Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Benzene\ELC_BENZ ENE_OPT_631Gdp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- optimisation benzene -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.4065 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56168 -2.41787 0.00008 H 1.81322 -1.69524 -0.00015 H 2.3748 0.72248 0.00001 H 0.56154 2.41789 0.00002 H -1.81312 1.69536 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,6) 1.3961 estimate D2E/DX2 ! ! R3 R(1,7) 1.0861 estimate D2E/DX2 ! ! R4 R(2,3) 1.3961 estimate D2E/DX2 ! ! R5 R(2,8) 1.0861 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.0861 estimate D2E/DX2 ! ! R8 R(4,5) 1.3961 estimate D2E/DX2 ! ! R9 R(4,10) 1.0861 estimate D2E/DX2 ! ! R10 R(5,6) 1.3963 estimate D2E/DX2 ! ! R11 R(5,11) 1.0861 estimate D2E/DX2 ! ! R12 R(6,12) 1.0861 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9982 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9968 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.005 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.002 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9911 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9997 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0083 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.992 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9982 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9905 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0113 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0023 estimate D2E/DX2 ! ! A14 A(4,5,11) 120.0044 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.9932 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9996 estimate D2E/DX2 ! ! A17 A(1,6,12) 120.006 estimate D2E/DX2 ! ! A18 A(5,6,12) 119.9944 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0059 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9978 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.99 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0019 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0055 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9971 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.9986 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.007 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0118 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9913 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9963 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0006 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0063 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9942 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.9968 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0027 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0051 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.9942 estimate D2E/DX2 ! ! D19 D(10,4,5,6) 179.9945 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0054 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.011 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9974 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9999 estimate D2E/DX2 ! ! D24 D(11,5,6,12) -0.0083 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.335761 -0.406391 0.000004 2 6 0 -0.315820 -1.359989 0.000067 3 6 0 1.019810 -0.953600 -0.000055 4 6 0 1.335726 0.406504 0.000008 5 6 0 0.315934 1.359960 0.000061 6 6 0 -1.019889 0.953518 -0.000057 7 1 0 -2.374763 -0.722630 -0.000065 8 1 0 -0.561676 -2.417868 0.000078 9 1 0 1.813217 -1.695237 -0.000148 10 1 0 2.374802 0.722479 0.000009 11 1 0 0.561541 2.417890 0.000015 12 1 0 -1.813119 1.695355 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396291 0.000000 3 C 2.418295 1.396087 0.000000 4 C 2.792426 2.418285 1.396312 0.000000 5 C 2.418283 2.792353 2.418264 1.396085 0.000000 6 C 1.396112 2.418270 2.792395 2.418294 1.396287 7 H 1.086063 2.155336 3.402422 3.878488 3.402504 8 H 2.155284 1.086072 2.155268 3.402530 3.878425 9 H 3.402526 2.155270 1.086057 2.155299 3.402365 10 H 3.878482 3.402370 2.155283 1.086057 2.155300 11 H 3.402399 3.878419 3.402493 2.155235 1.086066 12 H 2.155274 3.402504 3.878460 3.402405 