Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4060. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.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; ----------------- hexadiene_app_opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06839 -0.00563 -0.39588 C -2.32317 0.06765 0.93313 C -0.63163 0.18579 -0.91617 C 0.3691 -0.29536 0.15089 C 1.80586 -0.10394 -0.3694 C 2.81541 0.13779 0.50177 H -2.86548 -0.19649 -1.08371 H -3.32144 -0.06535 1.29463 H -1.52608 0.25851 1.62096 H -0.49816 -0.38301 -1.81258 H -0.46216 1.22191 -1.12266 H 0.19963 -1.33148 0.35738 H 0.23564 0.27344 1.0473 H 2.00702 -0.1618 -1.41872 H 3.81368 0.2708 0.14027 H 2.61425 0.19566 1.55109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,3,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.4712 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,3,11) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,4,13) 109.4712 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A21 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A22 A(5,6,15) 120.0 estimate D2E/DX2 ! ! A23 A(5,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,8) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,3,4) 30.0 estimate D2E/DX2 ! ! D6 D(2,1,3,10) 150.0 estimate D2E/DX2 ! ! D7 D(2,1,3,11) -90.0 estimate D2E/DX2 ! ! D8 D(7,1,3,4) -150.0 estimate D2E/DX2 ! ! D9 D(7,1,3,10) -30.0 estimate D2E/DX2 ! ! D10 D(7,1,3,11) 90.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,4,13) -60.0 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 60.0 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -60.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -180.0 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -60.0 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 180.0 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 60.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 150.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -30.0 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -90.0 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 90.0 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -150.0 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,5,6,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068387 -0.005631 -0.395883 2 6 0 -2.323172 0.067649 0.933132 3 6 0 -0.631633 0.185793 -0.916169 4 6 0 0.369104 -0.295363 0.150889 5 6 0 1.805857 -0.103939 -0.369396 6 6 0 2.815414 0.137795 0.501767 7 1 0 -2.865484 -0.196492 -1.083712 8 1 0 -3.321436 -0.065355 1.294629 9 1 0 -1.526075 0.258511 1.620961 10 1 0 -0.498164 -0.383012 -1.812576 11 1 0 -0.462157 1.221911 -1.122656 12 1 0 0.199628 -1.331481 0.357376 13 1 0 0.235635 0.273442 1.047297 14 1 0 2.007024 -0.161798 -1.418722 15 1 0 3.813678 0.270796 0.140270 16 1 0 2.614248 0.195656 1.551093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 1.540000 2.509019 0.000000 4 C 2.514809 2.827019 1.540000 0.000000 5 C 3.875582 4.333003 2.514809 1.540000 0.000000 6 C 4.967682 5.157138 3.727598 2.509019 1.355200 7 H 1.070000 2.105120 2.272510 3.463607 4.726546 8 H 2.105120 1.070000 3.490808 3.870547 5.390696 9 H 2.105120 1.070000 2.691159 2.461624 3.898034 10 H 2.148263 3.327561 1.070000 2.148263 2.732978 11 H 2.148263 3.003658 1.070000 2.148263 2.732978 12 H 2.732978 2.941697 2.148263 1.070000 2.148263 13 H 2.732978 2.569607 2.148263 1.070000 2.148263 14 H 4.204707 4.932997 2.708485 2.272510 1.070000 15 H 5.912915 6.191190 4.569911 3.490808 2.105120 16 H 5.075263 4.977588 4.077158 2.691159 2.105120 6 7 8 9 10 6 C 0.000000 7 H 5.907461 0.000000 8 H 6.191190 2.425200 0.000000 9 H 4.485053 3.052261 1.853294 0.000000 10 H 4.075197 2.483995 4.210284 3.641061 0.000000 11 H 3.815302 2.790944 3.959267 3.096368 1.747303 12 H 3.003658 3.572092 3.857383 2.665102 2.468846 13 H 2.640315 3.791962 3.581719 1.852819 3.024610 14 H 2.105120 4.884134 5.980306 4.679650 2.545589 15 H 1.070000 6.806445 7.235703 5.541260 4.778395 16 H 1.070000 6.092900 5.946952 4.141389 4.619116 11 12 13 14 15 11 H 0.000000 12 H 3.024610 0.000000 13 H 2.468846 1.747303 0.000000 14 H 2.845902 2.790944 3.067328 0.000000 15 H 4.558768 3.959266 3.691219 2.425200 0.000000 16 H 4.203141 3.096369 2.432624 3.052261 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 -2.068387 -0.395883 0.005631 2 6 0 -2.323172 0.933132 -0.067649 3 6 0 -0.631633 -0.916169 -0.185793 4 6 0 0.369104 0.150889 0.295363 5 6 0 1.805857 -0.369396 0.103939 6 6 0 2.815414 0.501767 -0.137795 7 1 0 -2.865484 -1.083712 0.196492 8 1 0 -3.321436 1.294629 0.065355 9 1 0 -1.526075 1.620961 -0.258511 10 1 0 -0.498164 -1.812576 0.383012 11 1 0 -0.462157 -1.122656 -1.221911 12 1 0 0.199628 0.357376 1.331481 13 1 0 0.235635 1.047297 -0.273442 14 1 0 2.007024 -1.418722 0.161798 15 1 0 3.813678 0.140270 -0.270796 16 1 0 2.614248 1.551093 -0.195656 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617416 1.6285621 1.4529472 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 215.3561400852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.12D-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=4722648. 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) = -231.676245365 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17837 -11.17684 -11.16662 -11.16483 -11.15942 Alpha occ. eigenvalues -- -11.15938 -1.09753 -1.04007 -0.96518 -0.87011 Alpha occ. eigenvalues -- -0.76562 -0.74681 -0.65289 -0.64340 -0.60508 Alpha occ. eigenvalues -- -0.58615 -0.55444 -0.52287 -0.50696 -0.48367 Alpha occ. eigenvalues -- -0.45820 -0.35381 -0.35253 Alpha virt. eigenvalues -- 0.17755 0.18248 0.28206 0.28798 0.30183 Alpha virt. eigenvalues -- 0.32502 0.33648 0.34346 0.36789 0.38164 Alpha virt. eigenvalues -- 0.39602 0.43018 0.43589 0.49323 0.53074 Alpha virt. eigenvalues -- 0.57775 0.58397 0.89457 0.90030 0.94079 Alpha virt. eigenvalues -- 0.96793 0.98405 0.99378 1.01581 1.05699 Alpha virt. eigenvalues -- 1.08613 1.09675 1.10087 1.10208 1.13050 Alpha virt. eigenvalues -- 1.20055 1.22870 1.27067 1.32608 1.33645 Alpha virt. eigenvalues -- 1.37586 1.38703 1.40435 1.40699 1.44927 Alpha virt. eigenvalues -- 1.46175 1.49151 1.61728 1.65024 1.69304 Alpha virt. eigenvalues -- 1.74980 1.80050 2.02140 2.04242 2.17766 Alpha virt. eigenvalues -- 2.59994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.278377 0.533238 0.275070 -0.076445 0.004778 -0.000078 2 C 0.533238 5.243623 -0.084850 -0.015879 0.000239 -0.000002 3 C 0.275070 -0.084850 5.450774 0.245633 -0.080681 0.003020 4 C -0.076445 -0.015879 0.245633 5.455602 0.272978 -0.085174 5 C 0.004778 0.000239 -0.080681 0.272978 5.282018 0.540816 6 C -0.000078 -0.000002 0.003020 -0.085174 0.540816 5.213097 7 H 0.402341 -0.039961 -0.031009 0.002041 -0.000029 0.000000 8 H -0.048936 0.394601 0.002516 0.000206 -0.000001 0.000000 9 H -0.054195 0.399570 -0.001725 -0.001484 0.000127 -0.000015 10 H -0.045000 0.002799 0.387801 -0.043204 -0.002211 0.000077 11 H -0.042273 -0.000711 0.382919 -0.045344 0.001235 0.000115 12 H 0.000536 0.001930 -0.047112 0.383802 -0.043892 -0.001390 13 H -0.002129 -0.002806 -0.043397 0.391769 -0.047217 0.000597 14 H 0.000019 -0.000005 -0.002372 -0.032511 0.398150 -0.038837 15 H 0.000000 0.000000 -0.000074 0.002684 -0.051050 0.393539 16 H 0.000000 -0.000002 0.000019 -0.001527 -0.054140 0.400207 7 8 9 10 11 12 1 C 0.402341 -0.048936 -0.054195 -0.045000 -0.042273 0.000536 2 C -0.039961 0.394601 0.399570 0.002799 -0.000711 0.001930 3 C -0.031009 0.002516 -0.001725 0.387801 0.382919 -0.047112 4 C 0.002041 0.000206 -0.001484 -0.043204 -0.045344 0.383802 5 C -0.000029 -0.000001 0.000127 -0.002211 0.001235 -0.043892 6 C 0.000000 0.000000 -0.000015 0.000077 0.000115 -0.001390 7 H 0.442808 -0.001482 0.001874 -0.001683 0.000663 0.000006 8 H -0.001482 0.459017 -0.018608 -0.000041 -0.000065 -0.000050 9 H 0.001874 -0.018608 0.461821 0.000043 0.000158 -0.000320 10 H -0.001683 -0.000041 0.000043 0.505426 -0.024714 -0.001900 11 H 0.000663 -0.000065 0.000158 -0.024714 0.487066 0.003203 12 H 0.000006 -0.000050 -0.000320 -0.001900 0.003203 0.485281 13 H -0.000009 0.000034 0.002135 0.003123 -0.001703 -0.022736 14 H -0.000001 0.000000 -0.000002 0.001590 0.000510 0.001033 15 H 0.000000 0.000000 0.000000 0.000000 -0.000003 -0.000057 16 H 0.000000 0.000000 -0.000001 0.000001 0.000008 0.000269 13 14 15 16 1 C -0.002129 0.000019 0.000000 0.000000 2 C -0.002806 -0.000005 0.000000 -0.000002 3 C -0.043397 -0.002372 -0.000074 0.000019 4 C 0.391769 -0.032511 0.002684 -0.001527 5 C -0.047217 0.398150 -0.051050 -0.054140 6 C 0.000597 -0.038837 0.393539 0.400207 7 H -0.000009 -0.000001 0.000000 0.000000 8 H 0.000034 0.000000 0.000000 0.000000 9 H 0.002135 -0.000002 0.000000 -0.000001 10 H 0.003123 0.001590 0.000000 0.000001 11 H -0.001703 0.000510 -0.000003 0.000008 12 H -0.022736 0.001033 -0.000057 0.000269 13 H 0.489771 0.001719 0.000054 0.001609 14 H 0.001719 0.447660 -0.001299 0.001989 15 H 0.000054 -0.001299 0.465518 -0.019014 16 H 0.001609 0.001989 -0.019014 0.464062 Mulliken charges: 1 1 C -0.225304 2 C -0.431784 3 C -0.456533 4 C -0.453147 5 C -0.221119 6 C -0.425973 7 H 0.224441 8 H 0.212809 9 H 0.210621 10 H 0.217894 11 H 0.238935 12 H 0.241396 13 H 0.229185 14 H 0.222356 15 H 0.209702 16 H 0.206520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000862 2 C -0.008354 3 C 0.000296 4 C 0.017435 5 C 0.001237 6 C -0.009752 Electronic spatial extent (au): = 836.7663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1241 Y= -0.3025 Z= 0.0424 Tot= 0.3297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5785 YY= -36.2312 ZZ= -42.2352 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4365 YY= 2.7837 ZZ= -3.2202 XY= 0.1976 XZ= -0.9367 YZ= -0.6492 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8543 YYY= 0.4378 ZZZ= 0.5592 XYY= 0.3133 XXY= -1.8979 XXZ= 0.2078 XZZ= -0.4036 YZZ= -1.2341 YYZ= -0.1640 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.3389 YYYY= -169.1530 ZZZZ= -62.8023 XXXY= -4.5178 XXXZ= -19.2148 YYYX= 0.7908 YYYZ= -3.7662 ZZZX= -0.0727 ZZZY= 1.2597 XXYY= -170.5602 XXZZ= -188.1967 YYZZ= -41.2484 XXYZ= -2.4308 YYXZ= -1.0021 ZZXY= 1.3280 N-N= 2.153561400852D+02 E-N=-9.687875162613D+02 KE= 2.311442893094D+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 0.006651524 0.007519583 0.048941702 2 6 0.000244100 -0.003827636 -0.051943716 3 6 -0.022756190 -0.012510401 0.018249739 4 6 0.022390367 0.009097508 -0.031232647 5 6 0.026137065 0.008595985 0.053562575 6 6 -0.034717406 -0.008590631 -0.041082674 7 1 -0.000398148 0.000522875 -0.003709129 8 1 -0.000315968 0.000863278 0.004974595 9 1 -0.008754377 -0.000451387 0.005186867 10 1 0.001948212 -0.003440213 -0.009573985 11 1 0.002239870 0.009876508 -0.005069714 12 1 -0.003433897 -0.009252595 0.002553360 13 1 0.005592681 0.001502900 0.005218778 14 1 -0.002804734 -0.001893113 -0.003373119 15 1 0.003841273 0.000464569 0.004415318 16 1 0.004135629 0.001522769 0.002882050 ------------------------------------------------------------------- Cartesian Forces: Max 0.053562575 RMS 0.017676248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042816440 RMS 0.011218103 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=-2.81638365D-02 EMin= 2.36824036D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.21005453 RMS(Int)= 0.01241055 Iteration 2 RMS(Cart)= 0.01848522 RMS(Int)= 0.00061438 Iteration 3 RMS(Cart)= 0.00020118 RMS(Int)= 0.00060982 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00060982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.03950 0.00000 -0.06771 -0.06771 2.49325 R2 2.91018 0.00299 0.00000 0.00928 0.00928 2.91946 R3 2.02201 0.00259 0.00000 0.00629 0.00629 2.02829 R4 2.02201 0.00187 0.00000 0.00454 0.00454 2.02654 R5 2.02201 -0.00327 0.00000 -0.00794 -0.00794 2.01407 R6 2.91018 0.00840 0.00000 0.02606 0.02606 2.93624 R7 2.02201 0.01009 0.00000 0.02451 0.02451 2.04652 R8 2.02201 0.01090 0.00000 0.02647 0.02647 2.04848 R9 2.91018 -0.00871 0.00000 -0.02704 -0.02704 2.88314 R10 2.02201 0.01000 0.00000 0.02428 