Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4268. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Optimisation ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.23332 1.06374 1.2934 H 2.88966 0.78506 2.09119 C 1.007 1.56976 1.57024 H 0.69509 1.69061 2.58661 H 0.35066 1.84843 0.77245 C 2.68224 0.88979 -0.16941 H 2.21351 1.63515 -0.77738 H 2.39994 -0.08239 -0.51593 C 4.21208 1.04228 -0.25848 H 4.52399 0.92142 -1.27485 H 4.49438 2.01446 0.08804 C 4.8867 -0.03049 0.61654 H 4.40764 -0.97494 0.76957 C 6.08711 0.22166 1.19273 H 6.56617 1.16611 1.03969 H 6.55584 -0.52371 1.80069 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.9999 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 2.233323 1.063735 1.293397 2 1 0 2.889659 0.785065 2.091186 3 6 0 1.006999 1.569756 1.570239 4 1 0 0.695089 1.690613 2.586608 5 1 0 0.350664 1.848427 0.772451 6 6 0 2.682239 0.889789 -0.169414 7 1 0 2.213510 1.635154 -0.777380 8 1 0 2.399935 -0.082389 -0.515932 9 6 0 4.212079 1.042282 -0.258481 10 1 0 4.523989 0.921423 -1.274850 11 1 0 4.494383 2.014460 0.088037 12 6 0 4.886698 -0.030488 0.616536 13 1 0 4.407639 -0.974936 0.769569 14 6 0 6.087112 0.221659 1.192727 15 1 0 6.566170 1.166108 1.039695 16 1 0 6.555840 -0.523707 1.800693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.148263 3.067328 2.640315 3.691219 2.432624 8 H 2.148263 2.790944 3.003658 3.959266 3.096368 9 C 2.514809 2.708485 3.727598 4.569911 4.077159 10 H 3.444314 3.744306 4.569911 5.492084 4.739981 11 H 2.732978 2.845902 3.815302 4.558768 4.203142 12 C 2.948875 2.613022 4.303765 4.940947 4.912254 13 H 3.026256 2.673674 4.322138 4.918313 4.942715 14 C 3.946000 3.368733 5.269480 5.759742 5.977444 15 H 4.341476 3.842859 5.598999 6.094066 6.258555 16 H 4.632654 3.903609 5.935094 6.314213 6.722241 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.545589 2.272510 2.790944 14 C 3.727598 4.569911 4.075197 2.509019 3.003658 15 H 4.077159 4.739981 4.619116 2.691159 3.096368 16 H 4.569911 5.492084 4.778395 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691219 2.105120 2.425200 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 1.354526 -0.482245 0.040679 2 1 0 0.723152 -1.346037 0.052128 3 6 0 2.690451 -0.621743 -0.139352 4 1 0 3.113859 -1.595675 -0.270045 5 1 0 3.321824 0.242049 -0.150803 6 6 0 0.745134 0.919489 0.228780 7 1 0 1.335756 1.638920 -0.298937 8 1 0 0.730205 1.165110 1.270100 9 6 0 -0.692824 0.932272 -0.322322 10 1 0 -1.116232 1.906204 -0.191628 11 1 0 -0.677895 0.686651 -1.363642 12 6 0 -1.542877 -0.103171 0.437197 13 1 0 -1.316252 -0.337336 1.456367 14 6 0 -2.577954 -0.717780 -0.185248 15 1 0 -2.804579 -0.483615 -1.204418 16 1 0 -3.168576 -1.437210 0.342470 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949558 1.7598772 1.5583797 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 215.8553169146 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= 9.19D-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=4722697. 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) = -231.680690667 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311986 0.394423 0.538754 -0.051284 -0.054627 0.270990 2 H 0.394423 0.428356 -0.036862 -0.001150 0.001878 -0.031507 3 C 0.538754 -0.036862 5.212627 0.394393 0.400392 -0.084349 4 H -0.051284 -0.001150 0.394393 0.465251 -0.019057 0.002630 5 H -0.054627 0.001878 0.400392 -0.019057 0.465645 -0.001384 6 C 0.270990 -0.031507 -0.084349 0.002630 -0.001384 5.448924 7 H -0.045176 0.001549 -0.000328 0.000062 0.001607 0.395193 8 H -0.048435 0.001099 -0.001252 -0.000062 0.000284 0.384550 9 C -0.089802 -0.004335 0.002707 -0.000074 0.000004 0.248611 10 H 0.004117 0.000094 -0.000049 0.000000 0.000000 -0.042987 11 H -0.000067 0.000496 0.000188 -0.000003 0.000009 -0.042144 12 C -0.005981 0.004838 0.000104 0.000000 -0.000002 -0.088569 13 H 0.000127 0.000157 -0.000025 0.000000 0.000000 -0.002099 14 C -0.000387 0.000844 0.000012 0.000000 0.000000 0.002681 15 H -0.000002 0.000012 0.000000 0.000000 0.000000 0.000019 16 H -0.000002 0.000027 0.000000 0.000000 0.000000 -0.000076 7 8 9 10 11 12 1 C -0.045176 -0.048435 -0.089802 0.004117 -0.000067 -0.005981 2 H 0.001549 0.001099 -0.004335 0.000094 0.000496 0.004838 3 C -0.000328 -0.001252 0.002707 -0.000049 0.000188 0.000104 4 H 0.000062 -0.000062 -0.000074 0.000000 -0.000003 0.000000 5 H 0.001607 0.000284 0.000004 0.000000 0.000009 -0.000002 6 C 0.395193 0.384550 0.248611 -0.042987 -0.042144 -0.088569 7 H 0.480606 -0.021844 -0.039105 -0.001541 -0.001289 0.003823 8 H -0.021844 0.502964 -0.046765 -0.001435 0.003274 -0.002003 9 C -0.039105 -0.046765 5.446335 0.387249 0.389456 0.272556 10 H -0.001541 -0.001435 0.387249 0.490427 -0.021378 -0.046075 11 H -0.001289 0.003274 0.389456 -0.021378 0.484241 -0.046859 12 C 0.003823 -0.002003 0.272556 -0.046075 -0.046859 5.307826 13 H 0.000029 0.001851 -0.032774 0.001007 0.001736 0.397992 14 C -0.000063 0.000031 -0.084069 -0.001143 -0.000018 0.537397 15 H 0.000001 0.000002 -0.001363 0.000254 0.001619 -0.054026 16 H 0.000001 0.000001 0.002611 -0.000058 0.000058 -0.051294 13 14 15 16 1 C 0.000127 -0.000387 -0.000002 -0.000002 2 H 0.000157 0.000844 0.000012 0.000027 3 C -0.000025 0.000012 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002099 0.002681 0.000019 -0.000076 7 H 0.000029 -0.000063 0.000001 0.000001 8 H 0.001851 0.000031 0.000002 0.000001 9 C -0.032774 -0.084069 -0.001363 0.002611 10 H 0.001007 -0.001143 0.000254 -0.000058 11 H 0.001736 -0.000018 0.001619 0.000058 12 C 0.397992 0.537397 -0.054026 -0.051294 13 H 0.443255 -0.038507 0.001957 -0.001271 14 C -0.038507 5.214323 0.400032 0.393950 15 H 0.001957 0.400032 0.461016 -0.018763 16 H -0.001271 0.393950 -0.018763 0.464194 Mulliken charges: 1 1 C -0.224634 2 H 0.240081 3 C -0.426312 4 H 0.209293 5 H 0.205252 6 C -0.460480 7 H 0.226477 8 H 0.227743 9 C -0.451244 10 H 0.231518 11 H 0.230682 12 C -0.229727 13 H 0.226565 14 C -0.425081 15 H 0.209243 16 H 0.210623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015448 3 C -0.011767 6 C -0.006260 9 C 0.010957 12 C -0.003161 14 C -0.005215 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2915 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5537 YYYX= -4.5771 YYYZ= -1.5140 ZZZX= 3.4500 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1740 YYXZ= -4.5380 ZZXY= 4.7563 N-N= 2.158553169146D+02 E-N=-9.698064481060D+02 KE= 2.311302372215D+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 -0.055207776 0.021999432 -0.010367449 2 1 0.003716153 -0.001960468 -0.001419663 3 6 0.050305217 -0.020237903 -0.003792334 4 1 -0.005349496 0.001874569 0.000369549 5 1 -0.004687200 0.002457990 0.001650461 6 6 0.012343090 0.006566830 0.026848214 7 1 -0.007263930 0.004395253 -0.005306538 8 1 -0.002916839 -0.009718694 -0.005049488 9 6 -0.008174113 -0.026920859 0.011891895 10 1 0.004276197 -0.000228101 -0.010674035 11 1 0.004135447 0.008035688 0.001576235 12 6 0.050890723 0.030755851 0.011478002 13 1 -0.003741448 -0.001994873 -0.003031783 14 6 -0.047930955 -0.017314079 -0.018724565 15 1 0.004200749 0.000725338 0.003016340 16 1 0.005404178 0.001564027 0.001535159 ------------------------------------------------------------------- Cartesian Forces: Max 0.055207776 RMS 0.018070892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042770003 RMS 0.009151992 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=-1.56859146D-02 EMin= 2.36824091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654499 RMS(Int)= 0.00205097 Iteration 2 RMS(Cart)= 0.00267762 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R2 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R3 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R4 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R5 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R6 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R7 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R10 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R11 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R12 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R13 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R14 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A2 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A3 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A4 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A5 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A6 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A7 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A8 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A12 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A13 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A14 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A15 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A16 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A17 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A18 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A19 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A20 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A21 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A22 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A23 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D2 3.14159 -0.00046 0.00000 -0.01126 -0.01128 3.13032 D3 3.14159 -0.00024 0.00000 -0.00527 -0.00525 3.13634 D4 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D5 