Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69594/Gau-13917.inp -scrdir=/home/scan-user-1/run/69594/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13918. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3656880.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ benzene freq ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.33576 -0.40639 0. C -0.31582 -1.35999 0.00007 C 1.01981 -0.9536 -0.00006 C 1.33573 0.40651 0.00001 C 0.31593 1.35996 0.00006 C -1.01989 0.95352 -0.00006 H -2.37476 -0.72263 -0.00007 H -0.56167 -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 1.69535 -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) 119.9981 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9968 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0051 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) 120.0068 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9998 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0082 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.992 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9981 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9906 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0113 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0024 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 -0.406393 0.000004 2 6 0 -0.315819 -1.359989 0.000067 3 6 0 1.019811 -0.953598 -0.000055 4 6 0 1.335726 0.406505 0.000008 5 6 0 0.315932 1.359960 0.000061 6 6 0 -1.019890 0.953517 -0.000057 7 1 0 -2.374762 -0.722633 -0.000065 8 1 0 -0.561673 -2.417869 0.000078 9 1 0 1.813219 -1.695235 -0.000148 10 1 0 2.374801 0.722481 0.000009 11 1 0 0.561538 2.417891 0.000015 12 1 0 -1.813121 1.695353 -0.000059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.418295 1.396088 0.000000 4 C 2.792427 2.418285 1.396310 0.000000 5 C 2.418283 2.792352 2.418263 1.396086 0.000000 6 C 1.396112 2.418269 2.792395 2.418295 1.396287 7 H 1.086062 2.155335 3.402421 3.878489 3.402503 8 H 2.155284 1.086073 2.155268 3.402530 3.878425 9 H 3.402527 2.155271 1.086058 2.155298 3.402365 10 H 3.878483 3.402369 2.155282 1.086056 2.155301 11 H 3.402400 3.878419 3.402492 2.155236 1.086066 12 H 2.155275 3.402503 3.878459 3.402406 2.155309 6 7 8 9 10 6 C 0.000000 7 H 2.155263 0.000000 8 H 3.402382 2.482160 0.000000 9 H 3.878452 4.299435 2.482400 0.000000 10 H 3.402544 4.964545 4.299381 2.482081 0.000000 11 H 2.155297 4.299389 4.964492 4.299362 2.482406 12 H 1.086064 2.482357 4.299386 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 -1.336943 0.402488 -0.000004 2 6 0 -0.319792 1.359060 -0.000067 3 6 0 1.017020 0.956574 0.000055 4 6 0 1.336908 -0.402600 -0.000008 5 6 0 0.319905 -1.359031 -0.000061 6 6 0 -1.017099 -0.956493 0.000057 7 1 0 -2.376864 0.715690 0.000065 8 1 0 -0.568736 2.416217 -0.000078 9 1 0 1.808257 1.700527 0.000148 10 1 0 2.376902 -0.715538 -0.000009 11 1 0 0.568602 -2.416240 -0.000015 12 1 0 -1.808159 -1.700644 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6908701 5.6907057 2.8453939 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2654314815 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634018. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -232.258204158 A.U. after 10 cycles Convg = 0.9140D-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 4.803177 0.549450 -0.035801 -0.040520 -0.035802 0.549604 2 C 0.549450 4.803160 0.549616 -0.035802 -0.040525 -0.035803 3 C -0.035801 0.549616 4.803178 0.549444 -0.035802 -0.040521 4 C -0.040520 -0.035802 0.549444 4.803171 0.549613 -0.035801 5 C -0.035802 -0.040525 -0.035802 0.549613 4.803156 0.549454 6 C 0.549604 -0.035803 -0.040521 -0.035801 0.549454 4.803181 7 H 0.368561 -0.042249 0.004828 0.000601 0.004829 -0.042251 8 H -0.042254 0.368558 -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 -0.042253 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 0.368558 -0.042250 0.004829 0.000601 0.004829 3 C 0.004828 -0.042252 0.368561 -0.042253 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 0.634544 -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 0.634545 -0.006455 12 H -0.006454 -0.000189 0.000015 -0.000189 -0.006455 0.634531 Mulliken atomic charges: 1 1 C -0.084422 2 C -0.084414 3 C -0.084429 4 C -0.084419 5 C -0.084414 6 C -0.084429 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 atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000002 2 C 0.000004 3 C -0.000007 4 C 0.000005 5 C 0.000003 6 C -0.000006 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 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= 2.3524 ZZ= -4.7058 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 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= 2.032654314815D+02 E-N=-9.439024459829D+02 KE= 2.299466461210D+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 0.000085573 -0.000049383 -0.000002508 2 6 -0.000087680 0.000053147 -0.000013962 3 6 0.000028379 0.000114822 0.000010750 4 6 -0.000033785 -0.000129887 -0.000000443 5 6 -0.000091752 -0.000011494 -0.000014940 6 6 0.000092440 0.000018906 0.000014775 7 1 -0.000186801 -0.000053511 0.000003523 8 1 -0.000031656 -0.000186457 0.000000222 9 1 0.000135712 -0.000143834 0.000002645 10 1 0.000184967 0.000073637 -0.000001217 11 1 0.000049643 0.000186956 0.000004347 12 1 -0.000145039 0.000127098 -0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186956 RMS 0.000090892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198390 RMS 0.000081947 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 0.35270 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=-9.50933120D-07 EMin= 2.13826072D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031345 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 2.63864 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 0.00004 0.00004 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 0.00006 0.00006 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 0.000867 0.000060 NO RMS Displacement 0.000313 0.000040 NO Predicted change in Energy=-4.754665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335889 -0.406457 -0.000014 2 6 0 -0.315892 -1.360157 -0.000040 3 6 0 1.019945 -0.953698 0.000002 4 6 0 1.335874 0.406507 -0.000019 5 6 0 0.315944 1.360143 -0.000030 6 6 0 -1.019981 0.953658 0.000004 7 1 0 -2.375178 -0.722752 -0.000011 8 1 0 -0.561744 -2.418328 -0.000030 9 1 0 1.813516 -1.695595 0.000008 10 1 0 2.375203 0.722671 -0.000006 11 1 0 0.561665 2.418345 -0.000027 12 1 0 -1.813460 1.695652 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396401 0.000000 3 C 2.418559 1.396306 0.000000 4 C 2.792710 2.418560 1.396412 0.000000 5 C 2.418559 