0.02428 2.04629 R11 2.02201 0.00447 0.00000 0.01087 0.01087 2.03287 R12 2.56096 -0.04282 0.00000 -0.07339 -0.07339 2.48756 R13 2.02201 0.00288 0.00000 0.00700 0.00700 2.02901 R14 2.02201 0.00215 0.00000 0.00522 0.00522 2.02723 R15 2.02201 0.00213 0.00000 0.00518 0.00518 2.02718 A1 2.09440 0.03660 0.00000 0.14347 0.14336 2.23775 A2 2.09440 -0.01569 0.00000 -0.05821 -0.05833 2.03607 A3 2.09440 -0.02092 0.00000 -0.08525 -0.08536 2.00903 A4 2.09440 -0.00019 0.00000 -0.00097 -0.00100 2.09339 A5 2.09440 0.00983 0.00000 0.05083 0.05080 2.14519 A6 2.09440 -0.00964 0.00000 -0.04986 -0.04989 2.04450 A7 1.91063 0.03520 0.00000 0.15096 0.15003 2.06066 A8 1.91063 -0.01121 0.00000 -0.04585 -0.04530 1.86533 A9 1.91063 -0.00909 0.00000 -0.01679 -0.01963 1.89101 A10 1.91063 -0.00992 0.00000 -0.04158 -0.04100 1.86963 A11 1.91063 -0.00801 0.00000 -0.01604 -0.01869 1.89194 A12 1.91063 0.00302 0.00000 -0.03070 -0.03270 1.87793 A13 1.91063 0.00847 0.00000 0.03605 0.03601 1.94665 A14 1.91063 -0.00348 0.00000 -0.01177 -0.01175 1.89888 A15 1.91063 0.00214 0.00000 0.02290 0.02324 1.93387 A16 1.91063 -0.00122 0.00000 -0.00228 -0.00241 1.90822 A17 1.91063 -0.00643 0.00000 -0.03714 -0.03763 1.87301 A18 1.91063 0.00052 0.00000 -0.00776 -0.00798 1.90265 A19 2.09440 0.01548 0.00000 0.06066 0.06066 2.15505 A20 2.09440 -0.01142 0.00000 -0.04937 -0.04937 2.04502 A21 2.09440 -0.00406 0.00000 -0.01130 -0.01130 2.08309 A22 2.09440 0.00411 0.00000 0.02123 0.02123 2.11562 A23 2.09440 0.00278 0.00000 0.01437 0.01437 2.10876 A24 2.09440 -0.00689 0.00000 -0.03560 -0.03560 2.05880 D1 -3.14159 -0.00102 0.00000 -0.02190 -0.02201 3.11959 D2 0.00000 -0.00014 0.00000 -0.00630 -0.00641 -0.00641 D3 0.00000 0.00019 0.00000 0.00715 0.00727 0.00727 D4 3.14159 0.00107 0.00000 0.02275 0.02286 -3.11873 D5 0.52360 0.00231 0.00000 0.04672 0.04733 0.57093 D6 2.61799 0.00486 0.00000 0.06016 0.05940 2.67739 D7 -1.57080 -0.00387 0.00000 -0.01580 -0.01588 -1.58667 D8 -2.61799 0.00111 0.00000 0.01767 0.01844 -2.59956 D9 -0.52360 0.00365 0.00000 0.03111 0.03050 -0.49310 D10 1.57080 -0.00507 0.00000 -0.04485 -0.04477 1.52602 D11 3.14159 -0.00106 0.00000 -0.03497 -0.03571 3.10588 D12 1.04720 -0.00263 0.00000 -0.04705 -0.04762 0.99958 D13 -1.04720 -0.00244 0.00000 -0.04435 -0.04470 -1.09190 D14 1.04720 -0.00282 0.00000 -0.04580 -0.04556 1.00164 D15 -1.04720 -0.00438 0.00000 -0.05788 -0.05746 -1.10466 D16 -3.14159 -0.00419 0.00000 -0.05518 -0.05455 3.08705 D17 -1.04720 0.00446 0.00000 0.02709 0.02703 -1.02017 D18 -3.14159 0.00290 0.00000 0.01501 0.01512 -3.12647 D19 1.04720 0.00309 0.00000 0.01771 0.01804 1.06524 D20 2.61799 0.00060 0.00000 -0.01403 -0.01434 2.60366 D21 -0.52360 0.00034 0.00000 -0.02040 -0.02066 -0.54426 D22 -1.57080 0.00078 0.00000 -0.00776 -0.00790 -1.57870 D23 1.57080 0.00052 0.00000 -0.01414 -0.01423 1.55657 D24 0.52360 -0.00327 0.00000 -0.04141 -0.04104 0.48256 D25 -2.61799 -0.00353 0.00000 -0.04778 -0.04736 -2.66536 D26 3.14159 -0.00061 0.00000 -0.01157 -0.01161 3.12998 D27 0.00000 -0.00064 0.00000 -0.01220 -0.01224 -0.01225 D28 0.00000 -0.00034 0.00000 -0.00520 -0.00516 -0.00516 D29 3.14159 -0.00038 0.00000 -0.00583 -0.00579 3.13580 Item Value Threshold Converged? Maximum Force 0.042816 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.921963 0.001800 NO RMS Displacement 0.216433 0.001200 NO Predicted change in Energy=-1.577508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.092518 0.006476 -0.334350 2 6 0 -2.604372 0.066917 0.880182 3 6 0 -0.617132 0.178049 -0.759270 4 6 0 0.487086 -0.301032 0.223307 5 6 0 1.881778 -0.107932 -0.364303 6 6 0 2.949178 0.139472 0.365257 7 1 0 -2.782339 -0.158089 -1.140014 8 1 0 -3.660462 -0.053283 1.022556 9 1 0 -2.013957 0.246544 1.749131 10 1 0 -0.488278 -0.378213 -1.679486 11 1 0 -0.445851 1.224919 -0.982416 12 1 0 0.331003 -1.350702 0.438695 13 1 0 0.447414 0.255187 1.143244 14 1 0 1.979856 -0.187087 -1.430586 15 1 0 3.915307 0.258689 -0.085522 16 1 0 2.877367 0.228566 1.431875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319369 0.000000 3 C 1.544913 2.578619 0.000000 4 C 2.657047 3.181821 1.553793 0.000000 5 C 3.976055 4.658848 2.546043 1.525693 0.000000 6 C 5.091741 5.577843 3.739600 2.505212 1.316361 7 H 1.073326 2.040463 2.223977 3.545168 4.728449 8 H 2.074419 1.072401 3.534158 4.231115 5.713387 9 H 2.098737 1.065800 2.871913 2.980469 4.446236 10 H 2.128606 3.350806 1.082973 2.139606 2.723954 11 H 2.148513 3.077248 1.084006 2.157004 2.752529 12 H 2.883225 3.289527 2.161286 1.082849 2.143405 13 H 2.948965 3.068883 2.181460 1.075750 2.112334 14 H 4.221781 5.139973 2.707090 2.230854 1.073706 15 H 6.018263 6.593602 4.582952 3.487315 2.085035 16 H 5.279075 5.511802 4.124948 2.730303 2.081030 6 7 8 9 10 6 C 0.000000 7 H 5.933352 0.000000 8 H 6.645038 2.336406 0.000000 9 H 5.153570 3.016836 1.824496 0.000000 10 H 4.032997 2.366897 4.179637 3.804397 0.000000 11 H 3.810595 2.719692 3.998430 3.298109 1.748640 12 H 3.013444 3.688841 4.237451 3.125265 2.470556 13 H 2.622494 3.976854 4.121209 2.534861 3.040480 14 H 2.066706 4.771140 6.152154 5.123396 2.488004 15 H 1.072763 6.792946 7.662731 6.206632 4.726302 16 H 1.072739 6.228675 6.556691 4.901635 4.623453 11 12 13 14 15 11 H 0.000000 12 H 3.042513 0.000000 13 H 2.501346 1.757504 0.000000 14 H 2.842301 2.750805 3.027968 0.000000 15 H 4.556064 3.963859 3.679153 2.398725 0.000000 16 H 4.226737 3.156654 2.447180 3.028527 1.838674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.085685 -0.406238 0.002083 2 6 0 -2.632560 0.792757 -0.061745 3 6 0 -0.599263 -0.789207 -0.172965 4 6 0 0.477816 0.226892 0.297904 5 6 0 1.888195 -0.321118 0.102320 6 6 0 2.933245 0.437808 -0.152062 7 1 0 -2.751408 -1.230718 0.172597 8 1 0 -3.691893 0.905159 0.061639 9 1 0 -2.068078 1.677563 -0.247235 10 1 0 -0.441993 -1.702866 0.386787 11 1 0 -0.425253 -1.011936 -1.219475 12 1 0 0.319232 0.442316 1.347192 13 1 0 0.409698 1.142843 -0.262125 14 1 0 2.017258 -1.383772 0.185712 15 1 0 3.911553 0.014543 -0.272812 16 1 0 2.830395 1.501510 -0.245489 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1215380 1.4520273 1.3356322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3900116012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.003738 -0.001989 -0.011492 Ang= 1.40 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=4722491. 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) = -231.685246731 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0020 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 0.009871296 0.000176789 0.005090290 2 6 0.004298247 -0.000025172 -0.008515360 3 6 -0.008270867 -0.002990640 0.003532620 4 6 -0.001535583 0.001710319 -0.007022147 5 6 -0.003694754 0.000177306 0.003089968 6 6 -0.002963729 0.000151945 -0.003395231 7 1 0.002056927 -0.000270714 -0.004900690 8 1 -0.000456854 0.000220501 0.002529355 9 1 0.002988232 -0.000186021 0.005353645 10 1 0.000426551 0.001309856 -0.002843216 11 1 -0.000170011 0.001474907 -0.002108044 12 1 -0.001258903 -0.001306269 0.001383601 13 1 -0.004079215 0.000315114 0.006192147 14 1 -0.001430026 -0.001772833 -0.002095945 15 1 0.001134295 0.000019029 0.002213469 16 1 0.003084394 0.000995885 0.001495538 ------------------------------------------------------------------- Cartesian Forces: Max 0.009871296 RMS 0.003477274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018026048 RMS 0.004200848 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= -9.00D-03 DEPred=-1.58D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0411D+00 Trust test= 5.71D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00241 0.01237 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02686 0.03483 Eigenvalues --- 0.04121 0.05270 0.05361 0.09107 0.10030 Eigenvalues --- 0.12680 0.13310 0.15138 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21205 0.22005 Eigenvalues --- 0.22026 0.25834 0.28339 0.28519 0.34661 Eigenvalues --- 0.36436 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38859 Eigenvalues --- 0.52730 0.54469 RFO step: Lambda=-3.48183246D-03 EMin= 2.35988151D-03 Quartic linear search produced a step of -0.22183. Iteration 1 RMS(Cart)= 0.10035394 RMS(Int)= 0.00356424 Iteration 2 RMS(Cart)= 0.00521227 RMS(Int)= 0.00013327 Iteration 3 RMS(Cart)= 0.00001723 RMS(Int)= 0.00013287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49325 -0.00323 0.01502 -0.02856 -0.01354 2.47971 R2 2.91946 -0.01803 -0.00206 -0.04552 -0.04758 2.87188 R3 2.02829 0.00240 -0.00139 0.00712 0.00573 2.03402 R4 2.02654 0.00076 -0.00101 0.00313 0.00212 2.02867 R5 2.01407 0.00599 0.00176 0.00969 0.01145 2.02552 R6 2.93624 -0.00655 -0.00578 -0.00900 -0.01478 2.92147 R7 2.04652 0.00179 -0.00544 0.01212 0.00668 2.05320 R8 2.04848 0.00183 -0.00587 0.01286 0.00699 2.05547 R9 2.88314 -0.00410 0.00600 -0.02003 -0.01403 2.86911 R10 2.04629 0.00172 -0.00539 0.01189 0.00650 2.05279 R11 2.03287 0.00561 -0.00241 0.01534 0.01293 2.04580 R12 2.48756 0.00141 0.01628 -0.02391 -0.00763 2.47993 R13 2.02901 0.00208 -0.00155 0.00671 0.00516 2.03417 R14 2.02723 0.00009 -0.00116 0.00198 0.00082 2.02805 R15 2.02718 0.00136 -0.00115 0.00460 0.00345 2.03063 A1 2.23775 -0.00924 -0.03180 0.01375 -0.01822 2.21953 A2 2.03607 0.00946 0.01294 0.02060 0.03336 2.06943 A3 2.00903 -0.00021 0.01894 -0.03361 -0.01484 1.99419 A4 2.09339 0.00293 0.00022 0.01375 0.01386 2.10725 A5 2.14519 -0.00085 -0.01127 0.01117 -0.00021 2.14498 A6 2.04450 -0.00207 0.01107 -0.02458 -0.01363 2.03087 A7 2.06066 -0.01712 -0.03328 -0.01637 -0.04956 2.01110 A8 1.86533 0.00526 0.01005 0.01089 0.02132 1.88665 A9 1.89101 0.00481 0.00435 -0.00699 -0.00256 1.88845 A10 1.86963 0.00601 0.00910 0.01954 0.02880 1.89844 A11 1.89194 0.00507 0.00415 0.00004 0.00407 1.89601 A12 1.87793 -0.00334 0.00725 -0.00628 0.00123 1.87916 A13 1.94665 -0.00302 -0.00799 0.00384 -0.00412 1.94253 A14 1.89888 0.00116 0.00261 -0.00512 -0.00255 1.89633 A15 1.93387 -0.00139 -0.00515 -0.00509 -0.01037 1.92350 A16 1.90822 0.00089 0.00053 0.00373 0.00428 1.91251 A17 1.87301 0.00400 0.00835 0.01905 0.02751 1.90052 A18 1.90265 -0.00160 0.00177 -0.01665 -0.01499 1.88766 A19 2.15505 0.00317 -0.01346 0.03040 0.01694 2.17199 A20 2.04502 -0.00350 0.01095 -0.02999 -0.01904 2.02599 A21 2.08309 0.00032 0.00251 -0.00046 0.00204 2.08514 A22 2.11562 0.00110 -0.00471 0.01157 0.00686 2.12249 A23 2.10876 0.00278 -0.00319 0.01749 0.01430 2.12307 A24 2.05880 -0.00388 0.00790 -0.02906 -0.02117 2.03763 D1 3.11959 0.00015 0.00488 0.01639 0.02157 3.14116 D2 -0.00641 -0.00086 0.00142 -0.01038 -0.00866 -0.01507 D3 0.00727 -0.00015 -0.00161 -0.01570 -0.01760 -0.01033 D4 -3.11873 -0.00116 -0.00507 -0.04247 -0.04784 3.11662 D5 0.57093 -0.00170 -0.01050 -0.14521 -0.15544 0.41549 D6 2.67739 -0.00104 -0.01318 -0.12173 -0.13460 2.54279 D7 -1.58667 0.00015 0.00352 -0.12692 -0.12336 -1.71003 D8 -2.59956 -0.00126 -0.00409 -0.11278 -0.11701 -2.71657 D9 -0.49310 -0.00060 -0.00677 -0.08930 -0.09617 -0.58927 D10 1.52602 0.00059 0.00993 -0.09449 -0.08493 1.44109 D11 3.10588 0.00005 0.00792 0.05668 0.06460 -3.11270 D12 0.99958 0.00008 0.01056 0.05299 0.06354 1.06312 D13 -1.09190 0.00217 0.00992 0.07985 0.08962 -1.00227 D14 1.00164 -0.00018 0.01011 0.03768 0.04790 1.04955 D15 -1.10466 -0.00015 0.01275 0.03400 0.04684 -1.05782 D16 3.08705 0.00194 0.01210 0.06085 0.07293 -3.12321 D17 -1.02017 -0.00195 -0.00600 0.03486 0.02891 -0.99126 D18 -3.12647 -0.00191 -0.00335 0.03118 0.02784 -3.09863 D19 1.06524 0.00017 -0.00400 0.05803 0.05393 1.11917 D20 2.60366 -0.00105 0.00318 -0.05545 -0.05220 2.55146 D21 -0.54426 -0.00127 0.00458 -0.06338 -0.05871 -0.60297 D22 -1.57870 -0.00094 0.00175 -0.05693 -0.05519 -1.63389 D23 1.55657 -0.00116 0.00316 -0.06486 -0.06170 1.49487 D24 0.48256 -0.00011 0.00910 -0.06397 -0.05495 0.42761 D25 -2.66536 -0.00033 0.01051 -0.07190 -0.06146 -2.72682 D26 3.12998 -0.00044 0.00258 -0.01198 -0.00942 3.12056 D27 -0.01225 -0.00040 0.00272 -0.01104 -0.00834 -0.02059 D28 -0.00516 -0.00021 0.00114 -0.00379 -0.00263 -0.00779 D29 3.13580 -0.00017 0.00128 -0.00285 -0.00155 3.13425 Item Value Threshold Converged? Maximum Force 0.018026 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.332966 0.001800 NO RMS Displacement 0.099822 0.001200 NO Predicted change in Energy=-2.198082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062055 0.060407 -0.347627 2 6 0 -2.494052 0.041489 0.891285 3 6 0 -0.620028 0.165549 -0.815703 4 6 0 0.440233 -0.307709 0.205035 5 6 0 1.846890 -0.126608 -0.336870 6 6 0 2.891432 0.178303 0.396721 7 1 0 -2.781511 -0.013235 -1.144811 8 1 0 -3.543143 -0.036046 1.105421 9 1 0 -1.837759 0.087861 1.737456 10 1 0 -0.516601 -0.420793 -1.724550 11 1 0 -0.419770 1.204357 -1.068447 12 1 0 0.267010 -1.357412 0.424453 13 1 0 0.345725 0.249918 1.128143 14 1 0 1.968840 -0.275512 -1.395959 15 1 0 3.870379 0.276850 -0.031893 16 1 0 2.808491 0.341061 1.455645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312205 0.000000 3 C 1.519734 2.537945 0.000000 4 C 2.588897 3.033629 1.545973 0.000000 5 C 3.913431 4.514466 2.529885 1.518270 0.000000 6 C 5.010487 5.409876 3.714900 2.506258 1.312324 7 H 1.076357 2.057016 2.193692 3.505486 4.699757 8 H 2.077083 1.073526 3.503707 4.092894 5.580400 9 H 2.097291 1.071857 2.829757 2.773812 4.233847 10 H 2.125064 3.311587 1.086507 2.156761 2.756500 11 H 2.127276 3.081470 1.087707 2.155854 2.728447 12 H 2.833877 3.130226 2.155048 1.086290 2.142548 13 H 2.830409 2.857250 2.172172 1.082593 2.131087 14 H 4.178511 5.024876 2.689510 2.213788 1.076435 15 H 5.944771 6.435343 4.559660 3.487656 2.085736 16 H 5.201228 5.340900 4.116378 2.755644 2.087223 6 7 8 9 10 6 C 0.000000 7 H 5.881776 0.000000 8 H 6.477033 2.375742 0.000000 9 H 4.916401 3.034527 1.822952 0.000000 10 H 4.058743 2.373187 4.161337 3.740277 0.000000 11 H 3.763451 2.658229 4.002469 3.336217 1.755267 12 H 3.040852 3.682781 4.089864 2.871035 2.471743 13 H 2.649666 3.874942 3.899434 2.272692 3.054720 14 H 2.066597 4.764209 6.057739 4.943735 2.511273 15 H 1.073200 6.750583 7.506777 5.979059 4.753671 16 H 1.074565 6.175437 6.372451 4.661670 4.663721 11 12 13 14 15 11 H 0.000000 12 H 3.043530 0.000000 13 H 2.514348 1.756384 0.000000 14 H 2.828910 2.716732 3.046583 0.000000 15 H 4.509999 3.982880 3.710740 2.404502 0.000000 16 H 4.187838 3.226034 2.486118 3.035921 1.828796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.058509 -0.398500 -0.050683 2 6 0 -2.514784 0.831816 -0.046825 3 6 0 -0.607652 -0.839417 -0.151671 4 6 0 0.432771 0.207855 0.307431 5 6 0 1.849645 -0.308523 0.131460 6 6 0 2.879256 0.441567 -0.183914 7 1 0 -2.762067 -1.208688 0.033848 8 1 0 -3.567811 1.026241 0.029277 9 1 0 -1.875314 1.690078 -0.104628 10 1 0 -0.485798 -1.738595 0.445929 11 1 0 -0.403457 -1.101240 -1.187460 12 1 0 0.256272 0.437030 1.354499 13 1 0 0.319581 1.121827 -0.261647 14 1 0 1.992555 -1.363048 0.293524 15 1 0 3.866352 0.031080 -0.278245 16 1 0 2.775337 1.496521 -0.359877 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5223577 1.5252510 1.3908625 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 214.3722698525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003394 0.001016 0.003436 Ang= 0.57 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=4722619. 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) = -231.688018142 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003388499 -0.003174716 -0.006363836 2 6 -0.001447948 -0.001486002 0.003990156 3 6 -0.002079355 0.001195854 0.003727907 4 6 0.000629139 0.001146393 -0.003249170 5 6 -0.005281789 -0.001912556 -0.001310283 6 6 0.003197744 0.001911088 0.001881155 7 1 -0.000358264 0.002053139 -0.000235401 8 1 0.000208865 0.000476211 0.001093305 9 1 0.000042329 0.000498590 0.000827527 10 1 0.001032492 0.001513360 0.000125637 11 1 0.000562990 -0.000869849 -0.002226067 12 1 -0.000437727 0.000357567 0.000220083 13 1 -0.000453097 -0.000834014 0.000786680 14 1 -0.000341503 -0.001422740 -0.000178768 15 1 0.000375082 0.000258923 0.000744202 16 1 0.000962544 0.000288752 0.000166871 ------------------------------------------------------------------- Cartesian Forces: Max 0.006363836 RMS 0.001973538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005982188 RMS 0.001338072 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.77D-03 DEPred=-2.20D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1737D+00 Trust test= 1.26D+00 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00244 0.01252 0.01297 Eigenvalues --- 0.02678 0.02681 0.02682 0.02742 0.03768 Eigenvalues --- 0.04113 0.05283 0.05387 0.09012 0.09652 Eigenvalues --- 0.12570 0.13023 0.15378 0.15999 0.16000 Eigenvalues --- 0.16000 0.16038 0.16335 0.21360 0.21998 Eigenvalues --- 0.22143 0.24589 0.28156 0.28540 0.31087 Eigenvalues --- 0.37098 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37847 Eigenvalues --- 0.53963 0.58029 RFO step: Lambda=-2.02416233D-03 EMin= 1.91500678D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14184203 RMS(Int)= 0.01101868 Iteration 2 RMS(Cart)= 0.01554220 RMS(Int)= 0.00010736 Iteration 3 RMS(Cart)= 0.00011996 RMS(Int)= 0.00008874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47971 0.00598 -0.00293 0.00945 0.00652 2.48623 R2 2.87188 -0.00184 -0.01028 -0.00582 -0.01611 2.85577 R3 2.03402 0.00027 0.00124 0.00100 0.00224 2.03626 R4 2.02867 -0.00002 0.00046 0.00011 0.00057 2.02924 R5 2.02552 0.00070 0.00247 0.00152 0.00400 2.02951 R6 2.92147 -0.00148 -0.00319 -0.00434 -0.00754 2.91393 R7 2.05320 -0.00082 0.00144 -0.00147 -0.00003 2.05317 R8 2.05547 -0.00021 0.00151 0.00045 0.00196 2.05743 R9 2.86911 -0.00158 -0.00303 -0.00708 -0.01012 2.85900 R10 2.05279 -0.00023 0.00141 0.00030 0.00170 2.05449 R11 2.04580 0.00028 0.00279 0.00110 0.00389 2.04969 R12 2.47993 0.00574 -0.00165 0.00858 0.00693 2.48686 R13 2.03417 0.00033 0.00111 0.00122 0.00234 2.03651 R14 2.02805 0.00007 0.00018 0.00043 0.00061 2.02866 R15 2.03063 0.00013 0.00075 0.00057 0.00132 2.03195 A1 2.21953 -0.00222 -0.00394 -0.00461 -0.00892 2.21061 A2 2.06943 0.00110 0.00721 0.00245 0.00929 2.07872 A3 1.99419 0.00112 -0.00321 0.00260 -0.00097 1.99322 A4 2.10725 0.00122 0.00300 0.00819 0.01106 2.11831 A5 2.14498 -0.00015 -0.00005 0.00112 0.00095 2.14593 A6 2.03087 -0.00106 -0.00295 -0.00891 -0.01198 2.01889 A7 2.01110 -0.00278 -0.01071 -0.00347 -0.01416 1.99694 A8 1.88665 0.00109 0.00461 0.00369 0.00841 1.89505 A9 1.88845 0.00164 -0.00055 0.01534 0.01469 1.90313 A10 1.89844 0.00080 0.00623 -0.00134 0.00497 1.90340 A11 1.89601 0.00073 0.00088 0.00433 0.00510 1.90111 A12 1.87916 -0.00147 0.00027 -0.02006 -0.01986 1.85930 A13 1.94253 0.00064 -0.00089 0.00702 0.00612 1.94864 A14 1.89633 0.00022 -0.00055 0.00157 0.00098 1.89731 A15 1.92350 -0.00069 -0.00224 -0.00436 -0.00667 1.91683 A16 1.91251 -0.00035 0.00093 -0.00104 -0.00012 1.91239 A17 1.90052 0.00050 0.00595 0.00523 0.01119 1.91171 A18 1.88766 -0.00036 -0.00324 -0.00891 -0.01220 1.87545 A19 2.17199 0.00112 0.00366 0.00791 0.01157 2.18356 A20 2.02599 -0.00121 -0.00411 -0.00891 -0.01303 2.01296 A21 2.08514 0.00008 0.00044 0.00104 0.00148 2.08661 A22 2.12249 0.00049 0.00148 0.00409 0.00557 2.12805 A23 2.12307 0.00078 0.00309 0.00560 0.00869 2.13175 A24 2.03763 -0.00127 -0.00457 -0.00969 -0.01426 2.02337 D1 3.14116 -0.00076 0.00466 -0.04496 -0.04032 3.10084 D2 -0.01507 0.00005 -0.00187 -0.01128 -0.01317 -0.02824 D3 -0.01033 -0.00003 -0.00380 0.01405 0.01026 -0.00007 D4 3.11662 0.00079 -0.01034 0.04774 0.03741 -3.12915 D5 0.41549 -0.00020 -0.03360 -0.09932 -0.13289 0.28260 D6 2.54279 -0.00022 -0.02909 -0.10062 -0.12976 2.41303 D7 -1.71003 -0.00050 -0.02666 -0.11421 -0.14090 -1.85093 D8 -2.71657 -0.00091 -0.02529 -0.15617 -0.18140 -2.89797 D9 -0.58927 -0.00093 -0.02079 -0.15747 -0.17827 -0.76753 D10 1.44109 -0.00121 -0.01836 -0.17105 -0.18941 1.25169 D11 -3.11270 -0.00064 0.01396 -0.08385 -0.06991 3.10057 D12 1.06312 -0.00075 0.01373 -0.08797 -0.07426 0.98885 D13 -1.00227 -0.00004 0.01937 -0.07555 -0.05625 -1.05852 D14 1.04955 -0.00076 0.01035 -0.08525 -0.07484 0.97470 D15 -1.05782 -0.00087 0.01012 -0.08936 -0.07919 -1.13701 D16 -3.12321 -0.00016 0.01576 -0.07695 -0.06118 3.09879 D17 -0.99126 0.00014 0.00625 -0.06299 -0.05673 -1.04799 D18 -3.09863 0.00003 0.00602 -0.06711 -0.06107 3.12348 D19 1.11917 0.00074 0.01166 -0.05469 -0.04306 1.07611 D20 2.55146 -0.00102 -0.01128 -0.18240 -0.19365 2.35781 D21 -0.60297 -0.00099 -0.01269 -0.17921 -0.19188 -0.79485 D22 -1.63389 -0.00056 -0.01193 -0.17664 -0.18857 -1.82246 D23 1.49487 -0.00054 -0.01334 -0.17346 -0.18680 1.30807 D24 0.42761 -0.00090 -0.01188 -0.18495 -0.19685 0.23076 D25 -2.72682 -0.00087 -0.01328 -0.18177 -0.19508 -2.92190 D26 3.12056 0.00007 -0.00204 0.00433 0.00230 3.12286 D27 -0.02059 -0.00007 -0.00180 -0.00104 -0.00284 -0.02342 D28 -0.00779 0.00005 -0.00057 0.00112 0.00055 -0.00724 D29 3.13425 -0.00009 -0.00034 -0.00425 -0.00459 3.12966 Item Value Threshold Converged? Maximum Force 0.005982 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.594878 0.001800 NO RMS Displacement 0.143757 0.001200 NO Predicted change in Energy=-1.586336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045566 0.110020 -0.358040 2 6 0 -2.474214 -0.065721 0.873351 3 6 0 -0.605911 0.208909 -0.806783 4 6 0 0.420234 -0.296195 0.227439 5 6 0 1.833780 -0.222108 -0.306710 6 6 0 2.871793 0.235949 0.360029 7 1 0 -2.764886 0.234758 -1.150575 8 1 0 -3.523102 -0.087027 1.102438 9 1 0 -1.812523 -0.185046 1.710812 10 1 0 -0.490429 -0.357340 -1.726832 11 1 0 -0.380312 1.245706 -1.050758 12 1 0 0.180689 -1.325592 0.482279 13 1 0 0.345024 0.290074 1.136890 14 1 0 1.967240 -0.590307 -1.310701 15 1 0 3.857942 0.249491 -0.063968 16 1 0 2.784322 0.622911 1.359429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315655 0.000000 3 C 1.511210 2.527614 0.000000 4 C 2.566703 2.974584 1.541985 0.000000 5 C 3.893875 4.469431 2.527438 1.512917 0.000000 6 C 4.971106 5.379061 3.668325 2.512151 1.315990 7 H 1.077541 2.066653 2.186329 3.510815 4.697719 8 H 2.086848 1.073825 3.498958 4.044659 5.540770 9 H 2.102741 1.073972 2.819468 2.682900 4.167409 10 H 2.123786 3.283504 1.086491 2.156901 2.727083 11 H 2.131363 3.131527 1.088745 2.156877 2.758676 12 H 2.779088 2.964578 2.152932 1.087190 2.138432 13 H 2.825270 2.853795 2.165348 1.084652 2.136050 14 H 4.183375 4.977126 2.741128 2.201273 1.077673 15 H 5.912473 6.408911 4.525418 3.492926 2.092502 16 H 5.151754 5.325664 4.044447 2.777602 2.096093 6 7 8 9 10 6 C 0.000000 7 H 5.835587 0.000000 8 H 6.445942 2.398855 0.000000 9 H 4.893329 3.044794 1.818188 0.000000 10 H 4.001439 2.419877 4.156314 3.687142 0.000000 11 H 3.685935 2.591944 4.036032 3.424113 1.743261 12 H 3.113743 3.711781 3.954328 2.604426 2.503614 13 H 2.644051 3.860971 3.886617 2.282572 3.052545 14 H 2.071776 4.806182 6.018337 4.855964 2.503512 15 H 1.073521 6.711393 7.480211 5.957587 4.694858 16 H 1.075263 6.102827 6.352453 4.680519 4.605420 11 12 13 14 15 11 H 0.000000 12 H 3.045734 0.000000 13 H 2.495025 1.750971 0.000000 14 H 2.991574 2.635751 3.065511 0.000000 15 H 4.464191 4.037507 3.712722 2.415442 0.000000 16 H 4.026386 3.368228 2.471939 3.044522 1.821582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040407 -0.416656 -0.097454 2 6 0 -2.495704 0.813448 0.004987 3 6 0 -0.591174 -0.839637 -0.165022 4 6 0 0.410560 0.243728 0.282827 5 6 0 1.835370 -0.263614 0.244885 6 6 0 2.861299 0.397394 -0.247422 7 1 0 -2.742290 -1.230218 -0.178523 8 1 0 -3.549269 1.021011 0.009239 9 1 0 -1.852357 1.670310 0.077840 10 1 0 -0.459064 -1.722651 0.454087 11 1 0 -0.355545 -1.138440 -1.185102 12 1 0 0.160795 0.552650 1.294839 13 1 0 0.319031 1.115861 -0.355511 14 1 0 1.988165 -1.241507 0.671216 15 1 0 3.856205 -0.005592 -0.232832 16 1 0 2.754668 1.370596 -0.692055 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5016825 1.5421025 1.4154924 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 214.9693313229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016853 0.001146 -0.001046 Ang= 1.94 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=4722691. 