.00027 0.63937 5 2PZ 0.00008 -0.73664 -0.00006 -0.83042 -0.00027 6 3S -0.04407 0.00000 -0.21303 -0.00015 0.28059 7 3PX 0.48133 -0.00001 0.01048 0.00002 -0.03298 8 3PY 1.63972 0.00017 -0.95682 0.00046 -1.13849 9 3PZ 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0.02834 0.05129 0.02831 30 3PZ 0.00003 0.00005 0.07170 0.12598 -0.07173 31 4XX 0.00470 0.00184 0.00079 -0.00223 0.00079 32 4YY 0.00450 0.00822 -0.00360 -0.00569 -0.00360 33 4ZZ -0.00040 -0.00028 -0.00043 -0.00009 -0.00042 34 4XY 0.00631 0.00530 -0.00180 0.00102 -0.00179 35 4XZ 0.00000 0.00000 -0.00331 -0.00168 0.00332 36 4YZ 0.00000 0.00000 -0.00208 -0.00532 0.00208 37 6 H 1S 0.03553 0.05517 -0.01362 -0.02087 -0.01360 38 2S 0.04745 0.05294 -0.00965 -0.01833 -0.00963 21 22 23 24 25 21 2S 0.17714 22 5 O 1S -0.00685 2.07468 23 2S 0.00991 -0.17627 0.50543 24 2PX -0.06640 0.02366 -0.03578 0.54986 25 2PY 0.06718 -0.03971 0.06700 -0.05117 0.62878 26 2PZ -0.14620 0.00000 0.00000 0.00000 0.00000 27 3S 0.04904 -0.23534 0.56171 -0.15718 0.28403 28 3PX -0.04312 0.02138 -0.03635 0.30615 -0.07689 29 3PY 0.05125 -0.03159 0.05922 -0.06252 0.38638 30 3PZ -0.12604 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00223 -0.01720 0.00305 0.02173 -0.00024 32 4YY -0.00568 -0.01653 0.00267 -0.00206 -0.05306 33 4ZZ -0.00009 -0.01145 -0.00973 0.00083 0.00349 34 4XY 0.00103 -0.00575 0.01209 -0.02836 0.00863 35 4XZ 0.00168 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00532 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.02085 -0.03196 0.07751 -0.11492 -0.29853 38 2S -0.01831 0.01711 -0.03992 -0.06997 -0.18083 26 27 28 29 30 26 2PZ 0.83991 27 3S 0.00000 0.71804 28 3PX 0.00000 -0.12015 0.17465 29 3PY 0.00000 0.20080 -0.06485 0.24106 30 3PZ 0.63490 0.00000 0.00000 0.00000 0.48228 31 4XX 0.00000 -0.00150 0.01166 -0.00138 0.00000 32 4YY 0.00000 -0.01377 0.00283 -0.03210 0.00000 33 4ZZ 0.00000 -0.00895 0.00045 0.00172 0.00000 34 4XY 0.00000 0.02018 -0.01642 0.00658 0.00000 35 4XZ 0.01481 0.00000 0.00000 0.00000 0.01055 36 4YZ -0.03611 0.00000 0.00000 0.00000 -0.02715 37 6 H 1S 0.00000 0.00523 -0.04237 -0.17317 0.00000 38 2S 0.00000 -0.09114 -0.02399 -0.10920 0.00000 31 32 33 34 35 31 4XX 0.00130 32 4YY -0.00004 0.00484 33 4ZZ 0.00003 -0.00034 0.00034 34 4XY -0.00094 -0.00019 -0.00018 0.00199 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 36 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00068 37 6 H 1S -0.00420 0.02862 -0.00392 0.00540 0.00000 38 2S -0.00283 0.01598 -0.00071 0.00230 0.00000 36 37 38 36 4YZ 0.00156 37 6 H 1S 0.00000 0.19893 38 2S 0.00000 0.10412 0.07058 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04929 2 2S -0.01249 0.31186 3 2PX 0.00000 0.00000 0.31536 4 2PY 0.00000 0.00000 0.00000 0.43192 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.42328 6 3S -0.02943 0.21432 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06568 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10876 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09498 10 4XX -0.00126 -0.00331 0.00000 0.00000 0.00000 11 4YY -0.00148 0.00019 0.00000 0.00000 0.00000 12 4ZZ -0.00144 -0.00077 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 -0.00180 0.03081 0.01243 0.08763 0.00000 17 2S -0.00123 0.01893 0.00533 0.05222 0.00000 18 3 H 1S -0.00170 0.02841 0.00917 0.02257 0.06587 19 2S -0.00073 0.01153 0.00521 0.01467 0.04462 20 4 H 1S -0.00170 0.02841 0.00918 0.02252 0.06592 21 2S -0.00073 0.01153 0.00521 0.01464 0.04465 22 5 O 1S 0.00000 -0.00003 -0.00067 0.00000 0.00000 23 2S -0.00002 0.00063 0.01448 0.00007 0.00000 24 2PX -0.00033 0.01736 0.06574 0.00062 0.00000 25 2PY 0.00000 0.00025 0.00126 -0.00040 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00017 27 3S 0.00083 -0.01215 0.00692 -0.00089 0.00000 28 3PX -0.00375 0.03546 0.06450 0.00089 0.00000 29 3PY -0.00009 0.00085 0.00258 -0.00592 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00563 31 4XX -0.00030 0.00392 0.00412 0.00027 0.00000 32 4YY 0.00000 -0.00006 0.00036 -0.00001 0.00000 33 4ZZ 0.00000 -0.00014 -0.00013 0.00000 0.00000 34 4XY -0.00002 0.00030 0.00098 0.00138 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00130 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 37 6 H 1S 0.00000 -0.00035 -0.00134 -0.00024 0.00000 38 2S 0.00008 -0.00088 -0.00704 -0.00213 0.00000 6 7 8 9 10 6 3S 0.23809 7 3PX 0.00000 0.04553 8 3PY 0.00000 0.00000 0.08839 9 3PZ 0.00000 0.00000 0.00000 0.06954 10 4XX -0.00415 0.00000 0.00000 0.00000 0.00277 11 4YY 0.00136 0.00000 0.00000 0.00000 -0.00034 12 4ZZ 0.00120 0.00000 0.00000 0.00000 -0.00037 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 0.03632 0.00931 0.05321 0.00000 -0.00106 17 2S 0.02295 0.00633 0.04908 0.00000 -0.00124 18 3 H 1S 0.03730 0.00504 0.01391 0.03471 -0.00112 19 2S 0.01790 0.00382 0.01256 0.03390 -0.00182 20 4 H 1S 0.03730 0.00504 0.01388 0.03474 -0.00112 21 2S 0.01791 0.00382 0.01253 0.03393 -0.00182 22 5 O 1S 0.00078 -0.00012 -0.00004 0.00000 -0.00017 23 2S -0.01246 0.00171 0.00038 0.00000 0.00421 24 2PX 0.01481 0.01606 -0.00058 0.00000 0.00625 25 2PY 0.00026 0.00041 0.00355 0.00000 0.00015 26 2PZ 0.00000 0.00000 0.00000 0.00689 0.00000 27 3S -0.04775 -0.01123 0.00073 0.00000 0.00557 28 3PX 0.02911 0.01521 -0.00097 0.00000 0.00592 29 3PY 0.00086 0.00107 0.00424 0.00000 0.00022 30 3PZ 0.00000 0.00000 0.00000 0.01414 0.00000 31 4XX 0.00358 0.00128 0.00004 0.00000 0.00039 32 4YY -0.00035 0.00015 -0.00003 0.00000 0.00007 33 4ZZ -0.00010 0.00013 0.00001 0.00000 -0.00004 34 4XY 0.00013 0.00010 0.00098 0.00000 0.00007 35 4XZ 0.00000 0.00000 0.00000 0.00068 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 37 6 H 1S -0.00290 -0.00553 0.00000 0.00000 0.00002 38 2S -0.00013 -0.00903 -0.00216 0.00000 -0.00068 11 12 13 14 15 11 4YY 0.00139 12 4ZZ 0.00005 0.00143 13 4XY 0.00000 0.00000 0.00176 14 4XZ 0.00000 0.00000 0.00000 0.00223 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00534 -0.00083 0.00272 0.00000 0.00000 17 2S 0.00422 -0.00233 0.00063 0.00000 0.00000 18 3 H 1S -0.00028 0.00266 0.00049 0.00188 0.00258 19 2S -0.00068 0.00279 0.00014 0.00056 0.00062 20 4 H 1S -0.00029 0.00266 0.00049 0.00189 0.00257 21 2S -0.00068 0.00279 0.00014 0.00056 0.00062 22 5 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2S -0.00018 -0.00016 0.00023 0.00000 0.00000 24 2PX -0.00054 -0.00056 0.00012 0.00000 0.00000 25 2PY 0.00001 -0.00002 0.00193 0.00000 0.00000 26 2PZ 0.00000 0.00000 0.00000 0.00304 0.00006 27 3S -0.00101 -0.00036 0.00047 0.00000 0.00000 28 3PX -0.00262 -0.00304 -0.00002 0.00000 0.00000 29 3PY 0.00000 -0.00014 0.00311 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00574 0.00014 31 4XX -0.00004 -0.00009 0.00000 0.00000 0.00000 32 4YY 0.00000 -0.00001 0.00004 0.00000 0.00000 33 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 34 4XY 0.00002 0.00000 -0.00006 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00001 36 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00001 37 6 H 1S 0.00002 0.00000 0.00026 0.00000 0.00000 38 2S 0.00045 0.00003 0.00044 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21601 17 2S 0.10442 0.12900 18 3 H 1S -0.00047 -0.00673 0.21785 19 2S -0.00769 -0.02175 0.11938 0.17714 20 4 H 1S -0.00047 -0.00673 -0.00060 -0.00955 0.21785 21 2S -0.00769 -0.02176 -0.00955 -0.03114 0.11938 22 5 O 1S 0.00000 0.00017 0.00000 -0.00006 0.00000 23 2S -0.00008 -0.00232 -0.00002 0.00067 -0.00002 24 2PX -0.00009 -0.00138 -0.00011 -0.00313 -0.00011 25 2PY -0.00011 -0.00239 -0.00004 -0.00118 -0.00004 26 2PZ 0.00000 0.00000 -0.00011 -0.00344 -0.00011 27 3S -0.00326 -0.01578 0.00019 0.00945 0.00019 28 3PX -0.00097 -0.00187 -0.00233 -0.01090 -0.00233 29 3PY -0.00239 -0.00891 -0.00099 -0.00483 -0.00099 30 3PZ 0.00000 0.00000 -0.00335 -0.01591 -0.00335 31 4XX 0.00011 0.00026 0.00001 -0.00027 0.00001 32 4YY 0.00003 0.00082 -0.00001 -0.00046 -0.00001 33 4ZZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 34 4XY 0.00010 0.00025 0.00001 -0.00003 0.00001 35 4XZ 0.00000 0.00000 0.00003 0.00007 0.00003 36 4YZ 0.00000 0.00000 -0.00001 -0.00008 -0.00001 37 6 H 1S 0.00000 0.00087 -0.00002 -0.00102 -0.00002 38 2S 0.00075 0.00531 -0.00047 -0.00370 -0.00047 21 22 23 24 25 21 2S 0.17714 22 5 O 1S -0.00006 2.07468 23 2S 0.00067 -0.04119 0.50543 24 2PX -0.00313 0.00000 0.00000 0.54986 25 2PY -0.00118 0.00000 0.00000 0.00000 0.62878 26 2PZ -0.00345 0.00000 0.00000 0.00000 0.00000 27 3S 0.00944 -0.03937 0.42895 0.00000 0.00000 28 3PX -0.01089 0.00000 0.00000 0.15354 0.00000 29 3PY -0.00482 0.00000 0.00000 0.00000 0.19378 30 3PZ -0.01592 0.00000 0.00000 0.00000 0.00000 31 4XX -0.00027 -0.00058 0.00167 0.00000 0.00000 32 4YY -0.00046 -0.00055 0.00146 0.00000 0.00000 33 4ZZ -0.00001 -0.00038 -0.00533 0.00000 0.00000 34 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00007 0.00000 0.00000 0.00000 0.00000 36 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00102 -0.00107 0.01870 0.01282 0.07703 38 2S -0.00369 0.00117 -0.01503 0.00411 0.02455 26 27 28 29 30 26 2PZ 0.83991 27 3S 0.00000 0.71804 28 3PX 0.00000 0.00000 0.17465 29 3PY 0.00000 0.00000 0.00000 0.24106 30 3PZ 0.31841 0.00000 0.00000 0.00000 0.48228 31 4XX 0.00000 -0.00105 0.00000 0.00000 0.00000 32 4YY 0.00000 -0.00962 0.00000 0.00000 0.00000 33 4ZZ 0.00000 -0.00626 0.00000 0.00000 0.00000 34 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S 0.00000 0.00220 0.00978 0.09248 0.00000 38 2S 0.00000 -0.06186 0.00460 0.04839 0.00000 31 32 33 34 35 31 4XX 0.00130 32 4YY -0.00001 0.00484 33 4ZZ 0.00001 -0.00011 0.00034 34 4XY 0.00000 0.00000 0.00000 0.00199 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00044 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00094 0.01395 -0.00064 0.00132 0.00000 38 2S -0.00115 0.00729 -0.00028 0.00010 0.00000 36 37 38 36 4YZ 0.00156 37 6 H 1S 0.00000 0.19893 38 2S 0.00000 0.06854 0.07058 Gross orbital populations: 1 1 1 C 1S 1.99169 2 2S 0.68456 3 2PX 0.57933 4 2PY 0.74855 5 2PZ 0.73519 6 3S 0.57692 7 3PX 0.15477 8 3PY 0.35848 9 3PZ 0.32356 10 4XX 0.00713 11 4YY 0.00490 12 4ZZ 0.00351 13 4XY 0.01289 14 4XZ 0.01602 15 4YZ 0.00763 16 2 H 1S 0.53227 17 2S 0.30634 18 3 H 1S 0.53415 19 2S 0.33664 20 4 H 1S 0.53415 21 2S 0.33664 22 5 O 1S 1.99248 23 2S 0.90245 24 2PX 0.83133 25 2PY 0.92660 26 2PZ 1.16137 27 3S 0.97240 28 3PX 0.45397 29 3PY 0.55955 30 3PZ 0.77655 31 4XX 0.01229 32 4YY 0.01730 33 4ZZ -0.01295 34 4XY 0.00759 35 4XZ 0.00270 36 4YZ 0.00151 37 6 H 1S 0.48184 38 2S 0.12770 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846898 0.388980 0.366565 0.366566 0.267250 -0.031117 2 H 0.388980 0.553852 -0.036640 -0.036649 -0.037863 0.006928 3 H 0.366565 -0.036640 0.633749 -0.050842 -0.036834 -0.005205 4 H 0.366566 -0.036649 -0.050842 0.633755 -0.036845 -0.005196 5 O 0.267250 -0.037863 -0.036834 -0.036845 8.211897 0.237526 6 H -0.031117 0.006928 -0.005205 -0.005196 0.237526 0.406604 Mulliken atomic charges: 1 1 C -0.205141 2 H 0.161392 3 H 0.129207 4 H 0.129211 5 O -0.605130 6 H 0.390461 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214669 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.214669 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.522127 2 H -0.022134 3 H -0.084982 4 H -0.084993 5 O -0.566427 6 H 0.236409 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.330018 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.330018 