2.792714 2.418570 1.396310 0.000000 6 C 1.396320 2.418570 2.792724 2.418559 1.396397 7 H 1.086354 2.155677 3.402969 3.879063 3.403027 8 H 2.155673 1.086356 2.155663 3.403035 3.879070 9 H 3.403032 2.155666 1.086354 2.155684 3.402978 10 H 3.879063 3.402964 2.155675 1.086354 2.155671 11 H 3.402972 3.879070 3.403042 2.155666 1.086357 12 H 2.155676 3.403039 3.879078 3.402969 2.155673 6 7 8 9 10 6 C 0.000000 7 H 2.155669 0.000000 8 H 3.402980 2.482644 0.000000 9 H 3.879078 4.300183 2.482781 0.000000 10 H 3.403032 4.965417 4.300178 2.482640 0.000000 11 H 2.155670 4.300179 4.965426 4.300190 2.482787 12 H 1.086354 2.482782 4.300189 4.965431 4.300185 11 12 11 H 0.000000 12 H 2.482641 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 -0.056565 1.395209 -0.000001 2 6 0 1.180033 0.746548 0.000025 3 6 0 1.236579 -0.648613 -0.000017 4 6 0 0.056512 -1.395211 0.000004 5 6 0 -1.180005 -0.746592 0.000015 6 6 0 -1.236555 0.648660 -0.000019 7 1 0 -0.100494 2.480674 -0.000004 8 1 0 2.098042 1.327435 0.000015 9 1 0 2.198580 -1.153310 -0.000023 10 1 0 0.100577 -2.480670 -0.000008 11 1 0 -2.098086 -1.327366 0.000012 12 1 0 -2.198617 1.153238 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6893359 5.6892775 2.8446533 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2371541377 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634018. SCF Done: E(RB3LYP) = -232.258203805 A.U. after 11 cycles Convg = 0.6883D-09 -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 0.000023374 -0.000029049 -0.000000857 2 6 -0.000046027 0.000018960 0.000006078 3 6 0.000021953 0.000045422 -0.000005467 4 6 0.000001149 -0.000052112 0.000001605 5 6 -0.000035288 0.000000331 0.000003494 6 6 0.000035282 0.000016214 -0.000003227 7 1 0.000005204 0.000005973 -0.000000007 8 1 0.000006660 0.000006604 -0.000001122 9 1 -0.000008115 0.000001470 0.000000484 10 1 -0.000008245 0.000003760 -0.000000535 11 1 0.000002806 -0.000009079 -0.000000525 12 1 0.000001247 -0.000008494 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052112 RMS 0.000018591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045984 RMS 0.000010381 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.53D-07 DEPred=-4.75D-07 R=-7.43D-01 Trust test=-7.43D-01 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 0.15837 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.21993 0.22000 0.22005 0.35014 0.35271 Eigenvalues --- 0.35272 0.35272 0.35272 0.35293 0.41956 Eigenvalues --- 0.41958 0.44875 0.46256 0.46258 0.50551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95513 0.04487 Iteration 1 RMS(Cart)= 0.00003194 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 (DIIS) (GDIIS) (Total) R1 2.63882 -0.00004 -0.00001 -0.00007 -0.00008 2.63873 R2 2.63866 0.00000 -0.00002 0.00002 0.00000 2.63866 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 -0.00008 -0.00009 2.63874 R7 2.05291 -0.00001 -0.00003 0.00001 -0.00001 2.05290 R8 2.63864 0.00000 -0.00002 0.00003 0.00001 2.63865 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 0.00000 0.00000 0.00002 0.00002 2.09436 A3 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A5 2.09433 0.00001 0.00000 0.00004 0.00004 2.09437 A6 2.09445 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A8 2.09446 0.00000 0.00000 -0.00003 -0.00003 2.09444 A9 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09432 0.00001 0.00000 0.00005 0.00005 2.09437 A12 2.09447 -0.00001 0.00001 -0.00005 -0.00004 2.09442 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A14 2.09445 0.00000 0.00000 -0.00002 -0.00002 2.09443 A15 2.09433 0.00000 0.00000 0.00003 0.00003 2.09436 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09439 A17 2.09446 -0.00001 0.00000 -0.00004 -0.00004 2.09442 A18 2.09434 0.00001 0.00000 0.00004 0.00004 2.09438 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 0.000046 0.000015 NO RMS Force 0.000010 0.000010 NO Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-6.882666D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335872 -0.406461 -0.000011 2 6 0 -0.315910 -1.360133 -0.000009 3 6 0 1.019938 -0.953671 -0.000018 4 6 0 1.335865 0.406484 -0.000011 5 6 0 0.315934 1.360126 -0.000005 6 6 0 -1.019955 0.953651 -0.000013 7 1 0 -2.375163 -0.722729 -0.000013 8 1 0 -0.561721 -2.418306 -0.000010 9 1 0 1.813485 -1.695584 -0.000023 10 1 0 2.375175 0.722687 -0.000011 11 1 0 0.561681 2.418314 -0.000005 12 1 0 -1.813456 1.695613 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396357 0.000000 3 C 2.418528 1.396317 0.000000 4 C 2.792679 2.418531 1.396363 0.000000 5 C 2.418531 2.792676 2.418529 1.396314 0.000000 6 C 1.396320 2.418528 2.792677 2.418528 1.396360 7 H 1.086348 2.155646 3.402947 3.879026 3.402982 8 H 2.155650 1.086348 2.155644 3.402979 3.879024 9 H 3.402982 2.155655 1.086348 2.155646 3.402944 10 H 3.879026 3.402951 2.155654 1.086348 2.155645 11 H 3.402949 3.879024 3.402981 2.155649 1.086348 12 H 2.155644 3.402974 3.879024 3.402951 2.155656 6 7 8 9 10 6 C 0.000000 7 H 2.155653 0.000000 8 H 3.402951 2.482650 0.000000 9 H 3.879025 4.300142 2.482727 0.000000 10 H 3.402977 4.965374 4.300139 2.482646 0.000000 11 H 2.155646 4.300140 4.965373 4.300136 2.482723 12 H 1.086348 2.482719 4.300136 4.965372 4.300142 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 1.324189 0.443043 0.000000 2 6 0 1.045766 -0.925275 -0.000002 3 6 0 -0.278405 -1.368302 0.000007 4 6 0 -1.324197 -0.443019 0.000000 5 6 0 -1.045782 0.925257 -0.000006 6 6 0 0.278430 1.368297 0.000001 7 1 0 2.354418 0.787686 0.000002 8 1 0 1.859393 -1.645111 -0.000001 9 1 0 -0.495057 -2.432827 0.000011 10 1 0 -2.354405 -0.787726 0.000000 11 1 0 -1.859365 1.645142 -0.000007 12 1 0 0.495016 2.432836 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894634 5.6894479 2.8447278 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2397235816 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634018. SCF Done: E(RB3LYP) = -232.258203992 A.U. after 10 cycles Convg = 0.6662D-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 0.000002742 -0.000014673 0.000000054 2 6 -0.000009768 0.000003066 -0.000001086 3 6 0.000015571 0.000018346 0.000001051 4 6 0.000008935 -0.000023775 -0.000000185 5 6 -0.000028873 0.000006030 -0.000000855 6 6 0.000011595 0.000010897 0.000000798 7 1 0.000000892 0.000003276 0.000000100 8 1 0.000002953 0.000001643 0.000000072 9 1 -0.000004406 -0.000001179 -0.000000008 10 1 -0.000002451 0.000001582 -0.000000015 11 1 0.000001893 -0.000002800 0.000000191 12 1 0.000000916 -0.000002411 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028873 RMS 0.000008739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016157 RMS 