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) = -231.689684254 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.001501166 0.003377009 -0.001949132 2 6 -0.000678905 -0.000450275 0.002188335 3 6 0.001790638 -0.000622536 0.000709654 4 6 0.001567214 0.001019270 0.001181130 5 6 -0.000794539 -0.000839828 -0.000393254 6 6 0.000217840 0.001666417 0.000414460 7 1 -0.000348454 -0.000150562 0.001087044 8 1 0.000146483 -0.000735918 -0.000666059 9 1 -0.000401790 -0.000200648 -0.001084400 10 1 0.000296001 -0.000370988 0.000078802 11 1 -0.000710477 -0.000862150 -0.000043583 12 1 0.000173248 0.000200236 -0.000999933 13 1 0.000695902 -0.000481165 -0.000476624 14 1 0.000451268 -0.000860193 0.000757653 15 1 -0.000289846 -0.000132875 -0.000505152 16 1 -0.000613418 -0.000555795 -0.000298941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003377009 RMS 0.000981472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003198154 RMS 0.000768857 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 Update second derivatives using D2CorX and points 3 4 DE= -1.67D-03 DEPred=-1.59D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-01 DXNew= 1.4270D+00 1.9459D+00 Trust test= 1.05D+00 RLast= 6.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00226 0.00249 0.01262 0.01548 Eigenvalues --- 0.02681 0.02681 0.02705 0.02940 0.03872 Eigenvalues --- 0.04049 0.05308 0.05446 0.09078 0.09600 Eigenvalues --- 0.12624 0.12989 0.15909 0.16000 0.16000 Eigenvalues --- 0.16013 0.16035 0.16358 0.21735 0.22011 Eigenvalues --- 0.22143 0.25730 0.28013 0.28550 0.33884 Eigenvalues --- 0.37116 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37372 0.39810 Eigenvalues --- 0.54300 0.57425 RFO step: Lambda=-1.41677680D-03 EMin= 1.11373386D-03 Quartic linear search produced a step of 0.54942. Iteration 1 RMS(Cart)= 0.15785248 RMS(Int)= 0.02491948 Iteration 2 RMS(Cart)= 0.04407055 RMS(Int)= 0.00088520 Iteration 3 RMS(Cart)= 0.00126038 RMS(Int)= 0.00012044 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00012044 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48623 0.00090 0.00358 -0.00168 0.00191 2.48813 R2 2.85577 0.00241 -0.00885 0.00503 -0.00382 2.85196 R3 2.03626 -0.00058 0.00123 -0.00113 0.00010 2.03636 R4 2.02924 -0.00027 0.00031 -0.00053 -0.00022 2.02902 R5 2.02951 -0.00107 0.00220 -0.00239 -0.00019 2.02932 R6 2.91393 0.00072 -0.00414 0.00212 -0.00202 2.91191 R7 2.05317 0.00016 -0.00002 0.00199 0.00198 2.05515 R8 2.05743 -0.00096 0.00108 -0.00170 -0.00062 2.05681 R9 2.85900 -0.00099 -0.00556 -0.00620 -0.01176 2.84724 R10 2.05449 -0.00046 0.00093 -0.00017 0.00076 2.05526 R11 2.04969 -0.00071 0.00214 -0.00055 0.00159 2.05128 R12 2.48686 -0.00040 0.00381 -0.00398 -0.00018 2.48668 R13 2.03651 -0.00036 0.00129 -0.00044 0.00084 2.03735 R14 2.02866 -0.00007 0.00033 -0.00002 0.00031 2.02897 R15 2.03195 -0.00043 0.00072 -0.00089 -0.00017 2.03178 A1 2.21061 0.00079 -0.00490 0.00646 0.00104 2.21165 A2 2.07872 -0.00139 0.00511 -0.00616 -0.00157 2.07715 A3 1.99322 0.00062 -0.00054 0.00218 0.00113 1.99435 A4 2.11831 -0.00046 0.00608 -0.00217 0.00370 2.12200 A5 2.14593 -0.00010 0.00052 0.00060 0.00091 2.14683 A6 2.01889 0.00057 -0.00658 0.00206 -0.00474 2.01415 A7 1.99694 0.00320 -0.00778 0.01700 0.00920 2.00614 A8 1.89505 -0.00087 0.00462 -0.00063 0.00393 1.89899 A9 1.90313 -0.00125 0.00807 -0.01047 -0.00238 1.90075 A10 1.90340 -0.00089 0.00273 -0.00008 0.00260 1.90601 A11 1.90111 -0.00079 0.00280 -0.00469 -0.00186 1.89925 A12 1.85930 0.00043 -0.01091 -0.00238 -0.01330 1.84601 A13 1.94864 -0.00015 0.00336 -0.00236 0.00099 1.94963 A14 1.89731 0.00019 0.00054 0.00154 0.00207 1.89938 A15 1.91683 0.00012 -0.00366 0.00095 -0.00274 1.91409 A16 1.91239 -0.00021 -0.00007 -0.00313 -0.00320 1.90919 A17 1.91171 -0.00016 0.00615 -0.00146 0.00470 1.91641 A18 1.87545 0.00024 -0.00671 0.00474 -0.00198 1.87347 A19 2.18356 -0.00083 0.00636 -0.00151 0.00484 2.18840 A20 2.01296 0.00072 -0.00716 0.00158 -0.00558 2.00738 A21 2.08661 0.00012 0.00081 -0.00002 0.00079 2.08740 A22 2.12805 -0.00031 0.00306 -0.00120 0.00186 2.12991 A23 2.13175 -0.00057 0.00477 -0.00253 0.00224 2.13399 A24 2.02337 0.00088 -0.00784 0.00375 -0.00409 2.01928 D1 3.10084 0.00112 -0.02215 0.07183 0.04961 -3.13274 D2 -0.02824 0.00011 -0.00724 0.02219 0.01489 -0.01335 D3 -0.00007 0.00030 0.00564 -0.00740 -0.00170 -0.00177 D4 -3.12915 -0.00071 0.02056 -0.05705 -0.03642 3.11761 D5 0.28260 -0.00094 -0.07301 -0.17029 -0.24337 0.03923 D6 2.41303 -0.00056 -0.07129 -0.15929 -0.23062 2.18241 D7 -1.85093 -0.00119 -0.07741 -0.16810 -0.24554 -2.09647 D8 -2.89797 -0.00019 -0.09967 -0.09456 -0.19420 -3.09217 D9 -0.76753 0.00018 -0.09794 -0.08356 -0.18145 -0.94899 D10 1.25169 -0.00045 -0.10406 -0.09237 -0.19637 1.05531 D11 3.10057 0.00004 -0.03841 -0.00051 -0.03891 3.06166 D12 0.98885 0.00028 -0.04080 0.00387 -0.03692 0.95193 D13 -1.05852 -0.00019 -0.03090 -0.00328 -0.03418 -1.09270 D14 0.97470 -0.00037 -0.04112 -0.01132 -0.05245 0.92225 D15 -1.13701 -0.00013 -0.04351 -0.00695 -0.05046 -1.18748 D16 3.09879 -0.00060 -0.03361 -0.01409 -0.04772 3.05107 D17 -1.04799 0.00004 -0.03117 -0.00586 -0.03702 -1.08501 D18 3.12348 0.00028 -0.03356 -0.00149 -0.03504 3.08845 D19 1.07611 -0.00019 -0.02366 -0.00863 -0.03230 1.04381 D20 2.35781 -0.00071 -0.10640 -0.15901 -0.26538 2.09242 D21 -0.79485 -0.00063 -0.10542 -0.15323 -0.25865 -1.05350 D22 -1.82246 -0.00072 -0.10361 -0.16070 -0.26429 -2.08675 D23 1.30807 -0.00063 -0.10263 -0.15492 -0.25756 1.05051 D24 0.23076 -0.00065 -0.10816 -0.15764 -0.26581 -0.03506 D25 -2.92190 -0.00057 -0.10718 -0.15187 -0.25908 3.10221 D26 3.12286 0.00014 0.00126 0.00599 0.00726 3.13012 D27 -0.02342 0.00030 -0.00156 0.01330 0.01175 -0.01167 D28 -0.00724 0.00005 0.00030 -0.00002 0.00027 -0.00696 D29 3.12966 0.00021 -0.00252 0.00730 0.00477 3.13443 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.683929 0.001800 NO RMS Displacement 0.193240 0.001200 NO Predicted change in Energy=-1.418918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022542 0.223323 -0.340589 2 6 0 -2.497782 -0.176687 0.820333 3 6 0 -0.573156 0.253795 -0.760125 4 6 0 0.417781 -0.292225 0.285980 5 6 0 1.826267 -0.331038 -0.247676 6 6 0 2.852855 0.314303 0.263436 7 1 0 -2.710039 0.562567 -1.097869 8 1 0 -3.551014 -0.170846 1.028946 9 1 0 -1.873464 -0.546966 1.611738 10 1 0 -0.463840 -0.308870 -1.684351 11 1 0 -0.297882 1.278368 -1.003280 12 1 0 0.111180 -1.296542 0.569185 13 1 0 0.380171 0.321834 1.180303 14 1 0 1.967103 -0.951678 -1.117915 15 1 0 3.838516 0.239617 -0.155722 16 1 0 2.759927 0.949527 1.125905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316663 0.000000 3 C 1.509190 2.527319 0.000000 4 C 2.571683 2.966376 1.540919 0.000000 5 C 3.889637 4.456665 2.522274 1.506695 0.000000 6 C 4.913513 5.401899 3.576156 2.509575 1.315897 7 H 1.077595 2.066652 2.185333 3.525474 4.701003 8 H 2.089791 1.073710 3.499819 4.039563 5.529067 9 H 2.104079 1.073872 2.820948 2.659385 4.146330 10 H 2.125670 3.229215 1.087537 2.158642 2.703537 11 H 2.127612 3.206604 1.088417 2.154328 2.770042 12 H 2.773165 2.850233 2.153817 1.087595 2.130958 13 H 2.845320 2.942909 2.163036 1.085493 2.134610 14 H 4.231091 4.928754 2.834449 2.192305 1.078120 15 H 5.863995 6.424536 4.452904 3.489897 2.093621 16 H 5.054699 5.385650 3.892376 2.780839 2.097211 6 7 8 9 10 6 C 0.000000 7 H 5.732414 0.000000 8 H 6.467682 2.401765 0.000000 9 H 4.989768 3.045142 1.815293 0.000000 10 H 3.896496 2.479672 4.112381 3.592760 0.000000 11 H 3.530033 2.517900 4.100371 3.557052 1.735144 12 H 3.194540 3.767577 3.858787 2.363808 2.526770 13 H 2.637208 3.846742 3.964828 2.453532 3.052275 14 H 2.072533 4.916198 5.972297 4.729138 2.577506 15 H 1.073685 6.623859 7.495137 6.030699 4.598675 16 H 1.075173 5.917384 6.410352 4.893243 4.458001 11 12 13 14 15 11 H 0.000000 12 H 3.044691 0.000000 13 H 2.478457 1.750703 0.000000 14 H 3.180630 2.531736 3.069526 0.000000 15 H 4.348234 4.096133 3.708351 2.418095 0.000000 16 H 3.740555 3.517190 2.461746 3.045961 1.819311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012731 -0.451472 -0.161739 2 6 0 -2.526426 0.747788 0.015722 3 6 0 -0.551177 -0.823909 -0.108775 4 6 0 0.402626 0.335276 0.239044 5 6 0 1.826065 -0.137807 0.380972 6 6 0 2.842978 0.277690 -0.343483 7 1 0 -2.673898 -1.279370 -0.358349 8 1 0 -3.585343 0.918719 -0.032541 9 1 0 -1.929729 1.612946 0.236303 10 1 0 -0.419553 -1.624945 0.614933 11 1 0 -0.258922 -1.242705 -1.069946 12 1 0 0.078053 0.788711 1.172807 13 1 0 0.344064 1.099720 -0.529390 14 1 0 1.987017 -0.874150 1.151840 15 1 0 3.840019 -0.089532 -0.189033 16 1 0 2.730283 1.005214 -1.127068 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7189593 1.5371821 1.4388203 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 215.3087626516 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= 7.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998334 0.057500 0.001363 -0.004497 Ang= 6.61 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=4722649. 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) = -231.690736617 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.002322528 -0.000808625 -0.000401852 2 6 -0.000333998 -0.002068387 0.000908909 3 6 0.002841406 0.002178758 -0.001873104 4 6 -0.000895954 0.000376893 0.004272006 5 6 0.001005563 -0.001752560 -0.002060460 6 6 0.000650918 0.001510223 0.000647437 7 1 0.000091120 0.000698622 0.001060149 8 1 0.000008457 0.000825541 -0.000890601 9 1 0.000191314 0.001399285 -0.000712268 10 1 -0.000730368 -0.001153765 0.000343470 11 1 -0.000227749 -0.000596077 0.000889399 12 1 0.000862988 0.000366011 -0.001115099 13 1 -0.000118336 -0.000201354 -0.000856480 14 1 0.000611577 0.000295049 0.000596829 15 1 -0.000558301 -0.000275557 -0.000867598 16 1 -0.001076110 -0.000794058 0.000059262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272006 RMS 0.001240285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002261040 RMS 0.000768860 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= -1.05D-03 DEPred=-1.42D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-01 DXNew= 2.4000D+00 2.5337D+00 Trust test= 7.42D-01 RLast= 8.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00225 0.00305 0.01268 0.01603 Eigenvalues --- 0.02681 0.02683 0.02690 0.03186 0.03853 Eigenvalues --- 0.04038 0.05283 0.05460 0.09088 0.09700 Eigenvalues --- 0.12644 0.13072 0.15949 0.16000 0.16001 Eigenvalues --- 0.16006 0.16034 0.16275 0.21699 0.21940 Eigenvalues --- 0.22282 0.25476 0.28177 0.28550 0.32923 Eigenvalues --- 0.37041 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37346 0.38524 Eigenvalues --- 0.54169 0.57501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04302737D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02751 -0.02751 Iteration 1 RMS(Cart)= 0.07874389 RMS(Int)= 0.00201713 Iteration 2 RMS(Cart)= 0.00321653 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48813 -0.00061 0.00005 -0.00201 -0.00196 2.48618 R2 2.85196 0.00226 -0.00011 0.00509 0.00498 2.85694 R3 2.03636 -0.00058 0.00000 -0.00130 -0.00130 2.03506 R4 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R5 2.02932 -0.00090 -0.00001 -0.00193 -0.00193 2.02739 R6 2.91191 0.00094 -0.00006 0.00248 0.00242 2.91434 R7 2.05515 0.00023 0.00005 0.00144 0.00149 2.05664 R8 2.05681 -0.00082 -0.00002 -0.00194 -0.00196 2.05485 R9 2.84724 0.00119 -0.00032 0.00182 0.00150 2.84874 R10 2.05526 -0.00087 0.00002 -0.00189 -0.00187 2.05339 R11 2.05128 -0.00082 0.00004 -0.00129 -0.00125 2.05004 R12 2.48668 -0.00061 0.00000 -0.00197 -0.00198 2.48470 R13 2.03735 -0.00057 0.00002 -0.00119 -0.00117 2.03618 R14 2.02897 -0.00015 0.00001 -0.00034 -0.00033 2.02864 R15 2.03178 -0.00033 0.00000 -0.00075 -0.00076 2.03102 A1 2.21165 0.00077 0.00003 0.00372 0.00361 2.21526 A2 2.07715 -0.00086 -0.00004 -0.00344 -0.00362 2.07353 A3 1.99435 0.00010 0.00003 -0.00001 -0.00012 1.99423 A4 2.12200 -0.00098 0.00010 -0.00508 -0.00519 2.11681 A5 2.14683 -0.00026 0.00002 -0.00094 -0.00113 