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155262 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482401 0.000000 10 H 3.402544 4.964545 4.299382 2.482081 0.000000 11 H 2.155297 4.299389 4.964491 4.299361 2.482405 12 H 1.086064 2.482357 4.299385 4.964517 4.299438 11 12 11 H 0.000000 12 H 2.482150 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 -1.335934 0.405822 -0.000004 2 6 0 -0.316399 1.359854 -0.000067 3 6 0 1.019404 0.954034 0.000055 4 6 0 1.335899 -0.405935 -0.000008 5 6 0 0.316513 -1.359825 -0.000061 6 6 0 -1.019483 -0.953952 0.000057 7 1 0 -2.375071 0.721618 0.000065 8 1 0 -0.562706 2.417629 -0.000078 9 1 0 1.812495 1.696009 0.000148 10 1 0 2.375110 -0.721467 -0.000009 11 1 0 0.562571 -2.417651 -0.000015 12 1 0 -1.812397 -1.696127 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908677 5.6907073 2.8453938 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654267493 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.18D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=27367172. 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(RB3LYP) = -232.258204128 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0101 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18793 -10.18766 -10.18766 -10.18711 -10.18711 Alpha occ. eigenvalues -- -10.18684 -0.84678 -0.74005 -0.74005 -0.59740 Alpha occ. eigenvalues -- -0.59740 -0.51795 -0.45822 -0.43854 -0.41657 Alpha occ. eigenvalues -- -0.41656 -0.35998 -0.33962 -0.33960 -0.24691 Alpha occ. eigenvalues -- -0.24691 Alpha virt. eigenvalues -- 0.00267 0.00268 0.09117 0.14516 0.14517 Alpha virt. eigenvalues -- 0.16190 0.18187 0.18188 0.19074 0.30073 Alpha virt. eigenvalues -- 0.30074 0.31820 0.31822 0.46726 0.52700 Alpha virt. eigenvalues -- 0.54834 0.55040 0.56115 0.59184 0.60124 Alpha virt. eigenvalues -- 0.60126 0.60154 0.60154 0.62467 0.62467 Alpha virt. eigenvalues -- 0.66712 0.66713 0.74251 0.81990 0.81990 Alpha virt. eigenvalues -- 0.82632 0.84427 0.84428 0.92466 0.93699 Alpha virt. eigenvalues -- 0.93701 0.95845 1.07892 1.07893 1.12961 Alpha virt. eigenvalues -- 1.12964 1.20179 1.26174 1.30038 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42836 1.42838 1.43162 1.43164 Alpha virt. eigenvalues -- 1.75003 1.75784 1.81489 1.88214 1.92376 Alpha virt. eigenvalues -- 1.92377 1.96914 1.96915 1.97803 1.97804 Alpha virt. eigenvalues -- 2.02383 2.07417 2.07418 2.29653 2.29655 Alpha virt. eigenvalues -- 2.35667 2.35671 2.36699 2.41103 2.41494 Alpha virt. eigenvalues -- 2.41497 2.44331 2.44332 2.49462 2.49465 Alpha virt. eigenvalues -- 2.52597 2.59337 2.60037 2.60038 2.65789 Alpha virt. eigenvalues -- 2.77196 2.81148 2.81151 3.04930 3.04933 Alpha virt. eigenvalues -- 3.19265 3.23528 3.24815 3.24816 3.39479 Alpha virt. eigenvalues -- 3.50924 3.50926 3.95291 4.13047 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43905 4.43905 4.83093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803178 0.549449 -0.035801 -0.040520 -0.035802 0.549605 2 C 0.549449 4.803161 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549443 -0.035802 -0.040522 4 C -0.040520 -0.035802 0.549443 4.803173 0.549614 -0.035802 5 C -0.035802 -0.040525 -0.035802 0.549614 4.803156 0.549453 6 C 0.549605 -0.035803 -0.040522 -0.035802 0.549453 4.803180 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368559 -0.042252 0.004829 0.000601 0.004829 9 H 0.004828 -0.042250 0.368561 -0.042252 0.004829 0.000601 10 H 0.000601 0.004829 -0.042252 0.368562 -0.042249 0.004828 11 H 0.004829 0.000601 0.004829 -0.042254 0.368559 -0.042253 12 H -0.042251 0.004829 0.000601 0.004829 -0.042250 0.368561 7 8 9 10 11 12 1 C 0.368561 -0.042254 0.004828 0.000601 0.004829 -0.042251 2 C -0.042249 0.368559 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042252 0.004829 0.000601 4 C 0.000601 0.004829 -0.042252 0.368562 -0.042254 0.004829 5 C 0.004829 0.000601 0.004829 -0.042249 0.368559 -0.042250 6 C -0.042251 0.004829 0.000601 0.004828 -0.042253 0.368561 7 H 0.634528 -0.006454 -0.000189 0.000015 -0.000189 -0.006454 8 H -0.006454 0.634543 -0.006454 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006454 0.634533 -0.006455 