Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3280. 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 05-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=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 -3.71608 0.26133 0.37223 H -3.19844 -0.66371 0.22648 H -4.7637 0.32666 0.16456 C -3.04483 1.35019 0.81986 H -3.56247 2.27524 0.96562 C -1.53704 1.25616 1.11875 H -1.29623 0.26068 1.42845 H -0.9827 1.49912 0.23639 C -1.1737 2.24521 2.24185 H -1.72805 2.00226 3.12422 H -1.41451 3.2407 1.93216 C 0.33409 2.15118 2.54074 H 1.018 1.88292 1.7628 C 0.79474 2.4082 3.78907 H 1.84236 2.34287 3.99673 H 0.11083 2.67647 4.56701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716079 0.261331 0.372233 2 1 0 -3.198445 -0.663715 0.226476 3 1 0 -4.763698 0.326663 0.164563 4 6 0 -3.044833 1.350193 0.819864 5 1 0 -3.562468 2.275238 0.965623 6 6 0 -1.537045 1.256163 1.118753 7 1 0 -1.296231 0.260676 1.428451 8 1 0 -0.982696 1.499120 0.236387 9 6 0 -1.173697 2.245215 2.241854 10 1 0 -1.728046 2.002258 3.124219 11 1 0 -1.414510 3.240702 1.932155 12 6 0 0.334091 2.151185 2.540742 13 1 0 1.018003 1.882924 1.762796 14 6 0 0.794740 2.408202 3.789066 15 1 0 1.842359 2.342869 3.996735 16 1 0 0.110828 2.676465 4.567011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.003658 3.096369 3.959267 2.148263 2.790944 9 C 3.727598 4.077158 4.569911 2.514809 2.708485 10 H 3.815302 4.203141 4.558768 2.732978 2.845902 11 H 4.075197 4.619116 4.778395 2.732978 2.545589 12 C 4.967682 5.075263 5.912915 3.875582 4.204707 13 H 5.193724 5.159853 6.197126 4.204707 4.665845 14 C 6.052379 6.170433 6.954571 4.967682 5.193724 15 H 6.954571 6.975966 7.898773 5.912915 6.197126 16 H 6.170434 6.399089 6.975968 5.075264 5.159853 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.569911 4.558768 4.778395 3.490808 3.691218 16 H 4.077159 4.203143 4.619117 2.691159 2.432625 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 3.023687 -0.123051 -0.382708 2 1 0 3.009084 -1.087425 -0.846033 3 1 0 3.922865 0.456931 -0.382708 4 6 0 1.903335 0.363799 0.204111 5 1 0 1.917937 1.328173 0.667434 6 6 0 0.609191 -0.470942 0.204111 7 1 0 0.582871 -1.088146 -0.669540 8 1 0 0.582871 -1.088145 1.077763 9 6 0 -0.609191 0.470942 0.204111 10 1 0 -0.582871 1.088145 -0.669541 11 1 0 -0.582871 1.088146 1.077762 12 6 0 -1.903335 -0.363798 0.204111 13 1 0 -1.917937 -1.328173 0.667435 14 6 0 -3.023687 0.123050 -0.382708 15 1 0 -3.922865 -0.456932 -0.382708 16 1 0 -3.009085 1.087426 -0.846030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999511 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228522989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680423481 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.400240 0.393695 0.540279 -0.038747 -0.085221 2 H 0.400240 0.462601 -0.018942 -0.054058 0.001977 -0.001515 3 H 0.393695 -0.018942 0.465166 -0.051098 -0.001298 0.002660 4 C 0.540279 -0.054058 -0.051098 5.279350 0.398170 0.277474 5 H -0.038747 0.001977 -0.001298 0.398170 0.446715 -0.032732 6 C -0.085221 -0.001515 0.002660 0.277474 -0.032732 5.451894 7 H -0.000123 0.001594 0.000062 -0.044267 0.001708 0.390348 8 H -0.001315 0.000265 -0.000060 -0.046700 0.001077 0.385055 9 C 0.002988 0.000022 -0.000073 -0.079922 -0.002079 0.235495 10 H 0.000156 0.000007 -0.000003 0.000213 0.000480 -0.043420 11 H 0.000064 0.000001 0.000001 -0.000954 0.001798 -0.047788 12 C -0.000070 0.000000 0.000000 0.004623 0.000011 -0.079922 13 H -0.000001 0.000000 0.000000 0.000011 0.000002 -0.002079 14 C 0.000000 0.000000 0.000000 -0.000070 -0.000001 0.002988 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 7 8 9 10 11 12 1 C -0.000123 -0.001315 0.002988 0.000156 0.000064 -0.000070 2 H 0.001594 0.000265 0.000022 0.000007 0.000001 0.000000 3 H 0.000062 -0.000060 -0.000073 -0.000003 0.000001 0.000000 4 C -0.044267 -0.046700 -0.079922 0.000213 -0.000954 0.004623 5 H 0.001708 0.001077 -0.002079 0.000480 0.001798 0.000011 6 C 0.390348 0.385055 0.235495 -0.043420 -0.047788 -0.079922 7 H 0.482023 -0.022764 -0.043420 -0.001327 0.003161 0.000213 8 H -0.022764 0.500974 -0.047788 0.003161 -0.001736 -0.000954 9 C -0.043420 -0.047788 5.451894 0.390349 0.385055 0.277474 10 H -0.001327 0.003161 0.390349 0.482023 -0.022764 -0.044267 11 H 0.003161 -0.001736 0.385055 -0.022764 0.500974 -0.046700 12 C 0.000213 -0.000954 0.277474 -0.044267 -0.046700 5.279350 13 H 0.000480 0.001798 -0.032732 0.001708 0.001077 0.398170 14 C 0.000156 0.000064 -0.085221 -0.000123 -0.001315 0.540279 15 H -0.000003 0.000001 0.002660 0.000062 -0.000060 -0.051098 16 H 0.000007 0.000001 -0.001515 0.001594 0.000265 -0.054058 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000011 -0.000070 0.000000 0.000000 5 H 0.000002 -0.000001 0.000000 0.000000 6 C -0.002079 0.002988 -0.000073 0.000022 7 H 0.000480 0.000156 -0.000003 0.000007 8 H 0.001798 0.000064 0.000001 0.000001 9 C -0.032732 -0.085221 0.002660 -0.001515 10 H 0.001708 -0.000123 0.000062 0.001594 11 H 0.001077 -0.001315 -0.000060 0.000265 12 C 0.398170 0.540279 -0.051098 -0.054058 13 H 0.446715 -0.038747 -0.001298 0.001977 14 C -0.038747 5.213507 0.393695 0.400240 15 H -0.001298 0.393695 0.465166 -0.018942 16 H 0.001977 0.400240 -0.018942 0.462601 Mulliken charges: 1 1 C -0.425453 2 H 0.207809 3 H 0.209889 4 C -0.223050 5 H 0.222919 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 H 0.222919 14 C -0.425453 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 4 C -0.000132 6 C 0.007886 9 C 0.007886 12 C -0.000132 14 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1747 XXXZ= -0.0001 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228522989D+02 E-N=-9.601092195325D+02 KE= 2.311245366806D+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 0.019386545 0.047522847 0.018149289 2 1 -0.003157378 -0.004006921 -0.001212043 3 1 -0.002063557 -0.004968719 -0.002224693 4 6 -0.007320742 -0.057304699 -0.019518986 5 1 0.002198502 0.004500118 0.000610839 6 6 -0.030464568 0.019769911 0.008158677 7 1 0.002457907 -0.008825058 0.000435077 8 1 0.006547056 0.002104323 -0.008919068 9 6 0.031533953 -0.015545837 -0.012224476 10 1 -0.004650926 0.000162744 0.007902820 11 1 -0.003406464 0.010300885 -0.003021565 12 6 -0.002947991 0.016743806 0.058560792 13 1 -0.001061826 -0.000010394 -0.004932516 14 6 -0.010493565 -0.012395975 -0.051960362 15 1 0.001211495 0.001603117 0.005464245 16 1 0.002231557 