2.14571 A6 2.01415 0.00127 -0.00013 0.00673 0.00639 2.02054 A7 2.00614 0.00189 0.00025 0.00741 0.00767 2.01381 A8 1.89899 -0.00091 0.00011 -0.00517 -0.00507 1.89392 A9 1.90075 -0.00064 -0.00007 -0.00420 -0.00426 1.89649 A10 1.90601 -0.00051 0.00007 -0.00084 -0.00076 1.90525 A11 1.89925 -0.00075 -0.00005 -0.00346 -0.00350 1.89575 A12 1.84601 0.00085 -0.00037 0.00628 0.00591 1.85191 A13 1.94963 -0.00160 0.00003 -0.00987 -0.00986 1.93978 A14 1.89938 0.00069 0.00006 0.00379 0.00382 1.90320 A15 1.91409 0.00013 -0.00008 -0.00105 -0.00113 1.91296 A16 1.90919 0.00004 -0.00009 -0.00322 -0.00332 1.90588 A17 1.91641 0.00062 0.00013 0.00364 0.00376 1.92017 A18 1.87347 0.00018 -0.00005 0.00739 0.00733 1.88080 A19 2.18840 -0.00183 0.00013 -0.00679 -0.00673 2.18167 A20 2.00738 0.00159 -0.00015 0.00664 0.00642 2.01379 A21 2.08740 0.00025 0.00002 0.00023 0.00018 2.08758 A22 2.12991 -0.00049 0.00005 -0.00244 -0.00239 2.12752 A23 2.13399 -0.00099 0.00006 -0.00529 -0.00523 2.12877 A24 2.01928 0.00148 -0.00011 0.00773 0.00761 2.02690 D1 -3.13274 -0.00064 0.00137 -0.02710 -0.02571 3.12474 D2 -0.01335 0.00063 0.00041 0.01387 0.01429 0.00094 D3 -0.00177 -0.00013 -0.00005 0.00570 0.00564 0.00387 D4 3.11761 0.00115 -0.00100 0.04667 0.04564 -3.11993 D5 0.03923 0.00017 -0.00670 -0.02663 -0.03331 0.00592 D6 2.18241 0.00014 -0.00635 -0.02650 -0.03284 2.14957 D7 -2.09647 0.00031 -0.00676 -0.02407 -0.03081 -2.12728 D8 -3.09217 -0.00032 -0.00534 -0.05807 -0.06343 3.12759 D9 -0.94899 -0.00035 -0.00499 -0.05794 -0.06295 -1.01194 D10 1.05531 -0.00017 -0.00540 -0.05552 -0.06093 0.99439 D11 3.06166 0.00003 -0.00107 0.07020 0.06912 3.13078 D12 0.95193 0.00053 -0.00102 0.07796 0.07695 1.02888 D13 -1.09270 -0.00016 -0.00094 0.06747 0.06654 -1.02617 D14 0.92225 0.00027 -0.00144 0.07236 0.07091 0.99316 D15 -1.18748 0.00077 -0.00139 0.08013 0.07874 -1.10873 D16 3.05107 0.00008 -0.00131 0.06964 0.06833 3.11940 D17 -1.08501 -0.00005 -0.00102 0.06724 0.06621 -1.01880 D18 3.08845 0.00044 -0.00096 0.07500 0.07404 -3.12070 D19 1.04381 -0.00025 -0.00089 0.06452 0.06363 1.10744 D20 2.09242 -0.00040 -0.00730 -0.12266 -0.12999 1.96243 D21 -1.05350 -0.00012 -0.00712 -0.10002 -0.10713 -1.16063 D22 -2.08675 -0.00053 -0.00727 -0.12641 -0.13369 -2.22044 D23 1.05051 -0.00024 -0.00709 -0.10377 -0.11083 0.93968 D24 -0.03506 0.00007 -0.00731 -0.11722 -0.12454 -0.15960 D25 3.10221 0.00036 -0.00713 -0.09457 -0.10169 3.00052 D26 3.13012 0.00050 0.00020 0.02469 0.02487 -3.12820 D27 -0.01167 0.00053 0.00032 0.02683 0.02713 0.01546 D28 -0.00696 0.00020 0.00001 0.00108 0.00111 -0.00586 D29 3.13443 0.00023 0.00013 0.00322 0.00337 3.13780 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.222653 0.001800 NO RMS Displacement 0.078758 0.001200 NO Predicted change in Energy=-2.623106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005586 0.253149 -0.327305 2 6 0 -2.504760 -0.160247 0.817599 3 6 0 -0.554092 0.222968 -0.749058 4 6 0 0.423534 -0.366314 0.287947 5 6 0 1.837375 -0.364075 -0.235094 6 6 0 2.815456 0.376259 0.238287 7 1 0 -2.670210 0.680390 -1.059065 8 1 0 -3.554325 -0.081784 1.028903 9 1 0 -1.901381 -0.577883 1.600234 10 1 0 -0.475189 -0.342113 -1.675833 11 1 0 -0.239472 1.236512 -0.986002 12 1 0 0.127778 -1.387171 0.513982 13 1 0 0.366978 0.206003 1.207795 14 1 0 2.021556 -1.018294 -1.071208 15 1 0 3.803224 0.346887 -0.181083 16 1 0 2.673195 1.044193 1.068203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315628 0.000000 3 C 1.511827 2.531082 0.000000 4 C 2.581258 2.982935 1.542201 0.000000 5 C 3.893304 4.472566 2.515530 1.507489 0.000000 6 C 4.855667 5.378488 3.514570 2.505029 1.314849 7 H 1.076909 2.062987 2.187074 3.532886 4.699804 8 H 2.085683 1.073495 3.500773 4.056271 5.545070 9 H 2.101637 1.072848 2.824132 2.678076 4.170424 10 H 2.124848 3.220161 1.088326 2.159796 2.724731 11 H 2.126039 3.214878 1.087382 2.152109 2.727460 12 H 2.819514 2.920237 2.157027 1.086606 2.128512 13 H 2.826272 2.921176 2.162853 1.084834 2.137518 14 H 4.288104 4.979094 2.877234 2.196829 1.077502 15 H 5.811407 6.406654 4.395925 3.485822 2.091160 16 H 4.946128 5.322095 3.793710 2.767545 2.092940 6 7 8 9 10 6 C 0.000000 7 H 5.645188 0.000000 8 H 6.434981 2.392108 0.000000 9 H 5.001384 3.040760 1.817898 0.000000 10 H 3.874049 2.498806 4.106634 3.580813 0.000000 11 H 3.401692 2.494613 4.097071 3.569676 1.738818 12 H 3.226346 3.818118 3.940439 2.439749 2.500201 13 H 2.638935 3.819451 3.935916 2.431859 3.053684 14 H 2.071192 4.989824 6.031415 4.766551 2.656412 15 H 1.073509 6.541210 7.468691 6.047381 4.584083 16 H 1.074771 5.762777 6.328615 4.882718 4.400443 11 12 13 14 15 11 H 0.000000 12 H 3.044428 0.000000 13 H 2.498495 1.754080 0.000000 14 H 3.194317 2.497057 3.070893 0.000000 15 H 4.216957 4.122982 3.708992 2.414619 0.000000 16 H 3.569367 3.563403 2.457781 3.042296 1.823162 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 -1.993845 -0.463453 -0.183233 2 6 0 -2.539393 0.721318 -0.011267 3 6 0 -0.527824 -0.813900 -0.066663 4 6 0 0.404837 0.358039 0.300881 5 6 0 1.837333 -0.099543 0.406223 6 6 0 2.803381 0.251357 -0.413807 7 1 0 -2.626658 -1.291768 -0.453743 8 1 0 -3.595438 0.871594 -0.132011 9 1 0 -1.969611 1.595097 0.239454 10 1 0 -0.419063 -1.603105 0.674809 11 1 0 -0.195591 -1.239068 -1.010725 12 1 0 0.091800 0.774745 1.254336 13 1 0 0.318732 1.139863 -0.446248 14 1 0 2.047094 -0.777898 1.216684 15 1 0 3.805941 -0.114848 -0.298969 16 1 0 2.635863 0.922486 -1.236398 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4908023 1.5431271 1.4564119 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 215.4371738313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012545 -0.001120 -0.003201 Ang= 1.49 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=4722622. 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) = -231.690905547 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086670 0.001351959 -0.000028534 2 6 -0.000251114 0.000396075 0.001878374 3 6 0.000747305 0.000712539 -0.002174654 4 6 -0.001100551 -0.000907842 0.002487268 5 6 -0.000142144 -0.000849935 -0.002197587 6 6 0.001371870 0.001172478 0.000916533 7 1 -0.000039958 -0.000773865 -0.000384113 8 1 -0.000096460 -0.000281297 -0.000459802 9 1 0.000198646 -0.000632986 -0.000546623 10 1 0.000005576 -0.000212892 0.000458672 11 1 -0.000095511 -0.000286911 0.000493392 12 1 -0.000401543 0.000493340 0.000073856 13 1 0.000262121 -0.000019999 -0.000700253 14 1 0.000077584 0.000197568 0.000270231 15 1 -0.000148783 -0.000110619 -0.000175001 16 1 -0.000300366 -0.000247613 0.000088241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487268 RMS 0.000828648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001443595 RMS 0.000433277 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 5 6 DE= -1.69D-04 DEPred=-2.62D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1587D+00 Trust test= 6.44D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00199 0.00225 0.00323 0.01258 0.01673 Eigenvalues --- 0.02627 0.02682 0.02693 0.03650 0.03935 Eigenvalues --- 0.04182 0.05225 0.05317 0.09000 0.09774 Eigenvalues --- 0.12737 0.13105 0.14752 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16274 0.20538 0.21949 Eigenvalues --- 0.22047 0.25867 0.27890 0.28551 0.33095 Eigenvalues --- 0.36804 0.37219 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37384 0.38239 Eigenvalues --- 0.54217 0.58375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.35018509D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74022 0.24639 0.01339 Iteration 1 RMS(Cart)= 0.02206272 RMS(Int)= 0.00019345 Iteration 2 RMS(Cart)= 0.00028343 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48618 0.00098 0.00048 0.00136 0.00185 2.48802 R2 2.85694 0.00039 -0.00124 0.00407 0.00282 2.85976 R3 2.03506 -0.00002 0.00034 -0.00070 -0.00037 2.03469 R4 2.02861 -0.00002 0.00011 -0.00025 -0.00014 2.02847 R5 2.02739 -0.00004 0.00051 -0.00095 -0.00045 2.02694 R6 2.91434 0.00038 -0.00060 0.00213 0.00153 2.91587 R7 2.05664 -0.00028 -0.00041 -0.00049 -0.00091 2.05573 R8 2.05485 -0.00040 0.00052 -0.00184 -0.00133 2.05353 R9 2.84874 0.00119 -0.00023 0.00511 0.00488 2.85362 R10 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R11 2.05004 -0.00062 0.00030 -0.00218 -0.00187 2.04816 R12 2.48470 0.00144 0.00052 0.00211 0.00263 2.48733 R13 2.03618 -0.00032 0.00029 -0.00130 -0.00101 2.03518 R14 2.02864 -0.00007 0.00008 -0.00034 -0.00026 2.02838 R15 2.03102 -0.00005 0.00020 -0.00047 -0.00027 2.03075 A1 2.21526 -0.00049 -0.00095 -0.00092 -0.00189 2.21337 A2 2.07353 0.00034 0.00096 -0.00009 0.00086 2.07439 A3 1.99423 0.00015 0.00002 0.00119 0.00119 1.99542 A4 2.11681 -0.00015 0.00130 -0.00321 -0.00190 2.11492 A5 2.14571 -0.00032 0.00028 -0.00225 -0.00196 2.14375 A6 2.02054 0.00048 -0.00160 0.00557 0.00398 2.02452 A7 2.01381 -0.00089 -0.00211 -0.00168 -0.00381 2.01000 A8 1.89392 0.00025 0.00126 -0.00286 -0.00161 1.89231 A9 1.89649 0.00039 0.00114 0.00145 0.00259 1.89908 A10 1.90525 0.00006 0.00016 -0.00234 -0.00219 1.90306 A11 1.89575 0.00012 0.00094 -0.00036 0.00057 1.89632 A12 1.85191 0.00014 -0.00136 0.00657 0.00522 1.85713 A13 1.93978 -0.00095 0.00255 -0.00764 -0.00509 1.93469 A14 1.90320 -0.00007 -0.00102 0.00078 -0.00023 1.90297 A15 1.91296 0.00033 0.00033 -0.00014 0.00018 1.91314 A16 1.90588 0.00069 0.00090 0.00322 0.00412 1.91000 A17 1.92017 0.00010 -0.00104 -0.00020 -0.00125 1.91892 A18 1.88080 -0.00006 -0.00188 0.00438 0.00250 1.88331 A19 2.18167 -0.00076 0.00168 -0.00625 -0.00454 2.17713 A20 2.01379 0.00051 -0.00159 0.00542 0.00385 2.01764 A21 2.08758 0.00025 -0.00006 0.00075 0.00071 2.08829 A22 2.12752 -0.00008 0.00060 -0.00164 -0.00105 2.12647 A23 2.12877 -0.00033 0.00133 -0.00404 -0.00272 2.12605 A24 2.02690 0.00041 -0.00192 0.00568 0.00376 2.03066 D1 3.12474 0.00066 0.00602 0.00949 0.01550 3.14024 D2 0.00094 -0.00037 -0.00391 0.00158 -0.00233 -0.00140 D3 0.00387 0.00011 -0.00144 -0.00164 -0.00307 0.00080 D4 -3.11993 -0.00092 -0.01137 -0.00954 -0.02091 -3.14084 D5 0.00592 -0.00021 0.01191 -0.00347 0.00843 0.01435 D6 2.14957 -0.00056 0.01162 -0.00995 0.00167 2.15124 D7 -2.12728 -0.00005 0.01129 -0.00294 0.00835 -2.11894 D8 3.12759 0.00031 0.01908 0.00721 0.02629 -3.12931 D9 -1.01194 -0.00003 0.01878 0.00073 0.01952 -0.99242 D10 0.99439 0.00048 0.01846 0.00774 0.02620 1.02059 D11 3.13078 0.00000 -0.01743 -0.00655 -0.02399 3.10680 D12 1.02888 -0.00021 -0.01950 -0.00627 -0.02577 1.00312 D13 -1.02617 -0.00029 -0.01683 -0.01194 -0.02876 -1.05493 D14 0.99316 0.00025 -0.01772 0.00024 -0.01748 0.97568 D15 -1.10873 0.00004 -0.01978 0.00052 -0.01926 -1.12800 D16 3.11940 -0.00003 -0.01711 -0.00514 -0.02226 3.09714 D17 -1.01880 -0.00002 -0.01670 -0.00611 -0.02281 -1.04161 D18 -3.12070 -0.00023 -0.01877 -0.00583 -0.02459 3.13789 D19 1.10744 -0.00030 -0.01610 -0.01149 -0.02759 1.07985 D20 1.96243 0.00015 0.03732 -0.00642 0.03092 1.99335 D21 -1.16063 0.00009 0.03129 -0.00160 0.02970 -1.13093 D22 -2.22044 -0.00009 0.03827 -0.00816 0.03010 -2.19034 D23 0.93968 -0.00015 0.03224 -0.00334 0.02889 0.96857 D24 -0.15960 0.00031 0.03591 -0.00102 0.03489 -0.12471 D25 3.00052 0.00025 0.02988 0.00380 0.03368 3.03420 D26 -3.12820 0.00003 -0.00656 0.00886 0.00230 -3.12589 D27 0.01546 0.00011 -0.00721 0.01148 0.00428 0.01974 D28 -0.00586 0.00009 -0.00029 0.00389 0.00359 -0.00227 D29 3.13780 0.00017 -0.00094 0.00651 0.00557 -3.13982 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.065546 0.001800 NO RMS Displacement 0.022119 0.001200 NO Predicted change in Energy=-6.598099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009517 0.248966 -0.330385 2 6 0 -2.504310 -0.164032 0.817684 3 6 0 -0.555276 0.234484 -0.748851 4 6 0 0.421806 -0.347344 0.294064 5 6 0 1.833957 -0.359801 -0.240721 6 6 0 2.824815 0.360368 0.240990 7 1 0 -2.680714 0.646524 -1.072514 8 1 0 -3.557050 -0.110569 1.020453 9 1 0 -1.894628 -0.570001 1.601247 10 1 0 -0.468880 -0.334321 -1.672110 11 1 0 -0.248258 1.249994 -0.984122 12 1 0 0.118327 -1.361389 0.536586 13 1 0 0.375973 