Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.22409 0.09804 0. C 0.22412 -1.36368 0.14003 C -0.92575 -2.0539 0.12997 C -2.27699 -1.40428 -0.07004 C -2.27702 0.13854 0.21005 C -0.92582 0.78822 0.00994 H 1.19404 0.59056 -0.12002 H 1.19409 -1.85615 0.26007 H -0.94273 -3.14256 0.2399 H -2.61264 -1.61858 -1.16396 H -3.07282 0.65291 -0.46374 H -0.94284 1.87688 -0.10018 H -3.07264 -1.91865 0.60386 H -2.61257 0.35279 1.30407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4684 estimate D2E/DX2 ! ! R2 R(1,6) 1.3412 estimate D2E/DX2 ! ! R3 R(1,7) 1.0944 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,8) 1.0944 estimate D2E/DX2 ! ! R6 R(3,4) 1.5126 estimate D2E/DX2 ! ! R7 R(3,9) 1.0943 estimate D2E/DX2 ! ! R8 R(4,5) 1.568 estimate D2E/DX2 ! ! R9 R(4,10) 1.1642 estimate D2E/DX2 ! ! R10 R(4,13) 1.1627 estimate D2E/DX2 ! ! R11 R(5,6) 1.5126 estimate D2E/DX2 ! ! R12 R(5,11) 1.1627 estimate D2E/DX2 ! ! R13 R(5,14) 1.1642 estimate D2E/DX2 ! ! R14 R(6,12) 1.0943 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7688 estimate D2E/DX2 ! ! A2 A(2,1,7) 117.2845 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.9447 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.7683 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.2845 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.9452 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.0851 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.6364 estimate D2E/DX2 ! ! A9 A(4,3,9) 115.2574 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.5143 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.6235 estimate D2E/DX2 ! ! A12 A(3,4,13) 110.1638 estimate D2E/DX2 ! ! A13 A(5,4,10) 110.4237 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.3746 estimate D2E/DX2 ! ! A15 A(10,4,13) 105.4204 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.5133 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.3769 estimate D2E/DX2 ! ! A18 A(4,5,14) 110.4218 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.1659 estimate D2E/DX2 ! ! A20 A(6,5,14) 107.6228 estimate D2E/DX2 ! ! A21 A(11,5,14) 105.4195 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.0839 estimate D2E/DX2 ! ! A23 A(1,6,12) 121.6362 estimate D2E/DX2 ! ! A24 A(5,6,12) 115.2587 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 7.5407 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -171.9571 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.9517 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 8.5506 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.1783 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.5756 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.3533 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.1073 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 2.1666 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.5867 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -178.3594 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.1128 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -19.2141 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 103.301 estimate D2E/DX2 ! ! D15 D(2,3,4,13) -142.2514 estimate D2E/DX2 ! ! D16 D(9,3,4,5) 162.4364 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -75.0484 estimate D2E/DX2 ! ! D18 D(9,3,4,13) 39.3992 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 26.0746 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 149.5481 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -94.8762 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -94.8792 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 28.5944 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 144.17 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 149.5444 estimate D2E/DX2 ! ! D26 D(13,4,5,11) -86.982 estimate D2E/DX2 ! ! D27 D(13,4,5,14) 28.5936 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -19.225 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 162.4261 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -142.2661 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 39.385 estimate D2E/DX2 ! ! D32 D(14,5,6,1) 103.2866 estimate D2E/DX2 ! ! D33 D(14,5,6,12) -75.0623 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224090 0.098039 0.000000 2 6 0 0.224120 -1.363677 0.140034 3 6 0 -0.925754 -2.053903 0.129966 4 6 0 -2.276985 -1.404283 -0.070036 5 6 0 -2.277018 0.138539 0.210048 6 6 0 -0.925817 0.788217 0.009938 7 1 0 1.194044 0.590557 -0.120016 8 1 0 1.194095 -1.856155 0.260068 9 1 0 -0.942730 -3.142564 0.239900 10 1 0 -2.612635 -1.618582 -1.163958 11 1 0 -3.072822 0.652910 -0.463744 12 1 0 -0.942837 1.876878 -0.100180 13 1 0 -3.072644 -1.918648 0.603859 14 1 0 -2.612565 0.352788 1.304066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468408 0.000000 3 C 2.443335 1.341165 0.000000 4 C 2.918433 2.510240 1.512558 0.000000 5 C 2.510239 2.918432 2.576651 1.568039 0.000000 6 C 1.341168 2.443344 2.844653 2.576646 1.512571 7 H 1.094435 2.197137 3.398412 4.003739 3.515897 8 H 2.197139 1.094438 2.133024 3.515900 4.003740 9 H 3.452612 2.129777 1.094329 2.213124 3.542154 10 H 3.514057 3.132499 2.170095 1.164152 2.255661 11 H 3.375288 3.911649 3.505600 2.240626 1.162703 12 H 2.129794 3.452635 3.937550 3.542157 2.213166 13 H 3.911538 3.375171 2.202727 1.162660 2.240564 14 H 3.132427 3.513973 3.164807 2.255675 1.164204 6 7 8 9 10 6 C 0.000000 7 H 2.133019 0.000000 8 H 3.398425 2.476058 0.000000 9 H 3.937538 4.316426 2.494249 0.000000 10 H 3.164817 4.523374 4.071300 2.661188 0.000000 11 H 2.202797 4.281143 5.002588 4.408858 2.421105 12 H 1.094348 2.494249 4.316456 5.030949 4.017224 13 H 3.505528 5.002473 4.281023 2.483339 1.851169 14 H 2.170135 4.071218 4.523276 4.017248 3.158709 11 12 13 14 11 H 0.000000 12 H 2.483367 0.000000 13 H 2.784365 4.408828 0.000000 14 H 1.851233 2.661343 2.421030 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.283444 0.731638 -0.061955 2 6 0 1.283506 -0.731529 0.062004 3 6 0 0.133646 -1.421628 0.044350 4 6 0 -1.217599 -0.769877 -0.148500 5 6 0 -1.217664 0.769773 0.148525 6 6 0 0.133523 1.421640 -0.044432 7 1 0 2.253388 1.225466 -0.176550 8 1 0 2.253491 -1.225276 0.176617 9 1 0 0.116693 -2.511431 0.142311 10 1 0 -1.553244 -0.972146 -1.244711 11 1 0 -2.013480 1.291502 -0.519572 12 1 0 0.116479 2.511445 -0.142577 13 1 0 -2.013247 -1.291635 0.519701 14 1 0 -1.553216 0.971977 1.244832 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0027498 4.8964856 2.5870051 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.0266008668 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.420085901 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0118 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20190 -10.20173 -10.18402 -10.18402 -10.18085 Alpha occ. eigenvalues -- -10.18053 -0.82596 -0.73433 -0.72933 -0.60736 Alpha occ. eigenvalues -- -0.58131 -0.49588 -0.46900 -0.43273 -0.41889 Alpha occ. eigenvalues -- -0.40661 -0.37997 -0.35651 -0.32830 -0.31009 Alpha occ. eigenvalues -- -0.30206 -0.20434 Alpha virt. eigenvalues -- -0.01981 0.08015 0.09506 0.11902 0.12835 Alpha virt. eigenvalues -- 0.13929 0.16402 0.16571 0.18919 0.20751 Alpha virt. eigenvalues -- 0.22669 0.25792 0.25921 0.34374 0.42667 Alpha virt. eigenvalues -- 0.48093 0.50561 0.52544 0.54210 0.57992 Alpha virt. eigenvalues -- 0.58763 0.60683 0.60809 0.63252 0.64292 Alpha virt. eigenvalues -- 0.65355 0.65580 0.69872 0.71849 0.74351 Alpha virt. eigenvalues -- 0.80241 0.81317 0.83094 0.84541 0.85367 Alpha virt. eigenvalues -- 0.86922 0.88491 0.88992 0.91395 0.96073 Alpha virt. eigenvalues -- 0.99330 1.05876 1.07716 1.16828 1.21124 Alpha virt. eigenvalues -- 1.30910 1.32240 1.35851 1.39954 1.42149 Alpha virt. eigenvalues -- 1.49504 1.54162 1.68952 1.69668 1.73450 Alpha virt. eigenvalues -- 1.80524 1.82299 1.83193 1.85092 1.87708 Alpha virt. eigenvalues -- 1.89650 1.94070 1.96000 1.98825 2.01652 Alpha virt. eigenvalues -- 2.06460 2.09142 2.14259 2.17427 2.21122 Alpha virt. eigenvalues -- 2.28946 2.30228 2.32308 2.37986 2.38810 Alpha virt. eigenvalues -- 2.43454 2.43832 2.46221 2.48396 2.48870 Alpha virt. eigenvalues -- 2.52059 2.52415 2.58265 2.59050 2.63441 Alpha virt. eigenvalues -- 2.65236 2.68567 2.72406 2.75337 2.79815 Alpha virt. eigenvalues -- 2.84237 2.98498 3.02698 3.11105 3.20549 Alpha virt. eigenvalues -- 3.23468 3.26032 3.27896 3.33479 3.37874 Alpha virt. eigenvalues -- 3.48195 3.76370 4.13569 4.22493 4.28957 Alpha virt. eigenvalues -- 4.48130 4.52334 4.76702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783811 0.427746 -0.037325 -0.026744 -0.033738 0.662991 2 C 0.427746 4.783798 0.663000 -0.033738 -0.026740 -0.037327 3 C -0.037325 0.663000 4.884770 0.368464 -0.029793 -0.034537 4 C -0.026744 -0.033738 0.368464 4.959805 0.348367 -0.029792 5 C -0.033738 -0.026740 -0.029793 0.348367 4.959806 0.368464 6 C 0.662991 -0.037327 -0.034537 -0.029792 0.368464 4.884781 7 H 0.370871 -0.046513 0.006057 -0.000042 0.005894 -0.046973 8 H -0.046513 0.370871 -0.046973 0.005894 -0.000042 0.006057 9 H 0.005220 -0.033263 0.369466 -0.052705 0.004088 0.000217 10 H 0.002326 -0.004642 -0.040677 0.362827 -0.031646 0.001352 11 H 0.001816 0.000688 0.002957 -0.030467 0.364995 -0.029755 12 H -0.033263 0.005220 0.000217 0.004088 -0.052702 0.369464 13 H 0.000688 0.001815 -0.029759 0.365005 -0.030471 0.002958 14 H -0.004645 0.002326 0.001352 -0.031650 0.362828 -0.040679 7 8 9 10 11 12 1 C 0.370871 -0.046513 0.005220 0.002326 0.001816 -0.033263 2 C -0.046513 0.370871 -0.033263 -0.004642 0.000688 0.005220 3 C 0.006057 -0.046973 0.369466 -0.040677 0.002957 0.000217 4 C -0.000042 0.005894 -0.052705 0.362827 -0.030467 0.004088 5 C 0.005894 -0.000042 0.004088 -0.031646 0.364995 -0.052702 6 C -0.046973 0.006057 0.000217 0.001352 -0.029755 0.369464 7 H 0.645846 -0.006098 -0.000168 0.000013 -0.000135 -0.008375 8 H -0.006098 0.645848 -0.008375 -0.000165 0.000008 -0.000168 9 H -0.000168 -0.008375 0.635880 0.001370 -0.000128 0.000010 10 H 0.000013 -0.000165 0.001370 0.647369 -0.010070 -0.000087 11 H -0.000135 0.000008 -0.000128 -0.010070 0.642683 -0.004031 12 H -0.008375 -0.000168 0.000010 -0.000087 -0.004031 0.635879 13 H 0.000008 -0.000135 -0.004031 -0.035542 0.002058 -0.000128 14 H -0.000165 0.000013 -0.000087 0.005010 -0.035542 0.001370 13 14 1 C 0.000688 -0.004645 2 C 0.001815 0.002326 3 C -0.029759 0.001352 4 C 0.365005 -0.031650 5 C -0.030471 0.362828 6 C 0.002958 -0.040679 7 H 0.000008 -0.000165 8 H -0.000135 0.000013 9 H -0.004031 -0.000087 10 H -0.035542 0.005010 11 H 0.002058 -0.035542 12 H -0.000128 0.001370 13 H 0.642669 -0.010072 14 H -0.010072 0.647385 Mulliken charges: 1 1 C -0.073243 2 C -0.073243 3 C -0.077217 4 C -0.209311 5 C -0.209308 6 C -0.077220 7 H 0.079778 8 H 0.079777 9 H 0.082506 10 H 0.102562 11 H 0.094922 12 H 0.082505 13 H 0.094937 14 H 0.102554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006535 2 C 0.006535 3 C 0.005289 4 C -0.011813 5 C -0.011832 6 C 0.005286 Electronic spatial extent (au): = 521.7120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3631 Y= -0.0001 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4469 YY= -34.9115 ZZ= -38.7070 XY= 0.0001 XZ= 0.0001 YZ= -0.3274 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5749 YY= 1.1103 ZZ= -2.6852 XY= 0.0001 XZ= 0.0001 YZ= -0.3274 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8326 YYY= -0.0007 ZZZ= 0.0001 XYY= -0.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= -3.0502 YZZ= -0.0003 YYZ= -0.0010 XYZ= -0.2988 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.6394 YYYY= -307.0293 ZZZZ= -58.8409 XXXY= 0.0005 XXXZ= 0.0014 YYYX= 0.0002 YYYZ= -3.5620 ZZZX= -0.0002 ZZZY= 1.5954 XXYY= -107.2012 XXZZ= -66.6634 YYZZ= -67.9325 XXYZ= -2.7288 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 2.160266008668D+02 E-N=-9.715516995322D+02 KE= 2.307053161257D+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 0.002547937 -0.001422882 -0.002339976 2 6 0.002551353 0.001425149 0.002339720 3 6 -0.005101505 -0.008563358 0.003243847 4 6 -0.026766000 -0.008295895 -0.006693682 5 6 -0.026774376 0.008307787 0.006706070 6 6 -0.005106580 0.008571856 -0.003242629 7 1 -0.005927147 0.000323293 0.000764841 8 1 -0.005928824 -0.000323446 -0.000767637 9 1 0.003433885 0.003956347 -0.001275481 10 1 0.008102972 0.006553825 0.030614693 11 1 0.023722996 -0.014529513 0.021935288 12 1 0.003433588 -0.003968442 0.001281493 13 1 0.023705414 0.014520007 -0.021930276 14 1 0.008106288 -0.006554729 -0.030636271 ------------------------------------------------------------------- Cartesian Forces: Max 0.030636271 RMS 0.012574219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035376953 RMS 0.008385002 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326278 trying DSYEV. Eigenvalues --- 0.00453 0.01165 0.01368 0.01583 0.01981 Eigenvalues --- 0.01991 0.02351 0.03640 0.03699 0.05353 Eigenvalues --- 0.05698 0.09545 0.09566 0.09675 0.12249 Eigenvalues --- 0.15993 0.15993 0.15999 0.16000 0.21341 Eigenvalues --- 0.21430 0.21999 0.25749 0.27474 0.27479 Eigenvalues --- 0.27601 0.27605 0.30088 0.30714 0.34305 Eigenvalues --- 0.34305 0.34315 0.34317 0.35084 0.54074 Eigenvalues --- 0.55909 RFO step: Lambda=-1.75800032D-02 EMin= 4.53347808D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03406795 RMS(Int)= 0.00044686 Iteration 2 RMS(Cart)= 0.00037914 RMS(Int)= 0.00011338 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77489 0.00039 0.00000 0.00208 0.00204 2.77693 R2 2.53444 -0.00225 0.00000 -0.00347 -0.00349 2.53095 R3 2.06818 -0.00519 0.00000 -0.01440 -0.01440 2.05379 R4 2.53443 -0.00224 0.00000 -0.00347 -0.00348 2.53095 R5 2.06819 -0.00519 0.00000 -0.01440 -0.01440 2.05379 R6 2.85832 -0.00291 0.00000 -0.00935 -0.00932 2.84900 R7 2.06798 -0.00412 0.00000 -0.01141 -0.01141 2.05657 R8 2.96316 -0.00988 0.00000 -0.03682 -0.03682 2.92634 R9 2.19993 -0.03231 0.00000 -0.11051 -0.11051 2.08942 R10 2.19711 -0.03536 0.00000 -0.12042 -0.12042 2.07669 R11 2.85834 -0.00291 0.00000 -0.00938 -0.00935 2.84900 R12 2.19719 -0.03538 0.00000 -0.12050 -0.12050 2.07669 R13 2.20003 -0.03233 0.00000 -0.11060 -0.11060 2.08942 R14 2.06802 -0.00413 0.00000 -0.01145 -0.01145 2.05657 A1 2.10781 0.00110 0.00000 0.00464 0.00454 2.11236 A2 2.04700 0.00251 0.00000 0.01498 0.01494 2.06194 A3 2.12834 -0.00361 0.00000 -0.01946 -0.01950 2.10883 A4 2.10780 0.00111 