0.000004115 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-07 DEPred=-6.88D-09 R= 2.72D+01 Trust test= 2.72D+01 RLast= 2.59D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.02137 0.02138 0.02138 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02252 0.12701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16650 Eigenvalues --- 0.21953 0.22000 0.22235 0.32350 0.35139 Eigenvalues --- 0.35271 0.35272 0.35272 0.35286 0.35292 Eigenvalues --- 0.41956 0.41958 0.46190 0.46256 0.54840 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.46071 -0.45086 -0.00985 Iteration 1 RMS(Cart)= 0.00001972 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 (DIIS) (GDIIS) (Total) R1 2.63873 -0.00001 -0.00004 0.00000 -0.00003 2.63870 R2 2.63866 0.00000 0.00000 0.00001 0.00002 2.63868 R3 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R4 2.63866 0.00001 0.00001 0.00001 0.00002 2.63868 R5 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R6 2.63874 -0.00002 -0.00004 -0.00003 -0.00007 2.63868 R7 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R8 2.63865 0.00001 0.00001 0.00004 0.00005 2.63870 R9 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R10 2.63874 -0.00001 -0.00003 -0.00003 -0.00006 2.63868 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 -0.00001 2.09439 A2 2.09436 0.00000 0.00001 0.00003 0.00004 2.09440 A3 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A4 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A5 2.09437 0.00000 0.00002 0.00000 0.00002 2.09439 A6 2.09442 0.00000 -0.00002 -0.00001 -0.00003 2.09439 A7 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09439 A8 2.09444 0.00000 -0.00001 -0.00003 -0.00005 2.09439 A9 2.09435 0.00001 0.00001 0.00004 0.00005 2.09441 A10 2.09439 0.00000 0.00000 0.00000 -0.00001 2.09439 A11 2.09437 0.00000 0.00002 0.00000 0.00003 2.09439 A12 2.09442 0.00000 -0.00002 0.00000 -0.00002 2.09440 A13 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A14 2.09443 0.00000 -0.00001 -0.00003 -0.00004 2.09439 A15 2.09436 0.00000 0.00001 0.00002 0.00003 2.09439 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09439 A17 2.09442 0.00000 -0.00002 0.00001 -0.00001 2.09441 A18 2.09438 0.00000 0.00002 0.00000 0.00001 2.09439 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 0.00004 -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 0.00002 0.00001 0.00000 D18 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159 D19 3.14159 0.00000 -0.00002 0.00003 0.00001 3.14159 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00001 0.00000 0.00003 -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 0.00002 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000061 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-2.174009D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335866 -0.406468 -0.000012 2 6 0 -0.315907 -1.360118 -0.000014 3 6 0 1.019954 -0.953656 -0.000014 4 6 0 1.335867 0.406466 -0.000012 5 6 0 0.315908 1.360116 -0.000010 6 6 0 -1.019953 0.953654 -0.000009 7 1 0 -2.375165 -0.722702 -0.000011 8 1 0 -0.561689 -2.418293 -0.000018 9 1 0 1.813462 -1.695604 -0.000015 10 1 0 2.375165 0.722699 -0.000013 11 1 0 0.561688 2.418292 -0.000007 12 1 0 -1.813460 1.695604 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418533 1.396330 0.000000 4 C 2.792672 2.418507 1.396328 0.000000 5 C 2.418507 2.792645 2.418516 1.396340 0.000000 6 C 1.396329 2.418517 2.792678 2.418533 1.396329 7 H 1.086345 2.155653 3.402965 3.879017 3.402940 8 H 2.155642 1.086344 2.155634 3.402937 3.878989 9 H 3.402960 2.155635 1.086344 2.155642 3.402954 10 H 3.879017 3.402940 2.155635 1.086345 2.155654 11 H 3.402937 3.878989 3.402946 2.155643 1.086344 12 H 2.155644 3.402955 3.879022 3.402960 2.155634 6 7 8 9 10 6 C 0.000000 7 H 2.155636 0.000000 8 H 3.402945 2.482684 0.000000 9 H 3.879022 4.300131 2.482664 0.000000 10 H 3.402965 4.965362 4.300110 2.482680 0.000000 11 H 2.155632 4.300110 4.965333 4.300125 2.482688 12 H 1.086344 2.482683 4.300126 4.965366 4.300131 11 12 11 H 0.000000 12 H 2.482661 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 1.025375 -0.947819 0.000000 2 6 0 -0.308157 -1.361894 0.000002 3 6 0 -1.333529 -0.414081 0.000002 4 6 0 -1.025375 0.947819 0.000000 5 6 0 0.308157 1.361894 -0.000002 6 6 0 1.333529 0.414082 -0.000003 7 1 0 1.823110 -1.685223 -0.000001 8 1 0 -0.547900 -2.421454 0.000006 9 1 0 -2.371002 -0.736248 0.000003 10 1 0 -1.823111 1.685222 0.000002 11 1 0 0.547902 2.421453 -0.000004 12 1 0 2.371002 0.736250 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895676 5.6894404 2.8447520 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2405760663 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634018. SCF Done: E(RB3LYP) = -232.258204500 A.U. after 10 cycles Convg = 0.4759D-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 0.000001119 -0.000011844 0.000000082 2 6 -0.000008482 -0.000002616 -0.000000111 3 6 -0.000000967 -0.000005122 0.000000052 4 6 -0.000001223 0.000012484 -0.000000106 5 6 0.000008611 0.000002464 0.000000093 6 6 0.000000812 0.000004778 -0.000000106 7 1 0.000000838 -0.000001518 -0.000000071 8 1 -0.000000401 -0.000000545 0.000000115 9 1 0.000000805 -0.000000366 -0.000000067 10 1 -0.000000858 0.000001646 0.000000097 11 1 0.000000629 0.000000494 -0.000000062 12 1 -0.000000885 0.000000146 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012484 RMS 0.000003792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011766 RMS 0.000002912 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.08D-07 DEPred=-2.17D-09 R= 2.34D+02 Trust test= 2.34D+02 RLast= 1.65D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 Eigenvalues --- 0.02138 0.02138 0.02139 0.02139 0.02139 Eigenvalues --- 0.02139 0.02140 0.02140 0.02245 0.11145 Eigenvalues --- 0.16000 0.16000 0.16000 0.16161 0.16740 Eigenvalues --- 0.21965 0.22000 0.23312 0.31804 0.35271 Eigenvalues --- 0.35272 0.35272 0.35279 0.35303 0.35613 Eigenvalues --- 0.41957 0.41958 0.46259 0.51568 0.60137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.69619 0.47357 -0.15925 -0.01050 Iteration 1 RMS(Cart)= 0.00000803 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 (DIIS) (GDIIS) (Total) R1 2.63870 -0.00001 0.00000 -0.00001 -0.00001 2.63869 R2 2.63868 0.00001 0.00000 0.00002 0.00002 2.63870 R3 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 R4 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R5 2.05289 0.00000 0.00001 0.00000 0.00000 2.05289 R6 2.63868 0.00001 0.00001 0.00001 0.00001 2.63869 R7 2.05289 0.00000 0.00001 0.00000 0.00000 2.05289 R8 2.63870 -0.00001 -0.00001 0.00000 -0.00001 2.63869 R9 2.05289 0.00000 0.00001 -0.00001 0.00000 2.05289 R10 2.63868 0.00001 0.00001 0.00000 0.00000 2.63868 R11 2.05289 0.00000 0.00001 0.00000 0.00000 2.05289 R12 2.05289 0.00000 0.00001 0.00000 0.00000 2.05289 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 -0.00001 0.00000 0.00000 2.09440 A3 2.09439 0.00000 0.00001 0.00000 0.00000 2.09440 A4 2.09441 0.00000 0.00000 0.00000 -0.00001 2.09440 A5 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A6 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A7 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A8 2.09439 0.00000 0.00001 -0.00002 -0.00001 2.09438 A9 2.09441 0.00000 -0.00001 0.00001 0.00000 2.09441 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A12 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A13 2.09441 0.00000 0.00000 0.00000 -0.00001 2.09440 A14 2.09439 0.00000 0.00001 -0.00001 0.00000 2.09439 A15 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A16 2.09439 0.00000 0.00000 0.00000 0.00001 2.09440 A17 2.09441 0.00000 -0.00001 0.00000 0.00000 2.09440 A18 2.09439 0.00000 0.00000 -0.00001 0.00000 2.09439 D1 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D3 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D5 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D10 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D13 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D14 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D18 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D19 3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D22 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000022 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-4.237178D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -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) 1.3963 -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) 1.3963 -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) 119.9996 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9999 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9995 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9996 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9996 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9998 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0006 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9996 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9999 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0006 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0009 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9996 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9995 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9995 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0007 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9999 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9999 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9999 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0001 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335866 -0.406468 -0.000012 2 6 0 -0.315907 -1.360118 -0.000014 3 6 0 1.019954 -0.953656 -0.000014 4 6 0 1.335867 0.406466 -0.000012 5 6 0 0.315908 1.360116 -0.000010 6 6 0 -1.019953 0.953654 -0.000009 7 1 0 -2.375165 -0.722702 -0.000011 8 1 0 -0.561689 -2.418293 -0.000018 9 1 0 1.813462 -1.695604 -0.000015 10 1 0 2.375165 0.722699 -0.000013 11 1 0 0.561688 2.418292 -0.000007 12 1 0 -1.813460 1.695604 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418533 1.396330 0.000000 4 C 2.792672 2.418507 1.396328 0.000000 5 C 2.418507 2.792645 2.418516 1.396340 0.000000 6 C 1.396329 2.418517 2.792678 2.418533 1.396329 7 H 1.086345 2.155653 3.402965 3.879017 3.402940 8 H 2.155642 1.086344 2.155634 3.402937 3.878989 9 H 3.402960 2.155635 1.086344 2.155642 3.402954 10 H 3.879017 3.402940 2.155635 1.086345 2.155654 11 H 3.402937 3.878989 3.402946 2.155643 1.086344 12 H 2.155644 3.402955 3.879022 3.402960 2.155634 6 7 8 9 10 6 C 0.000000 7 H 2.155636 0.000000 8 H 3.402945 2.482684 0.000000 9 H 3.879022 4.300131 2.482664 0.000000 10 H 3.402965 4.965362 4.300110 2.482680 0.000000 11 H 2.155632 4.300110 4.965333 4.300125 2.482688 12 H 1.086344 2.482683 4.300126 4.965366 4.300131 11 12 11 H 0.000000 12 H 2.482661 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 1.025375 -0.947819 0.000000 2 6 0 -0.308157 -1.361894 0.000002 3 6 0 -1.333529 -0.414081 0.000002 4 6 0 -1.025375 0.947819 0.000000 5 6 0 0.308157 1.361894 -0.000002 6 6 0 1.333529 0.414082 -0.000003 7 1 0 1.823110 -1.685223 -0.000001 8 1 0 -0.547900 -2.421454 0.000006 9 1 0 -2.371002 -0.736248 0.000003 10 1 0 -1.823111 1.685222 0.000002 11 1 0 0.547902 2.421453 -0.000004 12 1 0 2.371002 0.736250 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895676 5.6894404 2.8447520 ********************************************************************** 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 -0.74001 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43852 -0.41653 Alpha occ. eigenvalues -- -0.41652 -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 -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46728 0.52701 Alpha virt. eigenvalues -- 0.54815 0.55037 0.56102 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60117 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81974 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93695 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12953 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92336 1.96898 1.96898 1.97796 1.97797 Alpha virt. eigenvalues -- 2.02379 2.07400 2.07401 2.29635 2.29636 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60001 2.65761 Alpha virt. eigenvalues -- 2.77146 2.81102 2.81103 3.04872 3.04873 Alpha virt. eigenvalues -- 3.19224 3.23463 3.24752 3.24752 3.39405 Alpha virt. eigenvalues -- 3.50854 3.50855 3.95210 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803310 0.549464 -0.035811 -0.040487 -0.035812 0.549468 2 C 0.549464 4.803308 0.549468 -0.035812 -0.040489 -0.035811 3 C -0.035811 0.549468 4.803301 0.549469 -0.035811 -0.040485 4 C -0.040487 -0.035812 0.549469 4.803309 0.549464 -0.035811 5 C -0.035812 -0.040489 -0.035811 0.549464 4.803308 0.549468 6 C 0.549468 -0.035811 -0.040485 -0.035811 0.549468 4.803301 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042225 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368529 -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 -0.042224 0.368527 -0.042225 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368529 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 -0.042225 0.368529 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042225 