0.240688 1.203366 14 1 0 2.005401 -1.003312 -1.087104 15 1 0 3.809361 0.325679 -0.185150 16 1 0 2.693073 1.012549 1.084867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316606 0.000000 3 C 1.513320 2.532109 0.000000 4 C 2.580088 2.978244 1.543011 0.000000 5 C 3.892419 4.469799 2.513922 1.510072 0.000000 6 C 4.869255 5.385828 3.524294 2.505619 1.316241 7 H 1.076714 2.064211 2.189068 3.532837 4.699661 8 H 2.085399 1.073422 3.501448 4.051543 5.542168 9 H 2.101216 1.072611 2.822059 2.669114 4.164057 10 H 2.124620 3.220411 1.087847 2.158548 2.711564 11 H 2.128722 3.214925 1.086680 2.152727 2.734905 12 H 2.805816 2.896706 2.157058 1.085911 2.133253 13 H 2.836022 2.934038 2.162964 1.083842 2.138151 14 H 4.273217 4.966900 2.864196 2.201293 1.076969 15 H 5.821195 6.411547 4.401833 3.486851 2.091696 16 H 4.969944 5.335589 3.810469 2.762848 2.092513 6 7 8 9 10 6 C 0.000000 7 H 5.667277 0.000000 8 H 6.446514 2.392000 0.000000 9 H 4.998902 3.040865 1.819903 0.000000 10 H 3.871817 2.492746 4.103261 3.578151 0.000000 11 H 3.425801 2.507754 4.100921 3.564694 1.741279 12 H 3.221320 3.802045 3.912425 2.410764 2.505597 13 H 2.633879 3.832449 3.952911 2.443594 3.051684 14 H 2.072413 4.968082 6.014951 4.756596 2.629039 15 H 1.073373 6.558310 7.477151 6.043917 4.577116 16 H 1.074628 5.802228 6.350557 4.880380 4.406010 11 12 13 14 15 11 H 0.000000 12 H 3.044053 0.000000 13 H 2.488668 1.754317 0.000000 14 H 3.188569 2.515082 3.073894 0.000000 15 H 4.237569 4.121993 3.704505 2.415369 0.000000 16 H 3.603960 3.544786 2.445151 3.042046 1.825057 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 -1.998178 -0.462674 -0.179019 2 6 0 -2.538064 0.725468 -0.004972 3 6 0 -0.529842 -0.815027 -0.079133 4 6 0 0.403464 0.359057 0.283291 5 6 0 1.833993 -0.109161 0.404434 6 6 0 2.812924 0.255461 -0.396337 7 1 0 -2.638385 -1.293945 -0.420753 8 1 0 -3.596982 0.873875 -0.099328 9 1 0 -1.960911 1.596685 0.236625 10 1 0 -0.414864 -1.601902 0.663172 11 1 0 -0.205566 -1.237077 -1.026547 12 1 0 0.082473 0.788045 1.227821 13 1 0 0.329697 1.129939 -0.475005 14 1 0 2.030505 -0.802637 1.204645 15 1 0 3.811997 -0.117950 -0.275726 16 1 0 2.656254 0.946235 -1.204490 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5586613 1.5418339 1.4522224 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 215.3697445774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002208 0.000371 0.000544 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690968085 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000030777 -0.000074382 0.000267317 2 6 0.000061904 0.000033464 -0.000227026 3 6 -0.000345416 -0.000038589 -0.000418311 4 6 0.000277961 -0.000338552 0.000136147 5 6 0.000194406 0.000462164 0.000189689 6 6 -0.000153855 -0.000247793 0.000011803 7 1 -0.000002859 0.000085187 -0.000072719 8 1 0.000009375 0.000000419 0.000029119 9 1 0.000026980 -0.000001910 0.000017771 10 1 -0.000017236 0.000048502 0.000063461 11 1 0.000015000 -0.000064410 0.000054750 12 1 -0.000110091 0.000029033 -0.000015510 13 1 0.000170646 0.000018624 -0.000011429 14 1 -0.000181587 0.000015566 0.000008364 15 1 0.000024259 -0.000013175 0.000061375 16 1 -0.000000263 0.000085852 -0.000094802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462164 RMS 0.000154027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328888 RMS 0.000086980 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 5 6 7 DE= -6.25D-05 DEPred=-6.60D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5452D-01 Trust test= 9.48D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00325 0.01267 0.01674 Eigenvalues --- 0.02678 0.02691 0.02743 0.03791 0.03958 Eigenvalues --- 0.04087 0.05114 0.05327 0.08958 0.09707 Eigenvalues --- 0.12399 0.13072 0.15105 0.15999 0.16001 Eigenvalues --- 0.16037 0.16109 0.16297 0.20774 0.21955 Eigenvalues --- 0.22085 0.25655 0.27864 0.28886 0.33091 Eigenvalues --- 0.36684 0.37214 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37254 0.37365 0.38269 Eigenvalues --- 0.54209 0.58979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.31490623D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91460 0.06007 0.02966 -0.00432 Iteration 1 RMS(Cart)= 0.00454509 RMS(Int)= 0.00001259 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48802 -0.00020 -0.00010 -0.00038 -0.00048 2.48754 R2 2.85976 -0.00012 -0.00038 0.00001 -0.00038 2.85939 R3 2.03469 0.00008 0.00006 0.00017 0.00023 2.03493 R4 2.02847 0.00000 0.00002 -0.00001 0.00001 2.02848 R5 2.02694 0.00003 0.00009 -0.00002 0.00006 2.02700 R6 2.91587 0.00033 -0.00020 0.00136 0.00116 2.91703 R7 2.05573 -0.00008 0.00005 -0.00019 -0.00014 2.05559 R8 2.05353 -0.00007 0.00016 -0.00028 -0.00012 2.05341 R9 2.85362 -0.00017 -0.00051 0.00001 -0.00049 2.85313 R10 2.05207 0.00000 0.00016 -0.00012 0.00004 2.05211 R11 2.04816 -0.00001 0.00020 -0.00023 -0.00003 2.04814 R12 2.48733 -0.00020 -0.00018 -0.00027 -0.00045 2.48689 R13 2.03518 -0.00004 0.00012 -0.00023 -0.00011 2.03506 R14 2.02838 0.00000 0.00003 -0.00002 0.00001 2.02839 R15 2.03075 -0.00002 0.00004 -0.00008 -0.00004 2.03072 A1 2.21337 -0.00006 0.00007 -0.00003 0.00005 2.21342 A2 2.07439 0.00009 0.00001 0.00039 0.00040 2.07479 A3 1.99542 -0.00003 -0.00009 -0.00036 -0.00045 1.99497 A4 2.11492 0.00005 0.00031 -0.00007 0.00025 2.11516 A5 2.14375 -0.00003 0.00020 -0.00035 -0.00014 2.14361 A6 2.02452 -0.00001 -0.00052 0.00041 -0.00010 2.02441 A7 2.01000 -0.00006 0.00017 -0.00039 -0.00022 2.00978 A8 1.89231 0.00002 0.00028 0.00018 0.00046 1.89278 A9 1.89908 0.00003 -0.00012 -0.00012 -0.00025 1.89884 A10 1.90306 0.00006 0.00022 0.00044 0.00066 1.90372 A11 1.89632 -0.00006 0.00003 -0.00103 -0.00100 1.89532 A12 1.85713 0.00000 -0.00065 0.00105 0.00040 1.85753 A13 1.93469 0.00006 0.00069 -0.00063 0.00006 1.93475 A14 1.90297 -0.00012 -0.00007 -0.00035 -0.00042 1.90255 A15 1.91314 0.00010 0.00000 0.00039 0.00039 1.91353 A16 1.91000 0.00012 -0.00028 0.00179 0.00151 1.91151 A17 1.91892 -0.00018 0.00003 -0.00187 -0.00183 1.91709 A18 1.88331 0.00003 -0.00041 0.00072 0.00031 1.88362 A19 2.17713 0.00010 0.00058 -0.00008 0.00050 2.17763 A20 2.01764 -0.00022 -0.00052 -0.00075 -0.00126 2.01637 A21 2.08829 0.00012 -0.00006 0.00086 0.00079 2.08909 A22 2.12647 0.00004 0.00016 0.00011 0.00026 2.12674 A23 2.12605 0.00001 0.00037 -0.00034 0.00004 2.12609 A24 2.03066 -0.00005 -0.00053 0.00023 -0.00030 2.03036 D1 3.14024 -0.00002 -0.00046 -0.00004 -0.00050 3.13974 D2 -0.00140 0.00000 -0.00010 -0.00020 -0.00029 -0.00169 D3 0.00080 0.00000 0.00011 -0.00020 -0.00008 0.00071 D4 -3.14084 0.00001 0.00047 -0.00035 0.00012 -3.14072 D5 0.01435 -0.00007 -0.00093 -0.00945 -0.01038 0.00397 D6 2.15124 -0.00001 -0.00031 -0.00901 -0.00932 2.14192 D7 -2.11894 0.00002 -0.00099 -0.00773 -0.00873 -2.12767 D8 -3.12931 -0.00008 -0.00148 -0.00930 -0.01078 -3.14008 D9 -0.99242 -0.00002 -0.00086 -0.00886 -0.00972 -1.00214 D10 1.02059 0.00001 -0.00154 -0.00758 -0.00913 1.01146 D11 3.10680 0.00012 0.00013 0.00594 0.00607 3.11287 D12 1.00312 0.00001 0.00009 0.00434 0.00443 1.00755 D13 -1.05493 -0.00001 0.00062 0.00345 0.00407 -1.05086 D14 0.97568 0.00008 -0.00053 0.00564 0.00511 0.98079 D15 -1.12800 -0.00003 -0.00057 0.00404 0.00347 -1.12453 D16 3.09714 -0.00005 -0.00004 0.00315 0.00311 3.10025 D17 -1.04161 0.00007 0.00011 0.00471 0.00482 -1.03679 D18 3.13789 -0.00003 0.00007 0.00311 0.00319 3.14108 D19 1.07985 -0.00005 0.00060 0.00222 0.00283 1.08267 D20 1.99335 0.00005 -0.00049 0.00493 0.00443 1.99778 D21 -1.13093 0.00001 -0.00094 0.00315 0.00220 -1.12873 D22 -2.19034 0.00001 -0.00033 0.00525 0.00493 -2.18541 D23 0.96857 -0.00002 -0.00077 0.00347 0.00270 0.97127 D24 -0.12471 0.00000 -0.00097 0.00610 0.00512 -0.11959 D25 3.03420 -0.00003 -0.00142 0.00431 0.00289 3.03709 D26 -3.12589 -0.00006 -0.00080 -0.00168 -0.00248 -3.12837 D27 0.01974 -0.00012 -0.00100 -0.00348 -0.00448 0.01526 D28 -0.00227 -0.00003 -0.00033 0.00015 -0.00018 -0.00245 D29 -3.13982 -0.00009 -0.00054 -0.00164 -0.00218 3.14118 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.017754 0.001800 NO RMS Displacement 0.004542 0.001200 NO Predicted change in Energy=-2.772301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009394 0.250951 -0.329423 2 6 0 -2.503798 -0.165164 0.817394 3 6 0 -0.556301 0.231404 -0.750938 4 6 0 0.422022 -0.347412 0.293395 5 6 0 1.834136 -0.357753 -0.240796 6 6 0 2.824750 0.361030 0.242836 7 1 0 -2.679816 0.655919 -1.068418 8 1 0 -3.555754 -0.107207 1.022996 9 1 0 -1.894429 -0.578208 1.597541 10 1 0 -0.472749 -0.341197 -1.672020 11 1 0 -0.247543 1.245357 -0.990328 12 1 0 0.119163 -1.361155 0.538038 13 1 0 0.376523 0.242606 1.201409 14 1 0 2.005336 -1.000713 -1.087570 15 1 0 3.809941 0.326107 -0.181802 16 1 0 2.691993 1.013916 1.085985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316349 0.000000 3 C 1.513122 2.531733 0.000000 4 C 2.580257 2.977954 1.543624 0.000000 5 C 3.892442 4.469287 2.514267 1.509813 0.000000 6 C 4.869143 5.385204 3.526457 2.505504 1.316004 7 H 1.076837 2.064327 2.188680 3.533073 4.699814 8 H 2.085316 1.073426 3.501174 4.051261 5.541738 9 H 2.100931 1.072644 2.821597 2.668334 4.162965 10 H 2.124732 3.217659 1.087771 2.159516 2.714847 11 H 2.128324 3.216849 1.086619 2.152481 2.732242 12 H 2.807513 2.896265 2.157302 1.085932 2.134135 13 H 2.834805 2.934279 2.163780 1.083827 2.136591 14 H 4.273115 4.965815 2.862415 2.200170 1.076909 15 H 5.821693 6.411165 4.404198 3.486752 2.091638 16 H 4.968756 5.334662 3.812876 2.763003 2.092306 6 7 8 9 10 6 C 0.000000 7 H 5.666268 0.000000 8 H 6.445055 2.392413 0.000000 9 H 4.998805 3.040927 1.819875 0.000000 10 H 3.877280 2.495940 4.101559 3.573147 0.000000 11 H 3.426618 2.503895 4.102093 3.568570 1.741429 12 H 3.220756 3.805728 3.913129 2.406263 2.505001 13 H 2.631863 3.829380 3.951835 2.447014 3.052652 14 H 2.072622 4.969451 6.014862 4.753577 2.630104 15 H 1.073377 6.558339 7.476146 6.043483 4.583392 16 H 1.074609 5.798788 6.347852 4.881784 4.411181 11 12 13 14 15 11 H 0.000000 12 H 3.043728 0.000000 13 H 2.489715 1.754521 0.000000 14 H 3.182727 2.515983 3.072181 0.000000 15 H 4.238149 4.121513 3.702513 2.416085 0.000000 16 H 3.606315 3.544103 2.443285 3.042132 1.824876 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 -1.998134 -0.461584 -0.181658 2 6 0 -2.537380 0.726051 -0.004136 3 6 0 -0.530982 -0.816311 -0.075972 4 6 0 0.403729 0.358306 0.283702 5 6 0 1.834087 -0.110109 0.402847 6 6 0 2.812946 0.256630 -0.396654 7 1 0 -2.637751 -1.291035 -0.431615 8 1 0 -3.595524 0.876626 -0.103652 9 1 0 -1.960334 1.595136 0.245408 10 1 0 -0.419297 -1.600606 0.669450 11 1 0 -0.204724 -1.241864 -1.021065 12 1 0 0.083178 0.789180 1.227546 13 1 0 0.330698 1.127741 -0.476113 14 1 0 2.030044 -0.804323 1.202473 15 1 0 3.812496 -0.115495 -0.275988 16 1 0 2.655625 0.946742 -1.205221 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5504732 1.5419720 1.4522588 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 215.3740623775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000013 0.000087 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970328 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.000031633 0.000090709 -0.000100300 2 6 -0.000054357 -0.000061278 0.000089041 3 6 -0.000056738 0.000061063 -0.000017408 4 6 0.000056853 0.000028322 0.000002896 5 6 -0.000030445 -0.000194462 0.000014374 6 6 0.000007563 0.000078959 -0.000013107 7 1 -0.000003836 0.000002200 0.000000923 8 1 0.000007227 -0.000017684 0.000004984 9 1 0.000005658 0.000021229 0.000014457 10 1 0.000038883 0.000005860 0.000042573 11 1 -0.000019055 -0.000033474 -0.000012112 12 1 0.000089596 0.000011923 -0.000025851 13 1 -0.000096618 0.000020162 0.000004049 14 1 0.000011412 0.000000325 -0.000030707 15 1 -0.000005986 0.000003248 0.000006316 16 1 0.000018211 -0.000017102 0.000019872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194462 RMS 0.000049476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128337 RMS 0.000034267 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 5 6 7 8 DE= -2.24D-06 DEPred=-2.77D-06 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 4.0363D+00 8.8093D-02 Trust test= 8.09D-01 RLast= 2.