0.00000 0.00464 0.00455 2.11235 A5 2.04700 0.00251 0.00000 0.01498 0.01494 2.06194 A6 2.12835 -0.00361 0.00000 -0.01947 -0.01951 2.10883 A7 2.14824 -0.00405 0.00000 -0.01962 -0.01963 2.12861 A8 2.12296 -0.00139 0.00000 -0.00963 -0.00970 2.11326 A9 2.01162 0.00542 0.00000 0.02877 0.02868 2.04031 A10 1.98120 0.00283 0.00000 0.00970 0.00962 1.99082 A11 1.87838 0.00067 0.00000 0.01040 0.01055 1.88894 A12 1.92272 -0.00192 0.00000 -0.00757 -0.00770 1.91502 A13 1.92726 -0.00181 0.00000 -0.00799 -0.00813 1.91913 A14 1.90895 0.00038 0.00000 0.00524 0.00535 1.91430 A15 1.83993 -0.00042 0.00000 -0.01145 -0.01144 1.82849 A16 1.98118 0.00284 0.00000 0.00973 0.00964 1.99082 A17 1.90899 0.00038 0.00000 0.00523 0.00534 1.91432 A18 1.92722 -0.00181 0.00000 -0.00799 -0.00812 1.91910 A19 1.92276 -0.00192 0.00000 -0.00758 -0.00771 1.91504 A20 1.87837 0.00067 0.00000 0.01039 0.01054 1.88892 A21 1.83992 -0.00042 0.00000 -0.01144 -0.01144 1.82848 A22 2.14822 -0.00404 0.00000 -0.01962 -0.01962 2.12860 A23 2.12295 -0.00139 0.00000 -0.00963 -0.00970 2.11326 A24 2.01164 0.00542 0.00000 0.02877 0.02868 2.04032 D1 0.13161 0.00052 0.00000 0.02121 0.02128 0.15289 D2 -3.00122 -0.00018 0.00000 0.00081 0.00075 -3.00047 D3 -3.00112 -0.00018 0.00000 0.00080 0.00074 -3.00038 D4 0.14924 -0.00088 0.00000 -0.01959 -0.01979 0.12944 D5 0.03802 -0.00071 0.00000 -0.01057 -0.01060 0.02742 D6 -3.13419 -0.00120 0.00000 -0.03011 -0.02979 3.11921 D7 -3.11285 0.00006 0.00000 0.01098 0.01068 -3.10218 D8 -0.00187 -0.00043 0.00000 -0.00856 -0.00852 -0.01039 D9 0.03781 -0.00071 0.00000 -0.01050 -0.01053 0.02729 D10 -3.13438 -0.00119 0.00000 -0.03007 -0.02974 3.11906 D11 -3.11296 0.00006 0.00000 0.01104 0.01073 -3.10222 D12 -0.00197 -0.00042 0.00000 -0.00852 -0.00848 -0.01045 D13 -0.33535 -0.00004 0.00000 -0.01319 -0.01315 -0.34850 D14 1.80294 0.00000 0.00000 -0.00954 -0.00943 1.79351 D15 -2.48276 -0.00113 0.00000 -0.02130 -0.02122 -2.50398 D16 2.83505 0.00051 0.00000 0.00579 0.00588 2.84093 D17 -1.30984 0.00055 0.00000 0.00944 0.00960 -1.30024 D18 0.68765 -0.00057 0.00000 -0.00232 -0.00219 0.68545 D19 0.45509 0.00166 0.00000 0.02954 0.02972 0.48481 D20 2.61011 0.00146 0.00000 0.03052 0.03063 2.64074 D21 -1.65590 0.00014 0.00000 0.01518 0.01531 -1.64059 D22 -1.65595 0.00014 0.00000 0.01519 0.01532 -1.64063 D23 0.49907 -0.00006 0.00000 0.01617 0.01623 0.51529 D24 2.51624 -0.00138 0.00000 0.00084 0.00091 2.51715 D25 2.61004 0.00146 0.00000 0.03052 0.03064 2.64068 D26 -1.51812 0.00126 0.00000 0.03150 0.03155 -1.48658 D27 0.49905 -0.00006 0.00000 0.01617 0.01623 0.51528 D28 -0.33554 -0.00004 0.00000 -0.01313 -0.01309 -0.34863 D29 2.83487 0.00051 0.00000 0.00583 0.00592 2.84079 D30 -2.48301 -0.00112 0.00000 -0.02123 -0.02116 -2.50417 D31 0.68740 -0.00057 0.00000 -0.00227 -0.00214 0.68526 D32 1.80269 0.00000 0.00000 -0.00947 -0.00936 1.79333 D33 -1.31008 0.00055 0.00000 0.00949 0.00965 -1.30043 Item Value Threshold Converged? Maximum Force 0.035377 0.000450 NO RMS Force 0.008385 0.000300 NO Maximum Displacement 0.101388 0.001800 NO RMS Displacement 0.034126 0.001200 NO Predicted change in Energy=-9.407319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205997 0.097337 -0.012016 2 6 0 0.206029 -1.362966 0.152036 3 6 0 -0.938277 -2.058846 0.141969 4 6 0 -2.274631 -1.394206 -0.070968 5 6 0 -2.274653 0.128463 0.210980 6 6 0 -0.938341 0.793164 -0.002033 7 1 0 1.162331 0.599810 -0.130840 8 1 0 1.162385 -1.865400 0.270849 9 1 0 -0.937750 -3.142477 0.242553 10 1 0 -2.593915 -1.585233 -1.112158 11 1 0 -3.036519 0.619881 -0.410095 12 1 0 -0.937867 1.876783 -0.102752 13 1 0 -3.036408 -1.885635 0.550207 14 1 0 -2.593843 0.319443 1.252212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469489 0.000000 3 C 2.445854 1.339323 0.000000 4 C 2.895115 2.490860 1.507625 0.000000 5 C 2.490848 2.895103 2.564174 1.548553 0.000000 6 C 1.339323 2.445857 2.855643 2.564178 1.507624 7 H 1.086818 2.201595 3.399328 3.973964 3.485953 8 H 2.201596 1.086817 2.113483 3.485963 3.973953 9 H 3.445194 2.117330 1.088290 2.223061 3.533746 10 H 3.446863 3.080143 2.130324 1.105672 2.188465 11 H 3.308388 3.842107 3.447169 2.179914 1.098938 12 H 2.117330 3.445198 3.943230 3.533739 2.223071 13 H 3.842065 3.308341 2.144484 1.098938 2.179894 14 H 3.080051 3.446762 3.103192 2.188445 1.105676 6 7 8 9 10 6 C 0.000000 7 H 2.113481 0.000000 8 H 3.399334 2.497722 0.000000 9 H 3.943234 4.307491 2.458108 0.000000 10 H 3.103237 4.454973 4.012604 2.646343 0.000000 11 H 2.144503 4.208174 4.926570 4.357306 2.356124 12 H 1.088289 2.458105 4.307501 5.031124 3.968243 13 H 3.447146 4.926527 4.208124 2.465495 1.746281 14 H 2.130312 4.012516 4.454869 3.968243 3.036122 11 12 13 14 11 H 0.000000 12 H 2.465482 0.000000 13 H 2.683242 4.357295 0.000000 14 H 1.746278 2.646411 2.356065 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.271873 0.731385 -0.068943 2 6 0 1.271737 -0.731618 0.068978 3 6 0 0.127351 -1.427075 0.046470 4 6 0 -1.208926 -0.758581 -0.154553 5 6 0 -1.208774 0.758805 0.154570 6 6 0 0.127615 1.427053 -0.046524 7 1 0 2.228265 1.235792 -0.178764 8 1 0 2.228034 -1.236205 0.178792 9 1 0 0.127753 -2.512332 0.127667 10 1 0 -1.528228 -0.930928 -1.198992 11 1 0 -1.970581 1.261334 -0.457622 12 1 0 0.128214 2.512299 -0.127856 13 1 0 -1.970761 -1.260949 0.457736 14 1 0 -1.527947 0.931177 1.199049 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0314167 5.0063079 2.6174631 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8801016441 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.13D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001565 0.000000 0.000068 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.429876251 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 0.001469381 -0.002275297 -0.000119426 2 6 0.001468653 0.002276449 0.000118057 3 6 -0.001421417 -0.002325900 0.001428744 4 6 -0.003521955 -0.000163587 -0.002768847 5 6 -0.003523418 0.000164905 0.002772444 6 6 -0.001421204 0.002324889 -0.001429397 7 1 -0.000225516 0.000531440 -0.000020421 8 1 -0.000225651 -0.000531882 0.000019709 9 1 0.001308725 0.000378011 -0.000043232 10 1 0.001574842 0.000685954 0.001740643 11 1 0.000817818 -0.001006622 0.000994174 12 1 0.001308483 -0.000377938 0.000046241 13 1 0.000816335 0.001005221 -0.000995832 14 1 0.001574926 -0.000685644 -0.001742855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523418 RMS 0.001508379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002213764 RMS 0.000737856 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.79D-03 DEPred=-9.41D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D-01 7.9475D-01 Trust test= 1.04D+00 RLast= 2.65D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.01162 0.01353 0.01562 0.01967 Eigenvalues --- 0.01988 0.02336 0.03577 0.03661 0.05335 Eigenvalues --- 0.05714 0.09642 0.09665 0.09786 0.12333 Eigenvalues --- 0.15753 0.15981 0.15999 0.16003 0.21259 Eigenvalues --- 0.21425 0.21999 0.25766 0.27073 0.27476 Eigenvalues --- 0.27603 0.27794 0.30088 0.31161 0.34301 Eigenvalues --- 0.34305 0.34316 0.34350 0.35069 0.54068 Eigenvalues --- 0.56009 RFO step: Lambda=-4.75014141D-04 EMin= 4.55781863D-03 Quartic linear search produced a step of 0.05705. Iteration 1 RMS(Cart)= 0.03135506 RMS(Int)= 0.00056615 Iteration 2 RMS(Cart)= 0.00064041 RMS(Int)= 0.00017227 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00017227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77693 -0.00103 0.00012 -0.00200 -0.00173 2.77520 R2 2.53095 0.00140 -0.00020 0.00314 0.00302 2.53398 R3 2.05379 0.00005 -0.00082 0.00094 0.00012 2.05391 R4 2.53095 0.00141 -0.00020 0.00314 0.00302 2.53398 R5 2.05379 0.00005 -0.00082 0.00094 0.00012 2.05391 R6 2.84900 0.00173 -0.00053 0.00575 0.00516 2.85416 R7 2.05657 -0.00038 -0.00065 -0.00054 -0.00119 2.05538 R8 2.92634 -0.00008 -0.00210 0.00048 -0.00179 2.92455 R9 2.08942 -0.00221 -0.00630 -0.00214 -0.00845 2.08097 R10 2.07669 -0.00158 -0.00687 0.00088 -0.00599 2.07070 R11 2.84900 0.00173 -0.00053 0.00575 0.00516 2.85416 R12 2.07669 -0.00158 -0.00687 0.00088 -0.00600 2.07070 R13 2.08942 -0.00221 -0.00631 -0.00215 -0.00846 2.08097 R14 2.05657 -0.00038 -0.00065 -0.00054 -0.00119 2.05538 A1 2.11236 0.00020 0.00026 -0.00110 -0.00102 2.11134 A2 2.06194 0.00049 0.00085 0.00326 0.00417 2.06611 A3 2.10883 -0.00069 -0.00111 -0.00225 -0.00330 2.10553 A4 2.11235 0.00020 0.00026 -0.00110 -0.00102 2.11134 A5 2.06194 0.00049 0.00085 0.00326 0.00417 2.06611 A6 2.10883 -0.00069 -0.00111 -0.00226 -0.00331 2.10553 A7 2.12861 -0.00025 -0.00112 -0.00474 -0.00628 2.12233 A8 2.11326 -0.00123 -0.00055 -0.00568 -0.00610 2.10716 A9 2.04031 0.00147 0.00164 0.00966 0.01141 2.05171 A10 1.99082 -0.00010 0.00055 -0.00963 -0.00979 1.98103 A11 1.88894 0.00003 0.00060 -0.00130 -0.00046 1.88847 A12 1.91502 0.00005 -0.00044 0.00374 0.00348 1.91850 A13 1.91913 0.00009 -0.00046 0.00309 0.00274 1.92187 A14 1.91430 -0.00030 0.00031 -0.00207 -0.00151 1.91279 A15 1.82849 0.00027 -0.00065 0.00770 0.00695 1.83544 A16 1.99082 -0.00010 0.00055 -0.00963 -0.00979 1.98104 A17 1.91432 -0.00030 0.00030 -0.00208 -0.00152 1.91280 A18 1.91910 0.00009 -0.00046 0.00310 0.00274 1.92184 A19 1.91504 0.00005 -0.00044 0.00373 0.00347 1.91851 A20 1.88892 0.00003 0.00060 -0.00129 -0.00045 1.88846 A21 1.82848 0.00027 -0.00065 0.00771 0.00696 1.83544 A22 2.12860 -0.00025 -0.00112 -0.00474 -0.00627 2.12232 A23 2.11326 -0.00123 -0.00055 -0.00568 -0.00610 2.10716 A24 2.04032 0.00146 0.00164 0.00965 0.01140 2.05172 D1 0.15289 0.00030 0.00121 0.02353 0.02473 0.17762 D2 -3.00047 0.00010 0.00004 0.01441 0.01444 -2.98603 D3 -3.00038 0.00010 0.00004 0.01436 0.01439 -2.98599 D4 0.12944 -0.00011 -0.00113 0.00524 0.00410 0.13354 D5 0.02742 -0.00009 -0.00060 0.00322 0.00259 0.03001 D6 3.11921 -0.00028 -0.00170 -0.01534 -0.01689 3.10232 D7 -3.10218 0.00011 0.00061 0.01260 0.01311 -3.08907 D8 -0.01039 -0.00008 -0.00049 -0.00596 -0.00637 -0.01676 D9 0.02729 -0.00009 -0.00060 0.00329 0.00266 0.02995 D10 3.11906 -0.00028 -0.00170 -0.01527 -0.01682 3.10225 D11 -3.10222 0.00011 0.00061 0.01262 0.01313 -3.08909 D12 -0.01045 -0.00008 -0.00048 -0.00594 -0.00634 -0.01679 D13 -0.34850 -0.00047 -0.00075 -0.05105 -0.05173 -0.40022 D14 1.79351 -0.00041 -0.00054 -0.05457 -0.05514 1.73837 D15 -2.50398 -0.00004 -0.00121 -0.04423 -0.04535 -2.54932 D16 2.84093 -0.00021 0.00034 -0.03283 -0.03239 2.80855 D17 -1.30024 -0.00015 0.00055 -0.03635 -0.03580 -1.33604 D18 0.68545 0.00021 -0.00012 -0.02601 -0.02601 0.65945 D19 0.48481 0.00062 0.00170 0.07105 0.07272 0.55753 D20 2.64074 0.00038 0.00175 0.06736 0.06906 2.70980 D21 -1.64059 0.00058 0.00087 0.07719 0.07812 -1.56247 D22 -1.64063 0.00058 0.00087 0.07720 0.07814 -1.56250 D23 0.51529 0.00035 0.00093 0.07351 0.07448 0.58977 D24 2.51715 0.00055 0.00005 0.08334 0.08354 2.60069 D25 2.64068 0.00038 0.00175 0.06738 0.06908 2.70977 D26 -1.48658 0.00015 0.00180 0.06369 0.06542 -1.42115 D27 0.51528 0.00035 0.00093 0.07352 0.07448 0.58977 D28 -0.34863 -0.00047 -0.00075 -0.05098 -0.05165 -0.40029 D29 2.84079 -0.00021 0.00034 -0.03276 -0.03231 2.80848 D30 -2.50417 -0.00004 -0.00121 -0.04414 -0.04525 -2.54942 D31 0.68526 0.00022 -0.00012 -0.02592 -0.02591 0.65935 D32 1.79333 -0.00040 -0.00053 -0.05449 -0.05505 1.73828 D33 -1.30043 -0.00014 0.00055 -0.03627 -0.03571 -1.33615 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.104885 0.001800 NO RMS Displacement 0.031454 0.001200 NO Predicted change in Energy=-3.307189D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200732 0.094805 -0.028725 2 6 0 0.200764 -1.360435 0.168709 3 6 0 -0.944437 -2.057945 0.160417 4 6 0 -2.276024 -1.390186 -0.088872 5 6 0 -2.276047 0.124444 0.228890 6 6 0 -0.944500 0.792263 -0.020456 7 1 0 1.154851 0.598158 -0.161411 8 1 0 1.154906 -1.863751 0.301375 9 1 0 -0.936992 -3.139981 0.270625 10 1 0 -2.552315 -1.556236 -1.141837 11 1 0 -3.058552 0.622342 -0.354622 12 1 0 -0.937108 1.874292 -0.130729 13 1 0 -3.058466 -1.888108 0.494704 14 1 0 -2.552275 0.290456 1.281877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468571 0.000000 3 C 2.445714 1.340923 0.000000 4 C 2.888449 2.490323 1.510355 0.000000 5 C 2.490317 2.888440 2.557479 1.547604 0.000000 6 C 1.340923 2.445715 2.855942 2.557484 1.510355 7 H 1.086883 2.203485 3.400804 3.966066 3.485370 8 H 2.203486 1.086882 2.113012 3.485374 3.966058 9 H 3.442073 2.114630 1.087659 2.232493 3.528638 10 H 3.397680 3.055375 2.129050 1.101202 2.186299 11 H 3.317746 3.850769 3.452345 2.175602 1.095765 12 H 2.114630 3.442074 3.943008 3.528636 2.232499 13 H 3.850753 3.317724 2.147024 1.095767 2.175593 14 H 3.055324 3.397618 3.059053 2.186282 1.101201 6 7 8 9 10 6 C 0.000000 7 H 2.113012 0.000000 8 H 3.400807 2.505028 0.000000 9 H 3.943010 4.305362 2.450662 0.000000 10 H 3.059088 4.398379 3.990102 2.666940 0.000000 11 H 2.147034 4.217900 4.936012 4.364289 2.371115 12 H 1.087659 2.450664 4.305369 5.030310 3.924253 13 H 3.452338 4.935996 4.217875 2.473469 1.744877 14 H 2.129042 3.990056 4.398316 3.924241 3.047075 11 12 13 14 11 H 0.000000 12 H 2.473466 0.000000 13 H 2.650229 4.364286 0.000000 14 H 1.744876 2.666975 2.371079 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.269522 0.729766 -0.080273 2 6 0 1.269384 -0.730002 0.080289 3 6 0 0.124103 -1.426946 0.054349 4 6 0 -1.207405 -0.752942 -0.177982 5 6 0 -1.207256 0.753167 0.177989 6 6 0 0.124371 1.426925 -0.054374 7 1 0 2.223701 1.236204 -0.200177 8 1 0 2.223466 -1.236623 0.200189 9 1 0 0.131421 -2.511424 0.137152 10 1 0 -1.483704 -0.892273 -1.234812 11 1 0 -1.989697 1.265756 -0.392748 12 1 0 0.131890 2.511396 -0.137244 13 1 0 -1.989911 -1.265374 0.392808 14 1 0 -1.483476 0.892524 1.234837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0346459 5.0099109 2.6283757 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9988205799 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.20D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001731 0.000001 0.000001 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430352101 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000402804 -0.001283954 0.000644342 2 6 0.000402504 0.001284444 -0.000644962 3 6 -0.000694973 -0.000839274 0.000367975 4 6 -0.000102609 0.000723979 0.000288104 5 6 -0.000102203 -0.000724234 -0.000287248 6 6 -0.000694789 0.000837969 -0.000368538 7 1 -0.000079206 0.000154269 -0.000203726 8 1 -0.000079086 -0.000154336 