0.000349851 0.004731969 ------------------------------------------------------------------- Cartesian Forces: Max 0.058560792 RMS 0.018669684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847564 RMS 0.009129282 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241039D-02 EMin= 2.36824120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859796 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257177 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R8 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A8 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A12 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D2 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D3 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D4 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D7 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D8 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D9 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D10 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D15 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D16 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D17 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D18 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D19 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D23 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D24 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D25 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.165117 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.731501 0.264537 0.378432 2 1 0 -3.270548 -0.698679 0.274573 3 1 0 -4.775741 0.346477 0.145975 4 6 0 -3.037337 1.305407 0.781096 5 1 0 -3.525385 2.256432 0.884935 6 6 0 -1.550702 1.256756 1.114342 7 1 0 -1.298820 0.250029 1.421068 8 1 0 -0.980136 1.497199 0.222951 9 6 0 -1.159688 2.246010 2.244929 10 1 0 -1.726524 2.008691 3.135660 11 1 0 -1.414105 3.254339 1.934314 12 6 0 0.325178 2.190373 2.584899 13 1 0 0.998280 1.970301 1.777482 14 6 0 0.808467 2.398300 3.789312 15 1 0 1.863218 2.357876 3.981806 16 1 0 0.157618 2.611442 4.615154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072870 0.000000 3 H 1.072934 1.836980 0.000000 4 C 1.314311 2.080220 2.084460 0.000000 5 H 2.065592 3.028227 2.399454 1.073974 0.000000 6 C 2.506381 2.736203 3.488154 1.524304 2.225163 7 H 2.646741 2.470264 3.704611 2.132095 3.044779 8 H 3.018881 3.173410 3.966952 2.140184 2.737326 9 C 3.744899 4.124224 4.592350 2.559903 2.728775 10 H 3.829401 4.230801 4.582455 2.785105 2.891892 11 H 4.090233 4.671988 4.791077 2.786239 2.560180 12 C 5.003397 5.158824 5.947073 3.917062 4.209641 13 H 5.218985 5.254054 6.215943 4.209641 4.619747 14 C 6.066165 6.211524 6.976193 5.003397 5.218985 15 H 6.976192 7.031476 7.926860 5.947073 6.215943 16 H 6.211524 6.445919 7.031477 5.158824 5.254054 6 7 8 9 10 6 C 0.000000 7 H 1.082139 0.000000 8 H 1.085328 1.758544 0.000000 9 C 1.552335 2.163804 2.163643 0.000000 10 H 2.163804 2.493121 3.050015 1.082139 0.000000 11 H 2.163643 3.050015 2.490910 1.085328 1.758544 12 C 2.559903 2.785105 2.786239 1.524304 2.132095 13 H 2.728775 2.891892 2.560180 2.225163 3.044779 14 C 3.744899 3.829401 4.090233 2.506381 2.646741 15 H 4.592349 4.582455 4.791077 3.488154 3.704611 16 H 4.124224 4.230801 4.671988 2.736203 2.470264 11 12 13 14 15 11 H 0.000000 12 C 2.140185 0.000000 13 H 2.737326 1.073974 0.000000 14 C 3.018881 1.314311 2.065592 0.000000 15 H 3.966953 2.084460 2.399454 1.072934 0.000000 16 H 3.173411 2.080220 3.028227 1.072870 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 3.031428 -0.100163 -0.385759 2 1 0 3.052853 -1.033227 -0.914893 3 1 0 3.934433 0.478552 -0.356471 4 6 0 1.932579 0.317780 0.201834 5 1 0 1.936043 1.259862 0.717479 6 6 0 0.623218 -0.462639 0.206763 7 1 0 0.595454 -1.095147 -0.670841 8 1 0 0.591910 -1.095810 1.087700 9 6 0 -0.623218 0.462639 0.206762 10 1 0 -0.595454 1.095147 -0.670841 11 1 0 -0.591910 1.095811 1.087699 12 6 0 -1.932579 -0.317780 0.201834 13 1 0 -1.936043 -1.259862 0.717480 14 6 0 -3.031428 0.100163 -0.385759 15 1 0 -3.934433 -0.478553 -0.356472 16 1 0 -3.052853 1.033226 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799310 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483124337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 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 -0.000205429 0.001041854 0.001355486 2 1 -0.002097068 -0.002366941 -0.000838332 3 1 0.000002734 -0.002020955 -0.000829945 4 6 0.006054604 0.000490706 0.002457621 5 1 0.000891080 0.002798010 -0.000595247 6 6 -0.005628493 0.003206129 0.002955210 7 1 0.002725594 -0.001161364 -0.001170139 8 1 0.001308657 0.000136995 -0.000324913 9 6 0.005358020 -0.004274504 -0.001926841 10 1 -0.002558996 0.001819449 0.000536708 11 1 -0.001109971 0.000647740 -0.000430431 12 6 -0.006141617 -0.000834354 -0.002126844 13 1 0.000023758 0.000815539 -0.002882975 14 6 0.000125322 -0.001358317 -0.001050947 15 1 -0.000313410 0.000793842 0.002011145 16 1 0.001565215 0.000266170 0.002860443 ------------------------------------------------------------------- Cartesian Forces: Max 0.006141617 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004871727 RMS 0.001852889 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020265D-03 EMin= 2.34631015D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253937 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R8 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A8 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A12 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D2 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D3 0.00580 0.00019 0.00032 0.00301 0.00328 0.00907 D4 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D5 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D6 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D7 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D8 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D9 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D10 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D15 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D16 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D17 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D18 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D19 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D20 