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006455 0.634529 -0.006454 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006454 0.634544 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634532 Mulliken charges: 1 1 C -0.084423 2 C -0.084414 3 C -0.084427 4 C -0.084420 5 C -0.084414 6 C -0.084428 7 H 0.084424 8 H 0.084417 9 H 0.084422 10 H 0.084424 11 H 0.084417 12 H 0.084422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000001 2 C 0.000003 3 C -0.000006 4 C 0.000004 5 C 0.000003 6 C -0.000005 Electronic spatial extent (au): = 458.0731 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= -31.4721 YY= -31.4731 ZZ= -38.5313 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3534 YY= 2.3525 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0017 ZZZ= 0.0001 XYY= -0.0021 XXY= 0.0017 XXZ= 0.0007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.6755 YYYY= -270.6767 ZZZZ= -39.8988 XXXY= 0.0005 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= -0.0003 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -90.2258 XXZZ= -60.4101 YYZZ= -60.4089 XXYZ= 0.0007 YYXZ= 0.0005 ZZXY= 0.0000 N-N= 2.032654267493D+02 E-N=-9.439024381132D+02 KE= 2.299466471547D+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 0.000084930 -0.000050206 -0.000002508 2 6 -0.000088102 0.000053462 -0.000013961 3 6 0.000027748 0.000116170 0.000010750 4 6 -0.000032773 -0.000130551 -0.000000443 5 6 -0.000092433 -0.000011810 -0.000014940 6 6 0.000093420 0.000019276 0.000014775 7 1 -0.000186392 -0.000053395 0.000003523 8 1 -0.000031690 -0.000186802 0.000000222 9 1 0.000136082 -0.000144194 0.000002645 10 1 0.000184585 0.000073470 -0.000001217 11 1 0.000049727 0.000187434 0.000004347 12 1 -0.000145102 0.000127147 -0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187434 RMS 0.000091047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197976 RMS 0.000081986 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02139 0.02140 0.02140 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35271 0.35271 Eigenvalues --- 0.35271 0.35272 0.35272 0.35272 0.41956 Eigenvalues --- 0.41958 0.46240 0.46256 0.46258 0.46274 RFO step: Lambda=-9.51824027D-07 EMin= 2.13825243D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031348 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00010 0.00000 0.00021 0.00021 2.63882 R2 2.63827 0.00018 0.00000 0.00039 0.00039 2.63866 R3 2.05236 0.00019 0.00000 0.00055 0.00055 2.05291 R4 2.63822 0.00019 0.00000 0.00041 0.00041 2.63864 R5 2.05238 0.00019 0.00000 0.00054 0.00054 2.05292 R6 2.63865 0.00009 0.00000 0.00019 0.00019 2.63884 R7 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 R8 2.63822 0.00020 0.00000 0.00042 0.00042 2.63864 R9 2.05235 0.00020 0.00000 0.00056 0.00056 2.05291 R10 2.63860 0.00010 0.00000 0.00021 0.00021 2.63881 R11 2.05237 0.00019 0.00000 0.00055 0.00055 2.05292 R12 2.05236 0.00019 0.00000 0.00055 0.00055 2.05291 A1 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A2 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A3 2.09448 -0.00001 0.00000 -0.00004 -0.00004 2.09445 A4 2.09443 -0.00001 0.00000 -0.00003 -0.00003 2.09440 A5 2.09424 0.00002 0.00000 0.00009 0.00009 2.09433 A6 2.09451 -0.00001 0.00000 -0.00006 -0.00006 2.09445 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A8 2.09454 -0.00001 0.00000 -0.00008 -0.00008 2.09446 A9 2.09426 0.00001 0.00000 0.00008 0.00008 2.09433 A10 2.09436 0.00001 0.00000 0.00003 0.00003 2.09440 A11 2.09423 0.00001 0.00000 0.00009 0.00009 2.09432 A12 2.09459 -0.00002 0.00000 -0.00013 -0.00013 2.09447 A13 2.09444 -0.00001 0.00000 -0.00004 -0.00004 2.09440 A14 2.09447 0.00000 0.00000 -0.00002 -0.00002 2.09445 A15 2.09428 0.00001 0.00000 0.00005 0.00005 2.09433 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A17 2.09450 -0.00001 0.00000 -0.00004 -0.00004 2.09446 A18 2.09430 0.00001 0.00000 0.00004 0.00004 2.09434 D1 -0.00010 0.00000 0.00000 0.00014 0.00014 0.00004 D2 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14157 D3 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14155 D4 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D5 -0.00010 0.00000 0.00000 