Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-350.inp" -scrdir="/Users/pah111/Documents/Physical computational/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 375. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=Hexadiene_3-21G.chk -------------------------------- # 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; ------------- 1,5 hexadiene ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38724 0.88615 -0.1145 H -0.45648 0.25318 -0.29442 C 0.57544 1.54489 1.26472 H 0.08566 2.49615 1.27547 H 1.61954 1.67912 1.45639 C -0.03417 0.64132 2.35264 H 0.45562 -0.30994 2.3419 H -1.07827 0.50709 2.16097 C 0.15403 1.30006 3.73186 H 0.18429 2.36633 3.81583 C 1.29024 1.10816 -1.10033 H 2.13396 1.74113 -0.92041 H 1.15948 0.65047 -2.05862 C 0.28132 0.52927 4.83922 H 0.25106 -0.537 4.75525 H 0.41208 0.98696 5.79751 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(6,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 30.0 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 90.0 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0001 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) -179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) -60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) -60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) 60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,9,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 150.0 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -30.0 estimate D2E/DX2 ! ! D24 D(8,6,9,10) -90.0 estimate D2E/DX2 ! ! D25 D(8,6,9,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,9,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(6,9,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.0002 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 0.387242 0.886153 -0.114496 2 1 0 -0.456482 0.253177 -0.294416 3 6 0 0.575440 1.544888 1.264725 4 1 0 0.085657 2.496150 1.275465 5 1 0 1.619541 1.679121 1.456387 6 6 0 -0.034166 0.641324 2.352636 7 1 0 0.455616 -0.309937 2.341895 8 1 0 -1.078267 0.507091 2.160973 9 6 0 0.154032 1.300059 3.731857 10 1 0 0.184291 2.366329 3.815828 11 6 0 1.290239 1.108157 -1.100334 12 1 0 2.133962 1.741135 -0.920415 13 1 0 1.159478 0.650465 -2.058624 14 6 0 0.281321 0.529269 4.839217 15 1 0 0.251063 -0.537002 4.755245 16 1 0 0.412079 0.986962 5.797507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.790944 1.070000 0.000000 5 H 2.148263 3.067328 1.070000 1.747303 0.000000 6 C 2.514809 2.708485 1.540000 2.148263 2.148263 7 H 2.732978 2.845902 2.148263 3.024610 2.468846 8 H 2.732978 2.545589 2.148263 2.468846 3.024610 9 C 3.875582 4.204707 2.514809 2.732978 2.732978 10 H 4.204707 4.665845 2.708485 2.545589 2.845902 11 C 1.355200 2.105120 2.509019 3.003658 2.640315 12 H 2.105120 3.052261 2.691159 3.096367 2.432625 13 H 2.105120 2.425200 3.490808 3.959267 3.691219 14 C 4.967682 5.193724 3.727598 4.075197 3.815302 15 H 5.075263 5.159853 4.077159 4.619116 4.203142 16 H 5.912915 6.197126 4.569911 4.778396 4.558769 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 2.272510 3.067328 2.790944 1.070000 0.000000 11 C 3.727598 3.815302 4.075197 4.967682 5.193724 12 H 4.077159 4.203143 4.619117 5.075264 5.159853 13 H 4.569911 4.558768 4.778395 5.912915 6.197126 14 C 2.509019 2.640315 3.003658 1.355200 2.105120 15 H 2.691159 2.432624 3.096368 2.105120 3.052261 16 H 3.490808 3.691219 3.959266 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.052379 6.170434 6.954571 0.000000 15 H 6.170433 6.399089 6.975967 1.070000 0.000000 16 H 6.954572 6.975968 7.898774 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 -1.903335 -0.363798 0.204111 2 1 0 -1.917937 -1.328173 0.667435 3 6 0 -0.609191 0.470942 0.204111 4 1 0 -0.582871 1.088146 1.077762 5 1 0 -0.582871 1.088145 -0.669541 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 1.903335 0.363799 0.204111 10 1 0 1.917937 1.328173 0.667434 11 6 0 -3.023687 0.123050 -0.382708 12 1 0 -3.009085 1.087425 -0.846031 13 1 0 -3.922865 -0.456931 -0.382707 14 6 0 3.023687 -0.123051 -0.382708 15 1 0 3.009084 -1.087425 -0.846032 16 1 0 3.922866 0.456930 -0.382705 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999528 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 211.0228519758 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) = -231.680423483 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 5.279350 0.398170 0.277474 -0.046700 -0.044267 -0.079922 2 H 0.398170 0.446715 -0.032732 0.001077 0.001708 -0.002079 3 C 0.277474 -0.032732 5.451894 0.385055 0.390349 0.235495 4 H -0.046700 0.001077 0.385055 0.500974 -0.022764 -0.047788 5 H -0.044267 0.001708 0.390349 -0.022764 0.482023 -0.043420 6 C -0.079922 -0.002079 0.235495 -0.047788 -0.043420 5.451894 7 H 0.000213 0.000480 -0.043420 0.003161 -0.001327 0.390348 8 H -0.000954 0.001798 -0.047788 -0.001736 0.003161 0.385055 9 C 0.004623 0.000011 -0.079922 -0.000954 0.000213 0.277474 10 H 0.000011 0.000002 -0.002079 0.001798 0.000480 -0.032732 11 C 0.540279 -0.038747 -0.085221 -0.001315 -0.000123 0.002988 12 H -0.054058 0.001977 -0.001515 0.000265 0.001594 0.000022 13 H -0.051098 -0.001298 0.002660 -0.000060 0.000062 -0.000073 14 C -0.000070 -0.000001 0.002988 0.000064 0.000156 -0.085221 15 H 0.000000 0.000000 0.000022 0.000001 0.000007 -0.001515 16 H 0.000000 0.000000 -0.000073 0.000001 -0.000003 0.002660 7 8 9 10 11 12 1 C 0.000213 -0.000954 0.004623 0.000011 0.540279 -0.054058 2 H 0.000480 0.001798 0.000011 0.000002 -0.038747 0.001977 3 C -0.043420 -0.047788 -0.079922 -0.002079 -0.085221 -0.001515 4 H 0.003161 -0.001736 -0.000954 0.001798 -0.001315 0.000265 5 H -0.001327 0.003161 0.000213 0.000480 -0.000123 0.001594 6 C 0.390348 0.385055 0.277474 -0.032732 0.002988 0.000022 7 H 0.482023 -0.022764 -0.044267 0.001708 0.000156 0.000007 8 H -0.022764 0.500974 -0.046700 0.001077 0.000064 0.000001 9 C -0.044267 -0.046700 5.279350 0.398170 -0.000070 0.000000 10 H 0.001708 0.001077 0.398170 0.446715 -0.000001 0.000000 11 C 0.000156 0.000064 -0.000070 -0.000001 5.213507 0.400240 12 H 0.000007 0.000001 0.000000 0.000000 0.400240 0.462601 13 H -0.000003 0.000001 0.000000 0.000000 0.393695 -0.018942 14 C -0.000123 -0.001315 0.540279 -0.038747 0.000000 0.000000 15 H 0.001594 0.000265 -0.054058 0.001977 0.000000 0.000000 16 H 0.000062 -0.000060 -0.051098 -0.001298 0.000000 0.000000 13 14 15 16 1 C -0.051098 -0.000070 0.000000 0.000000 2 H -0.001298 -0.000001 0.000000 0.000000 3 C 0.002660 0.002988 0.000022 -0.000073 4 H -0.000060 0.000064 0.000001 0.000001 5 H 0.000062 0.000156 0.000007 -0.000003 6 C -0.000073 -0.085221 -0.001515 0.002660 7 H -0.000003 -0.000123 0.001594 0.000062 8 H 0.000001 -0.001315 0.000265 -0.000060 9 C 0.000000 0.540279 -0.054058 -0.051098 10 H 0.000000 -0.038747 0.001977 -0.001298 11 C 0.393695 0.000000 0.000000 0.000000 12 H -0.018942 0.000000 0.000000 0.000000 13 H 0.465166 0.000000 0.000000 0.000000 14 C 0.000000 5.213507 0.400240 0.393695 15 H 0.000000 0.400240 0.462601 -0.018942 16 H 0.000000 0.393695 -0.018942 0.465166 Mulliken charges: 1 1 C -0.223050 2 H 0.222919 3 C -0.453186 4 H 0.228921 5 H 0.232151 6 C -0.453186 7 H 0.232151 8 H 0.228921 9 C -0.223050 10 H 0.222919 11 C -0.425453 12 H 0.207809 13 H 0.209889 14 C -0.425453 15 H 0.207809 16 H 0.209889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000132 3 C 0.007886 6 C 0.007886 9 C -0.000132 11 C -0.007755 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= -6.7503 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4794 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= -218.3434 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228519758D+02 E-N=-9.601092189424D+02 KE= 2.311245366789D+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 0.048902506 0.024684396 -0.026788769 2 1 -0.004102716 -0.000281568 0.002923322 3 6 -0.016664920 -0.028660985 -0.016921328 4 1 -0.004608881 0.010243631 0.000817460 5 1 0.008573782 0.003181424 0.000693558 6 6 0.011433309 0.031447689 0.016304232 7 1 0.002154978 -0.008896146 0.000571898 8 1 -0.010755667 -0.002059646 -0.002629690 9 6 0.001334450 -0.051443288 0.032714209 10 1 -0.001458196 0.003243550 -0.003579203 11 6 -0.039886800 -0.014321918 0.034169886 12 1 0.003447481 0.000080310 -0.003949956 13 1 0.004073210 0.001731849 -0.003782239 14 6 -0.003619846 0.037495900 -0.039301512 15 1 0.001081870 -0.002492953 0.004484229 16 1 0.000095439 -0.003952244 0.004273903 ------------------------------------------------------------------- Cartesian Forces: Max 0.051443288 RMS 0.018669687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847562 RMS 0.009129283 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=-1.52241042D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859792 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257178 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 0.00291 0.00000 0.00751 0.00751 2.02952 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R10 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R11 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R12 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A2 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A3 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A4 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A13 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A14 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A15 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A16 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A17 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A20 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D2 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D3 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D4 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D5 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D6 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D7 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D8 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D9 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D10 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 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 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D15 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D16 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D17 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D18 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D19 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 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 0.00000 0.00054 0.00000 0.01345 0.01347 0.01348 D27 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D28 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D29 0.00000 0.00027 0.00000 0.00582 0.00579 0.00580 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.168024 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418582 0.931440 -0.137556 2 1 0 -0.462177 0.342092 -0.311770 3 6 0 0.573477 1.540315 1.251250 4 1 0 0.083528 2.508582 1.269836 5 1 0 1.627505 1.685935 1.448342 6 6 0 -0.033923 0.646813 2.365908 7 1 0 0.452871 -0.319531 2.350556 8 1 0 -1.090649 0.502388 2.164891 9 6 0 0.129624 1.251079 3.755734 10 1 0 0.105058 2.322652 3.823165 11 6 0 1.288912 1.093654 -1.108961 12 1 0 2.181133 1.670294 -0.959034 13 1 0 1.134969 0.653317 -2.075187 14 6 0 0.290941 0.539355 4.848822 15 1 0 0.327730 -0.532124 4.808472 16 1 0 0.393463 1.007081 5.808983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 C 1.524304 2.225163 0.000000 4 H 2.140185 2.737326 1.085328 0.000000 5 H 2.132095 3.044779 1.082139 1.758544 0.000000 6 C 2.559903 2.728775 1.552335 2.163643 2.163804 7 H 2.785105 2.891892 2.163804 3.050015 2.493121 8 H 2.786239 2.560180 2.163643 2.490910 3.050015 9 C 3.917062 4.209641 2.559904 2.786239 2.785105 10 H 4.209641 4.619747 2.728775 2.560180 2.891892 11 C 1.314311 2.065592 2.506381 3.018881 2.646741 12 H 2.080220 3.028227 2.736203 3.173411 2.470264 13 H 2.084460 2.399454 3.488154 3.966953 3.704611 14 C 5.003397 5.218985 3.744899 4.090233 3.829401 15 H 5.158824 5.254054 4.124224 4.671988 4.230801 16 H 5.947073 6.215943 4.592349 4.791077 4.582455 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 1.524304 2.132095 2.140184 0.000000 10 H 2.225163 3.044779 2.737325 1.073974 0.000000 11 C 3.744899 3.829401 4.090233 5.003398 5.218985 12 H 4.124224 4.230801 4.671988 5.158825 5.254054 13 H 4.592349 4.582455 4.791077 5.947073 6.215943 14 C 2.506381 2.646741 3.018881 1.314311 2.065592 15 H 2.736203 2.470264 3.173411 2.080220 3.028227 16 H 3.488154 3.704611 3.966952 2.084460 2.399454 11 12 13 14 15 11 C 0.000000 12 H 1.072870 0.000000 13 H 1.072934 1.836980 0.000000 14 C 6.066165 6.211524 6.976192 0.000000 15 H 6.211524 6.445919 7.031476 1.072870 0.000000 16 H 6.976193 7.031477 7.926860 1.072934 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 -1.932579 -0.317780 0.201834 2 1 0 -1.936043 -1.259862 0.717479 3 6 0 -0.623218 0.462639 0.206762 4 1 0 -0.591910 1.095811 1.087699 5 1 0 -0.595454 1.095147 -0.670841 6 6 0 0.623218 -0.462639 0.206762 7 1 0 0.595454 -1.095147 -0.670841 8 1 0 0.591910 -1.095810 1.087700 9 6 0 1.932579 0.317780 0.201834 10 1 0 1.936043 1.259862 0.717479 11 6 0 -3.031428 0.100163 -0.385759 12 1 0 -3.052853 1.033227 -0.914893 13 1 0 -3.934433 -0.478553 -0.356471 14 6 0 3.031428 -0.100163 -0.385759 15 1 0 3.052853 -1.033227 -0.914893 16 1 0 3.934433 0.478552 -0.356471 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799311 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 211.3483116315 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: "Hexadiene_3-21G.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) = -231.688587659 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 0.000298862 0.001455845 0.006382027 2 1 -0.002842879 0.000312229 0.000893185 3 6 -0.002223660 -0.006320013 -0.002409369 4 1 -0.000218523 0.000976147 0.000914484 5 1 0.000780451 0.002763387 0.001378943 6 6 0.003546881 0.005615184 0.002565447 7 1 -0.001595519 -0.002329228 -0.001475078 8 1 -0.000753420 -0.000458447 -0.001029145 9 6 0.000126811 -0.001682564 -0.006331817 10 1 -0.001632733 0.002071709 -0.001421078 11 6 -0.000594873 -0.001425906 0.000760345 12 1 0.001998630 0.000009339 -0.002590034 13 1 0.001684382 0.001131711 -0.000809444 14 6 0.000986839 0.001217124 -0.000714105 15 1 0.000603270 -0.001395256 0.002896931 16 1 -0.000164519 -0.001941260 0.000988708 ------------------------------------------------------------------- Cartesian Forces: Max 0.006382027 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871725 RMS 0.001852891 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=-2.57020550D-03 EMin= 2.34630954D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253917 RMS(Int)= 0.00755738 Iteration 2 RMS(Cart)= 0.00997608 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 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R2 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R5 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R10 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R11 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R12 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R13 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R14 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R15 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 A1 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A2 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A3 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A4 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A8 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A9 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A13 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A14 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A15 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A16 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A17 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A18 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A19 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A20 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A21 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A22 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A23 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D2 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D3 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D4 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D5 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D6 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D7 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D8 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D9 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D10 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 