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D21 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D22 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D23 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D24 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D25 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.486562 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.730537 0.255944 0.471688 2 1 0 -3.333315 -0.741619 0.524092 3 1 0 -4.763097 0.342744 0.192298 4 6 0 -2.993224 1.312797 0.733491 5 1 0 -3.430459 2.295689 0.676689 6 6 0 -1.524536 1.271601 1.097692 7 1 0 -1.251500 0.268798 1.409786 8 1 0 -0.931285 1.516050 0.219006 9 6 0 -1.176316 2.268838 2.225317 10 1 0 -1.763261 2.031726 3.106702 11 1 0 -1.454048 3.270669 1.904395 12 6 0 0.297442 2.247667 2.570242 13 1 0 0.970440 2.196026 1.730669 14 6 0 0.782546 2.308317 3.790940 15 1 0 1.839096 2.316278 3.979119 16 1 0 0.144328 2.353965 4.654803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075018 0.000000 3 H 1.073207 1.824885 0.000000 4 C 1.314955 2.092878 2.089579 0.000000 5 H 2.071866 3.042690 2.413411 1.077254 0.000000 6 C 2.507962 2.766541 3.488665 1.513732 2.204210 7 H 2.650626 2.477771 3.717399 2.140307 3.064895 8 H 3.080183 3.310574 4.007511 2.134854 2.657665 9 C 3.694726 4.075495 4.550604 2.537856 2.734982 10 H 3.737228 4.101998 4.510590 2.767996 2.958748 11 H 4.040249 4.640618 4.738546 2.751971 2.522707 12 C 4.959385 5.128836 5.906979 3.882798 4.181518 13 H 5.239096 5.348634 6.218897 4.181518 4.526446 14 C 5.966371 6.075748 6.896945 4.959385 5.239096 15 H 6.896945 6.931218 7.862811 5.906979 6.218897 16 H 6.075748 6.224099 6.931217 5.128836 5.348634 6 7 8 9 10 6 C 0.000000 7 H 1.085157 0.000000 8 H 1.088022 1.753891 0.000000 9 C 1.545082 2.161227 2.156852 0.000000 10 H 2.161227 2.499868 3.049081 1.085157 0.000000 11 H 2.156852 3.049081 2.488474 1.088022 1.753891 12 C 2.537856 2.767996 2.751970 1.513732 2.140307 13 H 2.734982 2.958748 2.522706 2.204210 3.064895 14 C 3.694726 3.737228 4.040249 2.507962 2.650626 15 H 4.550604 4.510591 4.738547 3.488665 3.717399 16 H 4.075495 4.101998 4.640618 2.766541 2.477771 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.657665 1.077254 0.000000 14 C 3.080183 1.314955 2.071866 0.000000 15 H 4.007511 2.089579 2.413411 1.073207 0.000000 16 H 3.310574 2.092878 3.042690 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.982212 -0.076210 -0.455878 2 1 0 2.974296 -0.915650 -1.127401 3 1 0 3.903110 0.470828 -0.389031 4 6 0 1.923601 0.262277 0.246886 5 1 0 1.969623 1.114793 0.903829 6 6 0 0.604803 -0.480659 0.232758 7 1 0 0.553229 -1.120836 -0.641930 8 1 0 0.544482 -1.118779 1.111938 9 6 0 -0.604803 0.480659 0.232759 10 1 0 -0.553229 1.120836 -0.641930 11 1 0 -0.544482 1.118778 1.111938 12 6 0 -1.923601 -0.262278 0.246885 13 1 0 -1.969623 -1.114793 0.903829 14 6 0 -2.982212 0.076210 -0.455878 15 1 0 -3.903110 -0.470827 -0.389031 16 1 0 -2.974296 0.915650 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937525 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453771576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002298 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 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 -0.001059332 -0.001288193 0.000733455 2 1 -0.000061154 0.000302197 -0.000129676 3 1 -0.000242182 -0.000101139 0.000346390 4 6 0.002413848 0.001378482 -0.000417738 5 1 0.000222640 -0.000070031 -0.000974725 6 6 -0.001163579 -0.001779877 0.000403756 7 1 0.000301160 0.000398418 -0.001019642 8 1 -0.000209919 0.000368762 0.000289003 9 6 0.000537048 -0.000694890 0.001978291 10 1 0.000069223 0.001064579 -0.000388565 11 1 0.000219452 -0.000331146 -0.000325206 12 6 -0.001805486 0.001024540 -0.001895258 13 1 0.000012534 0.000998943 0.000080591 14 6 0.000483865 -0.000984790 0.001454474 15 1 0.000116050 -0.000397114 0.000133165 16 1 0.000165833 0.000111259 -0.000268316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413848 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448641 RMS 0.000506107 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35699030D-03 EMin= 1.28323452D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709835 RMS(Int)= 0.03593911 Iteration 2 RMS(Cart)= 0.06572687 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318543 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R8 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A8 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A12 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D2 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D3 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D4 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D5 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D6 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D7 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D8 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D9 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D10 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D15 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D16 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D17 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D18 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D19 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D20 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D24 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D25 1.74984 0.00080 0.12740 0.16293 0.29035 2.04018 D26 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.850888 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.719331 0.261353 0.641923 2 1 0 -3.394056 -0.708349 0.973868 3 1 0 -4.743784 0.324925 0.326873 4 6 0 -2.919332 1.306748 0.631526 5 1 0 -3.295138 2.263995 0.306518 6 6 0 -1.474825 1.302398 1.056458 7 1 0 -1.178284 0.311780 1.386511 8 1 0 -0.850927 1.554006 0.200153 9 6 0 -1.204897 2.321505 2.186212 10 1 0 -1.815130 2.073063 3.048817 11 1 0 -1.514960 3.309521 1.849317 12 6 0 0.251733 2.365045 2.565048 13 1 0 0.926404 2.588288 1.753774 14 6 0 0.731758 2.146560 3.771199 15 1 0 1.783546 2.190958 3.982321 16 1 0 0.099499 1.903694 4.606410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.073686 1.818797 0.000000 4 C 1.316418 2.098375 2.094138 0.000000 5 H 2.074370 3.047945 2.420534 1.078510 0.000000 6 C 2.508669 2.780895 3.489103 1.505718 2.191032 7 H 2.648372 2.473982 3.719650 2.142711 