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00217 0.00323 0.01305 0.01670 Eigenvalues --- 0.02672 0.02679 0.02832 0.03796 0.03958 Eigenvalues --- 0.04330 0.05109 0.05328 0.08958 0.09661 Eigenvalues --- 0.13032 0.14075 0.15139 0.15994 0.16002 Eigenvalues --- 0.16007 0.16244 0.16401 0.20774 0.21994 Eigenvalues --- 0.22229 0.25335 0.27697 0.28424 0.33119 Eigenvalues --- 0.36535 0.37188 0.37227 0.37228 0.37230 Eigenvalues --- 0.37230 0.37235 0.37316 0.37374 0.38250 Eigenvalues --- 0.54286 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76302995D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83039 0.15815 0.00948 0.00126 0.00072 Iteration 1 RMS(Cart)= 0.00068177 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48754 0.00013 0.00006 0.00011 0.00017 2.48771 R2 2.85939 0.00002 0.00002 -0.00002 0.00001 2.85939 R3 2.03493 0.00000 -0.00003 0.00006 0.00002 2.03495 R4 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R5 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R6 2.91703 0.00004 -0.00022 0.00041 0.00020 2.91722 R7 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05550 R8 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R9 2.85313 0.00000 0.00003 -0.00008 -0.00004 2.85309 R10 2.05211 -0.00004 0.00001 -0.00010 -0.00009 2.05203 R11 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R12 2.48689 0.00006 0.00005 0.00001 0.00006 2.48695 R13 2.03506 0.00003 0.00003 0.00002 0.00005 2.03512 R14 2.02839 -0.00001 0.00000 -0.00002 -0.00002 2.02837 R15 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 A1 2.21342 -0.00003 0.00001 -0.00014 -0.00014 2.21328 A2 2.07479 0.00001 -0.00007 0.00015 0.00008 2.07487 A3 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A4 2.11516 0.00002 -0.00001 0.00013 0.00012 2.11528 A5 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A6 2.02441 -0.00001 -0.00004 -0.00004 -0.00007 2.02434 A7 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A8 1.89278 0.00004 -0.00005 0.00029 0.00024 1.89302 A9 1.89884 -0.00001 0.00002 0.00000 0.00002 1.89886 A10 1.90372 -0.00004 -0.00009 -0.00024 -0.00033 1.90339 A11 1.89532 0.00003 0.00017 0.00000 0.00017 1.89549 A12 1.85753 0.00000 -0.00013 0.00004 -0.00009 1.85745 A13 1.93475 0.00007 0.00007 0.00024 0.00031 1.93506 A14 1.90255 0.00004 0.00007 0.00004 0.00010 1.90265 A15 1.91353 -0.00009 -0.00006 -0.00030 -0.00037 1.91317 A16 1.91151 -0.00010 -0.00029 -0.00038 -0.00067 1.91084 A17 1.91709 0.00007 0.00031 0.00028 0.00059 1.91768 A18 1.88362 0.00002 -0.00009 0.00012 0.00002 1.88364 A19 2.17763 -0.00003 -0.00002 -0.00006 -0.00008 2.17755 A20 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A21 2.08909 0.00001 -0.00014 0.00019 0.00005 2.08914 A22 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A23 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A24 2.03036 -0.00001 0.00000 -0.00009 -0.00010 2.03026 D1 3.13974 0.00002 -0.00008 0.00081 0.00074 3.14047 D2 -0.00169 0.00003 0.00004 0.00091 0.00095 -0.00074 D3 0.00071 0.00001 0.00004 0.00001 0.00005 0.00076 D4 -3.14072 0.00002 0.00015 0.00010 0.00026 -3.14046 D5 0.00397 0.00002 0.00190 -0.00174 0.00017 0.00414 D6 2.14192 -0.00002 0.00179 -0.00189 -0.00010 2.14182 D7 -2.12767 -0.00001 0.00162 -0.00168 -0.00006 -2.12773 D8 -3.14008 0.00003 0.00179 -0.00096 0.00083 -3.13926 D9 -1.00214 -0.00001 0.00168 -0.00111 0.00057 -1.00157 D10 1.01146 0.00000 0.00151 -0.00091 0.00060 1.01206 D11 3.11287 -0.00004 -0.00086 0.00098 0.00012 3.11298 D12 1.00755 0.00002 -0.00058 0.00127 0.00069 1.00824 D13 -1.05086 0.00003 -0.00047 0.00128 0.00081 -1.05004 D14 0.98079 -0.00005 -0.00077 0.00084 0.00007 0.98087 D15 -1.12453 0.00001 -0.00049 0.00114 0.00065 -1.12388 D16 3.10025 0.00002 -0.00037 0.00115 0.00077 3.10103 D17 -1.03679 -0.00003 -0.00066 0.00092 0.00026 -1.03653 D18 3.14108 0.00002 -0.00038 0.00122 0.00084 -3.14127 D19 1.08267 0.00003 -0.00027 0.00123 0.00096 1.08363 D20 1.99778 -0.00003 -0.00066 0.00082 0.00017 1.99795 D21 -1.12873 -0.00001 -0.00032 0.00156 0.00124 -1.12748 D22 -2.18541 0.00000 -0.00073 0.00078 0.00005 -2.18536 D23 0.97127 0.00002 -0.00039 0.00151 0.00113 0.97240 D24 -0.11959 0.00000 -0.00083 0.00086 0.00003 -0.11956 D25 3.03709 0.00002 -0.00049 0.00160 0.00111 3.03819 D26 -3.12837 0.00001 0.00034 0.00008 0.00042 -3.12795 D27 0.01526 0.00004 0.00065 0.00042 0.00107 0.01633 D28 -0.00245 -0.00001 -0.00001 -0.00069 -0.00070 -0.00315 D29 3.14118 0.00002 0.00030 -0.00035 -0.00005 3.14114 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002570 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.507583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009521 0.251060 -0.329477 2 6 0 -2.503610 -0.164831 0.817662 3 6 0 -0.556487 0.231431 -0.751207 4 6 0 0.422017 -0.347337 0.293135 5 6 0 1.834215 -0.357821 -0.240768 6 6 0 2.824782 0.360861 0.243197 7 1 0 -2.680201 0.655213 -1.068702 8 1 0 -3.555571 -0.107570 1.023391 9 1 0 -1.893842 -0.576848 1.598056 10 1 0 -0.472797 -0.341433 -1.672055 11 1 0 -0.247793 1.245268 -0.990974 12 1 0 0.119665 -1.361255 0.537472 13 1 0 0.375779 0.242540 1.201231 14 1 0 2.005284 -0.999969 -1.088219 15 1 0 3.809984 0.326195 -0.181411 16 1 0 2.692177 1.012977 1.086969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316441 0.000000 3 C 1.513126 2.531731 0.000000 4 C 2.580330 2.977873 1.543727 0.000000 5 C 3.892674 4.469255 2.514601 1.509789 0.000000 6 C 4.869343 5.384990 3.526836 2.505457 1.316036 7 H 1.076849 2.064468 2.188734 3.533195 4.700177 8 H 2.085459 1.073418 3.501232 4.051169 5.541706 9 H 2.100999 1.072655 2.821501 2.668088 4.162649 10 H 2.124873 3.217776 1.087721 2.159328 2.714987 11 H 2.128312 3.216869 1.086575 2.152666 2.732666 12 H 2.807952 2.896810 2.157435 1.085885 2.133592 13 H 2.834219 2.933250 2.163621 1.083850 2.137014 14 H 4.273105 4.965880 2.862271 2.200182 1.076937 15 H 5.821874 6.410984 4.404511 3.486712 2.091666 16 H 4.969186 5.334413 3.813597 2.763015 2.092384 6 7 8 9 10 6 C 0.000000 7 H 5.666794 0.000000 8 H 6.444923 2.392690 0.000000 9 H 4.998035 3.041041 1.819836 0.000000 10 H 3.877555 2.495991 4.101661 3.573292 0.000000 11 H 3.427254 2.504159 4.102344 3.568284 1.741297 12 H 3.220239 3.805941 3.913465 2.407144 2.504608 13 H 2.632384 3.829087 3.950913 2.445413 3.052356 14 H 2.072705 4.969283 6.014847 4.753766 2.629719 15 H 1.073367 6.558814 7.476035 6.042815 4.583662 16 H 1.074611 5.799772 6.347757 4.880607 4.411768 11 12 13 14 15 11 H 0.000000 12 H 3.043868 0.000000 13 H 2.489993 1.754517 0.000000 14 H 3.182280 2.515742 3.072572 0.000000 15 H 4.238590 4.121011 3.703034 2.416186 0.000000 16 H 3.607663 3.543549 2.443835 3.042239 1.824815 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 -1.998296 -0.461445 -0.181844 2 6 0 -2.537153 0.726411 -0.003942 3 6 0 -0.531211 -0.816515 -0.076312 4 6 0 0.403775 0.357859 0.283880 5 6 0 1.834183 -0.110393 0.402773 6 6 0 2.812957 0.257055 -0.396560 7 1 0 -2.638236 -1.290796 -0.431360 8 1 0 -3.595308 0.877367 -0.102657 9 1 0 -1.959639 1.595380 0.244975 10 1 0 -0.419401 -1.600927 0.668896 11 1 0 -0.205089 -1.241933 -1.021463 12 1 0 0.083825 0.788005 1.228207 13 1 0 0.330003 1.127784 -0.475400 14 1 0 2.030048 -0.805875 1.201356 15 1 0 3.812504 -0.115217 -0.276410 16 1 0 2.655752 0.948376 -1.204119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 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 215.3697058641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_app_opt_anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000011 0.000024 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000010809 -0.000028412 -0.000025176 2 6 -0.000001172 -0.000000769 0.000009157 3 6 0.000018867 0.000025243 0.000009567 4 6 0.000005989 0.000004791 0.000022768 5 6 -0.000032598 0.000019779 -0.000040031 6 6 0.000017300 -0.000001434 0.000012691 7 1 0.000001707 0.000001327 0.000014955 8 1 0.000002593 0.000007210 -0.000001132 9 1 -0.000000556 -0.000000075 -0.000006261 10 1 -0.000008445 -0.000005538 0.000002755 11 1 0.000008727 -0.000003826 0.000001666 12 1 -0.000003106 -0.000002669 -0.000003000 13 1 -0.000010732 -0.000000543 -0.000004604 14 1 0.000013144 -0.000011362 0.000009136 15 1 0.000001506 -0.000001144 -0.000001876 16 1 -0.000002414 -0.000002577 -0.000000615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040031 RMS 0.000012848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013273 RMS 0.000005890 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -2.25D-07 DEPred=-2.51D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 3.76D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00213 0.00327 0.01437 0.01750 Eigenvalues --- 0.02669 0.02726 0.02896 0.03804 0.03988 Eigenvalues --- 0.04218 0.05102 0.05329 0.08892 0.09611 Eigenvalues --- 0.12806 0.14208 0.15025 0.15999 0.16000 Eigenvalues --- 0.16015 0.16207 0.16375 0.20737 0.21977 Eigenvalues --- 0.22311 0.25216 0.27818 0.28669 0.33187 Eigenvalues --- 0.36466 0.37154 0.37226 0.37230 0.37230 Eigenvalues --- 0.37234 0.37260 0.37326 0.37341 0.38314 Eigenvalues --- 0.54464 0.59312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.21537245D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85169 0.11966 0.02793 0.00113 -0.00041 Iteration 1 RMS(Cart)= 0.00023596 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48771 0.00000 -0.00001 0.00002 0.00000 2.48771 R2 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R3 2.03495 -0.00001 -0.00001 -0.00001 -0.00002 2.03493 R4 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R5 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R6 2.91722 -0.00001 -0.00006 0.00005 -0.00002 2.91721 R7 2.05550 0.00000 0.00002 -0.00002 0.00000 2.05549 R8 2.05333 0.00000 0.00002 -0.00003 -0.00001 2.05332 R9 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R10 2.05203 0.00000 0.00001 -0.00001 0.00000 2.05202 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 2.48695 0.00001 0.00000 0.00001 0.00001 2.48696 R13 2.03512 0.00000 0.00000 0.00001 0.00001 2.03512 R14 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R15 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 A1 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A2 2.07487 -0.00001 -0.00003 0.00000 -0.00003 2.07484 A3 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A4 2.11528 0.00000 -0.00003 0.00001 -0.00001 2.11527 A5 2.14356 0.00000 0.00001 -0.00003 -0.00001 2.14355 A6 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A7 2.00975 -0.00001 0.00002 -0.00004 -0.00002 2.00973 A8 1.89302 -0.00001 -0.00005 -0.00003 -0.00008 1.89294 A9 1.89886 0.00001 0.00000 0.00010 0.00010 1.89896 A10 1.90339 0.00001 0.00003 -0.00007 -0.00003 1.90336 A11 1.89549 -0.00001 0.00000 -0.00001 0.00000 1.89549 A12 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A13 1.93506 -0.00001 -0.00005 0.00002 -0.00003 1.93503 A14 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A15 1.91317 0.00000 0.00004 -0.00011 -0.00006 1.91310 A16 1.91084 0.00000 0.00005 -0.00012 -0.00007 1.91077 A17 1.91768 0.00001 -0.00003 0.00019 0.00016 1.91784 A18 1.88364 0.00000 -0.00001 0.00004 0.00003 1.88367 A19 2.17755 0.00000 0.00000 -0.00001 -0.00001 2.17754 A20 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A21 2.08914 -0.00001 -0.00003 -0.00001 -0.00004 2.08910 A22 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A23 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12616 A24 2.03026 0.00000 0.00002 -0.00001 0.00002 2.03028 D1 3.14047 -0.00001 -0.00012 -0.00013 -0.00025 3.14023 D2 -0.00074 -0.00001 -0.00012 -0.00008 -0.00020 -0.00095 D3 0.00076 0.00000 0.00000 0.00005 0.00005 0.00081 D4 -3.14046 0.00000 -0.00001 0.00010 0.00010 -3.14036 D5 0.00414 0.00000 0.00025 -0.00034 -0.00008 0.00406 D6 2.14182 0.00000 0.00027 -0.00047 -0.00020 2.14162 D7 -2.12773 0.00000 0.00024 -0.00038 -0.00014 -2.12786 D8 -3.13926 0.00000 0.00014 -0.00051 -0.00037 -3.13963 D9 -1.00157 -0.00001 