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 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D15 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D16 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D17 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D18 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D19 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 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 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D27 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D28 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D29 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.486744 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397712 0.992320 -0.126381 2 1 0 -0.560734 0.550194 -0.341744 3 6 0 0.554538 1.564880 1.266086 4 1 0 0.064674 2.535353 1.310887 5 1 0 1.606546 1.717574 1.484097 6 6 0 -0.061644 0.647102 2.345568 7 1 0 0.422053 -0.323591 2.308693 8 1 0 -1.115369 0.498826 2.118700 9 6 0 0.070379 1.232873 3.735110 10 1 0 -0.124581 2.289364 3.814428 11 6 0 1.324748 1.023400 -1.058447 12 1 0 2.295643 1.449377 -0.880764 13 1 0 1.152338 0.625312 -2.040064 14 6 0 0.377197 0.544577 4.812708 15 1 0 0.585304 -0.509399 4.774089 16 1 0 0.432241 1.005180 5.780483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.513732 2.204210 0.000000 4 H 2.134854 2.657665 1.088022 0.000000 5 H 2.140307 3.064895 1.085157 1.753891 0.000000 6 C 2.537856 2.734982 1.545082 2.156852 2.161227 7 H 2.767996 2.958748 2.161227 3.049081 2.499868 8 H 2.751971 2.522706 2.156852 2.488474 3.049081 9 C 3.882798 4.181518 2.537856 2.751971 2.767996 10 H 4.181518 4.526446 2.734983 2.522707 2.958748 11 C 1.314955 2.071866 2.507962 3.080183 2.650626 12 H 2.092878 3.042690 2.766541 3.310573 2.477771 13 H 2.089579 2.413411 3.488665 4.007511 3.717399 14 C 4.959385 5.239096 3.694726 4.040249 3.737228 15 H 5.128836 5.348634 4.075495 4.640618 4.101998 16 H 5.906979 6.218897 4.550604 4.738547 4.510591 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 1.513732 2.140307 2.134854 0.000000 10 H 2.204210 3.064895 2.657665 1.077254 0.000000 11 C 3.694726 3.737228 4.040249 4.959385 5.239096 12 H 4.075495 4.101998 4.640618 5.128836 5.348635 13 H 4.550604 4.510591 4.738547 5.906979 6.218897 14 C 2.507962 2.650626 3.080183 1.314955 2.071866 15 H 2.766541 2.477771 3.310573 2.092878 3.042690 16 H 3.488665 3.717399 4.007511 2.089579 2.413411 11 12 13 14 15 11 C 0.000000 12 H 1.075018 0.000000 13 H 1.073207 1.824885 0.000000 14 C 5.966371 6.075749 6.896946 0.000000 15 H 6.075749 6.224100 6.931218 1.075018 0.000000 16 H 6.896946 6.931218 7.862811 1.073207 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 -1.923601 -0.262277 0.246886 2 1 0 -1.969623 -1.114793 0.903829 3 6 0 -0.604803 0.480659 0.232758 4 1 0 -0.544482 1.118779 1.111938 5 1 0 -0.553229 1.120836 -0.641930 6 6 0 0.604803 -0.480659 0.232759 7 1 0 0.553229 -1.120836 -0.641930 8 1 0 0.544482 -1.118778 1.111938 9 6 0 1.923601 0.262278 0.246885 10 1 0 1.969623 1.114793 0.903829 11 6 0 -2.982212 0.076210 -0.455878 12 1 0 -2.974296 0.915650 -1.127401 13 1 0 -3.903110 -0.470828 -0.389031 14 6 0 2.982212 -0.076210 -0.455878 15 1 0 2.974296 -0.915651 -1.127400 16 1 0 3.903110 0.470828 -0.389031 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937549 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 212.0453770129 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: "Hexadiene_3-21G.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) = -231.690652112 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 -0.001424575 0.001390388 0.001984682 2 1 -0.000220368 0.000906642 -0.000366019 3 6 0.001811966 -0.000562509 -0.001041779 4 1 -0.000267975 -0.000434788 0.000052216 5 1 -0.000680583 0.000875395 -0.000244125 6 6 0.001253162 -0.001070150 0.001403318 7 1 -0.001131424 0.000089777 0.000030400 8 1 0.000221392 0.000459602 -0.000057712 9 6 -0.001551739 0.000194951 -0.002335737 10 1 -0.000930127 -0.000293820 0.000230314 11 6 0.001440673 -0.000877055 -0.000689006 12 1 -0.000327430 -0.000006016 -0.000068009 13 1 0.000197629 -0.000386266 -0.000025279 14 6 0.001374573 -0.000622488 0.001021060 15 1 -0.000184647 0.000278779 0.000007608 16 1 0.000419475 0.000057557 0.000098069 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335737 RMS 0.000884213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448660 RMS 0.000506109 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=-1.35699985D-03 EMin= 1.28323473D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709851 RMS(Int)= 0.03593899 Iteration 2 RMS(Cart)= 0.06572665 RMS(Int)= 0.00202376 Iteration 3 RMS(Cart)= 0.00318541 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 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R2 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R5 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R10 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R11 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R12 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R13 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R14 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R15 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 A1 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A2 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A3 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A4 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A7 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A8 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A9 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A13 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A14 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A15 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A16 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A17 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A18 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A19 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A20 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A21 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A22 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A23 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D2 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D3 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D4 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D5 -0.30544 0.00091 0.13066 0.16493 0.29559 -0.00986 D6 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D7 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D8 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D9 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D10 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 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 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D15 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D16 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D17 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D18 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D19 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D20 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16493 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 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D27 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D28 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D29 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.785044 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373770 1.116053 -0.123114 2 1 0 -0.639224 0.925016 -0.440178 3 6 0 0.513235 1.618432 1.289455 4 1 0 0.023363 2.587393 1.372843 5 1 0 1.559078 1.767752 1.538676 6 6 0 -0.123717 0.648612 2.310006 7 1 0 0.365087 -0.318142 2.241797 8 1 0 -1.169190 0.497457 2.045523 9 6 0 -0.043565 1.182585 3.715578 10 1 0 -0.492675 2.152416 3.860187 11 6 0 1.370079 0.895576 -0.954809 12 1 0 2.396694 1.055009 -0.677398 13 1 0 1.209345 0.535560 -1.953485 14 6 0 0.525513 0.569254 4.731911 15 1 0 1.000731 -0.390135 4.631642 16 1 0 0.552519 1.000500 5.714814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.505718 2.191031 0.000000 4 H 2.127326 2.547463 1.088951 0.000000 5 H 2.142711 3.075484 1.085447 1.748637 0.000000 6 C 2.527066 2.811700 1.545245 2.158420 2.163151 7 H 2.765826 3.122031 2.163151 3.051883 2.504186 8 H 2.732466 2.577282 2.158420 2.498502 