0.000203415 9 1 0.000435236 0.000082753 0.000410618 10 1 0.000571528 0.000560586 -0.000741068 11 1 -0.000532621 -0.000072259 0.000103676 12 1 0.000435038 -0.000082404 -0.000409194 13 1 -0.000532651 0.000072177 -0.000104697 14 1 0.000571026 -0.000559715 0.000741304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284444 RMS 0.000538568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865748 RMS 0.000305463 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.76D-04 DEPred=-3.31D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4853D-01 8.1641D-01 Trust test= 1.44D+00 RLast= 2.72D-01 DXMaxT set to 8.16D-01 ITU= 1 1 0 Eigenvalues --- 0.00149 0.01166 0.01427 0.01557 0.01959 Eigenvalues --- 0.02049 0.02335 0.03635 0.03806 0.05353 Eigenvalues --- 0.05717 0.09514 0.09566 0.09661 0.12243 Eigenvalues --- 0.15693 0.15962 0.15998 0.16000 0.21062 Eigenvalues --- 0.21245 0.21999 0.25715 0.27476 0.27603 Eigenvalues --- 0.27641 0.30062 0.30791 0.34158 0.34305 Eigenvalues --- 0.34316 0.34334 0.34621 0.38587 0.54016 Eigenvalues --- 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.74344967D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.64200 -1.64200 Iteration 1 RMS(Cart)= 0.09751332 RMS(Int)= 0.01561626 Iteration 2 RMS(Cart)= 0.01476154 RMS(Int)= 0.00201720 Iteration 3 RMS(Cart)= 0.00017961 RMS(Int)= 0.00200957 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00200957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77520 -0.00084 -0.00285 -0.00221 -0.00333 2.77187 R2 2.53398 0.00043 0.00496 0.00118 0.00713 2.54111 R3 2.05391 0.00003 0.00020 -0.00020 0.00000 2.05391 R4 2.53398 0.00043 0.00496 0.00118 0.00713 2.54111 R5 2.05391 0.00003 0.00020 -0.00020 0.00000 2.05391 R6 2.85416 0.00034 0.00847 -0.00162 0.00614 2.86030 R7 2.05538 -0.00004 -0.00196 0.00009 -0.00187 2.05351 R8 2.92455 -0.00087 -0.00294 -0.01179 -0.01672 2.90783 R9 2.08097 0.00048 -0.01387 0.00663 -0.00724 2.07373 R10 2.07070 0.00029 -0.00984 0.00334 -0.00650 2.06420 R11 2.85416 0.00034 0.00847 -0.00163 0.00614 2.86030 R12 2.07070 0.00029 -0.00985 0.00335 -0.00650 2.06420 R13 2.08097 0.00048 -0.01389 0.00664 -0.00725 2.07372 R14 2.05538 -0.00004 -0.00196 0.00009 -0.00187 2.05351 A1 2.11134 0.00014 -0.00167 -0.00195 -0.00563 2.10571 A2 2.06611 0.00013 0.00685 0.00238 0.01019 2.07630 A3 2.10553 -0.00026 -0.00543 -0.00028 -0.00474 2.10079 A4 2.11134 0.00014 -0.00167 -0.00194 -0.00563 2.10571 A5 2.06611 0.00013 0.00685 0.00238 0.01019 2.07630 A6 2.10553 -0.00026 -0.00543 -0.00027 -0.00474 2.10078 A7 2.12233 -0.00031 -0.01031 -0.01132 -0.02612 2.09621 A8 2.10716 -0.00035 -0.01002 0.00215 -0.00585 2.10131 A9 2.05171 0.00066 0.01873 0.00918 0.02972 2.08144 A10 1.98103 0.00010 -0.01607 -0.01297 -0.03731 1.94372 A11 1.88847 0.00013 -0.00076 0.00090 0.00235 1.89082 A12 1.91850 0.00007 0.00571 0.01081 0.01891 1.93740 A13 1.92187 -0.00030 0.00449 -0.00743 -0.00177 1.92010 A14 1.91279 -0.00024 -0.00248 0.00217 0.00293 1.91572 A15 1.83544 0.00024 0.01142 0.00811 0.01837 1.85381 A16 1.98104 0.00010 -0.01607 -0.01297 -0.03732 1.94372 A17 1.91280 -0.00024 -0.00250 0.00216 0.00290 1.91570 A18 1.92184 -0.00030 0.00451 -0.00741 -0.00174 1.92011 A19 1.91851 0.00007 0.00569 0.01080 0.01887 1.93738 A20 1.88846 0.00013 -0.00075 0.00091 0.00237 1.89083 A21 1.83544 0.00024 0.01143 0.00811 0.01838 1.85383 A22 2.12232 -0.00031 -0.01030 -0.01131 -0.02610 2.09622 A23 2.10716 -0.00035 -0.01002 0.00215 -0.00585 2.10131 A24 2.05172 0.00066 0.01872 0.00917 0.02970 2.08143 D1 0.17762 0.00005 0.04061 0.02770 0.06743 0.24505 D2 -2.98603 0.00010 0.02371 0.03616 0.05946 -2.92657 D3 -2.98599 0.00010 0.02363 0.03613 0.05936 -2.92663 D4 0.13354 0.00014 0.00673 0.04459 0.05140 0.18494 D5 0.03001 -0.00001 0.00425 0.00927 0.01335 0.04336 D6 3.10232 0.00002 -0.02773 0.00983 -0.01677 3.08555 D7 -3.08907 -0.00006 0.02152 0.00062 0.02134 -3.06773 D8 -0.01676 -0.00004 -0.01046 0.00117 -0.00878 -0.02554 D9 0.02995 -0.00001 0.00437 0.00930 0.01350 0.04345 D10 3.10225 0.00002 -0.02761 0.00987 -0.01661 3.08564 D11 -3.08909 -0.00006 0.02157 0.00063 0.02139 -3.06770 D12 -0.01679 -0.00004 -0.01041 0.00119 -0.00872 -0.02551 D13 -0.40022 -0.00023 -0.08493 -0.07618 -0.15968 -0.55990 D14 1.73837 -0.00044 -0.09054 -0.09368 -0.18435 1.55402 D15 -2.54932 -0.00004 -0.07446 -0.07789 -0.15079 -2.70011 D16 2.80855 -0.00022 -0.05318 -0.07649 -0.12858 2.67997 D17 -1.33604 -0.00043 -0.05878 -0.09399 -0.15325 -1.48929 D18 0.65945 -0.00003 -0.04270 -0.07820 -0.11969 0.53976 D19 0.55753 0.00035 0.11941 0.10571 0.22449 0.78202 D20 2.70980 0.00033 0.11339 0.11218 0.22482 2.93462 D21 -1.56247 0.00032 0.12827 0.11900 0.24774 -1.31473 D22 -1.56250 0.00032 0.12830 0.11902 0.24779 -1.31470 D23 0.58977 0.00031 0.12229 0.12548 0.24812 0.83789 D24 2.60069 0.00030 0.13717 0.13230 0.27104 2.87173 D25 2.70977 0.00033 0.11343 0.11220 0.22489 2.93465 D26 -1.42115 0.00032 0.10742 0.11866 0.22521 -1.19594 D27 0.58977 0.00031 0.12230 0.12548 0.24814 0.83790 D28 -0.40029 -0.00023 -0.08482 -0.07614 -0.15953 -0.55982 D29 2.80848 -0.00022 -0.05306 -0.07645 -0.12843 2.68005 D30 -2.54942 -0.00004 -0.07430 -0.07784 -0.15057 -2.69999 D31 0.65935 -0.00003 -0.04254 -0.07814 -0.11947 0.53988 D32 1.73828 -0.00044 -0.09040 -0.09361 -0.18415 1.55413 D33 -1.33615 -0.00043 -0.05864 -0.09392 -0.15304 -1.48919 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.360671 0.001800 NO RMS Displacement 0.107721 0.001200 NO Predicted change in Energy=-5.544637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181234 0.086036 -0.075401 2 6 0 0.181272 -1.351679 0.215305 3 6 0 -0.966903 -2.051605 0.212634 4 6 0 -2.270101 -1.370976 -0.147113 5 6 0 -2.270130 0.105231 0.287144 6 6 0 -0.966967 0.785921 -0.072616 7 1 0 1.128105 0.584530 -0.265799 8 1 0 1.128172 -1.850134 0.405661 9 1 0 -0.956463 -3.125685 0.377235 10 1 0 -2.408797 -1.442933 -1.233301 11 1 0 -3.119754 0.622850 -0.163842 12 1 0 -0.956574 1.860014 -0.237134 13 1 0 -3.119713 -1.888641 0.303845 14 1 0 -2.408842 0.177190 1.373325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466811 0.000000 3 C 2.443500 1.344697 0.000000 4 C 2.852555 2.478093 1.513604 0.000000 5 C 2.478103 2.852564 2.521089 1.538755 0.000000 6 C 1.344698 2.443499 2.851827 2.521094 1.513605 7 H 1.086882 2.208361 3.401054 3.922486 3.476130 8 H 2.208363 1.086882 2.113573 3.476119 3.922494 9 H 3.437207 2.113708 1.086670 2.253794 3.488934 10 H 3.222847 2.969048 2.130790 1.097368 2.174349 11 H 3.345522 3.865138 3.453869 2.167380 1.092327 12 H 2.113708 3.437203 3.937405 3.488947 2.253788 13 H 3.865156 3.345545 2.160895 1.092329 2.167394 14 H 2.969109 3.222909 2.897226 2.174351 1.097365 6 7 8 9 10 6 C 0.000000 7 H 2.113576 0.000000 8 H 3.401050 2.525559 0.000000 9 H 3.937403 4.304023 2.444083 0.000000 10 H 2.897215 4.190029 3.919459 2.744951 0.000000 11 H 2.160881 4.249256 4.948218 4.361664 2.432419 12 H 1.086669 2.444089 4.304016 5.023410 3.743095 13 H 3.453885 4.948235 4.249279 2.493053 1.751249 14 H 2.130799 3.919521 4.190094 3.743072 3.069088 11 12 13 14 11 H 0.000000 12 H 2.493049 0.000000 13 H 2.554666 4.361679 0.000000 14 H 1.751255 2.744914 2.432444 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.258135 0.725220 -0.109441 2 6 0 1.258164 -0.725172 0.109419 3 6 0 0.109988 -1.424096 0.071923 4 6 0 -1.193200 -0.726419 -0.253567 5 6 0 -1.193238 0.726370 0.253554 6 6 0 0.109934 1.424103 -0.071886 7 1 0 2.205011 1.232562 -0.274796 8 1 0 2.205059 -1.232478 0.274777 9 1 0 0.120423 -2.505033 0.182915 10 1 0 -1.331872 -0.744279 -1.341991 11 1 0 -2.042851 1.265775 -0.171157 12 1 0 0.120332 2.505048 -0.182794 13 1 0 -2.042823 -1.265864 0.171075 14 1 0 -1.331974 0.744233 1.341966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0599245 5.0498825 2.6849026 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7560838148 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007116 0.000004 -0.000057 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430786663 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.001220608 0.000673780 0.000576156 2 6 -0.001220446 -0.000674216 -0.000574723 3 6 0.001320439 0.001044862 -0.002252277 4 6 0.002467625 0.000153628 0.005583409 5 6 0.002468546 -0.000154540 -0.005586375 6 6 0.001320701 -0.001046902 0.002251425 7 1 0.000352745 -0.000603053 -0.000359467 8 1 0.000353079 0.000603812 0.000359935 9 1 -0.000850774 -0.000254046 0.000607406 10 1 -0.000566135 0.000518009 -0.003077751 11 1 -0.001504692 0.001367879 -0.000687195 12 1 -0.000850741 0.000254498 -0.000609116 13 1 -0.001503142 -0.001366710 0.000688734 14 1 -0.000566595 -0.000517003 0.003079839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005586375 RMS 0.001744904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003085496 RMS 0.000768726 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.35D-04 DEPred=-5.54D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-01 DXNew= 1.3730D+00 2.7150D+00 Trust test= 7.84D-01 RLast= 9.05D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00215 0.01180 0.01446 0.01554 0.01949 Eigenvalues --- 0.02048 0.02333 0.03838 0.04231 0.05441 Eigenvalues --- 0.05923 0.09109 0.09193 0.09319 0.11920 Eigenvalues --- 0.15845 0.15914 0.15995 0.16103 0.20327 Eigenvalues --- 0.20641 0.22001 0.25500 0.27476 0.27603 Eigenvalues --- 0.27638 0.29992 0.30560 0.34176 0.34305 Eigenvalues --- 0.34316 0.34334 0.34615 0.39489 0.53819 Eigenvalues --- 0.56169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.65395887D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81668 -0.74667 0.92999 Iteration 1 RMS(Cart)= 0.04741724 RMS(Int)= 0.00160452 Iteration 2 RMS(Cart)= 0.00143269 RMS(Int)= 0.00110425 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00110425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77187 -0.00021 0.00222 -0.00185 -0.00057 2.77130 R2 2.54111 -0.00084 -0.00412 0.00063 -0.00402 2.53709 R3 2.05391 0.00009 -0.00011 0.00028 0.00017 2.05408 R4 2.54111 -0.00084 -0.00412 0.00063 -0.00402 2.53709 R5 2.05391 0.00009 -0.00011 0.00028 0.00017 2.05408 R6 2.86030 -0.00095 -0.00592 0.00240 -0.00315 2.85715 R7 2.05351 0.00034 0.00145 -0.00024 0.00121 2.05471 R8 2.90783 -0.00042 0.00473 0.00096 0.00676 2.91458 R9 2.07373 0.00308 0.00918 -0.00031 0.00887 2.08260 R10 2.06420 0.00210 0.00676 -0.00046 0.00631 2.07051 R11 2.86030 -0.00095 -0.00593 0.00240 -0.00315 2.85715 R12 2.06420 0.00210 0.00677 -0.00046 0.00631 2.07051 R13 2.07372 0.00309 0.00919 -0.00031 0.00888 2.08260 R14 2.05351 0.00034 0.00145 -0.00024 0.00121 2.05471 A1 2.10571 0.00014 0.00198 0.00046 0.00360 2.10931 A2 2.07630 -0.00074 -0.00575 -0.00084 -0.00714 2.06916 A3 2.10079 0.00060 0.00394 0.00037 0.00376 2.10455 A4 2.10571 0.00014 0.00198 0.00046 0.00360 2.10931 A5 2.07630 -0.00074 -0.00575 -0.00084 -0.00714 2.06915 A6 2.10078 0.00060 0.00395 0.00037 0.00376 2.10455 A7 2.09621 -0.00014 0.01063 -0.00034 0.01277 2.10898 A8 2.10131 0.00086 0.00675 -0.00151 0.00407 2.10537 A9 2.08144 -0.00068 -0.01606 0.00267 -0.01448 2.06696 A10 1.94372 0.00032 0.01594 0.00052 0.02101 1.96472 A11 1.89082 0.00004 0.00000 -0.00208 -0.00328 1.88754 A12 1.93740 -0.00006 -0.00670 0.00105 -0.00698 1.93042 A13 1.92010 -0.00083 -0.00222 -0.00499 -0.00785 1.91225 A14 1.91572 0.00042 0.00087 0.00343 0.00254 1.91825 A15 1.85381 0.00007 -0.00983 0.00196 -0.00722 1.84659 A16 1.94372 0.00032 0.01594 0.00051 0.02100 1.96472 A17 1.91570 0.00042 0.00089 0.00342 0.00255 1.91825 A18 1.92011 -0.00083 -0.00223 -0.00499 -0.00785 1.91225 A19 1.93738 -0.00006 -0.00668 0.00105 -0.00696 1.93042 A20 1.89083 0.00004 -0.00001 -0.00208 -0.00330 1.88754 A21 1.85383 0.00007 -0.00984 0.00196 -0.00723 1.84659 A22 2.09622 -0.00014 0.01062 -0.00034 0.01276 2.10898 A23 2.10131 0.00086 0.00674 -0.00152 0.00407 2.10537 A24 2.08143 -0.00068 -0.01605 0.00267 -0.01447 2.06696 D1 0.24505 -0.00017 -0.03536 0.00947 -0.02551 0.21954 D2 -2.92657 0.00010 -0.02433 0.00897 -0.01519 -2.94177 D3 -2.92663 0.00010 -0.02427 0.00897 -0.01514 -2.94176 D4 0.18494 0.00036 -0.01324 0.00847 -0.00482 0.18012 D5 0.04336 -0.00011 -0.00485 -0.00778 -0.01255 0.03080 D6 3.08555 0.00029 0.01878 0.00192 0.02007 3.10562 D7 -3.06773 -0.00036 -0.01610 -0.00725 -0.02295 -3.09068 D8 -0.02554 0.00004 0.00753 0.00245 0.00968 -0.01587 D9 0.04345 -0.00011 -0.00495 -0.00778 -0.01265 0.03079 D10 3.08564 0.00029 0.01868 0.00193 0.01998 3.10562 D11 -3.06770 -0.00036 -0.01614 -0.00725 -0.02299 -3.09069 D12 -0.02551 0.00004 0.00750 0.00246 0.00965 -0.01586 D13 -0.55990 0.00070 0.07738 0.00471 0.08144 -0.47847 D14 1.55402 -0.00011 0.08507 -0.00253 0.08265 1.63668 D15 -2.70011 -0.00003 0.06981 -0.00080 0.06822 -2.63189 D16 2.67997 0.00022 0.05369 -0.00465 0.04849 2.72846 D17 -1.48929 -0.00059 0.06139 -0.01190 0.04971 -1.43959 D18 0.53976 -0.00051 0.04613 -0.01017 0.03527 0.57503 D19 0.78202 -0.00076 -0.10878 -0.00292 -0.11149 0.67054 D20 2.93462 -0.00032 -0.10544 0.00119 -0.10389 2.83073 D21 -1.31473 -0.00047 -0.11807 0.00267 -0.11571 -1.43044 D22 -1.31470 -0.00047 -0.11809 0.00267 -0.11574 -1.43044 D23 0.83789 -0.00003 -0.11475 0.00677 -0.10814 0.72976 D24 2.87173 -0.00018 -0.12738 0.00826 -0.11996 2.75178 D25 2.93465 -0.00032 -0.10547 0.00119 -0.10392 2.83073 D26 -1.19594 0.00012 -0.10213 0.00529 -0.09632 -1.29226 D27 0.83790 -0.00003 -0.11476 0.00677 -0.10814 0.72976 D28 -0.55982 0.00070 0.07728 0.00471 0.08134 -0.47847 D29 2.68005 0.00021 0.05359 -0.00464 0.04841 2.72846 D30 -2.69999 -0.00003 0.06968 -0.00080 0.06809 -2.63190 D31 0.53988 -0.00051 0.04600 -0.01015 0.03515 0.57503 D32 1.55413 -0.00011 0.08495 -0.00253 0.08254 1.63667 D33 -1.48919 -0.00059 0.06127 -0.01188 0.04960 -1.43958 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.164356 0.001800 NO RMS Displacement 0.047274 0.001200 NO Predicted change in Energy=-1.414692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190798 0.090052 -0.052997 2 6 0 0.190832 -1.355689 0.192947 3 6 0 -0.954773 -2.055692 0.183965 4 6 0 -2.273197 -1.380498 -0.119067 5 6 0 -2.273223 0.114754 0.259092 6 6 0 -0.954839 0.790004 -0.043986 7 1 0 1.141675 0.587868 -0.224795 8 1 0 1.141737 -1.853463 0.364720 9 1 0 -0.947111 -3.132616 0.333681 10 1 0 -2.474335 -1.488483 -1.197227 11 1 0 -3.095767 0.628515 -0.250766 12 1 0 -0.947228 1.866929 -0.193699 13 1 0 -3.095701 -1.894294 0.390819 14 1 0 -2.474329 0.222732 1.337258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466511 