Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/benzene_popfullgfprint.gjf Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/hybridization/mo/benzene_popfullgfprint.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-33663.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 33664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 16-Nov-2016 ****************************************** %chk=benzene_popfullgfprint.chk ------------------------------------------------- # opt hf/3-21g geom=connectivity pop=full gfprint ------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------------------- benzene_popfullgfprint ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.3812 -0.03213 0.00086 C 3.77636 -0.03213 0.00086 C 4.4739 1.17562 0.00086 C 3.77625 2.38413 -0.00034 C 2.38142 2.38405 -0.00082 C 1.68382 1.17584 0.00018 H 1.83145 -0.98445 0.00131 H 4.32587 -0.98465 0.00218 H 5.57358 1.1757 0.0015 H 4.32645 3.33627 -0.0004 H 1.8313 3.33633 -0.00177 H 0.58422 1.17602 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.0998 estimate D2E/DX2 ! ! R12 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D23 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381204 -0.032135 0.000862 2 6 0 3.776364 -0.032135 0.000862 3 6 0 4.473902 1.175616 0.000862 4 6 0 3.776248 2.384125 -0.000337 5 6 0 2.381423 2.384047 -0.000816 6 6 0 1.683822 1.175841 0.000180 7 1 0 1.831445 -0.984452 0.001312 8 1 0 4.325872 -0.984648 0.002177 9 1 0 5.573582 1.175696 0.001496 10 1 0 4.326448 3.336268 -0.000396 11 1 0 1.831301 3.336328 -0.001769 12 1 0 0.584218 1.176024 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.413344 4.989355 4.320917 2.494678 0.000000 11 H 2.165516 4.320781 4.989362 4.321228 2.495147 12 H 1.099604 2.494641 4.320704 4.989364 4.320988 11 12 11 H 0.000000 12 H 2.494420 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 -0.176717 -1.383752 0.000005 2 6 0 1.110106 -0.844719 -0.000364 3 6 0 1.286853 0.538749 0.000194 4 6 0 0.176454 1.383870 -0.000075 5 6 0 -1.110031 0.844894 -0.000185 6 6 0 -1.286660 -0.539018 0.000252 7 1 0 -0.315850 -2.474525 0.000015 8 1 0 1.984957 -1.510960 0.000218 9 1 0 2.301110 0.963694 0.000537 10 1 0 0.316060 2.474652 0.000306 11 1 0 -1.985358 1.510684 -0.000405 12 1 0 -2.300948 -0.963691 0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6865650 5.6862639 2.8432074 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -0.333947586698 -2.614912554134 0.000010175989 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -0.333947586698 -2.614912554134 0.000010175989 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.333947586698 -2.614912554134 0.000010175989 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.097796112459 -1.596287109289 -0.000688712979 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.097796112459 -1.596287109289 -0.000688712979 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.097796112459 -1.596287109289 -0.000688712979 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 2.431799672149 1.018087290074 0.000367449115 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 2.431799672149 1.018087290074 0.000367449115 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 2.431799672149 1.018087290074 0.000367449115 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 0.333449238140 2.615135118865 -0.000142382754 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 0.333449238140 2.615135118865 -0.000142382754 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 0.333449238140 2.615135118865 -0.000142382754 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 13 S 3 bf 37 - 37 -2.097654048721 1.596618730721 -0.000348930991 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C5 Shell 14 SP 2 bf 38 - 41 -2.097654048721 1.596618730721 -0.000348930991 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C5 Shell 15 SP 1 bf 42 - 45 -2.097654048721 1.596618730721 -0.000348930991 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 16 S 3 bf 46 - 46 -2.431434306902 -1.018595600528 0.000476575749 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 17 SP 2 bf 47 - 50 -2.431434306902 -1.018595600528 0.000476575749 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 18 SP 1 bf 51 - 54 -2.431434306902 -1.018595600528 0.000476575749 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 19 S 2 bf 55 - 55 -0.596869840857 -4.676174146539 0.000027637445 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 20 S 1 bf 56 - 56 -0.596869840857 -4.676174146539 0.000027637445 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 21 S 2 bf 57 - 57 3.751024229336 -2.855301179338 0.000412468254 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 22 S 1 bf 58 - 58 3.751024229336 -2.855301179338 0.000412468254 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 23 S 2 bf 59 - 59 4.348468174337 1.821117616614 0.001014756575 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 24 S 1 bf 60 - 60 4.348468174337 1.821117616614 0.001014756575 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 25 S 2 bf 61 - 61 0.597267545107 4.676415067922 0.000578615126 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 26 S 1 bf 62 - 62 0.597267545107 4.676415067922 0.000578615126 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 27 S 2 bf 63 - 63 -3.751782642397 2.854779819821 -0.000765993944 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 28 S 1 bf 64 - 64 -3.751782642397 2.854779819821 -0.000765993944 0.1831915800D+00 0.1000000000D+01 Atom H12 Shell 29 S 2 bf 65 - 65 -4.348161948086 -1.821112432739 0.000687471769 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 30 S 1 bf 66 - 66 -4.348161948086 -1.821112432739 0.000687471769 0.1831915800D+00 0.1000000000D+01 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0307482098 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.79D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3302322. 