3.051883 9 C 3.861885 4.206122 2.527066 2.732466 2.765826 10 H 4.206122 4.474498 2.811700 2.577282 3.122030 11 C 1.316418 2.074370 2.508669 3.177082 2.648372 12 H 2.098375 3.047946 2.780895 3.490615 2.473982 13 H 2.094138 2.420534 3.489103 4.084242 3.719650 14 C 4.888075 5.313538 3.598810 3.950744 3.563904 15 H 5.026866 5.490213 3.929658 4.521138 3.812436 16 H 5.841807 6.269759 4.468466 4.653058 4.363711 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 1.505718 2.142711 2.127326 0.000000 10 H 2.191031 3.075484 2.547463 1.078510 0.000000 11 C 3.598810 3.563904 3.950744 4.888075 5.313538 12 H 3.929658 3.812436 4.521138 5.026866 5.490213 13 H 4.468466 4.363711 4.653058 5.841807 6.269759 14 C 2.508669 2.648372 3.177082 1.316418 2.074370 15 H 2.780895 2.473982 3.490615 2.098375 3.047946 16 H 3.489103 3.719650 4.084242 2.094138 2.420534 11 12 13 14 15 11 C 0.000000 12 H 1.075320 0.000000 13 H 1.073686 1.818797 0.000000 14 C 5.758347 5.744380 6.720364 0.000000 15 H 5.744380 5.676536 6.653145 1.075320 0.000000 16 H 6.720363 6.653145 7.710409 1.073686 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 -1.925567 -0.319525 -0.143979 2 1 0 -2.085300 -1.152294 -0.810437 3 6 0 -0.573476 -0.285742 0.517756 4 1 0 -0.468412 -1.160226 1.158110 5 1 0 -0.483463 0.588344 1.154989 6 6 0 0.573476 -0.285742 -0.517756 7 1 0 0.483463 0.588343 -1.154990 8 1 0 0.468412 -1.160226 -1.158110 9 6 0 1.925567 -0.319525 0.143979 10 1 0 2.085300 -1.152293 0.810437 11 6 0 -2.879057 0.572069 0.025945 12 1 0 -2.758927 1.427466 0.666397 13 1 0 -3.825883 0.495902 -0.474574 14 6 0 2.879057 0.572069 -0.025945 15 1 0 2.758927 1.427466 -0.666398 16 1 0 3.825883 0.495902 0.474574 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129492 1.3832623 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 212.9139745619 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: "Hexadiene_3-21G.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) = -231.692267173 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 -0.001110607 -0.001297324 -0.001862717 2 1 0.000968269 0.000726136 -0.000745371 3 6 0.002907639 0.004234484 0.000464808 4 1 -0.000283949 -0.000979855 0.000293413 5 1 -0.000713030 -0.000898535 -0.000530527 6 6 -0.001818030 -0.004814862 -0.000336292 7 1 0.000255276 0.001142354 0.000476532 8 1 0.000704075 0.000756078 -0.000243849 9 6 0.000125281 0.001822162 0.001746493 10 1 -0.000207540 -0.001131342 0.000835100 11 6 0.001131134 -0.001265772 0.000020088 12 1 -0.000923513 0.001020067 0.000917645 13 1 -0.001016972 0.000003776 0.000280325 14 6 0.001655046 -0.000218304 0.000308543 15 1 -0.001170483 0.000095308 -0.001164633 16 1 -0.000502594 0.000805627 -0.000459559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004814862 RMS 0.001361101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131346 RMS 0.000775757 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=-1.04504871D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733746 RMS(Int)= 0.00574851 Iteration 2 RMS(Cart)= 0.00786853 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 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R2 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R5 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R10 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R11 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R12 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R13 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R14 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R15 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 A1 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A2 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A3 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A4 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A8 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A9 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A13 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A14 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A15 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A16 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A17 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A18 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A19 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A20 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A21 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A22 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A23 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D2 3.12238 -0.00010 0.07514 0.06361 0.13877 -3.02204 D3 0.99092 0.00038 0.07280 0.07732 0.15012 1.14104 D4 2.04018 0.00046 0.08178 0.05811 0.13988 2.18007 D5 -0.00986 -0.00018 0.08325 0.04490 0.12813 0.11827 D6 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D7 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D8 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D9 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D10 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 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 0.00731 0.01528 -3.07797 D14 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D15 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D16 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D17 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D18 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D19 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D20 0.99092 0.00038 0.07280 0.07732 0.15012 1.14104 D21 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D22 3.12238 -0.00010 0.07514 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04490 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 2.18007 D26 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D27 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D28 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D29 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.379849 0.001800 NO RMS Displacement 0.106915 0.001200 NO Predicted change in Energy=-3.230963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369649 1.170340 -0.122422 2 1 0 -0.638515 1.126024 -0.500668 3 6 0 0.503307 1.641495 1.303040 4 1 0 0.017527 2.608786 1.413030 5 1 0 1.547828 1.771094 1.563079 6 6 0 -0.145554 0.642470 2.292675 7 1 0 0.360691 -0.313149 2.215548 8 1 0 -1.182606 0.486320 2.003066 9 6 0 -0.090238 1.155354 3.708895 10 1 0 -0.668308 2.044582 3.900045 11 6 0 1.372564 0.825243 -0.900860 12 1 0 2.393348 0.867641 -0.567018 13 1 0 1.219922 0.500771 -1.912729 14 6 0 0.594407 0.601567 4.686382 15 1 0 1.172808 -0.292642 4.541164 16 1 0 0.594215 1.007447 5.680224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077696 0.000000 3 C 1.507246 2.196094 0.000000 4 H 2.133243 2.508229 1.087995 0.000000 5 H 2.142411 3.074942 1.084177 1.751018 0.000000 6 C 2.525227 2.877429 1.548692 2.160270 2.161861 7 H 2.768921 3.232253 2.161861 3.049508 2.485776 8 H 2.719389 2.640822 2.160270 2.508649 3.049508 9 C 3.858848 4.245220 2.525227 2.719389 2.768921 10 H 4.245220 4.495655 2.877429 2.640822 3.232253 11 C 1.315636 2.072454 2.505803 3.220441 2.645061 12 H 2.093956 3.043577 2.769155 3.549183 2.463422 13 H 2.092006 2.416330 3.486539 4.117057 3.715170 14 C 4.847536 5.357297 3.540727 3.882853 3.468692 15 H 4.953222 5.541983 3.830740 4.420202 3.642614 16 H 5.809273 6.303738 4.423802 4.594105 4.294580 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 1.507246 2.142411 2.133243 0.000000 10 H 2.196094 3.074942 2.508229 1.077696 0.000000 11 C 3.540728 3.468692 3.882853 4.847536 5.357297 12 H 3.830740 3.642614 4.420202 4.953222 5.541983 13 H 4.423802 4.294580 4.594105 5.809274 6.303738 14 C 2.505803 2.645061 3.220441 1.315636 2.072454 15 H 2.769155 2.463422 3.549183 2.093956 3.043577 16 H 3.486539 3.715170 4.117057 2.092006 2.416330 11 12 13 14 15 11 C 0.000000 12 H 1.074824 0.000000 13 H 1.073527 1.822762 0.000000 14 C 5.645602 5.559244 6.629456 0.000000 15 H 5.559244 5.378615 6.502650 1.074824 0.000000 16 H 6.629456 6.502650 7.635520 1.073527 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 -1.927620 -0.347072 -0.083407 2 1 0 -2.159731 -1.250540 -0.623129 3 6 0 -0.555722 -0.302450 0.539244 4 1 0 -0.420034 -1.169807 1.181906 5 1 0 -0.449211 0.580816 1.158870 6 6 0 0.555722 -0.302451 -0.539244 7 1 0 0.449211 0.580816 -1.158870 8 1 0 0.420034 -1.169807 -1.181906 9 6 0 1.927620 -0.347072 0.083407 10 1 0 2.159731 -1.250540 0.623129 11 6 0 -2.822790 0.614109 -0.007904 12 1 0 -2.636287 1.524954 0.531378 13 1 0 -3.789021 0.527059 -0.467557 14 6 0 2.822790 0.614109 0.007904 15 1 0 2.636287 1.524954 -0.531379 16 1 0 3.789021 0.527059 0.467557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002160 1.4220084 1.3773746 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 213.3721871009 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: "Hexadiene_3-21G.