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.0917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7477 Y= -1.5202 Z= -0.0001 Tot= 1.6941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5940 YY= -11.9889 ZZ= -13.5825 XY= 2.2237 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1278 YY= 0.7329 ZZ= -0.8607 XY= 2.2237 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6513 YYY= -0.5128 ZZZ= 0.0003 XYY= -1.9160 XXY= -2.1614 XXZ= -0.0001 XZZ= -0.6437 YZZ= -0.4974 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8991 YYYY= -19.3390 ZZZZ= -19.1028 XXXY= 3.6117 XXXZ= -0.0002 YYYX= 2.7299 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -12.1402 XXZZ= -13.7554 YYZZ= -6.5692 XXYZ= -0.0001 YYXZ= -0.0005 ZZXY= -0.0205 N-N= 4.021899317256D+01 E-N=-3.515485716307D+02 KE= 1.147020359821D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14016 29.02971 2 (A)--O -10.22471 15.88436 3 (A)--O -1.01055 2.51739 4 (A)--O -0.67824 1.55922 5 (A)--O -0.50234 1.61457 6 (A)--O -0.43400 1.14272 7 (A)--O -0.41917 1.48646 8 (A)--O -0.33030 1.94061 9 (A)--O -0.26456 2.17598 10 (A)--V 0.07525 1.17180 11 (A)--V 0.13074 1.19815 12 (A)--V 0.16669 1.02049 13 (A)--V 0.17514 1.00270 14 (A)--V 0.20593 1.74788 15 (A)--V 0.53424 2.44040 16 (A)--V 0.56726 1.72211 17 (A)--V 0.57747 1.71926 18 (A)--V 0.78635 2.45246 19 (A)--V 0.84870 2.61665 20 (A)--V 0.86913 2.99888 21 (A)--V 0.90166 2.74318 22 (A)--V 0.95380 2.55868 23 (A)--V 0.97727 3.37272 24 (A)--V 1.02227 2.38629 25 (A)--V 1.11443 3.21058 26 (A)--V 1.46268 2.58487 27 (A)--V 1.50279 2.63979 28 (A)--V 1.58504 2.65957 29 (A)--V 1.74370 2.80274 30 (A)--V 2.03914 3.68189 31 (A)--V 2.11397 3.55533 32 (A)--V 2.12799 3.41016 33 (A)--V 2.34970 3.63784 34 (A)--V 2.40353 3.66417 35 (A)--V 2.44599 3.74228 36 (A)--V 2.79228 4.53466 37 (A)--V 3.69730 10.22975 38 (A)--V 4.21351 10.07873 Total kinetic energy from orbitals= 1.147020359821D+02 Exact polarizability: 17.149 0.984 15.961 0.000 0.000 14.004 Approx polarizability: 20.949 0.735 20.352 0.000 0.000 16.921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036753 0.000055302 -0.000100176 2 1 0.000060722 0.000006841 -0.000016258 3 1 -0.000009201 -0.000075465 0.000023787 4 1 -0.000009239 0.000022116 0.000074986 5 8 -0.000034851 0.000023432 -0.000038154 6 1 -0.000044184 -0.000032226 0.000055815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100176 RMS 0.000047323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000037( 1) 0.000055( 7) -0.000100( 13) 2 H 0.000061( 2) 0.000007( 8) -0.000016( 14) 3 H -0.000009( 3) -0.000075( 9) 0.000024( 15) 4 H -0.000009( 4) 0.000022( 10) 0.000075( 16) 5 O -0.000035( 5) 0.000023( 11) -0.000038( 17) 6 H -0.000044( 6) -0.000032( 12) 0.000056( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000100176 RMS 0.000047323 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.713879860 A.U. after 8 cycles Convg = 0.3609D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.57D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13936 -10.22695 -1.00992 -0.67994 -0.50265 Alpha occ. eigenvalues -- -0.43578 -0.42033 -0.33041 -0.26428 Alpha virt. eigenvalues -- 0.07673 0.12781 0.16366 0.17194 0.20483 Alpha virt. eigenvalues -- 0.53209 0.56540 0.57561 0.78678 0.84593 Alpha virt. eigenvalues -- 0.86835 0.89963 0.95450 0.97849 1.02099 Alpha virt. eigenvalues -- 1.11552 1.46228 1.50190 1.58504 1.74462 Alpha virt. eigenvalues -- 2.03793 2.11261 2.12685 2.34855 2.40257 Alpha virt. eigenvalues -- 2.44686 2.79237 3.69850 4.21139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.843436 0.388717 0.365165 0.365166 0.269655 -0.030664 2 H 0.388717 0.559773 -0.037395 -0.037405 -0.038283 0.006939 3 H 0.365165 -0.037395 0.640680 -0.051852 -0.036953 -0.005219 4 H 0.365166 -0.037405 -0.051852 0.640688 -0.036964 -0.005210 5 O 0.269655 -0.038283 -0.036953 -0.036964 8.205044 0.238426 6 H -0.030664 0.006939 -0.005219 -0.005210 0.238426 0.402130 Mulliken atomic charges: 1 1 C -0.201476 2 H 0.157653 3 H 0.125573 4 H 0.125577 5 O -0.600925 6 H 0.393598 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.207327 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.207327 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.526170 2 H -0.025822 3 H -0.089394 4 H -0.089406 5 O -0.562982 6 H 0.241434 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321548 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.321548 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.1350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6651 Y= -1.5248 Z= -0.0001 Tot= 1.6636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6159 YY= -12.0026 ZZ= -13.6051 XY= 2.2351 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1253 YY= 0.7386 ZZ= -0.8639 XY= 2.2351 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8837 YYY= -0.5384 ZZZ= 0.0002 XYY= -1.9838 XXY= -2.1681 XXZ= -0.0001 XZZ= -0.7011 YZZ= -0.4795 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.0158 YYYY= -19.3885 ZZZZ= -19.1818 XXXY= 3.6405 XXXZ= -0.0002 YYYX= 2.7359 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -12.1759 XXZZ= -13.8089 YYZZ= -6.5941 XXYZ= -0.0001 YYXZ= -0.0005 ZZXY= 0.0057 N-N= 4.021899317256D+01 E-N=-3.515354447956D+02 KE= 1.147007559407D+02 Exact polarizability: 17.212 0.952 15.978 0.000 0.000 14.055 Approx polarizability: 21.072 0.682 20.365 0.000 0.000 16.984 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001470371 0.000055925 -0.000001365 2 1 0.000054226 0.000210760 0.000001599 3 1 0.000111874 -0.000128039 -0.000113687 4 1 0.000112896 -0.000128350 0.000114064 5 8 0.001747326 -0.000087270 -0.000002594 6 1 -0.000555950 0.000076973 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747326 RMS 0.000561364 