Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.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; ------------------------ 1,5 hexadiene gauche opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07727 4.072 -0.06388 H -0.65919 4.28056 0.89872 H -0.59511 4.43625 -0.94691 C -2.21748 3.3465 -0.16467 H -2.63556 3.13794 -1.12727 C -2.91143 2.82224 1.10623 H -2.72274 3.4931 1.91818 H -3.96568 2.7564 0.9356 C -2.35961 1.42723 1.45411 H -2.84177 1.06297 2.33714 H -2.54829 0.75638 0.64217 C -0.84227 1.52199 1.69969 H -0.47079 1.71751 2.6839 C 0.02248 1.35775 0.66926 H 1.07673 1.42359 0.83989 H -0.34901 1.16223 -0.31495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9999 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 -1.077274 4.071998 -0.063884 2 1 0 -0.659187 4.280559 0.898719 3 1 0 -0.595112 4.436253 -0.946912 4 6 0 -2.217476 3.346500 -0.164670 5 1 0 -2.635563 3.137937 -1.127274 6 6 0 -2.911429 2.822244 1.106229 7 1 0 -2.722745 3.493095 1.918176 8 1 0 -3.965683 2.756402 0.935599 9 6 0 -2.359609 1.427227 1.454112 10 1 0 -2.841771 1.062971 2.337140 11 1 0 -2.548294 0.756376 0.642166 12 6 0 -0.842273 1.521990 1.699692 13 1 0 -0.470786 1.717508 2.683902 14 6 0 0.022480 1.357750 0.669257 15 1 0 1.076734 1.423590 0.839888 16 1 0 -0.349006 1.162231 -0.314953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691219 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367700 4.234691 2.514809 3.109057 10 H 4.234691 4.145552 5.216465 3.444314 4.043534 11 H 3.695370 4.006796 4.458877 2.732978 2.968226 12 C 3.109335 2.878330 3.944430 2.948875 3.717379 13 H 3.669030 3.129154 4.537603 3.717379 4.607487 14 C 3.018957 3.010006 3.531374 3.109335 3.669030 15 H 3.531376 3.343524 3.881219 3.944431 4.537604 16 H 3.010009 3.360533 3.343525 2.878332 3.129156 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 2.968226 4.043534 2.272510 2.483995 14 C 3.308098 3.695370 4.234691 2.509019 3.327561 15 H 4.234692 4.458878 5.216465 3.490808 4.210284 16 H 3.367701 4.006797 4.145553 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691218 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470914 -1.180887 -0.339025 2 1 0 -1.041360 -1.207385 -1.318658 3 1 0 -1.939570 -2.054539 0.063460 4 6 0 -1.421385 -0.040810 0.391960 5 1 0 -1.850936 -0.014312 1.371594 6 6 0 -0.746869 1.216595 -0.187317 7 1 0 -0.847410 1.216595 -1.252582 8 1 0 -1.215526 2.090246 0.215168 9 6 0 0.746868 1.216595 0.187317 10 1 0 1.215525 2.090247 -0.215168 11 1 0 0.847410 1.216595 1.252583 12 6 0 1.421384 -0.040809 -0.391960 13 1 0 1.850936 -0.014311 -1.371594 14 6 0 1.470914 -1.180886 0.339025 15 1 0 1.939573 -2.054537 -0.063459 16 1 0 1.041363 -1.207384 1.318659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898508 3.3085381 2.2246076 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 225.5996324866 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= 1.11D-02 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=4724225. 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) = -231.674689343 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.16765 -11.16750 -11.16335 -11.16316 -11.15547 Alpha occ. eigenvalues -- -11.15503 -1.09427 -1.02576 -0.97007 -0.85750 Alpha occ. eigenvalues -- -0.75559 -0.75167 -0.65456 -0.62980 -0.60110 Alpha occ. eigenvalues -- -0.56304 -0.55599 -0.52301 -0.51311 -0.47106 Alpha occ. eigenvalues -- -0.45909 -0.35992 -0.32762 Alpha virt. eigenvalues -- 0.17915 0.18716 0.29640 0.29913 0.31033 Alpha virt. eigenvalues -- 0.32740 0.33099 0.36461 0.37055 0.37836 Alpha virt. eigenvalues -- 0.38290 0.38621 0.45257 0.48913 0.51353 Alpha virt. eigenvalues -- 0.56544 0.58256 0.87615 0.88745 0.93350 Alpha virt. eigenvalues -- 0.94159 0.97287 1.02436 1.03109 1.05095 Alpha virt. eigenvalues -- 1.05601 1.08503 1.10791 1.13542 1.17963 Alpha virt. eigenvalues -- 1.19089 1.22055 1.31124 1.32114 1.35480 Alpha virt. eigenvalues -- 1.35689 1.38007 1.40111 1.40113 1.45398 Alpha virt. eigenvalues -- 1.46513 1.50737 1.57049 1.62959 1.70485 Alpha virt. eigenvalues -- 1.75965 1.88239 1.96508 2.12982 2.35203 Alpha virt. eigenvalues -- 2.54682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209720 0.399236 0.393388 0.532239 -0.040454 -0.089343 2 H 0.399236 0.458472 -0.019022 -0.052416 0.001994 -0.002118 3 H 0.393388 -0.019022 0.469276 -0.051195 -0.001362 0.002558 4 C 0.532239 -0.052416 -0.051195 5.317022 0.401224 0.292016 5 H -0.040454 0.001994 -0.001362 0.401224 0.450960 -0.031309 6 C -0.089343 -0.002118 0.002558 0.292016 -0.031309 5.455741 7 H -0.000285 0.001706 0.000048 -0.045140 0.001653 0.394810 8 H 0.002621 0.000051 -0.000054 -0.042477 -0.001328 0.387308 9 C 0.000733 -0.000008 -0.000061 -0.097727 0.000969 0.223447 10 H -0.000077 0.000000 0.000001 0.004157 -0.000033 -0.042140 11 H 0.000285 0.000022 0.000001 -0.001631 0.000543 -0.044681 12 C -0.007330 0.001036 0.000077 -0.014694 0.000122 -0.097727 13 H -0.000020 0.000096 0.000000 0.000122 0.000002 0.000969 14 C -0.009910 0.000564 0.000428 -0.007330 -0.000020 0.000733 15 H 0.000428 0.000049 -0.000005 0.000077 0.000000 -0.000061 16 H 0.000564 0.000073 0.000049 0.001036 0.000096 -0.000008 7 8 9 10 11 12 1 C -0.000285 0.002621 0.000733 -0.000077 0.000285 -0.007330 2 H 0.001706 0.000051 -0.000008 0.000000 0.000022 0.001036 3 H 0.000048 -0.000054 -0.000061 0.000001 0.000001 0.000077 4 C -0.045140 -0.042477 -0.097727 0.004157 -0.001631 -0.014694 5 H 0.001653 -0.001328 0.000969 -0.000033 0.000543 0.000122 6 C 0.394810 0.387308 0.223447 -0.042140 -0.044681 -0.097727 7 H 0.488200 -0.022128 -0.044681 -0.001311 0.003006 -0.001631 8 H -0.022128 0.497594 -0.042140 -0.001473 -0.001311 0.004157 9 C -0.044681 -0.042140 5.455741 0.387308 0.394810 0.292016 10 H -0.001311 -0.001473 0.387308 0.497594 -0.022128 -0.042477 11 H 0.003006 -0.001311 0.394810 -0.022128 0.488200 -0.045140 12 C -0.001631 0.004157 0.292016 -0.042477 -0.045140 