3.075484 8 H 3.177082 3.490615 4.084242 2.127326 2.547463 9 C 3.598810 3.929658 4.468466 2.527066 2.811701 10 H 3.563904 3.812436 4.363711 2.765826 3.122031 11 H 3.950744 4.521139 4.653058 2.732467 2.577282 12 C 4.888075 5.026866 5.841807 3.861885 4.206122 13 H 5.313538 5.490213 6.269760 4.206122 4.474498 14 C 5.758347 5.744380 6.720364 4.888075 5.313538 15 H 6.720363 6.653144 7.710409 5.841807 6.269760 16 H 5.744380 5.676536 6.653145 5.026866 5.490213 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 H 1.088951 1.748637 0.000000 9 C 1.545245 2.163151 2.158420 0.000000 10 H 2.163151 2.504186 3.051883 1.085447 0.000000 11 H 2.158420 3.051883 2.498502 1.088951 1.748637 12 C 2.527066 2.765826 2.732467 1.505718 2.142711 13 H 2.811701 3.122031 2.577282 2.191032 3.075484 14 C 3.598809 3.563904 3.950744 2.508669 2.648372 15 H 4.468466 4.363711 4.653058 3.489103 3.719650 16 H 3.929658 3.812436 4.521138 2.780895 2.473982 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 H 2.547463 1.078510 0.000000 14 C 3.177082 1.316418 2.074370 0.000000 15 H 4.084242 2.094138 2.420534 1.073686 0.000000 16 H 3.490615 2.098375 3.047945 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.879057 0.572069 -0.025945 2 1 0 2.758927 1.427466 -0.666397 3 1 0 3.825883 0.495902 0.474574 4 6 0 1.925567 -0.319525 0.143979 5 1 0 2.085300 -1.152294 0.810436 6 6 0 0.573476 -0.285742 -0.517756 7 1 0 0.483463 0.588344 -1.154989 8 1 0 0.468412 -1.160226 -1.158110 9 6 0 -0.573476 -0.285743 0.517756 10 1 0 -0.483463 0.588343 1.154990 11 1 0 -0.468412 -1.160226 1.158110 12 6 0 -1.925567 -0.319525 -0.143979 13 1 0 -2.085300 -1.152294 -0.810437 14 6 0 -2.879057 0.572069 0.025945 15 1 0 -3.825883 0.495902 -0.474574 16 1 0 -2.758927 1.427466 0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129475 1.3832624 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139741147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 -0.003476 0.003476 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692267176 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 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 -0.000706401 -0.000775166 0.001334912 2 1 0.001331941 0.000800418 -0.000566268 3 1 0.000224488 0.001019750 -0.000150120 4 6 -0.002277086 0.001042164 -0.000338913 5 1 -0.000183584 -0.001229025 -0.000690004 6 6 0.002841506 -0.003704535 -0.002191600 7 1 -0.000956340 0.000801805 0.000199312 8 1 -0.000327492 0.000556375 0.000842635 9 6 -0.003064232 0.002824820 0.003038430 10 1 0.001049914 -0.000432225 -0.000555054 11 1 0.000241588 -0.000895583 -0.000516140 12 6 0.002478528 -0.000246614 -0.000426931 13 1 0.000028080 0.000614837 0.001281236 14 6 0.000136911 -0.001474421 0.000830322 15 1 0.000086110 0.000207142 -0.001030774 16 1 -0.000903929 0.000890258 -0.001061041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704535 RMS 0.001361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131323 RMS 0.000775751 Search for a local minimum. Step number 4 out of a maximum of 78 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503122D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733646 RMS(Int)= 0.00574838 Iteration 2 RMS(Cart)= 0.00786838 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R8 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A8 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A12 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 D2 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D3 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D4 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D5 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D6 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D7 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D8 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D9 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D10 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00732 0.01528 -3.07797 D14 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D15 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D16 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D17 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D18 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D19 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14131 0.00030 0.08091 0.05859 0.13948 -2.00184 D22 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D24 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D25 2.04018 0.00046 0.08178 0.05811 0.13988 2.18006 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.389357 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.715825 0.285237 0.727249 2 1 0 -3.412012 -0.641071 1.179907 3 1 0 -4.730496 0.330288 0.379580 4 6 0 -2.887475 1.297867 0.588272 5 1 0 -3.228581 2.204765 0.116454 6 6 0 -1.450489 1.308774 1.042963 7 1 0 -1.156497 0.326023 1.393976 8 1 0 -0.805800 1.561554 0.203791 9 6 0 -1.222739 2.340775 2.175020 10 1 0 -1.833719 2.071452 3.029191 11 1 0 -1.556152 3.317517 1.830717 12 6 0 0.230260 2.414936 2.568827 13 1 0 0.895602 2.788749 1.807898 14 6 0 0.713661 2.065045 3.741344 15 1 0 1.759572 2.143393 3.970239 16 1 0 0.082964 1.700185 4.531500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074824 0.000000 3 H 1.073527 1.822762 0.000000 4 C 1.315636 2.093956 2.092006 0.000000 5 H 2.072454 3.043577 2.416330 1.077696 0.000000 6 C 2.505803 2.769155 3.486539 1.507246 2.196094 7 H 2.645061 2.463422 3.715170 2.142411 3.074942 8 H 3.220441 3.549183 4.117057 2.133243 2.508230 9 C 3.540728 3.830740 4.423802 2.525227 2.877428 10 H 3.468692 3.642614 4.294579 2.768921 3.232252 11 H 3.882853 4.420202 4.594104 2.719388 2.640820 12 C 4.847536 4.953223 5.809273 3.858848 4.245219 13 H 5.357297 5.541983 6.303737 4.245219 4.495654 14 C 5.645603 5.559245 6.629456 4.847536 5.357297 15 H 6.629457 6.502651 7.635520 5.809274 6.303737 16 H 5.559245 5.378617 6.502650 4.953223 5.541982 6 7 8 9 10 6 C 0.000000 7 H 1.084177 0.000000 8 H 1.087995 1.751018 0.000000 9 C 1.548692 2.161861 2.160270 0.000000 10 H 2.161861 2.485776 3.049508 1.084177 0.000000 11 H 2.160270 3.049508 2.508649 1.087995 1.751018 12 C 2.525227 2.768921 2.719388 1.507246 2.142411 13 H 2.877429 3.232253 2.640821 2.196094 3.074942 14 C 3.540728 3.468692 3.882853 2.505803 2.645061 15 H 4.423802 4.294581 4.594105 3.486539 3.715170 16 H 3.830741 3.642615 4.420202 2.769155 2.463421 