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(RHF) = -229.415628828 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0035 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18297 -11.18274 -11.18273 -11.18247 -11.18246 Alpha occ. eigenvalues -- -11.18187 -1.15107 -1.01132 -1.01127 -0.81953 Alpha occ. eigenvalues -- -0.81948 -0.70944 -0.63132 -0.62160 -0.58617 Alpha occ. eigenvalues -- -0.58615 -0.50516 -0.48770 -0.48761 -0.33810 Alpha occ. eigenvalues -- -0.33805 Alpha virt. eigenvalues -- 0.14779 0.14785 0.24768 0.31621 0.31624 Alpha virt. eigenvalues -- 0.36427 0.36429 0.36502 0.36911 0.50140 Alpha virt. eigenvalues -- 0.50147 0.51941 0.51949 0.80359 0.81739 Alpha virt. eigenvalues -- 0.87743 0.91270 0.95544 1.00015 1.00027 Alpha virt. eigenvalues -- 1.05255 1.05257 1.07757 1.07764 1.10480 Alpha virt. eigenvalues -- 1.10481 1.12992 1.17486 1.26785 1.29269 Alpha virt. eigenvalues -- 1.29272 1.39488 1.39495 1.41026 1.56389 Alpha virt. eigenvalues -- 1.56396 1.57936 1.71586 1.73226 1.73232 Alpha virt. eigenvalues -- 1.80293 1.80302 2.15851 2.15861 2.74590 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.18297 -11.18274 -11.18273 -11.18247 -11.18246 1 1 C 1S -0.36701 0.55596 -0.16572 0.56067 0.13192 2 2S -0.04103 0.05804 -0.01727 0.05466 0.01284 3 2PX -0.00013 0.00017 -0.00016 0.00050 -0.00168 4 2PY -0.00108 0.00158 -0.00045 0.00071 0.00039 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.08085 -0.06197 0.01817 -0.03168 -0.00717 7 3PX 0.00465 0.00017 0.00896 -0.00301 0.01138 8 3PY 0.03671 -0.01838 0.00415 -0.00201 -0.00184 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.37617 -0.17655 0.53733 0.13868 0.56799 11 2S 0.04209 -0.01845 0.05600 0.01348 0.05542 12 2PX -0.00090 0.00048 -0.00118 0.00086 -0.00090 13 2PY 0.00069 -0.00017 0.00103 0.00146 0.00006 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S -0.08258 0.02083 -0.05790 -0.00756 -0.03295 16 3PX 0.02961 -0.01061 0.01143 -0.00632 0.00410 17 3PY -0.02325 -0.00300 -0.01192 -0.00913 0.00056 18 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 19 3 C 1S -0.42667 -0.38036 -0.42745 -0.40794 0.38025 20 2S -0.04727 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-0.00389 0.00384 61 10 H 1S -0.00150 -0.00071 0.00023 0.00105 0.00023 62 2S -0.00341 0.00275 -0.00084 -0.00542 -0.00128 63 11 H 1S 0.00144 0.00003 -0.00080 0.00038 0.00102 64 2S 0.00363 -0.00059 0.00252 -0.00179 -0.00512 65 12 H 1S -0.00139 0.00069 0.00048 -0.00072 0.00083 66 2S -0.00377 -0.00141 -0.00143 0.00351 -0.00415 6 7 8 9 10 O O O O O Eigenvalues -- -11.18187 -1.15107 -1.01132 -1.01127 -0.81953 1 1 C 1S 0.41453 -0.09726 -0.03509 -0.13239 -0.10222 2 2S 0.03784 0.10928 0.03763 0.14199 0.10536 3 2PX -0.00014 0.00765 0.10024 -0.02264 0.05154 4 2PY -0.00110 0.06021 -0.00475 0.03323 -0.05428 5 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 6 3S -0.01394 0.18220 0.08298 0.31311 0.32979 7 3PX 0.00041 0.00157 0.00949 -0.00069 0.01984 8 3PY 0.00307 0.01230 0.00244 0.01382 -0.00925 9 3PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 10 2 C 1S 0.41424 -0.09727 -0.13224 -0.03568 0.02222 11 2S 0.03788 0.10929 0.14184 0.03826 -0.02291 12 2PX 0.00090 -0.04827 -0.00749 -0.06697 -0.11901 13 2PY 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57 58 59 60 V V V V V Eigenvalues -- 1.56389 1.56396 1.57936 1.71586 1.73226 1 1 C 1S -0.00124 0.00376 0.01778 -0.01975 -0.00391 2 2S -0.08980 0.27570 -0.60782 0.27497 0.43973 3 2PX -0.30220 -0.15945 0.02940 -0.01470 -0.02183 4 2PY 0.18083 -0.41550 0.23178 -0.11454 -0.30367 5 2PZ 0.00001 -0.00003 0.00002 0.00010 0.00000 6 3S 0.76465 -2.34415 0.75736 1.37897 -1.02996 7 3PX 2.07571 0.82338 -0.04185 0.30110 0.20985 8 3PY -0.60578 0.93956 -0.33157 2.36596 1.93235 9 3PZ -0.00022 0.00020 -0.00011 -0.00060 -0.00015 10 2 C 1S 0.00263 0.00294 0.01778 0.01976 0.00218 11 2S 0.19423 0.21574 -0.60766 -0.27567 -0.24056 12 2PX 0.08890 0.40672 -0.18573 -0.09326 0.03353 13 2PY -0.38518 -0.02451 0.14116 0.06958 0.31773 14 2PZ 0.00016 0.00023 -0.00018 -0.00036 -0.00018 15 3S -1.64701 -1.83594 0.75624 -1.37715 0.55953 16 3PX 0.43334 -1.55364 0.26594 1.90216 0.49451 17 3PY 1.77209 -0.70222 -0.20030 -1.44604 -1.10472 18 3PZ -0.00079 -0.00110 0.00040 0.00059 0.00055 19 3 C 1S 0.00386 -0.00079 0.01779 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0.00000 0.00340 0.00407 -0.03007 45 3PZ 0.00000 0.02667 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00002 0.00010 0.00002 47 2S -0.00001 0.00000 -0.00080 -0.00079 -0.00185 48 2PX -0.00001 0.00000 -0.00044 -0.00049 -0.00024 49 2PY -0.00005 0.00000 -0.00222 -0.00230 -0.00413 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00115 0.00000 -0.00907 -0.00717 -0.01233 52 3PX -0.00083 0.00000 -0.00713 -0.00266 -0.00321 53 3PY -0.00197 0.00000 -0.01237 -0.00909 -0.01124 54 3PZ 0.00000 -0.00048 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00004 0.00000 -0.00013 57 8 H 1S 0.00000 0.00000 0.00002 0.00004 0.00005 58 2S 0.00005 0.00000 0.00037 0.00047 0.00111 59 9 H 1S -0.00001 0.00000 -0.00185 -0.00519 0.00035 60 2S -0.00023 0.00000 -0.00784 -0.01273 0.00039 61 10 H 1S 0.05662 0.00000 0.05833 0.00152 0.09275 62 2S 0.03610 0.00000 0.04590 0.00138 0.08455 63 11 H 1S 0.00000 0.00000 -0.00185 -0.00466 -0.00018 64 2S 0.00002 0.00000 -0.00784 -0.01204 -0.00031 65 12 H 1S 0.00000 0.00000 0.00002 0.00006 0.00003 66 2S 0.00003 0.00000 0.00037 0.00086 0.00072 36 37 38 39 40 36 3PZ 0.27305 37 5 C 1S 0.00000 2.03762 38 2S 0.00000 0.01958 0.12090 39 2PX 0.00000 0.00000 0.00000 0.30769 40 2PY 0.00000 0.00000 0.00000 0.00000 0.31422 41 2PZ 0.02667 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.07353 0.16705 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.12086 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.10782 45 3PZ 0.08479 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00014 -0.00002 -0.00099 47 2S 0.00000 -0.00014 0.00227 0.00018 0.01234 48 2PX 0.00000 -0.00002 0.00022 0.00050 0.00100 49 2PY 0.00000 -0.00099 0.01229 0.00139 0.05623 50 2PZ -0.00048 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00252 0.00919 0.00128 0.03897 52 3PX 0.00000 0.00024 0.00113 -0.00797 0.00229 53 3PY 0.00000 0.00118 0.01422 0.00194 0.03210 54 3PZ -0.00576 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00001 0.00000 0.00008 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00001 0.00008 0.00000 61 10 H 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00006 62 2S 0.00000 0.00021 -0.00096 -0.00172 -0.00162 63 11 H 1S 0.00000 -0.00111 0.01097 0.03644 0.02109 64 2S 0.00000 -0.00067 0.00759 0.02324 0.01345 65 12 H 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00009 66 2S 0.00000 0.00021 -0.00096 -0.00076 -0.00259 41 42 43 44 45 41 2PZ 0.20945 42 3S 0.00000 0.62311 43 3PX 0.00000 0.00000 0.19839 44 3PY 0.00000 0.00000 0.00000 0.15624 45 3PZ 0.12589 0.00000 0.00000 0.00000 0.27302 46 6 C 1S 0.00000 0.00252 -0.00019 0.00161 0.00000 47 2S 0.00000 0.00919 -0.00064 0.01600 0.00000 48 2PX 0.00000 0.00001 -0.00555 -0.00036 0.00000 49 2PY 0.00000 0.04024 -0.00072 0.03499 0.00000 50 2PZ 0.00731 0.00000 0.00000 0.00000 0.02660 51 3S 0.00000 -0.01569 -0.00022 0.03867 0.00000 52 3PX 0.00000 0.00145 -0.03434 0.00018 0.00000 53 3PY 0.00000 0.03701 0.00066 0.01835 0.00000 54 3PZ 0.02660 0.00000 0.00000 0.00000 0.08457 55 7 H 1S 0.00000 0.00002 0.00000 0.00009 0.00000 56 2S 0.00000 0.00037 0.00007 0.00150 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00004 -0.00008 -0.00005 0.00000 59 9 H 1S 0.00000 0.00002 0.00009 0.00000 0.00000 60 2S 0.00000 0.00037 0.00157 0.00000 0.00000 61 10 H 1S 0.00000 -0.00185 -0.00072 -0.00412 0.00000 62 2S 0.00000 -0.00784 -0.00312 -0.00923 0.00000 63 11 H 1S 0.00000 0.05831 0.05972 0.03456 0.00000 64 2S 0.00000 0.04590 0.05445 0.03151 