0.368529 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634477 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634477 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634472 Mulliken atomic charges: 1 1 C -0.084458 2 C -0.084453 3 C -0.084455 4 C -0.084457 5 C -0.084454 6 C -0.084455 7 H 0.084456 8 H 0.084454 9 H 0.084456 10 H 0.084456 11 H 0.084454 12 H 0.084456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C 0.000000 3 C 0.000002 4 C -0.000002 5 C 0.000000 6 C 0.000002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.1697 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= -31.4727 YY= -31.4729 ZZ= -38.5349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3541 YY= 2.3539 ZZ= -4.7080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7412 YYYY= -270.7383 ZZZZ= -39.9046 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0002 XXYY= -90.2462 XXZZ= -60.4290 YYZZ= -60.4281 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032405760663D+02 E-N=-9.438491491430D+02 KE= 2.299422552337D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-20 13\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ult rafine\\benzene freq\\0,1\C,-1.3358664005,-0.4064679234,-0.0000115293\ C,-0.3159074854,-1.3601179232,-0.0000138275\C,1.0199536927,-0.95365570 28,-0.0000138091\C,1.3358666877,0.4064657021,-0.0000116302\C,0.3159075 959,1.3601162337,-0.0000095977\C,-1.0199533767,0.9536542288,-0.0000091 131\H,-2.3751646608,-0.7227021557,-0.0000105983\H,-0.5616893182,-2.418 293082,-0.0000176938\H,1.8134617341,-1.6956040756,-0.0000147738\H,2.37 51652374,0.7226987888,-0.0000134432\H,0.5616875306,2.4182918606,-0.000 0072967\H,-1.8134602369,1.6956040487,-0.0000086874\\Version=EM64L-G09R evC.01\State=1-A\HF=-232.2582045\RMSD=4.759e-09\RMSF=3.792e-06\Dipole= 0.0000003,-0.0000002,-0.0000006\Quadrupole=1.7502046,1.7501109,-3.5003 155,-0.0000836,-0.0000035,0.0000098\PG=C01 [X(C6H6)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 6 minutes 55.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:56:16 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------ benzene freq ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3358664005,-0.4064679234,-0.0000115293 C,0,-0.3159074854,-1.3601179232,-0.0000138275 C,0,1.0199536927,-0.9536557028,-0.0000138091 C,0,1.3358666877,0.4064657021,-0.0000116302 C,0,0.3159075959,1.3601162337,-0.0000095977 C,0,-1.0199533767,0.9536542288,-0.0000091131 H,0,-2.3751646608,-0.7227021557,-0.0000105983 H,0,-0.5616893182,-2.418293082,-0.0000176938 H,0,1.8134617341,-1.6956040756,-0.0000147738 H,0,2.3751652374,0.7226987888,-0.0000134432 H,0,0.5616875306,2.4182918606,-0.0000072967 H,0,-1.8134602369,1.6956040487,-0.0000086874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3963 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3963 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3963 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9996 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0005 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9999 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0009 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9995 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9996 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9996 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9998 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.0006 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9996 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.9999 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.0006 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0009 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9996 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.9995 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9995 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.0007 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9999 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0002 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -179.9999 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,11) -0.0002 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,1) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335866 -0.406468 -0.000012 2 6 0 -0.315907 -1.360118 -0.000014 3 6 0 1.019954 -0.953656 -0.000014 4 6 0 1.335867 0.406466 -0.000012 5 6 0 0.315908 1.360116 -0.000010 6 6 0 -1.019953 0.953654 -0.000009 7 1 0 -2.375165 -0.722702 -0.000011 8 1 0 -0.561689 -2.418293 -0.000018 9 1 0 1.813462 -1.695604 -0.000015 10 1 0 2.375165 0.722699 -0.000013 11 1 0 0.561688 2.418292 -0.000007 12 1 0 -1.813460 1.695604 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396340 0.000000 3 C 2.418533 1.396330 0.000000 4 C 2.792672 2.418507 1.396328 0.000000 5 C 2.418507 2.792645 2.418516 1.396340 0.000000 6 C 1.396329 2.418517 2.792678 2.418533 1.396329 7 H 1.086345 2.155653 3.402965 3.879017 3.402940 8 H 2.155642 1.086344 2.155634 3.402937 3.878989 9 H 3.402960 2.155635 1.086344 2.155642 3.402954 10 H 3.879017 3.402940 2.155635 1.086345 2.155654 11 H 3.402937 3.878989 3.402946 2.155643 1.086344 12 H 2.155644 3.402955 3.879022 3.402960 2.155634 6 7 8 9 10 6 C 0.000000 7 H 2.155636 0.000000 8 H 3.402945 2.482684 0.000000 9 H 3.879022 4.300131 2.482664 0.000000 10 H 3.402965 4.965362 4.300110 2.482680 0.000000 11 H 2.155632 4.300110 4.965333 4.300125 2.482688 12 H 1.086344 2.482683 4.300126 4.965366 4.300131 11 12 11 H 0.000000 12 H 2.482661 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 1.025375 -0.947819 0.000000 2 6 0 -0.308157 -1.361894 0.000002 3 6 0 -1.333529 -0.414081 0.000002 4 6 0 -1.025375 0.947819 0.000000 5 6 0 0.308157 1.361894 -0.000002 6 6 0 1.333529 0.414082 -0.000003 7 1 0 1.823110 -1.685223 -0.000001 8 1 0 -0.547900 -2.421454 0.000006 9 1 0 -2.371002 -0.736248 0.000003 10 1 0 -1.823111 1.685222 0.000002 11 1 0 0.547902 2.421453 -0.000004 12 1 0 2.371002 0.736250 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6895676 5.6894404 2.8447520 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.2405760663 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634018. SCF Done: E(RB3LYP) = -232.258204500 A.U. after 1 cycles Convg = 0.3392D-08 -V/T = 2.0101 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 **** Warning!!: The largest alpha MO coefficient is 0.10767306D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27182128. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 8.69D+01 5.25D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.35D+01 9.68D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.02D-01 9.83D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 1.15D-04 2.32D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 5.52D-08 5.35D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 2.09D-11 9.47D-07. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 7.23D-15 1.92D-08. Inverted reduced A of dimension 207 with in-core refinement. Isotropic polarizability for W= 0.000000 55.00 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -0.74001 -0.74000 -0.59736 Alpha occ. eigenvalues -- -0.59736 -0.51787 -0.45817 -0.43852 -0.41653 Alpha occ. eigenvalues -- -0.41652 -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 -- 0.16183 0.18179 0.18179 0.19063 0.30065 Alpha virt. eigenvalues -- 0.30065 0.31814 0.31814 0.46728 0.52701 Alpha virt. eigenvalues -- 0.54815 0.55037 0.56102 0.59186 0.60116 Alpha virt. eigenvalues -- 0.60117 0.60154 0.60154 0.62462 0.62463 Alpha virt. eigenvalues -- 0.66710 0.66710 0.74247 0.81973 0.81974 Alpha virt. eigenvalues -- 0.82614 0.84417 0.84417 0.92450 0.93694 Alpha virt. eigenvalues -- 0.93695 0.95832 1.07890 1.07890 1.12952 Alpha virt. eigenvalues -- 1.12953 1.20165 1.26173 1.30043 1.40666 Alpha virt. eigenvalues -- 1.40667 1.42834 1.42834 1.43144 1.43144 Alpha virt. eigenvalues -- 1.74990 1.75775 1.81458 1.88184 1.92335 Alpha virt. eigenvalues -- 1.92336 1.96898 1.96898 1.97796 1.97797 Alpha virt. eigenvalues -- 2.02379 2.07400 2.07401 2.29635 2.29636 Alpha virt. eigenvalues -- 2.35629 2.35629 2.36676 2.41072 2.41473 Alpha virt. eigenvalues -- 2.41473 2.44332 2.44332 2.49442 2.49443 Alpha virt. eigenvalues -- 2.52555 2.59352 2.60000 2.60001 2.65761 Alpha virt. eigenvalues -- 2.77146 2.81102 2.81103 3.04872 3.04873 Alpha virt. eigenvalues -- 3.19224 3.23463 3.24752 3.24752 3.39405 Alpha virt. eigenvalues -- 3.50854 3.50855 3.95210 4.13034 4.16187 Alpha virt. eigenvalues -- 4.16188 4.43895 4.43895 4.83053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.803309 0.549464 -0.035811 -0.040487 -0.035812 0.549468 2 C 0.549464 4.803309 0.549468 -0.035812 -0.040489 -0.035811 3 C -0.035811 0.549468 4.803301 0.549469 -0.035811 -0.040485 4 C -0.040487 -0.035812 0.549469 4.803310 0.549464 -0.035811 5 C -0.035812 -0.040489 -0.035811 0.549464 4.803308 0.549468 6 C 0.549468 -0.035811 -0.040485 -0.035811 0.549468 4.803301 7 H 0.368528 -0.042223 0.004823 0.000599 0.004823 -0.042224 8 H -0.042224 0.368527 -0.042225 0.004823 0.000599 0.004823 9 H 0.004823 -0.042224 0.368529 -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 -0.042224 0.368527 -0.042225 12 H -0.042224 0.004823 0.000599 0.004823 -0.042224 0.368529 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 -0.042225 0.368529 -0.042224 0.004823 0.000599 4 C 0.000599 0.004823 -0.042224 0.368528 -0.042224 0.004823 5 C 0.004823 0.000599 0.004823 -0.042223 0.368527 -0.042224 6 C -0.042224 0.004823 0.000599 0.004823 -0.042225 0.368529 7 H 0.634473 -0.006446 -0.000189 0.000015 -0.000189 -0.006446 8 H -0.006446 0.634477 -0.006446 -0.000189 0.000015 -0.000189 9 H -0.000189 -0.006446 0.634473 -0.006446 -0.000189 0.000015 10 H 0.000015 -0.000189 -0.006446 0.634473 -0.006446 -0.000189 11 H -0.000189 0.000015 -0.000189 -0.006446 0.634477 -0.006446 12 H -0.006446 -0.000189 0.000015 -0.000189 -0.006446 0.634473 Mulliken atomic charges: 1 1 C -0.084457 2 C -0.084454 3 C -0.084454 4 C -0.084458 5 C -0.084453 6 C -0.084455 7 H 0.084456 8 H 0.084454 9 H 0.084456 10 H 0.084456 11 H 0.084454 12 H 0.084456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000002 2 C 0.000000 3 C 0.000002 4 C -0.000002 5 C 0.000000 6 C 0.000002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.015242 2 C -0.015206 3 C -0.015234 4 C -0.015243 5 C -0.015206 6 C -0.015234 7 H 0.015230 8 H 0.015222 9 H 0.015230 10 H 0.015230 11 H 0.015222 12 H 0.015230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.000012 2 C 0.000016 3 C -0.000003 4 C -0.000013 5 C 0.000016 6 C -0.000003 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 458.1697 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= -31.4727 YY= -31.4729 ZZ= -38.5349 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3542 YY= 2.3539 ZZ= -4.7080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.7412 YYYY= -270.7383 ZZZZ= -39.9046 XXXY= 0.0002 XXXZ= 0.0001 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 0.0002 ZZZY= 0.0002 XXYY= -90.2462 XXZZ= -60.4290 YYZZ= -60.4281 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.032405760663D+02 E-N=-9.438491490045D+02 KE= 2.299422551811D+02 Exact polarizability: 71.791 0.000 71.792 0.000 0.000 21.426 Approx polarizability: 119.455 0.000 119.454 0.000 0.000 32.013 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0003 0.0005 1.3671 4.9232 5.9813 Low frequencies --- 414.5185 414.6191 621.0655 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 414.5185 414.6191 621.0655 Red. masses -- 2.9448 2.9450 6.0751 Frc consts -- 0.2981 0.2983 1.3806 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 0.22 0.09 -0.24 0.00 2 6 0.00 0.00 0.24 0.00 0.00 -0.03 0.11 -0.15 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.19 0.33 0.13 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 0.22 -0.09 0.24 0.00 5 6 0.00 0.00 0.24 0.00 0.00 -0.03 -0.11 0.15 0.00 6 6 0.00 0.00 -0.15 0.00 0.00 -0.19 -0.33 -0.13 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.29 -0.03 0.00 8 1 0.00 0.00 0.52 0.00 0.00 -0.07 -0.23 -0.07 0.00 9 1 0.00 0.00 -0.32 0.00 0.00 -0.42 0.35 0.07 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 0.48 -0.29 0.03 0.00 11 1 0.00 0.00 0.52 0.00 0.00 -0.07 0.23 0.07 0.00 12 1 0.00 0.00 -0.32 0.00 0.00 -0.42 -0.35 -0.07 0.00 4 5 6 A A A Frequencies -- 621.0925 694.8536 718.3865 Red. masses -- 6.0750 1.0848 3.8772 Frc consts -- 1.3807 0.3086 1.1789 IR Inten -- 0.0000 74.2412 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.12 0.00 0.00 0.00 0.03 0.00 0.00 0.21 2 6 0.13 0.32 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 3 6 -0.10 0.13 0.00 0.00 0.00 0.03 0.00 0.00 0.21 4 6 -0.27 0.12 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 5 6 -0.13 -0.32 0.00 0.00 0.00 0.03 0.00 0.00 0.21 6 6 0.10 -0.13 0.00 0.00 0.00 0.03 0.00 0.00 -0.21 7 1 0.10 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 8 1 0.00 0.35 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 9 1 0.01 -0.23 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 10 1 -0.10 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 11 1 0.00 -0.35 0.00 0.00 0.00 -0.41 0.00 0.00 0.35 12 1 -0.01 0.23 0.00 0.00 0.00 -0.41 0.00 0.00 -0.35 7 8 9 A A A Frequencies -- 865.3735 865.4266 974.6298 Red. masses -- 1.2476 1.2476 