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 H 2.508230 1.077696 0.000000 14 C 3.220441 1.315636 2.072454 0.000000 15 H 4.117056 2.092006 2.416330 1.073527 0.000000 16 H 3.549183 2.093956 3.043577 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.822791 0.614108 0.007903 2 1 0 2.636288 1.524953 -0.531380 3 1 0 3.789021 0.527060 0.467558 4 6 0 1.927620 -0.347072 0.083408 5 1 0 2.159730 -1.250539 0.623132 6 6 0 0.555723 -0.302451 -0.539244 7 1 0 0.449211 0.580816 -1.158870 8 1 0 0.420034 -1.169808 -1.181905 9 6 0 -0.555722 -0.302450 0.539244 10 1 0 -0.449211 0.580817 1.158869 11 1 0 -0.420034 -1.169806 1.181906 12 6 0 -1.927620 -0.347072 -0.083408 13 1 0 -2.159731 -1.250540 -0.623130 14 6 0 -2.822791 0.614109 -0.007904 15 1 0 -3.789022 0.527059 -0.467556 16 1 0 -2.636288 1.524954 0.531379 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002211 1.4220081 1.3773744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721848466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002533 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692525850 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283572 -0.001296997 -0.000635743 2 1 0.000301003 0.000424960 0.000375314 3 1 -0.000096902 0.000538186 0.000533111 4 6 -0.000177458 0.000516017 -0.002130819 5 1 -0.000293520 -0.000161480 0.000803177 6 6 0.000998463 -0.001461086 -0.000954984 7 1 -0.000409705 0.000289311 0.000224204 8 1 -0.000540322 -0.000015687 0.000441527 9 6 -0.001072005 0.001170541 0.001234533 10 1 0.000402014 -0.000319678 -0.000194976 11 1 0.000393464 -0.000564510 0.000116953 12 6 0.000818970 0.002018169 -0.000308263 13 1 0.000036905 -0.000852245 0.000172492 14 6 0.000091027 0.000536725 0.001367747 15 1 0.000097045 -0.000537762 -0.000533633 16 1 -0.000265406 -0.000284463 -0.000510639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002130819 RMS 0.000752515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833918 RMS 0.000448556 Search for a local minimum. Step number 5 out of a maximum of 78 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 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23012162D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280147 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R8 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A8 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A12 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 D2 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D3 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D4 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D5 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D6 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D7 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D8 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D9 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D10 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D15 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D16 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D17 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D18 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D19 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D20 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D22 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D23 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D24 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D25 2.18006 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.050750 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.707836 0.281455 0.730697 2 1 0 -3.394900 -0.639365 1.188018 3 1 0 -4.729968 0.328383 0.406436 4 6 0 -2.883920 1.296545 0.579330 5 1 0 -3.236194 2.205703 0.121495 6 6 0 -1.445793 1.312969 1.036424 7 1 0 -1.151920 0.332367 1.391986 8 1 0 -0.800153 1.567260 0.199745 9 6 0 -1.224466 2.348315 2.170266 10 1 0 -1.835900 2.074571 3.022074 11 1 0 -1.558994 3.322894 1.824096 12 6 0 0.228787 2.424482 2.569854 13 1 0 0.901729 2.781940 1.808506 14 6 0 0.704381 2.063726 3.742808 15 1 0 1.752019 2.117544 3.970095 16 1 0 0.065403 1.696702 4.525101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074700 0.000000 3 H 1.073360 1.824778 0.000000 4 C 1.316114 2.092689 2.091679 0.000000 5 H 2.072753 3.042544 2.415964 1.077163 0.000000 6 C 2.504861 2.762899 3.485987 1.509111 2.199911 7 H 2.640569 2.452922 3.711301 2.142399 3.076968 8 H 3.223325 3.546631 4.125650 2.135289 2.519530 9 C 3.537145 3.821234 4.413589 2.528060 2.874865 10 H 3.459742 3.627629 4.273917 2.769597 3.223565 11 H 3.881159 4.413009 4.586059 2.722308 2.638175 12 C 4.844797 4.942442 5.802005 3.863078 4.248343 13 H 5.353708 5.527329 6.300933 4.248343 4.505604 14 C 5.631781 5.535138 6.608702 4.844797 5.353708 15 H 6.608702 6.467710 7.610317 5.802005 6.300934 16 H 5.535138 5.344813 6.467711 4.942442 5.527329 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.086989 1.752181 0.000000 9 C 1.551298 2.162181 2.161721 0.000000 10 H 2.162181 2.481993 3.048881 1.083681 0.000000 11 H 2.161721 3.048881 2.509303 1.086989 1.752181 12 C 2.528060 2.769597 2.722308 1.509111 2.142399 13 H 2.874865 3.223565 2.638174 2.199911 3.076968 14 C 3.537145 3.459742 3.881159 2.504861 2.640569 15 H 4.413589 4.273916 4.586059 3.485987 3.711301 16 H 3.821234 3.627629 4.413008 2.762899 2.452922 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 H 2.519530 1.077163 0.000000 14 C 3.223325 1.316114 2.072753 0.000000 15 H 4.125650 2.091679 2.415964 1.073360 0.000000 16 H 3.546631 2.092689 3.042544 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.815884 0.619986 0.006152 2 1 0 2.618706 1.528485 -0.533042 3 1 0 3.774208 0.548915 0.484343 4 6 0 1.929942 -0.350595 0.078521 5 1 0 2.161870 -1.244121 0.633589 6 6 0 0.554924 -0.308450 -0.541932 7 1 0 0.446193 0.576419 -1.158009 8 1 0 0.417514 -1.175347 -1.183145 9 6 0 -0.554924 -0.308450 0.541932 10 1 0 -0.446193 0.576419 1.158009 11 1 0 -0.417514 -1.175347 1.183145 12 6 0 -1.929942 -0.350595 -0.078521 13 1 0 -2.161870 -1.244120 -0.633590 14 6 0 -2.815884 0.619986 -0.006152 15 1 0 -3.774207 0.548915 -0.484343 16 1 0 -2.618706 1.528485 0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517460 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581623039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 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 -0.000066962 0.000020988 0.000276207 2 1 0.000072032 