0.00000 65 12 H 1S 0.00000 -0.00186 -0.00274 -0.00211 0.00000 66 2S 0.00000 -0.00785 -0.00580 -0.00655 0.00000 46 47 48 49 50 46 6 C 1S 2.03762 47 2S 0.01958 0.12090 48 2PX 0.00000 0.00000 0.30235 49 2PY 0.00000 0.00000 0.00000 0.31959 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.20945 51 3S -0.07353 0.16705 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13150 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09719 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.12589 55 7 H 1S 0.00000 -0.00002 -0.00003 -0.00009 0.00000 56 2S 0.00021 -0.00097 -0.00089 -0.00245 0.00000 57 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00001 0.00007 0.00001 0.00000 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00001 0.00006 0.00000 63 11 H 1S 0.00000 -0.00002 -0.00001 -0.00011 0.00000 64 2S 0.00021 -0.00096 -0.00018 -0.00317 0.00000 65 12 H 1S -0.00112 0.01098 0.04897 0.00859 0.00000 66 2S -0.00067 0.00759 0.03121 0.00547 0.00000 51 52 53 54 55 51 3S 0.62313 52 3PX 0.00000 0.23277 53 3PY 0.00000 0.00000 0.12185 54 3PZ 0.00000 0.00000 0.00000 0.27302 55 7 H 1S -0.00186 0.00014 -0.00499 0.00000 0.17928 56 2S -0.00785 -0.00068 -0.01167 0.00000 0.07919 57 8 H 1S 0.00002 0.00008 0.00001 0.00000 0.00000 58 2S 0.00037 0.00144 0.00014 0.00000 -0.00024 59 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 2S 0.00004 -0.00011 -0.00002 0.00000 0.00000 61 10 H 1S 0.00002 0.00001 0.00008 0.00000 0.00000 62 2S 0.00037 0.00033 0.00125 0.00000 0.00000 63 11 H 1S -0.00186 -0.00135 -0.00349 0.00000 0.00000 64 2S -0.00785 -0.00266 -0.00970 0.00000 0.00000 65 12 H 1S 0.05833 0.08022 0.01406 0.00000 0.00000 66 2S 0.04590 0.07311 0.01282 0.00000 -0.00024 56 57 58 59 60 56 2S 0.09036 57 8 H 1S -0.00024 0.17927 58 2S -0.00075 0.07920 0.09039 59 9 H 1S 0.00000 0.00000 -0.00024 0.17926 60 2S -0.00003 -0.00024 -0.00075 0.07920 0.09038 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 62 2S 0.00000 0.00000 -0.00003 -0.00024 -0.00075 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00003 0.00000 0.00000 0.00000 -0.00003 65 12 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 66 2S -0.00075 0.00000 -0.00003 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.17926 62 2S 0.07920 0.09038 63 11 H 1S 0.00000 -0.00024 0.17924 64 2S -0.00024 -0.00075 0.07921 0.09042 65 12 H 1S 0.00000 0.00000 0.00000 -0.00024 0.17928 66 2S 0.00000 -0.00003 -0.00024 -0.00075 0.07919 66 66 2S 0.09036 Gross orbital populations: 1 1 1 C 1S 1.98818 2 2S 0.39586 3 2PX 0.61668 4 2PY 0.57936 5 2PZ 0.40154 6 3S 0.89136 7 3PX 0.25820 8 3PY 0.50748 9 3PZ 0.59845 10 2 C 1S 1.98818 11 2S 0.39587 12 2PX 0.59281 13 2PY 0.60327 14 2PZ 0.40156 15 3S 0.89131 16 3PX 0.41718 17 3PY 0.34848 18 3PZ 0.59845 19 3 C 1S 1.98818 20 2S 0.39585 21 2PX 0.58435 22 2PY 0.61160 23 2PZ 0.40153 24 3S 0.89140 25 3PX 0.47333 26 3PY 0.29242 27 3PZ 0.59847 28 4 C 1S 1.98818 29 2S 0.39584 30 2PX 0.61663 31 2PY 0.57927 32 2PZ 0.40151 33 3S 0.89142 34 3PX 0.25825 35 3PY 0.50753 36 3PZ 0.59847 37 5 C 1S 1.98818 38 2S 0.39586 39 2PX 0.59290 40 2PY 0.60309 41 2PZ 0.40156 42 3S 0.89135 43 3PX 0.41718 44 3PY 0.34854 45 3PZ 0.59846 46 6 C 1S 1.98818 47 2S 0.39587 48 2PX 0.58454 49 2PY 0.61152 50 2PZ 0.40154 51 3S 0.89135 52 3PX 0.47315 53 3PY 0.29252 54 3PZ 0.59845 55 7 H 1S 0.46456 56 2S 0.29832 57 8 H 1S 0.46454 58 2S 0.29836 59 9 H 1S 0.46452 60 2S 0.29836 61 10 H 1S 0.46452 62 2S 0.29837 63 11 H 1S 0.46448 64 2S 0.29842 65 12 H 1S 0.46456 66 2S 0.29832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175999 0.469466 -0.107455 -0.000470 -0.107487 0.469700 2 C 0.469466 5.176034 0.469668 -0.107488 -0.000453 -0.107494 3 C -0.107455 0.469668 5.175974 0.469517 -0.107470 -0.000467 4 C -0.000470 -0.107488 0.469517 5.175895 0.469724 -0.107463 5 C -0.107487 -0.000453 -0.107470 0.469724 5.175980 0.469447 6 C 0.469700 -0.107494 -0.000467 -0.107463 0.469447 5.176032 7 H 0.395458 -0.031134 0.002143 -0.000091 0.002145 -0.031143 8 H -0.031155 0.395452 -0.031137 0.002145 -0.000091 0.002146 9 H 0.002144 -0.031147 0.395443 -0.031118 0.002142 -0.000091 10 H -0.000091 0.002144 -0.031144 0.395436 -0.031118 0.002143 11 H 0.002145 -0.000091 0.002144 -0.031126 0.395437 -0.031154 12 H -0.031136 0.002145 -0.000091 0.002144 -0.031144 0.395458 7 8 9 10 11 12 1 C 0.395458 -0.031155 0.002144 -0.000091 0.002145 -0.031136 2 C -0.031134 0.395452 -0.031147 0.002144 -0.000091 0.002145 3 C 0.002143 -0.031137 0.395443 -0.031144 0.002144 -0.000091 4 C -0.000091 0.002145 -0.031118 0.395436 -0.031126 0.002144 5 C 0.002145 -0.000091 0.002142 -0.031118 0.395437 -0.031144 6 C -0.031143 0.002146 -0.000091 0.002143 -0.031154 0.395458 7 H 0.428026 -0.001232 -0.000032 0.000001 -0.000032 -0.001233 8 H -0.001232 0.428065 -0.001234 -0.000032 0.000001 -0.000032 9 H -0.000032 -0.001234 0.428033 -0.001229 -0.000032 0.000001 10 H 0.000001 -0.000032 -0.001229 0.428039 -0.001232 -0.000032 11 H -0.000032 0.000001 -0.000032 -0.001232 0.428078 -0.001232 12 H -0.001233 -0.000032 0.000001 -0.000032 -0.001232 0.428027 Mulliken charges: 1 1 C -0.237119 2 C -0.237104 3 C -0.237127 4 C -0.237104 5 C -0.237113 6 C -0.237113 7 H 0.237123 8 H 0.237105 9 H 0.237118 10 H 0.237114 11 H 0.237095 12 H 0.237125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000004 2 C 0.000001 3 C -0.000008 4 C 0.000010 5 C -0.000018 6 C 0.000012 Electronic spatial extent (au): = 461.0829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0009 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4858 YY= -31.4861 ZZ= -41.3410 XY= 0.0012 XZ= 0.0021 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2852 YY= 3.2849 ZZ= -6.5701 XY= 0.0012 XZ= 0.0021 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0052 YYY= -0.0035 ZZZ= 0.0012 XYY= 0.0054 XXY= 0.0024 XXZ= 0.0045 XZZ= -0.0002 YZZ= -0.0012 YYZ= 0.0035 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -261.8646 YYYY= -261.8521 ZZZZ= -44.2402 XXXY= 0.0043 XXXZ= 0.0114 YYYX= 0.0072 YYYZ= 0.0035 ZZZX= 0.0024 ZZZY= -0.0001 XXYY= -87.2877 XXZZ= -63.4520 YYZZ= -63.4497 XXYZ= -0.0040 YYXZ= 0.0059 ZZXY= 0.0004 N-N= 2.030307482098D+02 E-N=-9.391023660276D+02 KE= 2.286080511619D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.182966 15.888188 2 O -11.182735 15.873428 3 O -11.182727 15.873343 4 O -11.182473 15.873986 5 O -11.182463 15.873980 6 O -11.181873 15.877712 7 O -1.151067 1.457940 8 O -1.011321 1.582059 9 O -1.011272 1.581896 10 O -0.819534 1.440521 11 O -0.819478 1.440351 12 O -0.709442 0.907497 13 O -0.631325 1.240180 14 O -0.621604 1.438460 15 O -0.586170 1.161006 16 O -0.586150 1.161023 17 O -0.505160 0.873201 18 O -0.487704 1.347974 19 O -0.487607 1.347943 20 O -0.338100 1.031692 21 O -0.338047 1.031646 22 V 0.147788 1.215900 23 V 0.147849 1.215879 24 V 0.247685 0.898900 25 V 0.316214 0.959739 26 V 0.316239 0.959716 27 V 0.364275 1.255266 28 V 0.364294 1.255362 29 V 