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D6 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D7 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D8 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D9 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D10 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D11 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D12 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D13 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D14 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D15 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D16 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D17 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D18 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D19 -1.04720 -0.00066 0.00000 0.01928 0.01924 -1.02796 D20 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D21 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D22 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D23 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D24 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D25 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D26 0.00000 0.00084 0.00000 0.02208 0.02217 0.02218 D27 -3.14159 0.00080 0.00000 0.02100 0.02110 -3.12049 D28 -3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D29 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.199290 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.153202 1.089271 1.289157 2 1 0 2.802555 0.802896 2.093079 3 6 0 0.974131 1.603570 1.559455 4 1 0 0.644488 1.736585 2.571751 5 1 0 0.309597 1.907831 0.773708 6 6 0 2.671818 0.870684 -0.127033 7 1 0 2.190049 1.596463 -0.769861 8 1 0 2.392411 -0.120974 -0.468318 9 6 0 4.216389 1.019837 -0.230372 10 1 0 4.519359 0.912764 -1.267287 11 1 0 4.500200 2.008334 0.106311 12 6 0 4.967850 -0.018582 0.594441 13 1 0 4.513098 -0.987629 0.682914 14 6 0 6.124914 0.207132 1.175780 15 1 0 6.596541 1.168469 1.109409 16 1 0 6.628726 -0.559703 1.731948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072362 0.000000 3 C 1.314447 2.066147 0.000000 4 H 2.083334 2.399615 1.072894 0.000000 5 H 2.081972 3.029267 1.073116 1.836964 0.000000 6 C 1.523922 2.224992 2.502699 3.484723 2.732599 7 H 2.120886 3.033371 2.627588 3.684395 2.452683 8 H 2.147239 2.753636 3.016195 3.968348 3.161770 9 C 2.563304 2.728446 3.749194 4.596096 4.130342 10 H 3.487874 3.775123 4.586537 5.516478 4.783086 11 H 2.784278 2.877903 3.835182 4.584622 4.244605 12 C 3.103581 2.758487 4.417287 5.067725 5.044058 13 H 3.201587 2.849651 4.472910 5.094625 5.105032 14 C 4.070076 3.497777 5.350496 5.858586 6.072227 15 H 4.447678 3.936443 5.657150 6.155334 6.339165 16 H 4.790145 4.077583 6.056727 6.464465 6.851155 6 7 8 9 10 6 C 0.000000 7 H 1.082628 0.000000 8 H 1.085323 1.755410 0.000000 9 C 1.555193 2.174764 2.164477 0.000000 10 H 2.171488 2.478016 2.496172 1.085564 0.000000 11 H 2.166029 2.504819 3.050725 1.082142 1.757104 12 C 2.565752 3.490827 2.787979 1.524246 2.129456 13 H 2.738550 3.766251 2.563931 2.225320 2.723016 14 C 3.749866 4.604229 4.091734 2.506037 3.007374 15 H 4.125642 4.809575 4.671894 2.735367 3.166821 16 H 4.599884 5.532626 4.793747 3.487838 3.951328 11 12 13 14 15 11 H 0.000000 12 C 2.136669 0.000000 13 H 3.050973 1.074095 0.000000 14 C 2.650997 1.314419 2.065991 0.000000 15 H 2.471077 2.080124 3.028431 1.072850 0.000000 16 H 3.710543 2.084524 2.399890 1.072933 1.837163 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 1.437901 -0.464320 0.059534 2 1 0 0.813335 -1.334994 0.102020 3 6 0 2.731095 -0.602340 -0.131178 4 1 0 3.176761 -1.572362 -0.238609 5 1 0 3.376671 0.252989 -0.187941 6 6 0 0.750654 0.885692 0.225357 7 1 0 1.346225 1.624615 -0.295577 8 1 0 0.723357 1.153908 1.276662 9 6 0 -0.701315 0.892582 -0.331747 10 1 0 -1.116776 1.891316 -0.240247 11 1 0 -0.679513 0.628337 -1.380904 12 6 0 -1.621898 -0.074758 0.403171 13 1 0 -1.435030 -0.218938 1.451013 14 6 0 -2.618113 -0.713524 -0.168870 15 1 0 -2.821171 -0.593197 -1.215434 16 1 0 -3.253799 -1.371678 0.391416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975018 1.6844119 1.5098503 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 215.3570825346 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 0.002033 -0.001162 Ang= 1.37 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=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.002795790 -0.000662821 -0.005433771 2 1 0.002296295 -0.002232509 0.000599243 3 6 0.001629327 0.000261376 0.000841711 4 1 -0.002147545 0.000662056 -0.000644956 5 1 -0.002735613 0.001317672 0.001084127 6 6 0.003982030 0.001655333 0.006962436 7 1 0.000808993 -0.001325386 -0.003724776 8 1 -0.000054829 -0.000880862 -0.000356076 9 6 -0.002930045 -0.005070959 0.004821247 10 1 -0.002051010 0.001026932 -0.001156122 11 1 0.000912997 0.001811526 -0.001626145 12 6 -0.004083008 0.004354613 -0.002185669 13 1 -0.001556571 -0.001707999 -0.002123427 14 6 -0.001452270 -0.000732721 0.000949281 15 1 0.002732256 0.000247440 0.001791661 16 1 0.001853205 0.001276310 0.000201236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006962436 RMS 0.002468563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006458619 RMS 0.002010562 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714554D-03 EMin= 2.33992176D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213014 RMS(Int)= 0.00671693 Iteration 2 RMS(Cart)= 0.00896401 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R2 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R3 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R4 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R5 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R6 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R7 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R8 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R9 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R10 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R11 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R12 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R13 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R14 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R15 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 A1 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A2 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A3 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A4 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A5 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A6 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 A7 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A8 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A12 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A13 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A14 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A15 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A16 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A17 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A18 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A19 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A20 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A21 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A22 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A23 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A24 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 D1 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D2 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 D3 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D4 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D5 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D6 1.56580 -0.00118 -0.00020 -0.13341 -0.13358 1.43221 D7 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D8 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D9 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D10 2.58723 -0.00080 -0.00121 -0.11247 -0.11373 2.47349 D11 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D12 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D13 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D14 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D15 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D16 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D17 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D18 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D19 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D20 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D21 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D22 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D23 1.59625 0.00162 0.00100 0.18062 0.18174 1.77799 D24 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D25 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27640 D26 0.02218 0.00033 0.00087 0.01445 0.01538 0.03755 D27 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D28 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D29 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.453650 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184210 1.060039 1.278447 2 1 0 2.828314 0.693005 2.058429 3 6 0 1.057592 1.662047 1.589879 4 1 0 0.751114 1.793225 2.610143 5 1 0 0.391886 2.049487 0.839644 6 6 0 2.667643 0.817916 -0.136717 7 1 0 2.163543 1.499865 -0.813765 8 1 0 2.410762 -0.194327 -0.442044 