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.714991521 A.U. after 8 cycles Convg = 0.3533D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14097 -10.22247 -1.01120 -0.67657 -0.50204 Alpha occ. eigenvalues -- -0.43225 -0.41805 -0.33016 -0.26483 Alpha virt. eigenvalues -- 0.07359 0.13375 0.16968 0.17834 0.20711 Alpha virt. eigenvalues -- 0.53638 0.56911 0.57933 0.78578 0.85145 Alpha virt. eigenvalues -- 0.86993 0.90371 0.95306 0.97605 1.02363 Alpha virt. eigenvalues -- 1.11337 1.46308 1.50366 1.58504 1.74277 Alpha virt. eigenvalues -- 2.04033 2.11533 2.12912 2.35085 2.40449 Alpha virt. eigenvalues -- 2.44511 2.79218 3.69609 4.21563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.850661 0.389211 0.367905 0.367906 0.264737 -0.031577 2 H 0.389211 0.547993 -0.035896 -0.035905 -0.037447 0.006918 3 H 0.367905 -0.035896 0.626911 -0.049851 -0.036712 -0.005191 4 H 0.367906 -0.035905 -0.049851 0.626917 -0.036723 -0.005182 5 O 0.264737 -0.037447 -0.036712 -0.036723 8.218821 0.236587 6 H -0.031577 0.006918 -0.005191 -0.005182 0.236587 0.411136 Mulliken atomic charges: 1 1 C -0.208843 2 H 0.165126 3 H 0.132834 4 H 0.132838 5 O -0.609264 6 H 0.387309 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.221955 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.221955 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.517984 2 H -0.018431 3 H -0.080568 4 H -0.080578 5 O -0.569758 6 H 0.231351 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338406 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.338406 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.0492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8299 Y= -1.5154 Z= -0.0001 Tot= 1.7277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5726 YY= -11.9756 ZZ= -13.5602 XY= 2.2123 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1302 YY= 0.7272 ZZ= -0.8574 XY= 2.2123 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4199 YYY= -0.4871 ZZZ= 0.0003 XYY= -1.8484 XXY= -2.1542 XXZ= -0.0001 XZZ= -0.5866 YZZ= -0.5151 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.7853 YYYY= -19.2907 ZZZZ= -19.0248 XXXY= 3.5826 XXXZ= -0.0002 YYYX= 2.7236 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -12.1054 XXZZ= -13.7026 YYZZ= -6.5446 XXYZ= -0.0001 YYXZ= -0.0006 ZZXY= -0.0465 N-N= 4.021899317256D+01 E-N=-3.515615888463D+02 KE= 1.147033259258D+02 Exact polarizability: 17.088 1.015 15.945 0.000 0.000 13.952 Approx polarizability: 20.831 0.787 20.341 0.000 0.000 16.860 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001710338 -0.000065505 -0.000001286 2 1 0.000026388 -0.000103236 0.000001709 3 1 -0.000214801 0.000145715 0.000219693 4 1 -0.000213847 0.000145209 -0.000219535 5 8 -0.001701560 0.000007201 -0.000002573 6 1 0.000393483 -0.000129385 0.000001993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710338 RMS 0.000588713 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.715563799 A.U. after 8 cycles Convg = 0.2993D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13968 -10.22448 -1.01005 -0.67798 -0.50171 Alpha occ. eigenvalues -- -0.43343 -0.41952 -0.33035 -0.26417 Alpha virt. eigenvalues -- 0.07757 0.13113 0.16559 0.17680 0.20647 Alpha virt. eigenvalues -- 0.53430 0.56828 0.57696 0.78695 0.84992 Alpha virt. eigenvalues -- 0.86833 0.90230 0.95355 0.97726 1.02258 Alpha virt. eigenvalues -- 1.11479 1.46285 1.50293 1.58511 1.74373 Alpha virt. eigenvalues -- 2.03954 2.11410 2.12829 2.34984 2.40375 Alpha virt. eigenvalues -- 2.44628 2.79241 3.69745 4.21374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845410 0.386952 0.368107 0.368106 0.267173 -0.031018 2 H 0.386952 0.566219 -0.037136 -0.037145 -0.038480 0.006943 3 H 0.368107 -0.037136 0.626905 -0.049694 -0.036657 -0.005072 4 H 0.368106 -0.037145 -0.049694 0.626919 -0.036669 -0.005063 5 O 0.267173 -0.038480 -0.036657 -0.036669 8.215035 0.239056 6 H -0.031018 0.006943 -0.005072 -0.005063 0.239056 0.400705 Mulliken atomic charges: 1 1 C -0.204730 2 H 0.152647 3 H 0.133547 4 H 0.133545 5 O -0.609459 6 H 0.394450 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.215009 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.215009 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.522282 2 H -0.029631 3 H -0.081198 4 H -0.081213 5 O -0.572395 6 H 0.242156 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.330239 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.330239 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.0748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7429 Y= -1.5969 Z= -0.0001 Tot= 1.7612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5855 YY= -11.9961 ZZ= -13.5611 XY= 2.1926 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1287 YY= 0.7182 ZZ= -0.8469 XY= 2.1926 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6734 YYY= -0.6598 ZZZ= 0.0003 XYY= -1.9533 XXY= -2.2720 XXZ= -0.0001 XZZ= -0.6177 YZZ= -0.5444 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8620 YYYY= -19.3878 ZZZZ= -19.0263 XXXY= 3.5385 XXXZ= -0.0002 YYYX= 2.6465 YYYZ= -0.0001 ZZZX= 0.0003 ZZZY= 0.0000 XXYY= -12.1540 XXZZ= -13.7128 YYZZ= -6.5506 XXYZ= -0.0001 YYXZ= -0.0005 ZZXY= -0.0556 N-N= 4.021899317256D+01 E-N=-3.515551350279D+02 KE= 1.147011713989D+02 Exact polarizability: 17.117 1.001 15.973 0.000 0.000 13.957 Approx polarizability: 20.913 0.758 20.343 0.000 0.000 16.870 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220075 -0.000570623 -0.000001350 2 1 0.000144482 0.000297959 0.000001505 3 1 -0.000113390 0.000041048 0.000243409 4 1 -0.000112353 0.000040432 -0.000242984 5 8 -0.000101371 0.000391772 -0.000002514 6 1 -0.000037443 -0.000200589 0.000001935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570623 