0.000032699 -0.000173306 3 1 0.000039745 -0.000092758 -0.000230478 4 6 -0.000135534 0.000266658 0.000711814 5 1 0.000134781 -0.000148547 -0.000151719 6 6 0.000227538 -0.000462393 -0.000875136 7 1 -0.000111482 0.000006153 -0.000016856 8 1 -0.000016594 -0.000048080 0.000055398 9 6 -0.000116229 0.000902073 0.000451968 10 1 0.000109995 -0.000012025 0.000022509 11 1 -0.000010279 -0.000058024 0.000046729 12 6 0.000020363 -0.000721695 -0.000273927 13 1 -0.000126744 0.000180348 0.000121159 14 6 0.000000370 -0.000284086 -0.000023003 15 1 -0.000004352 0.000232586 0.000095912 16 1 -0.000016647 0.000186104 -0.000037273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902073 RMS 0.000280639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558695 RMS 0.000130255 Search for a local minimum. Step number 6 out of a maximum of 78 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20964544D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599658 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R8 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A8 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A12 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 D2 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D3 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D4 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D5 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D6 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D7 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D8 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D9 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D10 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D15 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D16 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D17 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D18 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D19 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D20 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D23 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D24 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D25 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.055387 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708528 0.276651 0.722920 2 1 0 -3.387065 -0.651037 1.159714 3 1 0 -4.731200 0.321855 0.400026 4 6 0 -2.891754 1.300030 0.588797 5 1 0 -3.250130 2.214387 0.146736 6 6 0 -1.450353 1.314193 1.035551 7 1 0 -1.156631 0.332274 1.387418 8 1 0 -0.810350 1.568307 0.194685 9 6 0 -1.219674 2.348005 2.170258 10 1 0 -1.830398 2.077789 3.023633 11 1 0 -1.547949 3.325198 1.825930 12 6 0 0.234684 2.413351 2.567747 13 1 0 0.910797 2.754027 1.801775 14 6 0 0.705710 2.071047 3.748160 15 1 0 1.753081 2.123399 3.977153 16 1 0 0.062033 1.726012 4.536427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073389 1.824923 0.000000 4 C 1.316212 2.092354 2.091895 0.000000 5 H 2.072905 3.042291 2.416485 1.076987 0.000000 6 C 2.504713 2.761957 3.486056 1.509114 2.199896 7 H 2.637581 2.448181 3.708450 2.141261 3.076424 8 H 3.216651 3.535001 4.119330 2.135308 2.524331 9 C 3.546785 3.835758 4.423779 2.528858 2.869713 10 H 3.473435 3.652931 4.287339 2.767637 3.211049 11 H 3.895943 4.431325 4.602865 2.727199 2.636478 12 C 4.849515 4.948748 5.808044 3.863980 4.247919 13 H 5.351587 5.520718 6.301785 4.247919 4.510397 14 C 5.644239 5.555233 6.620399 4.849515 5.351587 15 H 6.620399 6.485103 7.621503 5.808044 6.301785 16 H 5.555233 5.380412 6.485103 4.948748 5.520718 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086845 1.752227 0.000000 9 C 1.552270 2.163327 2.162953 0.000000 10 H 2.163327 2.485555 3.050085 1.083627 0.000000 11 H 2.162953 3.050085 2.508322 1.086845 1.752227 12 C 2.528858 2.767637 2.727199 1.509114 2.141261 13 H 2.869713 3.211049 2.636478 2.199896 3.076424 14 C 3.546785 3.473435 3.895943 2.504713 2.637581 15 H 4.423779 4.287339 4.602865 3.486056 3.708450 16 H 3.835758 3.652931 4.431325 2.761957 2.448181 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 H 2.524331 1.076987 0.000000 14 C 3.216651 1.316212 2.072905 0.000000 15 H 4.119330 2.091895 2.416485 1.073389 0.000000 16 H 3.535001 2.092354 3.042291 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.822119 0.617563 0.000835 2 1 0 2.631687 1.515397 -0.558060 3 1 0 3.780484 0.548743 0.479336 4 6 0 1.929851 -0.345847 0.090893 5 1 0 2.156211 -1.231201 0.660814 6 6 0 0.558791 -0.309741 -0.538645 7 1 0 0.452832 0.573568 -1.157341 8 1 0 0.428354 -1.178357 -1.178742 9 6 0 -0.558791 -0.309741 0.538645 10 1 0 -0.452832 0.573568 1.157341 11 1 0 -0.428354 -1.178357 1.178742 12 6 0 -1.929851 -0.345847 -0.090893 13 1 0 -2.156211 -1.231201 -0.660814 14 6 0 -2.822119 0.617563 -0.000835 15 1 0 -3.780484 0.548743 -0.479336 16 1 0 -2.631687 1.515397 0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161088 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745560950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000393 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 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 0.000063757 0.000129779 0.000004643 2 1 -0.000010702 -0.000001449 -0.000001844 3 1 0.000006607 -0.000012135 -0.000008587 4 6 0.000040559 -0.000134128 0.000065490 5 1 0.000012280 0.000031294 -0.000016032 6 6 -0.000195708 -0.000085189 -0.000074864 7 1 0.000023516 0.000019630 0.000043156 8 1 0.000029845 0.000074934 0.000003807 9 6 0.000179766 0.000022216 0.000135479 10 1 -0.000027575 -0.000035661 -0.000027725 11 1 -0.000009795 0.000004264 -0.000080039 12 6 -0.000088099 -0.000053639 0.000115263 13 1 0.000000396 0.000018772 -0.000032164 14 6 -0.000027775 0.000012318 -0.000141448 15 1 -0.000007167 0.000009936 0.000010714 16 1 0.000010094 -0.000000940 0.000004151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195708 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127958 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42028968D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331405 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R8 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A8 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A12 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D2 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D3 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D4 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D5 