9 6 0 4.194879 1.004133 -0.271476 10 1 0 4.465021 0.905721 -1.320376 11 1 0 4.463640 2.006676 0.045412 12 6 0 4.973252 -0.015648 0.533877 13 1 0 4.611412 -1.028522 0.471351 14 6 0 6.040517 0.251018 1.254141 15 1 0 6.426190 1.249911 1.349470 16 1 0 6.575351 -0.517598 1.778667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076084 0.000000 3 C 1.314789 2.072207 0.000000 4 H 2.089196 2.414463 1.073348 0.000000 5 H 2.093795 3.043298 1.075233 1.824659 0.000000 6 C 1.514933 2.204560 2.507181 3.488489 2.765704 7 H 2.138043 3.056541 2.650836 3.715395 2.484877 8 H 2.141227 2.685903 3.066905 4.002580 3.279221 9 C 2.539327 2.718963 3.706759 4.559157 4.097574 10 H 3.461184 3.760370 4.544467 5.479940 4.750190 11 H 2.759040 2.907277 3.755703 4.517329 4.148712 12 C 3.080624 2.725290 4.388871 5.040769 5.034599 13 H 3.302242 2.943112 4.595639 5.238185 5.235855 14 C 3.940331 3.340730 5.189727 5.674058 5.942502 15 H 4.246821 3.709107 5.389758 5.838747 6.108360 16 H 4.692684 3.947671 5.935668 6.320838 6.760690 6 7 8 9 10 6 C 0.000000 7 H 1.085156 0.000000 8 H 1.088049 1.752022 0.000000 9 C 1.544437 2.160129 2.156032 0.000000 10 H 2.153909 2.430321 2.490291 1.087590 0.000000 11 H 2.161464 2.507088 3.048989 1.085239 1.754275 12 C 2.541723 3.465167 2.747854 1.514731 2.132012 13 H 2.749058 3.746508 2.524486 2.203855 2.640647 14 C 3.692172 4.568017 4.031190 2.510193 3.088521 15 H 4.064732 4.786671 4.628067 2.768866 3.330575 16 H 4.552195 5.500447 4.730736 3.490759 4.010412 11 12 13 14 15 11 H 0.000000 12 C 2.141984 0.000000 13 H 3.068499 1.077382 0.000000 14 C 2.651397 1.314894 2.071792 0.000000 15 H 2.474846 2.092333 3.042330 1.074998 0.000000 16 H 3.719605 2.090019 2.413954 1.073287 1.824979 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 1.399992 -0.449277 0.131060 2 1 0 0.756691 -1.292736 0.311887 3 6 0 2.673402 -0.642772 -0.132867 4 1 0 3.099712 -1.627285 -0.165565 5 1 0 3.345828 0.173471 -0.327073 6 6 0 0.736260 0.909733 0.218081 7 1 0 1.342492 1.643400 -0.303244 8 1 0 0.673134 1.219137 1.259299 9 6 0 -0.685627 0.904324 -0.384823 10 1 0 -1.070852 1.921346 -0.373787 11 1 0 -0.635443 0.582122 -1.419913 12 6 0 -1.635336 0.011061 0.386243 13 1 0 -1.575187 0.088585 1.459148 14 6 0 -2.513846 -0.800935 -0.159492 15 1 0 -2.597533 -0.913601 -1.225289 16 1 0 -3.187918 -1.387243 0.435331 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131799 1.7603035 1.5571542 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 216.2941324821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 0.004285 -0.000795 Ang= 3.74 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=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 0.001694199 -0.001761970 -0.001618508 2 1 -0.000467696 -0.000640136 -0.000309951 3 6 -0.001223984 0.001574760 0.000263893 4 1 0.000051874 0.000303770 0.000070769 5 1 0.000082603 -0.000118323 0.000186078 6 6 -0.001536865 0.001284866 0.001406138 7 1 -0.000543656 -0.001162548 0.000054642 8 1 0.000298833 0.000141585 0.000576063 9 6 0.001629905 0.000586172 0.001527439 10 1 -0.000197286 -0.000368224 0.000404324 11 1 0.000500120 -0.000512696 -0.000831022 12 6 -0.001687805 0.000351184 -0.003044666 13 1 0.000665152 -0.000152085 -0.000961513 14 6 0.000850508 0.000739466 0.002103084 15 1 0.000074961 -0.000313692 -0.000282966 16 1 -0.000190862 0.000047872 0.000456197 ------------------------------------------------------------------- Cartesian Forces: Max 0.003044666 RMS 0.001002438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001939224 RMS 0.000593404 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= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422487D-03 EMin= 1.53720316D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176025 RMS(Int)= 0.02448764 Iteration 2 RMS(Cart)= 0.04413531 RMS(Int)= 0.00092886 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R2 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R3 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R4 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R5 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R6 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R7 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R8 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R9 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R10 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R11 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R12 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R13 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R14 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R15 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 A1 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A2 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A3 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A4 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A5 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A6 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 A7 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A8 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00312 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A12 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A13 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A14 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A15 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A16 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A17 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A18 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A19 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A20 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A21 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A22 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A23 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A24 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 D1 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 D2 3.13250 -0.00007 0.00141 -0.01085 -0.00945 3.12305 D3 3.12156 0.00037 -0.00952 0.03086 0.02134 -3.14029 D4 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D5 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D6 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D7 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D8 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D9 -1.69963 -0.00055 -0.07831 -0.13870 -0.21701 -1.91663 D10 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D11 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D12 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D13 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D14 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D15 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D16 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D17 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D18 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D19 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D20 0.76254 0.00064 0.11663 0.13527 0.25189 1.01444 D21 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D22 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D23 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D24 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D25 -0.27640 0.00101 0.11522 0.17368 0.28886 0.01246 D26 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01097 D27 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D28 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 D29 0.01237 -0.00025 0.00306 -0.00577 -0.00270 0.00967 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.620764 0.001800 NO RMS Displacement 0.185698 0.001200 NO Predicted change in Energy=-1.534292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.212681 0.995461 1.278407 2 1 0 2.810397 0.520148 2.037440 3 6 0 1.190385 1.750220 1.623868 4 1 0 0.920269 1.904930 2.651474 5 1 0 0.578011 2.256397 0.898970 6 6 0 2.654616 0.731768 -0.139067 7 1 0 2.093482 1.355971 -0.826804 8 1 0 2.437228 -0.302757 -0.398199 9 6 0 4.167058 0.986982 -0.331572 10 1 0 4.401037 0.906432 -1.390704 11 1 0 4.405757 1.999953 -0.024009 12 6 0 5.011789 -0.003496 0.428621 13 1 0 4.839570 -1.037072 0.173511 14 6 0 5.904291 0.302496 1.347625 15 1 0 6.097696 1.318233 1.642217 16 1 0 6.481059 -0.448718 1.853302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076716 0.000000 3 C 1.316849 2.075706 0.000000 4 H 2.093507 2.422238 1.073718 0.000000 5 H 2.099066 3.048643 1.075497 1.819873 0.000000 6 C 1.508003 2.192312 2.507819 3.488751 2.777464 7 H 2.139179 3.068625 2.641365 3.711630 2.466924 8 H 2.132323 2.597839 3.139759 4.059008 3.418861 9 C 2.532132 2.769599 3.642369 4.503645 4.000863 10 H 3.452678 3.798885 4.484184 5.426965 4.656237 11 H 2.741327 2.997427 3.621668 4.394981 3.945795 12 C 3.091126 2.776442 4.371186 5.032266 4.998673 13 H 3.500362 3.164919 4.815504 5.491502 5.434530 14 C 3.756724 3.177325 4.938939 5.395209 5.691070 15 H 3.915339 3.405800 4.926321 5.307406 5.647963 16 H 4.542599 3.800837 5.734038 6.090904 6.563106 6 7 8 9 10 6 C 0.000000 7 H 1.085119 0.000000 8 H 1.088416 1.747354 0.000000 9 C 1.545856 2.163590 2.158744 0.000000 10 H 2.155711 2.417619 2.510727 1.087656 0.000000 11 H 2.165185 2.530969 3.052474 1.085211 1.750333 12 C 2.533604 3.455540 2.720579 1.507485 2.123895 13 H 2.828520 3.777338 2.576299 2.191843 2.533039 14 C 3.599293 4.512229 3.928709 2.511215 3.181659 15 H 3.920677 4.704382 4.493321 2.780815 3.499549 16 H 4.472666 5.448917 4.630672 3.491347 4.084911 11 12 13 14 15 11 H 0.000000 12 C 2.141485 0.000000 13 H 3.074204 1.078434 0.000000 14 C 2.647328 1.317102 2.075238 0.000000 15 H 2.470569 2.097374 3.047530 1.075134 0.000000 16 H 3.718489 2.094443 2.421227 1.073635 1.820341 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 1.360430 -0.419296 0.247030 2 1 0 0.735112 -1.220755 0.601937 3 6 0 2.590822 -0.671635 -0.148639 4 1 0 3.004164 -1.662239 -0.121756 5 1 0 3.242848 0.096142 -0.525568 6 6 0 0.709620 0.941013 0.238144 7 1 0 1.351787 1.658311 -0.262444 8 1 0 0.583206 1.287161 1.262278 9 6 0 -0.672066 0.917930 -0.454736 10 1 0 -1.032667 1.940090 -0.545037 11 1 0 -0.566991 0.522334 -1.459795 12 6 0 -1.683550 0.113375 0.321218 13 1 0 -1.852135 0.449559 1.331950 14 6 0 -2.341276 -0.931284 -0.137958 15 1 0 -2.193785 -1.308265 -1.133972 16 1 0 -3.055420 -1.462958 0.462052 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824841 1.8768841 1.6236152 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 217.2632403869 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 0.007906 -0.005793 Ang= 4.17 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=4722958. 