0.365018 1.153315 30 V 0.369110 1.469429 31 V 0.501399 1.596626 32 V 0.501467 1.596623 33 V 0.519411 1.500290 34 V 0.519495 1.500119 35 V 0.803592 1.812677 36 V 0.817393 3.155985 37 V 0.877429 1.955971 38 V 0.912697 1.953955 39 V 0.955439 2.548798 40 V 1.000149 2.847970 41 V 1.000270 2.848262 42 V 1.052551 2.652809 43 V 1.052573 2.652923 44 V 1.077572 2.838308 45 V 1.077640 2.838489 46 V 1.104798 2.779673 47 V 1.104814 2.779784 48 V 1.129920 2.437253 49 V 1.174861 2.792276 50 V 1.267848 3.471899 51 V 1.292694 3.234592 52 V 1.292716 3.234584 53 V 1.394883 3.220002 54 V 1.394950 3.220345 55 V 1.410264 3.561630 56 V 1.563895 2.682371 57 V 1.563960 2.682378 58 V 1.579362 3.178126 59 V 1.715858 2.638708 60 V 1.732256 2.738895 61 V 1.732319 2.739009 62 V 1.802928 3.248145 63 V 1.803024 3.248485 64 V 2.158514 3.351609 65 V 2.158611 3.351869 66 V 2.745898 3.618710 Total kinetic energy from orbitals= 2.286080511619D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003920734 -0.006895729 -0.000026585 2 6 0.003879460 -0.007070248 0.000173007 3 6 0.007895117 0.000346067 -0.000077491 4 6 0.004202611 0.006667377 0.000052186 5 6 -0.004086419 0.006962990 0.000021303 6 6 -0.007942836 0.000058319 -0.000075133 7 1 0.009732126 0.016853395 -0.000001222 8 1 -0.009715504 0.016887965 -0.000070214 9 1 -0.019509118 -0.000006246 -0.000011650 10 1 -0.009793944 -0.016873253 -0.000020933 11 1 0.009802764 -0.016918813 0.000025348 12 1 0.019456478 -0.000011823 0.000011385 ------------------------------------------------------------------- Cartesian Forces: Max 0.019509118 RMS 0.008598014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019553526 RMS 0.007550438 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-8.28882290D-03 EMin= 2.15189816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02814066 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01155 0.00000 -0.02444 -0.02444 2.61203 R2 2.63584 -0.01148 0.00000 -0.02424 -0.02424 2.61161 R3 2.07796 -0.01946 0.00000 -0.05632 -0.05632 2.02164 R4 2.63562 -0.01138 0.00000 -0.02405 -0.02405 2.61158 R5 2.07805 -0.01948 0.00000 -0.05639 -0.05639 2.02165 R6 2.63697 -0.01176 0.00000 -0.02493 -0.02493 2.61205 R7 2.07809 -0.01951 0.00000 -0.05647 -0.05647 2.02162 R8 2.63584 -0.01149 0.00000 -0.02429 -0.02429 2.61155 R9 2.07809 -0.01951 0.00000 -0.05647 -0.05647 2.02162 R10 2.63643 -0.01153 0.00000 -0.02439 -0.02439 2.61204 R11 2.07825 -0.01955 0.00000 -0.05662 -0.05662 2.02163 R12 2.07795 -0.01946 0.00000 -0.05631 -0.05631 2.02164 A1 2.09437 -0.00001 0.00000 0.00000 0.00000 2.09436 A2 2.09435 0.00000 0.00000 -0.00001 -0.00001 2.09433 A3 2.09447 0.00001 0.00000 0.00002 0.00002 2.09449 A4 2.09455 -0.00003 0.00000 -0.00013 -0.00013 2.09441 A5 2.09406 0.00004 0.00000 0.00021 0.00021 2.09427 A6 2.09458 -0.00001 0.00000 -0.00008 -0.00008 2.09450 A7 2.09429 0.00003 0.00000 0.00011 0.00011 2.09441 A8 2.09462 -0.00002 0.00000 -0.00009 -0.00009 2.09453 A9 2.09427 -0.00001 0.00000 -0.00003 -0.00003 2.09425 A10 2.09429 0.00003 0.00000 0.00007 0.00007 2.09436 A11 2.09407 0.00003 0.00000 0.00020 0.00020 2.09426 A12 2.09483 -0.00005 0.00000 -0.00027 -0.00027 2.09456 A13 2.09448 -0.00001 0.00000 -0.00005 -0.00005 2.09443 A14 2.09459 -0.00002 0.00000 -0.00013 -0.00013 2.09446 A15 2.09411 0.00003 0.00000 0.00018 0.00018 2.09429 A16 2.09440 -0.00001 0.00000 0.00000 0.00000 2.09439 A17 2.09453 -0.00001 0.00000 -0.00005 -0.00005 2.09448 A18 2.09426 0.00001 0.00000 0.00005 0.00005 2.09431 D1 0.00056 -0.00002 0.00000 -0.00070 -0.00070 -0.00014 D2 3.14078 0.00003 0.00000 0.00084 0.00084 -3.14157 D3 -3.14112 -0.00002 0.00000 -0.00064 -0.00064 3.14142 D4 -0.00091 0.00003 0.00000 0.00090 0.00090 -0.00001 D5 0.00026 -0.00001 0.00000 -0.00031 -0.00031 -0.00005 D6 3.14140 0.00001 0.00000 0.00028 0.00028 -3.14150 D7 -3.14124 -0.00001 0.00000 -0.00037 -0.00037 3.14157 D8 -0.00010 0.00001 0.00000 0.00022 0.00022 0.00013 D9 -0.00099 0.00004 0.00000 0.00123 0.00123 0.00024 D10 3.14093 0.00002 0.00000 0.00078 0.00078 -3.14148 D11 -3.14120 -0.00001 0.00000 -0.00032 -0.00032 -3.14152 D12 0.00072 -0.00002 0.00000 -0.00077 -0.00077 -0.00006 D13 0.00060 -0.00002 0.00000 -0.00074 -0.00074 -0.00014 D14 -3.14153 -0.00001 0.00000 -0.00019 -0.00019 3.14146 D15 -3.14132 -0.00001 0.00000 -0.00028 -0.00028 3.14158 D16 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00000 D17 0.00023 -0.00001 0.00000 -0.00028 -0.00028 -0.00005 D18 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14146 D19 -3.14083 -0.00002 0.00000 -0.00083 -0.00083 3.14153 D20 0.00054 -0.00001 0.00000 -0.00042 -0.00042 0.00012 D21 -0.00066 0.00002 0.00000 0.00081 0.00081 0.00015 D22 3.14138 0.00001 0.00000 0.00021 0.00021 -3.14159 D23 3.14116 0.00001 0.00000 0.00040 0.00040 3.14156 D24 0.00001 -0.00001 0.00000 -0.00019 -0.00019 -0.00018 Item Value Threshold Converged? Maximum Force 0.019554 0.000450 NO RMS Force 0.007550 0.000300 NO Maximum Displacement 0.081007 0.001800 NO RMS Displacement 0.028141 0.001200 NO Predicted change in Energy=-4.238424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387640 -0.021013 0.000917 2 6 0 3.769867 -0.021052 0.001431 3 6 0 4.460919 1.175750 0.000751 4 6 0 3.769873 2.372842 -0.000158 5 6 0 2.387899 2.372881 -0.000559 6 6 0 1.696710 1.175876 -0.000111 7 1 0 1.852768 -0.947510 0.001284 8 1 0 4.304632 -0.947620 0.002203 9 1 0 5.530715 1.175845 0.001049 10 1 0 4.304948 3.299210 -0.000564 11 1 0 1.852962 3.299335 -0.001386 12 1 0 0.626902 1.176034 -0.000423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382228 0.000000 3 C 2.393894 1.381988 0.000000 4 C 2.764256 2.393895 1.382236 0.000000 5 C 2.393894 2.764192 2.393854 1.381974 0.000000 6 C 1.382002 2.393872 2.764209 2.393894 1.382231 7 H 1.069806 2.129224 3.363137 3.834062 3.363237 8 H 2.129193 1.069814 2.129114 3.363249 3.834005 9 H 3.363242 2.129120 1.069796 2.129171 3.363063 10 H 3.834052 3.363102 2.129180 1.069795 2.129122 11 H 3.363123 3.833993 3.363191 2.129069 1.069801 12 H 2.129113 3.363220 3.834017 3.363126 2.129214 6 7 8 9 10 6 C 0.000000 7 H 2.129114 0.000000 8 H 3.363109 2.451865 0.000000 9 H 3.834006 4.246874 2.452016 0.000000 10 H 3.363250 4.903858 4.246830 2.451772 0.000000 11 H 2.129200 4.246845 4.903807 4.246773 2.451986 12 H 1.069808 2.451976 4.246836 4.903814 4.246869 11 12 11 H 0.000000 12 H 2.451863 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376798 -0.121293 -0.000005 2 6 0 -0.583225 -1.253015 0.000069 3 6 0 0.793425 -1.131671 -0.000065 4 6 0 1.376781 0.121433 0.000013 5 6 0 0.583354 1.252947 0.000051 6 6 0 -0.793540 1.131600 -0.000047 7 1 0 -2.442464 -0.215313 -0.000061 8 1 0 -1.034818 -2.222843 0.000077 9 1 0 1.407725 -2.007513 -0.000108 10 1 0 2.442458 0.215213 0.000029 11 1 0 1.034755 2.222850 -0.000012 12 1 0 -1.407640 2.007597 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8127347 5.8125323 2.9063168 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.4903182617 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.60D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "benzene_popfullgfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.778853 0.000000 0.000000 0.627206 Ang= 77.