5.317022 13 H 0.000543 -0.000033 -0.031309 -0.001328 0.001653 0.401224 14 C 0.000285 -0.000077 -0.089343 0.002621 -0.000285 0.532239 15 H 0.000001 0.000001 0.002558 -0.000054 0.000048 -0.051195 16 H 0.000022 0.000000 -0.002118 0.000051 0.001706 -0.052416 13 14 15 16 1 C -0.000020 -0.009910 0.000428 0.000564 2 H 0.000096 0.000564 0.000049 0.000073 3 H 0.000000 0.000428 -0.000005 0.000049 4 C 0.000122 -0.007330 0.000077 0.001036 5 H 0.000002 -0.000020 0.000000 0.000096 6 C 0.000969 0.000733 -0.000061 -0.000008 7 H 0.000543 0.000285 0.000001 0.000022 8 H -0.000033 -0.000077 0.000001 0.000000 9 C -0.031309 -0.089343 0.002558 -0.002118 10 H -0.001328 0.002621 -0.000054 0.000051 11 H 0.001653 -0.000285 0.000048 0.001706 12 C 0.401224 0.532239 -0.051195 -0.052416 13 H 0.450960 -0.040454 -0.001362 0.001994 14 C -0.040454 5.209720 0.393388 0.399236 15 H -0.001362 0.393388 0.469276 -0.019022 16 H 0.001994 0.399236 -0.019022 0.458472 Mulliken charges: 1 1 C -0.391795 2 H 0.210266 3 H 0.205872 4 C -0.235285 5 H 0.216941 6 C -0.450194 7 H 0.224904 8 H 0.219290 9 C -0.450194 10 H 0.219290 11 H 0.224904 12 C -0.235285 13 H 0.216941 14 C -0.391795 15 H 0.205872 16 H 0.210266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024343 4 C -0.018343 6 C -0.006000 9 C -0.006000 12 C -0.018343 14 C 0.024343 Electronic spatial extent (au): = 620.5496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2238 Z= 0.0000 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4799 YY= -37.0890 ZZ= -36.8624 XY= 0.0000 XZ= -2.3169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6695 YY= 1.7215 ZZ= 1.9480 XY= 0.0000 XZ= -2.3169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6813 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7667 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0732 YYZ= 0.0000 XYZ= 0.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1391 YYYY= -308.9978 ZZZZ= -93.2430 XXXY= -0.0001 XXXZ= -17.6535 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -4.3790 ZZZY= 0.0000 XXYY= -115.9658 XXZZ= -85.9175 YYZZ= -69.9146 XXYZ= 0.0000 YYXZ= -3.1082 ZZXY= 0.0000 N-N= 2.255996324866D+02 E-N=-9.895337278163D+02 KE= 2.311557345869D+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 -0.049504888 -0.023900702 -0.011824601 2 1 0.003373016 0.003351632 -0.002199719 3 1 0.005333107 0.002287252 0.000765689 4 6 0.032676389 0.035163767 0.024818742 5 1 -0.003255653 -0.003485046 -0.001094074 6 6 0.011304490 0.002173642 -0.028041447 7 1 0.000094312 0.006223468 0.006471884 8 1 -0.011073511 0.000578715 0.000785495 9 6 0.027223254 0.008611665 0.010177086 10 1 -0.006362829 -0.005459767 0.007299306 11 1 -0.001894846 -0.006727503 -0.005637022 12 6 0.015279594 -0.021739113 -0.047054764 13 1 -0.002502915 0.001873046 0.003764180 14 6 -0.028915385 0.001947644 0.048186230 15 1 0.003354911 0.000144976 -0.004794133 16 1 0.004870954 -0.001043677 -0.001622853 ------------------------------------------------------------------- Cartesian Forces: Max 0.049504888 RMS 0.017429261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045088593 RMS 0.012987132 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=-4.06942546D-02 EMin= 2.36824118D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.31949723 RMS(Int)= 0.01321779 Iteration 2 RMS(Cart)= 0.02558990 RMS(Int)= 0.00128328 Iteration 3 RMS(Cart)= 0.00026237 RMS(Int)= 0.00127387 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R2 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R3 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R4 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R5 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R6 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R7 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R8 2.91018 0.02658 0.00000 0.07153 0.07153 2.98171 R9 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R10 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R11 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R12 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R13 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R14 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R15 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 A1 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A2 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A3 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A4 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A5 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A6 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A7 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A8 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A9 1.91063 0.03897 0.00000 0.14103 0.13992 2.05055 A10 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A11 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A12 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A13 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A14 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A15 1.91063 0.03897 0.00000 0.14104 0.13992 2.05055 A16 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A17 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A18 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A19 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A20 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A21 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A22 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A23 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A24 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 D1 -3.14159 -0.00172 0.00000 -0.02577 -0.02594 3.11566 D2 0.00000 0.00017 0.00000 0.00569 0.00585 0.00585 D3 0.00000 -0.00175 0.00000 -0.02613 -0.02630 -0.02630 D4 3.14159 0.00015 0.00000 0.00533 0.00549 -3.13610 D5 0.52360 0.00259 0.00000 -0.02442 -0.02413 0.49947 D6 2.61799 -0.00656 0.00000 -0.08720 -0.08628 2.53172 D7 -1.57080 -0.00733 0.00000 -0.10801 -0.10889 -1.67969 D8 -2.61799 0.00449 0.00000 0.00704 0.00711 -2.61089 D9 -0.52360 -0.00467 0.00000 -0.05574 -0.05504 -0.57864 D10 1.57080 -0.00544 0.00000 -0.07655 -0.07765 1.49315 D11 3.14159 0.00751 0.00000 0.09099 0.09155 -3.05004 D12 -1.04720 -0.00010 0.00000 0.03177 0.03244 -1.01476 D13 1.04720 0.00818 0.00000 0.11011 0.11258 1.15978 D14 1.04720 -0.00076 0.00000 0.01265 0.01141 1.05861 D15 3.14159 -0.00837 0.00000 -0.04657 -0.04770 3.09389 D16 -1.04720 -0.00010 0.00000 0.03177 0.03244 -1.01476 D17 -1.04720 0.00684 0.00000 0.07186 0.07053 -0.97667 D18 1.04720 -0.00076 0.00000 0.01265 0.01141 1.05861 D19 3.14159 0.00751 0.00000 0.09099 0.09155 -3.05004 D20 1.57080 -0.00544 0.00000 -0.07655 -0.07765 1.49315 D21 -1.57080 -0.00733 0.00000 -0.10801 -0.10889 -1.67969 D22 -0.52360 -0.00467 0.00000 -0.05574 -0.05504 -0.57864 D23 2.61799 -0.00656 0.00000 -0.08720 -0.08628 2.53172 D24 -2.61799 0.00449 0.00000 0.00704 0.00711 -2.61089 D25 0.52360 0.00259 0.00000 -0.02442 -0.02413 0.49947 D26 -3.14159 0.00015 0.00000 0.00533 0.00549 -3.13610 D27 0.00000 0.00017 0.00000 0.00569 0.00585 0.00585 D28 0.00000 -0.00175 0.00000 -0.02613 -0.02630 -0.02630 D29 3.14159 -0.00172 0.00000 -0.02577 -0.02594 3.11566 Item Value Threshold Converged? Maximum Force 0.045089 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 0.972465 0.001800 NO RMS Displacement 0.317411 0.001200 NO Predicted change in Energy=-2.395673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308947 4.417880 -0.221082 2 1 0 -0.797061 4.687747 0.678932 3 1 0 -0.992147 4.870522 -1.140753 4 6 0 -2.303108 3.551115 -0.200348 5 1 0 -2.811418 3.320149 -1.116998 6 6 0 -2.813311 2.872439 1.068714 7 1 0 -2.634246 3.526347 1.909294 8 1 0 -3.882780 2.762058 0.946437 9 6 0 -2.257375 1.433118 1.398729 10 1 0 -2.801799 1.091713 2.269329 11 1 0 -2.479180 0.767246 0.577966 12 6 0 -0.774904 1.312262 1.743838 13 1 0 -0.495358 1.479189 2.766560 14 6 0 0.158341 0.985046 0.870882 15 1 0 1.186781 0.908984 1.166798 16 1 0 -0.090482 0.788820 -0.151108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069991 0.000000 3 H 1.072866 1.839217 0.000000 4 C 1.319116 2.081645 2.084182 0.000000 5 H 2.065211 3.025446 2.390390 1.073299 0.000000 6 C 2.512981 2.740901 3.491521 1.526901 2.231096 7 H 2.662659 2.497577 3.715654 2.135616 3.038479 8 H 3.275586 3.647122 4.142190 2.105490 2.391035 9 C 3.525919 3.639125 4.457074 2.654250 3.193232 10 H 4.415217 4.413592 5.402119 3.520888 4.053792 11 H 3.915999 4.267323 4.690644 2.895980 3.082305 12 C 3.713620 3.539550 4.585769 3.335825 4.045167 13 H 4.268939 3.839799 5.197599 4.045168 4.882140 14 C 3.889687 3.828789 4.524071 3.713620 4.268939 15 H 4.524072 4.295660 5.076053 4.585769 5.197599 16 H 3.828790 4.048438 4.295660 3.539550 3.839799 6 7 8 9 10 6 C 0.000000 7 H 1.079923 0.000000 8 H 1.082081 1.752161 0.000000 9 C 1.577852 2.187308 2.147694 0.000000 10 H 2.147694 2.466808 2.389271 1.082081 0.000000 11 H 2.187307 3.067428 2.466808 1.079923 1.752161 12 C 2.654250 2.895980 3.520888 1.526901 2.105490 13 H 3.193232 3.082305 4.053792 2.231096 2.391035 14 C 3.525919 3.915999 4.415217 2.512981 3.275586 15 H 4.457074 4.690644 5.402119 3.491521 4.142190 16 H 3.639125 4.267323 4.413592 2.740901 3.647122 11 12 13 14 15 11 H 0.000000 12 C 2.135616 0.000000 13 H 3.038479 1.073299 0.000000 14 C 2.662659 1.319116 2.065211 0.000000 15 H 3.715653 2.084182 2.390390 1.072866 0.000000 16 H 2.497577 2.081645 3.025446 1.069991 1.839217 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 -1.924138 -1.115740 -0.283038 2 1 0 -1.567557 -1.265325 -1.280713 3 1 0 -2.533061 -1.880683 0.158681 4 6 0 -1.622572 -0.019759 0.386255 5 1 0 -2.016088 0.110322 1.376303 6 6 0 -0.768607 1.113334 -0.177899 7 1 0 -0.887277 1.137637 -1.251007 8 1 0 -1.172472 2.031041 0.229047 9 6 0 0.768607 1.113334 0.177899 10 1 0 1.172472 2.031041 -0.229047 11 1 0 0.887277 1.137637 1.251007 12 6 0 1.622572 -0.019759 -0.386255 13 1 0 2.016088 0.110322 -1.376303 14 6 0 1.924138 -1.115740 0.283038 15 1 0 2.533061 -1.880683 -0.158681 16 1 0 1.567558 -1.265325 1.280713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762609 2.3687347 1.8205522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8816488321 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 0.000000 -0.015859 0.000000 Ang= -1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722985. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685223819 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0021 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 -0.006913357 -0.005686496 -0.001905205 2 1 0.003741898 0.002109212 0.000609445 3 1 0.001877735 0.002091764 0.001376329 4 6 0.007866618 -0.004202954 0.008313231 5 1 -0.000870412 -0.004148178 -0.000716620 6 6 0.004400968 -0.001291039 -0.006798867 7 1 0.000560400 0.000128273 0.003206686 8 1 -0.003325942 -0.000133597 0.005019179 9 6 0.006720498 0.004404320 0.001642122 10 1 -0.005473802 -0.002329760 -0.000938959 11 1 -0.001937517 -0.000513779 -0.002568150 12 6 -0.003482014 0.005430417 -0.010346271 13 1 -0.001757406 0.003412558 0.001935074 14 6 -0.004872742 0.002387014 0.007370140 15 1 0.000944572 -0.001301658 -0.002684970 16 1 0.002520502 -0.000356098 -0.003513164 ------------------------------------------------------------------- Cartesian Forces: Max 0.010346271 RMS 0.004050002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019072419 RMS 0.004901525 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= -1.05D-02 DEPred=-2.40D-02 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.01237 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03485 Eigenvalues --- 0.03867 0.05274 0.05455 0.09925 0.09947 Eigenvalues --- 0.13242 0.13254 0.15428 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.21119 0.22001 Eigenvalues --- 0.22116 0.26884 0.27886 0.28519 0.36472 