0.000000 3 C 2.443911 1.342572 0.000000 4 C 2.870218 2.483829 1.511938 0.000000 5 C 2.483829 2.870218 2.540628 1.542331 0.000000 6 C 1.342571 2.443911 2.854812 2.540626 1.511937 7 H 1.086970 2.203639 3.398617 3.942968 3.481309 8 H 2.203639 1.086970 2.113983 3.481309 3.942967 9 H 3.439469 2.114756 1.087308 2.243525 3.508497 10 H 3.302116 3.008876 2.130372 1.102064 2.175242 11 H 3.336250 3.864671 3.460898 2.174879 1.095666 12 H 2.114756 3.439468 3.940767 3.508496 2.243523 13 H 3.864670 3.336248 2.156945 1.095666 2.174879 14 H 3.008872 3.302112 2.971590 2.175243 1.102064 6 7 8 9 10 6 C 0.000000 7 H 2.113983 0.000000 8 H 3.398616 2.511499 0.000000 9 H 3.940767 4.303130 2.449588 0.000000 10 H 2.971588 4.281634 3.955864 2.716480 0.000000 11 H 2.156945 4.237717 4.949291 4.370859 2.400759 12 H 1.087308 2.449588 4.303129 5.027284 3.820722 13 H 3.460896 4.949290 4.237715 2.480554 1.752902 14 H 2.130371 3.955858 4.281629 3.820723 3.058083 11 12 13 14 11 H 0.000000 12 H 2.480554 0.000000 13 H 2.603112 4.370857 0.000000 14 H 1.752903 2.716477 2.400760 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.263482 0.726993 -0.095679 2 6 0 1.263488 -0.726980 0.095680 3 6 0 0.117871 -1.426130 0.060343 4 6 0 -1.200537 -0.739986 -0.217082 5 6 0 -1.200544 0.739975 0.217083 6 6 0 0.117857 1.426130 -0.060347 7 1 0 2.214370 1.230905 -0.248606 8 1 0 2.214382 -1.230883 0.248610 9 1 0 0.125513 -2.507926 0.169422 10 1 0 -1.401661 -0.807314 -1.298544 11 1 0 -2.023071 1.272574 -0.273089 12 1 0 0.125488 2.507926 -0.169424 13 1 0 -2.023057 -1.272593 0.273094 14 1 0 -1.401663 0.807302 1.298547 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0478526 5.0299054 2.6563501 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3681601315 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.30D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003202 -0.000002 0.000008 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430872518 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000129723 0.000233776 0.000117846 2 6 -0.000129820 -0.000234117 -0.000118095 3 6 -0.000172405 0.000185528 0.000701631 4 6 0.000562393 0.000431835 -0.000777635 5 6 0.000562886 -0.000432173 0.000777312 6 6 -0.000172637 -0.000184796 -0.000700683 7 1 0.000036894 0.000008172 0.000028720 8 1 0.000036938 -0.000008242 -0.000028786 9 1 -0.000122793 0.000004590 0.000056022 10 1 -0.000071755 -0.000090966 -0.000357245 11 1 -0.000102762 -0.000154600 0.000171682 12 1 -0.000122737 -0.000004487 -0.000056285 13 1 -0.000102706 0.000154551 -0.000171734 14 1 -0.000071772 0.000090929 0.000357251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777635 RMS 0.000306617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507056 RMS 0.000164624 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -8.59D-05 DEPred=-1.41D-04 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.3092D+00 1.2081D+00 Trust test= 6.07D-01 RLast= 4.03D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00241 0.01172 0.01325 0.01552 0.01956 Eigenvalues --- 0.02040 0.02335 0.03722 0.04241 0.05411 Eigenvalues --- 0.05963 0.09250 0.09390 0.09545 0.12103 Eigenvalues --- 0.15503 0.15963 0.15983 0.15998 0.20722 Eigenvalues --- 0.20877 0.21999 0.25608 0.27254 0.27476 Eigenvalues --- 0.27603 0.30022 0.30798 0.31269 0.34305 Eigenvalues --- 0.34316 0.34335 0.34359 0.34943 0.53922 Eigenvalues --- 0.55645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.18070294D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70739 0.50558 -0.82955 0.61658 Iteration 1 RMS(Cart)= 0.01806447 RMS(Int)= 0.00055731 Iteration 2 RMS(Cart)= 0.00020163 RMS(Int)= 0.00053395 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00053395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77130 0.00014 0.00053 0.00011 0.00018 2.77148 R2 2.53709 -0.00014 0.00083 -0.00002 0.00055 2.53764 R3 2.05408 0.00003 -0.00012 0.00023 0.00011 2.05419 R4 2.53709 -0.00014 0.00083 -0.00002 0.00055 2.53764 R5 2.05408 0.00003 -0.00012 0.00023 0.00011 2.05419 R6 2.85715 -0.00026 -0.00095 0.00040 -0.00037 2.85678 R7 2.05471 0.00000 -0.00002 -0.00009 -0.00010 2.05461 R8 2.91458 -0.00038 -0.00443 0.00063 -0.00326 2.91132 R9 2.08260 0.00037 0.00107 0.00037 0.00143 2.08403 R10 2.07051 -0.00007 0.00047 -0.00065 -0.00018 2.07032 R11 2.85715 -0.00026 -0.00095 0.00040 -0.00037 2.85678 R12 2.07051 -0.00007 0.00047 -0.00065 -0.00018 2.07032 R13 2.08260 0.00037 0.00107 0.00036 0.00143 2.08403 R14 2.05471 0.00000 -0.00002 -0.00009 -0.00010 2.05461 A1 2.10931 -0.00009 -0.00163 -0.00015 -0.00125 2.10806 A2 2.06916 0.00003 0.00169 -0.00088 0.00057 2.06972 A3 2.10455 0.00006 -0.00007 0.00099 0.00068 2.10523 A4 2.10931 -0.00009 -0.00163 -0.00015 -0.00125 2.10806 A5 2.06915 0.00003 0.00169 -0.00088 0.00057 2.06972 A6 2.10455 0.00006 -0.00007 0.00099 0.00068 2.10523 A7 2.10898 -0.00002 -0.00543 -0.00019 -0.00439 2.10459 A8 2.10537 0.00012 0.00133 0.00052 0.00137 2.10674 A9 2.06696 -0.00011 0.00353 -0.00021 0.00289 2.06985 A10 1.96472 -0.00004 -0.00806 -0.00043 -0.00630 1.95843 A11 1.88754 0.00015 0.00175 0.00081 0.00188 1.88942 A12 1.93042 -0.00002 0.00393 -0.00080 0.00254 1.93296 A13 1.91225 0.00018 0.00023 0.00026 0.00015 1.91241 A14 1.91825 -0.00021 0.00081 0.00060 0.00058 1.91884 A15 1.84659 -0.00006 0.00174 -0.00042 0.00163 1.84823 A16 1.96472 -0.00004 -0.00806 -0.00043 -0.00630 1.95842 A17 1.91825 -0.00021 0.00081 0.00060 0.00058 1.91883 A18 1.91225 0.00018 0.00024 0.00026 0.00016 1.91241 A19 1.93042 -0.00002 0.00392 -0.00080 0.00254 1.93296 A20 1.88754 0.00015 0.00175 0.00081 0.00188 1.88942 A21 1.84659 -0.00006 0.00174 -0.00042 0.00163 1.84823 A22 2.10898 -0.00002 -0.00542 -0.00019 -0.00439 2.10460 A23 2.10537 0.00012 0.00133 0.00052 0.00137 2.10674 A24 2.06696 -0.00011 0.00353 -0.00020 0.00289 2.06985 D1 0.21954 0.00008 0.00658 0.00525 0.01201 0.23154 D2 -2.94177 0.00004 0.00821 0.00326 0.01154 -2.93023 D3 -2.94176 0.00004 0.00820 0.00326 0.01154 -2.93023 D4 0.18012 0.00001 0.00983 0.00127 0.01107 0.19119 D5 0.03080 0.00007 0.00492 -0.00327 0.00171 0.03251 D6 3.10562 -0.00004 0.00097 -0.00101 -0.00041 3.10521 D7 -3.09068 0.00011 0.00318 -0.00122 0.00219 -3.08849 D8 -0.01587 0.00000 -0.00077 0.00104 0.00008 -0.01579 D9 0.03079 0.00007 0.00494 -0.00328 0.00171 0.03251 D10 3.10562 -0.00004 0.00098 -0.00102 -0.00040 3.10522 D11 -3.09069 0.00011 0.00319 -0.00122 0.00219 -3.08849 D12 -0.01586 0.00000 -0.00077 0.00103 0.00008 -0.01579 D13 -0.47847 -0.00036 -0.02594 -0.00016 -0.02644 -0.50490 D14 1.63668 -0.00005 -0.02945 0.00044 -0.02895 1.60772 D15 -2.63189 -0.00005 -0.02411 -0.00004 -0.02453 -2.65642 D16 2.72846 -0.00027 -0.02160 -0.00240 -0.02431 2.70414 D17 -1.43959 0.00004 -0.02511 -0.00180 -0.02683 -1.46642 D18 0.57503 0.00005 -0.01977 -0.00227 -0.02240 0.55262 D19 0.67054 0.00051 0.03560 0.00190 0.03766 0.70819 D20 2.83073 0.00030 0.03570 0.00100 0.03690 2.86762 D21 -1.43044 0.00021 0.03845 0.00098 0.03929 -1.39115 D22 -1.43044 0.00021 0.03846 0.00098 0.03929 -1.39115 D23 0.72976 0.00001 0.03856 0.00009 0.03853 0.76828 D24 2.75178 -0.00008 0.04131 0.00006 0.04092 2.79270 D25 2.83073 0.00030 0.03571 0.00100 0.03690 2.86763 D26 -1.29226 0.00010 0.03581 0.00010 0.03614 -1.25613 D27 0.72976 0.00001 0.03856 0.00008 0.03853 0.76828 D28 -0.47847 -0.00036 -0.02593 -0.00017 -0.02643 -0.50490 D29 2.72846 -0.00027 -0.02159 -0.00241 -0.02431 2.70415 D30 -2.63190 -0.00005 -0.02409 -0.00005 -0.02452 -2.65642 D31 0.57503 0.00005 -0.01975 -0.00229 -0.02240 0.55263 D32 1.63667 -0.00005 -0.02942 0.00043 -0.02894 1.60773 D33 -1.43958 0.00004 -0.02509 -0.00181 -0.02682 -1.46640 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.060643 0.001800 NO RMS Displacement 0.018118 0.001200 NO Predicted change in Energy=-6.605233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187663 0.088767 -0.060588 2 6 0 0.187698 -1.354405 0.200536 3 6 0 -0.958234 -2.054436 0.191782 4 6 0 -2.271005 -1.376967 -0.129201 5 6 0 -2.271032 0.111224 0.269227 6 6 0 -0.958300 0.788747 -0.051798 7 1 0 1.137807 0.584381 -0.242859 8 1 0 1.137870 -1.849977 0.382778 9 1 0 -0.953172 -3.129784 0.352164 10 1 0 -2.451371 -1.469202 -1.213259 11 1 0 -3.104397 0.628641 -0.218679 12 1 0 -0.953289 1.864097 -0.212175 13 1 0 -3.104333 -1.894422 0.358728 14 1 0 -2.451369 0.203455 1.353289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466606 0.000000 3 C 2.443377 1.342863 0.000000 4 C 2.863238 2.480818 1.511741 0.000000 5 C 2.480819 2.863240 2.533676 1.540603 0.000000 6 C 1.342862 2.443376 2.853598 2.533674 1.511741 7 H 1.087028 2.204132 3.397890 3.934439 3.479410 8 H 2.204131 1.087028 2.114695 3.479410 3.934439 9 H 3.439613 2.115784 1.087254 2.245165 3.499680 10 H 3.274205 2.996110 2.132157 1.102823 2.174403 11 H 3.339777 3.866019 3.460259 2.173709 1.095568 12 H 2.115784 3.439613 3.939302 3.499679 2.245163 13 H 3.866019 3.339777 2.158522 1.095568 2.173710 14 H 2.996113 3.274209 2.945611 2.174407 1.102823 6 7 8 9 10 6 C 0.000000 7 H 2.114695 0.000000 8 H 3.397889 2.513467 0.000000 9 H 3.939302 4.303634 2.451795 0.000000 10 H 2.945605 4.247479 3.946514 2.729960 0.000000 11 H 2.158521 4.242504 4.949962 4.367996 2.411758 12 H 1.087254 2.451795 4.303633 5.025666 3.789102 13 H 3.460258 4.949962 4.242504 2.480657 1.754512 14 H 2.132157 3.946515 4.247483 3.789107 3.063487 11 12 13 14 11 H 0.000000 12 H 2.480657 0.000000 13 H 2.588290 4.367995 0.000000 14 H 1.754512 2.729954 2.411763 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.261337 0.726405 -0.100528 2 6 0 1.261366 -0.726355 0.100528 3 6 0 0.115432 -1.425417 0.062737 4 6 0 -1.197333 -0.735218 -0.229897 5 6 0 -1.197363 0.735171 0.229898 6 6 0 0.115375 1.425421 -0.062738 7 1 0 2.211485 1.229148 -0.262077 8 1 0 2.211534 -1.229059 0.262078 9 1 0 0.120491 -2.506491 0.178391 10 1 0 -1.377682 -0.782422 -1.316849 11 1 0 -2.030719 1.272377 -0.236146 12 1 0 0.120390 2.506495 -0.178386 13 1 0 -2.030669 -1.272459 0.236143 14 1 0 -1.377716 0.782372 1.316849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0527565 5.0389227 2.6671318 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5185876648 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.33D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001216 0.000000 -0.000008 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430944920 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 -0.000040824 0.000226624 0.000040132 2 6 -0.000040794 -0.000226846 -0.000040285 3 6 -0.000024956 0.000086392 0.000322055 4 6 0.000176573 0.000223563 -0.000466480 5 6 0.000176749 -0.000223683 0.000466390 6 6 -0.000025135 -0.000085663 -0.000321589 7 1 0.000015642 -0.000024264 0.000001271 8 1 0.000015614 0.000024201 -0.000001233 9 1 -0.000064337 0.000008387 0.000017327 10 1 -0.000015380 -0.000002963 0.000040402 11 1 -0.000046760 -0.000067945 0.000111419 12 1 -0.000064262 -0.000008452 -0.000017543 13 1 -0.000046794 0.000067928 -0.000111419 14 1 -0.000015336 0.000002721 -0.000040446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466480 RMS 0.000152987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226400 RMS 0.000071149 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.24D-05 DEPred=-6.61D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.3092D+00 4.4306D-01 Trust test= 1.10D+00 RLast= 1.48D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.01174 0.01314 0.01554 0.01956 Eigenvalues --- 0.02039 0.02335 0.03754 0.04205 0.05423 Eigenvalues --- 0.05881 0.09177 0.09329 0.09478 0.12052 Eigenvalues --- 0.15156 0.15960 0.15978 0.15998 0.20595 Eigenvalues --- 0.20779 0.21999 0.25502 0.27476 0.27542 Eigenvalues --- 0.27603 0.30010 0.30596 0.31275 0.34305 Eigenvalues --- 0.34316 0.34332 0.34349 0.34997 0.53887 Eigenvalues --- 0.55505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.62437967D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40055 -0.44242 0.11117 -0.18026 0.11096 Iteration 1 RMS(Cart)= 0.01364960 RMS(Int)= 0.00009387 Iteration 2 RMS(Cart)= 0.00011393 RMS(Int)= 0.00002399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77148 0.00014 0.00006 0.00039 0.00043 2.77192 R2 2.53764 -0.00006 0.00055 -0.00006 0.00047 2.53811 R3 2.05419 0.00000 0.00002 0.00001 0.00003 2.05422 R4 2.53764 -0.00006 0.00055 -0.00006 0.00047 2.53812 R5 2.05419 0.00000 0.00002 0.00001 0.00003 2.05422 R6 2.85678 -0.00005 -0.00016 0.00020 0.00004 2.85682 R7 2.05461 -0.00001 -0.00009 -0.00002 -0.00011 2.05451 R8 2.91132 -0.00023 -0.00255 -0.00026 -0.00279 2.90853 R9 2.08403 -0.00004 0.00064 -0.00065 -0.00001 2.08402 R10 2.07032 -0.00005 -0.00012 -0.00003 -0.00015 2.07017 R11 2.85678 -0.00005 -0.00016 0.00020 0.00004 2.85682 R12 2.07032 -0.00005 -0.00012 -0.00003 -0.00015 2.07017 R13 2.08403 -0.00004 0.00064 -0.00065 -0.00001 2.08402 R14 2.05461 -0.00001 -0.00009 -0.00002 -0.00011 2.05451 A1 2.10806 -0.00006 -0.00093 -0.00018 -0.00110 2.10696 A2 2.06972 0.00000 0.00077 -0.00042 0.00034 2.07006 A3 2.10523 0.00006 0.00015 0.00061 0.00076 2.10598 A4 2.10806 -0.00006 -0.00093 -0.00018 -0.00110 2.10696 A5 2.06972 0.00000 0.00077 -0.00042 0.00034 2.07006 A6 2.10523 0.00006 0.00015 0.00061 0.00076 2.10598 A7 2.10459 0.00001 -0.00341 0.00008 -0.00326 2.10133 A8 2.10674 0.00006 0.00065 0.00038 0.00103 2.10777 A9 2.06985 -0.00007 0.00256 -0.00042 0.00215 2.07200 A10 1.95843 -0.00002 -0.00490 -0.00013 -0.00495 1.95348 A11 1.88942 0.00008 0.00110 0.00051 0.00157 1.89099 A12 1.93296 0.00000 0.00223 -0.00003 0.00219 1.93515 A13 1.91241 0.00006 -0.00004 -0.00021 -0.00026 1.91215 A14 1.91884 -0.00009 0.00050 0.00032 0.00080 1.91963 A15 1.84823 -0.00004 0.00146 -0.00049 0.00098 1.84920 A16 1.95842 -0.00002 -0.00490 -0.00013 -0.00495 1.95348 A17 1.91883 -0.00009 0.00050 0.00033 0.00080 1.91963 A18 1.91241 0.00006 -0.00003 -0.00022 -0.00026 1.91215 A19 1.93296 0.00000 0.00223 -0.00003 0.00219 1.93515 A20 1.88942 0.00008 0.00111 0.00051 0.00157 1.89099 A21 1.84823 -0.00004 0.00146 -0.00049 0.00098 1.84920 A22 2.10460 0.00001 -0.00340 0.00008 -0.00326 2.10133 A23 2.10674 0.00006 0.00065 0.00038 0.00103 2.10777 A24 2.06985 -0.00006 0.00256 -0.00042 0.00215 2.07199 D1 0.23154 0.00004 0.00781 0.00126 0.00905 0.24060 D2 -2.93023 0.00002 0.00778 0.00133 0.00910 -2.92113 D3 -2.93023 0.00002 0.00777 0.00133 0.00910 -2.92113 D4 0.19119 0.00001 0.00774 0.00141 0.00915 0.20033 D5 0.03251 0.00002 0.00185 -0.00078 0.00108 0.03359 D6 