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D6 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D7 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D8 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D9 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D10 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D15 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D16 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D17 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D18 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D19 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D23 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D24 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D25 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011316 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708889 0.278076 0.723979 2 1 0 -3.389693 -0.648606 1.164549 3 1 0 -4.730952 0.323722 0.399227 4 6 0 -2.890242 1.299478 0.587370 5 1 0 -3.246416 2.212895 0.141513 6 6 0 -1.449753 1.313245 1.036272 7 1 0 -1.156420 0.331552 1.389100 8 1 0 -0.808335 1.567495 0.196476 9 6 0 -1.220653 2.347456 2.170978 10 1 0 -1.831191 2.076214 3.024164 11 1 0 -1.550478 3.323975 1.826098 12 6 0 0.233479 2.415112 2.568009 13 1 0 0.908221 2.760016 1.802670 14 6 0 0.706151 2.069938 3.746797 15 1 0 1.753519 2.124244 3.975342 16 1 0 0.063927 1.720680 4.534385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 6.619485 6.483971 7.620947 5.807160 6.301226 16 H 5.552876 5.375575 6.483971 4.948075 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.163176 2.484471 3.049729 1.083630 0.000000 11 H 2.162639 3.049729 2.508320 1.086884 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 H 2.870636 3.214221 2.636006 2.199537 3.076363 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 15 H 4.422307 4.286039 4.599227 3.485864 3.709069 16 H 3.833278 3.648526 4.427388 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 4.120073 2.091820 2.416451 1.073388 0.000000 16 H 3.537185 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.821381 0.617345 0.002066 2 1 0 2.630297 1.517448 -0.552937 3 1 0 3.780194 0.546835 0.479420 4 6 0 1.929622 -0.346696 0.088656 5 1 0 2.156676 -1.234369 0.654750 6 6 0 0.558159 -0.308680 -0.539322 7 1 0 0.451828 0.575194 -1.157152 8 1 0 0.425907 -1.176917 -1.179627 9 6 0 -0.558159 -0.308680 0.539322 10 1 0 -0.451828 0.575194 1.157152 11 1 0 -0.425907 -1.176917 1.179627 12 6 0 -1.929622 -0.346696 -0.088656 13 1 0 -2.156676 -1.234369 -0.654750 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Work\3rd year\Computational Laboratories\anti15hexadieneHF321Gopti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 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 -0.000023369 -0.000009155 -0.000006210 2 1 -0.000000640 -0.000005443 0.000000095 3 1 0.000000751 -0.000000958 0.000004752 4 6 0.000026729 0.000001792 0.000013517 5 1 0.000002177 0.000005838 -0.000006581 6 6 -0.000036264 -0.000042461 -0.000054030 7 1 0.000007449 0.000010179 0.000002463 8 1 0.000005144 0.000005349 0.000005040 9 6 0.000036357 0.000042828 0.000053677 10 1 -0.000004983 -0.000000439 -0.000011838 11 1 -0.000004686 -0.000003540 -0.000006781 12 6 -0.000027861 -0.000006269 -0.000009214 13 1 0.000001060 0.000006947 -0.000005723 14 6 0.000021054 0.000000027 0.000015008 15 1 -0.000002109 -0.000004412 0.000000413 16 1 -0.000000809 -0.000000283 0.000005413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054030 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 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 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37405575D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045916 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A8 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A12 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D2 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D3 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D4 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D5 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D6 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D7 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D8 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D9 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D10 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D15 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D16 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D17 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D18 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D19 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D23 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D24 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D25 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001553 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090906D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3308 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3056 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6125 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7752 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9561 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0232 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2138 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1468 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0181 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4214 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1563 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.0091 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.6059 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8164 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 61.1685 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.9854 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -60.7638 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.9177 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1685 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9177 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.9284 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.9854 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8164 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0091 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6059 