Eigenvalues --- 0.36782 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38989 Eigenvalues --- 0.52875 0.53930 RFO step: Lambda=-3.85626714D-03 EMin= 2.36804784D-03 Quartic linear search produced a step of -0.26125. Iteration 1 RMS(Cart)= 0.14058941 RMS(Int)= 0.00252161 Iteration 2 RMS(Cart)= 0.00524310 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00024641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R2 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R3 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R4 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R5 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R6 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R7 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R8 2.98171 -0.01465 -0.01869 -0.00616 -0.02485 2.95686 R9 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R10 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R11 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R12 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R13 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R14 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R15 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 A1 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A2 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A3 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A4 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A5 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A6 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A7 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A8 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A9 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A10 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A11 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A12 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A13 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A14 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A15 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A16 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A17 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A18 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A19 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A20 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A21 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A22 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A23 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A24 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 D1 3.11566 0.00109 0.00678 0.04084 0.04792 -3.11960 D2 0.00585 0.00024 -0.00153 -0.01011 -0.01195 -0.00609 D3 -0.02630 0.00090 0.00687 0.03630 0.04348 0.01719 D4 -3.13610 0.00005 -0.00144 -0.01464 -0.01639 3.13070 D5 0.49947 -0.00244 0.00630 0.04970 0.05561 0.55507 D6 2.53172 0.00154 0.02254 0.05899 0.08144 2.61316 D7 -1.67969 0.00081 0.02845 0.06854 0.09682 -1.58287 D8 -2.61089 -0.00337 -0.00186 -0.00099 -0.00281 -2.61369 D9 -0.57864 0.00062 0.01438 0.00830 0.02303 -0.55561 D10 1.49315 -0.00011 0.02029 0.01786 0.03841 1.53155 D11 -3.05004 -0.00054 -0.02392 -0.04958 -0.07343 -3.12347 D12 -1.01476 -0.00039 -0.00847 -0.06428 -0.07296 -1.08771 D13 1.15978 -0.00241 -0.02941 -0.07686 -0.10655 1.05323 D14 1.05861 0.00148 -0.00298 -0.03700 -0.03984 1.01877 D15 3.09389 0.00163 0.01246 -0.05169 -0.03936 3.05452 D16 -1.01476 -0.00039 -0.00847 -0.06428 -0.07296 -1.08771 D17 -0.97667 0.00133 -0.01842 -0.02230 -0.04032 -1.01699 D18 1.05861 0.00148 -0.00298 -0.03700 -0.03984 1.01877 D19 -3.05004 -0.00054 -0.02392 -0.04958 -0.07343 -3.12347 D20 1.49315 -0.00011 0.02029 0.01786 0.03841 1.53155 D21 -1.67969 0.00081 0.02845 0.06854 0.09682 -1.58287 D22 -0.57864 0.00062 0.01438 0.00830 0.02303 -0.55561 D23 2.53172 0.00154 0.02254 0.05899 0.08144 2.61316 D24 -2.61089 -0.00337 -0.00186 -0.00099 -0.00281 -2.61369 D25 0.49947 -0.00244 0.00630 0.04970 0.05560 0.55507 D26 -3.13610 0.00005 -0.00143 -0.01464 -0.01639 3.13070 D27 0.00585 0.00024 -0.00153 -0.01011 -0.01195 -0.00609 D28 -0.02630 0.00090 0.00687 0.03630 0.04348 0.01719 D29 3.11566 0.00109 0.00678 0.04084 0.04793 -3.11960 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.439515 0.001800 NO RMS Displacement 0.141324 0.001200 NO Predicted change in Energy=-1.379696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205671 4.260364 -0.163524 2 1 0 -0.683518 4.506454 0.740915 3 1 0 -0.820157 4.675680 -1.075481 4 6 0 -2.261903 3.484587 -0.156602 5 1 0 -2.746413 3.244237 -1.086701 6 6 0 -2.859312 2.849836 1.079542 7 1 0 -2.700588 3.506572 1.927951 8 1 0 -3.930441 2.736714 0.931557 9 6 0 -2.300055 1.430895 1.429020 10 1 0 -2.828141 1.096341 2.318521 11 1 0 -2.537364 0.752161 0.617049 12 6 0 -0.812555 1.379785 1.698444 13 1 0 -0.514427 1.567960 2.714963 14 6 0 0.105312 1.156627 0.790025 15 1 0 1.149606 1.141565 1.039016 16 1 0 -0.151367 0.984853 -0.237507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072946 0.000000 3 H 1.073673 1.829372 0.000000 4 C 1.310536 2.083518 2.083668 0.000000 5 H 2.063651 3.031321 2.399920 1.075919 0.000000 6 C 2.503863 2.755563 3.483674 1.512567 2.204746 7 H 2.679039 2.545072 3.731413 2.130326 3.026392 8 H 3.308335 3.702813 4.178715 2.127774 2.394340 9 C 3.426335 3.541997 4.357896 2.594861 3.133097 10 H 4.336359 4.326329 5.325685 3.485768 4.026869 11 H 3.832779 4.188890 4.605156 2.853168 3.026039 12 C 3.452420 3.272548 4.307859 3.157847 3.869499 13 H 4.001569 3.544039 4.911097 3.869499 4.716389 14 C 3.501588 3.441802 4.089052 3.452420 4.001569 15 H 4.089052 3.843395 4.565199 4.307859 4.911097 16 H 3.441803 3.693530 3.843396 3.272549 3.544039 6 7 8 9 10 6 C 0.000000 7 H 1.084571 0.000000 8 H 1.087204 1.760119 0.000000 9 C 1.564703 2.172048 2.147275 0.000000 10 H 2.147275 2.445001 2.414448 1.087204 0.000000 11 H 2.172048 3.054814 2.445001 1.084571 1.760119 