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) = -231.692401984 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.000260953 0.000498553 0.001662746 2 1 -0.001393365 0.000021547 -0.000246269 3 6 0.000245240 0.001107493 -0.000381669 4 1 0.000612992 -0.000596962 0.000147934 5 1 0.000568859 -0.000944684 -0.000507268 6 6 -0.003456860 -0.000767397 -0.001286623 7 1 -0.000128475 0.000153690 0.000850466 8 1 0.000882050 0.000116253 0.000287432 9 6 0.003115612 0.002895876 -0.001364852 10 1 -0.000581220 -0.000395218 0.000221693 11 1 -0.000376503 -0.000800996 0.000326642 12 6 0.000441440 -0.001521370 0.001018277 13 1 0.001082002 0.000531011 0.000095511 14 6 -0.000391569 0.000249530 0.000896024 15 1 -0.000438760 0.000017544 -0.001256670 16 1 -0.000442395 -0.000564872 -0.000463375 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456860 RMS 0.001065488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002490076 RMS 0.000663723 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.69003071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09368006 RMS(Int)= 0.00379632 Iteration 2 RMS(Cart)= 0.00510213 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R2 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R3 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R4 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R5 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R6 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R7 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R8 2.92125 0.00249 0.00077 0.00764 0.00840 2.92965 R9 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R10 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R11 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R12 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R13 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R14 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R15 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 A1 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A2 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A3 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A4 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A5 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A6 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 A7 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A8 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A12 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A13 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A14 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A15 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A16 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A17 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A18 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A19 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A20 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A21 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A22 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A23 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A24 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 D1 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D2 3.12305 0.00044 -0.00270 0.02744 0.02472 -3.13542 D3 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D4 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D5 -2.99987 -0.00025 -0.05785 -0.10580 -0.16368 3.11964 D6 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D7 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D8 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01858 D9 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D10 2.25940 -0.00016 -0.06125 -0.09393 -0.15515 2.10425 D11 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D12 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D13 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D14 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D15 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D16 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D17 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D18 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D19 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D20 1.01444 0.00027 0.07206 0.03365 0.10572 1.12016 D21 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D22 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D23 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D24 -3.13323 -0.00008 0.07421 0.02470 0.09893 -3.03431 D25 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D26 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D27 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D28 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D29 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.283581 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207656 0.951907 1.283978 2 1 0 2.722093 0.386829 2.040726 3 6 0 1.268186 1.806469 1.628307 4 1 0 0.988802 1.957081 2.653900 5 1 0 0.728075 2.385084 0.900965 6 6 0 2.643144 0.679017 -0.133526 7 1 0 2.054791 1.276552 -0.821261 8 1 0 2.462998 -0.366063 -0.376137 9 6 0 4.148028 0.986061 -0.344442 10 1 0 4.365619 0.924049 -1.407724 11 1 0 4.355089 2.000980 -0.024717 12 6 0 5.029758 0.011539 0.396180 13 1 0 4.962118 -1.011582 0.064716 14 6 0 5.850201 0.325081 1.376437 15 1 0 5.956422 1.335564 1.726399 16 1 0 6.462346 -0.411618 1.861278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075466 0.000000 3 C 1.315843 2.073479 0.000000 4 H 2.091091 2.417845 1.073583 0.000000 5 H 2.095198 3.044370 1.074961 1.823169 0.000000 6 C 1.507792 2.195217 2.503141 3.484256 2.765560 7 H 2.135602 3.070483 2.626775 3.698134 2.440304 8 H 2.135000 2.544641 3.188302 4.092844 3.494246 9 C 2.533371 2.842780 3.585847 4.462471 3.899280 10 H 3.450050 3.857666 4.426086 5.382084 4.549329 11 H 2.724832 3.088400 3.507034 4.302185 3.762931 12 C 3.104310 2.858441 4.346186 5.021130 4.938926 13 H 3.595685 3.298162 4.902179 5.595004 5.492155 14 C 3.697242 3.198461 4.822117 5.284745 5.541287 15 H 3.794229 3.385230 4.712847 5.091541 5.396151 16 H 4.504983 3.828735 5.652741 6.016533 6.451791 6 7 8 9 10 6 C 0.000000 7 H 1.084521 0.000000 8 H 1.087890 1.750129 0.000000 9 C 1.550303 2.166422 2.160688 0.000000 10 H 2.156511 2.410004 2.519629 1.087087 0.000000 11 H 2.165683 2.539813 3.050639 1.084048 1.752883 12 C 2.534175 3.454395 2.706901 1.508529 2.127868 13 H 2.876641 3.804347 2.618520 2.195616 2.504108 14 C 3.562369 4.487796 3.875867 2.509126 3.211588 15 H 3.855928 4.660126 4.418167 2.771430 3.538746 16 H 4.444663 5.428855 4.582891 3.489237 4.106901 11 12 13 14 15 11 H 0.000000 12 C 2.142477 0.000000 13 H 3.074413 1.077600 0.000000 14 C 2.647118 1.316184 2.072673 0.000000 15 H 2.464438 2.093138 3.042848 1.074630 0.000000 16 H 3.717276 2.092339 2.416253 1.073553 1.823950 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 1.354307 -0.401998 0.314499 2 1 0 0.783233 -1.173834 0.799030 3 6 0 2.541362 -0.677658 -0.181842 4 1 0 2.968844 -1.660085 -0.113459 5 1 0 3.144194 0.067806 -0.668069 6 6 0 0.697189 0.954245 0.267192 7 1 0 1.355933 1.666141 -0.218037 8 1 0 0.523452 1.311400 1.279991 9 6 0 -0.657894 0.913338 -0.484815 10 1 0 -1.004409 1.934238 -0.624279 11 1 0 -0.509915 0.478887 -1.466912 12 6 0 -1.702283 0.139138 0.280382 13 1 0 -1.986005 0.565325 1.228584 14 6 0 -2.271285 -0.974996 -0.128619 15 1 0 -2.025773 -1.423985 -1.073586 16 1 0 -3.017924 -1.478312 0.455949 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254174 1.9285765 1.6586718 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 217.6819647070 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 0.003379 -0.002956 Ang= 1.45 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=4722958. 