Entering Gaussian System, Link 0=g03 Input=a00020.gjf Output=a00020.log Initial command: l1.exe .\gxx.inp a00020.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3692. 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; ------------------------------------ cis-2-Buten-1-ol(cis-Crotyl alcohol) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64957 0.25692 -0.39231 H 1.71331 0.34056 -0.61595 C -0.06726 1.38182 -0.27168 H 0.45917 2.32668 -0.41374 C 0.17572 -1.16077 -0.23118 H -0.88534 -1.20523 0.05373 H 0.27743 -1.7053 -1.1778 C -1.53494 1.52167 0.02359 H -1.69531 2.18025 0.88749 H -2.05775 1.98676 -0.82325 H -2.02493 0.56627 0.22961 O 0.98727 -1.88736 0.69523 H 0.97677 -1.38899 1.52765 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 0.649569 0.256922 -0.392311 2 1 0 1.713308 0.340555 -0.615954 3 6 0 -0.067262 1.381817 -0.271683 4 1 0 0.459175 2.326678 -0.413743 5 6 0 0.175716 -1.160766 -0.231184 6 1 0 -0.885338 -1.205229 0.053735 7 1 0 0.277432 -1.705301 -1.177796 8 6 0 -1.534944 1.521671 0.023587 9 1 0 -1.695308 2.180251 0.887486 10 1 0 -2.057747 1.986756 -0.823253 11 1 0 -2.024932 0.566268 0.229611 12 8 0 0.987271 -1.887357 0.695226 13 1 0 0.976769 -1.388990 1.527648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090207 0.000000 3 C 1.339323 2.091215 0.000000 4 H 2.078604 2.357631 1.090908 0.000000 5 C 1.503442 2.183164 2.554487 3.503704 0.000000 6 H 2.166283 3.096917 2.732755 3.807967 1.099541 7 H 2.146111 2.561822 3.235761 4.107756 1.096785 8 C 2.558253 3.514995 1.503607 2.194494 3.191667 9 H 3.291735 4.154934 2.152139 2.521197 3.989304 10 H 3.241542 4.119929 2.152257 2.572575 3.904586 11 H 2.763229 3.839319 2.179194 3.111869 2.835106 12 O 2.427903 2.685129 3.568536 4.389395 1.429963 13 H 2.549966 2.851113 3.464818 4.224108 1.946089 6 7 8 9 10 6 H 0.000000 7 H 1.766005 0.000000 8 C 2.803370 3.891193 0.000000 9 H 3.579478 4.822303 1.098073 0.000000 10 H 3.511754 4.382927 1.098529 1.759384 0.000000 11 H 2.113719 3.527280 1.093311 1.773807 1.768441 12 O 2.093675 2.011275 4.293500 4.876333 5.156226 13 H 2.381938 2.812214 4.128298 4.504362 5.111818 11 12 13 11 H 0.000000 12 O 3.912856 0.000000 13 H 3.810267 0.970260 0.000000 Stoichiometry C4H8O Framework group C1[X(C4H8O)] Deg. of freedom 33 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 -0.051783 0.783965 0.156760 2 1 0 -0.479748 1.785604 0.110736 3 6 0 1.254324 0.635935 -0.100059 4 1 0 1.821992 1.537365 -0.335127 5 6 0 -1.053845 -0.286497 0.488907 6 1 0 -0.601472 -1.288416 0.466371 7 1 0 -1.450067 -0.135399 1.500399 8 6 0 2.065585 -0.630016 -0.092375 9 1 0 2.599457 -0.753839 -1.043907 10 1 0 2.833350 -0.593219 0.692448 11 1 0 1.462538 -1.526010 0.077501 12 8 0 -2.199743 -0.220930 -0.363977 13 1 0 -1.873786 -0.278969 -1.276001 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4257849 2.5445510 2.3328245 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.097856357769 1.481480004274 0.296233551937 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 -0.097856357769 1.481480004274 0.296233551937 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 -0.097856357769 1.481480004274 0.296233551937 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.097856357769 1.481480004274 0.296233551937 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.906592453590 3.374303002513 0.209261518320 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 -0.906592453590 3.374303002513 0.209261518320 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 2.370328796553 1.201742301481 -0.189084698664 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 2.370328796553 1.201742301481 -0.189084698664 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 2.370328796553 1.201742301481 -0.189084698664 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 2.370328796553 1.201742301481 -0.189084698664 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 3.443065466912 2.905197952619 -0.633297412482 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 3.443065466912 2.905197952619 -0.633297412482 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 -1.991478322358 -0.541401155626 0.923900383595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 -1.991478322358 -0.541401155626 0.923900383595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 -1.991478322358 -0.541401155626 0.923900383595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 -1.991478322358 -0.541401155626 0.923900383595 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -1.136617836440 -2.434754330840 0.881313811320 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -1.136617836440 -2.434754330840 0.881313811320 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.740228583865 -0.255866916040 2.835343271608 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.740228583865 -0.255866916040 2.835343271608 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 3.903389355237 -1.190557190482 -0.174564009796 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 C8 Shell 22 SP 3 bf 55 - 58 3.903389355237 -1.190557190482 -0.174564009796 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 C8 Shell 23 SP 1 bf 59 - 62 3.903389355237 -1.190557190482 -0.174564009796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 3.903389355237 -1.190557190482 -0.174564009796 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 4.912262718098 -1.424549150655 -1.972698155075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 4.912262718098 -1.424549150655 -1.972698155075 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 5.354256348560 -1.121022023349 1.308536715725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 5.354256348560 -1.121022023349 1.308536715725 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 2.763795867392 -2.883740783117 0.146455847273 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 2.763795867392 -2.883740783117 0.146455847273 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 31 S 6 bf 75 - 75 -4.156912460648 -0.417497059653 -0.687816756649 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 O12 Shell 32 SP 3 bf 76 - 79 -4.156912460648 -0.417497059653 -0.687816756649 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 O12 Shell 33 SP 1 bf 80 - 83 -4.156912460648 -0.417497059653 -0.687816756649 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 34 D 1 bf 84 - 89 -4.156912460648 -0.417497059653 -0.687816756649 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 -3.540942671859 -0.527175031779 -2.411292905926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 -3.540942671859 -0.527175031779 -2.411292905926 0.1612777588D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.427925570 A.U. after 13 cycles Convg = 0.9111D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.99D-15 Conv= 1.00D-12. Inverted reduced A of dimension 212 with in-core refinement. Isotropic polarizability for W= 0.000000 46.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13819 -10.22908 -10.19310 -10.18693 -10.18228 Alpha occ. eigenvalues -- -1.00884 -0.79417 -0.71414 -0.65233 -0.54197 Alpha occ. eigenvalues -- -0.50514 -0.45432 -0.43034 -0.42609 -0.41156 Alpha occ. eigenvalues -- -0.37738 -0.35033 -0.32467 -0.27043 -0.24619 Alpha virt. eigenvalues -- 0.01513 0.09184 0.10885 0.11556 0.14785 Alpha virt. eigenvalues -- 0.16190 0.17751 0.18586 0.20955 0.22400 Alpha virt. eigenvalues -- 0.23874 0.32513 0.44938 0.49402 0.51715 Alpha virt. eigenvalues -- 0.52452 0.58541 0.60054 0.62122 0.63725 Alpha virt. eigenvalues -- 0.67745 0.69863 0.73271 0.77664 0.78869 Alpha virt. eigenvalues -- 0.82181 0.86110 0.87759 0.88817 0.89930 Alpha virt. eigenvalues -- 0.91366 0.93170 0.97793 1.01640 1.02465 Alpha virt. eigenvalues -- 1.10918 1.14953 1.22813 1.32600 1.34261 Alpha virt. eigenvalues -- 1.42114 1.50451 1.51467 1.60357 1.62547 Alpha virt. eigenvalues -- 1.74401 1.80429 1.84933 1.86989 1.93965 Alpha virt. eigenvalues -- 2.01086 2.03131 2.06640 2.10873 2.20888 Alpha virt. eigenvalues -- 2.27558 2.29812 2.33341 2.38732 2.46770 Alpha virt. eigenvalues -- 2.50048 2.51230 2.59196 2.81289 2.83853 Alpha virt. eigenvalues -- 3.00551 3.71807 4.09266 4.22469 4.31898 Alpha virt. eigenvalues -- 4.50296 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13819 -10.22908 -10.19310 -10.18693 -10.18228 1 1 C 1S 0.00001 0.00259 0.03821 -0.00235 0.99205 2 2S 0.00011 -0.00018 0.00125 -0.00019 0.04949 3 2PX 0.00000 0.00011 -0.00039 -0.00005 0.00003 4 2PY -0.00003 0.00023 0.00012 0.00007 -0.00016 5 2PZ 0.00002 -0.00005 0.00006 0.00000 -0.00004 6 3S -0.00019 0.00460 0.00549 0.00000 -0.01590 7 3PX -0.00013 -0.00277 0.00238 0.00070 -0.00136 8 3PY 0.00046 -0.00298 -0.00151 0.00069 0.00199 9 3PZ -0.00011 0.00086 -0.00029 -0.00023 0.00017 10 4XX -0.00006 -0.00030 -0.00069 0.00010 -0.00897 11 4YY -0.00003 -0.00024 -0.00060 0.00001 -0.00936 12 4ZZ 0.00001 -0.00022 -0.00056 -0.00004 -0.00951 13 4XY -0.00003 -0.00015 -0.00004 0.00004 0.00000 14 4XZ -0.00004 0.00003 0.00004 -0.00004 -0.00013 15 4YZ 0.00002 0.00004 0.00002 -0.00002 -0.00003 16 2 H 1S 0.00000 -0.00011 0.00000 -0.00004 -0.00035 17 2S -0.00025 0.00053 0.00049 0.00005 0.00163 18 3 C 1S 0.00000 -0.00003 0.99184 -0.02050 -0.03879 19 2S -0.00001 -0.00008 0.04923 -0.00122 -0.00257 20 2PX -0.00001 0.00008 0.00004 -0.00008 0.00043 21 2PY 0.00001 0.00004 -0.00014 0.00026 0.00003 22 2PZ 0.00003 -0.00001 0.00003 -0.00002 -0.00009 23 3S 0.00029 0.00034 -0.01537 0.00433 0.00678 24 3PX -0.00001 -0.00080 0.00133 0.00159 -0.00276 25 3PY -0.00021 0.00121 0.00161 -0.00285 -0.00100 26 3PZ 0.00002 0.00003 -0.00052 0.00006 0.00064 27 4XX 0.00000 0.00006 -0.00902 -0.00006 -0.00002 28 4YY 0.00000 0.00001 -0.00932 -0.00014 0.00010 29 4ZZ 0.00000 -0.00007 -0.00950 0.00004 0.00017 30 4XY -0.00001 -0.00006 -0.00010 0.00020 0.00008 31 4XZ -0.00001 -0.00003 -0.00010 0.00000 0.00005 32 4YZ 0.00001 0.00001 -0.00001 -0.00001 0.00000 33 4 H 1S 0.00001 -0.00007 -0.00035 -0.00007 0.00002 34 2S 0.00003 -0.00002 0.00164 0.00035 0.00034 35 5 C 1S 0.00000 0.99305 -0.00009 0.00004 -0.00283 36 2S 0.00020 0.04948 -0.00004 -0.00011 -0.00024 37 2PX -0.00033 -0.00042 -0.00008 -0.00004 -0.00012 38 2PY 0.00005 0.00009 -0.00006 0.00004 -0.00013 39 2PZ -0.00017 -0.00033 0.00003 0.00000 0.00013 40 3S -0.00153 -0.01877 -0.00070 0.00127 0.00339 41 3PX 0.00129 -0.00093 -0.00039 0.00032 0.00211 42 3PY -0.00011 -0.00145 0.00009 0.00003 0.00049 43 3PZ 0.00023 0.00031 0.00004 -0.00008 -0.00044 44 4XX 0.00021 -0.00885 -0.00002 -0.00009 -0.00024 45 4YY 0.00004 -0.00889 0.00002 -0.00003 -0.00035 46 4ZZ 0.00010 -0.00882 -0.00005 -0.00008 -0.00009 47 4XY 0.00001 -0.00009 -0.00001 0.00000 -0.00020 48 4XZ 0.00015 0.00007 -0.00001 0.00000 -0.00002 49 4YZ -0.00002 0.00005 -0.00001 0.00000 0.00012 50 6 H 1S 0.00001 -0.00004 0.00000 -0.00004 -0.00014 51 2S -0.00007 0.00296 0.00025 -0.00050 -0.00058 52 7 H 1S 0.00014 0.00008 0.00003 -0.00003 -0.00013 53 2S 0.00025 0.00298 -0.00001 -0.00005 0.00054 54 8 C 1S 0.00000 -0.00010 0.02034 0.99271 0.00155 55 2S 0.00002 -0.00013 0.00084 0.05005 0.00005 56 2PX 0.00000 0.00003 0.00020 0.00002 0.00005 57 2PY 0.00000 0.00004 -0.00020 0.00005 -0.00007 58 2PZ 0.00002 -0.00001 0.00000 -0.00001 -0.00001 59 3S -0.00020 0.00153 0.00344 -0.01800 -0.00099 60 3PX 0.00008 -0.00034 -0.00182 0.00060 0.00054 61 3PY -0.00009 0.00016 0.00111 -0.00101 0.00001 62 3PZ -0.00006 0.00001 0.00013 0.00000 -0.00005 63 4XX 0.00000 -0.00008 -0.00034 -0.00915 -0.00001 64 4YY 0.00000 -0.00003 -0.00065 -0.00914 0.00005 65 4ZZ 0.00001 -0.00007 -0.00027 -0.00913 -0.00006 66 4XY 0.00001 0.00000 0.00018 0.00005 -0.00001 67 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 68 4YZ 0.00000 -0.00001 0.00003 -0.00001 -0.00001 69 9 H 1S 0.00000 -0.00004 -0.00014 -0.00001 0.00004 70 2S -0.00004 -0.00004 0.00047 0.00275 -0.00002 71 10 H 1S 0.00001 -0.00004 -0.00016 0.00000 0.00003 72 2S 0.00003 -0.00004 0.00056 0.00275 -0.00006 73 11 H 1S 0.00002 -0.00002 -0.00015 -0.00007 0.00002 74 2S -0.00003 -0.00059 -0.00044 0.00292 0.00035 75 12 O 1S 0.99280 -0.00013 0.00001 0.00000 -0.00003 76 2S 0.02603 -0.00032 0.00002 -0.00001 -0.00019 77 2PX 0.00093 -0.00009 0.00002 0.00000 -0.00007 78 2PY -0.00010 0.00001 -0.00001 0.00000 -0.00002 79 2PZ -0.00041 -0.00012 -0.00001 0.00000 -0.00006 80 3S 0.01130 0.00300 -0.00011 -0.00001 0.00059 81 3PX 0.00023 0.00045 -0.00001 -0.00004 0.00029 82 3PY 0.00000 0.00009 0.00004 0.00002 0.00010 83 3PZ 0.00040 0.00050 0.00002 -0.00001 0.00042 84 4XX -0.00799 -0.00056 0.00003 -0.00001 -0.00003 85 4YY -0.00790 -0.00014 0.00004 -0.00001 -0.00013 86 4ZZ -0.00794 -0.00041 0.00002 -0.00001 -0.00008 87 4XY 0.00001 0.00001 0.00000 0.00001 0.00010 88 4XZ -0.00001 -0.00037 0.00002 0.00001 0.00005 89 4YZ 0.00000 0.00007 0.00001 0.00000 -0.00003 90 13 H 1S 0.00041 0.00001 0.00001 0.00001 -0.00013 91 2S -0.00107 0.00040 0.00003 -0.00003 0.00051 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.00884 -0.79417 -0.71414 -0.65233 -0.54197 1 1 C 1S -0.01822 -0.12775 0.09501 0.06504 0.08998 2 2S 0.03214 0.24633 -0.18721 -0.12639 -0.18326 3 2PX -0.01910 0.06635 0.05954 -0.14445 0.13965 4 2PY -0.01413 -0.02701 0.02661 -0.08283 -0.02076 5 2PZ -0.00005 -0.00920 -0.01962 0.04890 -0.01678 6 3S 0.02534 0.16714 -0.13072 -0.11831 -0.17751 7 3PX -0.00736 0.00710 0.02256 -0.02358 0.05369 8 3PY -0.00671 0.00602 -0.00883 -0.01752 -0.01855 9 3PZ -0.00253 -0.00199 -0.00573 0.01173 -0.00183 10 4XX 0.00259 0.00511 0.00167 -0.00236 0.01073 11 4YY 0.00146 -0.00146 -0.00408 0.00605 -0.00623 12 4ZZ -0.00203 -0.01196 0.00806 0.00631 0.00760 13 4XY 0.00327 -0.00191 -0.00445 0.00732 0.00534 14 4XZ -0.00070 -0.00438 0.00292 0.00027 -0.00238 15 4YZ -0.00045 -0.00143 0.00317 -0.00189 0.00049 16 2 H 1S 0.00715 0.05998 -0.06257 -0.05509 -0.11460 17 2S 0.00247 0.00550 -0.01038 -0.01979 -0.05303 18 3 C 1S -0.00391 -0.14387 -0.03416 0.08660 -0.09917 19 2S 0.00815 0.27838 0.06706 -0.17303 0.20517 20 2PX -0.00488 -0.04826 0.11658 0.10221 0.12340 21 2PY -0.00111 -0.02388 -0.06571 -0.10210 0.07474 22 2PZ 0.00081 0.01435 -0.01603 -0.00597 -0.03197 23 3S 0.00263 0.19015 0.04442 -0.14096 0.19105 24 3PX 0.00088 0.00325 0.03212 0.01049 0.05199 25 3PY 0.00423 -0.00016 -0.00873 -0.03099 0.03366 26 3PZ 0.00003 -0.00085 -0.00494 0.00147 -0.01526 27 4XX 0.00020 0.00469 -0.00492 -0.00246 -0.00741 28 4YY -0.00030 0.00036 0.00855 0.00581 0.00328 29 4ZZ -0.00028 -0.01383 -0.00354 0.00737 -0.00750 30 4XY 0.00013 -0.00251 -0.00559 -0.00419 0.00921 31 4XZ -0.00018 -0.00442 0.00132 0.00296 -0.00161 32 4YZ -0.00001 -0.00184 -0.00075 0.00109 -0.00363 33 4 H 1S 0.00079 0.07109 0.02667 -0.07488 0.15282 34 2S -0.00193 0.01004 0.00579 -0.02345 0.07744 35 5 C 1S -0.07593 -0.05674 0.10932 -0.11965 -0.03173 36 2S 0.14443 0.10883 -0.21799 0.24623 0.06791 37 2PX -0.07578 0.06104 -0.05234 -0.01892 -0.15409 38 2PY 0.00701 0.03095 -0.03797 -0.03638 -0.13580 39 2PZ -0.06515 0.00579 -0.02601 0.05421 0.05682 40 3S 0.05224 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0.00691 0.01544 -0.01652 61 3PY 0.00040 0.00597 -0.00416 -0.01537 0.05631 62 3PZ -0.00097 0.00120 -0.00126 -0.00050 -0.00297 63 4XX 0.00022 0.00133 -0.00120 -0.00049 -0.00259 64 4YY 0.00013 0.00311 -0.00033 -0.00479 0.00738 65 4ZZ 0.00001 -0.00260 0.00087 0.00307 -0.00395 66 4XY -0.00022 -0.00408 0.00169 0.00679 -0.00911 67 4XZ -0.00005 -0.00035 0.00021 -0.00014 0.00057 68 4YZ 0.00000 -0.00004 -0.00025 -0.00014 -0.00005 69 9 H 1S 0.00021 0.05152 0.09299 0.07284 -0.05067 70 2S -0.00054 0.00782 0.02304 0.02451 -0.02463 71 10 H 1S 0.00031 0.05176 0.09247 0.07302 -0.05321 72 2S 0.00059 0.00732 0.02272 0.02482 -0.02678 73 11 H 1S 0.00097 0.05500 0.08376 0.07884 -0.08713 74 2S -0.00016 0.01059 0.01412 0.03454 -0.04613 75 12 O 1S -0.20109 0.03276 -0.04473 0.03447 -0.00915 76 2S 0.44653 -0.07406 0.10201 -0.08017 0.02165 77 2PX 0.11084 0.00872 -0.03529 0.05087 0.01194 78 2PY -0.00973 0.00652 -0.00960 -0.00785 -0.04901 79 2PZ -0.03237 0.03357 -0.09580 0.15895 0.21279 80 3S 0.43016 -0.08594 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0.04937 0.03287 0.03204 72 2S 0.02829 0.00013 0.03136 0.01128 0.03025 73 11 H 1S 0.03094 0.06458 0.00238 0.03556 0.02044 74 2S 0.01812 0.03922 0.00138 0.00957 0.01853 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00001 81 3PX 0.00000 0.00000 0.00000 0.00004 0.00006 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00003 0.00004 61 62 63 64 65 61 3PY 0.09219 62 3PZ 0.00000 0.08637 63 4XX 0.00000 0.00000 0.00046 64 4YY 0.00000 0.00000 -0.00005 0.00134 65 4ZZ 0.00000 0.00000 0.00009 -0.00024 0.00112 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S 0.00074 0.04778 -0.00029 -0.00094 0.00383 70 2S 0.00060 0.04732 -0.00053 -0.00218 0.00356 71 10 H 1S 0.00009 0.03212 0.00128 -0.00093 0.00133 72 2S 0.00012 0.03171 0.00169 -0.00234 0.00135 73 11 H 1S 0.04295 0.00155 -0.00024 0.00290 -0.00082 74 2S 0.03997 0.00137 -0.00058 0.00328 -0.00199 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 66 67 68 69 70 66 4XY 0.00117 67 4XZ 0.00000 0.00156 68 4YZ 0.00000 0.00000 0.00032 69 9 H 1S 0.00003 0.00289 0.00017 0.21131 70 2S 0.00001 0.00067 0.00005 0.10779 0.14241 71 10 H 1S 0.00002 0.00398 0.00000 -0.00040 -0.00686 72 2S 0.00000 0.00090 0.00000 -0.00674 -0.02080 73 11 H 1S 0.00338 0.00011 0.00027 -0.00042 -0.00617 74 2S 0.00068 0.00002 0.00005 -0.00583 -0.01542 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 71 72 73 74 75 71 10 H 1S 0.21072 72 2S 0.10664 0.13983 73 11 H 1S -0.00041 -0.00612 0.21256 74 2S -0.00602 -0.01621 0.10380 0.13393 75 12 O 1S 0.00000 0.00000 0.00000 0.00000 2.07517 76 2S 0.00000 0.00000 0.00000 0.00000 -0.04139 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00004 -0.03995 81 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 82 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00038 86 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00072 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00105 91 2S 0.00000 0.00000 0.00000 -0.00006 0.00125 76 77 78 79 80 76 2S 0.50614 77 2PX 0.00000 0.64100 78 2PY 0.00000 0.00000 0.83232 79 2PZ 0.00000 0.00000 0.00000 0.54233 80 3S 0.43546 0.00000 0.00000 0.00000 0.73164 81 3PX 0.00000 0.21296 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.31500 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.14135 0.00000 84 4XX -0.00420 0.00000 0.00000 0.00000 -0.01538 85 4YY -0.00553 0.00000 0.00000 0.00000 -0.00732 86 4ZZ 0.00686 0.00000 0.00000 0.00000 0.00576 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.01827 0.01114 0.00035 0.07800 0.00335 91 2S -0.01591 0.00307 0.00014 0.02522 -0.06673 81 82 83 84 85 81 3PX 0.28464 82 3PY 0.00000 0.47605 83 3PZ 0.00000 0.00000 0.14717 84 4XX 0.00000 0.00000 0.00000 0.00358 85 4YY 0.00000 0.00000 0.00000 -0.00003 0.00051 86 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00008 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.01691 0.00047 0.08449 0.00122 -0.00064 91 2S 0.00775 0.00031 0.04380 0.00139 -0.00006 86 87 88 89 90 86 4ZZ 0.00226 87 4XY 0.00000 0.00160 88 4XZ 0.00000 0.00000 0.00195 89 4YZ 0.00000 0.00000 0.00000 0.00038 90 13 H 1S 0.00904 0.00002 0.00381 0.00009 0.19804 91 2S 0.00451 0.00000 0.00041 0.00001 0.06850 91 91 2S 0.07596 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.70796 3 2PX 0.75924 4 2PY 0.71808 5 2PZ 0.58009 6 3S 0.52738 7 3PX 0.18755 8 3PY 0.23284 9 3PZ 0.42654 10 4XX 0.00145 11 4YY 0.00778 12 4ZZ -0.02276 13 4XY 0.01283 14 4XZ 0.00668 15 4YZ 0.00132 16 2 H 1S 0.53110 17 2S 0.33585 18 3 C 1S 1.99185 19 2S 0.70915 20 2PX 0.75935 21 2PY 0.71573 22 2PZ 0.56637 23 3S 0.51530 24 3PX 0.20439 25 3PY 0.20137 26 3PZ 0.41940 27 4XX 0.00220 28 4YY 0.00479 29 4ZZ -0.02294 30 4XY 0.01451 31 4XZ 0.00678 32 4YZ 0.00280 33 4 H 1S 0.53337 34 2S 0.33859 35 5 C 1S 1.99199 36 2S 0.68853 37 2PX 0.64312 38 2PY 0.73332 39 2PZ 0.67774 40 3S 0.54235 41 3PX 0.19565 42 3PY 0.26600 43 3PZ 0.27759 44 4XX 0.00075 45 4YY 0.00304 46 4ZZ 0.00693 47 4XY 0.01770 48 4XZ 0.01663 49 4YZ 0.00489 50 6 H 1S 0.53859 51 2S 0.33502 52 7 H 1S 0.53414 53 2S 0.31125 54 8 C 1S 1.99184 55 2S 0.67649 56 2PX 0.71512 57 2PY 0.70685 58 2PZ 0.71484 59 3S 0.64024 60 3PX 0.35555 61 3PY 0.30620 62 3PZ 0.35603 63 4XX -0.00032 64 4YY 0.00152 65 4ZZ 0.00432 66 4XY 0.00921 67 4XZ 0.01116 68 4YZ 0.00256 69 9 H 1S 0.52374 70 2S 0.31914 71 10 H 1S 0.52233 72 2S 0.31547 73 11 H 1S 0.52746 74 2S 0.31657 75 12 O 1S 1.99250 76 2S 0.90361 77 2PX 0.93764 78 2PY 1.15220 79 2PZ 0.82323 80 3S 