1.3587 Frc consts -- 0.5505 0.5505 0.7604 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.03 2 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.10 3 6 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.07 4 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.03 5 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.10 6 6 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 7 1 0.00 0.00 -0.17 0.00 0.00 0.54 0.00 0.00 -0.17 8 1 0.00 0.00 -0.56 0.00 0.00 0.12 0.00 0.00 0.55 9 1 0.00 0.00 -0.39 0.00 0.00 -0.42 0.00 0.00 -0.38 10 1 0.00 0.00 0.17 0.00 0.00 -0.54 0.00 0.00 -0.17 11 1 0.00 0.00 0.56 0.00 0.00 -0.12 0.00 0.00 0.55 12 1 0.00 0.00 0.39 0.00 0.00 0.42 0.00 0.00 -0.38 10 11 12 A A A Frequencies -- 974.7106 1013.3082 1017.8011 Red. masses -- 1.3587 1.2230 6.5561 Frc consts -- 0.7605 0.7399 4.0015 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.06 0.21 -0.20 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.06 0.06 0.28 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.06 -0.28 -0.09 0.00 4 6 0.00 0.00 -0.10 0.00 0.00 0.06 0.21 -0.20 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.06 0.06 0.28 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.28 -0.09 0.00 7 1 0.00 0.00 0.54 0.00 0.00 0.40 0.21 -0.20 0.00 8 1 0.00 0.00 -0.12 0.00 0.00 -0.40 0.06 0.28 0.00 9 1 0.00 0.00 -0.42 0.00 0.00 0.40 -0.27 -0.09 0.00 10 1 0.00 0.00 0.54 0.00 0.00 -0.40 0.21 -0.20 0.00 11 1 0.00 0.00 -0.12 0.00 0.00 0.40 0.06 0.28 0.00 12 1 0.00 0.00 -0.42 0.00 0.00 -0.40 -0.27 -0.09 0.00 13 14 15 A A A Frequencies -- 1019.5312 1066.4563 1066.4977 Red. masses -- 6.0146 1.6870 1.6869 Frc consts -- 3.6835 1.1305 1.1305 IR Inten -- 0.0000 3.3849 3.3836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.19 0.00 0.09 -0.07 0.00 -0.05 -0.07 0.00 2 6 0.06 0.27 0.00 -0.08 -0.05 0.00 -0.03 0.10 0.00 3 6 0.26 0.08 0.00 0.02 0.09 0.00 0.11 0.00 0.00 4 6 0.20 -0.19 0.00 0.09 -0.07 0.00 -0.05 -0.07 0.00 5 6 -0.06 -0.27 0.00 -0.08 -0.05 0.00 -0.03 0.10 0.00 6 6 -0.26 -0.08 0.00 0.02 0.09 0.00 0.11 0.00 0.00 7 1 -0.22 0.20 0.00 0.13 -0.04 0.00 -0.36 -0.41 0.00 8 1 0.07 0.29 0.00 -0.44 0.02 0.00 -0.29 0.17 0.00 9 1 0.29 0.09 0.00 -0.10 0.49 0.00 0.18 -0.17 0.00 10 1 0.22 -0.20 0.00 0.13 -0.04 0.00 -0.36 -0.41 0.00 11 1 -0.07 -0.29 0.00 -0.44 0.02 0.00 -0.29 0.17 0.00 12 1 -0.29 -0.09 0.00 -0.10 0.49 0.00 0.18 -0.17 0.00 16 17 18 A A A Frequencies -- 1179.6482 1202.5062 1202.5283 Red. masses -- 1.0809 1.1345 1.1346 Frc consts -- 0.8862 0.9666 0.9666 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.03 -0.03 0.00 0.03 0.03 0.00 2 6 0.03 -0.01 0.00 0.06 -0.01 0.00 0.01 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.02 0.00 -0.02 0.06 0.00 4 6 -0.02 -0.02 0.00 0.03 0.03 0.00 -0.03 -0.03 0.00 5 6 0.03 -0.01 0.00 -0.06 0.01 0.00 -0.01 0.00 0.00 6 6 -0.01 0.03 0.00 0.00 -0.02 0.00 0.02 -0.06 0.00 7 1 -0.28 -0.30 0.00 -0.27 -0.29 0.00 0.28 0.30 0.00 8 1 0.40 -0.09 0.00 0.54 -0.12 0.00 0.13 -0.03 0.00 9 1 -0.12 0.39 0.00 -0.05 0.16 0.00 -0.16 0.53 0.00 10 1 -0.28 -0.30 0.00 0.27 0.29 0.00 -0.28 -0.30 0.00 11 1 0.40 -0.09 0.00 -0.54 0.12 0.00 -0.13 0.03 0.00 12 1 -0.12 0.39 0.00 0.05 -0.16 0.00 0.16 -0.53 0.00 19 20 21 A A A Frequencies -- 1355.5442 1380.6917 1524.4565 Red. masses -- 6.6481 1.2476 2.0341 Frc consts -- 7.1974 1.4012 2.7852 IR Inten -- 0.0000 0.0000 6.6240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.21 0.00 -0.04 -0.04 0.00 0.07 -0.06 0.00 2 6 0.29 -0.06 0.00 -0.06 0.01 0.00 -0.14 -0.02 0.00 3 6 -0.09 0.28 0.00 -0.02 0.06 0.00 0.01 0.14 0.00 4 6 -0.20 -0.21 0.00 0.04 0.04 0.00 0.07 -0.06 0.00 5 6 0.29 -0.06 0.00 0.06 -0.01 0.00 -0.14 -0.02 0.00 6 6 -0.09 0.28 0.00 0.02 -0.06 0.00 0.01 0.14 0.00 7 1 0.19 0.21 0.00 0.27 0.30 0.00 0.09 -0.07 0.00 8 1 -0.28 0.06 0.00 0.39 -0.09 0.00 0.44 -0.16 0.00 9 1 0.08 -0.27 0.00 0.12 -0.39 0.00 0.19 -0.42 0.00 10 1 0.19 0.21 0.00 -0.27 -0.30 0.00 0.09 -0.07 0.00 11 1 -0.28 0.06 0.00 -0.39 0.09 0.00 0.44 -0.16 0.00 12 1 0.08 -0.27 0.00 -0.12 0.39 0.00 0.19 -0.42 0.00 22 23 24 A A A Frequencies -- 1524.4812 1652.6945 1652.7143 Red. masses -- 2.0342 5.3862 5.3868 Frc consts -- 2.7853 8.6680 8.6692 IR Inten -- 6.6267 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 0.00 0.07 0.24 0.00 0.24 0.11 0.00 2 6 0.05 -0.10 0.00 0.07 -0.16 0.00 -0.32 0.03 0.00 3 6 -0.10 0.05 0.00 -0.07 0.32 0.00 0.16 -0.02 0.00 4 6 0.10 0.11 0.00 -0.07 -0.24 0.00 -0.24 -0.11 0.00 5 6 0.05 -0.10 0.00 -0.07 0.16 0.00 0.32 -0.03 0.00 6 6 -0.10 0.05 0.00 0.07 -0.32 0.00 -0.16 0.02 0.00 7 1 -0.36 -0.40 0.00 -0.28 -0.12 0.00 -0.13 -0.30 0.00 8 1 -0.28 -0.04 0.00 -0.16 -0.13 0.00 0.37 -0.14 0.00 9 1 -0.01 -0.29 0.00 0.15 -0.38 0.00 0.13 0.13 0.00 10 1 -0.36 -0.40 0.00 0.28 0.12 0.00 0.13 0.30 0.00 11 1 -0.28 -0.04 0.00 0.16 0.13 0.00 -0.37 0.14 0.00 12 1 -0.01 -0.29 0.00 -0.15 0.38 0.00 -0.13 -0.13 0.00 25 26 27 A A A Frequencies -- 3171.7642 3181.3102 3181.3594 Red. masses -- 1.0834 1.0876 1.0876 Frc consts -- 6.4214 6.4852 6.4854 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 4 6 0.02 -0.02 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 5 6 0.01 0.03 0.00 0.01 0.05 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 7 1 -0.30 0.28 0.00 0.20 -0.19 0.00 0.37 -0.34 0.00 8 1 -0.09 -0.40 0.00 0.13 0.56 0.00 0.00 0.01 0.00 9 1 0.39 0.12 0.00 -0.28 -0.09 0.00 0.47 0.15 0.00 10 1 -0.30 0.28 0.00 -0.20 0.19 0.00 -0.37 0.34 0.00 11 1 -0.09 -0.40 0.00 -0.13 -0.56 0.00 0.00 -0.01 0.00 12 1 0.39 0.12 0.00 0.28 0.09 0.00 -0.47 -0.15 0.00 28 29 30 A A A Frequencies -- 3196.9792 3197.0322 3207.5945 Red. masses -- 1.0953 1.0953 1.0997 Frc consts -- 6.5958 6.5960 6.6665 IR Inten -- 46.6236 46.6072 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.03 -0.03 0.00 0.03 -0.03 0.00 2 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 0.03 0.00 0.00 0.04 0.01 0.00 -0.04 -0.01 0.00 4 6 -0.02 0.02 0.00 0.03 -0.03 0.00 -0.03 0.03 0.00 5 6 0.01 0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 6 6 0.03 0.00 0.00 0.04 0.01 0.00 0.04 0.01 0.00 7 1 0.22 -0.20 0.00 -0.36 0.34 0.00 -0.30 0.28 0.00 8 1 -0.13 -0.56 0.00 0.00 -0.01 0.00 0.09 0.40 0.00 9 1 -0.27 -0.08 0.00 -0.48 -0.15 0.00 0.39 0.12 0.00 10 1 0.22 -0.20 0.00 -0.36 0.34 0.00 0.30 -0.28 0.00 11 1 -0.13 -0.56 0.00 0.00 -0.01 0.00 -0.09 -0.40 0.00 12 1 -0.27 -0.08 0.00 -0.48 -0.15 0.00 -0.39 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.20182 317.20891 634.41073 X 0.99983 0.01836 0.00000 Y -0.01836 0.99983 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27306 0.27305 0.13653 Rotational constants (GHZ): 5.68957 5.68944 2.84475 Zero-point vibrational energy 264132.9 (Joules/Mol) 