12 C 2.594861 2.853168 3.485768 1.512567 2.127774 13 H 3.133097 3.026039 4.026869 2.204746 2.394340 14 C 3.426335 3.832779 4.336359 2.503863 3.308335 15 H 4.357896 4.605156 5.325686 3.483674 4.178715 16 H 3.541997 4.188891 4.326329 2.755563 3.702813 11 12 13 14 15 11 H 0.000000 12 C 2.130326 0.000000 13 H 3.026392 1.075919 0.000000 14 C 2.679039 1.310536 2.063651 0.000000 15 H 3.731413 2.083668 2.399920 1.073673 0.000000 16 H 2.545072 2.083518 3.031321 1.072946 1.829372 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 -1.726877 -1.148624 -0.288398 2 1 0 -1.335214 -1.299579 -1.275831 3 1 0 -2.277973 -1.961655 0.145246 4 6 0 -1.537152 -0.026092 0.360780 5 1 0 -1.928314 0.079890 1.357456 6 6 0 -0.763288 1.159449 -0.171653 7 1 0 -0.879042 1.204134 -1.249103 8 1 0 -1.180175 2.068810 0.254118 9 6 0 0.763288 1.159449 0.171653 10 1 0 1.180175 2.068810 -0.254118 11 1 0 0.879042 1.204134 1.249103 12 6 0 1.537152 -0.026092 -0.360780 13 1 0 1.928314 0.079890 -1.357456 14 6 0 1.726877 -1.148623 0.288398 15 1 0 2.277974 -1.961654 -0.145246 16 1 0 1.335214 -1.299579 1.275832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9160633 2.7419427 1.9830754 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 221.7232905365 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.005131 0.000000 Ang= 0.59 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=4723533. 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) = -231.687331270 A.U. after 12 cycles NFock= 12 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 0.003677911 0.004748275 -0.000119146 2 1 0.000722354 0.001333260 -0.000054258 3 1 0.000913629 0.000215677 0.000598232 4 6 -0.005092315 -0.010275222 -0.000877451 5 1 -0.000372386 -0.000305587 -0.000424422 6 6 0.002194001 0.002612513 0.002061945 7 1 -0.000829984 -0.000891537 0.000793716 8 1 0.001042006 0.002033225 0.002565551 9 6 0.000851186 -0.001760060 -0.003473923 10 1 -0.000390067 -0.001850723 -0.002867839 11 1 -0.001408502 0.000264905 0.000244216 12 6 -0.006601055 0.007001840 0.006299373 13 1 -0.000031426 0.000192549 0.000611659 14 6 0.004150335 -0.002556900 -0.003510617 15 1 0.000163596 0.000085885 -0.001097716 16 1 0.001010715 -0.000848100 -0.000749321 ------------------------------------------------------------------- Cartesian Forces: Max 0.010275222 RMS 0.002902074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008008173 RMS 0.002036178 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= -2.11D-03 DEPred=-1.38D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7160D-01 Trust test= 1.53D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00271 0.01255 0.01349 Eigenvalues --- 0.02681 0.02681 0.02681 0.02742 0.03756 Eigenvalues --- 0.04228 0.05331 0.05518 0.09492 0.09549 Eigenvalues --- 0.12984 0.13057 0.15248 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21044 0.22001 Eigenvalues --- 0.22062 0.24167 0.28210 0.28519 0.29852 Eigenvalues --- 0.36998 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37679 Eigenvalues --- 0.53930 0.58902 RFO step: Lambda=-3.83263510D-03 EMin= 2.36824119D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.09455749 RMS(Int)= 0.00343501 Iteration 2 RMS(Cart)= 0.00953641 RMS(Int)= 0.00011989 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00011869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R2 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R3 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R4 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R5 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R6 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R7 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R8 2.95686 -0.00230 0.00291 -0.02470 -0.02179 2.93507 R9 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R10 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R11 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R12 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R13 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R14 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R15 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 A1 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A2 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A3 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A4 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A5 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A6 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A7 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A8 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A9 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A10 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A11 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A12 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A13 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A14 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A15 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A16 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A17 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A18 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A19 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A20 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A21 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A22 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A23 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A24 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 D1 -3.11960 -0.00090 -0.00560 -0.02234 -0.02800 3.13558 D2 -0.00609 -0.00021 0.00140 0.00069 0.00214 -0.00395 D3 0.01719 -0.00060 -0.00509 -0.01465 -0.01979 -0.00260 D4 3.13070 0.00009 0.00192 0.00839 0.01036 3.14106 D5 0.55507 -0.00128 -0.00650 -0.15910 -0.16579 0.38929 D6 2.61316 -0.00091 -0.00952 -0.14791 -0.15732 2.45584 D7 -1.58287 -0.00149 -0.01132 -0.15732 -0.16845 -1.75132 