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) = -231.692525846 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 -0.001125194 0.001439508 -0.001224920 2 1 0.000390204 -0.000758406 0.000173152 3 6 0.001119152 0.001670291 0.000033735 4 1 0.000142230 -0.000652936 -0.000201517 5 1 -0.000212586 -0.000480484 -0.000160530 6 6 -0.000759353 -0.001861940 0.000008703 7 1 0.000250210 0.000460444 0.000164968 8 1 0.000576385 0.000270162 0.000286277 9 6 -0.002013504 0.000232318 0.000854714 10 1 0.000865312 0.000089660 -0.000025067 11 6 0.001048633 0.000642364 -0.000809230 12 1 -0.000292739 -0.000220924 0.000526876 13 1 -0.000356755 -0.000600750 0.000308502 14 6 -0.000106867 -0.001143988 0.000920309 15 1 0.000118704 0.000313627 -0.000547404 16 1 0.000356169 0.000601053 -0.000308568 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013504 RMS 0.000752528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833901 RMS 0.000448561 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=-4.23027268D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81104 0.22208 -0.03312 Iteration 1 RMS(Cart)= 0.01280117 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 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R2 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R5 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R10 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R11 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R12 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R13 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R14 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R15 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 A1 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A2 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A3 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A4 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A8 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A9 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A13 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A14 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A15 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A16 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A17 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A18 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A19 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A20 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A21 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A22 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A23 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D2 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D3 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D4 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D5 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D6 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D7 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D8 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D9 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D10 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 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 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D15 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D16 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D17 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D18 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D19 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 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 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D27 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D28 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D29 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.046477 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368287 1.179692 -0.124664 2 1 0 -0.637968 1.117468 -0.503950 3 6 0 0.497395 1.648314 1.304021 4 1 0 0.010916 2.613844 1.416423 5 1 0 1.541210 1.773777 1.566841 6 6 0 -0.154174 0.643392 2.289979 7 1 0 0.355590 -0.309590 2.210404 8 1 0 -1.189720 0.488572 1.998053 9 6 0 -0.099061 1.151427 3.709936 10 1 0 -0.661584 2.049265 3.904185 11 6 0 1.377250 0.828060 -0.893106 12 1 0 2.394234 0.870772 -0.548286 13 1 0 1.229699 0.480547 -1.897878 14 6 0 0.596039 0.595384 4.679373 15 1 0 1.174123 -0.296945 4.522691 16 1 0 0.618809 1.009362 5.669427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 C 1.509111 2.199911 0.000000 4 H 2.135289 2.519530 1.086989 0.000000 5 H 2.142399 3.076968 1.083681 1.752181 0.000000 6 C 2.528060 2.874865 1.551298 2.161721 2.162181 7 H 2.769597 3.223565 2.162181 3.048881 2.481993 8 H 2.722308 2.638174 2.161721 2.509303 3.048881 9 C 3.863078 4.248343 2.528059 2.722308 2.769597 10 H 4.248343 4.505604 2.874865 2.638174 3.223565 11 C 1.316114 2.072753 2.504861 3.223325 2.640569 12 H 2.092689 3.042544 2.762899 3.546631 2.452922 13 H 2.091679 2.415964 3.485987 4.125649 3.711301 14 C 4.844797 5.353708 3.537145 3.881159 3.459742 15 H 4.942443 5.527329 3.821234 4.413009 3.627629 16 H 5.802005 6.300934 4.413589 4.586059 4.273917 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 1.509111 2.142399 2.135289 0.000000 10 H 2.199911 3.076968 2.519530 1.077163 0.000000 11 C 3.537145 3.459742 3.881159 4.844797 5.353708 12 H 3.821234 3.627629 4.413009 4.942443 5.527329 13 H 4.413589 4.273917 4.586059 5.802005 6.300934 14 C 2.504861 2.640569 3.223325 1.316114 2.072753 15 H 2.762899 2.452922 3.546631 2.092689 3.042544 16 H 3.485987 3.711301 4.125649 2.091679 2.415964 11 12 13 14 15 11 C 0.000000 12 H 1.074700 0.000000 13 H 1.073360 1.824778 0.000000 14 C 5.631781 5.535139 6.608702 0.000000 15 H 5.535139 5.344814 6.467711 1.074700 0.000000 16 H 6.608702 6.467711 7.610317 1.073360 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 -1.929942 -0.350595 -0.078522 2 1 0 -2.161870 -1.244121 -0.633589 3 6 0 -0.554924 -0.308449 0.541932 4 1 0 -0.417514 -1.175347 1.183145 5 1 0 -0.446193 0.576419 1.158009 6 6 0 0.554924 -0.308449 -0.541932 7 1 0 0.446193 0.576419 -1.158009 8 1 0 0.417514 -1.175347 -1.183145 9 6 0 1.929942 -0.350595 0.078522 10 1 0 2.161870 -1.244121 0.633589 11 6 0 -2.815884 0.619986 -0.006152 12 1 0 -2.618707 1.528485 0.533042 13 1 0 -3.774208 0.548914 -0.484343 14 6 0 2.815884 0.619986 0.006152 15 1 0 2.618707 1.528485 -0.533042 16 1 0 3.774208 0.548914 0.484343 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517493 1.4261405 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 213.3581619805 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: "Hexadiene_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.01 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) = -231.692591467 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 -0.000044738 -0.000697863 0.000327323 2 1 0.000097823 0.000231697 0.000000586 3 6 0.000183909 0.000925209 -0.000376368 4 1 0.000062225 -0.000041398 0.000008419 5 1 -0.000011600 -0.000052613 -0.000099241 6 6 -0.000728440 -0.000635165 0.000312141 7 1 0.000018874 0.000048739 0.000100099 8 1 0.000069197 -0.000028604 0.000007081 9 6 0.000608208 0.000397726 -0.000260860 10 1 -0.000137157 -0.000210742 -0.000005227 11 6 0.000061343 -0.000259421 0.000100745 12 1 -0.000082097 0.000169162 -0.000030628 13 1 0.000020582 0.000225095 -0.000110491 14 6 0.000264494 0.000085865 -0.000062314 15 1 -0.000188878 -0.000024823 -0.000001335 16 1 -0.000193744 -0.000132864 0.000090068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925209 RMS 0.000280632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558726 RMS 0.000130253 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 2.2774D-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=-4.20935242D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80237 0.21939 -0.10374 0.08198 Iteration 1 RMS(Cart)= 0.01599635 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 