3.10521 -0.00003 -0.00029 0.00003 -0.00030 3.10491 D7 -3.08849 0.00004 0.00186 -0.00084 0.00104 -3.08745 D8 -0.01579 -0.00001 -0.00028 -0.00004 -0.00034 -0.01614 D9 0.03251 0.00002 0.00186 -0.00078 0.00109 0.03359 D10 3.10522 -0.00003 -0.00028 0.00002 -0.00030 3.10491 D11 -3.08849 0.00004 0.00187 -0.00085 0.00104 -3.08745 D12 -0.01579 -0.00001 -0.00027 -0.00004 -0.00035 -0.01613 D13 -0.50490 -0.00016 -0.01933 -0.00014 -0.01946 -0.52437 D14 1.60772 -0.00004 -0.02171 -0.00014 -0.02184 1.58588 D15 -2.65642 -0.00003 -0.01810 -0.00044 -0.01854 -2.67497 D16 2.70414 -0.00012 -0.01709 -0.00095 -0.01807 2.68608 D17 -1.46642 0.00001 -0.01947 -0.00095 -0.02045 -1.48686 D18 0.55262 0.00001 -0.01586 -0.00126 -0.01715 0.53547 D19 0.70819 0.00022 0.02724 0.00054 0.02780 0.73599 D20 2.86762 0.00014 0.02705 0.00065 0.02771 2.89533 D21 -1.39115 0.00008 0.02908 0.00012 0.02920 -1.36195 D22 -1.39115 0.00008 0.02909 0.00012 0.02920 -1.36195 D23 0.76828 0.00000 0.02889 0.00023 0.02911 0.79739 D24 2.79270 -0.00005 0.03093 -0.00030 0.03060 2.82329 D25 2.86763 0.00014 0.02705 0.00065 0.02771 2.89534 D26 -1.25613 0.00006 0.02685 0.00076 0.02762 -1.22850 D27 0.76828 0.00000 0.02889 0.00023 0.02911 0.79739 D28 -0.50490 -0.00016 -0.01932 -0.00014 -0.01946 -0.52436 D29 2.70415 -0.00012 -0.01708 -0.00096 -0.01807 2.68608 D30 -2.65642 -0.00003 -0.01808 -0.00045 -0.01854 -2.67496 D31 0.55263 0.00001 -0.01585 -0.00127 -0.01715 0.53548 D32 1.60773 -0.00004 -0.02170 -0.00015 -0.02184 1.58589 D33 -1.46640 0.00001 -0.01946 -0.00097 -0.02045 -1.48685 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.046245 0.001800 NO RMS Displacement 0.013678 0.001200 NO Predicted change in Energy=-1.941015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185387 0.087828 -0.066296 2 6 0 0.185422 -1.353466 0.206242 3 6 0 -0.960858 -2.053408 0.197589 4 6 0 -2.269398 -1.374150 -0.136714 5 6 0 -2.269424 0.108406 0.276740 6 6 0 -0.960923 0.787720 -0.057603 7 1 0 1.134942 0.581513 -0.256785 8 1 0 1.135005 -1.847109 0.396702 9 1 0 -0.957916 -3.127490 0.365930 10 1 0 -2.434101 -1.454135 -1.224225 11 1 0 -3.110763 0.628458 -0.194209 12 1 0 -0.958033 1.861804 -0.225938 13 1 0 -3.110701 -1.894239 0.334256 14 1 0 -2.434101 0.188388 1.364255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466835 0.000000 3 C 2.443031 1.343113 0.000000 4 C 2.858024 2.478748 1.511763 0.000000 5 C 2.478748 2.858026 2.528250 1.539128 0.000000 6 C 1.343113 2.443031 2.852566 2.528249 1.511763 7 H 1.087045 2.204569 3.397298 3.927921 3.478245 8 H 2.204568 1.087045 2.115383 3.478244 3.927922 9 H 3.439801 2.116574 1.087198 2.246517 3.492711 10 H 3.252717 2.986348 2.133338 1.102817 2.172912 11 H 3.342640 3.866939 3.459480 2.172933 1.095489 12 H 2.116574 3.439800 3.938053 3.492711 2.246517 13 H 3.866939 3.342641 2.160055 1.095489 2.172934 14 H 2.986353 3.252724 2.925270 2.172915 1.102817 6 7 8 9 10 6 C 0.000000 7 H 2.115383 0.000000 8 H 3.397298 2.515005 0.000000 9 H 3.938053 4.304013 2.453699 0.000000 10 H 2.925265 4.221122 3.939588 2.740043 0.000000 11 H 2.160054 4.246425 4.950167 4.365278 2.419917 12 H 1.087198 2.453699 4.304012 5.024277 3.764413 13 H 3.459480 4.950167 4.246426 2.481208 1.755091 14 H 2.133339 3.939592 4.221129 3.764416 3.065634 11 12 13 14 11 H 0.000000 12 H 2.481208 0.000000 13 H 2.577455 4.365278 0.000000 14 H 1.755090 2.740039 2.419921 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.259811 0.726013 -0.104102 2 6 0 1.259836 -0.725970 0.104100 3 6 0 0.113553 -1.424830 0.064325 4 6 0 -1.194979 -0.731376 -0.239474 5 6 0 -1.195005 0.731335 0.239473 6 6 0 0.113504 1.424833 -0.064324 7 1 0 2.209371 1.227673 -0.272443 8 1 0 2.209414 -1.227597 0.272443 9 1 0 0.116487 -2.505334 0.184756 10 1 0 -1.359666 -0.762940 -1.329467 11 1 0 -2.036334 1.271812 -0.207906 12 1 0 0.116402 2.505338 -0.184748 13 1 0 -2.036291 -1.271882 0.207900 14 1 0 -1.359698 0.762898 1.329466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569675 5.0451296 2.6753610 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6339881394 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000970 0.000000 0.000001 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.430962440 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 -0.000043644 0.000124648 -0.000008503 2 6 -0.000043562 -0.000124698 0.000008531 3 6 0.000071170 0.000032246 0.000009794 4 6 -0.000020748 0.000005632 -0.000023912 5 6 -0.000020744 -0.000005618 0.000023792 6 6 0.000071124 -0.000031958 -0.000009668 7 1 0.000005523 -0.000021804 -0.000002770 8 1 0.000005494 0.000021780 0.000002790 9 1 -0.000022519 0.000001034 -0.000002974 10 1 -0.000009865 -0.000007030 0.000000605 11 1 0.000020044 0.000008142 0.000010986 12 1 -0.000022485 -0.000001099 0.000002839 13 1 0.000020016 -0.000008128 -0.000010941 14 1 -0.000009806 0.000006854 -0.000000568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124698 RMS 0.000035521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072358 RMS 0.000015421 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.75D-05 DEPred=-1.94D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.3092D+00 3.3313D-01 Trust test= 9.03D-01 RLast= 1.11D-01 DXMaxT set to 1.37D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.01175 0.01282 0.01555 0.01956 Eigenvalues --- 0.02038 0.02336 0.03778 0.04229 0.05434 Eigenvalues --- 0.05882 0.09084 0.09282 0.09410 0.12013 Eigenvalues --- 0.14449 0.15958 0.15979 0.15998 0.20498 Eigenvalues --- 0.20747 0.21999 0.25490 0.27476 0.27603 Eigenvalues --- 0.27674 0.30001 0.30324 0.31351 0.34305 Eigenvalues --- 0.34313 0.34316 0.34344 0.35238 0.53859 Eigenvalues --- 0.55297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.51473440D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13007 -0.16292 0.02366 -0.00941 0.01860 Iteration 1 RMS(Cart)= 0.00037263 RMS(Int)= 0.00001912 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77192 0.00007 0.00012 0.00013 0.00023 2.77215 R2 2.53811 -0.00005 -0.00005 -0.00006 -0.00012 2.53799 R3 2.05422 0.00000 0.00000 -0.00001 -0.00002 2.05420 R4 2.53812 -0.00005 -0.00005 -0.00006 -0.00012 2.53799 R5 2.05422 0.00000 0.00000 -0.00001 -0.00002 2.05420 R6 2.85682 0.00001 -0.00007 0.00010 0.00003 2.85685 R7 2.05451 0.00000 0.00001 -0.00001 0.00000 2.05451 R8 2.90853 0.00001 -0.00001 0.00012 0.00013 2.90866 R9 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 R10 2.07017 -0.00002 0.00005 -0.00009 -0.00004 2.07014 R11 2.85682 0.00001 -0.00007 0.00010 0.00003 2.85685 R12 2.07017 -0.00002 0.00005 -0.00009 -0.00004 2.07014 R13 2.08402 0.00000 0.00000 0.00000 0.00000 2.08403 R14 2.05451 0.00000 0.00001 -0.00001 0.00000 2.05451 A1 2.10696 0.00000 -0.00003 0.00000 -0.00001 2.10695 A2 2.07006 -0.00002 -0.00010 -0.00007 -0.00018 2.06989 A3 2.10598 0.00002 0.00013 0.00007 0.00019 2.10617 A4 2.10696 0.00000 -0.00003 0.00000 -0.00001 2.10695 A5 2.07006 -0.00002 -0.00010 -0.00007 -0.00018 2.06989 A6 2.10598 0.00002 0.00013 0.00007 0.00019 2.10617 A7 2.10133 0.00001 0.00009 0.00001 0.00014 2.10147 A8 2.10777 0.00002 0.00016 0.00002 0.00015 2.10793 A9 2.07200 -0.00003 -0.00024 -0.00002 -0.00028 2.07172 A10 1.95348 -0.00001 0.00006 -0.00004 0.00010 1.95358 A11 1.89099 0.00000 0.00013 -0.00004 0.00007 1.89106 A12 1.93515 -0.00001 -0.00009 -0.00014 -0.00025 1.93490 A13 1.91215 0.00001 0.00007 0.00006 0.00011 1.91226 A14 1.91963 0.00001 0.00001 0.00012 0.00009 1.91972 A15 1.84920 -0.00001 -0.00020 0.00006 -0.00013 1.84907 A16 1.95348 -0.00001 0.00006 -0.00004 0.00010 1.95358 A17 1.91963 0.00001 0.00001 0.00012 0.00009 1.91972 A18 1.91215 0.00001 0.00007 0.00005 0.00011 1.91226 A19 1.93515 -0.00001 -0.00009 -0.00014 -0.00025 1.93490 A20 1.89099 0.00000 0.00013 -0.00004 0.00007 1.89106 A21 1.84920 -0.00001 -0.00020 0.00006 -0.00013 1.84907 A22 2.10133 0.00001 0.00009 0.00001 0.00014 2.10147 A23 2.10777 0.00002 0.00016 0.00002 0.00015 2.10793 A24 2.07199 -0.00003 -0.00024 -0.00002 -0.00027 2.07172 D1 0.24060 0.00001 -0.00024 0.00013 -0.00010 0.24050 D2 -2.92113 0.00001 -0.00016 0.00023 0.00008 -2.92105 D3 -2.92113 0.00001 -0.00016 0.00023 0.00008 -2.92105 D4 0.20033 0.00001 -0.00009 0.00034 0.00025 0.20059 D5 0.03359 0.00000 -0.00005 -0.00006 -0.00011 0.03348 D6 3.10491 0.00000 0.00010 0.00007 0.00016 3.10507 D7 -3.08745 0.00000 -0.00012 -0.00016 -0.00028 -3.08774 D8 -0.01614 0.00000 0.00003 -0.00004 -0.00001 -0.01615 D9 0.03359 0.00000 -0.00005 -0.00006 -0.00011 0.03348 D10 3.10491 0.00000 0.00010 0.00006 0.00016 3.10507 D11 -3.08745 0.00000 -0.00012 -0.00016 -0.00028 -3.08774 D12 -0.01613 0.00000 0.00003 -0.00004 -0.00002 -0.01615 D13 -0.52437 -0.00001 0.00056 -0.00004 0.00050 -0.52387 D14 1.58588 0.00000 0.00078 -0.00003 0.00075 1.58663 D15 -2.67497 -0.00001 0.00057 -0.00006 0.00049 -2.67447 D16 2.68608 -0.00001 0.00040 -0.00017 0.00022 2.68630 D17 -1.48686 0.00000 0.00062 -0.00015 0.00047 -1.48639 D18 0.53547 -0.00001 0.00041 -0.00018 0.00021 0.53569 D19 0.73599 0.00001 -0.00077 0.00009 -0.00069 0.73530 D20 2.89533 0.00000 -0.00084 -0.00004 -0.00087 2.89446 D21 -1.36195 0.00000 -0.00104 0.00013 -0.00091 -1.36286 D22 -1.36195 0.00000 -0.00104 0.00013 -0.00091 -1.36286 D23 0.79739 -0.00001 -0.00110 0.00000 -0.00110 0.79630 D24 2.82329 0.00000 -0.00130 0.00018 -0.00114 2.82215 D25 2.89534 0.00000 -0.00084 -0.00004 -0.00087 2.89446 D26 -1.22850 -0.00001 -0.00090 -0.00017 -0.00106 -1.22956 D27 0.79739 -0.00001 -0.00110 0.00000 -0.00110 0.79630 D28 -0.52436 -0.00001 0.00056 -0.00005 0.00050 -0.52386 D29 2.68608 -0.00001 0.00039 -0.00017 0.00022 2.68630 D30 -2.67496 -0.00001 0.00057 -0.00006 0.00049 -2.67447 D31 0.53548 -0.00001 0.00040 -0.00019 0.00021 0.53569 D32 1.58589 0.00000 0.00078 -0.00003 0.00074 1.58663 D33 -1.48685 0.00000 0.00061 -0.00016 0.00046 -1.48639 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.994023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4668 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5391 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1028 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7199 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.606 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7199 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.6059 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3974 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7665 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.7166 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9262 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3457 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8761 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.558 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9868 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9515 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9261 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9867 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5582 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8761 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.3457 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9515 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.3974 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7665 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7165 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7852 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3682 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4783 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9246 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.898 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9248 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.8984 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.898 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9244 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.044 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8643 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2644 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.9008 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.1908 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.6804 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1691 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8904 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0342 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.034 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.6873 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.7627 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8906 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.3881 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.6873 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0437 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.9012 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.264 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.681 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8648 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.1902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185387 0.087828 -0.066296 2 6 0 0.185422 -1.353466 0.206242 3 6 0 -0.960858 -2.053408 0.197589 4 6 0 -2.269398 -1.374150 -0.136714 5 6 0 -2.269424 0.108406 0.276740 6 6 0 -0.960923 0.787720 -0.057603 7 1 0 1.134942 0.581513 -0.256785 8 1 0 1.135005 -1.847109 0.396702 9 1 0 -0.957916 -3.127490 0.365930 10 1 0 -2.434101 -1.454135 -1.224225 11 1 0 -3.110763 0.628458 -0.194209 12 1 0 -0.958033 1.861804 -0.225938 13 1 0 -3.110701 -1.894239 0.334256 14 1 0 -2.434101 0.188388 1.364255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466835 0.000000 3 C 2.443031 1.343113 0.000000 4 C 2.858024 2.478748 1.511763 0.000000 5 C 2.478748 2.858026 2.528250 1.539128 0.000000 6 C 1.343113 2.443031 2.852566 2.528249 1.511763 7 H 1.087045 2.204569 3.397298 3.927921 3.478245 8 H 2.204568 1.087045 2.115383 3.478244 3.927922 9 H 3.439801 2.116574 1.087198 2.246517 3.492711 10 H 3.252717 2.986348 2.133338 1.102817 2.172912 11 H 3.342640 3.866939 3.459480 2.172933 1.095489 12 H 2.116574 3.439800 3.938053 3.492711 2.246517 13 H 3.866939 3.342641 2.160055 1.095489 2.172934 14 H 2.986353 3.252724 2.925270 2.172915 1.102817 6 7 8 9 10 6 C 0.000000 7 H 2.115383 0.000000 8 H 3.397298 2.515005 0.000000 9 H 3.938053 4.304013 2.453699 0.000000 10 H 2.925265 