0.00012 0.00012 0.00002 D6 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D7 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D8 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D9 0.00021 -0.00001 0.00000 -0.00028 -0.00028 -0.00007 D10 -3.14144 0.00000 0.00000 -0.00018 -0.00018 3.14157 D11 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D12 0.00001 0.00000 0.00000 0.00003 0.00003 0.00004 D13 -0.00011 0.00000 0.00000 0.00015 0.00015 0.00004 D14 3.14149 0.00000 0.00000 0.00012 0.00012 -3.14157 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D17 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D18 -3.14149 0.00000 0.00000 -0.00012 -0.00012 3.14157 D19 3.14150 0.00000 0.00000 0.00014 0.00014 -3.14155 D20 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D21 0.00019 -0.00001 0.00000 -0.00024 -0.00024 -0.00005 D22 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14157 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00001 Item Value Threshold Converged? Maximum Force 0.000198 0.000015 NO RMS Force 0.000082 0.000010 NO Maximum Displacement 0.000869 0.000060 NO RMS Displacement 0.000313 0.000040 NO Predicted change in Energy=-4.759120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335890 -0.406456 -0.000014 2 6 0 -0.315894 -1.360157 -0.000040 3 6 0 1.019943 -0.953699 0.000002 4 6 0 1.335875 0.406506 -0.000019 5 6 0 0.315946 1.360144 -0.000030 6 6 0 -1.019979 0.953659 0.000004 7 1 0 -2.375179 -0.722750 -0.000011 8 1 0 -0.561747 -2.418328 -0.000030 9 1 0 1.813513 -1.695596 0.000008 10 1 0 2.375204 0.722668 -0.000006 11 1 0 0.561668 2.418345 -0.000027 12 1 0 -1.813457 1.695654 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396401 0.000000 3 C 2.418558 1.396306 0.000000 4 C 2.792710 2.418561 1.396413 0.000000 5 C 2.418560 2.792715 2.418570 1.396309 0.000000 6 C 1.396320 2.418569 2.792722 2.418558 1.396398 7 H 1.086354 2.155677 3.402968 3.879064 3.403028 8 H 2.155673 1.086356 2.155663 3.403036 3.879071 9 H 3.403031 2.155666 1.086354 2.155683 3.402977 10 H 3.879064 3.402965 2.155676 1.086354 2.155671 11 H 3.402973 3.879071 3.403043 2.155666 1.086356 12 H 2.155675 3.403039 3.879076 3.402968 2.155673 6 7 8 9 10 6 C 0.000000 7 H 2.155670 0.000000 8 H 3.402979 2.482644 0.000000 9 H 3.879076 4.300183 2.482781 0.000000 10 H 3.403032 4.965418 4.300179 2.482640 0.000000 11 H 2.155671 4.300180 4.965427 4.300190 2.482787 12 H 1.086354 2.482782 4.300189 4.965430 4.300184 11 12 11 H 0.000000 12 H 2.482640 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 0.049434 1.395480 -0.000001 2 6 0 1.233264 0.654884 0.000025 3 6 0 1.183814 -0.740546 -0.000017 4 6 0 -0.049488 -1.395478 0.000004 5 6 0 -1.233240 -0.654930 0.000015 6 6 0 -1.183786 0.740591 -0.000019 7 1 0 0.087972 2.481150 -0.000004 8 1 0 2.192692 1.164459 0.000015 9 1 0 2.104758 -1.316764 -0.000023 10 1 0 -0.087888 -2.481153 -0.000008 11 1 0 -2.192731 -1.164388 0.000012 12 1 0 -2.104801 1.316695 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893346 5.6892786 2.8446533 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2371524883 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Benzene\ELC_BENZENE_OPT_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.792661 0.000000 0.000001 0.609663 Ang= -75.13 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -232.258203629 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0101 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 0.000022901 -0.000026897 -0.000000857 2 6 -0.000038308 0.000014952 0.000006077 3 6 0.000026818 0.000053361 -0.000005467 4 6 0.000001812 -0.000054773 0.000001605 5 6 -0.000043533 0.000004393 0.000003494 6 6 0.000030764 0.000008746 -0.000003227 7 1 0.000005243 0.000005873 -0.000000007 8 1 0.000006056 0.000006730 -0.000001122 9 1 -0.000008589 0.000001049 0.000000484 10 1 -0.000008307 0.000003889 -0.000000535 11 1 0.000003441 -0.000009203 -0.000000525 12 1 0.000001703 -0.000008120 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054773 RMS 0.000019010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050161 RMS 0.000010519 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 