0.97780 81 3PX 0.58533 82 3PY 0.77590 83 3PZ 0.43957 84 4XX 0.00041 85 4YY -0.01330 86 4ZZ 0.02633 87 4XY 0.00344 88 4XZ 0.00914 89 4YZ 0.00101 90 13 H 1S 0.47991 91 2S 0.13490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.936477 0.357103 0.662235 -0.030420 0.385497 -0.050313 2 H 0.357103 0.600943 -0.035599 -0.010530 -0.056711 0.006092 3 C 0.662235 -0.035599 4.850903 0.360306 -0.032554 -0.003309 4 H -0.030420 -0.010530 0.360306 0.606424 0.005507 -0.000064 5 C 0.385497 -0.056711 -0.032554 0.005507 4.832781 0.355814 6 H -0.050313 0.006092 -0.003309 -0.000064 0.355814 0.638893 7 H -0.036271 -0.003450 0.001377 -0.000209 0.375914 -0.045004 8 C -0.038641 0.006238 0.378595 -0.061338 -0.016980 0.002200 9 H -0.000077 -0.000145 -0.030226 -0.001569 0.000542 0.000024 10 H -0.000287 -0.000155 -0.031340 -0.000708 0.000165 -0.000330 11 H -0.006287 0.000012 -0.032483 0.004690 0.002701 0.008105 12 O -0.041885 0.003662 0.001369 -0.000080 0.246847 -0.033904 13 H 0.001731 -0.000514 0.001771 -0.000049 -0.033290 -0.004585 7 8 9 10 11 12 1 C -0.036271 -0.038641 -0.000077 -0.000287 -0.006287 -0.041885 2 H -0.003450 0.006238 -0.000145 -0.000155 0.000012 0.003662 3 C 0.001377 0.378595 -0.030226 -0.031340 -0.032483 0.001369 4 H -0.000209 -0.061338 -0.001569 -0.000708 0.004690 -0.000080 5 C 0.375914 -0.016980 0.000542 0.000165 0.002701 0.246847 6 H -0.045004 0.002200 0.000024 -0.000330 0.008105 -0.033904 7 H 0.587253 0.000497 -0.000022 0.000047 -0.000326 -0.042571 8 C 0.000497 5.112699 0.367714 0.370144 0.370301 0.000128 9 H -0.000022 0.367714 0.569304 -0.034797 -0.027844 0.000007 10 H 0.000047 0.370144 -0.034797 0.563825 -0.028761 -0.000005 11 H -0.000326 0.370301 -0.027844 -0.028761 0.554094 -0.000107 12 O -0.042571 0.000128 0.000007 -0.000005 -0.000107 8.250719 13 H 0.008157 0.000054 -0.000033 0.000005 -0.000065 0.230634 13 1 C 0.001731 2 H -0.000514 3 C 0.001771 4 H -0.000049 5 C -0.033290 6 H -0.004585 7 H 0.008157 8 C 0.000054 9 H -0.000033 10 H 0.000005 11 H -0.000065 12 O 0.230634 13 H 0.410997 Mulliken atomic charges: 1 1 C -0.138858 2 H 0.133055 3 C -0.091043 4 H 0.128041 5 C -0.066234 6 H 0.126383 7 H 0.154608 8 C -0.491612 9 H 0.157122 10 H 0.162196 11 H 0.155969 12 O -0.614814 13 H 0.385187 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005803 2 H 0.000000 3 C 0.036998 4 H 0.000000 5 C 0.214757 6 H 0.000000 7 H 0.000000 8 C -0.016325 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.229627 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.091509 2 H -0.004019 3 C 0.069294 4 H -0.018718 5 C 0.541592 6 H -0.075394 7 H -0.054831 8 C 0.048831 9 H -0.021348 10 H -0.019233 11 H -0.007542 12 O -0.606541 13 H 0.239418 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.095528 2 H 0.000000 3 C 0.050576 4 H 0.000000 5 C 0.411367 6 H 0.000000 7 H 0.000000 8 C 0.000708 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.367123 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.7861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9104 Y= -0.2082 Z= -0.5651 Tot= 2.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8630 YY= -30.7690 ZZ= -29.3899 XY= -0.3527 XZ= 0.3951 YZ= 0.1105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8557 YY= 1.2383 ZZ= 2.6174 XY= -0.3527 XZ= 0.3951 YZ= 0.1105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4288 YYY= 0.6532 ZZZ= -5.2826 XYY= -2.3084 XXY= 1.5062 XXZ= -2.0722 XZZ= -8.8554 YZZ= -2.2707 YYZ= -1.0558 XYZ= -1.1473 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.8714 YYYY= -120.5973 ZZZZ= -60.3929 XXXY= -0.4958 XXXZ= 5.0117 YYYX= 2.8281 YYYZ= -0.5554 ZZZX= 9.1042 ZZZY= 1.9250 XXYY= -108.6550 XXZZ= -83.8933 YYZZ= -33.5380 XXYZ= 0.6198 YYXZ= 0.4698 ZZXY= 1.0167 N-N= 1.704325169096D+02 E-N=-8.817393167764D+02 KE= 2.302384681702D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13819 29.02950 2 (A)--O -10.22908 15.88690 3 (A)--O -10.19310 15.88079 4 (A)--O -10.18693 15.88214 5 (A)--O -10.18228 15.88089 6 (A)--O -1.00884 2.49162 7 (A)--O -0.79417 1.51078 8 (A)--O -0.71414 1.51292 9 (A)--O -0.65233 1.52268 10 (A)--O -0.54197 1.41011 11 (A)--O -0.50514 1.22038 12 (A)--O -0.45432 1.40734 13 (A)--O -0.43034 1.32713 14 (A)--O -0.42609 1.25075 15 (A)--O -0.41156 1.06686 16 (A)--O -0.37738 1.18400 17 (A)--O -0.35033 1.39417 18 (A)--O -0.32467 1.91923 19 (A)--O -0.27043 1.90902 20 (A)--O -0.24619 1.43202 21 (A)--V 0.01513 1.39502 22 (A)--V 0.09184 1.09935 23 (A)--V 0.10885 1.07859 24 (A)--V 0.11556 1.04272 25 (A)--V 0.14785 0.96545 26 (A)--V 0.16190 0.98940 27 (A)--V 0.17751 0.99896 28 (A)--V 0.18586 1.23633 29 (A)--V 0.20955 1.51414 30 (A)--V 0.22400 1.50619 31 (A)--V 0.23874 1.84036 32 (A)--V 0.32513 1.60522 33 (A)--V 0.44938 1.54901 34 (A)--V 0.49402 1.91556 35 (A)--V 0.51715 1.85532 36 (A)--V 0.52452 1.83765 37 (A)--V 0.58541 2.13176 38 (A)--V 0.60054 2.36094 39 (A)--V 0.62122 2.00910 40 (A)--V 0.63725 1.82799 41 (A)--V 0.67745 2.33869 42 (A)--V 0.69863 2.10466 43 (A)--V 0.73271 2.11087 44 (A)--V 0.77664 2.68329 45 (A)--V 0.78869 2.24380 46 (A)--V 0.82181 2.81112 47 (A)--V 0.86110 2.66560 48 (A)--V 0.87759 2.75229 49 (A)--V 0.88817 2.73015 50 (A)--V 0.89930 2.57357 51 (A)--V 0.91366 2.51257 52 (A)--V 0.93170 2.65663 53 (A)--V 0.97793 2.79786 54 (A)--V 1.01640 3.20248 55 (A)--V 1.02465 2.81290 56 (A)--V 1.10918 2.52648 57 (A)--V 1.14953 2.55860 58 (A)--V 1.22813 2.26171 59 (A)--V 1.32600 2.57867 60 (A)--V 1.34261 2.53389 61 (A)--V 1.42114 2.51185 62 (A)--V 1.50451 2.64197 63 (A)--V 1.51467 2.65014 64 (A)--V 1.60357 2.73326 65 (A)--V 1.62547 2.76608 66 (A)--V 1.74401 2.99075 67 (A)--V 1.80429 2.93401 68 (A)--V 1.84933 3.13919 69 (A)--V 1.86989 3.13404 70 (A)--V 1.93965 3.24935 71 (A)--V 2.01086 3.31880 72 (A)--V 2.03131 3.27971 73 (A)--V 2.06640 3.54847 74 (A)--V 2.10873 3.65979 75 (A)--V 2.20888 3.60638 76 (A)--V 2.27558 3.62469 77 (A)--V 2.29812 3.64528 78 (A)--V 2.33341 3.66511 79 (A)--V 2.38732 3.76241 80 (A)--V 2.46770 3.81619 81 (A)--V 2.50048 4.07798 82 (A)--V 2.51230 3.85902 83 (A)--V 2.59196 3.97611 84 (A)--V 2.81289 4.62887 85 (A)--V 2.83853 4.62164 86 (A)--V 3.00551 4.83736 87 (A)--V 3.71807 10.26393 88 (A)--V 4.09266 10.16571 89 (A)--V 4.22469 10.24921 90 (A)--V 4.31898 10.21696 91 (A)--V 4.50296 10.13612 Total kinetic energy from orbitals= 2.302384681702D+02 Exact polarizability: 63.093 -2.081 41.505 -3.675 -0.828 35.287 Approx polarizability: 89.073 -3.399 54.915 -6.468 -0.814 48.650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020435 -0.000016189 0.000014270 2 1 -0.000001884 0.000012039 0.000000363 3 6 -0.000024982 0.000005884 -0.000000127 4 1 0.000012848 -0.000007072 -0.000001777 5 6 -0.000019578 0.000030465 -0.000052154 6 1 0.000004401 -0.000007025 0.000005426 7 1 -0.000009960 -0.000001885 0.000012688 8 6 -0.000017620 0.000007432 -0.000001248 9 1 0.000004742 0.000000269 0.000000046 10 1 0.000006454 -0.000003532 0.000003994 11 1 0.000004389 -0.000004910 0.000001754 12 8 0.000028080 -0.000024985 0.000025550 13 1 -0.000007325 0.000009508 -0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052154 RMS 0.000015271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) -0.000016( 14) 0.000014( 27) 2 H -0.000002( 2) 0.000012( 15) 0.000000( 28) 3 C -0.000025( 3) 0.000006( 16) 0.000000( 29) 4 H 0.000013( 4) -0.000007( 17) -0.000002( 30) 5 C -0.000020( 5) 0.000030( 18) -0.000052( 31) 6 H 0.000004( 6) -0.000007( 19) 0.000005( 32) 7 H -0.000010( 7) -0.000002( 20) 0.000013( 33) 8 C -0.000018( 8) 0.000007( 21) -0.000001( 34) 9 H 0.000005( 9) 0.000000( 22) 0.000000( 35) 10 H 0.000006( 10) -0.000004( 23) 0.000004( 36) 11 H 0.000004( 11) -0.000005( 24) 0.000002( 37) 12 O 0.000028( 12) -0.000025( 25) 0.000026( 38) 13 H -0.000007( 13) 0.000010( 26) -0.000009( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000052154 RMS 0.000015271 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.426617918 A.U. after 9 cycles Convg = 0.7234D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.12D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13443 -10.22730 -10.19524 -10.19230 -10.18387 Alpha occ. eigenvalues -- -1.00521 -0.79650 -0.71620 -0.65301 -0.54295 Alpha occ. eigenvalues -- -0.50444 -0.45541 -0.43064 -0.42679 -0.41484 Alpha occ. eigenvalues -- -0.38136 -0.35157 -0.32192 -0.26860 -0.24666 Alpha virt. eigenvalues -- 0.01370 0.09116 0.10677 0.11527 0.14625 Alpha virt. eigenvalues -- 0.15711 0.17413 0.18433 0.21050 0.22169 Alpha virt. eigenvalues -- 0.23849 0.32355 0.44738 0.49251 0.51501 Alpha virt. eigenvalues -- 0.52259 0.58547 0.59785 0.62034 0.63415 Alpha virt. eigenvalues -- 0.67593 0.69550 0.73323 0.77428 0.78867 Alpha virt. eigenvalues -- 0.82462 0.85788 0.87580 0.88693 0.89837 Alpha virt. eigenvalues -- 0.91164 0.92886 0.97509 1.02000 1.02878 Alpha virt. eigenvalues -- 1.10918 1.14981 1.22508 1.32818 1.34295 Alpha virt. eigenvalues -- 1.41959 1.50410 1.51251 1.60442 1.62789 Alpha virt. eigenvalues -- 1.74274 1.80424 1.84885 1.86926 1.93859 Alpha virt. eigenvalues -- 2.00983 2.02912 2.06495 2.11000 2.20788 Alpha virt. eigenvalues -- 2.27562 2.29353 2.33390 2.38790 2.46815 Alpha virt. eigenvalues -- 2.49964 2.51060 2.59212 2.81455 2.83850 Alpha virt. eigenvalues -- 3.00414 3.72251 4.09032 4.22248 4.31759 Alpha virt. eigenvalues -- 4.50170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934903 0.357533 0.660918 -0.029627 0.384405 -0.051324 2 H 0.357533 0.595199 -0.036395 -0.010552 -0.055029 0.006088 3 C 0.660918 -0.036395 4.858040 0.359083 -0.032697 -0.003436 4 H -0.029627 -0.010552 0.359083 0.614891 0.005490 -0.000067 5 C 0.384405 -0.055029 -0.032697 0.005490 4.830199 0.355101 6 H -0.051324 0.006088 -0.003436 -0.000067 0.355101 0.642611 7 H -0.035949 -0.003526 0.001471 -0.000212 0.376448 -0.044891 8 C -0.037891 0.006268 0.377258 -0.063277 -0.017001 0.001933 9 H -0.000181 -0.000144 -0.030817 -0.001503 0.000547 0.000041 10 H -0.000387 -0.000156 -0.032028 -0.000622 0.000178 -0.000324 11 H -0.006062 0.000017 -0.031732 0.004706 0.002884 0.008250 12 O -0.041140 0.003678 0.001427 -0.000082 0.248500 -0.033956 13 H 0.001278 -0.000557 0.001755 -0.000050 -0.033210 -0.004632 7 8 9 10 11 12 1 C -0.035949 -0.037891 -0.000181 -0.000387 -0.006062 -0.041140 2 H -0.003526 0.006268 -0.000144 -0.000156 0.000017 