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R2 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R5 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R10 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R11 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R12 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R13 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R14 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R15 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 A1 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A2 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A3 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A4 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A8 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A9 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A13 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A14 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A15 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A16 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A17 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A18 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A19 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A20 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A21 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A22 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A23 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D2 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D3 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D4 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D5 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D6 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D7 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 D8 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D9 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D10 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 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 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D15 1.13852 -0.00003 -0.00083 -0.00650 -0.00733 1.13119 D16 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D17 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D18 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D19 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 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 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D27 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D28 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 D29 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.056367 0.001800 NO RMS Displacement 0.015990 0.001200 NO Predicted change in Energy=-1.101774D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367711 1.166947 -0.125247 2 1 0 -0.638877 1.087639 -0.499937 3 6 0 0.495937 1.646074 1.300032 4 1 0 0.008351 2.611666 1.405499 5 1 0 1.539915 1.774650 1.560467 6 6 0 -0.153849 0.646235 2.293834 7 1 0 0.353013 -0.308401 2.216321 8 1 0 -1.191306 0.492962 2.008488 9 6 0 -0.089015 1.159128 3.711637 10 1 0 -0.636858 2.066408 3.902981 11 6 0 1.379530 0.834881 -0.898790 12 1 0 2.397049 0.900185 -0.559491 13 1 0 1.234027 0.486400 -1.903555 14 6 0 0.590641 0.590225 4.684689 15 1 0 1.149463 -0.314723 4.531320 16 1 0 0.615315 1.003065 5.675202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.509114 2.199896 0.000000 4 H 2.135308 2.524331 1.086845 0.000000 5 H 2.141261 3.076424 1.083627 1.752227 0.000000 6 C 2.528858 2.869713 1.552270 2.162953 2.163327 7 H 2.767637 3.211049 2.163327 3.050085 2.485555 8 H 2.727199 2.636478 2.162953 2.508322 3.050085 9 C 3.863980 4.247919 2.528858 2.727199 2.767637 10 H 4.247919 4.510397 2.869713 2.636478 3.211049 11 C 1.316212 2.072905 2.504713 3.216651 2.637581 12 H 2.092354 3.042291 2.761957 3.535001 2.448181 13 H 2.091895 2.416485 3.486056 4.119330 3.708450 14 C 4.849515 5.351587 3.546785 3.895943 3.473434 15 H 4.948747 5.520718 3.835758 4.431325 3.652930 16 H 5.808044 6.301785 4.423779 4.602865 4.287339 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 1.509114 2.141261 2.135308 0.000000 10 H 2.199896 3.076424 2.524331 1.076987 0.000000 11 C 3.546785 3.473435 3.895943 4.849515 5.351587 12 H 3.835758 3.652930 4.431325 4.948747 5.520718 13 H 4.423779 4.287339 4.602865 5.808044 6.301785 14 C 2.504713 2.637581 3.216651 1.316212 2.072905 15 H 2.761957 2.448181 3.535001 2.092354 3.042291 16 H 3.486056 3.708450 4.119330 2.091895 2.416485 11 12 13 14 15 11 C 0.000000 12 H 1.074585 0.000000 13 H 1.073389 1.824923 0.000000 14 C 5.644239 5.555233 6.620399 0.000000 15 H 5.555233 5.380412 6.485103 1.074585 0.000000 16 H 6.620399 6.485103 7.621503 1.073389 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 -1.929851 -0.345847 -0.090893 2 1 0 -2.156211 -1.231201 -0.660814 3 6 0 -0.558791 -0.309741 0.538645 4 1 0 -0.428354 -1.178357 1.178742 5 1 0 -0.452832 0.573568 1.157341 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 1.929851 -0.345847 0.090893 10 1 0 2.156211 -1.231201 0.660814 11 6 0 -2.822119 0.617563 -0.000835 12 1 0 -2.631687 1.515397 0.558060 13 1 0 -3.780484 0.548743 -0.479336 14 6 0 2.822119 0.617563 0.000835 15 1 0 2.631687 1.515397 -0.558060 16 1 0 3.780484 0.548743 0.479336 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161082 1.4212906 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 213.2745570862 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: "Hexadiene_3-21G.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 0.000147767 0.000004212 0.000045498 2 1 -0.000034557 0.000012147 0.000006730 3 6 0.000057911 -0.000034108 -0.000215977 4 1 -0.000070246 -0.000003618 0.000039657 5 1 -0.000005813 -0.000024829 0.000046375 6 6 0.000020086 -0.000007436 0.000225176 7 1 0.000025668 0.000014253 -0.000044033 8 1 -0.000027842 0.000055865 -0.000051226 9 6 0.000084798 -0.000128085 -0.000018068 10 1 -0.000027456 0.000020882 -0.000014043 11 6 -0.000122160 0.000002201 0.000077471 12 1 0.000000769 -0.000004382 -0.000010010 13 1 0.000009090 0.000013420 -0.000001459 14 6 -0.000053848 0.000091546 -0.000098230 15 1 0.000002193 0.000002804 0.000010360 16 1 -0.000006360 -0.000014871 0.000001780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225176 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 0.000127955 RMS 0.000038804 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=-2.42020579D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05658 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331394 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 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R2 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R5 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R10 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R11 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R12 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R13 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R14 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R15 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 A1 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A2 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A3 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A4 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A8 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A9 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A13 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A14 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A15 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A16 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A17 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A18 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A19 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A20 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A21 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A22 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A23 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D2 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D3 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D4 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D5 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D6 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D7 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D8 