4.98D-07 DEPred=-4.76D-07 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.71D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.02138 0.02138 0.02138 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02149 0.15845 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21994 0.22000 0.22004 0.34989 0.35271 Eigenvalues --- 0.35272 0.35272 0.35272 0.35289 0.41956 Eigenvalues --- 0.41958 0.44832 0.46255 0.46258 0.50601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95521 0.04479 Iteration 1 RMS(Cart)= 0.00003184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63882 -0.00004 -0.00001 -0.00007 -0.00008 2.63874 R2 2.63866 -0.00001 -0.00002 0.00001 -0.00001 2.63865 R3 2.05291 -0.00001 -0.00002 0.00001 -0.00001 2.05290 R4 2.63864 0.00001 -0.00002 0.00004 0.00002 2.63866 R5 2.05292 -0.00001 -0.00002 0.00001 -0.00001 2.05290 R6 2.63884 -0.00005 -0.00001 -0.00009 -0.00010 2.63874 R7 2.05291 -0.00001 -0.00003 0.00001 -0.00001 2.05290 R8 2.63864 0.00001 -0.00002 0.00004 0.00002 2.63866 R9 2.05291 -0.00001 -0.00003 0.00001 -0.00001 2.05290 R10 2.63881 -0.00004 -0.00001 -0.00006 -0.00007 2.63874 R11 2.05292 -0.00001 -0.00002 0.00001 -0.00002 2.05290 R12 2.05291 -0.00001 -0.00002 0.00001 -0.00001 2.05290 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09434 0.00001 0.00000 0.00003 0.00003 2.09437 A3 2.09445 0.00000 0.00000 -0.00003 -0.00003 2.09442 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00000 0.00000 0.00003 0.00002 2.09435 A6 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A8 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A9 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00004 0.00003 2.09436 A12 2.09447 0.00000 0.00001 -0.00004 -0.00003 2.09444 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A15 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09443 A18 2.09434 0.00000 0.00000 0.00002 0.00002 2.09436 D1 0.00004 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14158 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D7 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D9 -0.00007 0.00000 0.00001 0.00008 0.00009 0.00002 D10 3.14157 0.00000 0.00001 0.00003 0.00003 -3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00001 D14 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D19 -3.14155 0.00000 -0.00001 -0.00004 -0.00005 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00005 0.00000 0.00001 0.00005 0.00006 0.00001 D22 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D24 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000068 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-7.017448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335871 -0.406462 -0.000011 2 6 0 -0.315903 -1.360134 -0.000009 3 6 0 1.019943 -0.953667 -0.000018 4 6 0 1.335864 0.406485 -0.000011 5 6 0 0.315928 1.360127 -0.000005 6 6 0 -1.019960 0.953647 -0.000013 7 1 0 -2.375165 -0.722723 -0.000013 8 1 0 -0.561727 -2.418304 -0.000010 9 1 0 1.813482 -1.695589 -0.000023 10 1 0 2.375177 0.722680 -0.000011 11 1 0 0.561687 2.418312 -0.000005 12 1 0 -1.813453 1.695618 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792675 2.418529 1.396318 0.000000 6 C 1.396316 2.418529 2.792679 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155644 1.086348 12 H 2.155650 3.402981 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482650 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300139 2.482646 0.000000 11 H 2.155655 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482719 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.225856 0.668610 0.000000 2 6 0 -0.033868 1.395926 -0.000002 3 6 0 1.191963 0.727316 0.000007 4 6 0 1.225844 -0.668632 0.000000 5 6 0 0.033893 -1.395926 -0.000006 6 6 0 -1.191976 -0.727294 0.000001 7 1 0 -2.179552 1.188819 0.000002 8 1 0 -0.060270 2.481954 -0.000001 9 1 0 2.119326 1.293133 0.000011 10 1 0 2.179572 -1.188781 0.000000 11 1 0 0.060228 -2.481955 -0.000007 12 1 0 -2.119304 -1.293169 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894656 5.6894444 2.8447275 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397121674 