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) = -231.692602746 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000448029 -0.001976702 0.000297167 2 1 0.000247398 0.000672946 0.000064498 3 6 -0.001033900 0.000190874 0.000056908 4 1 0.000568014 0.000329481 0.000063985 5 1 0.000350051 -0.000040323 -0.000160601 6 6 -0.001335891 0.000077790 -0.000620343 7 1 -0.000032381 0.000305957 0.000293826 8 1 0.000183538 0.000390785 0.000231532 9 6 0.001022531 0.000794402 -0.000555365 10 1 0.000159914 -0.000239089 0.000258178 11 1 -0.000214191 -0.000316352 0.000267931 12 6 0.000961575 -0.000487103 -0.001003077 13 1 -0.000464942 0.000073422 0.000602474 14 6 0.001034907 0.000491046 -0.000048810 15 1 -0.000526714 -0.000061043 0.000078104 16 1 -0.000471881 -0.000206090 0.000173594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976702 RMS 0.000577474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497841 RMS 0.000332428 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74493804D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28812 -0.04650 Iteration 1 RMS(Cart)= 0.01520193 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R2 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R3 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R4 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R5 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R6 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R7 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R8 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R9 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R10 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R11 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R12 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R13 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R14 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R15 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 A1 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A2 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A3 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A4 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A5 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A6 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 A7 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A8 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A12 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A13 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A14 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A15 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A16 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A17 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A18 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A19 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A20 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A21 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A22 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A23 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A24 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 D1 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D2 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 D3 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D4 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D5 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D6 1.06505 0.00026 0.03216 -0.01673 0.01544 1.08049 D7 -1.04071 0.00041 0.03196 -0.01441 0.01755 -1.02316 D8 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D9 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D10 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D11 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D12 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D13 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D14 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D15 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D16 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D17 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D18 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D19 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D20 1.12016 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D21 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D22 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D23 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D24 -3.03431 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D25 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D26 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D27 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D28 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D29 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.051612 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.207866 0.935918 1.279918 2 1 0 2.732025 0.374875 2.032537 3 6 0 1.278094 1.797782 1.632760 4 1 0 1.016114 1.956825 2.661570 5 1 0 0.740827 2.383423 0.909141 6 6 0 2.640631 0.678775 -0.142146 7 1 0 2.052487 1.286958 -0.820599 8 1 0 2.459989 -0.362942 -0.396047 9 6 0 4.147997 0.985958 -0.350837 10 1 0 4.368505 0.921385 -1.413059 11 1 0 4.352314 2.000702 -0.030060 12 6 0 5.028067 0.013554 0.396655 13 1 0 4.948068 -1.014220 0.084049 14 6 0 5.844049 0.333781 1.378496 15 1 0 5.947061 1.346992 1.721113 16 1 0 6.441233 -0.402817 1.881590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075150 0.000000 3 C 1.315973 2.073259 0.000000 4 H 2.090810 2.417147 1.073489 0.000000 5 H 2.094028 3.043214 1.074828 1.824494 0.000000 6 C 1.508533 2.197716 2.501795 3.483287 2.760486 7 H 2.135309 3.071491 2.622899 3.694360 2.432013 8 H 2.135289 2.552724 3.190872 4.100624 3.493072 9 C 2.534950 2.838815 3.581908 4.452625 3.892205 10 H 3.452636 3.853423 4.426706 5.377105 4.548650 11 H 2.729188 3.085929 3.500997 4.286844 3.751188 12 C 3.095875 2.842265 4.332866 5.000191 4.925378 13 H 3.569572 3.261447 4.875918 5.561563 5.470432 14 C 3.687020 3.180276 4.801656 5.252572 5.519439 15 H 3.787507 3.373196 4.691511 5.056737 5.370135 16 H 4.480581 3.792863 5.618056 5.967260 6.418988 6 7 8 9 10 6 C 0.000000 7 H 1.084481 0.000000 8 H 1.087323 1.751706 0.000000 9 C 1.552439 2.168510 2.161237 0.000000 10 H 2.158617 2.418386 2.515202 1.086788 0.000000 11 H 2.165621 2.534479 3.049861 1.083674 1.754387 12 C 2.536272 3.457939 2.713882 1.509582 2.129377 13 H 2.870830 3.807650 2.616332 2.197715 2.514715 14 C 3.562761 4.485589 3.884108 2.508490 3.211742 15 H 3.853664 4.650979 4.423337 2.767663 3.534970 16 H 4.439586 5.423859 4.586886 3.488747 4.111498 11 12 13 14 15 11 H 0.000000 12 C 2.141841 0.000000 13 H 3.075337 1.077239 0.000000 14 C 2.643469 1.316200 2.072554 0.000000 15 H 2.457063 2.092079 3.041922 1.074522 0.000000 16 H 3.714147 2.091753 2.415473 1.073456 1.825319 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 1.349923 -0.399057 0.324380 2 1 0 0.771075 -1.168730 0.802382 3 6 0 2.529696 -0.685347 -0.183517 4 1 0 2.943238 -1.674512 -0.129548 5 1 0 3.131665 0.055534 -0.677465 6 6 0 0.700202 0.961094 0.264998 7 1 0 1.362287 1.662969 -0.230092 8 1 0 0.529129 1.328352 1.274020 9 6 0 -0.658650 0.918990 -0.484545 10 1 0 -1.008353 1.938944 -0.620596 11 1 0 -0.510451 0.484709 -1.466271 12 6 0 -1.698722 0.137952 0.281658 13 1 0 -1.967617 0.547087 1.241214 14 6 0 -2.262816 -0.977011 -0.131909 15 1 0 -2.016655 -1.417825 -1.080425 16 1 0 -2.992112 -1.496253 0.460393 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605447 1.9414713 1.6660452 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 217.7723555392 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000300 0.000277 Ang= -0.05 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=4722985. 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) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000917691 0.000358534 -0.000051001 2 1 -0.000203439 -0.000149656 -0.000083234 3 6 -0.000183977 0.000433540 0.000118660 4 1 -0.000174936 -0.000132178 -0.000018338 5 1 -0.000090579 -0.000106423 -0.000000280 6 6 -0.000762858 -0.000731764 0.000065035 7 1 0.000076080 0.000029176 0.000115300 8 1 0.000020902 0.000106991 -0.000182638 9 6 0.000598212 0.000157955 -0.000087096 10 1 0.000015229 -0.000021078 0.000091111 11 1 0.000017032 -0.000037204 0.000029106 12 6 -0.000626356 -0.000108526 -0.000025216 13 1 0.000085569 0.000034807 -0.000177778 14 6 0.000026666 0.000139541 0.000450215 15 1 0.000131057 -0.000010847 -0.000120467 16 1 0.000153706 0.000037132 -0.000123381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917691 RMS 0.000276750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000472072 RMS 0.000133907 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85406171D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77501 0.22124 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419550 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R2 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R3 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R4 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R5 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R6 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R7 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R8 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R9 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R10 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R11 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R12 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R13 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R14 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R15 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 A1 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A2 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A3 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A4 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A5 