RMS 0.000215536 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.713303339 A.U. after 8 cycles Convg = 0.3057D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14065 -10.22496 -1.01107 -0.67852 -0.50298 Alpha occ. eigenvalues -- -0.43458 -0.41883 -0.33027 -0.26496 Alpha virt. eigenvalues -- 0.07289 0.13011 0.16797 0.17347 0.20543 Alpha virt. eigenvalues -- 0.53416 0.56623 0.57798 0.78571 0.84746 Alpha virt. eigenvalues -- 0.86987 0.90104 0.95406 0.97728 1.02197 Alpha virt. eigenvalues -- 1.11408 1.46251 1.50263 1.58497 1.74366 Alpha virt. eigenvalues -- 2.03872 2.11384 2.12767 2.34956 2.40330 Alpha virt. eigenvalues -- 2.44570 2.79213 3.69715 4.21327 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.848610 0.390812 0.364985 0.364988 0.267329 -0.031212 2 H 0.390812 0.541739 -0.036142 -0.036151 -0.037252 0.006913 3 H 0.364985 -0.036142 0.640638 -0.052003 -0.037010 -0.005341 4 H 0.364988 -0.036151 -0.052003 0.640637 -0.037021 -0.005332 5 O 0.267329 -0.037252 -0.037010 -0.037021 8.208789 0.235931 6 H -0.031212 0.006913 -0.005341 -0.005332 0.235931 0.412596 Mulliken atomic charges: 1 1 C -0.205512 2 H 0.170081 3 H 0.124872 4 H 0.124881 5 O -0.600767 6 H 0.386445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214322 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.214322 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.521915 2 H -0.014677 3 H -0.088733 4 H -0.088740 5 O -0.560385 6 H 0.230620 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329765 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.329765 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.1096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7523 Y= -1.4436 Z= -0.0001 Tot= 1.6278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6030 YY= -11.9825 ZZ= -13.6040 XY= 2.2544 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1269 YY= 0.7473 ZZ= -0.8742 XY= 2.2544 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6297 YYY= -0.3664 ZZZ= 0.0003 XYY= -1.8791 XXY= -2.0509 XXZ= -0.0001 XZZ= -0.6698 YZZ= -0.4504 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.9386 YYYY= -19.2932 ZZZZ= -19.1798 XXXY= 3.6834 XXXZ= -0.0002 YYYX= 2.8117 YYYZ= -0.0002 ZZZX= 0.0003 ZZZY= -0.0001 XXYY= -12.1280 XXZZ= -13.7984 YYZZ= -6.5882 XXYZ= -0.0002 YYXZ= -0.0005 ZZXY= 0.0144 N-N= 4.021899317256D+01 E-N=-3.515418541309D+02 KE= 1.147028893391D+02 Exact polarizability: 17.181 0.967 15.950 0.000 0.000 14.049 Approx polarizability: 20.987 0.712 20.364 0.000 0.000 16.973 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012246 0.000550780 -0.000001289 2 1 -0.000066099 -0.000168775 0.000001798 3 1 0.000001948 -0.000027939 -0.000135763 4 1 0.000002884 -0.000028129 0.000135865 5 8 0.000166985 -0.000466759 -0.000002652 6 1 -0.000117964 0.000140822 0.000002042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550780 RMS 0.000190664 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.714430134 A.U. after 8 cycles Convg = 0.4147D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14016 -10.22472 -1.01056 -0.67825 -0.50235 Alpha occ. eigenvalues -- -0.43400 -0.41918 -0.33031 -0.26456 Alpha virt. eigenvalues -- 0.07524 0.13063 0.16649 0.17544 0.20593 Alpha virt. eigenvalues -- 0.53422 0.56722 0.57751 0.78634 0.84866 Alpha virt. eigenvalues -- 0.86913 0.90168 0.95378 0.97729 1.02228 Alpha virt. eigenvalues -- 1.11443 1.46268 1.50278 1.58504 1.74370 Alpha virt. eigenvalues -- 2.03913 2.11397 2.12798 2.34970 2.40353 Alpha virt. eigenvalues -- 2.44599 2.79227 3.69730 4.21351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847038 0.388991 0.369437 0.363521 0.267252 -0.031115 2 H 0.388991 0.553837 -0.035782 -0.037514 -0.037864 0.006928 3 H 0.369437 -0.035782 0.621547 -0.050838 -0.036314 -0.005110 4 H 0.363521 -0.037514 -0.050838 0.646176 -0.037370 -0.005292 5 O 0.267252 -0.037864 -0.036314 -0.037370 8.211895 0.237525 6 H -0.031115 0.006928 -0.005110 -0.005292 0.237525 0.406599 Mulliken atomic charges: 1 1 C -0.205124 2 H 0.161404 3 H 0.137062 4 H 0.121318 5 O -0.605124 6 H 0.390465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214659 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.214659 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.522108 2 H -0.022112 3 H -0.077832 4 H -0.092167 5 O -0.566416 6 H 0.236419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329997 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.329997 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.0921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7475 Y= -1.5201 Z= -0.0673 Tot= 1.6953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5942 YY= -11.9890 ZZ= -13.5829 XY= 2.2239 XZ= -0.0496 YZ= 0.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1279 YY= 0.7330 ZZ= -0.8608 XY= 2.2239 XZ= -0.0496 YZ= 0.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6518 YYY= -0.5126 ZZZ= -0.1362 XYY= -1.9161 XXY= -2.1611 XXZ= -0.0912 XZZ= -0.6441 YZZ= -0.4972 YYZ= -0.0469 XYZ= 0.0309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8999 YYYY= -19.3392 ZZZZ= -19.1043 XXXY= 3.6122 XXXZ= -0.1124 YYYX= 2.7302 YYYZ= 0.0367 ZZZX= -0.1241 ZZZY= 0.0625 XXYY= -12.1404 XXZZ= -13.7561 YYZZ= -6.5695 XXYZ= 0.0429 YYXZ= -0.0432 ZZXY= -0.0202 N-N= 4.021899317256D+01 E-N=-3.515485017550D+02 KE= 1.147020240476D+02 Exact polarizability: 17.149 0.983 15.961 0.052 -0.046 14.004 Approx polarizability: 20.950 0.734 20.352 0.064 -0.058 16.922 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113045 0.000003775 -0.000810022 2 1 0.000037025 0.000051450 -0.000120191 3 1 -0.000172636 0.000202528 0.000328565 4 1 0.000065268 -0.000189187 0.000239718 5 8 0.000032736 -0.000048369 0.001054748 6 1 -0.000075437 -0.000020197 -0.000692819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054748 RMS 0.000377542 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. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2189931726 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 The nuclear repulsion energy is now 40.2189931726 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= 804106. SCF Done: E(RB+HF-LYP) = -115.714430013 A.U. after 8 cycles Convg = 0.4144D-08 -V/T = 2.0088 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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= 705149. 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. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 26 with in-core refinement. Isotropic polarizability for W= 0.000000 15.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14016 -10.22472 -1.01056 -0.67825 -0.50235 Alpha occ. eigenvalues -- -0.43400 -0.41918 -0.33031 -0.26456 Alpha virt. eigenvalues -- 0.07524 0.13063 0.16648 0.17545 0.20592 Alpha virt. eigenvalues -- 0.53422 0.56722 0.57751 0.78634 0.84866 Alpha virt. eigenvalues -- 0.86913 0.90168 0.95378 0.97729 1.02228 Alpha virt. eigenvalues -- 1.11443 1.46268 1.50278 1.58504 1.74370 Alpha virt. eigenvalues -- 2.03913 2.11397 2.12798 2.34970 2.40353 Alpha virt. eigenvalues -- 2.44599 2.79227 3.69730 4.21351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847037 0.388989 0.363522 0.369439 0.267251 -0.031114 2 H 0.388989 0.553846 -0.037506 -0.035792 -0.037864 0.006928 3 H 0.363522 -0.037506 0.646165 -0.050838 -0.037359 -0.005301 4 H 0.369439 -0.035792 -0.050838 0.621549 -0.036325 -0.005102 5 O 0.267251 -0.037864 -0.037359 -0.036325 8.211895 0.237525 6 H -0.031114 0.006928 -0.005301 -0.005102 0.237525 0.406599 Mulliken atomic charges: 1 1 C -0.205124 2 H 0.161398 3 H 0.121316 4 H 0.137068 5 O -0.605124 6 H 0.390465 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.214660 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.214660 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.522108 2 H -0.022117 3 H -0.092153 4 H -0.077841 5 O -0.566416 6 H 0.236419 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.329997 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 O -0.329997 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 84.0921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7475 Y= -1.5201 Z= 0.0672 Tot= 1.6953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5942 YY= -11.9891 ZZ= -13.5828 XY= 2.2239 XZ= 0.0495 YZ= -0.0234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1279 YY= 0.7329 ZZ= -0.8608 XY= 2.2239 XZ= 0.0495 YZ= -0.0234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6518 YYY= -0.5126 ZZZ= 0.1367 XYY= -1.9162 XXY= -2.1611 XXZ= 0.0909 XZZ= -0.6440 YZZ= -0.4972 YYZ= 0.0460 XYZ= -0.0311 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8999 YYYY= -19.3394 ZZZZ= -19.1041 XXXY= 3.6122 XXXZ= 0.1121 YYYX= 2.7303 YYYZ= -0.0369 ZZZX= 0.1247 ZZZY= -0.0626 XXYY= -12.1405 XXZZ= -13.7560 YYZZ= -6.5696 XXYZ= -0.0432 YYXZ= 0.0421 ZZXY= -0.0202 N-N= 4.021899317256D+01 E-N=-3.515485023065D+02 KE= 1.147020243303D+02 Exact polarizability: 17.149 0.983 15.961 -0.052 0.046 14.003 Approx polarizability: 20.950 0.734 20.352 -0.064 0.058 16.922 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113285 0.000003822 0.000807359 2 1 0.000037077 0.000051704 0.000123496 3 1 0.000064201 -0.000188939 -0.000239204 4 1 -0.000171725 0.000201959 -0.000328533 5 8 0.000032591 -0.000048373 -0.001059914 6 1 -0.000075430 -0.000020173 0.000696795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001059914 RMS 0.000378422 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.4054757037D-04 Isotropic polarizability= 15.70 Bohr**3. 1 2 3 1 0.171492D+02 2 0.983578D+00 0.159611D+02 3 0.176979D-03 0.567326D-04 0.140031D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.9364465363D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.9143961123D-04 Max difference in off-diagonal hyperpolarizabilities= 1.9420801937D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.325942D+02 K= 2 block: 1 2 1 -0.169154D+02 2 0.881473D+01 0.585218D+01 K= 3 block: 1 2 3 1 0.369136D-02 2 0.531356D-03 -0.227821D-01 3 0.274312D+02 -0.241426D+02 0.230722D-01 Full mass-weighted force constant matrix: Low frequencies --- -21.4650 -14.9515 0.0006 0.0013 0.0015 22.4422 Low frequencies --- 345.5090 1066.8877 1096.6468 Diagonal vibrational polarizability: 3.4513544 0.2523050 29.1004911 Diagonal vibrational hyperpolarizability: -0.9890949 -4.6850154 0.0095167 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 -- 345.5053 1066.8876 1096.6468 Red. masses -- 1.0693 2.1431 1.6926 Frc consts -- 0.0752 1.4373 1.1994 IR Inten -- 127.8401 119.9836 1.7349 Raman Activ -- 4.2275 0.9113 7.2323 Depolar (P) -- 0.7500 0.5404 0.4599 Depolar (U) -- 0.8571 0.7016 0.6300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.20 0.05 0.00 0.18 -0.09 0.00 2 1 0.00 0.00 0.30 0.65 -0.15 0.00 -0.39 0.14 0.00 3 1 0.06 0.22 -0.10 -0.13 -0.20 0.03 0.42 0.18 -0.04 4 1 -0.06 -0.22 -0.10 -0.13 -0.20 -0.03 0.42 0.18 0.04 5 8 0.00 0.00 -0.06 -0.21 0.02 0.00 -0.13 0.02 0.00 6 1 0.00 0.00 0.88 0.50 -0.31 0.00 -0.56 0.20 0.00 4 5 6 A A A Frequencies -- 1183.3154 1399.7604 1511.1879 Red. masses -- 1.2673 1.2817 1.1404 Frc consts -- 1.0455 1.4796 1.5344 IR Inten -- 0.6253 27.8924 7.4159 Raman Activ -- 8.3532 4.3469 9.3429 Depolar (P) -- 0.7500 0.7493 0.6704 Depolar (U) -- 0.8571 0.8567 0.