0.003678 3 C 0.001471 0.377258 -0.030817 -0.032028 -0.031732 0.001427 4 H -0.000212 -0.063277 -0.001503 -0.000622 0.004706 -0.000082 5 C 0.376448 -0.017001 0.000547 0.000178 0.002884 0.248500 6 H -0.044891 0.001933 0.000041 -0.000324 0.008250 -0.033956 7 H 0.581501 0.000492 -0.000022 0.000047 -0.000345 -0.042048 8 C 0.000492 5.115345 0.366926 0.368925 0.370648 0.000129 9 H -0.000022 0.366926 0.577990 -0.036411 -0.027714 0.000007 10 H 0.000047 0.368925 -0.036411 0.575492 -0.028962 -0.000005 11 H -0.000345 0.370648 -0.027714 -0.028962 0.549489 -0.000114 12 O -0.042048 0.000129 0.000007 -0.000005 -0.000114 8.241124 13 H 0.008083 0.000058 -0.000033 0.000005 -0.000068 0.230954 13 1 C 0.001278 2 H -0.000557 3 C 0.001755 4 H -0.000050 5 C -0.033210 6 H -0.004632 7 H 0.008083 8 C 0.000058 9 H -0.000033 10 H 0.000005 11 H -0.000068 12 O 0.230954 13 H 0.410511 Mulliken atomic charges: 1 1 C -0.136476 2 H 0.137578 3 C -0.092847 4 H 0.121821 5 C -0.065815 6 H 0.124604 7 H 0.158950 8 C -0.489813 9 H 0.151314 10 H 0.154247 11 H 0.159003 12 O -0.608474 13 H 0.385907 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001102 2 H 0.000000 3 C 0.028975 4 H 0.000000 5 C 0.217740 6 H 0.000000 7 H 0.000000 8 C -0.025249 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.222567 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.079229 2 H -0.000435 3 C 0.057310 4 H -0.023875 5 C 0.535419 6 H -0.077560 7 H -0.049262 8 C 0.056987 9 H -0.028585 10 H -0.028436 11 H -0.005106 12 O -0.597232 13 H 0.240005 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079664 2 H 0.000000 3 C 0.033435 4 H 0.000000 5 C 0.408597 6 H 0.000000 7 H 0.000000 8 C -0.005141 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.357227 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.9687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6071 Y= -0.1983 Z= -0.5475 Tot= 1.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1014 YY= -30.7784 ZZ= -29.3876 XY= -0.3547 XZ= 0.4046 YZ= 0.1218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0122 YY= 1.3107 ZZ= 2.7015 XY= -0.3547 XZ= 0.4046 YZ= 0.1218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1537 YYY= 0.6861 ZZZ= -5.1865 XYY= -2.6442 XXY= 1.5593 XXZ= -2.0649 XZZ= -9.1934 YZZ= -2.2477 YYZ= -1.0153 XYZ= -1.1414 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -559.7801 YYYY= -120.5796 ZZZZ= -60.3291 XXXY= 0.1639 XXXZ= 5.1227 YYYX= 2.6497 YYYZ= -0.5064 ZZZX= 9.0858 ZZZY= 1.9280 XXYY= -109.1334 XXZZ= -84.1892 YYZZ= -33.5605 XXYZ= 0.6351 YYXZ= 0.5167 ZZXY= 1.0902 N-N= 1.704325169096D+02 E-N=-8.817132422347D+02 KE= 2.302380490130D+02 Exact polarizability: 63.213 -2.058 41.514 -3.655 -0.838 35.306 Approx polarizability: 89.284 -3.372 54.924 -6.436 -0.825 48.684 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102379 0.000003326 0.000130567 2 1 0.000023599 -0.000088022 -0.000088517 3 6 -0.000326023 0.000328011 0.000086293 4 1 0.000076465 0.000115576 -0.000079429 5 6 -0.001310164 -0.000207512 -0.000424715 6 1 0.000089216 -0.000149410 0.000034820 7 1 0.000157113 0.000040011 -0.000098024 8 6 0.000016754 -0.000050529 0.000006577 9 1 0.000024007 -0.000139897 -0.000220154 10 1 0.000131032 -0.000109873 0.000232933 11 1 -0.000023586 0.000101755 -0.000033277 12 8 0.001530691 0.000278919 0.000612788 13 1 -0.000491483 -0.000122355 -0.000159862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530691 RMS 0.000377009 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.429458527 A.U. after 9 cycles Convg = 0.6976D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14198 -10.23088 -10.19097 -10.18158 -10.18072 Alpha occ. eigenvalues -- -1.01250 -0.79196 -0.71221 -0.65154 -0.54109 Alpha occ. eigenvalues -- -0.50601 -0.45319 -0.43100 -0.42574 -0.40708 Alpha occ. eigenvalues -- -0.37337 -0.34919 -0.32719 -0.27261 -0.24532 Alpha virt. eigenvalues -- 0.01650 0.09102 0.11097 0.11644 0.14867 Alpha virt. eigenvalues -- 0.16648 0.18191 0.18785 0.20856 0.22629 Alpha virt. eigenvalues -- 0.23922 0.32680 0.45131 0.49548 0.51918 Alpha virt. eigenvalues -- 0.52636 0.58532 0.60314 0.62228 0.64043 Alpha virt. eigenvalues -- 0.67895 0.70170 0.73205 0.77878 0.78900 Alpha virt. eigenvalues -- 0.81910 0.86216 0.88023 0.89030 0.90046 Alpha virt. eigenvalues -- 0.91512 0.93502 0.98083 1.01304 1.02056 Alpha virt. eigenvalues -- 1.10895 1.14946 1.23111 1.32360 1.34247 Alpha virt. eigenvalues -- 1.42268 1.50491 1.51682 1.60275 1.62306 Alpha virt. eigenvalues -- 1.74493 1.80449 1.84978 1.87068 1.94068 Alpha virt. eigenvalues -- 2.01171 2.03354 2.06788 2.10749 2.20981 Alpha virt. eigenvalues -- 2.27555 2.30271 2.33284 2.38671 2.46711 Alpha virt. eigenvalues -- 2.50153 2.51408 2.59180 2.81094 2.83884 Alpha virt. eigenvalues -- 3.00690 3.71361 4.09493 4.22685 4.32040 Alpha virt. eigenvalues -- 4.50427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938490 0.356624 0.663196 -0.031187 0.386473 -0.049305 2 H 0.356624 0.606779 -0.034785 -0.010510 -0.058434 0.006097 3 C 0.663196 -0.034785 4.844240 0.361431 -0.032406 -0.003182 4 H -0.031187 -0.010510 0.361431 0.598122 0.005524 -0.000061 5 C 0.386473 -0.058434 -0.032406 0.005524 4.835797 0.356475 6 H -0.049305 0.006097 -0.003182 -0.000061 0.356475 0.635185 7 H -0.036597 -0.003373 0.001280 -0.000207 0.375314 -0.045117 8 C -0.039389 0.006209 0.379866 -0.059453 -0.016962 0.002466 9 H 0.000023 -0.000145 -0.029646 -0.001634 0.000537 0.000008 10 H -0.000188 -0.000154 -0.030669 -0.000789 0.000153 -0.000336 11 H -0.006517 0.000007 -0.033235 0.004675 0.002519 0.007989 12 O -0.042639 0.003645 0.001311 -0.000078 0.245077 -0.033846 13 H 0.002208 -0.000470 0.001789 -0.000048 -0.033354 -0.004539 7 8 9 10 11 12 1 C -0.036597 -0.039389 0.000023 -0.000188 -0.006517 -0.042639 2 H -0.003373 0.006209 -0.000145 -0.000154 0.000007 0.003645 3 C 0.001280 0.379866 -0.029646 -0.030669 -0.033235 0.001311 4 H -0.000207 -0.059453 -0.001634 -0.000789 0.004675 -0.000078 5 C 0.375314 -0.016962 0.000537 0.000153 0.002519 0.245077 6 H -0.045117 0.002466 0.000008 -0.000336 0.007989 -0.033846 7 H 0.593089 0.000503 -0.000021 0.000047 -0.000307 -0.043111 8 C 0.000503 5.110454 0.368418 0.371210 0.369891 0.000127 9 H -0.000021 0.368418 0.560760 -0.033225 -0.027966 0.000007 10 H 0.000047 0.371210 -0.033225 0.552404 -0.028557 -0.000005 11 H -0.000307 0.369891 -0.027966 -0.028557 0.558718 -0.000099 12 O -0.043111 0.000127 0.000007 -0.000005 -0.000099 8.260437 13 H 0.008235 0.000050 -0.000034 0.000005 -0.000062 0.230267 13 1 C 0.002208 2 H -0.000470 3 C 0.001789 4 H -0.000048 5 C -0.033354 6 H -0.004539 7 H 0.008235 8 C 0.000050 9 H -0.000034 10 H 0.000005 11 H -0.000062 12 O 0.230267 13 H 0.411500 Mulliken atomic charges: 1 1 C -0.141191 2 H 0.128510 3 C -0.089189 4 H 0.134215 5 C -0.066712 6 H 0.128168 7 H 0.150263 8 C -0.493389 9 H 0.162918 10 H 0.170104 11 H 0.152945 12 O -0.621094 13 H 0.384452 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012682 2 H 0.000000 3 C 0.045026 4 H 0.000000 5 C 0.211719 6 H 0.000000 7 H 0.000000 8 C -0.007422 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.236642 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.103850 2 H -0.007575 3 C 0.081327 4 H -0.013571 5 C 0.547762 6 H -0.073224 7 H -0.060376 8 C 0.040682 9 H -0.014115 10 H -0.010053 11 H -0.009949 12 O -0.615860 13 H 0.238802 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.111425 2 H 0.000000 3 C 0.067756 4 H 0.000000 5 C 0.414162 6 H 0.000000 7 H 0.000000 8 C 0.006565 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.377058 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.6058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2132 Y= -0.2183 Z= -0.5828 Tot= 2.2991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6259 YY= -30.7601 ZZ= -29.3932 XY= -0.3506 XZ= 0.3858 YZ= 0.0995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6995 YY= 1.1663 ZZ= 2.5332 XY= -0.3506 XZ= 0.3858 YZ= 0.0995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6946 YYY= 0.6198 ZZZ= -5.3788 XYY= -1.9736 XXY= 1.4521 XXZ= -2.0807 XZZ= -8.5183 YZZ= -2.2935 YYZ= -1.0962 XYZ= -1.1529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -553.9915 YYYY= -120.6205 ZZZZ= -60.4613 XXXY= -1.1536 XXXZ= 4.9004 YYYX= 3.0062 YYYZ= -0.6037 ZZZX= 9.1234 ZZZY= 1.9223 XXYY= -108.1815 XXZZ= -83.6040 YYZZ= -33.5167 XXYZ= 0.6056 YYXZ= 0.4236 ZZXY= 0.9438 N-N= 1.704325169096D+02 E-N=-8.817651252194D+02 KE= 2.302388649792D+02 Exact polarizability: 62.988 -2.103 41.498 -3.691 -0.818 35.269 Approx polarizability: 88.892 -3.420 54.919 -6.494 -0.803 48.623 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207424 -0.000004303 -0.000152602 2 1 -0.000010768 0.000100533 0.000085035 3 6 0.000410075 -0.000384106 -0.000080236 4 1 -0.000085812 -0.000092679 0.000076287 5 6 0.001420775 0.000244245 0.000513840 6 1 -0.000098330 0.000143228 -0.000042897 7 1 -0.000169739 -0.000064561 0.000088580 8 6 -0.000011642 0.000044195 -0.000005622 9 1 -0.000007235 0.000145906 0.000208737 10 1 -0.000113936 0.000112980 -0.000229477 11 1 0.000000710 -0.000101065 0.000033136 12 8 -0.001647051 -0.000270486 -0.000665253 13 1 0.000520379 0.000126112 0.000170472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001647051 RMS 0.000409623 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.428154516 A.U. after 9 cycles Convg = 0.3806D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13761 -10.22841 -10.19460 -10.18543 -10.18386 Alpha occ. eigenvalues -- -1.00823 -0.79487 -0.71370 -0.65224 -0.54255 Alpha occ. eigenvalues -- -0.50518 -0.45450 -0.43004 -0.42577 -0.41040 Alpha occ. eigenvalues -- -0.37669 -0.35100 -0.32444 -0.27039 -0.24688 Alpha virt. eigenvalues -- 0.01405 0.09347 0.10719 0.11644 0.14843 Alpha virt. eigenvalues -- 0.16284 0.17782 0.18257 0.21035 0.22438 Alpha virt. eigenvalues -- 0.24030 0.32548 0.44879 0.49430 0.51707 Alpha virt. eigenvalues -- 0.52455 0.58481 0.60028 0.62029 0.63808 Alpha virt. eigenvalues -- 0.67613 0.69873 0.73286 0.77637 0.78868 Alpha virt. eigenvalues -- 0.82247 0.86219 0.87712 0.88744 0.89673 Alpha virt. eigenvalues -- 0.91407 0.93311 0.98017 1.01729 1.02524 Alpha virt. eigenvalues -- 1.10795 1.14837 1.22846 1.32597 1.34241 Alpha virt. eigenvalues -- 1.42145 1.50388 1.51478 1.60355 