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3302322. 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(RHF) = -229.419383955 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384539 -0.000831614 0.000002207 2 6 0.000384592 -0.000866747 -0.000024557 3 6 0.000921823 0.000107824 0.000024483 4 6 0.000559686 0.000726716 -0.000004611 5 6 -0.000564247 0.000764039 -0.000019767 6 6 -0.000922159 0.000087421 0.000017964 7 1 -0.000904723 -0.001558741 0.000004643 8 1 0.000907499 -0.001552452 0.000002949 9 1 0.001810831 -0.000014128 0.000000229 10 1 0.000893361 0.001574659 -0.000002883 11 1 -0.000900777 0.001567636 0.000006455 12 1 -0.001801347 -0.000004614 -0.000007112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810831 RMS 0.000829259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797262 RMS 0.001091274 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.76D-03 DEPred=-4.24D-03 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5184D-01 Trust test= 8.86D-01 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.35284 0.42040 Eigenvalues --- 0.42056 0.46440 0.46461 0.46467 0.50968 RFO step: Lambda=-2.38262140D-05 EMin= 2.15189877D-02 Quartic linear search produced a step of -0.10177. Iteration 1 RMS(Cart)= 0.00345463 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61203 0.00268 0.00249 0.00244 0.00493 2.61696 R2 2.61161 0.00277 0.00247 0.00264 0.00510 2.61671 R3 2.02164 0.00180 0.00573 -0.00170 0.00404 2.02568 R4 2.61158 0.00278 0.00245 0.00267 0.00512 2.61669 R5 2.02165 0.00180 0.00574 -0.00171 0.00403 2.02568 R6 2.61205 0.00268 0.00254 0.00238 0.00492 2.61697 R7 2.02162 0.00181 0.00575 -0.00169 0.00406 2.02568 R8 2.61155 0.00280 0.00247 0.00268 0.00515 2.61670 R9 2.02162 0.00181 0.00575 -0.00169 0.00406 2.02568 R10 2.61204 0.00267 0.00248 0.00243 0.00491 2.61695 R11 2.02163 0.00181 0.00576 -0.00171 0.00405 2.02568 R12 2.02164 0.00180 0.00573 -0.00170 0.00403 2.02568 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09433 0.00000 0.00000 0.00000 0.00001 2.09434 A3 2.09449 -0.00001 0.00000 -0.00004 -0.00004 2.09445 A4 2.09441 0.00000 0.00001 -0.00004 -0.00002 2.09439 A5 2.09427 0.00001 -0.00002 0.00009 0.00007 2.09434 A6 2.09450 -0.00001 0.00001 -0.00006 -0.00005 2.09445 A7 2.09441 0.00000 -0.00001 0.00000 -0.00001 2.09439 A8 2.09453 -0.00001 0.00001 -0.00008 -0.00008 2.09446 A9 2.09425 0.00002 0.00000 0.00009 0.00009 2.09433 A10 2.09436 0.00001 -0.00001 0.00004 0.00004 2.09440 A11 2.09426 0.00001 -0.00002 0.00009 0.00007 2.09433 A12 2.09456 -0.00002 0.00003 -0.00013 -0.00010 2.09446 A13 2.09443 -0.00001 0.00000 -0.00004 -0.00004 2.09439 A14 2.09446 0.00000 0.00001 -0.00002 -0.00001 2.09446 A15 2.09429 0.00001 -0.00002 0.00006 0.00004 2.09434 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09448 -0.00001 0.00001 -0.00004 -0.00003 2.09445 A18 2.09431 0.00000 -0.00001 0.00003 0.00003 2.09434 D1 -0.00014 0.00001 0.00007 0.00003 0.00010 -0.00004 D2 -3.14157 0.00000 -0.00009 0.00017 0.00009 -3.14148 D3 3.14142 0.00001 0.00007 0.00007 0.00014 3.14156 D4 -0.00001 0.00000 -0.00009 0.00021 0.00012 0.00011 D5 -0.00005 0.00000 0.00003 0.00000 0.00004 -0.00002 D6 -3.14150 0.00000 -0.00003 -0.00005 -0.00008 -3.14158 D7 3.14157 0.00000 0.00004 -0.00004 0.00000 3.14157 D8 0.00013 0.00000 -0.00002 -0.00009 -0.00011 0.00002 D9 0.00024 -0.00001 -0.00013 -0.00005 -0.00018 0.00006 D10 -3.14148 0.00000 -0.00008 0.00006 -0.00002 -3.14150 D11 -3.14152 0.00000 0.00003 -0.00019 -0.00016 3.14151 D12 -0.00006 0.00000 0.00008 -0.00008 0.00000 -0.00006 D13 -0.00014 0.00001 0.00008 0.00003 0.00011 -0.00004 D14 3.14146 0.00000 0.00002 0.00014 0.00016 -3.14156 D15 3.14158 0.00000 0.00003 -0.00008 -0.00005 3.14153 D16 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 D17 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D18 -3.14146 0.00000 -0.00001 -0.00015 -0.00016 3.14157 D19 3.14153 0.00000 0.00008 -0.00010 -0.00002 3.14151 D20 0.00012 0.00000 0.00004 -0.00025 -0.00021 -0.00009 D21 0.00015 -0.00001 -0.00008 -0.00002 -0.00010 0.00005 D22 -3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14158 D23 3.14156 0.00000 -0.00004 0.00013 0.00009 -3.14154 D24 -0.00018 0.00001 0.00002 0.00018 0.00020 0.00002 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.009098 0.001800 NO RMS Displacement 0.003455 0.001200 NO Predicted change in Energy=-6.603622D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386346 -0.023306 0.000928 2 6 0 3.771180 -0.023378 0.001411 3 6 0 4.463586 1.175768 0.000830 4 6 0 3.771225 2.375107 -0.000158 5 6 0 2.386527 2.375180 -0.000610 6 6 0 1.694052 1.175915 -0.000094 7 1 0 1.850378 -0.951636 0.001345 8 1 0 4.307054 -0.951765 0.002097 9 1 0 5.535530 1.175781 0.001121 10 1 0 4.307301 3.303376 -0.000634 11 1 0 1.850547 3.303507 -0.001350 12 1 0 0.622110 1.176029 -0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384834 0.000000 3 C 2.398480 1.384695 0.000000 4 C 2.769526 2.398486 1.384839 0.000000 5 C 2.398486 2.769540 2.398493 1.384698 0.000000 6 C 1.384703 2.398493 2.769534 2.398480 1.384831 7 H 1.071942 2.133341 3.369675 3.841468 3.369743 8 H 2.133345 1.071943 2.133284 3.369747 3.841483 9 H 3.369743 2.133287 1.071944 2.133344 3.369686 10 H 3.841468 3.369677 2.133340 1.071942 2.133289 11 H 3.369683 3.841484 3.369755 2.133291 1.071944 12 H 2.133292 3.369752 3.841477 3.369675 2.133338 6 7 8 9 10 6 C 0.000000 7 H 2.133288 0.000000 8 H 3.369689 2.456676 0.000000 9 H 3.841478 4.255144 2.456747 0.000000 10 H 3.369741 4.913410 4.255141 2.456666 0.000000 11 H 2.133339 4.255144 4.913428 4.255152 2.456754 12 H 1.071943 2.456747 4.255153 4.913420 4.255142 11 12 11 H 0.000000 12 H 2.456668 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 -0.270499 1.358087 0.000002 2 6 0 -1.311419 0.444712 0.000032 3 6 0 -1.040895 -0.913300 -0.000003 4 6 0 0.270577 -1.358071 0.000008 5 6 0 1.311394 -0.444786 0.000009 6 6 0 1.040843 0.913359 -0.000021 7 1 0 -0.479977 2.409361 -0.000004 8 1 0 -2.326552 0.789047 -0.000056 9 1 0 -1.846583 -1.620358 -0.000064 10 1 0 0.479932 -2.409370 -0.000046 11 1 0 2.326567 -0.789007 0.000043 12 1 0 1.846614 1.620321 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7902976 5.7902347 2.8951331 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0936199117 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 66 RedAO= T EigKep= 1.64D-03 NBF= 66 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 66 Initial guess from the checkpoint file: "benzene_popfullgfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.744480 0.000000 0.000000 0.667645 Ang= 83.77 deg. Keep R1 ints in memory in canonical form, NReq=3302322. 