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.19D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Benzene\ELC_BENZENE_OPT_631Gdp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.850719 0.000000 0.000000 -0.525621 Ang= 63.42 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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(RB3LYP) = -232.258203262 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0101 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 0.000002871 -0.000016534 0.000000054 2 6 -0.000021553 0.000002619 -0.000001085 3 6 0.000010093 0.000009690 0.000001049 4 6 0.000008841 -0.000021857 -0.000000185 5 6 -0.000017362 0.000006504 -0.000000854 6 6 0.000017216 0.000019548 0.000000796 7 1 0.000001686 0.000001725 0.000000100 8 1 0.000004022 0.000001823 0.000000070 9 1 -0.000002975 0.000000047 -0.000000006 10 1 -0.000003204 0.000003151 -0.000000015 11 1 0.000000856 -0.000003026 0.000000189 12 1 -0.000000492 -0.000003690 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021857 RMS 0.000008513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012686 RMS 0.000003816 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.67D-07 DEPred=-7.02D-09 R=-5.22D+01 Trust test=-5.22D+01 RLast= 2.60D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.02137 0.02138 0.02138 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02242 0.12674 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16634 Eigenvalues --- 0.21964 0.22000 0.22020 0.33457 0.35177 Eigenvalues --- 0.35271 0.35272 0.35272 0.35272 0.35325 Eigenvalues --- 0.41956 0.41958 0.46228 0.46258 0.55854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.42014 -0.40657 -0.01357 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63874 -0.00001 -0.00003 -0.00001 -0.00004 2.63870 R2 2.63865 0.00001 0.00000 0.00003 0.00004 2.63869 R3 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R4 2.63866 0.00001 0.00001 0.00002 0.00003 2.63869 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00001 -0.00004 0.00000 -0.00004 2.63869 R7 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R8 2.63866 0.00001 0.00001 0.00002 0.00004 2.63870 R9 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R10 2.63874 -0.00001 -0.00003 -0.00002 -0.00005 2.63869 R11 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R12 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09437 0.00000 0.00001 -0.00001 0.00001 2.09438 A3 2.09442 0.00000 -0.00001 0.00000 -0.00001 2.09441 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09435 0.00000 0.00001 0.00003 0.00005 2.09440 A6 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A7 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A8 2.09442 0.00000 -0.00002 0.00000 -0.00002 2.09440 A9 2.09437 0.00000 0.00002 0.00000 0.00002 2.09438 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09436 0.00000 0.00002 0.00003 0.00005 2.09441 A12 2.09444 -0.00001 -0.00001 -0.00004 -0.00005 2.09438 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09440 A15 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A16 2.09439 0.00000 0.00000 0.00000 0.00000 2.09440 A17 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A18 2.09436 0.00000 0.00001 0.00003 0.00004 2.09440 D1 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D2 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D3 3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14159 D4 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D5 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00002 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00000 D10 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 D13 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 D18 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D19 3.14159 0.00000 -0.00002 0.00002 0.00001 3.14159 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 D22 -3.14159 0.00000 0.00001 -0.00002 0.00000 -3.14159 D23 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D24 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.887967D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3964 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3963 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3964 