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A6 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 A7 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A8 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A12 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A13 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A14 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A15 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A16 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A17 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A18 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A19 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A20 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A21 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A22 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A23 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A24 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 D1 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D2 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 D3 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D4 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D5 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D6 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D7 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D8 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D9 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D10 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D11 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D12 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D13 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D14 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D15 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D16 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D17 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D18 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D19 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D20 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D21 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D22 -0.99477 0.00005 -0.01300 0.00064 -0.01235 -1.00712 D23 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D24 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D25 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D26 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D27 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D28 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 D29 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.051983 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206615 0.943386 1.280929 2 1 0 2.733460 0.387413 2.035312 3 6 0 1.264926 1.794449 1.630218 4 1 0 0.996733 1.950351 2.657906 5 1 0 0.720730 2.370340 0.903992 6 6 0 2.641064 0.684749 -0.140527 7 1 0 2.057371 1.297471 -0.818554 8 1 0 2.455656 -0.355272 -0.397300 9 6 0 4.150824 0.985844 -0.345804 10 1 0 4.373941 0.920449 -1.407301 11 1 0 4.359176 1.999431 -0.024086 12 6 0 5.025838 0.009822 0.402676 13 1 0 4.933939 -1.019084 0.097190 14 6 0 5.856377 0.330127 1.372763 15 1 0 5.974569 1.345270 1.704428 16 1 0 6.454108 -0.407798 1.873239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075066 0.000000 3 C 1.316468 2.073751 0.000000 4 H 2.091378 2.417978 1.073488 0.000000 5 H 2.094310 3.043512 1.074805 1.824496 0.000000 6 C 1.508700 2.198004 2.502144 3.483791 2.760420 7 H 2.134356 3.070806 2.621343 3.692829 2.429984 8 H 2.136582 2.558584 3.185900 4.096173 3.483143 9 C 2.535352 2.834916 3.589834 4.461035 3.904403 10 H 3.453173 3.850569 4.433550 5.384435 4.559627 11 H 2.729800 3.079395 3.514701 4.301339 3.773220 12 C 3.096916 2.839555 4.340071 5.008533 4.935314 13 H 3.562417 3.252177 4.871118 5.556653 5.467197 14 C 3.702065 3.192939 4.826173 5.281369 5.545907 15 H 3.812917 3.395844 4.731596 5.104321 5.412420 16 H 4.496412 3.808129 5.642389 5.996624 6.444308 6 7 8 9 10 6 C 0.000000 7 H 1.084364 0.000000 8 H 1.087176 1.751469 0.000000 9 C 1.553118 2.168674 2.162138 0.000000 10 H 2.159429 2.419765 2.515429 1.086662 0.000000 11 H 2.166531 2.534212 3.050787 1.083638 1.754338 12 C 2.537272 3.458502 2.716449 1.509467 2.128433 13 H 2.866502 3.805214 2.612863 2.197555 2.517713 14 C 3.571281 4.491110 3.894586 2.508455 3.205442 15 H 3.866834 4.659631 4.437550 2.767432 3.524959 16 H 4.448395 5.430008 4.598448 3.488768 4.105275 11 12 13 14 15 11 H 0.000000 12 C 2.141287 0.000000 13 H 3.075141 1.077225 0.000000 14 C 2.641851 1.316609 2.073246 0.000000 15 H 2.454624 2.092384 3.042416 1.074471 0.000000 16 H 3.712592 2.092108 2.416388 1.073448 1.825296 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 1.352892 -0.402789 0.315656 2 1 0 0.772507 -1.175553 0.786565 3 6 0 2.539479 -0.683180 -0.180813 4 1 0 2.956458 -1.670821 -0.125403 5 1 0 3.145453 0.062645 -0.662213 6 6 0 0.703110 0.957744 0.261730 7 1 0 1.362985 1.658635 -0.237429 8 1 0 0.538103 1.325727 1.271340 9 6 0 -0.660131 0.916549 -0.481272 10 1 0 -1.011111 1.936370 -0.613981 11 1 0 -0.517436 0.483461 -1.464300 12 6 0 -1.696874 0.134878 0.288562 13 1 0 -1.952641 0.536439 1.254868 14 6 0 -2.278013 -0.968604 -0.133415 15 1 0 -2.048316 -1.398607 -1.090924 16 1 0 -3.008777 -1.485878 0.458786 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282355 1.6583025 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 217.6359196738 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 -0.000505 0.000613 Ang= -0.17 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=4722955. 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) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 -0.000103045 0.000106911 -0.000035775 2 1 0.000022843 0.000010997 0.000003987 3 6 0.000145266 -0.000159691 -0.000062937 4 1 -0.000004710 -0.000010000 -0.000007304 5 1 0.000024330 0.000030112 0.000008099 6 6 -0.000139345 0.000049658 0.000109699 7 1 0.000033858 -0.000006248 -0.000043265 8 1 0.000050152 -0.000009510 0.000007900 9 6 0.000154108 -0.000064905 0.000087054 10 1 -0.000049568 -0.000007775 -0.000045566 11 1 -0.000046544 0.000012249 -0.000012470 12 6 0.000008594 0.000138807 0.000141866 13 1 0.000007079 -0.000011735 -0.000018564 14 6 -0.000112064 -0.000076460 -0.000130191 15 1 -0.000008797 -0.000009236 0.000004641 16 1 0.000017842 0.000006826 -0.000007175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159691 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224671 RMS 0.000045247 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66219388D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80360 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224942 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R2 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R3 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R4 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R5 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R6 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R7 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R8 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R9 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R10 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R11 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R12 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R13 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R14 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R15 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 A1 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A2 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A3 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A4 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A5 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A6 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 A7 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A8 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A12 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A13 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A14 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A15 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A16 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A17 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A18 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A19 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A20 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A21 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A22 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A23 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A24 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 D1 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D2 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 D3 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D4 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D5 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D6 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D7 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D8 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D9 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D10 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D11 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D12 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D13 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D14 