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(RHF) = -229.419445102 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214210 0.000269135 0.000002137 2 6 -0.000218623 0.000265059 -0.000014609 3 6 -0.000340226 0.000061572 0.000001538 4 6 -0.000118910 -0.000324178 -0.000004672 5 6 0.000124066 -0.000319109 0.000001557 6 6 0.000340509 0.000048823 0.000006701 7 1 -0.000065503 -0.000105493 -0.000000732 8 1 0.000064475 -0.000104625 0.000006420 9 1 0.000122641 -0.000004325 0.000001978 10 1 0.000057815 0.000109713 0.000003144 11 1 -0.000057067 0.000108167 -0.000002570 12 1 -0.000123387 -0.000004739 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340509 RMS 0.000149278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250113 RMS 0.000083656 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-05 DEPred=-6.60D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 7.5989D-01 4.7412D-02 Trust test= 9.26D-01 RLast= 1.58D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33710 0.33718 Eigenvalues --- 0.33719 0.33723 0.33726 0.34868 0.42053 Eigenvalues --- 0.42070 0.46424 0.46453 0.46467 0.56064 RFO step: Lambda=-7.67926529D-07 EMin= 2.15189766D-02 Quartic linear search produced a step of -0.02731. Iteration 1 RMS(Cart)= 0.00014810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61696 -0.00025 -0.00013 -0.00035 -0.00049 2.61647 R2 2.61671 -0.00019 -0.00014 -0.00024 -0.00037 2.61633 R3 2.02568 0.00012 -0.00011 0.00051 0.00040 2.02608 R4 2.61669 -0.00018 -0.00014 -0.00022 -0.00036 2.61634 R5 2.02568 0.00012 -0.00011 0.00051 0.00040 2.02608 R6 2.61697 -0.00025 -0.00013 -0.00036 -0.00050 2.61647 R7 2.02568 0.00012 -0.00011 0.00051 0.00040 2.02608 R8 2.61670 -0.00019 -0.00014 -0.00022 -0.00037 2.61633 R9 2.02568 0.00012 -0.00011 0.00051 0.00040 2.02608 R10 2.61695 -0.00024 -0.00013 -0.00035 -0.00048 2.61647 R11 2.02568 0.00012 -0.00011 0.00050 0.00039 2.02608 R12 2.02568 0.00012 -0.00011 0.00051 0.00040 2.02608 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 A3 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A4 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A5 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 A6 2.09445 0.00000 0.00000 -0.00003 -0.00002 2.09443 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A9 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A10 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A11 2.09433 0.00001 0.00000 0.00003 0.00003 2.09436 A12 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A13 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A14 2.09446 -0.00001 0.00000 -0.00003 -0.00003 2.09442 A15 2.09434 0.00000 0.00000 0.00003 0.00003 2.09436 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A18 2.09434 0.00000 0.00000 0.00003 0.00003 2.09437 D1 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00003 D2 -3.14148 0.00000 0.00000 -0.00016 -0.00016 3.14154 D3 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14156 D4 0.00011 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D5 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D6 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D7 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 0.00002 0.00000 0.00000 -0.00005 -0.00004 -0.00003 D9 0.00006 0.00000 0.00000 -0.00012 -0.00011 -0.00005 D10 -3.14150 0.00000 0.00000 -0.00014 -0.00014 3.14154 D11 3.14151 0.00000 0.00000 0.00011 0.00011 -3.14157 D12 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00003 D13 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D14 -3.14156 0.00000 0.00000 -0.00002 -0.00003 -3.14159 D15 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D18 3.14157 0.00000 0.00000 0.00001 0.00002 3.14158 D19 3.14151 0.00000 0.00000 0.00012 0.00012 -3.14155 D20 -0.00009 0.00000 0.00001 0.00011 0.00011 0.00002 D21 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00003 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D24 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-4.319908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3848 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3847 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0719 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3847 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0719 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3848 -DE/DX = -0.0003 ! ! R7 R(3,9) 1.0719 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3847 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0719 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3848 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0719 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0719 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0002 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9968 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.003 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9998 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.997 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0035 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9965 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0003 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9963 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9998 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0035 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9967 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0033 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9967 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0065 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.002 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0065 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0011 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0011 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0036 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0052 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0049 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0033 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0021 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9984 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0037 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.001 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 179.9985 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0047 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0053 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0026 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0005 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0032 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.386346 -0.023306 0.000928 2 6 0 3.771180 -0.023378 0.001411 3 6 0 4.463586 1.175768 0.000830 4 6 0 3.771225 2.375107 -0.000158 5 6 0 2.386527 2.375180 -0.000610 6 6 0 1.694052 1.175915 -0.000094 7 1 0 1.850378 -0.951636 0.001345 8 1 0 4.307054 -0.951765 0.002097 9 1 0 5.535530 1.175781 0.001121 10 1 0 4.307301 3.303376 -0.000634 11 1 0 1.850547 3.303507 -0.001350 12 1 0 0.622110 1.176029 -0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384834 0.000000 3 C 2.398480 1.384695 0.000000 4 C 2.769526 2.398486 1.384839 0.000000 5 C 2.398486 2.769540 2.398493 1.384698 0.000000 6 C 1.384703 2.398493 2.769534 2.398480 1.384831 7 H 1.071942 2.133341 3.369675 3.841468 3.369743 8 H 2.133345 1.071943 2.133284 3.369747 3.841483 9 H 3.369743 2.133287 1.071944 2.133344 3.369686 10 H 3.841468 3.369677 2.133340 1.071942 2.133289 11 H 3.369683 3.841484 3.369755 2.133291 1.071944 12 H 2.133292 3.369752 3.841477 3.369675 2.133338 6 7 8 9 10 6 C 0.000000 7 H 2.133288 0.000000 8 H 3.369689 2.456676 0.000000 9 H 3.841478 4.255144 2.456747 0.000000 10 H 3.369741 4.913410 4.255141 2.456666 0.000000 11 H 2.133339 4.255144 4.913428 4.255152 2.456754 12 H 1.071943 2.456747 4.255153 4.913420 4.255142 11 12 11 H 0.000000 12 H 2.456668 0.000000 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 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 -0.270499 1.358087 0.000002 2 6 0 -1.311419 0.444712 0.000032 3 6 0 -1.040895 -0.913300 -0.000003 4 6 0 0.270577 -1.358071 0.000008 5 6 0 1.311394 -0.444786 0.000009 6 6 0 1.040843 0.913359 -0.000021 7 1 0 -0.479977 2.409361 -0.000004 8 1 0 -2.326552 0.789047 -0.000056 9 1 0 -1.846583 -1.620358 -0.000064 10 1 0 0.479932 -2.409370 -0.000046 11 1 0 2.326567 -0.789007 0.000043 12 1 0 1.846614 1.620321 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7902976 5.7902347 2.8951331 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17551 -11.17528 -11.17528 -11.17506 -11.17506 Alpha occ. eigenvalues -- -11.17450 -1.15725 -1.01646 -1.01646 -0.82563 Alpha occ. eigenvalues -- -0.82563 -0.71991 -0.63960 -0.62485 -0.59282 Alpha occ. eigenvalues -- -0.59281 -0.50839 -0.49146 -0.49146 -0.33896 Alpha occ. eigenvalues -- -0.33895 Alpha virt. eigenvalues -- 0.15120 0.15120 0.25744 0.32456 0.32456 Alpha virt. eigenvalues -- 0.37203 0.37203 0.37539 0.37567 0.50848 Alpha virt. eigenvalues -- 0.50848 0.52419 0.52420 0.81325 0.83493 Alpha virt. eigenvalues -- 0.87050 0.90670 0.95559 1.00749 1.00749 Alpha virt. eigenvalues -- 1.05373 1.05373 1.08855 1.08855 1.10793 Alpha virt. eigenvalues -- 1.10793 1.13662 1.17875 1.29045 1.31651 Alpha virt. eigenvalues -- 1.31651 1.41524 1.41524 1.42392 1.55801 Alpha virt. eigenvalues -- 1.55801 1.59766 1.72305 1.73301 1.73301 Alpha virt. eigenvalues -- 1.81229 1.81230 2.17258 2.17258 2.77491 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17551 -11.17528 -11.17528 -11.17506 -11.17506 1 1 C 1S 0.40381 0.54803 -0.15752 -0.54792 -0.15567 2 2S 0.04517 0.05711 -0.01641 -0.05339 -0.01517 3 2PX 0.00024 0.00037 0.00015 0.00036 -0.00176 4 2PY -0.00119 -0.00151 0.00048 0.00072 -0.00016 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.08874 -0.05829 0.01672 0.03048 0.00868 7 3PX -0.00793 -0.00571 -0.00802 -0.00262 0.01078 8 3PY 0.03978 0.01536 -0.00632 -0.00258 0.00155 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S -0.40347 -0.13845 0.55287 -0.14019 -0.55247 11 2S -0.04513 -0.01442 0.05762 -0.01367 -0.05384 12 2PX -0.00115 -0.00045 0.00146 0.00041 -0.00075 13 2PY 0.00039 -0.00010 -0.00056 0.00173 -0.00022 14 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 3S 0.08872 0.01470 -0.05882 0.00785 0.03077 16 3PX 0.03841 0.00681 -0.01473 -0.00300 0.00284 17 3PY -0.01303 0.00739 0.00741 -0.01055 0.00195 18 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3 C 1S 0.40365 -0.41035 -0.39585 0.40897 -0.39663 20 2S 0.04515 -0.04276 -0.04125 0.03986 -0.03865 21 2PX 0.00091 -0.00099 -0.00073 -0.00048 -0.00121 22 2PY 0.00080 -0.00064 -0.00087 0.00127 0.00068 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.08873 0.04363 0.04212 -0.02280 0.02204 25 3PX -0.03048 0.01344 0.00430 0.00404 0.00643 26 3PY -0.02675 0.00304 0.01283 -0.00694 -0.00513 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4 C 1S -0.40376 0.54814 -0.15658 0.54835 0.15475 29 2S -0.04516 0.05712 -0.01632 0.05344 0.01508 30 2PX 0.00024 -0.00037 -0.00015 0.00036 -0.00176 31 2PY -0.00119 0.00151 -0.00048 0.00072 -0.00017 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.08873 -0.05830 0.01668 -0.03053 -0.00857 34 3PX -0.00792 0.00573 0.00802 -0.00263 0.01076 35 3PY 0.03978 -0.01536 0.00633 -0.00260 0.00158 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 5 C 1S 0.40346 -0.13756 0.55325 0.13920 0.55258 38 2S 0.04513 -0.01434 0.05765 0.01356 0.05385 39 2PX -0.00115 0.00045 -0.00146 0.00042 -0.00075 40 2PY 0.00039 0.00010 0.00056 0.00173 -0.00022 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.08871 0.01466 -0.05884 -0.00774 -0.03078 43 3PX 0.03841 -0.00681 0.01473 -0.00303 0.00285 44 3PY -0.01302 -0.00738 -0.00742 -0.01053 0.00197 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 6 C 1S -0.40362 -0.40953 -0.39648 -0.40843 0.39741 47 2S -0.04515 -0.04268 -0.04131 -0.03980 0.03873 48 2PX 0.00091 0.00099 0.00072 -0.00048 -0.00121 49 2PY 0.00080 0.00064 0.00087 0.00127 0.00068 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.08872 0.04359 0.04215 0.02274 -0.02213 52 3PX -0.03049 -0.01344 -0.00430 0.00405 0.00646 53 3PY -0.02674 -0.00304 -0.01284 -0.00691 -0.00512 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S -0.00160 -0.00099 0.00028 0.00124 0.00035 56 2S -0.00428 0.00227 -0.00066 -0.00549 -0.00156 57 8 H 1S 0.00160 0.00025 -0.00100 0.00032 0.00125 58 2S 0.00428 -0.00058 0.00229 -0.00140 -0.00553 59 9 H 1S -0.00160 0.00074 0.00071 -0.00093 0.00090 60 2S -0.00428 -0.00170 -0.00164 0.00409 -0.00398 61 10 H 1S 0.00160 -0.00099 0.00028 -0.00125 -0.00035 62 2S 0.00428 0.00228 -0.00065 0.00549 0.00155 63 11 H 1S -0.00160 0.00025 -0.00100 -0.00032 -0.00126 64 2S -0.00428 -0.00057 0.00230 0.00140 0.00553 65 12 H 1S 0.00160 0.00074 0.00072 0.00093 -0.00090 66 2S 0.00428 -0.00170 -0.00165 -0.00409 0.00398 6 7 8 9 10 O O O O O Eigenvalues -- -11.17450 -1.15725 -1.01646 -1.01646 -0.82563 1 1 C 1S 0.40266 -0.09767 -0.03516 -0.13276 -0.10615 2 2S 0.03679 0.10967 0.03775 0.14254 0.10978 3 2PX -0.00023 0.01180 -0.09687 0.03150 -0.03982 4 2PY 0.00117 -0.05916 -0.02678 -0.02200 0.04558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01386 0.18097 0.08219 0.31034 0.33987 7 3PX 0.00061 0.00232 -0.00878 0.00498 -0.01190 8 3PY -0.00306 -0.01166 -0.00518 -0.01195 0.00514 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 C 1S 0.40284 -0.09768 -0.13256 -0.03590 0.03794 11 2S 0.03681 0.10967 0.14233 0.03854 -0.03924 12 2PX -0.00113 0.05713 0.01750 0.03924 0.07356 13 2PY 0.00038 -0.01939 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0.00000 -0.00028 56 57 58 59 60 56 2S 0.08371 57 8 H 1S -0.00028 0.18577 58 2S -0.00080 0.07730 0.08371 59 9 H 1S 0.00000 0.00000 -0.00028 0.18577 60 2S -0.00004 -0.00028 -0.00080 0.07730 0.08371 61 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00028 62 2S 0.00000 0.00000 -0.00004 -0.00028 -0.00080 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00004 0.00000 0.00000 0.00000 -0.00004 65 12 H 1S -0.00028 0.00000 0.00000 0.00000 0.00000 66 2S -0.00080 0.00000 -0.00004 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.18577 62 2S 0.07730 0.08371 63 11 H 1S 0.00000 -0.00028 0.18577 64 2S -0.00028 -0.00080 0.07730 0.08371 65 12 H 1S 0.00000 0.00000 0.00000 -0.00028 0.18577 66 2S 0.00000 -0.00004 -0.00028 -0.00080 0.07730 66 66 2S 0.08371 Gross orbital populations: 1 1 1 C 1S 1.98829 2 2S 0.39888 3 2PX 0.62323 4 2PY 0.59283 5 2PZ 0.40310 6 3S 0.88309 7 3PX 0.26168 8 3PY 0.49132 9 3PZ 0.59690 10 2 C 1S 1.98829 11 2S 0.39888 12 2PX 0.59496 13 2PY 0.62110 14 2PZ 0.40310 15 3S 0.88309 16 3PX 0.47517 17 3PY 0.27783 18 3PZ 0.59690 19 3 C 1S 1.98829 20 2S 0.39888 21 2PX 0.60587 22 2PY 0.61020 23 2PZ 0.40310 24 3S 0.88309 25 3PX 0.39268 26 3PY 0.36032 27 3PZ 0.59690 28 4 C 1S 1.98829 29 2S 0.39888 30 2PX 0.62321 31 2PY 0.59285 32 2PZ 0.40310 33 3S 0.88309 34 3PX 0.26170 35 3PY 0.49130 36 3PZ 0.59690 37 5 C 1S 1.98829 38 2S 0.39888 39 2PX 0.59499 40 2PY 0.62107 41 2PZ 0.40310 42 3S 0.88309 43 3PX 0.47514 44 3PY 0.27785 45 3PZ 0.59690 46 6 C 1S 1.98829 47 2S 0.39888 48 2PX 0.60592 49 2PY 0.61015 50 2PZ 0.40310 51 3S 0.88309 52 3PX 0.39264 53 3PY 0.36036 54 3PZ 0.59690 55 7 H 1S 0.47897 56 2S 0.28171 57 8 H 1S 0.47897 58 2S 0.28171 59 9 H 1S 0.47897 60 2S 0.28171 61 10 H 1S 0.47897 62 2S 0.28171 63 11 H 1S 0.47897 64 2S 0.28171 65 12 H 1S 0.47897 66 2S 0.28171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177716 0.471473 -0.109785 -0.001232 -0.109784 0.471539 2 C 0.471473 5.177721 0.471533 -0.109784 -0.001231 -0.109782 3 C -0.109785 0.471533 5.177721 0.471475 -0.109782 -0.001232 4 C -0.001232 -0.109784 0.471475 5.177717 0.471536 -0.109785 5 C -0.109784 -0.001231 -0.109782 0.471536 5.177722 0.471470 6 C 0.471539 -0.109782 -0.001232 -0.109785 0.471470 5.177720 7 H 0.399559 -0.032386 0.002352 -0.000104 0.002352 -0.032386 8 H -0.032385 0.399559 -0.032386 0.002352 -0.000104 0.002352 9 H 0.002352 -0.032385 0.399559 -0.032385 0.002352 -0.000104 10 H -0.000104 0.002352 -0.032386 0.399559 -0.032385 0.002352 11 H 0.002352 -0.000104 0.002352 -0.032385 0.399559 -0.032386 12 H -0.032385 0.002352 -0.000104 0.002352 -0.032386 0.399559 7 8 9 10 11 12 1 C 0.399559 -0.032385 0.002352 -0.000104 0.002352 -0.032385 2 C -0.032386 0.399559 -0.032385 0.002352 -0.000104 0.002352 3 C 0.002352 -0.032386 0.399559 -0.032386 0.002352 -0.000104 4 C -0.000104 0.002352 -0.032385 0.399559 -0.032385 0.002352 5 C 0.002352 -0.000104 0.002352 -0.032385 0.399559 -0.032386 6 C -0.032386 0.002352 -0.000104 0.002352 -0.032386 0.399559 7 H 0.424091 -0.001363 -0.000036 0.000001 -0.000036 -0.001364 8 H -0.001363 0.424090 -0.001364 -0.000036 0.000001 -0.000036 9 H -0.000036 -0.001364 0.424090 -0.001363 -0.000036 0.000001 10 H 0.000001 -0.000036 -0.001363 0.424091 -0.001364 -0.000036 11 H -0.000036 0.000001 -0.000036 -0.001364 0.424090 -0.001363 12 H -0.001364 -0.000036 0.000001 -0.000036 -0.001363 0.424090 Mulliken charges: 1 1 C -0.239317 2 C -0.239320 3 C -0.239319 4 C -0.239317 5 C -0.239320 6 C -0.239319 7 H 0.239318 8 H 0.239319 9 H 0.239318 10 H 0.239318 11 H 0.239319 12 H 0.239319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C -0.000001 3 C 0.000000 4 C 0.000001 5 C -0.000001 6 C 0.000000 Electronic spatial extent (au): = 453.1048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4698 YY= -31.4699 ZZ= -40.9867 XY= 0.0000 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1723 YY= 3.1722 ZZ= -6.3445 XY= 0.0000 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0009 ZZZ= -0.0002 XYY= -0.0013 XXY= 0.0009 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -257.1308 YYYY= -257.1290 ZZZZ= -43.7282 XXXY= 0.0000 XXXZ= 0.0023 YYYX= 0.0002 YYYZ= 0.0010 ZZZX= 0.0004 ZZZY= 0.0001 XXYY= -85.7100 XXZZ= -61.7307 YYZZ= -61.7303 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0000 N-N= 2.050936199117D+02 E-N=-9.435877807127D+02 KE= 2.290243150954D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.175508 15.886729 2 O -11.175278 15.871658 3 O -11.175278 15.871657 4 O -11.175061 15.872289 5 O -11.175061 15.872289 6 O -11.174496 15.875922 7 O -1.157250 1.469216 8 O -1.016463 1.591191 9 O -1.016459 1.591184 10 O -0.825634 1.447663 11 O -0.825632 1.447658 12 O -0.719909 0.924393 13 O -0.639598 1.263678 14 O -0.624855 1.448775 15 O -0.592815 1.189727 16 O -0.592812 1.189732 17 O -0.508389 0.874381 18 O -0.491462 1.377744 19 O -0.491461 1.377742 20 O -0.338956 1.034264 21 O -0.338953 1.034264 22 V 0.151198 1.215592 23 V 0.151199 1.215590 24 V 0.257437 0.893446 25 V 0.324560 0.945237 26 V 0.324561 0.945236 27 V 0.372032 1.226464 28 V 0.372033 1.226460 29 V 0.375387 1.466821 30 V 0.375670 1.108986 31 V 0.508481 1.583923 32 V 0.508484 1.583920 33 V 0.524194 1.493620 34 V 0.524196 1.493616 35 V 0.813250 1.797313 36 V 0.834933 3.213127 37 V 0.870498 1.936302 38 V 0.906700 1.934649 39 V 0.955586 2.542427 40 V 1.007485 2.882872 41 V 1.007491 2.882887 42 V 1.053729 2.648869 43 V 1.053730 2.648873 44 V 1.088547 2.852185 45 V 1.088552 2.852194 46 V 1.107926 2.785503 47 V 1.107926 2.785508 48 V 1.136620 2.440248 49 V 1.178747 2.804836 50 V 1.290446 3.501353 51 V 1.316510 3.290983 52 V 1.316512 3.290992 53 V 1.415235 3.260679 54 V 1.415236 3.260686 55 V 1.423921 3.610532 56 V 1.558010 2.668270 57 V 1.558013 2.668271 58 V 1.597657 3.220049 59 V 1.723050 2.649214 60 V 1.733008 2.718871 61 V 1.733011 2.718876 62 V 1.812290 3.261560 63 V 1.812298 3.261570 64 V 2.172579 3.366744 65 V 2.172581 3.366744 66 V 2.774914 3.657141 Total kinetic energy from orbitals= 2.290243150954D+02 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C6H6\FREDZIEGLER\16-Nov-2016\0\\# opt hf/3-21g geom=connectivity pop=full gfprint\\benzene_popfullgfprin t\\0,1\C,2.3863456077,-0.0233056576,0.000927794\C,3.7711799626,-0.0233 784542,0.0014112489\C,4.4635862912,1.1757680619,0.0008303612\C,3.77122 45882,2.3751072822,-0.0001581559\C,2.3865265542,2.3751800156,-0.000610 3197\C,1.6940523706,1.1759153425,-0.0000943996\H,1.8503778312,-0.95163 63211,0.0013450633\H,4.3070542127,-0.9517647303,0.0020973921\H,5.53552 9951,1.1757810999,0.0011210416\H,4.3073006724,3.3033756716,-0.00063423 75\H,1.8505471279,3.3035065047,-0.0013504656\H,0.6221097102,1.17602930 49,-0.0004523229\\Version=EM64M-G09RevD.01\State=1-A\HF=-229.4194451\R MSD=1.018e-09\RMSF=1.493e-04\Dipole=0.0000004,0.0000004,-0.000053\Quad rupole=2.3585306,2.3584829,-4.7170135,-0.0000319,0.0020816,-0.0044513\ PG=C01 [X(C6H6)]\\@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 19:49:09 2016.