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3963 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0863 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9999 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9987 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9977 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.0016 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9985 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9999 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9978 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0023 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0001 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.0012 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9987 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.002 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.998 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0005 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0005 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0001 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0004 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0003 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0005 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0004 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0001 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0003 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0003 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9996 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0007 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9998 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -179.9999 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335871 -0.406462 -0.000011 2 6 0 -0.315903 -1.360134 -0.000009 3 6 0 1.019943 -0.953667 -0.000018 4 6 0 1.335864 0.406485 -0.000011 5 6 0 0.315928 1.360127 -0.000005 6 6 0 -1.019960 0.953647 -0.000013 7 1 0 -2.375165 -0.722723 -0.000013 8 1 0 -0.561727 -2.418304 -0.000010 9 1 0 1.813482 -1.695589 -0.000023 10 1 0 2.375177 0.722680 -0.000011 11 1 0 0.561687 2.418312 -0.000005 12 1 0 -1.813453 1.695618 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396362 0.000000 3 C 2.418532 1.396317 0.000000 4 C 2.792679 2.418528 1.396359 0.000000 5 C 2.418528 2.792675 2.418529 1.396318 0.000000 6 C 1.396316 2.418529 2.792679 2.418532 1.396360 7 H 1.086348 2.155656 3.402954 3.879027 3.402975 8 H 2.155645 1.086348 2.155654 3.402982 3.879023 9 H 3.402980 2.155646 1.086348 2.155651 3.402950 10 H 3.879027 3.402944 2.155644 1.086348 2.155655 11 H 3.402951 3.879023 3.402975 2.155644 1.086348 12 H 2.155650 3.402981 3.879026 3.402949 2.155647 6 7 8 9 10 6 C 0.000000 7 H 2.155642 0.000000 8 H 3.402944 2.482650 0.000000 9 H 3.879026 4.300143 2.482727 0.000000 10 H 3.402985 4.965374 4.300139 2.482646 0.000000 11 H 2.155655 4.300139 4.965371 4.300136 2.482723 12 H 1.086348 2.482719 4.300136 4.965374 4.300143 11 12 11 H 0.000000 12 H 2.482655 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 -1.225856 0.668610 0.000000 2 6 0 -0.033868 1.395926 -0.000002 3 6 0 1.191963 0.727316 0.000007 4 6 0 1.225844 -0.668632 0.000000 5 6 0 0.033893 -1.395926 -0.000006 6 6 0 -1.191976 -0.727294 0.000001 7 1 0 -2.179552 1.188819 0.000002 8 1 0 -0.060270 2.481954 -0.000001 9 1 0 2.119326 1.293133 0.000011 10 1 0 2.179572 -1.188781 0.000000 11 1 0 0.060228 -2.481955 -0.000007 12 1 0 -2.119304 -1.293169 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894656 5.6894444 2.8447275 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18800 -10.18774 -10.18774 -10.18718 -10.18718 Alpha occ. eigenvalues -- -10.18692 -0.84671 -0.74000 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43851 -0.41653 Alpha occ. eigenvalues -- -0.41653 -0.35994 -0.33960 -0.33960 -0.24690 Alpha occ. eigenvalues -- -0.24690 Alpha virt. eigenvalues -- 0.00264 0.00264 0.09108 0.14509 0.14509 Alpha virt. eigenvalues -- 0.16182 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46729 0.52701 Alpha virt. eigenvalues -- 0.54814 0.55037 0.56101 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60116 