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D15 1.16920 0.00000 0.00093 -0.00052 0.00042 1.16962 D16 -2.97884 0.00002 0.00104 -0.00035 0.00069 -2.97815 D17 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D18 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D19 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D20 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D21 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D22 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D23 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D24 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D25 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D26 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D27 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D28 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D29 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007496 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-4.284944D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206690 0.942390 1.280742 2 1 0 2.732580 0.385187 2.034891 3 6 0 1.266999 1.795243 1.630365 4 1 0 0.999085 1.951199 2.658112 5 1 0 0.724536 2.373202 0.904488 6 6 0 2.640749 0.683616 -0.140568 7 1 0 2.056635 1.295473 -0.819025 8 1 0 2.456544 -0.356749 -0.396808 9 6 0 4.150274 0.985855 -0.346088 10 1 0 4.372925 0.920476 -1.407726 11 1 0 4.357610 1.999709 -0.024568 12 6 0 5.025836 0.010468 0.402213 13 1 0 4.936328 -1.018095 0.094796 14 6 0 5.854621 0.330596 1.373657 15 1 0 5.970602 1.345388 1.707138 16 1 0 6.453315 -0.407011 1.873460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075071 0.000000 3 C 1.316288 2.073602 0.000000 4 H 2.091209 2.417810 1.073483 0.000000 5 H 2.094175 3.043396 1.074802 1.824462 0.000000 6 C 1.508474 2.197753 2.501821 3.483452 2.760202 7 H 2.134527 3.070889 2.621603 3.693084 2.430325 8 H 2.136437 2.557309 3.186772 4.096749 3.485090 9 C 2.534952 2.835440 3.588140 4.459495 3.901839 10 H 3.452668 3.850829 4.431928 5.382957 4.557136 11 H 2.729142 3.080385 3.511764 4.298699 3.768537 12 C 3.096429 2.839907 4.338506 5.007019 4.933150 13 H 3.563831 3.254178 4.872044 5.557803 5.467695 14 C 3.700044 3.191763 4.822589 5.277538 5.541672 15 H 3.809364 3.393257 4.725690 5.097778 5.405725 16 H 4.495111 3.807559 5.639760 5.993786 6.441072 6 7 8 9 10 6 C 0.000000 7 H 1.084372 0.000000 8 H 1.087176 1.751580 0.000000 9 C 1.553142 2.168607 2.161915 0.000000 10 H 2.159219 2.419171 2.515109 1.086703 0.000000 11 H 2.166372 2.534087 3.050493 1.083634 1.754453 12 C 2.537002 3.458152 2.715611 1.509286 2.128448 13 H 2.867211 3.805299 2.613117 2.197288 2.516557 14 C 3.570220 4.490383 3.892803 2.508324 3.206162 15 H 3.865214 4.658661 4.435365 2.767417 3.526401 16 H 4.447633 5.429431 4.596828 3.488620 4.105659 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.075111 1.077247 0.000000 14 C 2.642350 1.316461 2.073093 0.000000 15 H 2.455338 2.092229 3.042272 1.074460 0.000000 16 H 3.713057 2.092022 2.416262 1.073453 1.825261 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 1.352444 -0.402183 0.317031 2 1 0 0.772563 -1.174215 0.789770 3 6 0 2.537829 -0.683556 -0.181271 4 1 0 2.954657 -1.671221 -0.125247 5 1 0 3.142830 0.061234 -0.665483 6 6 0 0.702876 0.958171 0.262333 7 1 0 1.362860 1.659353 -0.236293 8 1 0 0.536471 1.326148 1.271716 9 6 0 -0.659690 0.916514 -0.481931 10 1 0 -1.010322 1.936415 -0.615288 11 1 0 -0.515758 0.483097 -1.464630 12 6 0 -1.696837 0.135297 0.287464 13 1 0 -1.955198 0.539011 1.252205 14 6 0 -2.276028 -0.969595 -0.133035 15 1 0 -2.043924 -1.401660 -1.089022 16 1 0 -3.007738 -1.486049 0.458724 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 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 217.6660768154 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene gauche5 alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 0.000082 -0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661198 A.U. after 9 cycles NFock= 9 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 0.000020050 -0.000006837 -0.000020370 2 1 -0.000007055 -0.000012504 0.000000466 3 6 0.000001464 0.000029049 0.000016065 4 1 -0.000004054 0.000001695 -0.000000827 5 1 -0.000014339 -0.000008759 0.000000196 6 6 -0.000057464 -0.000001473 0.000018020 7 1 0.000011172 -0.000006027 -0.000005850 8 1 0.000006890 0.000001879 -0.000000729 9 6 0.000048499 -0.000008065 0.000014820 10 1 -0.000003953 0.000000825 -0.000004123 11 1 -0.000010444 0.000000670 -0.000004633 12 6 0.000006624 0.000022050 -0.000035317 13 1 -0.000007656 -0.000006775 0.000003131 14 6 0.000016640 -0.000010689 0.000006839 15 1 0.000000393 0.000003201 0.000005221 16 1 -0.000006768 0.000001759 0.000007091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057464 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 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= -3.98D-07 DEPred=-4.28D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47934061D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86987 0.10227 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049255 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R2 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R3 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R4 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R5 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R6 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R7 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R8 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R9 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R12 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R13 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R14 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A2 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A3 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A4 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A5 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A6 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A7 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A8 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A12 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A13 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A14 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A15 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A16 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A17 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A18 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A19 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A20 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A21 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A22 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A23 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 D1 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D2 3.13555 0.00002 0.00016 0.00035 0.00051 3.13606 D3 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D4 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D5 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D6 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D7 -1.01545 0.00000 -0.00068 -0.00031 -0.00099 -1.01644 D8 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D9 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D10 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D11 -3.00199 0.00000 0.00017 0.00038 0.00055 -3.00145 D12 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D13 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D14 -0.87792 0.00001 0.00017 0.00046 0.00063 -0.87729 D15 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D16 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D17 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D18 -3.07015 -0.00001 0.00018 0.00028 0.00046 -3.06969 D19 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D20 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D21 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D22 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D23 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D24 -3.06850 -0.00001 0.00049 -0.00046 0.00003 -3.06847 D25 0.07848 0.00000 0.00060 -0.00002 0.00058 0.07906 D26 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D27 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D28 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D29 0.00335 0.00000 -0.00004 0.00007 0.00003 0.00338 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001423 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5085 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0735 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0748 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5531 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9143 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.5492 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.5298 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.7758 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9606 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2635 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.738 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7234 -DE/DX = 0.0 ! ! A9 A(1,6,9) 111.775 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5309 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3261 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6453 