1.62569 Alpha virt. eigenvalues -- 1.74408 1.80460 1.84894 1.86958 1.93908 Alpha virt. eigenvalues -- 2.01031 2.03112 2.06657 2.10928 2.20943 Alpha virt. eigenvalues -- 2.27548 2.29904 2.33392 2.38746 2.46785 Alpha virt. eigenvalues -- 2.50056 2.51148 2.59153 2.81289 2.83796 Alpha virt. eigenvalues -- 3.00470 3.71870 4.09196 4.22478 4.31920 Alpha virt. eigenvalues -- 4.50244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941747 0.354830 0.661478 -0.031969 0.384116 -0.050065 2 H 0.354830 0.614254 -0.036945 -0.010816 -0.057068 0.006126 3 C 0.661478 -0.036945 4.853505 0.358463 -0.031881 -0.003323 4 H -0.031969 -0.010816 0.358463 0.618290 0.005545 -0.000061 5 C 0.384116 -0.057068 -0.031881 0.005545 4.830743 0.358493 6 H -0.050065 0.006126 -0.003323 -0.000061 0.358493 0.626738 7 H -0.036789 -0.003488 0.001371 -0.000213 0.375859 -0.044088 8 C -0.038121 0.006272 0.378607 -0.061408 -0.016664 0.002312 9 H -0.000036 -0.000147 -0.030341 -0.001608 0.000537 0.000019 10 H -0.000286 -0.000158 -0.031562 -0.000722 0.000169 -0.000326 11 H -0.006393 0.000014 -0.032484 0.004702 0.002751 0.008080 12 O -0.041660 0.003847 0.001395 -0.000082 0.246814 -0.033443 13 H 0.001676 -0.000512 0.001758 -0.000050 -0.033481 -0.004488 7 8 9 10 11 12 1 C -0.036789 -0.038121 -0.000036 -0.000286 -0.006393 -0.041660 2 H -0.003488 0.006272 -0.000147 -0.000158 0.000014 0.003847 3 C 0.001371 0.378607 -0.030341 -0.031562 -0.032484 0.001395 4 H -0.000213 -0.061408 -0.001608 -0.000722 0.004702 -0.000082 5 C 0.375859 -0.016664 0.000537 0.000169 0.002751 0.246814 6 H -0.044088 0.002312 0.000019 -0.000326 0.008080 -0.033443 7 H 0.587901 0.000498 -0.000021 0.000045 -0.000320 -0.042620 8 C 0.000498 5.109811 0.368022 0.370117 0.372124 0.000130 9 H -0.000021 0.368022 0.566477 -0.034534 -0.027107 0.000007 10 H 0.000045 0.370117 -0.034534 0.562904 -0.028094 -0.000004 11 H -0.000320 0.372124 -0.027107 -0.028094 0.543754 -0.000106 12 O -0.042620 0.000130 0.000007 -0.000004 -0.000106 8.249990 13 H 0.008135 0.000051 -0.000032 0.000005 -0.000063 0.230979 13 1 C 0.001676 2 H -0.000512 3 C 0.001758 4 H -0.000050 5 C -0.033481 6 H -0.004488 7 H 0.008135 8 C 0.000051 9 H -0.000032 10 H 0.000005 11 H -0.000063 12 O 0.230979 13 H 0.410347 Mulliken atomic charges: 1 1 C -0.138529 2 H 0.123790 3 C -0.090040 4 H 0.119929 5 C -0.065933 6 H 0.134025 7 H 0.153729 8 C -0.491751 9 H 0.158764 10 H 0.162447 11 H 0.163141 12 O -0.615246 13 H 0.385674 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014739 2 H 0.000000 3 C 0.029889 4 H 0.000000 5 C 0.221821 6 H 0.000000 7 H 0.000000 8 C -0.007399 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.229572 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089644 2 H -0.011468 3 C 0.073090 4 H -0.025542 5 C 0.537589 6 H -0.068876 7 H -0.054702 8 C 0.043876 9 H -0.018634 10 H -0.017547 11 H -0.001917 12 O -0.606069 13 H 0.239844 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.101112 2 H 0.000000 3 C 0.047547 4 H 0.000000 5 C 0.414012 6 H 0.000000 7 H 0.000000 8 C 0.005779 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.366226 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.7816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9204 Y= -0.4077 Z= -0.5611 Tot= 2.0418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8274 YY= -30.8055 ZZ= -29.3828 XY= -0.4452 XZ= 0.3985 YZ= 0.1012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8222 YY= 1.1997 ZZ= 2.6224 XY= -0.4452 XZ= 0.3985 YZ= 0.1012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.5259 YYY= -0.1327 ZZZ= -5.2952 XYY= -2.2820 XXY= 0.9962 XXZ= -2.0796 XZZ= -8.8364 YZZ= -2.3843 YYZ= -1.0155 XYZ= -1.1009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.3916 YYYY= -120.9874 ZZZZ= -60.3666 XXXY= -1.1657 XXXZ= 5.0050 YYYX= 2.4176 YYYZ= -0.5864 ZZZX= 9.0957 ZZZY= 1.9130 XXYY= -108.5901 XXZZ= -83.7996 YYZZ= -33.5406 XXYZ= 0.6963 YYXZ= 0.4986 ZZXY= 0.9642 N-N= 1.704325169096D+02 E-N=-8.817412942884D+02 KE= 2.302386101738D+02 Exact polarizability: 63.117 -2.074 41.552 -3.684 -0.831 35.268 Approx polarizability: 89.099 -3.392 54.957 -6.474 -0.814 48.633 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012745 -0.000054783 0.000045085 2 1 -0.000112294 0.000225318 -0.000068067 3 6 0.000067767 -0.000372424 0.000089411 4 1 0.000106132 0.000236313 -0.000074274 5 6 0.000063323 -0.000667544 0.000047454 6 1 -0.000176764 0.000323305 0.000022061 7 1 0.000026437 -0.000100664 0.000019337 8 6 -0.000084065 -0.000018957 -0.000032404 9 1 -0.000066538 -0.000060393 0.000058869 10 1 -0.000048000 -0.000062247 -0.000008348 11 1 0.000186607 0.000153554 -0.000051432 12 8 0.000066598 0.001012203 -0.000071107 13 1 -0.000041948 -0.000613681 0.000023416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012203 RMS 0.000247900 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.427844836 A.U. after 9 cycles Convg = 0.4066D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.17D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13879 -10.22977 -10.19161 -10.18845 -10.18072 Alpha occ. eigenvalues -- -1.00946 -0.79352 -0.71459 -0.65242 -0.54143 Alpha occ. eigenvalues -- -0.50515 -0.45420 -0.43065 -0.42641 -0.41273 Alpha occ. eigenvalues -- -0.37804 -0.34965 -0.32488 -0.27053 -0.24546 Alpha virt. eigenvalues -- 0.01619 0.09000 0.10916 0.11580 0.14735 Alpha virt. eigenvalues -- 0.16100 0.17706 0.18917 0.20880 0.22362 Alpha virt. eigenvalues -- 0.23735 0.32481 0.44999 0.49368 0.51716 Alpha virt. eigenvalues -- 0.52452 0.58597 0.60076 0.62218 0.63648 Alpha virt. eigenvalues -- 0.67872 0.69856 0.73258 0.77688 0.78867 Alpha virt. eigenvalues -- 0.82115 0.85995 0.87743 0.88922 0.90175 Alpha virt. eigenvalues -- 0.91362 0.93038 0.97565 1.01554 1.02407 Alpha virt. eigenvalues -- 1.11030 1.15080 1.22779 1.32602 1.34278 Alpha virt. eigenvalues -- 1.42082 1.50510 1.51456 1.60360 1.62524 Alpha virt. eigenvalues -- 1.74394 1.80396 1.84969 1.87019 1.94020 Alpha virt. eigenvalues -- 2.01140 2.03148 2.06621 2.10818 2.20831 Alpha virt. eigenvalues -- 2.27566 2.29719 2.33289 2.38717 2.46754 Alpha virt. eigenvalues -- 2.50038 2.51312 2.59238 2.81284 2.83912 Alpha virt. eigenvalues -- 3.00630 3.71744 4.09333 4.22458 4.31877 Alpha virt. eigenvalues -- 4.50348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931457 0.359159 0.663025 -0.028914 0.386768 -0.050545 2 H 0.359159 0.587984 -0.034287 -0.010256 -0.056354 0.006058 3 C 0.663025 -0.034287 4.848556 0.361994 -0.033231 -0.003301 4 H -0.028914 -0.010256 0.361994 0.594827 0.005470 -0.000068 5 C 0.386768 -0.056354 -0.033231 0.005470 4.835122 0.352931 6 H -0.050545 0.006058 -0.003301 -0.000068 0.352931 0.651307 7 H -0.035753 -0.003414 0.001382 -0.000205 0.375976 -0.045929 8 C -0.039179 0.006204 0.378402 -0.061265 -0.017303 0.002092 9 H -0.000119 -0.000143 -0.030108 -0.001531 0.000546 0.000030 10 H -0.000289 -0.000153 -0.031114 -0.000693 0.000162 -0.000335 11 H -0.006182 0.000009 -0.032468 0.004678 0.002655 0.008124 12 O -0.042115 0.003484 0.001343 -0.000078 0.246865 -0.034369 13 H 0.001788 -0.000515 0.001785 -0.000048 -0.033093 -0.004684 7 8 9 10 11 12 1 C -0.035753 -0.039179 -0.000119 -0.000289 -0.006182 -0.042115 2 H -0.003414 0.006204 -0.000143 -0.000153 0.000009 0.003484 3 C 0.001382 0.378402 -0.030108 -0.031114 -0.032468 0.001343 4 H -0.000205 -0.061265 -0.001531 -0.000693 0.004678 -0.000078 5 C 0.375976 -0.017303 0.000546 0.000162 0.002655 0.246865 6 H -0.045929 0.002092 0.000030 -0.000335 0.008124 -0.034369 7 H 0.586595 0.000496 -0.000022 0.000049 -0.000331 -0.042527 8 C 0.000496 5.115966 0.367388 0.370162 0.368316 0.000126 9 H -0.000022 0.367388 0.572150 -0.035068 -0.028590 0.000008 10 H 0.000049 0.370162 -0.035068 0.564751 -0.029435 -0.000005 11 H -0.000331 0.368316 -0.028590 -0.029435 0.564646 -0.000108 12 O -0.042527 0.000126 0.000008 -0.000005 -0.000108 8.251457 13 H 0.008179 0.000056 -0.000034 0.000005 -0.000067 0.230283 13 1 C 0.001788 2 H -0.000515 3 C 0.001785 4 H -0.000048 5 C -0.033093 6 H -0.004684 7 H 0.008179 8 C 0.000056 9 H -0.000034 10 H 0.000005 11 H -0.000067 12 O 0.230283 13 H 0.411641 Mulliken atomic charges: 1 1 C -0.139101 2 H 0.142223 3 C -0.091977 4 H 0.136089 5 C -0.066514 6 H 0.118688 7 H 0.155504 8 C -0.491461 9 H 0.155493 10 H 0.161963 11 H 0.148753 12 O -0.614364 13 H 0.384703 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003122 2 H 0.000000 3 C 0.044112 4 H 0.000000 5 C 0.207678 6 H 0.000000 7 H 0.000000 8 C -0.025252 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.229661 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.093374 2 H 0.003376 3 C 0.065582 4 H -0.011936 5 C 0.545647 6 H -0.081976 7 H -0.054907 8 C 0.053728 9 H -0.024021 10 H -0.020864 11 H -0.013197 12 O -0.607025 13 H 0.238967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.089997 2 H 0.000000 3 C 0.053646 4 H 0.000000 5 C 0.408764 6 H 0.000000 7 H 0.000000 8 C -0.004355 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.368058 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.7924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9004 Y= -0.0090 Z= -0.5691 Tot= 1.9838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8980 YY= -30.7352 ZZ= -29.3970 XY= -0.2603 XZ= 0.3919 YZ= 0.1202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8879 YY= 1.2748 ZZ= 2.6131 XY= -0.2603 XZ= 0.3919 YZ= 0.1202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3311 YYY= 1.4369 ZZZ= -5.2699 XYY= -2.3358 XXY= 2.0144 XXZ= -2.0648 XZZ= -8.8747 YZZ= -2.1572 YYZ= -1.0962 XYZ= -1.1934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.3478 YYYY= -120.2297 ZZZZ= -60.4192 XXXY= 0.1712 XXXZ= 5.0198 YYYX= 3.2388 YYYZ= -0.5228 ZZZX= 9.1128 ZZZY= 1.9375 XXYY= -108.7260 XXZZ= -83.9866 YYZZ= -33.5371 XXYZ= 0.5441 YYXZ= 0.4419 ZZXY= 1.0690 N-N= 1.704325169096D+02 E-N=-8.817370110345D+02 KE= 2.302383033723D+02 Exact polarizability: 63.072 -2.090 41.461 -3.665 -0.826 35.303 Approx polarizability: 89.059 -3.407 54.887 -6.463 -0.815 48.668 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058905 0.000052537 -0.000069868 2 1 0.000125854 -0.000189790 0.000060673 3 6 -0.000036898 0.000323826 -0.000079278 4 1 -0.000121553 -0.000197213 0.000072348 5 6 0.000010494 0.000709489 0.000041700 6 1 0.000163702 -0.000349127 -0.000030230 7 1 -0.000022691 0.000073855 -0.000036462 8 6 0.000121226 0.000006392 0.000036966 9 1 0.000063055 0.000064894 -0.000064444 10 1 0.000035332 0.000066334 0.000002313 11 1 -0.000205418 -0.000172166 0.000050494 12 8 -0.000141961 -0.001003618 0.000024843 13 1 0.000067763 0.000614588 -0.000009056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003618 RMS 0.000249054 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.428408690 A.U. after 9 cycles Convg = 0.4320D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13731 -10.23021 -10.19311 -10.18679 -10.18241 Alpha occ. eigenvalues -- -1.00807 -0.79427 -0.71436 -0.65262 -0.54197 Alpha occ. eigenvalues -- -0.50525 -0.45414 -0.43084 -0.42631 -0.41167 Alpha occ. eigenvalues -- -0.37720 -0.35036 -0.32468 -0.27011 -0.24615 Alpha virt. eigenvalues -- 0.01519 0.09282 0.10989 0.11642 0.14611 Alpha virt. eigenvalues -- 0.16038 0.17782 0.18588 0.20909 0.22374 Alpha virt. eigenvalues -- 0.23829 0.32472 0.44923 0.49371 0.51683 Alpha virt. eigenvalues -- 0.52424 0.58468 0.60004 0.62086 0.63715 Alpha virt. eigenvalues -- 0.67774 0.69879 0.73240 0.77653 0.78860 Alpha virt. eigenvalues -- 0.82194 0.86089 0.87799 0.88765 0.89917 Alpha virt. eigenvalues -- 0.91298 0.93157 0.97773 1.01701 1.02637 Alpha virt. eigenvalues -- 1.10881 1.14977 1.22817 1.32583 1.34259 Alpha virt. eigenvalues -- 1.42116 1.50412 1.51467 1.60351 1.62521 Alpha virt. eigenvalues -- 1.74404 1.80453 1.84945 1.86989 1.93942 Alpha virt. eigenvalues -- 2.01085 2.03124 2.06610 2.10832 2.20886 Alpha virt. eigenvalues -- 2.27545 2.29819 2.33311 2.38753 2.46789 Alpha virt. eigenvalues -- 2.50042 2.51215 2.59178 2.81300 2.83841 Alpha virt. eigenvalues -- 3.00532 3.71894 4.09253 4.22445 4.31859 Alpha virt. eigenvalues -- 4.50263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938296 0.357172 0.661823 -0.030283 0.385865 -0.050037 2 H 0.357172 0.600643 -0.035269 -0.010488 -0.056989 0.006100 3 C 0.661823 -0.035269 4.849712 0.360710 -0.032478 -0.003236 4 H -0.030283 -0.010488 0.360710 0.603391 0.005500 -0.000064 5 C 0.385865 -0.056989 -0.032478 0.005500 4.830308 0.355300 6 H -0.050037 0.006100 -0.003236 -0.000064 0.355300 0.640475 7 H -0.036825 -0.003474 0.001419 -0.000212 0.374023 -0.046173 8 C -0.038791 0.006230 0.378724 -0.060986 -0.017027 0.002218 9 H -0.000116 -0.000143 -0.029634 -0.001563 0.000531 0.000026 10 H -0.000227 -0.000157 -0.031753 -0.000715 0.000169 -0.000338 11 H -0.006273 0.000012 -0.032613 0.004677 0.002644 0.008121 12 O -0.042297 0.003652 0.001390 -0.000080 0.248801 -0.033794 13 H 0.001599 -0.000517 0.001719 -0.000047 -0.033024 -0.004534 7 8 9 10 11 12 1 C -0.036825 -0.038791 -0.000116 -0.000227 -0.006273 -0.042297 2 H -0.003474 0.006230 -0.000143 -0.000157 0.000012 0.003652 3 C 0.001419 0.378724 -0.029634 -0.031753 -0.032613 0.001390 4 H -0.000212 -0.060986 -0.001563 -0.000715 0.004677 -0.000080 5 C 0.374023 -0.017027 0.000531 0.000169 0.002644 0.248801 6 H -0.046173 0.002218 0.000026 -0.000338 0.008121 -0.033794 7 H 0.600685 0.000513 -0.000022 0.000048 -0.000331 -0.043340 8 C 0.000513 5.112835 0.369646 0.368374 0.370125 0.000125 9 H -0.000022 0.369646 0.557628 -0.034601 -0.027190 0.000007 10 H 0.000048 0.368374 -0.034601 0.573245 -0.029537 -0.000005 11 H -0.000331 0.370125 -0.027190 -0.029537 0.555502 -0.000104 12 O -0.043340 0.000125 0.000007 -0.000005 -0.000104 8.247975 13 H 0.008163 0.000054 -0.000032 0.000005 -0.000063 0.232646 13 1 C 0.001599 2 H -0.000517 3 C 0.001719 4 H -0.000047 5 C -0.033024 6 H -0.004534 7 H 0.008163 8 C 0.000054 9 H -0.000032 10 H 0.000005 11 H -0.000063 12 O 0.232646 13 H 0.403810 Mulliken atomic charges: 1 1 C -0.139907 2 H 0.133228 3 C -0.090513 4 H 0.130161 5 C -0.063624 6 H 0.125936 7 H 0.145527 8 C -0.492039 9 H 0.165463 10 H 0.155492 11 H 0.155030 12 O -0.614975 13 H 0.390221 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006678 2 H 0.000000 3 C 0.039648 4 H 0.000000 5 C 0.207839 6 H 0.000000 7 H 0.000000 8 C -0.016053 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.224754 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.093786 2 H -0.004031 3 C 0.070414 4 H -0.016877 5 C 0.545974 6 H -0.076632 7 H -0.063116 8 C 0.048214 9 H -0.014231 10 H -0.024628 11 H -0.008356 12 O -0.608831 13 H 0.245886 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.097817 2 H 0.000000 3 C 0.053536 4 H 0.000000 5 C 0.406226 6 H 0.000000 7 H 0.000000 8 C 0.000999 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.362945 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.7694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9281 Y= -0.2042 Z= -0.7345 Tot= 2.0733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8307 YY= -30.7633 ZZ= -29.4054 XY= -0.3407 XZ= 0.3687 YZ= 0.1392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8309 YY= 1.2365 ZZ= 2.5944 XY= -0.3407 XZ= 0.3687 YZ= 0.1392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4316 YYY= 0.6982 ZZZ= -5.7204 XYY= -2.2600 XXY= 1.5102 XXZ= -2.7527 XZZ= -8.7559 YZZ= -2.2856 YYZ= -1.1870 XYZ= -1.1005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.7650 YYYY= -120.5642 ZZZZ= -60.5342 XXXY= -0.4543 XXXZ= 4.3770 YYYX= 2.8856 YYYZ= -0.5261 ZZZX= 9.2042 ZZZY= 2.0266 XXYY= -108.5535 XXZZ= -83.7613 YYZZ= -33.5308 XXYZ= 0.8955 YYXZ= 0.3762 ZZXY= 0.9888 N-N= 1.704325169096D+02 E-N=-8.817384924083D+02 KE= 2.302372539661D+02 Exact polarizability: 63.111 -2.091 41.501 -3.655 -0.845 35.271 Approx polarizability: 89.105 -3.412 54.922 -6.419 -0.827 48.620 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179399 0.000078645 0.000408545 2 1 -0.000032052 -0.000031356 -0.000205574 3 6 0.000132864 0.000050275 0.000323120 4 1 -0.000078761 -0.000066163 -0.000192334 5 6 -0.000367675 0.000029826 -0.000981364 6 1 0.000091270 -0.000044503 -0.000005079 7 1 -0.000143837 0.000040355 0.000240011 8 6 -0.000020712 -0.000039089 -0.000271186 9 1 -0.000155882 0.000019896 0.000155904 10 1 0.000174492 0.000053318 0.000053130 11 1 -0.000039755 -0.000038908 -0.000108836 12 8 0.000467361 -0.000063603 0.000827744 13 1 -0.000206712 0.000011308 -0.000244081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981364 RMS 0.000267789 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 170.4325169096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 170.4325169096 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -232.427568458 A.U. after 9 cycles Convg = 0.4501D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 91 NOA= 20 NOB= 20 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 46.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13910 -10.22797 -10.19309 -10.18708 -10.18217 Alpha occ. eigenvalues -- -1.00963 -0.79410 -0.71394 -0.65205 -0.54200 Alpha occ. eigenvalues -- -0.50504 -0.45451 -0.42986 -0.42590 -0.41146 Alpha occ. eigenvalues -- -0.37757 -0.35032 -0.32466 -0.27077 -0.24623 Alpha virt. eigenvalues -- 0.01504 0.09046 0.10769 0.11500 0.14915 Alpha virt. eigenvalues -- 0.16342 0.17762 0.18594 0.21007 0.22426 Alpha virt. eigenvalues -- 0.23920 0.32553 0.44952 0.49430 0.51748 Alpha virt. eigenvalues -- 0.52479 0.58606 0.60103 0.62158 0.63739 Alpha virt. eigenvalues -- 0.67713 0.69847 0.73302 0.77672 0.78878 Alpha virt. eigenvalues -- 0.82156 0.86131 0.87717 0.88869 0.89941 Alpha virt. eigenvalues -- 0.91435 0.93192 0.97813 1.01579 1.02292 Alpha virt. eigenvalues -- 1.10955 1.14930 1.22809 1.32615 1.34262 Alpha virt. eigenvalues -- 1.42110 1.50489 1.51466 1.60363 1.62572 Alpha virt. eigenvalues -- 1.74397 1.80403 1.84919 1.86988 1.93988 Alpha virt. eigenvalues -- 2.01086 2.03136 2.06668 2.10913 2.20888 Alpha virt. eigenvalues -- 2.27570 2.29803 2.33370 2.38709 2.46751 Alpha virt. eigenvalues -- 2.50052 2.51244 2.59212 2.81278 2.83863 Alpha virt. eigenvalues -- 3.00569 3.71719 4.09277 4.22492 4.31936 Alpha virt. eigenvalues -- 4.50329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934734 0.357033 0.662604 -0.030560 0.385088 -0.050595 2 H 0.357033 0.601232 -0.035932 -0.010572 -0.056429 0.006083 3 C 0.662604 -0.035932 4.852169 0.359891 -0.032635 -0.003383 4 H -0.030560 -0.010572 0.359891 0.609462 0.005514 -0.000064 5 C 0.385088 -0.056429 -0.032635 0.005514 4.835500 0.356338 6 H -0.050595 0.006083 -0.003383 -0.000064 0.356338 0.637307 7 H -0.035719 -0.003427 0.001337 -0.000206 0.377595 -0.043850 8 C -0.038492 0.006246 0.378458 -0.061688 -0.016933 0.002182 9 H -0.000037 -0.000147 -0.030825 -0.001576 0.000553 0.000023 10 H -0.000346 -0.000154 -0.030931 -0.000701 0.000162 -0.000322 11 H -0.006302 0.000012 -0.032354 0.004703 0.002759 0.008089 12 O -0.041471 0.003671 0.001348 -0.000080 0.244875 -0.034016 13 H 0.001867 -0.000510 0.001826 -0.000051 -0.033571 -0.004636 7 8 9 10 11 12 1 C -0.035719 -0.038492 -0.000037 -0.000346 -0.006302 -0.041471 2 H -0.003427 0.006246 -0.000147 -0.000154 0.000012 0.003671 3 C 0.001337 0.378458 -0.030825 -0.030931 -0.032354 0.001348 4 H -0.000206 -0.061688 -0.001576 -0.000701 0.004703 -0.000080 5 C 0.377595 -0.016933 0.000553 0.000162 0.002759 0.244875 6 H -0.043850 0.002182 0.000023 -0.000322 0.008089 -0.034016 7 H 0.574123 0.000482 -0.000021 0.000046 -0.000320 -0.041804 8 C 0.000482 5.112780 0.365611 0.371809 0.370489 0.000132 9 H -0.000021 0.365611 0.581201 -0.034985 -0.028504 0.000007 10 H 0.000046 0.371809 -0.034985 0.554537 -0.027994 -0.000005 11 H -0.000320 0.370489 -0.028504 -0.027994 0.552676 -0.000109 12 O -0.041804 0.000132 0.000007 -0.000005 -0.000109 8.253514 13 H 0.008150 0.000054 -0.000035 0.000005 -0.000067 0.228526 13 1 C 0.001867 2 H -0.000510 3 C 0.001826 4 H -0.000051 5 C -0.033571 6 H -0.004636 7 H 0.008150 8 C 0.000054 9 H -0.000035 10 H 0.000005 11 H -0.000067 12 O 0.228526 13 H 0.418345 Mulliken atomic charges: 1 1 C -0.137804 2 H 0.132894 3 C -0.091573 4 H 0.125929 5 C -0.068816 6 H 0.126844 7 H 0.163616 8 C -0.491131 9 H 0.148734 10 H 0.168877 11 H 0.156921 12 O -0.614589 13 H 0.380097 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004909 2 H 0.000000 3 C 0.034356 4 H 0.000000 5 C 0.221644 6 H 0.000000 7 H 0.000000 8 C -0.016599 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.234492 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.089320 2 H -0.003975 3 C 0.068194 4 H -0.020539 5 C 0.537294 6 H -0.074167 7 H -0.046591 8 C 0.049472 9 H -0.028488 10 H -0.013830 11 H -0.006720 12 O -0.604167 13 H 0.232836 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.093295 2 H 0.000000 3 C 0.047656 4 H 0.000000 5 C 0.416536 6 H 0.000000 7 H 0.000000 8 C 0.000435 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.371330 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.8050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8928 Y= -0.2122 Z= -0.3956 Tot= 1.9453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8962 YY= -30.7745 ZZ= -29.3765 XY= -0.3645 XZ= 0.4220 YZ= 0.0817 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8805 YY= 1.2412 ZZ= 2.6393 XY= -0.3645 XZ= 0.4220 YZ= 0.0817 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.4215 YYY= 0.6086 ZZZ= -4.8450 XYY= -2.3569 XXY= 1.5030 XXZ= -1.3913 XZZ= -8.9540 YZZ= -2.2551 YYZ= -0.9243 XYZ= -1.1943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -556.9949 YYYY= -120.6296 ZZZZ= -60.2635 XXXY= -0.5341 XXXZ= 5.6492 YYYX= 2.7710 YYYZ= -0.5850 ZZZX= 9.0069 ZZZY= 1.8227 XXYY= -108.7580 XXZZ= -84.0352 YYZZ= -33.5465 XXYZ= 0.3429 YYXZ= 0.5639 ZZXY= 1.0454 N-N= 1.704325169096D+02 E-N=-8.817398103527D+02 KE= 2.302396578309D+02 Exact polarizability: 63.075 -2.072 41.506 -3.693 -0.811 35.304 Approx polarizability: 89.047 -3.385 54.909 -6.516 -0.801 48.687 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235696 -0.000066473 -0.000426492 2 1 0.000053922 0.000039250 0.000198311 3 6 -0.000095128 -0.000087943 -0.000323332 4 1 0.000055303 0.000084157 0.000191191 5 6 0.000462436 -0.000004784 0.001051399 6 1 -0.000109631 0.000040688 0.000000066 7 1 0.000140590 -0.000064672 -0.000229165 8 6 0.000038821 0.000017239 0.000285103 9 1 0.000157952 -0.000013029 -0.000180053 10 1 -0.000182040 -0.000047818 -0.000048372 11 1 0.000027296 0.000039705 0.000107144 12 8 -0.000553497 0.000073820 -0.000855942 13 1 0.000239672 -0.000010141 0.000230141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051399 RMS 0.000286905 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= 4.8026878295D-04 Isotropic polarizability= 46.63 Bohr**3. 1 2 3 1 0.630938D+02 2 -0.208150D+01 0.415043D+02 3 -0.367387D+01 -0.828350D+00 0.352862D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.4954155854D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 1.0043167650D-03 Max difference in off-diagonal hyperpolarizabilities= 6.9116804107D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.596079D+02 K= 2 block: 1 2 1 0.117497D+02 2 0.425557D+01 0.240141D+02 K= 3 block: 1 2 3 1 0.959412D+01 2 -0.512969D+01 -0.125404D+01 3 0.986311D+01 -0.923178D+01 -0.872306D+01 Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0003 0.0005 8.3039 10.8896 15.7174 Low frequencies --- 74.2877 157.9691 262.8704 Diagonal vibrational polarizability: 9.5659887 25.6280536 9.5282196 Diagonal vibrational hyperpolarizability: -15.6561243 -14.5368676 59.1791638 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 -- 74.2592 157.9595 262.8678 Red. masses -- 2.7884 1.0806 2.6957 Frc consts -- 0.0091 0.0159 0.1097 IR Inten -- 1.7720 0.2429 2.0288 Raman Activ -- 1.9356 0.1141 2.1809 Depolar (P) -- 0.7497 0.5928 0.6036 Depolar (U) -- 0.8570 0.7444 0.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.14 0.00 0.03 -0.02 0.03 0.14 -0.08 2 1 0.05 0.10 0.17 0.02 0.03 -0.01 0.03 0.14 0.00 3 6 -0.03 0.00 0.02 0.00 0.01 -0.01 0.06 0.09 0.13 4 1 0.00 -0.03 -0.01 0.03 0.00 0.03 0.22 0.04 0.31 5 6 -0.04 0.11 0.14 0.02 0.03 0.01 0.13 0.02 -0.14 6 1 0.01 0.12 0.45 0.04 0.04 0.06 0.25 0.08 -0.28 7 1 -0.26 0.31 0.02 0.02 0.07 0.01 0.26 -0.13 -0.06 8 6 -0.11 -0.05 -0.12 -0.03 -0.02 -0.01 -0.18 -0.07 0.02 9 1 -0.29 -0.08 -0.21 0.40 0.26 0.20 -0.41 -0.21 -0.10 10 1 0.03 -0.09 -0.26 -0.40 -0.29 0.36 -0.01 -0.22 -0.15 11 1 -0.14 -0.01 -0.02 -0.14 -0.05 -0.57 -0.32 0.06 0.15 12 8 0.15 -0.11 -0.13 0.01 -0.04 0.02 -0.02 -0.12 0.07 13 1 0.37 -0.24 -0.05 0.00 -0.07 0.02 -0.19 -0.08 0.00 4 5 6 A A A Frequencies -- 282.5198 373.8881 485.4223 Red. masses -- 2.0054 1.3024 2.5888 Frc consts -- 0.0943 0.1073 0.3594 IR Inten -- 14.0798 115.1777 2.9594 Raman Activ -- 3.5065 3.8892 4.2287 Depolar (P) -- 0.7137 0.5880 0.6189 Depolar (U) -- 0.8329 0.7406 0.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 0.01 -0.01 0.05 0.06 0.15 0.20 2 1 0.11 0.02 -0.06 -0.06 -0.04 0.06 0.27 0.26 0.50 3 6 0.07 -0.02 0.15 -0.01 0.03 -0.04 -0.01 -0.07 -0.15 4 1 0.08 0.02 0.32 -0.03 0.02 -0.09 0.08 -0.10 -0.08 5 6 -0.09 0.09 -0.02 0.03 -0.06 -0.01 -0.02 0.08 -0.08 6 1 -0.14 0.06 0.18 0.00 -0.07 -0.12 0.14 0.16 -0.27 7 1 -0.09 0.30 -0.05 0.04 -0.15 0.00 -0.05 -0.18 -0.06 8 6 0.13 0.01 -0.07 -0.05 0.01 0.02 0.08 -0.04 0.02 9 1 0.02 0.18 -0.16 -0.02 -0.06 0.04 0.23 -0.15 0.12 10 1 0.23 -0.07 -0.16 -0.08 0.01 0.05 -0.04 0.24 0.12 11 1 0.19 -0.05 -0.14 -0.08 0.04 0.04 0.19 -0.10 0.14 12 8 -0.12 -0.03 0.00 0.04 0.10 0.00 -0.11 -0.10 -0.02 13 1 -0.20 -0.63 0.01 -0.06 -0.94 0.03 -0.21 -0.10 -0.05 7 8 9 A A A Frequencies -- 577.1275 730.8334 905.3581 Red. masses -- 2.5495 1.2501 2.4181 Frc consts -- 0.5003 0.3934 1.1678 IR Inten -- 3.1480 22.8500 14.7796 Raman Activ -- 2.1978 9.4879 4.0959 Depolar (P) -- 0.4735 0.6547 0.1818 Depolar (U) -- 0.6427 0.7913 0.3077 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.12 0.05 -0.03 -0.05 -0.08 -0.10 0.12 -0.09 2 1 0.09 -0.14 0.24 0.09 0.03 0.57 -0.17 0.11 0.14 3 6 0.18 0.16 -0.09 -0.05 -0.03 -0.05 0.02 0.14 -0.04 4 1 0.09 0.23 -0.01 0.08 0.06 0.63 0.08 0.20 0.31 5 6 -0.08 -0.06 0.02 0.03 0.01 -0.02 -0.10 -0.07 0.13 6 1 -0.31 -0.17 0.24 -0.05 -0.03 0.16 0.03 -0.01 -0.19 7 1 -0.12 0.23 -0.05 0.10 0.25 -0.03 -0.05 -0.38 0.19 8 6 -0.05 0.06 0.01 -0.03 0.02 -0.01 0.15 -0.14 -0.03 9 1 -0.03 -0.31 0.07 0.10 -0.10 0.07 0.17 -0.47 0.03 10 1 -0.12 -0.14 0.09 -0.11 0.27 0.06 0.07 -0.28 0.06 11 1 -0.43 0.33 0.09 0.06 -0.02 0.12 -0.08 0.03 0.06 12 8 -0.10 -0.04 -0.03 0.04 0.02 0.02 0.00 0.01 -0.02 13 1 -0.09 0.12 -0.04 0.02 0.00 0.02 0.31 -0.04 0.09 10 11 12 A A A Frequencies -- 973.9660 1015.2744 1019.2481 Red. masses -- 1.7914 1.6708 1.2222 Frc consts -- 1.0012 1.0147 0.7481 IR Inten -- 44.5646 4.8075 9.5511 Raman Activ -- 1.9912 2.8452 2.7000 Depolar (P) -- 0.5753 0.0844 0.5704 Depolar (U) -- 0.7304 0.1557 0.7264 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.08 0.03 0.12 0.01 -0.02 0.01 -0.10 2 1 0.36 0.12 -0.07 -0.29 -0.02 -0.10 0.12 0.10 0.71 3 6 0.07 -0.08 0.00 0.03 0.06 -0.02 0.01 0.02 0.06 4 1 0.26 -0.16 0.15 0.40 -0.15 0.05 -0.09 -0.09 -0.60 5 6 -0.07 -0.01 0.13 0.06 -0.14 0.04 0.03 -0.02 0.03 6 1 0.03 0.04 -0.33 -0.10 -0.22 0.36 -0.02 -0.04 0.03 7 1 0.03 -0.44 0.23 -0.08 0.20 -0.07 0.06 0.06 0.03 8 6 -0.11 0.09 -0.01 -0.05 -0.07 0.01 0.00 -0.01 0.04 9 1 -0.04 0.24 0.01 0.05 0.25 0.02 -0.09 0.15 -0.04 10 1 -0.10 0.31 -0.02 0.02 0.28 -0.07 0.09 -0.12 -0.04 11 1 0.06 -0.01 0.01 0.36 -0.35 -0.02 0.03 -0.04 -0.07 12 8 -0.04 -0.01 -0.04 -0.06 0.02 -0.03 -0.03 0.01 -0.02 13 1 0.35 -0.05 0.10 -0.11 0.03 -0.06 0.04 -0.01 0.00 13 14 15 A A A Frequencies -- 1061.3429 1077.9495 1152.6727 Red. masses -- 4.1886 1.5321 1.9036 Frc consts -- 2.7799 1.0489 1.4902 IR Inten -- 86.3936 1.0323 4.7805 Raman Activ -- 5.6194 0.8105 2.4108 Depolar (P) -- 0.5080 0.7416 0.5862 Depolar (U) -- 0.6737 0.8516 0.7391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.04 -0.01 -0.01 -0.01 -0.01 0.13 -0.03 2 1 -0.18 -0.17 -0.12 -0.04 -0.03 -0.07 0.26 0.24 -0.08 3 6 -0.06 -0.03 -0.03 0.02 0.02 0.15 -0.02 -0.15 0.02 4 1 -0.25 0.17 0.31 -0.10 -0.03 -0.31 0.00 -0.15 0.06 5 6 0.33 0.08 0.19 0.03 0.01 0.01 0.04 -0.14 0.03 6 1 0.36 0.13 0.00 0.03 0.01 0.01 0.10 -0.12 0.38 7 1 0.41 0.07 0.20 0.02 0.02 0.00 -0.29 -0.01 -0.12 8 6 0.04 0.01 0.02 -0.02 -0.02 -0.15 0.05 0.11 -0.02 9 1 -0.07 -0.11 -0.03 0.41 -0.41 0.16 -0.05 -0.23 -0.03 10 1 0.04 -0.20 0.01 -0.37 0.45 0.18 -0.06 -0.17 0.09 11 1 -0.13 0.11 -0.03 0.05 0.02 0.31 -0.36 0.40 0.02 12 8 -0.24 0.02 -0.18 -0.02 0.00 -0.01 -0.01 0.03 -0.01 13 1 0.15 -0.02 -0.06 -0.01 0.00 -0.01 -0.29 0.03 -0.11 16 17 18 A A A Frequencies -- 1220.0258 1295.1219 1366.8673 Red. masses -- 1.1927 1.1646 1.2214 Frc consts -- 1.0460 1.1510 1.3445 IR Inten -- 8.2662 0.3316 0.4586 Raman Activ -- 4.3635 24.6241 8.5517 Depolar (P) -- 0.5677 0.5717 0.6806 Depolar (U) -- 0.7242 0.7275 0.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.04 0.02 0.01 -0.04 -0.04 0.03 2 1 -0.17 0.00 -0.04 0.62 0.25 -0.20 0.08 0.01 -0.02 3 6 -0.02 -0.06 0.01 -0.04 0.05 0.00 0.01 0.02 0.00 4 1 0.06 -0.12 -0.05 -0.50 0.34 0.04 0.28 -0.16 -0.07 5 6 -0.01 -0.03 -0.05 0.00 -0.07 -0.02 -0.06 -0.05 -0.07 6 1 -0.44 -0.21 -0.12 -0.02 -0.08 0.11 0.69 0.27 0.27 7 1 0.52 0.30 0.11 0.15 0.12 0.01 0.13 0.16 -0.03 8 6 0.03 0.03 -0.01 -0.02 -0.05 0.01 0.00 0.03 0.00 9 1 -0.01 -0.05 -0.02 0.02 0.03 0.02 0.01 -0.11 0.02 10 1 -0.02 -0.04 0.04 0.02 0.02 -0.04 0.01 -0.11 0.00 11 1 -0.12 0.14 0.02 0.13 -0.16 -0.01 0.06 -0.02 0.00 12 8 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 13 1 0.48 -0.04 0.18 0.15 -0.01 0.06 0.38 -0.03 0.16 19 20 21 A A A Frequencies -- 1416.4538 1442.5522 1460.6486 Red. masses -- 1.1919 1.2128 1.4594 Frc consts -- 1.4090 1.4870 1.8345 IR Inten -- 58.6581 16.6765 7.4833 Raman Activ -- 6.4917 15.7493 9.4322 Depolar (P) -- 0.7483 0.5354 0.7368 Depolar (U) -- 0.8560 0.6974 0.