4.221122 3.939588 2.740043 0.000000 11 H 2.160054 4.246425 4.950167 4.365278 2.419917 12 H 1.087198 2.453699 4.304012 5.024277 3.764413 13 H 3.459480 4.950167 4.246426 2.481208 1.755091 14 H 2.133339 3.939592 4.221129 3.764416 3.065634 11 12 13 14 11 H 0.000000 12 H 2.481208 0.000000 13 H 2.577455 4.365278 0.000000 14 H 1.755090 2.740039 2.419921 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.259811 0.726013 -0.104102 2 6 0 1.259836 -0.725970 0.104100 3 6 0 0.113553 -1.424830 0.064325 4 6 0 -1.194979 -0.731376 -0.239474 5 6 0 -1.195005 0.731335 0.239473 6 6 0 0.113504 1.424833 -0.064324 7 1 0 2.209371 1.227673 -0.272443 8 1 0 2.209414 -1.227597 0.272443 9 1 0 0.116487 -2.505334 0.184756 10 1 0 -1.359666 -0.762940 -1.329467 11 1 0 -2.036334 1.271812 -0.207906 12 1 0 0.116402 2.505338 -0.184748 13 1 0 -2.036291 -1.271882 0.207900 14 1 0 -1.359698 0.762898 1.329466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569675 5.0451296 2.6753610 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18153 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73503 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58214 -0.49985 -0.48211 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40890 -0.38551 -0.36432 -0.32781 -0.31278 Alpha occ. eigenvalues -- -0.29980 -0.20595 Alpha virt. eigenvalues -- -0.01789 0.08651 0.09781 0.14000 0.14110 Alpha virt. eigenvalues -- 0.15357 0.16852 0.17365 0.19481 0.21188 Alpha virt. eigenvalues -- 0.23339 0.25565 0.26914 0.34022 0.40652 Alpha virt. eigenvalues -- 0.47908 0.48110 0.52933 0.55092 0.57774 Alpha virt. eigenvalues -- 0.58459 0.59689 0.60723 0.63622 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81954 0.83001 0.83471 0.84810 0.85551 Alpha virt. eigenvalues -- 0.89220 0.89379 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05043 1.05048 1.06347 1.16381 1.24383 Alpha virt. eigenvalues -- 1.31169 1.33495 1.37058 1.40898 1.43130 Alpha virt. eigenvalues -- 1.48118 1.52336 1.65261 1.69656 1.77013 Alpha virt. eigenvalues -- 1.80184 1.83324 1.86676 1.87801 1.88013 Alpha virt. eigenvalues -- 1.90218 1.95494 1.99590 2.02493 2.03018 Alpha virt. eigenvalues -- 2.09183 2.12287 2.17128 2.18194 2.24935 Alpha virt. eigenvalues -- 2.32220 2.33295 2.34755 2.37979 2.39129 Alpha virt. eigenvalues -- 2.44513 2.45563 2.46526 2.47869 2.49261 Alpha virt. eigenvalues -- 2.53064 2.56233 2.59532 2.63497 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70328 2.81989 2.83179 2.88516 Alpha virt. eigenvalues -- 2.89210 3.01492 3.02779 3.25000 3.26116 Alpha virt. eigenvalues -- 3.27037 3.27709 3.31625 3.43009 3.48092 Alpha virt. eigenvalues -- 3.52683 3.76955 4.15469 4.22621 4.31365 Alpha virt. eigenvalues -- 4.51367 4.52839 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783960 0.436947 -0.037089 -0.026224 -0.040204 0.657433 2 C 0.436947 4.783960 0.657432 -0.040204 -0.026224 -0.037089 3 C -0.037089 0.657432 4.900263 0.372395 -0.028928 -0.040292 4 C -0.026224 -0.040204 0.372395 4.928635 0.373200 -0.028928 5 C -0.040204 -0.026224 -0.028928 0.373200 4.928635 0.372395 6 C 0.657433 -0.037089 -0.040292 -0.028928 0.372395 4.900264 7 H 0.371802 -0.046371 0.005887 -0.000062 0.006357 -0.048316 8 H -0.046371 0.371802 -0.048316 0.006357 -0.000062 0.005887 9 H 0.005023 -0.033907 0.370955 -0.050073 0.003736 0.000341 10 H 0.003680 -0.007258 -0.042296 0.369895 -0.036835 0.001483 11 H 0.003417 0.000812 0.003847 -0.032699 0.372802 -0.029545 12 H -0.033907 0.005023 0.000341 0.003736 -0.050073 0.370955 13 H 0.000812 0.003417 -0.029545 0.372802 -0.032699 0.003847 14 H -0.007257 0.003680 0.001483 -0.036834 0.369895 -0.042296 7 8 9 10 11 12 1 C 0.371802 -0.046371 0.005023 0.003680 0.003417 -0.033907 2 C -0.046371 0.371802 -0.033907 -0.007258 0.000812 0.005023 3 C 0.005887 -0.048316 0.370955 -0.042296 0.003847 0.000341 4 C -0.000062 0.006357 -0.050073 0.369895 -0.032699 0.003736 5 C 0.006357 -0.000062 0.003736 -0.036835 0.372802 -0.050073 6 C -0.048316 0.005887 0.000341 0.001483 -0.029545 0.370955 7 H 0.646998 -0.005578 -0.000175 0.000007 -0.000155 -0.008754 8 H -0.005578 0.646998 -0.008754 -0.000177 0.000009 -0.000175 9 H -0.000175 -0.008754 0.633081 0.002487 -0.000151 0.000013 10 H 0.000007 -0.000177 0.002487 0.636636 -0.007839 0.000055 11 H -0.000155 0.000009 -0.000151 -0.007839 0.634346 -0.004960 12 H -0.008754 -0.000175 0.000013 0.000055 -0.004960 0.633081 13 H 0.000009 -0.000155 -0.004960 -0.037951 -0.000022 -0.000151 14 H -0.000177 0.000007 0.000055 0.006901 -0.037951 0.002487 13 14 1 C 0.000812 -0.007257 2 C 0.003417 0.003680 3 C -0.029545 0.001483 4 C 0.372802 -0.036834 5 C -0.032699 0.369895 6 C 0.003847 -0.042296 7 H 0.000009 -0.000177 8 H -0.000155 0.000007 9 H -0.004960 0.000055 10 H -0.037951 0.006901 11 H -0.000022 -0.037951 12 H -0.000151 0.002487 13 H 0.634346 -0.007839 14 H -0.007839 0.636636 Mulliken charges: 1 1 C -0.072020 2 C -0.072020 3 C -0.086139 4 C -0.211996 5 C -0.211995 6 C -0.086139 7 H 0.078527 8 H 0.078527 9 H 0.082326 10 H 0.111211 11 H 0.098091 12 H 0.082326 13 H 0.098090 14 H 0.111211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 C 0.006507 3 C -0.003813 4 C -0.002694 5 C -0.002694 6 C -0.003813 Electronic spatial extent (au): = 508.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0000 Z= 0.0000 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6049 ZZ= -38.5265 XY= 0.0000 XZ= 0.0000 YZ= -0.3775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1944 ZZ= -2.7272 XY= 0.0000 XZ= 0.0000 YZ= -0.3775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6010 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2340 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.6349 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1298 YYYY= -295.9788 ZZZZ= -60.8673 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -4.0526 ZZZX= 0.0000 ZZZY= 1.8898 XXYY= -102.1693 XXZZ= -65.2892 YYZZ= -67.1207 XXYZ= -2.9357 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186339881394D+02 E-N=-9.770979770673D+02 KE= 2.310926677575D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C6H8|MN915|12-De c-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.1853865112,0.0878276054,-0.066 295775|C,0.1854222189,-1.3534658905,0.2062424915|C,-0.9608578134,-2.05 34078138,0.1975891514|C,-2.2693980012,-1.3741495068,-0.1367143471|C,-2 .2694243649,0.1084057631,0.2767401371|C,-0.9609234593,0.7877199602,-0. 0576031305|H,1.1349416027,0.5815127316,-0.2567846988|H,1.1350050949,-1 .847109083,0.3967017476|H,-0.9579158561,-3.1274902324,0.3659297935|H,- 2.4341014508,-1.4541347102,-1.2242252459|H,-3.1107625716,0.6284577725, -0.1942086459|H,-0.9580328761,1.8618035293,-0.2259380191|H,-3.11070056 35,-1.8942391338,0.334256305|H,-2.4341013708,0.1883879483,1.3642552362 ||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4309624|RMSD=8.562e-009|R MSF=3.552e-005|Dipole=-0.1549192,-0.0000025,0.0000032|Quadrupole=1.139 6015,0.8572993,-1.9969008,-0.0000008,-0.0000408,-0.4089881|PG=C01 [X(C 6H8)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:25:02 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=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=1,140=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1853865112,0.0878276054,-0.066295775 C,0,0.1854222189,-1.3534658905,0.2062424915 C,0,-0.9608578134,-2.0534078138,0.1975891514 C,0,-2.2693980012,-1.3741495068,-0.1367143471 C,0,-2.2694243649,0.1084057631,0.2767401371 C,0,-0.9609234593,0.7877199602,-0.0576031305 H,0,1.1349416027,0.5815127316,-0.2567846988 H,0,1.1350050949,-1.847109083,0.3967017476 H,0,-0.9579158561,-3.1274902324,0.3659297935 H,0,-2.4341014508,-1.4541347102,-1.2242252459 H,0,-3.1107625716,0.6284577725,-0.1942086459 H,0,-0.9580328761,1.8618035293,-0.2259380191 H,0,-3.1107005635,-1.8942391338,0.334256305 H,0,-2.4341013708,0.1883879483,1.3642552362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4668 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3431 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3431 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.087 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5118 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5391 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1028 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0955 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5118 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.1028 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7199 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.606 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6639 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7199 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.6059 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.6639 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.3974 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.7665 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 118.7166 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9262 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.3457 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 110.8761 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.558 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 109.9868 calculate D2E/DX2 analytically ! ! A15 A(10,4,13) 105.9515 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.9261 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.9867 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 109.5582 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 110.8761 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 108.3457 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 105.9515 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.3974 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7665 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.7165 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 13.7852 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.3682 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -167.3684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 11.4783 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.9246 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 177.898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -176.898 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.9246 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9248 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 177.8984 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.898 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.9244 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -30.044 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 90.8643 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,13) -153.2644 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) 153.9008 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -85.1908 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,13) 30.6804 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 42.1691 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 165.8904 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -78.0342 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -78.034 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 45.6873 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 161.7627 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 165.8906 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,11) -70.3881 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,14) 45.6873 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -30.0437 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 153.9012 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -153.264 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 30.681 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,1) 90.8648 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,12) -85.1902 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 0.185387 0.087828 -0.066296 2 6 0 0.185422 -1.353466 0.206242 3 6 0 -0.960858 -2.053408 0.197589 4 6 0 -2.269398 -1.374150 -0.136714 5 6 0 -2.269424 0.108406 0.276740 6 6 0 -0.960923 0.787720 -0.057603 7 1 0 1.134942 0.581513 -0.256785 8 1 0 1.135005 -1.847109 0.396702 9 1 0 -0.957916 -3.127490 0.365930 10 1 0 -2.434101 -1.454135 -1.224225 11 1 0 -3.110763 0.628458 -0.194209 12 1 0 -0.958033 1.861804 -0.225938 13 1 0 -3.110701 -1.894239 0.334256 14 1 0 -2.434101 0.188388 1.364255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466835 0.000000 3 C 2.443031 1.343113 0.000000 4 C 2.858024 2.478748 1.511763 0.000000 5 C 2.478748 2.858026 2.528250 1.539128 0.000000 6 C 1.343113 2.443031 2.852566 2.528249 1.511763 7 H 1.087045 2.204569 3.397298 3.927921 3.478245 8 H 2.204568 1.087045 2.115383 3.478244 3.927922 9 H 3.439801 2.116574 1.087198 2.246517 3.492711 10 H 3.252717 2.986348 2.133338 1.102817 2.172912 11 H 3.342640 3.866939 3.459480 2.172933 1.095489 12 H 2.116574 3.439800 3.938053 3.492711 2.246517 13 H 3.866939 3.342641 2.160055 1.095489 2.172934 14 H 2.986353 3.252724 2.925270 2.172915 1.102817 6 7 8 9 10 6 C 0.000000 7 H 2.115383 0.000000 8 H 3.397298 2.515005 0.000000 9 H 3.938053 4.304013 2.453699 0.000000 10 H 2.925265 4.221122 3.939588 2.740043 0.000000 11 H 2.160054 4.246425 4.950167 4.365278 2.419917 12 H 1.087198 2.453699 4.304012 5.024277 3.764413 13 H 3.459480 4.950167 4.246426 2.481208 1.755091 14 H 2.133339 3.939592 4.221129 3.764416 3.065634 11 12 13 14 11 H 0.000000 12 H 2.481208 0.000000 13 H 2.577455 4.365278 0.000000 14 H 1.755090 2.740039 2.419921 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.259811 0.726013 -0.104102 2 6 0 1.259836 -0.725970 0.104100 3 6 0 0.113553 -1.424830 0.064325 4 6 0 -1.194979 -0.731376 -0.239474 5 6 0 -1.195005 0.731335 0.239473 6 6 0 0.113504 1.424833 -0.064324 7 1 0 2.209371 1.227673 -0.272443 8 1 0 2.209414 -1.227597 0.272443 9 1 0 0.116487 -2.505334 0.184756 10 1 0 -1.359666 -0.762940 -1.329467 11 1 0 -2.036334 1.271812 -0.207906 12 1 0 0.116402 2.505338 -0.184748 13 1 0 -2.036291 -1.271882 0.207900 14 1 0 -1.359698 0.762898 1.329466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0569675 5.0451296 2.6753610 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6339881394 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\reactant1_min_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452126. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.430962440 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.77D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.88D-07 6.94D-05. 22 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.25D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 235 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18522 -10.18501 -10.18153 -10.18152 -10.17888 Alpha occ. eigenvalues -- -10.17857 -0.83077 -0.73503 -0.73463 -0.61265 Alpha occ. eigenvalues -- -0.58214 -0.49985 -0.48211 -0.43682 -0.41470 Alpha occ. eigenvalues -- -0.40890 -0.38551 -0.36432 -0.32781 -0.31278 Alpha occ. eigenvalues -- -0.29980 -0.20595 Alpha virt. eigenvalues -- -0.01789 0.08651 0.09781 0.14000 0.14110 Alpha virt. eigenvalues -- 0.15357 0.16852 0.17365 0.19481 0.21188 Alpha virt. eigenvalues -- 0.23339 0.25565 0.26914 0.34022 0.40652 Alpha virt. eigenvalues -- 0.47908 0.48110 0.52933 0.55092 0.57774 Alpha virt. eigenvalues -- 0.58459 0.59689 0.60723 0.63622 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81954 0.83001 0.83471 0.84810 0.85551 Alpha virt. eigenvalues -- 0.89220 0.89379 0.92911 0.92919 0.96013 Alpha virt. eigenvalues -- 1.05043 1.05048 1.06347 1.16381 1.24383 Alpha virt. eigenvalues -- 1.31169 1.33495 1.37058 1.40898 1.43130 Alpha virt. eigenvalues -- 1.48118 1.52336 1.65261 1.69656 1.77013 Alpha virt. eigenvalues -- 1.80184 1.83324 1.86676 1.87801 1.88013 Alpha virt. eigenvalues -- 1.90218 1.95494 1.99590 2.02493 2.03018 Alpha virt. eigenvalues -- 2.09183 2.12287 2.17128 2.18194 2.24935 Alpha virt. eigenvalues -- 2.32220 2.33295 2.34755 2.37979 2.39129 Alpha virt. eigenvalues -- 2.44513 2.45563 2.46526 2.47869 2.49261 Alpha virt. eigenvalues -- 2.53064 2.56233 2.59532 2.63497 2.66717 Alpha virt. eigenvalues -- 2.67307 2.70328 2.81989 2.83179 2.88516 Alpha virt. eigenvalues -- 2.89210 3.01492 3.02779 3.25000 3.26116 Alpha virt. eigenvalues -- 3.27037 3.27709 3.31625 3.43009 3.48092 Alpha virt. eigenvalues -- 3.52683 3.76955 4.15469 4.22621 4.31365 Alpha virt. eigenvalues -- 4.51367 4.52839 4.76394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783960 0.436947 -0.037089 -0.026224 -0.040205 0.657433 2 C 0.436947 4.783960 0.657432 -0.040204 -0.026224 -0.037089 3 C -0.037089 0.657432 4.900264 0.372395 -0.028928 -0.040292 4 C -0.026224 -0.040204 0.372395 4.928635 0.373200 -0.028928 5 C -0.040205 -0.026224 -0.028928 0.373200 4.928635 0.372395 6 C 0.657433 -0.037089 -0.040292 -0.028928 0.372395 4.900264 7 H 0.371802 -0.046371 0.005887 -0.000062 0.006357 -0.048316 8 H -0.046371 0.371802 -0.048316 0.006357 -0.000062 0.005887 9 H 0.005023 -0.033907 0.370955 -0.050073 0.003736 0.000341 10 H 0.003680 -0.007258 -0.042297 0.369895 -0.036835 0.001483 11 H 0.003417 0.000812 0.003847 -0.032699 0.372802 -0.029545 12 H -0.033907 0.005023 0.000341 0.003736 -0.050073 0.370955 13 H 0.000812 0.003417 -0.029545 0.372802 -0.032699 0.003847 14 H -0.007257 0.003680 0.001483 -0.036834 0.369895 -0.042296 7 8 9 10 11 12 1 C 0.371802 -0.046371 0.005023 0.003680 0.003417 -0.033907 2 C -0.046371 0.371802 -0.033907 -0.007258 0.000812 0.005023 3 C 0.005887 -0.048316 0.370955 -0.042297 0.003847 0.000341 4 C -0.000062 0.006357 -0.050073 0.369895 -0.032699 0.003736 5 C 0.006357 -0.000062 0.003736 -0.036835 0.372802 -0.050073 6 C -0.048316 0.005887 0.000341 0.001483 -0.029545 0.370955 7 H 0.646998 -0.005578 -0.000175 0.000007 -0.000155 -0.008754 8 H -0.005578 0.646998 -0.008754 -0.000177 0.000009 -0.000175 9 H -0.000175 -0.008754 0.633081 0.002487 -0.000151 0.000013 10 H 0.000007 -0.000177 0.002487 0.636636 -0.007839 0.000055 11 H -0.000155 0.000009 -0.000151 -0.007839 0.634346 -0.004960 12 H -0.008754 -0.000175 0.000013 0.000055 -0.004960 0.633081 13 H 0.000009 -0.000155 -0.004960 -0.037951 -0.000022 -0.000151 14 H -0.000177 0.000007 0.000055 0.006901 -0.037951 0.002487 13 14 1 C 0.000812 -0.007257 2 C 0.003417 0.003680 3 C -0.029545 0.001483 4 C 0.372802 -0.036834 5 C -0.032699 0.369895 6 C 0.003847 -0.042296 7 H 0.000009 -0.000177 8 H -0.000155 0.000007 9 H -0.004960 0.000055 10 H -0.037951 0.006901 11 H -0.000022 -0.037951 12 H -0.000151 0.002487 13 H 0.634346 -0.007839 14 H -0.007839 0.636636 Mulliken charges: 1 1 C -0.072020 2 C -0.072020 3 C -0.086139 4 C -0.211995 5 C -0.211995 6 C -0.086139 7 H 0.078527 8 H 0.078527 9 H 0.082326 10 H 0.111211 11 H 0.098090 12 H 0.082326 13 H 0.098090 14 H 0.111211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006507 2 C 0.006507 3 C -0.003813 4 C -0.002694 5 C -0.002694 6 C -0.003813 APT charges: 1 1 C -0.000891 2 C -0.000890 3 C -0.030814 4 C 0.100453 5 C 0.100452 6 C -0.030813 7 H 0.002933 8 H 0.002933 9 H -0.000671 10 H -0.041717 11 H -0.029293 12 H -0.000671 13 H -0.029293 14 H -0.041717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002042 2 C 0.002042 3 C -0.031485 4 C 0.029442 5 C 0.029442 6 C -0.031484 Electronic spatial extent (au): = 508.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3938 Y= 0.0000 Z= 0.0000 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2665 YY= -34.6049 ZZ= -38.5265 XY= 0.0000 XZ= 0.0000 YZ= -0.3775 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5328 YY= 1.1944 ZZ= -2.7272 XY= 0.0000 XZ= 0.0000 YZ= -0.3775 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6010 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2340 XXY= 0.0001 XXZ= 0.0000 XZZ= -2.6349 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1298 YYYY= -295.9788 ZZZZ= -60.8673 XXXY= 0.0001 XXXZ= 0.0002 YYYX= -0.0001 YYYZ= -4.0526 ZZZX= 0.0000 ZZZY= 1.8898 XXYY= -102.1693 XXZZ= -65.2892 YYZZ= -67.1207 XXYZ= -2.9357 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186339881394D+02 E-N=-9.770979793017D+02 KE= 2.310926680201D+02 Exact polarizability: 69.793 0.000 69.802 0.000 -1.555 35.243 Approx polarizability: 106.319 0.000 106.671 0.000 -2.376 52.208 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 --- -12.3255 -8.3821 -4.1973 -0.0011 -0.0010 -0.0006 Low frequencies --- 188.8159 300.6062 480.0061 Diagonal vibrational polarizability: 0.9986390 1.1349081 3.8305533 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 -- 188.8159 300.6057 480.0061 Red. masses -- 1.7763 2.2019 2.7147 Frc consts -- 0.0373 0.1172 0.3685 IR Inten -- 0.5529 0.7554 5.0640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 -0.11 -0.10 0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 0.11 -0.10 0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 0.09 -0.05 -0.05 4 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 0.13 0.13 0.07 5 6 0.04 -0.05 0.14 0.05 -0.01 0.04 -0.13 0.13 0.07 6 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 -0.09 -0.05 -0.05 7 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 -0.17 -0.06 -0.15 8 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 0.17 -0.06 -0.15 9 1 -0.06 0.02 0.17 0.05 -0.03 -0.45 -0.04 -0.08 -0.34 10 1 0.29 0.28 -0.18 -0.34 -0.08 0.09 0.31 0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 -0.02 -0.17 -0.05 -0.03 -0.45 0.04 -0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 -0.28 0.18 0.34 -0.08 0.09 -0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.5809 572.2171 674.3848 Red. masses -- 2.1480 5.4102 1.2850 Frc consts -- 0.3417 1.0437 0.3443 IR Inten -- 0.2305 0.1716 49.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 0.05 0.04 0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 -0.04 0.01 0.06 4 6 0.01 0.02 0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 5 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 7 1 0.04 0.08 0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 8 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 9 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 10 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 0.19 -0.01 -0.03 11 1 -0.13 -0.05 0.23 -0.03 0.20 0.03 0.13 -0.01 -0.16 12 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 13 1 -0.13 0.05 -0.23 -0.03 -0.20 -0.03 -0.13 -0.01 -0.16 14 1 0.31 -0.07 0.04 -0.18 -0.07 0.03 -0.19 -0.01 -0.03 7 8 9 A A A Frequencies -- 761.7519 781.7198 856.7128 Red. masses -- 1.6511 1.4967 3.3214 Frc consts -- 0.5645 0.5389 1.4363 IR Inten -- 8.4087 0.7280 0.5878 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.02 0.01 0.04 0.12 -0.08 -0.02 0.04 2 6 -0.09 0.06 -0.02 0.01 -0.04 -0.12 -0.08 0.02 -0.04 3 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 4 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 5 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 6 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 7 1 0.13 0.06 0.24 -0.02 -0.03 -0.26 -0.14 0.05 -0.05 8 1 -0.13 0.06 0.24 -0.02 0.03 0.26 -0.14 -0.05 0.05 9 1 0.06 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 10 1 0.22 0.42 0.04 -0.11 0.00 -0.01 -0.05 0.04 0.10 11 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 12 1 -0.06 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 13 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 14 1 -0.22 0.42 0.04 -0.11 0.00 0.01 -0.05 -0.04 -0.10 10 11 12 A A A Frequencies -- 935.4524 969.4652 973.9720 Red. masses -- 2.2533 2.7469 1.3337 Frc consts -- 1.1617 1.5211 0.7454 IR Inten -- 5.5594 0.6734 2.2190 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.01 0.12 0.20 -0.06 0.03 0.01 -0.08 2 6 -0.05 -0.04 -0.01 0.12 -0.20 0.06 -0.03 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.04 0.07 4 6 0.15 -0.05 0.03 -0.03 0.08 0.04 0.03 0.02 0.00 5 6 -0.15 -0.05 0.03 -0.03 -0.08 -0.04 -0.03 0.02 0.00 6 6 0.08 0.14 -0.03 -0.05 0.09 0.00 0.01 -0.04 0.07 7 1 0.18 -0.24 0.07 0.04 0.38 -0.05 0.07 0.12 0.50 8 1 -0.18 -0.24 0.07 0.04 -0.38 0.05 -0.07 0.12 0.50 9 1 -0.23 0.15 -0.04 -0.42 -0.11 -0.10 0.06 -0.09 -0.43 10 1 0.14 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.09 0.01 11 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.02 0.08 0.05 12 1 0.23 0.15 -0.04 -0.42 0.11 0.10 -0.06 -0.09 -0.43 13 1 0.33 -0.34 0.04 -0.11 0.19 0.02 0.02 0.08 0.05 14 1 -0.14 -0.16 0.03 -0.05 -0.12 -0.04 -0.02 -0.09 0.01 13 14 15 A A A Frequencies -- 990.5902 1010.0381 1045.8863 Red. masses -- 1.2496 3.1865 2.0080 Frc consts -- 0.7225 1.9153 1.2941 IR Inten -- 0.0319 2.6036 1.2087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 0.16 0.09 0.02 -0.01 -0.02 -0.01 2 6 -0.01 0.02 0.08 -0.16 0.09 0.02 -0.01 0.02 0.01 3 6 0.02 -0.01 -0.05 0.01 -0.17 -0.01 0.01 0.02 -0.11 4 6 0.00 0.02 -0.01 0.16 0.09 -0.03 -0.02 0.00 0.18 5 6 0.00 -0.02 0.01 -0.16 0.09 -0.03 -0.02 0.00 -0.18 6 6 0.02 0.01 0.05 -0.01 -0.17 -0.01 0.01 -0.02 0.11 7 1 0.07 0.04 0.57 0.13 0.03 -0.33 -0.04 0.00 -0.12 8 1 0.07 -0.04 -0.57 -0.13 0.03 -0.33 -0.04 0.00 0.12 9 1 -0.04 0.04 0.39 0.00 -0.14 0.23 0.01 0.05 0.16 10 1 -0.07 0.04 0.00 -0.09 -0.19 0.02 0.48 0.11 0.09 11 1 0.01 -0.03 -0.03 -0.25 0.18 0.25 -0.27 -0.01 0.29 12 1 -0.04 -0.04 -0.39 0.00 -0.14 0.23 0.01 -0.05 -0.16 13 1 0.01 0.03 0.03 0.25 0.18 0.25 -0.27 0.01 -0.29 14 1 -0.07 -0.04 0.00 0.09 -0.19 0.02 0.48 -0.11 -0.09 16 17 18 A A A Frequencies -- 1073.8414 1176.9641 1191.7588 Red. masses -- 1.6876 1.0337 1.1394 Frc consts -- 1.1466 0.8437 0.9535 IR Inten -- 2.0855 0.0234 4.2668 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.06 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 0.05 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.06 0.13 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.05 5 6 -0.06 -0.13 -0.02 0.01 0.02 0.02 -0.01 -0.01 -0.05 6 6 0.05 0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.06 7 1 0.15 -0.34 -0.05 -0.22 0.39 -0.03 0.03 -0.06 -0.05 8 1 0.15 0.34 0.05 -0.22 -0.39 0.03 -0.03 -0.06 -0.05 9 1 0.17 -0.05 -0.04 0.42 0.02 0.04 0.11 -0.01 -0.08 10 1 -0.19 0.26 0.04 -0.05 0.01 -0.01 -0.38 0.48 0.00 11 1 -0.19 -0.38 -0.08 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 12 1 0.17 0.05 0.04 0.42 -0.02 -0.04 -0.11 -0.01 -0.08 13 1 -0.19 0.38 0.08 -0.16 0.30 0.04 0.20 -0.23 0.05 14 1 -0.19 -0.26 -0.04 -0.05 -0.01 0.01 0.38 0.48 0.00 19 20 21 A A A Frequencies -- 1207.8987 1273.3622 1360.0703 Red. masses -- 1.0983 1.2086 1.2920 Frc consts -- 0.9441 1.1546 1.4081 IR Inten -- 0.7574 4.9880 0.5324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.03 0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 -0.03 -0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 0.03 -0.02 0.02 -0.05 -0.01 0.00 4 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.06 0.07 0.00 5 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.06 0.07 0.00 6 6 0.04 -0.03 0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 7 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.15 0.29 -0.03 8 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.15 0.29 -0.03 9 1 -0.53 -0.04 -0.07 0.21 -0.02 0.00 0.33 -0.01 0.04 10 1 -0.04 0.05 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 11 1 -0.05 -0.12 -0.02 0.27 0.41 0.00 -0.23 -0.40 -0.03 12 1 0.53 -0.04 -0.07 0.21 0.02 0.00 -0.33 -0.01 0.04 13 1 0.05 -0.12 -0.02 0.27 -0.41 0.00 0.23 -0.40 -0.03 14 1 0.04 0.05 0.00 -0.10 -0.37 -0.06 -0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1369.5048 1409.7338 1448.1966 Red. masses -- 1.5833 1.5844 1.6800 Frc consts -- 1.7496 1.8552 2.0760 IR Inten -- 2.3013 1.4520 0.1113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 -0.01 -0.13 0.02 2 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 -0.01 0.13 -0.02 3 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 0.10 -0.04 0.02 4 6 -0.05 0.14 -0.03 -0.09 0.06 -0.01 -0.01 0.00 0.00 5 6 -0.05 -0.14 0.03 0.09 0.06 -0.01 -0.01 0.00 0.00 6 6 0.03 0.03 0.01 -0.09 -0.04 0.02 0.10 0.04 -0.02 7 1 -0.06 0.08 -0.02 0.23 -0.38 0.03 -0.28 0.35 -0.03 8 1 -0.06 -0.08 0.02 -0.23 -0.38 0.03 -0.28 -0.35 0.03 9 1 0.14 -0.02 0.02 -0.31 -0.06 -0.04 -0.48 -0.05 -0.06 10 1 0.26 -0.59 -0.05 0.11 -0.12 -0.03 -0.11 -0.02 0.01 11 1 0.12 0.10 -0.01 -0.15 -0.34 -0.02 -0.08 -0.04 0.08 12 1 0.14 0.02 -0.02 0.31 -0.06 -0.04 -0.48 0.05 0.06 13 1 0.12 -0.10 0.01 0.15 -0.34 -0.02 -0.08 0.04 -0.08 14 1 0.26 0.59 0.05 -0.11 -0.12 -0.03 -0.11 0.02 -0.01 25 26 27 A A A Frequencies -- 1481.6056 1493.3964 1656.7738 Red. masses -- 1.0792 1.1104 7.1845 Frc consts -- 1.3958 1.4591 11.6192 IR Inten -- 1.7644 2.1659 1.6864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 0.28 -0.01 2 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 