0.00015 -0.00064 -0.00049 -1.00206 D10 1.01206 0.00000 0.00013 -0.00056 -0.00043 1.01164 D11 3.11298 -0.00001 -0.00015 -0.00010 -0.00025 3.11273 D12 1.00824 -0.00001 -0.00018 0.00005 -0.00013 1.00811 D13 -1.05004 0.00000 -0.00019 0.00008 -0.00011 -1.05015 D14 0.98087 0.00000 -0.00012 0.00001 -0.00011 0.98076 D15 -1.12388 0.00000 -0.00015 0.00016 0.00001 -1.12386 D16 3.10103 0.00001 -0.00016 0.00019 0.00003 3.10106 D17 -1.03653 0.00000 -0.00013 0.00000 -0.00014 -1.03666 D18 -3.14127 0.00000 -0.00017 0.00015 -0.00002 -3.14129 D19 1.08363 0.00000 -0.00018 0.00018 0.00000 1.08364 D20 1.99795 0.00001 -0.00023 0.00061 0.00038 1.99833 D21 -1.12748 -0.00001 -0.00031 -0.00001 -0.00032 -1.12781 D22 -2.18536 0.00000 -0.00023 0.00051 0.00028 -2.18507 D23 0.97240 -0.00001 -0.00031 -0.00011 -0.00042 0.97198 D24 -0.11956 0.00001 -0.00023 0.00060 0.00037 -0.11919 D25 3.03819 0.00000 -0.00031 -0.00002 -0.00033 3.03786 D26 -3.12795 -0.00001 0.00002 -0.00040 -0.00038 -3.12833 D27 0.01633 -0.00001 -0.00002 -0.00026 -0.00028 0.01605 D28 -0.00315 0.00001 0.00011 0.00025 0.00035 -0.00280 D29 3.14114 0.00001 0.00007 0.00038 0.00045 3.14159 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-2.147790D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0727 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5437 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0877 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0866 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0859 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0839 -DE/DX = 0.0 ! ! R12 R(5,6) 1.316 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.8117 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8814 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.3068 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.1966 -DE/DX = 0.0 ! ! A5 A(1,2,9) 122.8172 -DE/DX = 0.0 ! ! A6 A(8,2,9) 115.9862 -DE/DX = 0.0 ! ! A7 A(1,3,4) 115.1505 -DE/DX = 0.0 ! ! A8 A(1,3,10) 108.4618 -DE/DX = 0.0 ! ! A9 A(1,3,11) 108.7968 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.0562 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.6037 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.4238 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8706 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.0141 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.6163 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4829 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.8748 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.9249 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.7642 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5306 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8538 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8206 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3255 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 179.9359 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -0.0425 -DE/DX = 0.0 ! ! D3 D(7,1,2,8) 0.0434 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -179.9351 -DE/DX = 0.0 ! ! D5 D(2,1,3,4) 0.2372 -DE/DX = 0.0 ! ! D6 D(2,1,3,10) 122.7175 -DE/DX = 0.0 ! ! D7 D(2,1,3,11) -121.9098 -DE/DX = 0.0 ! ! D8 D(7,1,3,4) -179.8661 -DE/DX = 0.0 ! ! D9 D(7,1,3,10) -57.3858 -DE/DX = 0.0 ! ! D10 D(7,1,3,11) 57.987 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 178.3607 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) 57.7678 -DE/DX = 0.0 ! ! D13 D(1,3,4,13) -60.1631 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 56.1995 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -64.3934 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 177.6757 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -59.3886 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -179.9814 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 62.0876 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 114.4738 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -64.6001 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -125.2118 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 55.7143 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -6.8504 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 174.0757 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.2185 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.9358 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.1805 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009521 0.251060 -0.329477 2 6 0 -2.503610 -0.164831 0.817662 3 6 0 -0.556487 0.231431 -0.751207 4 6 0 0.422017 -0.347337 0.293135 5 6 0 1.834215 -0.357821 -0.240768 6 6 0 2.824782 0.360861 0.243197 7 1 0 -2.680201 0.655213 -1.068702 8 1 0 -3.555571 -0.107570 1.023391 9 1 0 -1.893842 -0.576848 1.598056 10 1 0 -0.472797 -0.341433 -1.672055 11 1 0 -0.247793 1.245268 -0.990974 12 1 0 0.119665 -1.361255 0.537472 13 1 0 0.375779 0.242540 1.201231 14 1 0 2.005284 -0.999969 -1.088219 15 1 0 3.809984 0.326195 -0.181411 16 1 0 2.692177 1.012977 1.086969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316441 0.000000 3 C 1.513126 2.531731 0.000000 4 C 2.580330 2.977873 1.543727 0.000000 5 C 3.892674 4.469255 2.514601 1.509789 0.000000 6 C 4.869343 5.384990 3.526836 2.505457 1.316036 7 H 1.076849 2.064468 2.188734 3.533195 4.700177 8 H 2.085459 1.073418 3.501232 4.051169 5.541706 9 H 2.100999 1.072655 2.821501 2.668088 4.162649 10 H 2.124873 3.217776 1.087721 2.159328 2.714987 11 H 2.128312 3.216869 1.086575 2.152666 2.732666 12 H 2.807952 2.896810 2.157435 1.085885 2.133592 13 H 2.834219 2.933250 2.163621 1.083850 2.137014 14 H 4.273105 4.965880 2.862271 2.200182 1.076937 15 H 5.821874 6.410984 4.404511 3.486712 2.091666 16 H 4.969186 5.334413 3.813597 2.763015 2.092384 6 7 8 9 10 6 C 0.000000 7 H 5.666794 0.000000 8 H 6.444923 2.392690 0.000000 9 H 4.998035 3.041041 1.819836 0.000000 10 H 3.877555 2.495991 4.101661 3.573292 0.000000 11 H 3.427254 2.504159 4.102344 3.568284 1.741297 12 H 3.220239 3.805941 3.913465 2.407144 2.504608 13 H 2.632384 3.829087 3.950913 2.445413 3.052356 14 H 2.072705 4.969283 6.014847 4.753766 2.629719 15 H 1.073367 6.558814 7.476035 6.042815 4.583662 16 H 1.074611 5.799772 6.347757 4.880607 4.411768 11 12 13 14 15 11 H 0.000000 12 H 3.043868 0.000000 13 H 2.489993 1.754517 0.000000 14 H 3.182280 2.515742 3.072572 0.000000 15 H 4.238590 4.121011 3.703034 2.416186 0.000000 16 H 3.607663 3.543549 2.443835 3.042239 1.824815 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 -1.998296 -0.461445 -0.181844 2 6 0 -2.537153 0.726411 -0.003942 3 6 0 -0.531211 -0.816515 -0.076312 4 6 0 0.403775 0.357859 0.283880 5 6 0 1.834183 -0.110393 0.402773 6 6 0 2.812957 0.257055 -0.396560 7 1 0 -2.638236 -1.290796 -0.431360 8 1 0 -3.595308 0.877367 -0.102657 9 1 0 -1.959639 1.595380 0.244975 10 1 0 -0.419401 -1.600927 0.668896 11 1 0 -0.205089 -1.241933 -1.021463 12 1 0 0.083825 0.788005 1.228207 13 1 0 0.330003 1.127784 -0.475400 14 1 0 2.030048 -0.805875 1.201356 15 1 0 3.812504 -0.115217 -0.276410 16 1 0 2.655752 0.948376 -1.204119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475658 1.5419846 1.4521924 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243209 0.546106 0.270208 -0.065702 0.003910 -0.000027 2 C 0.546106 5.208893 -0.070857 -0.004998 -0.000019 0.000000 3 C 0.270208 -0.070857 5.454853 0.243094 -0.087229 0.000863 4 C -0.065702 -0.004998 0.243094 5.442561 0.281990 -0.080892 5 C 0.003910 -0.000019 -0.087229 0.281990 5.262781 0.545344 6 C -0.000027 0.000000 0.000863 -0.080892 0.545344 5.195995 7 H 0.403689 -0.044303 -0.041560 0.002252 -0.000037 0.000000 8 H -0.051175 0.397238 0.002538 0.000052 0.000000 0.000000 9 H -0.051095 0.398957 -0.002890 0.000925 0.000034 -0.000001 10 H -0.048981 0.001087 0.384063 -0.044979 -0.000283 0.000221 11 H -0.046854 0.000889 0.381405 -0.043917 0.000279 0.000937 12 H 0.000401 0.000796 -0.049082 0.385752 -0.046788 0.001046 13 H -0.000167 0.000923 -0.042655 0.391869 -0.048453 0.001749 14 H -0.000039 0.000000 -0.000211 -0.040229 0.398013 -0.041038 15 H 0.000001 0.000000 -0.000070 0.002644 -0.051232 0.395944 16 H -0.000002 0.000000 0.000070 -0.001942 -0.054688 0.399759 7 8 9 10 11 12 1 C 0.403689 -0.051175 -0.051095 -0.048981 -0.046854 0.000401 2 C -0.044303 0.397238 0.398957 0.001087 0.000889 0.000796 3 C -0.041560 0.002538 -0.002890 0.384063 0.381405 -0.049082 4 C 0.002252 0.000052 0.000925 -0.044979 -0.043917 0.385752 5 C -0.000037 0.000000 0.000034 -0.000283 0.000279 -0.046788 6 C 0.000000 0.000000 -0.000001 0.000221 0.000937 0.001046 7 H 0.461665 -0.002687 0.002226 -0.000781 -0.000702 -0.000012 8 H -0.002687 0.465276 -0.022205 -0.000052 -0.000050 -0.000017 9 H 0.002226 -0.022205 0.464372 0.000055 0.000057 0.000506 10 H -0.000781 -0.000052 0.000055 0.515695 -0.027958 -0.001964 11 H -0.000702 -0.000050 0.000057 -0.027958 0.503681 0.003377 12 H -0.000012 -0.000017 0.000506 -0.001964 0.003377 0.505919 13 H -0.000008 -0.000016 0.000387 0.003086 -0.002019 -0.024290 14 H 0.000000 0.000000 0.000000 0.001522 0.000202 -0.000628 15 H 0.000000 0.000000 0.000000 0.000000 -0.000011 -0.000061 16 H 0.000000 0.000000 0.000000 0.000004 0.000070 0.000060 13 14 15 16 1 C -0.000167 -0.000039 0.000001 -0.000002 2 C 0.000923 0.000000 0.000000 0.000000 3 C -0.042655 -0.000211 -0.000070 0.000070 4 C 0.391869 -0.040229 0.002644 -0.001942 5 C -0.048453 0.398013 -0.051232 -0.054688 6 C 0.001749 -0.041038 0.395944 0.399759 7 H -0.000008 0.000000 0.000000 0.000000 8 H -0.000016 0.000000 0.000000 0.000000 9 H 0.000387 0.000000 0.000000 0.000000 10 H 0.003086 0.001522 0.000000 0.000004 11 H -0.002019 0.000202 -0.000011 0.000070 12 H -0.024290 -0.000628 -0.000061 0.000060 13 H 0.493012 0.002180 0.000056 0.002216 14 H 0.002180 0.459693 -0.002104 0.002308 15 H 0.000056 -0.002104 0.466397 -0.021592 16 H 0.002216 0.002308 -0.021592 0.468384 Mulliken charges: 1 1 C -0.203481 2 C -0.434712 3 C -0.442539 4 C -0.468481 5 C -0.203621 6 C -0.419901 7 H 0.220258 8 H 0.211098 9 H 0.208674 10 H 0.219264 11 H 0.230613 12 H 0.224985 13 H 0.222129 14 H 0.220330 15 H 0.210029 16 H 0.205355 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016777 2 C -0.014940 3 C 0.007338 4 C -0.021367 5 C 0.016709 6 C -0.004517 Electronic spatial extent (au): = 850.9930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0282 Y= -0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= 0.0025 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5993 YYY= -0.0929 ZZZ= 0.7312 XYY= -4.5059 XXY= -2.5093 XXZ= -3.7594 XZZ= 4.2686 YZZ= -0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9834 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= -0.6697 YYYX= -0.3553 YYYZ= -1.4746 ZZZX= -1.0853 ZZZY= -1.7992 XXYY= -182.6011 XXZZ= -185.1262 YYZZ= -35.7247 XXYZ= -5.6813 YYXZ= -0.7695 ZZXY= 1.9129 N-N= 2.153697058641D+02 E-N=-9.689067920511D+02 KE= 2.312797384757D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ML4111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||hexadiene_app_opt||0,1|C,-2.0095 212902,0.2510598378,-0.3294771568|C,-2.5036096726,-0.164831122,0.81766 22068|C,-0.5564869592,0.231430871,-0.7512071351|C,0.4220169977,-0.3473 371242,0.2931350619|C,1.8342145606,-0.3578213929,-0.2407675592|C,2.824 7817208,0.3608611618,0.2431970764|H,-2.6802009609,0.6552127634,-1.0687 022817|H,-3.5555708471,-0.1075696793,1.0233914108|H,-1.8938419927,-0.5 768479442,1.598055552|H,-0.4727968012,-0.341432567,-1.6720551146|H,-0. 2477934931,1.2452678559,-0.9909735657|H,0.1196654535,-1.3612551749,0.5 374718951|H,0.3757787549,0.2425404473,1.2012309554|H,2.0052840864,-0.9 999691559,-1.0882192603|H,3.8099841143,0.3261947585,-0.1814108777|H,2. 6921770987,1.0129773345,1.0869685826||Version=EM64W-G09RevD.01|State=1 -A|HF=-231.6909706|RMSD=3.135e-009|RMSF=1.285e-005|Dipole=-0.0153027,0 .0060039,-0.1151808|Quadrupole=0.3607591,-1.140364,0.7796048,0.0632904 ,-0.1929205,0.27625|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:01:09 2014.