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.4634 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.1939 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8673 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.064 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2758 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3003 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0243 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6747 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7797 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8438 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3762 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4166 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6537 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.4375 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.6328 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.6441 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 62.4122 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -58.1812 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -0.5848 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -118.5284 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 120.8781 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -172.0016 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -54.6865 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 67.664 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -50.301 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 67.0141 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.6354 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 66.7783 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -175.9065 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.556 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4575 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2339 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.5257 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.7829 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8121 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.4965 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3243 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8706 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0032 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.206690 0.942390 1.280742 2 1 0 2.732580 0.385187 2.034891 3 6 0 1.266999 1.795243 1.630365 4 1 0 0.999085 1.951199 2.658112 5 1 0 0.724536 2.373202 0.904488 6 6 0 2.640749 0.683616 -0.140568 7 1 0 2.056635 1.295473 -0.819025 8 1 0 2.456544 -0.356749 -0.396808 9 6 0 4.150274 0.985855 -0.346088 10 1 0 4.372925 0.920476 -1.407726 11 1 0 4.357610 1.999709 -0.024568 12 6 0 5.025836 0.010468 0.402213 13 1 0 4.936328 -1.018095 0.094796 14 6 0 5.854621 0.330596 1.373657 15 1 0 5.970602 1.345388 1.707138 16 1 0 6.453315 -0.407011 1.873460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075071 0.000000 3 C 1.316288 2.073602 0.000000 4 H 2.091209 2.417810 1.073483 0.000000 5 H 2.094175 3.043396 1.074802 1.824462 0.000000 6 C 1.508474 2.197753 2.501821 3.483452 2.760202 7 H 2.134527 3.070889 2.621603 3.693084 2.430325 8 H 2.136437 2.557309 3.186772 4.096749 3.485090 9 C 2.534952 2.835440 3.588140 4.459495 3.901839 10 H 3.452668 3.850829 4.431928 5.382957 4.557136 11 H 2.729142 3.080385 3.511764 4.298699 3.768537 12 C 3.096429 2.839907 4.338506 5.007019 4.933150 13 H 3.563831 3.254178 4.872044 5.557803 5.467695 14 C 3.700044 3.191763 4.822589 5.277538 5.541672 15 H 3.809364 3.393257 4.725690 5.097778 5.405725 16 H 4.495111 3.807559 5.639760 5.993786 6.441072 6 7 8 9 10 6 C 0.000000 7 H 1.084372 0.000000 8 H 1.087176 1.751580 0.000000 9 C 1.553142 2.168607 2.161915 0.000000 10 H 2.159219 2.419171 2.515109 1.086703 0.000000 11 H 2.166372 2.534087 3.050493 1.083634 1.754453 12 C 2.537002 3.458152 2.715611 1.509286 2.128448 13 H 2.867211 3.805299 2.613117 2.197288 2.516557 14 C 3.570220 4.490383 3.892803 2.508324 3.206162 15 H 3.865214 4.658661 4.435365 2.767417 3.526401 16 H 4.447633 5.429431 4.596828 3.488620 4.105659 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.075111 1.077247 0.000000 14 C 2.642350 1.316461 2.073093 0.000000 15 H 2.455338 2.092229 3.042272 1.074460 0.000000 16 H 3.713057 2.092022 2.416262 1.073453 1.825261 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 1.352444 -0.402183 0.317031 2 1 0 0.772563 -1.174215 0.789770 3 6 0 2.537829 -0.683556 -0.181271 4 1 0 2.954657 -1.671221 -0.125247 5 1 0 3.142830 0.061234 -0.665483 6 6 0 0.702876 0.958171 0.262333 7 1 0 1.362860 1.659353 -0.236293 8 1 0 0.536471 1.326148 1.271716 9 6 0 -0.659690 0.916514 -0.481931 10 1 0 -1.010322 1.936415 -0.615288 11 1 0 -0.515758 0.483097 -1.464630 12 6 0 -1.696837 0.135297 0.287464 13 1 0 -1.955198 0.539011 1.252205 14 6 0 -2.276028 -0.969595 -0.133035 15 1 0 -2.043924 -1.401660 -1.089022 16 1 0 -3.007738 -1.486049 0.458724 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080432 1.9301992 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290744 0.394983 0.544566 -0.051777 -0.054823 0.265666 2 H 0.394983 0.441859 -0.038967 -0.001941 0.002189 -0.039525 3 C 0.544566 -0.038967 5.195736 0.396780 0.399802 -0.080368 4 H -0.051777 -0.001941 0.396780 0.467845 -0.021970 0.002671 5 H -0.054823 0.002189 0.399802 -0.021970 0.472544 -0.001841 6 C 0.265666 -0.039525 -0.080368 0.002671 -0.001841 5.462642 7 H -0.050619 0.002173 0.001973 0.000058 0.002397 0.393969 8 H -0.048376 -0.000046 0.000662 -0.000066 0.000083 0.383749 9 C -0.090468 -0.001729 0.000544 -0.000070 0.000013 0.248828 10 H 0.004086 0.000020 -0.000026 0.000001 -0.000001 -0.044838 11 H -0.000313 0.000339 0.000861 -0.000011 0.000046 -0.041343 12 C -0.000178 0.004264 0.000198 0.000001 -0.000001 -0.091484 13 H 0.000154 0.000078 0.000000 0.000000 0.000000 0.000039 14 C 0.000108 0.001674 0.000054 0.000000 0.000000 0.000618 15 H 0.000066 0.000050 0.000004 0.000000 0.000000 0.000001 16 H 0.000002 0.000035 0.000000 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050619 -0.048376 -0.090468 0.004086 -0.000313 -0.000178 2 H 0.002173 -0.000046 -0.001729 0.000020 0.000339 0.004264 3 C 0.001973 0.000662 0.000544 -0.000026 0.000861 0.000198 4 H 0.000058 -0.000066 -0.000070 0.000001 -0.000011 0.000001 5 H 0.002397 0.000083 0.000013 -0.000001 0.000046 -0.000001 6 C 0.393969 0.383749 0.248828 -0.044838 -0.041343 -0.091484 7 H 0.491677 -0.023284 -0.037506 -0.002191 -0.000747 0.003526 8 H -0.023284 0.514265 -0.048720 -0.000460 0.003157 -0.001454 9 C -0.037506 -0.048720 5.455954 0.386859 0.388738 0.270173 10 H -0.002191 -0.000460 0.386859 0.503814 -0.021919 -0.048694 11 H -0.000747 0.003157 0.388738 -0.021919 0.489429 -0.048867 12 C 0.003526 -0.001454 0.270173 -0.048694 -0.048867 5.288933 13 H -0.000037 0.001978 -0.040623 -0.000653 0.002209 0.397754 14 C -0.000048 0.000180 -0.078910 0.001058 0.001851 0.541972 15 H 0.000000 0.000006 -0.001787 0.000055 0.002248 -0.054382 16 H 0.000001 0.000000 0.002580 -0.000063 0.000054 -0.051580 13 14 15 16 1 C 0.000154 0.000108 0.000066 0.000002 2 H 0.000078 0.001674 0.000050 0.000035 3 C 0.000000 0.000054 0.000004 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000039 0.000618 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001978 0.000180 0.000006 0.000000 9 C -0.040623 -0.078910 -0.001787 0.002580 10 H -0.000653 0.001058 0.000055 -0.000063 11 H 0.002209 0.001851 0.002248 0.000054 12 C 0.397754 0.541972 -0.054382 -0.051580 13 H 0.460386 -0.041053 0.002299 -0.002096 14 C -0.041053 5.195653 0.399413 0.395994 15 H 0.002299 0.399413 0.464950 -0.021368 16 H -0.002096 0.395994 -0.021368 0.466345 Mulliken charges: 1 1 C -0.203821 2 H 0.234545 3 C -0.421820 4 H 0.208478 5 H 0.201564 6 C -0.458712 7 H 0.218661 8 H 0.218325 9 C -0.453875 10 H 0.222954 11 H 0.224268 12 C -0.210180 13 H 0.219565 14 C -0.418563 15 H 0.208445 16 H 0.210167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030724 3 C -0.011778 6 C -0.021726 9 C -0.006653 12 C 0.009385 14 C 0.000049 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2331 XXXZ= -30.2735 YYYX= -2.8125 YYYZ= -1.4230 ZZZX= -2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= 0.0228 ZZXY= 3.3569 N-N= 2.176660768154D+02 E-N=-9.735491329365D+02 KE= 2.312812570420D+02 1|1| IMPERIAL COLLEGE-CHWS-111|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Optimisation||0,1|C,2.2066897259 ,0.9423898987,1.2807418035|H,2.7325801802,0.3851874043,2.0348914855|C, 1.266998992,1.7952430781,1.6303647922|H,0.9990847675,1.9511993418,2.65 81122627|H,0.7245357751,2.3732017772,0.9044875529|C,2.6407493441,0.683 6164148,-0.1405678417|H,2.0566351986,1.2954734677,-0.8190246363|H,2.45 65437275,-0.3567488318,-0.3968080432|C,4.1502735578,0.9858550494,-0.34 60878207|H,4.3729246909,0.9204761511,-1.4077263968|H,4.3576099825,1.99 97091065,-0.0245676667|C,5.0258357492,0.010468343,0.4022134832|H,4.936 3275499,-1.0180952597,0.0947963928|C,5.8546207032,0.3305958597,1.37365 72489|H,5.9706019252,1.3453876717,1.7071382727|H,6.4533152705,-0.40701 09126,1.8734603307||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612 |RMSD=3.905e-009|RMSF=1.556e-005|Dipole=0.0366681,-0.0479182,-0.119759 3|Quadrupole=-1.4153733,0.5945024,0.8208709,-1.035347,1.128516,0.11041 62|PG=C01 [X(C6H10)]||@ SACRED COWS MAKE GREAT HAMBURGERS -- ROBERT REISNER Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:24:00 2013.