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81973 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93694 0.95831 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12952 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40666 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92334 Alpha virt. eigenvalues -- 1.92335 1.96897 1.96897 1.97796 1.97796 Alpha virt. eigenvalues -- 2.02378 2.07399 2.07399 2.29635 2.29635 Alpha virt. eigenvalues -- 2.35628 2.35628 2.36675 2.41072 2.41472 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49442 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60000 2.65760 Alpha virt. eigenvalues -- 2.77145 2.81101 2.81101 3.04871 3.04871 Alpha virt. eigenvalues -- 3.19222 3.23462 3.24751 3.24751 3.39403 Alpha virt. eigenvalues -- 3.50853 3.50853 3.95208 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16187 4.43895 4.43895 4.83051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803313 0.549447 -0.035811 -0.040485 -0.035811 0.549482 2 C 0.549447 4.803311 0.549481 -0.035811 -0.040486 -0.035811 3 C -0.035811 0.549481 4.803308 0.549446 -0.035811 -0.040485 4 C -0.040485 -0.035811 0.549446 4.803313 0.549482 -0.035811 5 C -0.035811 -0.040486 -0.035811 0.549482 4.803311 0.549446 6 C 0.549482 -0.035811 -0.040485 -0.035811 0.549446 4.803308 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042223 8 H -0.042224 0.368527 -0.042223 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368527 -0.042224 0.004823 0.000599 10 H 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 11 H 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368527 7 8 9 10 11 12 1 C 0.368528 -0.042224 0.004823 0.000599 0.004823 -0.042224 2 C -0.042223 0.368527 -0.042224 0.004823 0.000599 0.004823 3 C 0.004823 -0.042223 0.368527 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042223 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042223 0.004823 0.000599 0.004823 -0.042224 0.368527 7 H 0.634471 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634473 -0.006445 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006445 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634471 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634473 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634473 Mulliken charges: 1 1 C -0.084459 2 C -0.084456 3 C -0.084454 4 C -0.084459 5 C -0.084456 6 C -0.084453 7 H 0.084457 8 H 0.084456 9 H 0.084456 10 H 0.084457 11 H 0.084456 12 H 0.084456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C -0.000001 3 C 0.000002 4 C -0.000002 5 C -0.000001 6 C 0.000003 Electronic spatial extent (au): = 458.1730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4728 YY= -31.4728 ZZ= -38.5350 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3540 ZZ= -4.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0007 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7415 YYYY= -270.7413 ZZZZ= -39.9047 XXXY= -0.0001 XXXZ= -0.0001 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= -0.0002 XXYY= -90.2472 XXZZ= -60.4292 YYZZ= -60.4290 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032397121674D+02 E-N=-9.438473216162D+02 KE= 2.299421331290D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|C6H6|EL1612|09-M ar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||optimisation benzene||0,1|C,-1.3358714328,-0.4064622706,- 0.0000113545|C,-0.3159029805,-1.3601341557,-0.0000091481|C,1.019943360 5,-0.9536669566,-0.000018124|C,1.3358643871,0.406484972,-0.0000109558| C,0.3159277,1.3601270744,-0.0000052892|C,-1.0199602371,0.9536471325,-0 .0000126703|H,-2.375164764,-0.7227225005,-0.0000132103|H,-0.5617271971 ,-2.4183038752,-0.0000103752|H,1.8134817714,-1.6955889334,-0.00002265| H,2.375177498,0.7226804324,-0.0000114638|H,0.5616866814,2.4183120467,- 0.0000046418|H,-1.8134527868,1.6956180341,-0.0000121172||Version=EM64W -G09RevD.01|State=1-A|HF=-232.2582033|RMSD=7.065e-009|RMSF=8.513e-006| Dipole=-0.0000005,0.,-0.0000014|Quadrupole=1.7502169,1.750154,-3.50037 09,0.0000004,-0.0000033,0.0000092|PG=C01 [X(C6H6)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 11:08:13 2015.