63.12928 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 596.40 596.54 893.57 893.61 999.74 (Kelvin) 1033.60 1245.08 1245.15 1402.27 1402.39 1457.92 1464.39 1466.88 1534.39 1534.45 1697.25 1730.14 1730.17 1950.32 1986.50 2193.35 2193.39 2377.86 2377.88 4563.46 4577.19 4577.26 4599.73 4599.81 4615.01 Zero-point correction= 0.100603 (Hartree/Particle) Thermal correction to Energy= 0.104991 Thermal correction to Enthalpy= 0.105935 Thermal correction to Gibbs Free Energy= 0.073141 Sum of electronic and zero-point Energies= -232.157602 Sum of electronic and thermal Energies= -232.153213 Sum of electronic and thermal Enthalpies= -232.152269 Sum of electronic and thermal Free Energies= -232.185063 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.883 17.140 69.021 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.979 Rotational 0.889 2.981 25.660 Vibrational 64.105 11.178 4.382 Vibration 1 0.778 1.439 0.911 Vibration 2 0.778 1.438 0.910 Q Log10(Q) Ln(Q) Total Bot 0.227773D-33 -33.642497 -77.464713 Total V=0 0.428087D+13 12.631532 29.085178 Vib (Bot) 0.929269D-46 -46.031859 -105.992272 Vib (Bot) 1 0.425366D+00 -0.371237 -0.854804 Vib (Bot) 2 0.425231D+00 -0.371375 -0.855123 Vib (V=0) 0.174651D+01 0.242171 0.557620 Vib (V=0) 1 0.115646D+01 0.063130 0.145362 Vib (V=0) 2 0.115637D+01 0.063097 0.145286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271012D+08 7.432989 17.115090 Rotational 0.904424D+05 4.956372 11.412469 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001092 -0.000011773 0.000000082 2 6 -0.000008488 -0.000002599 -0.000000111 3 6 -0.000000932 -0.000005179 0.000000052 4 6 -0.000001249 0.000012501 -0.000000106 5 6 0.000008524 0.000002497 0.000000093 6 6 0.000000859 0.000004754 -0.000000106 7 1 0.000000859 -0.000001521 -0.000000071 8 1 -0.000000405 -0.000000576 0.000000115 9 1 0.000000799 -0.000000358 -0.000000067 10 1 -0.000000817 0.000001655 0.000000097 11 1 0.000000632 0.000000464 -0.000000062 12 1 -0.000000873 0.000000134 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012501 RMS 0.000003784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011800 RMS 0.000002908 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01718 0.01718 0.01821 0.02378 0.02378 Eigenvalues --- 0.02685 0.02830 0.02831 0.02888 0.10830 Eigenvalues --- 0.11339 0.11340 0.12107 0.12761 0.12762 Eigenvalues --- 0.19302 0.19495 0.19497 0.28723 0.35654 Eigenvalues --- 0.35655 0.35961 0.35974 0.35975 0.36174 Eigenvalues --- 0.41820 0.41825 0.47405 0.47410 0.51508 Angle between quadratic step and forces= 21.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.00001 0.00000 -0.00001 -0.00001 2.63869 R2 2.63868 0.00001 0.00000 0.00002 0.00002 2.63870 R3 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R4 2.63868 0.00000 0.00000 0.00001 0.00001 2.63869 R5 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R6 2.63868 0.00001 0.00000 0.00002 0.00002 2.63870 R7 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R8 2.63870 -0.00001 0.00000 -0.00001 -0.00001 2.63869 R9 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R10 2.63868 0.00001 0.00000 0.00001 0.00001 2.63869 R11 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R12 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 A1 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A3 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A4 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A5 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A6 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A8 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A9 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A10 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A12 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09440 A13 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A14 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A15 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A17 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A18 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-5.156687D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 -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) 1.3963 -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) 1.3963 -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) 119.9996 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0005 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9999 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0009 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9995 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9996 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9996 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9998 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0006 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9996 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.9999 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.0006 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0009 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9996 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.9995 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9995 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.0007 -DE/DX = 0.0 ! ! A18 A(5,6,12) 119.9997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9999 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0001 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -180.0001 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0001 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0002 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0001 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0002 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) 180.0001 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G(d,p)\C6H6\SCAN-USER-1\21-Jan-20 13\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p ) Freq\\benzene freq\\0,1\C,-1.3358664005,-0.4064679234,-0.0000115293\ C,-0.3159074854,-1.3601179232,-0.0000138275\C,1.0199536927,-0.95365570 28,-0.0000138091\C,1.3358666877,0.4064657021,-0.0000116302\C,0.3159075 959,1.3601162337,-0.0000095977\C,-1.0199533767,0.9536542288,-0.0000091 131\H,-2.3751646608,-0.7227021557,-0.0000105983\H,-0.5616893182,-2.418 293082,-0.0000176938\H,1.8134617341,-1.6956040756,-0.0000147738\H,2.37 51652374,0.7226987888,-0.0000134432\H,0.5616875306,2.4182918606,-0.000 0072967\H,-1.8134602369,1.6956040487,-0.0000086874\\Version=EM64L-G09R evC.01\State=1-A\HF=-232.2582045\RMSD=3.392e-09\RMSF=3.784e-06\ZeroPoi 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:57:37 2013.