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D9 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D10 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 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 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D15 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D16 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D17 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D18 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D19 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 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 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D27 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D28 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D29 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012431 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.427933D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367825 1.169065 -0.124894 2 1 0 -0.638975 1.094218 -0.500035 3 6 0 0.497060 1.646082 1.300752 4 1 0 0.009670 2.611623 1.407985 5 1 0 1.541104 1.773631 1.561436 6 6 0 -0.153117 0.645239 2.293333 7 1 0 0.354670 -0.308898 2.215688 8 1 0 -1.190105 0.491662 2.006299 9 6 0 -0.090628 1.157808 3.711106 10 1 0 -0.642329 2.062796 3.902422 11 6 0 1.378480 0.833506 -0.898252 12 1 0 2.396142 0.894313 -0.558554 13 1 0 1.232009 0.486722 -1.903462 14 6 0 0.591299 0.591808 4.684105 15 1 0 1.153963 -0.310765 4.530806 16 1 0 0.613975 1.004532 5.674713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 1.316095 2.072842 2.504555 3.217774 2.638246 12 H 2.092276 3.042256 2.762007 3.537185 2.449213 13 H 2.091820 2.416451 3.485864 4.120073 3.709069 14 C 4.848673 5.351756 3.545060 3.892416 3.471296 15 H 4.948075 5.522496 3.833278 4.427388 3.648526 16 H 5.807160 6.301226 4.422307 4.599227 4.286039 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 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 3.545060 3.471296 3.892416 4.848673 5.351756 12 H 3.833278 3.648526 4.427388 4.948075 5.522496 13 H 4.422307 4.286039 4.599227 5.807160 6.301226 14 C 2.504555 2.638246 3.217774 1.316095 2.072842 15 H 2.762007 2.449213 3.537185 2.092276 3.042256 16 H 3.485864 3.709069 4.120073 2.091820 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073388 1.824860 0.000000 14 C 5.642763 5.552876 6.619485 0.000000 15 H 5.552876 5.375575 6.483971 1.074583 0.000000 16 H 6.619485 6.483971 7.620947 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 1.930963 -0.346696 2 1 0 0.613455 2.168783 -1.234369 3 6 0 -0.549880 0.547760 -0.308680 4 1 0 -1.187544 0.403308 -1.176917 5 1 0 -1.165567 0.429653 0.575194 6 6 0 0.549880 -0.547760 -0.308680 7 1 0 1.165567 -0.429653 0.575194 8 1 0 1.187544 -0.403308 -1.176917 9 6 0 -0.051799 -1.930963 -0.346696 10 1 0 -0.613455 -2.168783 -1.234369 11 6 0 -0.051799 2.820906 0.617345 12 1 0 -0.603054 2.619261 1.517448 13 1 0 0.407162 3.788658 0.546835 14 6 0 0.051799 -2.820906 0.617345 15 1 0 0.603054 -2.619261 1.517448 16 1 0 -0.407162 -3.788658 0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979185775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "Hexadiene_3-21G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.504783 -0.504783 0.495170 0.495170 Ang=-119.37 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=1 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 0.000002467 0.000004427 0.000029576 2 1 -0.000007511 0.000005007 -0.000000811 3 6 0.000024314 0.000031413 -0.000066779 4 1 -0.000003582 -0.000002244 0.000007912 5 1 -0.000008944 -0.000000053 0.000009229 6 6 -0.000024768 -0.000031170 0.000066725 7 1 -0.000003120 0.000006479 -0.000010652 8 1 0.000001342 0.000003438 -0.000008176 9 6 0.000003078 -0.000007380 -0.000028922 10 1 -0.000008324 0.000003427 -0.000001057 11 6 0.000006752 -0.000006439 -0.000024113 12 1 0.000005223 0.000000852 -0.000001427 13 1 0.000002327 -0.000003053 0.000003056 14 6 0.000004557 0.000000416 0.000025447 15 1 0.000001868 -0.000004629 0.000002264 16 1 0.000004322 -0.000000488 -0.000002272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066779 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=-1.37403514D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045918 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.20D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R2 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R10 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R11 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R12 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R13 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 A1 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A2 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A3 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A4 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A8 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A9 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A13 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A14 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A15 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A16 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A17 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A20 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A21 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D2 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D3 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D4 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D5 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D6 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D7 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D8 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D9 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D10 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 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 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D15 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D16 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D17 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D18 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D19 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 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 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D27 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D28 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D29 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001507 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090938D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5523 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5396 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6999 -DE/DX = 0.0 ! ! A3 A(3,1,11) 124.7526 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.6125 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.3056 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3737 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6829 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.7752 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.0027 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.0027 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.7752 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3737 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A14 A(7,6,9) 110.3056 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.6125 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5396 -DE/DX = 0.0 ! ! A17 A(6,9,14) 124.7526 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6999 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8069 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8621 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3308 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8069 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8621 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -56.6059 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -175.0091 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 63.8164 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 124.4214 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 6.0181 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) -115.1563 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.9562 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.2138 