D8 -2.61369 -0.00061 0.00033 -0.13669 -0.13662 -2.75032 D9 -0.55561 -0.00024 -0.00269 -0.12551 -0.12816 -0.68377 D10 1.53155 -0.00082 -0.00449 -0.13491 -0.13929 1.39226 D11 -3.12347 0.00139 0.00859 0.12280 0.13138 -2.99209 D12 -1.08771 0.00085 0.00853 0.11642 0.12493 -0.96278 D13 1.05323 0.00215 0.01246 0.12688 0.13927 1.19250 D14 1.01877 0.00010 0.00466 0.11235 0.11704 1.13581 D15 3.05452 -0.00044 0.00460 0.10597 0.11059 -3.11807 D16 -1.08771 0.00085 0.00853 0.11642 0.12493 -0.96278 D17 -1.01699 0.00063 0.00472 0.11872 0.12349 -0.89350 D18 1.01877 0.00010 0.00466 0.11235 0.11704 1.13581 D19 -3.12347 0.00139 0.00859 0.12280 0.13138 -2.99209 D20 1.53155 -0.00082 -0.00449 -0.13491 -0.13929 1.39226 D21 -1.58287 -0.00149 -0.01132 -0.15732 -0.16845 -1.75132 D22 -0.55561 -0.00024 -0.00269 -0.12551 -0.12816 -0.68377 D23 2.61316 -0.00091 -0.00952 -0.14791 -0.15732 2.45583 D24 -2.61369 -0.00061 0.00033 -0.13669 -0.13662 -2.75032 D25 0.55507 -0.00128 -0.00650 -0.15910 -0.16579 0.38929 D26 3.13070 0.00009 0.00192 0.00839 0.01036 3.14106 D27 -0.00609 -0.00021 0.00140 0.00069 0.00214 -0.00395 D28 0.01719 -0.00060 -0.00509 -0.01465 -0.01979 -0.00260 D29 -3.11960 -0.00090 -0.00560 -0.02234 -0.02800 3.13558 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.290710 0.001800 NO RMS Displacement 0.099214 0.001200 NO Predicted change in Energy=-2.870857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252619 4.320869 -0.186294 2 1 0 -0.753972 4.655086 0.704634 3 1 0 -0.889753 4.720176 -1.114114 4 6 0 -2.260509 3.467563 -0.143887 5 1 0 -2.738080 3.160796 -1.058852 6 6 0 -2.820068 2.867427 1.123431 7 1 0 -2.581479 3.485319 1.981531 8 1 0 -3.900735 2.813621 1.051163 9 6 0 -2.302469 1.423615 1.368054 10 1 0 -2.864379 1.017606 2.201943 11 1 0 -2.519905 0.811644 0.500146 12 6 0 -0.828280 1.392796 1.692374 13 1 0 -0.565962 1.639307 2.707146 14 6 0 0.122179 1.087702 0.826743 15 1 0 1.158543 1.080089 1.105774 16 1 0 -0.099507 0.831016 -0.192606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074292 0.000000 3 H 1.073297 1.824971 0.000000 4 C 1.321277 2.097583 2.095078 0.000000 5 H 2.076950 3.046223 2.418891 1.076727 0.000000 6 C 2.506945 2.764031 3.487894 1.509756 2.203440 7 H 2.676468 2.517658 3.737623 2.149590 3.061661 8 H 3.288711 3.662403 4.170059 2.132164 2.434022 9 C 3.451415 3.644225 4.361678 2.542725 3.016194 10 H 4.383263 4.463969 5.348309 3.445268 3.904100 11 H 3.793663 4.234665 4.532092 2.745172 2.827824 12 C 3.504720 3.409353 4.353345 3.118940 3.787136 13 H 4.004281 3.624958 4.919209 3.787136 4.606057 14 C 3.656458 3.675430 4.240967 3.504721 4.004281 15 H 4.240967 4.074216 4.730081 4.353345 4.919209 16 H 3.675430 3.982070 4.074216 3.409353 3.624958 6 7 8 9 10 6 C 0.000000 7 H 1.083998 0.000000 8 H 1.084416 1.748484 0.000000 9 C 1.553172 2.169061 2.141726 0.000000 10 H 2.141726 2.493637 2.371497 1.084416 0.000000 11 H 2.169061 3.057259 2.493637 1.083998 1.748484 12 C 2.542725 2.745172 3.445268 1.509756 2.132164 13 H 3.016194 2.827824 3.904100 2.203440 2.434022 14 C 3.451415 3.793663 4.383263 2.506945 3.288710 15 H 4.361678 4.532092 5.348309 3.487894 4.170059 16 H 3.644225 4.234665 4.463969 2.764031 3.662403 11 12 13 14 15 11 H 0.000000 12 C 2.149590 0.000000 13 H 3.061661 1.076727 0.000000 14 C 2.676468 1.321277 2.076950 0.000000 15 H 3.737623 2.095078 2.418891 1.073297 0.000000 16 H 2.517659 2.097583 3.046223 1.074292 1.824971 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 -1.810093 -1.132456 -0.256876 2 1 0 -1.524639 -1.289944 -1.280506 3 1 0 -2.355349 -1.928099 0.213883 4 6 0 -1.510421 -0.018880 0.388041 5 1 0 -1.819195 0.103519 1.412257 6 6 0 -0.747216 1.137569 -0.211550 7 1 0 -0.814799 1.125541 -1.293372 8 1 0 -1.178446 2.071586 0.131393 9 6 0 0.747216 1.137569 0.211550 10 1 0 1.178446 2.071586 -0.131393 11 1 0 0.814799 1.125541 1.293372 12 6 0 1.510421 -0.018880 -0.388041 13 1 0 1.819195 0.103519 -1.412257 14 6 0 1.810093 -1.132456 0.256876 15 1 0 2.355349 -1.928099 -0.213883 16 1 0 1.524639 -1.289944 1.280506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0031837 2.6520921 1.9635410 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 221.3314924882 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000000 -0.008516 0.000000 Ang= -0.98 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=4723277. 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) = -231.689803801 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0019 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 -0.006341293 -0.003759790 -0.000505007 2 1 -0.000353613 -0.000276560 -0.000162324 3 1 0.000483063 -0.000369705 -0.000196118 4 6 0.003869521 0.006912918 0.001904029 5 1 0.000934514 -0.001100789 0.000179766 6 6 -0.000466138 0.000270416 -0.001658333 7 1 0.001463399 0.000348940 -0.000559159 8 1 -0.001269970 0.002021506 -0.000183934 9 6 0.001051418 -0.000106577 0.001386953 10 1 0.000313093 -0.002289369 0.000627615 11 1 0.001351517 0.000439054 -0.000746047 12 6 0.003741425 -0.004782351 -0.005433035 13 1 -0.000094823 0.001335846 -0.000569109 14 6 -0.004730087 0.000660548 0.005638526 15 1 0.000244507 0.000573368 -0.000141235 16 1 -0.000196533 0.000122545 0.000417413 ------------------------------------------------------------------- Cartesian Forces: Max 0.006912918 RMS 0.002372528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007556294 RMS 0.001615002 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.47D-03 DEPred=-2.87D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9491D+00 Trust test= 8.61D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00283 0.01256 0.01427 Eigenvalues --- 0.02681 0.02681 0.02691 0.02730 0.03981 Eigenvalues --- 0.04534 0.05384 0.05582 0.09076 0.09595 Eigenvalues --- 0.12102 0.12722 0.14860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16096 0.19535 0.21968 Eigenvalues --- 0.22000 0.24200 0.28075 0.28519 0.32859 