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.03 0.12 0.00 -0.11 -0.01 0.00 2 1 0.00 0.00 -0.26 0.42 -0.03 0.00 0.61 -0.29 0.00 3 1 -0.64 0.11 -0.19 -0.15 -0.18 0.10 0.45 0.25 0.06 4 1 0.64 -0.11 -0.19 -0.15 -0.18 -0.10 0.45 0.25 -0.06 5 8 0.00 0.00 -0.06 0.02 -0.08 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.77 0.28 0.00 -0.01 0.00 0.00 7 8 9 A A A Frequencies -- 1524.9244 1541.6732 2996.2684 Red. masses -- 1.0505 1.0504 1.0378 Frc consts -- 1.4392 1.4710 5.4892 IR Inten -- 1.5659 4.1418 64.8177 Raman Activ -- 21.9337 20.5694 119.5056 Depolar (P) -- 0.7500 0.7340 0.0662 Depolar (U) -- 0.8571 0.8466 0.1243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 0.05 0.00 0.04 -0.03 0.00 2 1 0.00 0.00 0.73 -0.21 0.10 0.00 -0.09 -0.23 0.00 3 1 -0.30 -0.37 0.07 0.32 -0.45 0.41 -0.21 0.32 0.57 4 1 0.30 0.37 0.07 0.32 -0.45 -0.41 -0.21 0.32 -0.57 5 8 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.10 -0.03 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 3038.5430 3132.8740 3756.0783 Red. masses -- 1.1058 1.0959 1.0664 Frc consts -- 6.0154 6.3374 8.8641 IR Inten -- 85.9644 34.6692 11.2032 Raman Activ -- 69.1042 71.3019 79.6922 Depolar (P) -- 0.7500 0.5192 0.3016 Depolar (U) -- 0.8571 0.6835 0.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 -0.09 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.03 0.36 0.90 0.00 0.00 -0.02 0.00 3 1 0.22 -0.35 -0.57 -0.05 0.06 0.14 0.00 0.00 0.00 4 1 -0.22 0.35 -0.57 -0.05 0.06 -0.14 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.41 -0.91 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 14.18915 72.83533 75.53750 X 0.99895 0.04579 0.00000 Y -0.04579 0.99895 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.10423 1.18917 1.14663 Rotational constants (GHZ): 127.19160 24.77838 23.89199 Zero-point vibrational energy 135140.1 (Joules/Mol) 32.29926 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 497.10 1535.01 1577.83 1702.52 2013.94 (Kelvin) 2174.26 2194.02 2218.12 4310.96 4371.78 4507.50 5404.15 Zero-point correction= 0.051472 (Hartree/Particle) Thermal correction to Energy= 0.054763 Thermal correction to Enthalpy= 0.055707 Thermal correction to Gibbs Free Energy= 0.028751 Sum of electronic and zero-point Energies= -115.662933 Sum of electronic and thermal Energies= -115.659642 Sum of electronic and thermal Enthalpies= -115.658698 Sum of electronic and thermal Free Energies= -115.685654 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.364 8.666 56.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.996 Vibrational 32.587 2.705 1.415 Vibration 1 0.724 1.584 1.187 Q Log10(Q) Ln(Q) Total Bot 0.596536D-13 -13.224363 -30.450222 Total V=0 0.282576D+11 10.451135 24.064628 Vib (Bot) 0.264756D-23 -23.577154 -54.288403 Vib (Bot) 1 0.535550D+00 -0.271200 -0.624461 Vib (V=0) 0.125414D+01 0.098345 0.226447 Vib (V=0) 1 0.123268D+01 0.090849 0.209187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.316284D+04 3.500077 8.059225 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036753 0.000055302 -0.000100176 2 1 0.000060722 0.000006841 -0.000016258 3 1 -0.000009201 -0.000075465 0.000023787 4 1 -0.000009239 0.000022116 0.000074986 5 8 -0.000034851 0.000023432 -0.000038154 6 1 -0.000044184 -0.000032226 0.000055815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100176 RMS 0.000047323 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000037( 1) 0.000055( 7) -0.000100( 13) 2 H 0.000061( 2) 0.000007( 8) -0.000016( 14) 3 H -0.000009( 3) -0.000075( 9) 0.000024( 15) 4 H -0.000009( 4) 0.000022( 10) 0.000075( 16) 5 O -0.000035( 5) 0.000023( 11) -0.000038( 17) 6 H -0.000044( 6) -0.000032( 12) 0.000056( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000100176 RMS 0.000047323 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 0.61112 Y1 -0.00912 0.54537 Z1 0.01697 0.03143 0.50373 X2 -0.32047 -0.00274 0.00503 0.34544 Y2 0.00311 -0.05255 -0.00199 0.00606 0.05201 Z2 -0.00588 -0.00199 -0.04991 -0.01119 -0.00594 X3 -0.08762 0.08146 0.00020 -0.00976 0.03176 Y3 0.08093 -0.26402 -0.00582 0.00042 0.00212 Z3 0.00274 -0.00736 -0.05304 -0.00124 -0.00042 X4 -0.08758 -0.04514 -0.06776 -0.00976 -0.01855 Y4 -0.04697 -0.12350 -0.10051 0.00079 0.00068 Z4 -0.06592 -0.09897 -0.19360 -0.00104 -0.00042 X5 -0.10405 -0.02790 0.05196 -0.00770 -0.02068 Y5 -0.00424 -0.10198 0.07248 -0.00397 -0.00106 Z5 0.00791 0.07250 -0.19803 0.00740 0.00531 X6 -0.01140 0.00344 -0.00640 0.00226 -0.00171 Y6 -0.02373 -0.00332 0.00441 -0.00056 -0.00121 Z6 0.04418 0.00440 -0.00916 0.00104 0.00346 Z2 X3 Y3 Z3 X4 Z2 0.05987 X3 0.00120 0.08327 Y3 -0.00137 -0.08848 0.29115 Z3 0.00125 -0.00197 -0.00605 0.05991 X4 -0.02581 0.00550 0.00767 0.00950 0.08323 Y4 0.00052 -0.01215 -0.01549 -0.02407 0.05049 Z4 0.00268 -0.00115 -0.00289 0.00238 0.07262 X5 0.03851 0.00740 -0.00099 -0.00739 0.00740 Y5 0.00532 -0.01131 -0.01408 0.03865 0.00416 Z5 -0.00810 0.00251 0.01592 -0.01169 0.01081 X6 0.00318 0.00121 0.00044 -0.00164 0.00121 Y6 0.00346 -0.00128 0.00032 -0.00074 0.00136 Z6 -0.00579 -0.00079 0.00020 0.00120 0.00063 Y4 Z4 X5 Y5 Z5 Y4 0.12491 Z4 0.10414 0.22618 X5 0.00671 -0.00325 0.59345 Y5 0.01271 -0.00182 0.03776 0.11697 Z5 0.02090 -0.03848 -0.07054 -0.13127 0.29092 X6 0.00113 -0.00127 -0.49650 -0.02240 0.04192 Y6 0.00068 -0.00003 0.00510 -0.01257 0.01664 Z6 -0.00098 0.00084 -0.00928 0.01665 -0.03462 X6 Y6 Z6 X6 0.50323 Y6 0.01910 0.01609 Z6 -0.03577 -0.02373 0.04754 Eigenvalues --- 0.00646 0.05207 0.09008 0.09819 0.12800 Eigenvalues --- 0.12904 0.17902 0.34134 0.65289 0.71728 Eigenvalues --- 0.76667 0.93940 Angle between quadratic step and forces= 37.71 degrees. Linear search not attempted -- first point. TrRot= -0.000017 0.000078 -0.000054 -0.000009 -0.000027 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.38018 0.00004 0.00000 0.00023 0.00026 0.38044 Y1 0.56439 0.00006 0.00000 0.00010 0.00017 0.56455 Z1 -1.05095 -0.00010 0.00000 -0.00014 -0.00018 -1.05113 X2 2.44335 0.00006 0.00000 0.00039 0.00041 2.44376 Y2 0.61689 0.00001 0.00000 -0.00003 0.00000 0.61689 Z2 -1.14811 -0.00002 0.00000 -0.00021 -0.00020 -1.14831 X3 -0.31942 -0.00001 0.00000 -0.00003 0.00002 -0.31940 Y3 2.52299 -0.00008 0.00000 -0.00022 -0.00014 2.52285 Z3 -1.13043 0.00002 0.00000 0.00013 0.00007 -1.13036 X4 -0.31899 -0.00001 0.00000 -0.00023 -0.00018 -0.31917 Y4 -0.45135 0.00002 0.00000 0.00005 0.00013 -0.45122 Z4 -2.72765 0.00007 0.00000 0.00036 0.00030 -2.72735 X5 -0.25112 -0.00003 0.00000 -0.00017 -0.00024 -0.25135 Y5 -0.66827 0.00002 0.00000 0.00018 0.00026 -0.66801 Z5 1.24431 -0.00004 0.00000 -0.00007 -0.00013 1.24417 X6 -2.07712 -0.00004 0.00000 -0.00021 -0.00027 -2.07739 Y6 -0.72865 -0.00003 0.00000 -0.00054 -0.00043 -0.72908 Z6 1.35747 0.00006 0.00000 0.00026 0.00015 1.35762 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-7.785927D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C1H4O1|PCUSER|10-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methanol(Methyl alcohol)||0,1|C,0 .2011852115,0.2986598263,-0.5561406447|H,1.2929631472,0.3264447997,-0. 6075547172|H,-0.1690301448,1.3351062487,-0.5981991125|H,-0.1688001901, -0.2388459494,-1.4434102608|O,-0.1328852624,-0.3536349287,0.6584579514 |H,-1.0991619825,-0.3855846276,0.7183443473||Version=x86-Win32-G03RevB .04|State=1-A|HF=-115.7144051|RMSD=3.669e-009|RMSF=4.732e-005|Dipole=- 0.4667177,0.225253,-0.4191312|DipoleDeriv=0.3294007,0.0699696,-0.13030 23,0.0591502,0.5132509,-0.1587922,-0.1101355,-0.1587547,0.7237289,-0.1 541568,-0.0149266,0.0277342,-0.0019976,0.0552525,0.0171641,0.0036313,0 .0171582,0.0325015,0.0064723,0.0865729,0.001367,0.056571,-0.2290422,0. 0531665,0.0328185,0.0301638,-0.0323755,0.0064929,-0.0489352,-0.0713695 ,-0.0585755,-0.0540268,-0.0858347,-0.029,-0.0628321,-0.207444,-0.27249 58,-0.094642,0.1761231,-0.0728501,-0.6283819,0.1282896,0.1355898,0.128 245,-0.7984043,0.0842867,0.0019613,-0.0035525,0.017702,0.3429475,0.046 0068,-0.032904,0.0460198,0.2819934|Polar=16.7071162,0.5383718,14.54017 35,-1.0036737,-1.0002736,15.8661387|PolarDeriv=-5.7580487,-0.6043641,2 .0439655,1.1223507,0.736303,1.0671048,0.010242,1.865664,-4.8935714,0.3 034122,1.1292421,2.2012363,-0.0214273,0.3036841,1.9523065,1.4628912,2. 6432526,3.0637638,8.7755504,0.3551506,0.2087215,-0.6593991,-0.1589791, 0.4194408,0.2014091,2.0733994,0.7276691,-0.1672654,-0.4007158,-0.68125 82,-0.3736835,-0.1673648,0.2625707,2.2950024,-0.324658,-0.3478361,-0.7 809194,2.574956,-1.3041043,-0.3675089,-0.1884592,-0.7218942,0.4583836, -1.5537399,8.978634,-0.0338311,-1.1605201,0.307986,0.3013345,-0.035017 ,-0.9949444,-0.9829459,2.5273263,-0.6628247,-0.7797451,-1.1155873,-1.0 730567,-2.349248,-0.3413359,-0.9524267,-0.5040832,-1.188389,-2.3449665 ,-0.276702,-2.6494549,-1.4038143,-0.2153874,-0.275494,-0.70796,-1.3468 673,-2.4917525,-7.9503251,6.5201681,0.1591427,0.4441519,-0.2979579,-0. 7787897,1.4771047,0.0379214,0.4377053,-1.8804142,0.1402127,2.5817512,- 0.536933,-0.0724017,0.139634,-0.4706169,0.252799,-2.1764173,4.970887,- 7.9770054,-1.3692978,-0.319678,2.5517632,0.7312608,-1.2893293,-0.20387 29,-1.6346397,-0.5873511,0.0341736,0.4996975,0.1127832,0.3815654,0.034 5577,-0.041356,-1.6808795,-0.177751,0.9263352|HyperPolar=8.6430077,-1. 0017078,-11.8174341,42.0744649,1.89198,-3.4718227,-18.658186,-7.213611 ,-4.8204428,-50.7339664|PG=C01 [X(C1H4O1)]|NImag=0||0.61111763,-0.0091 1562,0.54537239,0.01697114,0.03142941,0.50373359,-0.32047403,-0.002743 26,0.00502930,0.34543712,0.00311367,-0.05254979,-0.00199052,0.00605552 ,0.05200920,-0.00587995,-0.00199116,-0.04991033,-0.01119002,-0.0059355 0,0.05987423,-0.08761690,0.08145696,0.00020199,-0.00976396,0.03175916, 0.00120067,0.08326857,0.08093477,-0.26402322,-0.00581874,0.00042282,0. 00212301,-0.00137280,-0.08847696,0.29114676,0.00273965,-0.00736212,-0. 05303730,-0.00123661,-0.00042489,0.00124708,-0.00197409,-0.00604668,0. 05990796,-0.08758069,-0.04514151,-0.06775547,-0.00975711,-0.01854599,- 0.02581273,0.00550198,0.00767421,0.00950456,0.08322789,-0.04696658,-0. 12349663,-0.10051006,0.00079490,0.00068260,0.00052063,-0.01215378,-0.0 1549237,-0.02407326,0.05049372,0.12491166,-0.06592135,-0.09896887,-0.1 9359681,-0.00103735,-0.00042428,0.00268008,-0.00114630,-0.00288914,0.0 0237508,0.07262381,0.10413883,0.22618338,-0.10404656,-0.02789711,0.051 95664,-0.00770412,-0.02067727,0.03850648,0.00740289,-0.00099265,-0.007 39120,0.00740270,0.00670541,-0.00324704,0.59344816,-0.00423754,-0.1019 7979,0.07248282,-0.00397154,-0.00105991,0.00531512,-0.01130549,-0.0140 7917,0.03864863,0.00415511,0.01271154,-0.00182166,0.03776067,0.1169741 3,0.00791315,0.07249707,-0.19802921,0.00739926,0.00531477,-0.00810113, 0.00250707,0.01592312,-0.01169169,0.01080855,0.02090300,-0.03847810,-0 .07054399,-0.13127437,0.29092469,-0.01139945,0.00344054,-0.00640360,0. 00226210,-0.00170510,0.00317556,0.00120742,0.00043781,-0.00164231,0.00 120523,0.00112634,-0.00127176,-0.49650307,-0.02240122,0.04191595,0.503 22777,-0.02372870,-0.00332295,0.00440709,-0.00055844,-0.00120511,0.003 46372,-0.00127989,0.00032498,-0.00074167,0.00136446,0.00068319,-0.0000 3488,0.00510095,-0.01256680,0.01663640,0.01910163,0.01608668,0.0441773 6,0.00439568,-0.00915994,0.00103542,0.00346042,-0.00578992,-0.00078935 ,0.00020424,0.00119886,0.00063129,-0.00097914,0.00083638,-0.00928089,0 .01664946,-0.03462456,-0.03577384,-0.02373066,0.04753917||-0.00003675, -0.00005530,0.00010018,-0.00006072,-0.00000684,0.00001626,0.00000920,0 .00007546,-0.00002379,0.00000924,-0.00002212,-0.00007499,0.00003485,-0 .00002343,0.00003815,0.00004418,0.00003223,-0.00005581|||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 01:38:09 2010.