0.16 0.03 4 6 -0.04 -0.03 -0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 5 6 0.04 -0.03 -0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.33 -0.16 -0.03 7 1 -0.01 0.03 0.00 0.03 -0.03 0.01 -0.04 -0.18 0.04 8 1 0.01 0.03 0.00 0.03 0.03 -0.01 -0.04 0.18 -0.04 9 1 0.00 0.00 0.00 0.07 0.01 0.01 -0.24 0.19 -0.07 10 1 0.42 0.24 -0.09 -0.43 -0.22 0.09 -0.09 0.02 0.01 11 1 -0.16 0.11 0.47 -0.15 0.10 0.47 -0.20 -0.19 0.07 12 1 0.00 0.00 0.00 0.07 -0.01 -0.01 -0.24 -0.19 0.07 13 1 0.16 0.11 0.47 -0.15 -0.10 -0.47 -0.20 0.19 -0.07 14 1 -0.42 0.24 -0.09 -0.43 0.22 -0.09 -0.09 -0.02 -0.01 28 29 30 A A A Frequencies -- 1720.6121 2978.8402 2989.4615 Red. masses -- 5.4384 1.0744 1.0696 Frc consts -- 9.4861 5.6170 5.6318 IR Inten -- 0.4876 15.3312 60.3802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 0.00 -0.01 -0.01 -0.05 0.02 0.01 0.05 5 6 -0.04 0.01 0.00 -0.01 0.01 0.05 -0.02 0.01 0.05 6 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.07 0.01 -0.01 0.10 0.02 0.69 -0.09 -0.01 -0.67 11 1 -0.12 -0.03 0.10 0.05 -0.03 0.04 0.14 -0.09 0.09 12 1 -0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.12 -0.03 0.10 0.05 0.03 -0.04 -0.14 -0.09 0.09 14 1 -0.07 0.01 -0.01 0.10 -0.02 -0.69 0.09 -0.01 -0.67 31 32 33 A A A Frequencies -- 3074.4337 3074.5557 3164.0070 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0523 6.0864 6.3917 IR Inten -- 39.2714 24.3626 0.1287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.04 0.03 -0.03 0.04 0.03 -0.04 0.00 0.00 0.00 5 6 0.04 -0.03 0.03 -0.04 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 9 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 10 1 0.02 0.01 0.06 0.04 0.01 0.17 0.00 0.00 0.01 11 1 -0.54 0.35 -0.29 0.52 -0.33 0.28 0.02 -0.01 0.01 12 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.43 0.05 13 1 -0.53 -0.34 0.29 -0.53 -0.34 0.29 -0.02 -0.01 0.01 14 1 0.02 -0.01 -0.06 -0.04 0.01 0.17 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 3170.8920 3185.6427 3194.8424 Red. masses -- 1.0860 1.0968 1.0991 Frc consts -- 6.4332 6.5583 6.6100 IR Inten -- 6.1103 53.1477 21.6268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.04 0.00 7 1 0.35 0.19 -0.06 -0.38 -0.20 0.07 0.50 0.27 -0.09 8 1 0.35 -0.19 0.06 0.38 -0.20 0.07 0.50 -0.27 0.09 9 1 0.00 0.57 -0.06 0.00 -0.55 0.06 0.00 -0.40 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.03 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 12 1 0.00 -0.57 0.06 0.00 -0.55 0.06 0.00 0.40 -0.05 13 1 0.03 0.02 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 356.88210 357.71949 674.57857 X 1.00000 0.00011 0.00000 Y -0.00011 1.00000 -0.00106 Z 0.00000 0.00106 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24270 0.24213 0.12840 Rotational constants (GHZ): 5.05697 5.04513 2.67536 Zero-point vibrational energy 321541.8 (Joules/Mol) 76.85034 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.66 432.50 690.62 747.56 823.29 (Kelvin) 970.29 1095.99 1124.72 1232.62 1345.91 1394.84 1401.33 1425.24 1453.22 1504.80 1545.02 1693.39 1714.67 1737.89 1832.08 1956.84 1970.41 2028.29 2083.63 2131.70 2148.66 2383.72 2475.57 4285.88 4301.16 4423.42 4423.59 4552.29 4562.20 4583.42 4596.66 Zero-point correction= 0.122469 (Hartree/Particle) Thermal correction to Energy= 0.127657 Thermal correction to Enthalpy= 0.128601 Thermal correction to Gibbs Free Energy= 0.094208 Sum of electronic and zero-point Energies= -233.308494 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336755 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.106 20.036 72.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.074 7.374 Vibration 1 0.633 1.855 2.239 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.875 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465132D-43 -43.332424 -99.776593 Total V=0 0.998153D+13 12.999197 29.931758 Vib (Bot) 0.157246D-55 -55.803420 -128.492123 Vib (Bot) 1 0.106043D+01 0.025483 0.058676 Vib (Bot) 2 0.632429D+00 -0.198988 -0.458187 Vib (Bot) 3 0.348424D+00 -0.457892 -1.054335 Vib (Bot) 4 0.310781D+00 -0.507545 -1.168667 Vib (Bot) 5 0.268374D+00 -0.571260 -1.315374 Vib (V=0) 0.337443D+01 0.528201 1.216228 Vib (V=0) 1 0.167240D+01 0.223339 0.514258 Vib (V=0) 2 0.130621D+01 0.116011 0.267126 Vib (V=0) 3 0.110943D+01 0.045098 0.103842 Vib (V=0) 4 0.108871D+01 0.036914 0.084998 Vib (V=0) 5 0.106747D+01 0.028357 0.065293 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105050D+06 5.021396 11.562192 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043548 0.000124681 -0.000008532 2 6 -0.000043469 -0.000124734 0.000008560 3 6 0.000071111 0.000032181 0.000009790 4 6 -0.000020811 0.000005658 -0.000023919 5 6 -0.000020810 -0.000005646 0.000023800 6 6 0.000071064 -0.000031892 -0.000009664 7 1 0.000005508 -0.000021814 -0.000002776 8 1 0.000005480 0.000021790 0.000002796 9 1 -0.000022512 0.000001048 -0.000002969 10 1 -0.000009858 -0.000007034 0.000000614 11 1 0.000020074 0.000008132 0.000011000 12 1 -0.000022478 -0.000001110 0.000002834 13 1 0.000020047 -0.000008117 -0.000010956 14 1 -0.000009798 0.000006858 -0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124734 RMS 0.000035516 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072417 RMS 0.000015419 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 --- 0.00255 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04423 Eigenvalues --- 0.05127 0.07426 0.07899 0.09238 0.10022 Eigenvalues --- 0.10932 0.11351 0.12308 0.12340 0.17998 Eigenvalues --- 0.18246 0.20079 0.25832 0.27185 0.28316 Eigenvalues --- 0.31735 0.31887 0.32863 0.33579 0.33829 Eigenvalues --- 0.35673 0.35705 0.35794 0.35861 0.56377 Eigenvalues --- 0.57477 Angle between quadratic step and forces= 59.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024814 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77192 0.00007 0.00000 0.00029 0.00029 2.77221 R2 2.53811 -0.00005 0.00000 -0.00012 -0.00012 2.53799 R3 2.05422 0.00000 0.00000 -0.00001 -0.00001 2.05420 R4 2.53812 -0.00005 0.00000 -0.00012 -0.00012 2.53799 R5 2.05422 0.00000 0.00000 -0.00001 -0.00001 2.05420 R6 2.85682 0.00001 0.00000 0.00009 0.00009 2.85691 R7 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R8 2.90853 0.00001 0.00000 -0.00001 -0.00001 2.90852 R9 2.08402 0.00000 0.00000 -0.00001 -0.00001 2.08401 R10 2.07017 -0.00002 0.00000 -0.00004 -0.00004 2.07013 R11 2.85682 0.00001 0.00000 0.00009 0.00009 2.85691 R12 2.07017 -0.00002 0.00000 -0.00004 -0.00004 2.07013 R13 2.08402 0.00000 0.00000 -0.00001 -0.00001 2.08401 R14 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 A1 2.10696 0.00000 0.00000 -0.00007 -0.00007 2.10689 A2 2.07006 -0.00002 0.00000 -0.00020 -0.00020 2.06986 A3 2.10598 0.00002 0.00000 0.00027 0.00027 2.10625 A4 2.10696 0.00000 0.00000 -0.00007 -0.00007 2.10689 A5 2.07006 -0.00002 0.00000 -0.00020 -0.00020 2.06986 A6 2.10598 0.00002 0.00000 0.00027 0.00027 2.10625 A7 2.10133 0.00001 0.00000 0.00002 0.00002 2.10135 A8 2.10777 0.00002 0.00000 0.00021 0.00021 2.10798 A9 2.07200 -0.00003 0.00000 -0.00022 -0.00022 2.07177 A10 1.95348 -0.00001 0.00000 -0.00010 -0.00010 1.95338 A11 1.89099 0.00000 0.00000 0.00012 0.00012 1.89111 A12 1.93515 -0.00001 0.00000 -0.00022 -0.00022 1.93494 A13 1.91215 0.00001 0.00000 0.00011 0.00011 1.91226 A14 1.91963 0.00001 0.00000 0.00014 0.00014 1.91977 A15 1.84920 -0.00001 0.00000 -0.00005 -0.00005 1.84915 A16 1.95348 -0.00001 0.00000 -0.00010 -0.00010 1.95338 A17 1.91963 0.00001 0.00000 0.00014 0.00014 1.91977 A18 1.91215 0.00001 0.00000 0.00011 0.00011 1.91226 A19 1.93515 -0.00001 0.00000 -0.00021 -0.00021 1.93494 A20 1.89099 0.00000 0.00000 0.00012 0.00012 1.89111 A21 1.84920 -0.00001 0.00000 -0.00005 -0.00005 1.84915 A22 2.10133 0.00001 0.00000 0.00002 0.00002 2.10135 A23 2.10777 0.00002 0.00000 0.00021 0.00021 2.10798 A24 2.07199 -0.00003 0.00000 -0.00022 -0.00022 2.07177 D1 0.24060 0.00001 0.00000 0.00030 0.00030 0.24090 D2 -2.92113 0.00001 0.00000 0.00047 0.00047 -2.92066 D3 -2.92113 0.00001 0.00000 0.00047 0.00047 -2.92066 D4 0.20033 0.00001 0.00000 0.00063 0.00063 0.20097 D5 0.03359 0.00000 0.00000 -0.00010 -0.00010 0.03349 D6 3.10491 0.00000 0.00000 0.00011 0.00011 3.10501 D7 -3.08745 0.00000 0.00000 -0.00027 -0.00027 -3.08772 D8 -0.01614 0.00000 0.00000 -0.00006 -0.00006 -0.01620 D9 0.03359 0.00000 0.00000 -0.00011 -0.00011 0.03349 D10 3.10491 0.00000 0.00000 0.00010 0.00010 3.10501 D11 -3.08745 0.00000 0.00000 -0.00027 -0.00027 -3.08772 D12 -0.01613 0.00000 0.00000 -0.00006 -0.00006 -0.01620 D13 -0.52437 -0.00001 0.00000 -0.00025 -0.00025 -0.52461 D14 1.58588 0.00000 0.00000 -0.00009 -0.00009 1.58579 D15 -2.67497 -0.00001 0.00000 -0.00020 -0.00020 -2.67516 D16 2.68608 -0.00001 0.00000 -0.00047 -0.00047 2.68561 D17 -1.48686 0.00000 0.00000 -0.00031 -0.00031 -1.48717 D18 0.53547 -0.00001 0.00000 -0.00042 -0.00042 0.53506 D19 0.73599 0.00001 0.00000 0.00039 0.00039 0.73638 D20 2.89533 0.00000 0.00000 0.00014 0.00014 2.89548 D21 -1.36195 0.00000 0.00000 0.00023 0.00023 -1.36172 D22 -1.36195 0.00000 0.00000 0.00023 0.00023 -1.36172 D23 0.79739 -0.00001 0.00000 -0.00002 -0.00002 0.79737 D24 2.82329 0.00000 0.00000 0.00007 0.00007 2.82336 D25 2.89534 0.00000 0.00000 0.00014 0.00014 2.89548 D26 -1.22850 -0.00001 0.00000 -0.00010 -0.00010 -1.22861 D27 0.79739 -0.00001 0.00000 -0.00002 -0.00002 0.79737 D28 -0.52436 -0.00001 0.00000 -0.00025 -0.00025 -0.52461 D29 2.68608 -0.00001 0.00000 -0.00047 -0.00047 2.68561 D30 -2.67496 -0.00001 0.00000 -0.00020 -0.00020 -2.67516 D31 0.53548 -0.00001 0.00000 -0.00043 -0.00043 0.53506 D32 1.58589 0.00000 0.00000 -0.00010 -0.00010 1.58579 D33 -1.48685 0.00000 0.00000 -0.00032 -0.00032 -1.48717 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.077800D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4668 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3431 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3431 -DE/DX = 0.0 ! ! R5 R(2,8) 1.087 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5118 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5391 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1028 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0955 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5118 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0955 -DE/DX = 0.0 ! ! R13 R(5,14) 1.1028 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7199 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.606 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6639 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7199 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.6059 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.6639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.3974 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.7665 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.7166 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9262 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.3457 -DE/DX = 0.0 ! ! A12 A(3,4,13) 110.8761 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.558 -DE/DX = 0.0 ! ! A14 A(5,4,13) 109.9868 -DE/DX = 0.0 ! ! A15 A(10,4,13) 105.9515 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.9261 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.9867 -DE/DX = 0.0 ! ! A18 A(4,5,14) 109.5582 -DE/DX = 0.0 ! ! A19 A(6,5,11) 110.8761 -DE/DX = 0.0 ! ! A20 A(6,5,14) 108.3457 -DE/DX = 0.0 ! ! A21 A(11,5,14) 105.9515 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.3974 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7665 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.7165 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 13.7852 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.3682 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -167.3684 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 11.4783 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.9246 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 177.898 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -176.898 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.9246 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9248 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 177.8984 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.898 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.9244 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -30.044 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 90.8643 -DE/DX = 0.0 ! ! D15 D(2,3,4,13) -153.2644 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 153.9008 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -85.1908 -DE/DX = 0.0 ! ! D18 D(9,3,4,13) 30.6804 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 42.1691 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 165.8904 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -78.0342 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -78.034 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 45.6873 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 161.7627 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 165.8906 -DE/DX = 0.0 ! ! D26 D(13,4,5,11) -70.3881 -DE/DX = 0.0 ! ! D27 D(13,4,5,14) 45.6873 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -30.0437 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 153.9012 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -153.264 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 30.681 -DE/DX = 0.0 ! ! D32 D(14,5,6,1) 90.8648 -DE/DX = 0.0 ! ! D33 D(14,5,6,12) -85.1902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|6-31G(d,p)|C6H8|MN915|12-De c-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|C,0.1853865112,0.0878276054,-0.06 6295775|C,0.1854222189,-1.3534658905,0.2062424915|C,-0.9608578134,-2.0 534078138,0.1975891514|C,-2.2693980012,-1.3741495068,-0.1367143471|C,- 2.2694243649,0.1084057631,0.2767401371|C,-0.9609234593,0.7877199602,-0 .0576031305|H,1.1349416027,0.5815127316,-0.2567846988|H,1.1350050949,- 1.847109083,0.3967017476|H,-0.9579158561,-3.1274902324,0.3659297935|H, -2.4341014508,-1.4541347102,-1.2242252459|H,-3.1107625716,0.6284577725 ,-0.1942086459|H,-0.9580328761,1.8618035293,-0.2259380191|H,-3.1107005 635,-1.8942391338,0.334256305|H,-2.4341013708,0.1883879483,1.364255236 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 16:27:44 2017.