Eigenvalues --- 0.37020 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37666 Eigenvalues --- 0.53930 0.68125 RFO step: Lambda=-1.60578184D-03 EMin= 2.32448182D-03 Quartic linear search produced a step of 0.22971. Iteration 1 RMS(Cart)= 0.08685455 RMS(Int)= 0.00249660 Iteration 2 RMS(Cart)= 0.00367021 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R2 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R3 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R4 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R5 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R6 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R7 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R8 2.93507 0.00451 -0.00501 0.00918 0.00417 2.93924 R9 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R10 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R11 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R12 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R13 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R14 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R15 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 A1 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A2 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A3 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A4 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A5 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A6 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A7 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A8 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A9 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A10 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A11 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A12 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A13 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A14 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A15 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A16 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A17 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A18 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A19 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A20 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A21 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A22 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A23 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A24 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 D1 3.13558 0.00025 -0.00643 0.02990 0.02347 -3.12414 D2 -0.00395 -0.00025 0.00049 -0.02236 -0.02187 -0.02582 D3 -0.00260 -0.00027 -0.00454 0.00974 0.00519 0.00260 D4 3.14106 -0.00077 0.00238 -0.04252 -0.04014 3.10092 D5 0.38929 0.00009 -0.03808 -0.08668 -0.12478 0.26450 D6 2.45584 -0.00121 -0.03614 -0.09045 -0.12658 2.32925 D7 -1.75132 -0.00008 -0.03870 -0.07163 -0.11033 -1.86165 D8 -2.75032 -0.00039 -0.03138 -0.13712 -0.16852 -2.91883 D9 -0.68377 -0.00169 -0.02944 -0.14089 -0.17032 -0.85408 D10 1.39226 -0.00056 -0.03200 -0.12208 -0.15406 1.23820 D11 -2.99209 0.00019 0.03018 0.05115 0.08132 -2.91078 D12 -0.96278 0.00075 0.02870 0.06607 0.09482 -0.86797 D13 1.19250 0.00058 0.03199 0.04634 0.07842 1.27092 D14 1.13581 0.00036 0.02689 0.07087 0.09772 1.23353 D15 -3.11807 0.00091 0.02540 0.08580 0.11122 -3.00685 D16 -0.96278 0.00075 0.02870 0.06607 0.09482 -0.86797 D17 -0.89350 -0.00019 0.02837 0.05595 0.08422 -0.80929 D18 1.13581 0.00036 0.02689 0.07087 0.09772 1.23353 D19 -2.99209 0.00019 0.03018 0.05115 0.08132 -2.91078 D20 1.39226 -0.00056 -0.03200 -0.12208 -0.15406 1.23820 D21 -1.75132 -0.00008 -0.03870 -0.07163 -0.11033 -1.86165 D22 -0.68377 -0.00169 -0.02944 -0.14089 -0.17032 -0.85408 D23 2.45583 -0.00121 -0.03614 -0.09045 -0.12658 2.32925 D24 -2.75032 -0.00039 -0.03138 -0.13712 -0.16852 -2.91883 D25 0.38929 0.00009 -0.03808 -0.08668 -0.12478 0.26450 D26 3.14106 -0.00077 0.00238 -0.04252 -0.04014 3.10092 D27 -0.00395 -0.00025 0.00049 -0.02236 -0.02187 -0.02582 D28 -0.00260 -0.00027 -0.00454 0.00974 0.00520 0.00260 D29 3.13558 0.00025 -0.00643 0.02990 0.02347 -3.12414 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.301698 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-1.116541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314105 4.392033 -0.195660 2 1 0 -0.853588 4.791294 0.688828 3 1 0 -0.948222 4.763241 -1.133913 4 6 0 -2.266217 3.482713 -0.131945 5 1 0 -2.693226 3.093859 -1.040233 6 6 0 -2.790712 2.882355 1.147682 7 1 0 -2.482024 3.473436 2.001532 8 1 0 -3.875397 2.880060 1.126534 9 6 0 -2.297356 1.418336 1.327820 10 1 0 -2.875816 0.955058 2.120128 11 1 0 -2.485051 0.861126 0.417869 12 6 0 -0.833403 1.374615 1.685454 13 1 0 -0.583781 1.713812 2.675992 14 6 0 0.126106 1.000425 0.862797 15 1 0 1.159436 1.020906 1.152270 16 1 0 -0.083639 0.671364 -0.137967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074152 0.000000 3 H 1.073306 1.825412 0.000000 4 C 1.318120 2.093221 2.093037 0.000000 5 H 2.073773 3.042237 2.416744 1.076351 0.000000 6 C 2.502811 2.758087 3.483989 1.507637 2.200276 7 H 2.652453 2.472194 3.721177 2.144384 3.072624 8 H 3.254916 3.602184 4.150222 2.129887 2.477523 9 C 3.482908 3.724194 4.366771 2.528544 2.927758 10 H 4.428839 4.566698 5.367184 3.439837 3.820431 11 H 3.770257 4.263955 4.471731 2.687546 2.674789 12 C 3.588102 3.559124 4.409626 3.130491 3.720768 13 H 3.994074 3.673215 4.893589 3.720768 4.490503 14 C 3.833738 3.919280 4.393156 3.588102 3.994074 15 H 4.393156 4.299171 4.865586 4.409626 4.893589 16 H 3.919280 4.272029 4.299171 3.559125 3.673216 6 7 8 9 10 6 C 0.000000 7 H 1.083385 0.000000 8 H 1.084893 1.749058 0.000000 9 C 1.555378 2.170582 2.160409 0.000000 10 H 2.160409 2.551737 2.385796 1.084893 0.000000 11 H 2.170582 3.054858 2.551737 1.083385 1.749058 12 C 2.528544 2.687546 3.439837 1.507637 2.129887 13 H 2.927758 2.674789 3.820431 