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.01 -0.01 0.00 -0.07 -0.07 0.02 2 1 0.25 0.09 -0.08 0.07 0.02 -0.02 0.48 0.15 -0.14 3 6 -0.03 0.04 0.00 -0.02 0.00 0.00 -0.07 0.09 0.00 4 1 0.28 -0.17 -0.04 0.08 -0.07 0.00 0.48 -0.27 -0.06 5 6 -0.05 -0.01 0.06 0.06 0.02 -0.01 0.08 0.03 -0.01 6 1 -0.03 0.01 -0.11 -0.24 -0.10 -0.10 -0.26 -0.12 -0.07 7 1 0.51 0.15 0.26 -0.34 -0.03 -0.16 -0.24 -0.03 -0.13 8 6 -0.01 0.04 0.00 -0.06 0.10 0.00 0.07 -0.05 -0.01 9 1 0.07 -0.18 0.06 0.25 -0.37 0.22 -0.19 0.10 -0.16 10 1 0.05 -0.19 -0.04 0.18 -0.45 -0.19 -0.14 0.15 0.18 11 1 0.14 -0.07 0.00 0.37 -0.21 0.00 -0.16 0.11 0.00 12 8 0.04 -0.01 -0.04 -0.01 -0.01 0.02 -0.01 0.00 0.01 13 1 -0.52 0.03 -0.23 0.19 -0.01 0.09 0.15 -0.01 0.07 22 23 24 A A A Frequencies -- 1513.8641 1518.2008 1535.4891 Red. masses -- 1.0450 1.0799 1.0847 Frc consts -- 1.4111 1.4665 1.5068 IR Inten -- 5.0681 4.3516 2.9482 Raman Activ -- 14.1242 25.9192 22.0039 Depolar (P) -- 0.7472 0.5571 0.7473 Depolar (U) -- 0.8553 0.7155 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.02 0.00 -0.01 2 1 0.01 0.00 0.01 0.08 0.04 -0.02 -0.03 -0.02 0.02 3 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 4 1 0.00 0.01 0.04 0.08 -0.05 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.03 -0.03 0.00 0.05 -0.05 6 1 0.02 0.00 -0.01 -0.08 -0.04 0.31 -0.17 -0.07 0.58 7 1 -0.01 0.02 0.00 0.13 -0.28 0.07 0.22 -0.57 0.15 8 6 0.00 -0.01 -0.05 -0.03 -0.04 0.01 0.01 0.03 -0.01 9 1 0.14 0.49 -0.02 0.47 0.17 0.24 -0.22 -0.11 -0.11 10 1 -0.13 -0.44 0.11 0.38 0.12 -0.39 -0.19 -0.12 0.19 11 1 0.07 0.08 0.71 -0.33 0.19 0.03 0.22 -0.13 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1744.7664 3024.7874 3037.9395 Red. masses -- 6.1047 1.0635 1.0416 Frc consts -- 10.9494 5.7329 5.6640 IR Inten -- 6.0640 39.4816 37.7313 Raman Activ -- 26.9970 43.6343 207.7137 Depolar (P) -- 0.1207 0.1914 0.0565 Depolar (U) -- 0.2154 0.3213 0.1070 Atom AN X Y Z X Y Z X Y Z 1 6 0.46 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.19 -0.32 0.10 0.01 -0.03 0.00 0.00 0.00 0.00 3 6 -0.46 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 -0.37 0.02 0.00 0.01 0.00 0.02 0.02 -0.01 5 6 -0.06 -0.01 0.02 0.02 -0.06 0.02 0.00 -0.01 0.01 6 1 0.19 0.10 0.01 -0.37 0.83 0.04 -0.08 0.18 0.01 7 1 -0.08 -0.11 0.01 0.13 -0.07 -0.31 0.03 -0.02 -0.08 8 6 0.06 -0.03 -0.01 -0.01 0.01 0.00 0.05 -0.02 0.00 9 1 0.19 -0.09 0.08 0.06 -0.01 -0.11 -0.29 0.06 0.55 10 1 0.15 -0.10 -0.11 0.10 0.01 0.10 -0.46 -0.03 -0.49 11 1 -0.20 0.15 0.02 -0.08 -0.11 0.02 0.19 0.26 -0.05 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3076.7511 3080.6425 3129.7963 Red. masses -- 1.0977 1.0997 1.0914 Frc consts -- 6.1223 6.1491 6.2992 IR Inten -- 34.6512 24.8961 2.1203 Raman Activ -- 110.2120 102.8397 92.5519 Depolar (P) -- 0.4884 0.7500 0.5905 Depolar (U) -- 0.6563 0.8571 0.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 0.03 -0.06 0.00 0.00 0.00 0.00 0.09 -0.22 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.32 0.50 -0.13 5 6 0.04 -0.04 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 6 1 -0.13 0.30 0.00 0.00 -0.01 0.00 0.03 -0.07 0.00 7 1 -0.35 0.13 0.86 0.01 -0.01 -0.03 0.01 0.00 -0.02 8 6 0.00 0.00 0.00 0.01 0.01 0.09 0.05 0.05 -0.01 9 1 0.00 0.00 0.00 0.36 -0.07 -0.62 -0.08 0.03 0.16 10 1 -0.03 0.00 -0.03 -0.49 -0.03 -0.48 -0.10 0.00 -0.12 11 1 -0.02 -0.03 0.01 -0.02 -0.04 0.03 -0.40 -0.57 0.11 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3143.5648 3164.4498 3735.9215 Red. masses -- 1.0895 1.0941 1.0662 Frc consts -- 6.3434 6.4553 8.7676 IR Inten -- 25.0468 40.7890 8.8653 Raman Activ -- 25.9390 116.0056 70.1818 Depolar (P) -- 0.7487 0.1278 0.2691 Depolar (U) -- 0.8563 0.2266 0.4241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.03 -0.07 0.00 0.00 0.00 0.00 2 1 0.19 -0.46 0.02 -0.32 0.76 -0.03 0.00 0.00 0.00 3 6 -0.03 -0.04 0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 4 1 0.30 0.49 -0.13 0.28 0.44 -0.11 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.01 -0.02 0.00 0.04 0.01 0.00 -0.01 8 6 -0.04 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 9 1 0.08 -0.03 -0.16 0.03 -0.01 -0.05 0.00 0.00 0.00 10 1 0.09 0.00 0.11 0.03 0.00 0.03 0.00 0.00 0.00 11 1 0.33 0.48 -0.09 0.08 0.11 -0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.06 -0.94 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 72.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 145.24163 709.25724 773.62921 X 0.99985 -0.01597 -0.00724 Y 0.01576 0.99951 -0.02705 Z 0.00767 0.02693 0.99961 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.59634 0.12212 0.11196 Rotational constants (GHZ): 12.42578 2.54455 2.33282 Zero-point vibrational energy 299416.5 (Joules/Mol) 71.56226 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.84 227.27 378.21 406.48 537.94 (Kelvin) 698.41 830.36 1051.51 1302.61 1401.32 1460.75 1466.47 1527.03 1550.93 1658.44 1755.34 1863.39 1966.61 2037.96 2075.51 2101.54 2178.11 2184.35 2209.22 2510.33 4351.99 4370.91 4426.75 4432.35 4503.07 4522.88 4552.93 5375.15 Zero-point correction= 0.114042 (Hartree/Particle) Thermal correction to Energy= 0.120353 Thermal correction to Enthalpy= 0.121298 Thermal correction to Gibbs Free Energy= 0.084384 Sum of electronic and zero-point Energies= -232.313884 Sum of electronic and thermal Energies= -232.307572 Sum of electronic and thermal Enthalpies= -232.306628 Sum of electronic and thermal Free Energies= -232.343541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.523 21.376 77.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.741 Rotational 0.889 2.981 25.880 Vibrational 73.745 15.414 13.069 Vibration 1 0.599 1.966 4.037 Vibration 2 0.621 1.894 2.574 Vibration 3 0.670 1.741 1.643 Vibration 4 0.682 1.706 1.518 Vibration 5 0.745 1.526 1.064 Vibration 6 0.841 1.282 0.696 Vibration 7 0.934 1.081 0.491 Q Log10(Q) Ln(Q) Total Bot 0.153465D-38 -38.813989 -89.372514 Total V=0 0.437980D+14 13.641454 31.410609 Vib (Bot) 0.631650D-51 -51.199524 -117.891260 Vib (Bot) 1 0.277569D+01 0.443371 1.020898 Vib (Bot) 2 0.128066D+01 0.107432 0.247372 Vib (Bot) 3 0.737848D+00 -0.132033 -0.304017 Vib (Bot) 4 0.679617D+00 -0.167736 -0.386225 Vib (Bot) 5 0.485638D+00 -0.313687 -0.722292 Vib (Bot) 6 0.342932D+00 -0.464792 -1.070222 Vib (Bot) 7 0.264795D+00 -0.577091 -1.328800 Vib (V=0) 0.180268D+02 1.255920 2.891862 Vib (V=0) 1 0.332036D+01 0.521185 1.200074 Vib (V=0) 2 0.187480D+01 0.272955 0.628503 Vib (V=0) 3 0.139130D+01 0.143422 0.330240 Vib (V=0) 4 0.134373D+01 0.128312 0.295449 Vib (V=0) 5 0.119703D+01 0.078103 0.179840 Vib (V=0) 6 0.110630D+01 0.043874 0.101023 Vib (V=0) 7 0.106579D+01 0.027671 0.063715 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240422D+08 7.380974 16.995321 Rotational 0.101056D+06 5.004560 11.523426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020435 -0.000016189 0.000014270 2 1 -0.000001884 0.000012039 0.000000363 3 6 -0.000024982 0.000005884 -0.000000127 4 1 0.000012848 -0.000007072 -0.000001777 5 6 -0.000019578 0.000030465 -0.000052154 6 1 0.000004401 -0.000007025 0.000005426 7 1 -0.000009960 -0.000001885 0.000012688 8 6 -0.000017620 0.000007432 -0.000001248 9 1 0.000004742 0.000000269 0.000000046 10 1 0.000006454 -0.000003532 0.000003994 11 1 0.000004389 -0.000004910 0.000001754 12 8 0.000028080 -0.000024985 0.000025550 13 1 -0.000007325 0.000009508 -0.000008785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052154 RMS 0.000015271 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000020( 1) -0.000016( 14) 0.000014( 27) 2 H -0.000002( 2) 0.000012( 15) 0.000000( 28) 3 C -0.000025( 3) 0.000006( 16) 0.000000( 29) 4 H 0.000013( 4) -0.000007( 17) -0.000002( 30) 5 C -0.000020( 5) 0.000030( 18) -0.000052( 31) 6 H 0.000004( 6) -0.000007( 19) 0.000005( 32) 7 H -0.000010( 7) -0.000002( 20) 0.000013( 33) 8 C -0.000018( 8) 0.000007( 21) -0.000001( 34) 9 H 0.000005( 9) 0.000000( 22) 0.000000( 35) 10 H 0.000006( 10) -0.000004( 23) 0.000004( 36) 11 H 0.000004( 11) -0.000005( 24) 0.000002( 37) 12 O 0.000028( 12) -0.000025( 25) 0.000026( 38) 13 H -0.000007( 13) 0.000010( 26) -0.000009( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000052154 RMS 0.000015271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00061 0.00108 0.00522 0.00789 0.01224 Eigenvalues --- 0.02228 0.02757 0.04084 0.05208 0.05780 Eigenvalues --- 0.06078 0.07630 0.09626 0.10013 0.10355 Eigenvalues --- 0.12465 0.13025 0.16344 0.17557 0.18517 Eigenvalues --- 0.23290 0.24247 0.37120 0.50069 0.60582 Eigenvalues --- 0.67164 0.72490 0.76319 0.78970 0.84760 Eigenvalues --- 0.95238 0.98543 1.43185 Angle between quadratic step and forces= 80.45 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000018 -0.000015 0.000002 0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.22751 0.00002 0.00000 -0.00001 -0.00001 1.22750 Y1 0.48551 -0.00002 0.00000 -0.00002 -0.00003 0.48548 Z1 -0.74136 0.00001 0.00000 0.00032 0.00030 -0.74106 X2 3.23768 0.00000 0.00000 0.00002 0.00002 3.23770 Y2 0.64356 0.00001 0.00000 0.00018 0.00017 0.64373 Z2 -1.16398 0.00000 0.00000 0.00057 0.00053 -1.16345 X3 -0.12711 -0.00002 0.00000 -0.00006 -0.00007 -0.12718 Y3 2.61126 0.00001 0.00000 -0.00001 -0.00003 2.61123 Z3 -0.51341 0.00000 0.00000 0.00018 0.00017 -0.51324 X4 0.86771 0.00001 0.00000 0.00025 0.00024 0.86795 Y4 4.39678 -0.00001 0.00000 -0.00016 -0.00017 4.39661 Z4 -0.78186 0.00000 0.00000 0.00037 0.00035 -0.78151 X5 0.33205 -0.00002 0.00000 -0.00011 -0.00010 0.33196 Y5 -2.19353 0.00003 0.00000 0.00003 0.00001 -2.19352 Z5 -0.43687 -0.00005 0.00000 -0.00003 -0.00004 -0.43692 X6 -1.67305 0.00000 0.00000 0.00006 0.00008 -1.67297 Y6 -2.27755 -0.00001 0.00000 -0.00001 -0.00004 -2.27759 Z6 0.10154 0.00001 0.00000 0.00058 0.00058 0.10213 X7 0.52427 -0.00001 0.00000 -0.00069 -0.00069 0.52358 Y7 -3.22255 0.00000 0.00000 0.00007 0.00005 -3.22250 Z7 -2.22571 0.00001 0.00000 -0.00007 -0.00008 -2.22580 X8 -2.90062 -0.00002 0.00000 -0.00012 -0.00013 -2.90075 Y8 2.87554 0.00001 0.00000 0.00012 0.00009 2.87563 Z8 0.04457 0.00000 0.00000 -0.00017 -0.00017 0.04441 X9 -3.20367 0.00000 0.00000 -0.00023 -0.00023 -3.20390 Y9 4.12008 0.00000 0.00000 0.00075 0.00071 4.12079 Z9 1.67711 0.00000 0.00000 -0.00069 -0.00068 1.67643 X10 -3.88858 0.00001 0.00000 0.00003 0.00001 -3.88857 Y10 3.75442 0.00000 0.00000 -0.00059 -0.00062 3.75380 Z10 -1.55572 0.00000 0.00000 -0.00062 -0.00061 -1.55633 X11 -3.82657 0.00000 0.00000 0.00003 0.00003 -3.82653 Y11 1.07009 0.00000 0.00000 0.00017 0.00013 1.07023 Z11 0.43390 0.00000 0.00000 0.00046 0.00047 0.43438 X12 1.86567 0.00003 0.00000 0.00027 0.00030 1.86597 Y12 -3.56659 -0.00002 0.00000 -0.00023 -0.00024 -3.56683 Z12 1.31379 0.00003 0.00000 -0.00032 -0.00035 1.31344 X13 1.84583 -0.00001 0.00000 0.00052 0.00055 1.84638 Y13 -2.62481 0.00001 0.00000 -0.00003 -0.00004 -2.62485 Z13 2.88684 -0.00001 0.00000 -0.00044 -0.00047 2.88637 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.687636D-08 Optimization completed. -- Stationary point found. 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NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 22 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 02:43:52 2010.