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -1.0232 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.1468 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 61.1685 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -55.9854 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) -176.8993 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -177.9177 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 64.9284 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) -55.9854 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) -60.7638 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -177.9177 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) 61.1685 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) 63.8164 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) -175.0091 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) -56.6059 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) 124.4214 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -1.0232 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 179.1468 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9562 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.2138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367825 1.169065 -0.124894 2 1 0 -0.638975 1.094218 -0.500035 3 6 0 0.497060 1.646082 1.300752 4 1 0 0.009670 2.611623 1.407985 5 1 0 1.541104 1.773631 1.561436 6 6 0 -0.153117 0.645239 2.293333 7 1 0 0.354670 -0.308898 2.215688 8 1 0 -1.190105 0.491662 2.006299 9 6 0 -0.090628 1.157808 3.711106 10 1 0 -0.642329 2.062796 3.902422 11 6 0 1.378480 0.833506 -0.898252 12 1 0 2.396142 0.894313 -0.558554 13 1 0 1.232009 0.486722 -1.903462 14 6 0 0.591299 0.591808 4.684105 15 1 0 1.153963 -0.310765 4.530806 16 1 0 0.613975 1.004532 5.674713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.135174 2.522658 1.086884 0.000000 5 H 2.141446 3.076363 1.083630 1.752447 0.000000 6 C 2.528556 2.870636 1.552300 2.162639 2.163176 7 H 2.768189 3.214221 2.163176 3.049729 2.484471 8 H 2.725436 2.636006 2.162639 2.508320 3.049729 9 C 3.863315 4.247169 2.528556 2.725436 2.768189 10 H 4.247169 4.507748 2.870636 2.636006 3.214221 11 C 1.316095 2.072842 2.504555 3.217774 2.638246 12 H 2.092276 3.042256 2.762007 3.537185 2.449213 13 H 2.091820 2.416451 3.485864 4.120073 3.709069 14 C 4.848673 5.351756 3.545060 3.892416 3.471296 15 H 4.948075 5.522496 3.833278 4.427388 3.648526 16 H 5.807160 6.301226 4.422307 4.599227 4.286039 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 1.508878 2.141446 2.135174 0.000000 10 H 2.199537 3.076363 2.522658 1.077023 0.000000 11 C 3.545060 3.471296 3.892416 4.848673 5.351756 12 H 3.833278 3.648526 4.427388 4.948075 5.522496 13 H 4.422307 4.286039 4.599227 5.807160 6.301226 14 C 2.504555 2.638246 3.217774 1.316095 2.072842 15 H 2.762007 2.449213 3.537185 2.092276 3.042256 16 H 3.485864 3.709069 4.120073 2.091820 2.416451 11 12 13 14 15 11 C 0.000000 12 H 1.074583 0.000000 13 H 1.073388 1.824860 0.000000 14 C 5.642763 5.552876 6.619485 0.000000 15 H 5.552876 5.375575 6.483971 1.074583 0.000000 16 H 6.619485 6.483971 7.620947 1.073388 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 1.930963 -0.346696 2 1 0 0.613455 2.168783 -1.234369 3 6 0 -0.549880 0.547760 -0.308680 4 1 0 -1.187544 0.403308 -1.176917 5 1 0 -1.165567 0.429653 0.575194 6 6 0 0.549880 -0.547760 -0.308680 7 1 0 1.165567 -0.429653 0.575194 8 1 0 1.187544 -0.403308 -1.176917 9 6 0 -0.051799 -1.930963 -0.346696 10 1 0 -0.613455 -2.168783 -1.234369 11 6 0 -0.051799 2.820906 0.617345 12 1 0 -0.603054 2.619261 1.517448 13 1 0 0.407162 3.788658 0.546835 14 6 0 0.051799 -2.820906 0.617345 15 1 0 0.603054 -2.619261 1.517448 16 1 0 -0.407162 -3.788658 0.546835 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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 5.269494 0.397885 0.272591 -0.048110 -0.047386 -0.081859 2 H 0.397885 0.460062 -0.040288 -0.000486 0.002134 -0.000070 3 C 0.272591 -0.040288 5.464907 0.385503 0.389223 0.233633 4 H -0.048110 -0.000486 0.385503 0.512173 -0.022514 -0.050094 5 H -0.047386 0.002134 0.389223 -0.022514 0.488041 -0.042666 6 C -0.081859 -0.000070 0.233633 -0.050094 -0.042666 5.464907 7 H 0.000413 0.000191 -0.042666 0.003074 -0.001121 0.389223 8 H 0.000337 0.001577 -0.050094 -0.000965 0.003074 0.385503 9 C 0.004570 -0.000063 -0.081859 0.000337 0.000413 0.272591 10 H -0.000063 0.000002 -0.000070 0.001577 0.000191 -0.040288 11 C 0.545288 -0.040748 -0.079776 0.000964 0.001737 0.000823 12 H -0.054735 0.002314 -0.001871 0.000058 0.002201 0.000055 13 H -0.051328 -0.002132 0.002631 -0.000062 0.000057 -0.000068 14 C -0.000035 0.000000 0.000823 0.000192 0.000842 -0.079776 15 H -0.000002 0.000000 0.000055 0.000004 0.000054 -0.001871 16 H 0.000001 0.000000 -0.000068 0.000000 -0.000009 0.002631 7 8 9 10 11 12 1 C 0.000413 0.000337 0.004570 -0.000063 0.545288 -0.054735 2 H 0.000191 0.001577 -0.000063 0.000002 -0.040748 0.002314 3 C -0.042666 -0.050094 -0.081859 -0.000070 -0.079776 -0.001871 4 H 0.003074 -0.000965 0.000337 0.001577 0.000964 0.000058 5 H -0.001121 0.003074 0.000413 0.000191 0.001737 0.002201 6 C 0.389223 0.385503 0.272591 -0.040288 0.000823 0.000055 7 H 0.488041 -0.022514 -0.047386 0.002134 0.000842 0.000054 8 H -0.022514 0.512173 -0.048110 -0.000486 0.000192 0.000004 9 C -0.047386 -0.048110 5.269494 0.397885 -0.000035 -0.000002 10 H 0.002134 -0.000486 0.397885 0.460062 0.000000 0.000000 11 C 0.000842 0.000192 -0.000035 0.000000 5.194367 0.399774 12 H 0.000054 0.000004 -0.000002 0.000000 0.399774 0.468200 13 H -0.000009 0.000000 0.000001 0.000000 0.396082 -0.021613 14 C 0.001737 0.000964 0.545288 -0.040748 0.000000 0.000000 15 H 0.002201 0.000058 -0.054735 0.002314 0.000000 0.000000 16 H 0.000057 -0.000062 -0.051328 -0.002132 0.000000 0.000000 13 14 15 16 1 C -0.051328 -0.000035 -0.000002 0.000001 2 H -0.002132 0.000000 0.000000 0.000000 3 C 0.002631 0.000823 0.000055 -0.000068 4 H -0.000062 0.000192 0.000004 0.000000 5 H 0.000057 0.000842 0.000054 -0.000009 6 C -0.000068 -0.079776 -0.001871 0.002631 7 H -0.000009 0.001737 0.002201 0.000057 8 H 0.000000 0.000964 0.000058 -0.000062 9 C 0.000001 0.545288 -0.054735 -0.051328 10 H 0.000000 -0.040748 0.002314 -0.002132 11 C 0.396082 0.000000 0.000000 0.000000 12 H -0.021613 0.000000 0.000000 0.000000 13 H 0.466465 0.000000 0.000000 0.000000 14 C 0.000000 5.194367 0.399774 0.396082 15 H 0.000000 0.399774 0.468200 -0.021613 16 H 0.000000 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.207061 2 H 0.219624 3 C -0.452674 4 H 0.218349 5 H 0.225730 6 C -0.452674 7 H 0.225730 8 H 0.218349 9 C -0.207061 10 H 0.219624 11 C -0.419508 12 H 0.205563 13 H 0.209976 14 C -0.419508 15 H 0.205563 16 H 0.209976 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012563 3 C -0.008595 6 C -0.008595 9 C 0.012563 11 C -0.003969 14 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= 1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6154 XYZ= -5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3767 YYYY= -982.8678 ZZZZ= -120.6280 XXXY= 10.8427 XXXZ= 0.0000 YYYX= 48.9398 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9538 N-N= 2.132979185775D+02 E-N=-9.647767092624D+02 KE= 2.312831321420D+02 Symmetry A KE= 1.169401543372D+02 Symmetry B KE= 1.143429778048D+02 1\1\GINC-DYN1209-119\FOpt\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5 hexadiene\\0,1\C,0.3678249755,1.169064 521,-0.1248938557\H,-0.6389746485,1.0942176211,-0.5000353603\C,0.49706 00861,1.6460818784,1.3007517123\H,0.0096697817,2.6116227747,1.40798541 94\H,1.5411044058,1.7736305183,1.5614359688\C,-0.1531172188,0.64523880 16,2.2933334932\H,0.3546702707,-0.3088977388,2.2156881049\H,-1.1901047 528,0.4916623654,2.0062991194\C,-0.0906276376,1.1578083668,3.711106412 9\H,-0.6423293593,2.062795716,3.9024223763\C,1.3784804786,0.8335060668 ,-0.8982516307\H,2.3961422437,0.8943133428,-0.5585535849\H,1.232009215 1,0.4867224155,-1.9034620615\C,0.5912991279,0.591807763,4.6841046005\H ,1.1539628186,-0.3107646404,4.5308062541\H,0.6139745781,1.0045316282,5 .6747132907\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.6926024\RMSD=2 .500e-09\RMSF=1.824e-05\Dipole=-0.0698062,0.0371825,-0.0082337\Quadrup ole=0.6307913,-0.7831166,0.1523252,-1.2821092,0.6954919,1.0303713\PG=C 02 [X(C6H10)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 48.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:42:36 2013.