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4214 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.708889 0.278076 0.723979 2 1 0 -3.389693 -0.648606 1.164549 3 1 0 -4.730952 0.323722 0.399227 4 6 0 -2.890242 1.299478 0.587370 5 1 0 -3.246416 2.212895 0.141513 6 6 0 -1.449753 1.313245 1.036272 7 1 0 -1.156420 0.331552 1.389100 8 1 0 -0.808335 1.567495 0.196476 9 6 0 -1.220653 2.347456 2.170978 10 1 0 -1.831191 2.076214 3.024164 11 1 0 -1.550478 3.323975 1.826098 12 6 0 0.233479 2.415112 2.568009 13 1 0 0.908221 2.760016 1.802670 14 6 0 0.706151 2.069938 3.746797 15 1 0 1.753519 2.124244 3.975342 16 1 0 0.063927 1.720680 4.534385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073388 1.824860 0.000000 4 C 1.316095 2.092276 2.091820 0.000000 5 H 2.072842 3.042256 2.416451 1.077023 0.000000 6 C 2.504555 2.762007 3.485864 1.508878 2.199537 7 H 2.638246 2.449213 3.709069 2.141446 3.076363 8 H 3.217774 3.537185 4.120073 2.135174 2.522658 9 C 3.545060 3.833278 4.422307 2.528556 2.870636 10 H 3.471296 3.648526 4.286039 2.768189 3.214221 11 H 3.892416 4.427388 4.599227 2.725436 2.636006 12 C 4.848673 4.948075 5.807160 3.863315 4.247169 13 H 5.351756 5.522496 6.301226 4.247169 4.507748 14 C 5.642763 5.552876 6.619485 4.848673 5.351756 15 H 6.619485 6.483971 7.620947 5.807160 6.301226 16 H 5.552876 5.375575 6.483971 4.948075 5.522496 6 7 8 9 10 6 C 0.000000 7 H 1.083630 0.000000 8 H 1.086884 1.752447 0.000000 9 C 1.552300 2.163176 2.162639 0.000000 10 H 2.163176 2.484471 3.049729 1.083630 0.000000 11 H 2.162639 3.049729 2.508320 1.086884 1.752447 12 C 2.528556 2.768189 2.725436 1.508878 2.141446 13 H 2.870636 3.214221 2.636006 2.199537 3.076363 14 C 3.545060 3.471296 3.892416 2.504555 2.638246 15 H 4.422307 4.286039 4.599227 3.485864 3.709069 16 H 3.833278 3.648526 4.427388 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 4.120073 2.091820 2.416451 1.073388 0.000000 16 H 3.537185 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 2.821381 0.617345 0.002066 2 1 0 2.630297 1.517448 -0.552937 3 1 0 3.780194 0.546835 0.479420 4 6 0 1.929622 -0.346696 0.088656 5 1 0 2.156676 -1.234369 0.654750 6 6 0 0.558159 -0.308680 -0.539322 7 1 0 0.451828 0.575194 -1.157152 8 1 0 0.425907 -1.176917 -1.179627 9 6 0 -0.558159 -0.308680 0.539322 10 1 0 -0.451828 0.575194 1.157152 11 1 0 -0.425907 -1.176917 1.179627 12 6 0 -1.929622 -0.346696 -0.088656 13 1 0 -2.156676 -1.234369 -0.654750 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.399774 0.396082 0.545288 -0.040748 -0.079776 2 H 0.399774 0.468200 -0.021613 -0.054735 0.002314 -0.001871 3 H 0.396082 -0.021613 0.466465 -0.051328 -0.002132 0.002631 4 C 0.545288 -0.054735 -0.051328 5.269494 0.397885 0.272591 5 H -0.040748 0.002314 -0.002132 0.397885 0.460062 -0.040288 6 C -0.079776 -0.001871 0.002631 0.272591 -0.040288 5.464907 7 H 0.001737 0.002201 0.000057 -0.047386 0.002134 0.389223 8 H 0.000964 0.000058 -0.000062 -0.048110 -0.000486 0.385503 9 C 0.000823 0.000055 -0.000068 -0.081859 -0.000070 0.233633 10 H 0.000842 0.000054 -0.000009 0.000413 0.000191 -0.042666 11 H 0.000192 0.000004 0.000000 0.000337 0.001577 -0.050094 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081859 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000823 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 16 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 7 8 9 10 11 12 1 C 0.001737 0.000964 0.000823 0.000842 0.000192 -0.000035 2 H 0.002201 0.000058 0.000055 0.000054 0.000004 -0.000002 3 H 0.000057 -0.000062 -0.000068 -0.000009 0.000000 0.000001 4 C -0.047386 -0.048110 -0.081859 0.000413 0.000337 0.004570 5 H 0.002134 -0.000486 -0.000070 0.000191 0.001577 -0.000063 6 C 0.389223 0.385503 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.488041 -0.022514 -0.042666 -0.001121 0.003074 0.000413 8 H -0.022514 0.512173 -0.050094 0.003074 -0.000965 0.000337 9 C -0.042666 -0.050094 5.464907 0.389223 0.385503 0.272591 10 H -0.001121 0.003074 0.389223 0.488041 -0.022514 -0.047386 11 H 0.003074 -0.000965 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000413 0.000337 0.272591 -0.047386 -0.048110 5.269494 13 H 0.000191 0.001577 -0.040288 0.002134 -0.000486 0.397885 14 C 0.000842 0.000192 -0.079776 0.001737 0.000964 0.545288 15 H -0.000009 0.000000 0.002631 0.000057 -0.000062 -0.051328 16 H 0.000054 0.000004 -0.001871 0.002201 0.000058 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 0.000001 -0.000002 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000823 -0.000068 0.000055 7 H 0.000191 0.000842 -0.000009 0.000054 8 H 0.001577 0.000192 0.000000 0.000004 9 C -0.040288 -0.079776 0.002631 -0.001871 10 H 0.002134 0.001737 0.000057 0.002201 11 H -0.000486 0.000964 -0.000062 0.000058 12 C 0.397885 0.545288 -0.051328 -0.054735 13 H 0.460062 -0.040748 -0.002132 0.002314 14 C -0.040748 5.194367 0.396082 0.399774 15 H -0.002132 0.396082 0.466465 -0.021613 16 H 0.002314 0.399774 -0.021613 0.468200 Mulliken charges: 1 1 C -0.419508 2 H 0.205563 3 H 0.209976 4 C -0.207061 5 H 0.219624 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 H 0.219624 14 C -0.419508 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 4 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000 N-N= 2.132979187566D+02 E-N=-9.647767096337D+02 KE= 2.312831321537D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|SFL10|05-Feb-2014| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-3.708 888681,0.2780761531,0.7239794203|H,-3.3896931154,-0.6486064737,1.16454 86602|H,-4.7309517539,0.3237219531,0.3992267795|C,-2.8902421431,1.2994 781557,0.5873702559|H,-3.2464160124,2.2128950278,0.141513236|C,-1.4497 526278,1.3132450008,1.036272234|H,-1.1564195274,0.3315516449,1.3890998 487|H,-0.808335096,1.567494532,0.1964756365|C,-1.2206534914,2.34745559 81,2.1709783676|H,-1.8311910476,2.0762136286,3.0241636728|H,-1.5504783 378,3.3239752945,1.8260980221|C,0.2334792405,2.4151121963,2.5680087675 |H,0.9082208721,2.7600155696,1.8026695724|C,0.7061510183,2.0699381938, 3.7467973687|H,1.753518747,2.1242440659,3.9753415767|H,0.0639266959,1. 7206799995,4.534385071||Version=EM64W-G09RevD.01|State=1-A|HF=-231.692 6024|RMSD=2.500e-009|RMSF=1.824e-005|Dipole=0.0142688,0.0563609,-0.054 2502|Quadrupole=0.8098082,-0.3683127,-0.4414955,0.1963213,0.0498471,-1 .7810548|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 16:37:27 2014.