2.200276 2.477523 14 C 3.482908 3.770257 4.428839 2.502811 3.254915 15 H 4.366771 4.471731 5.367184 3.483989 4.150222 16 H 3.724194 4.263955 4.566698 2.758087 3.602184 11 12 13 14 15 11 H 0.000000 12 C 2.144384 0.000000 13 H 3.072624 1.076351 0.000000 14 C 2.652453 1.318120 2.073773 0.000000 15 H 3.721177 2.093037 2.416744 1.073306 0.000000 16 H 2.472194 2.093221 3.042237 1.074152 1.825412 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 -1.902896 -1.103919 -0.231025 2 1 0 -1.711297 -1.246516 -1.278288 3 1 0 -2.417406 -1.899553 0.273189 4 6 0 -1.512215 -0.016915 0.403979 5 1 0 -1.707799 0.083952 1.457593 6 6 0 -0.742769 1.113776 -0.230422 7 1 0 -0.784067 1.044975 -1.310831 8 1 0 -1.191657 2.059489 0.054393 9 6 0 0.742769 1.113776 0.230422 10 1 0 1.191657 2.059489 -0.054393 11 1 0 0.784067 1.044975 1.310831 12 6 0 1.512215 -0.016915 -0.403979 13 1 0 1.707798 0.083952 -1.457593 14 6 0 1.902896 -1.103919 0.231025 15 1 0 2.417406 -1.899553 -0.273189 16 1 0 1.711297 -1.246515 1.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1641255 2.5223734 1.9224245 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 220.8077862417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 -0.008040 0.000000 Ang= -0.92 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=4723134. 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) = -231.690859064 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002624244 -0.002259800 -0.000593382 2 1 -0.000138393 0.000196103 -0.000075390 3 1 -0.000256665 0.000546636 -0.000018491 4 6 0.004602477 0.002893274 0.001380202 5 1 -0.000538948 -0.000222957 0.000103634 6 6 -0.001486402 -0.000345623 -0.001533539 7 1 0.000685744 0.000657765 0.000074902 8 1 -0.000937894 0.000119310 0.000121371 9 6 0.000137838 -0.000031878 0.002158831 10 1 -0.000547804 -0.000535209 0.000567513 11 1 0.000605694 -0.000296246 -0.000673710 12 6 0.002777442 -0.000827380 -0.004802087 13 1 -0.000465280 -0.000058154 0.000361999 14 6 -0.001986555 0.000969021 0.002731314 15 1 0.000109657 -0.000587768 0.000086649 16 1 0.000063333 -0.000217094 0.000110184 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802087 RMS 0.001458898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194261 RMS 0.000906663 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 Update second derivatives using D2CorX and points 4 5 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7306D+00 Trust test= 9.45D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00341 0.01260 0.01698 Eigenvalues --- 0.02681 0.02682 0.02724 0.02974 0.04085 Eigenvalues --- 0.04566 0.05370 0.05602 0.08956 0.09373 Eigenvalues --- 0.12235 0.12619 0.15003 0.15991 0.16000 Eigenvalues --- 0.16000 0.16008 0.16141 0.19478 0.21947 Eigenvalues --- 0.22002 0.24300 0.28041 0.28519 0.31378 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37270 0.37631 Eigenvalues --- 0.53930 0.60563 RFO step: Lambda=-6.54043781D-04 EMin= 1.91247486D-03 Quartic linear search produced a step of 0.20964. Iteration 1 RMS(Cart)= 0.10981850 RMS(Int)= 0.00384604 Iteration 2 RMS(Cart)= 0.00577553 RMS(Int)= 0.00008325 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00008259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R2 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R3 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R4 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R5 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R6 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R7 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R8 2.93924 0.00177 0.00087 0.00453 0.00541 2.94465 R9 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R10 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R11 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R12 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R13 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R14 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R15 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 A1 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A2 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A3 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A4 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A5 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A6 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A7 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A8 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A9 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A10 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A11 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A12 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A13 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A14 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A15 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A16 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A17 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A18 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A19 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A20 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A21 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A22 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A23 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A24 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 D1 -3.12414 -0.00054 0.00492 -0.03062 -0.02573 3.13332 D2 -0.02582 0.00013 -0.00458 0.01733 0.01278 -0.01304 D3 0.00260 0.00016 0.00109 -0.00330 -0.00225 0.00034 D4 3.10092 0.00083 -0.00841 0.04464 0.03626 3.13717 D5 0.26450 -0.00030 -0.02616 -0.10823 -0.13434 0.13016 D6 2.32925 -0.00085 -0.02654 -0.11034 -0.13686 2.19239 D7 -1.86165 -0.00078 -0.02313 -0.10318 -0.12630 -1.98795 D8 -2.91883 0.00036 -0.03533 -0.06185 -0.09718 -3.01601 D9 -0.85408 -0.00019 -0.03570 -0.06396 -0.09970 -0.95378 D10 1.23820 -0.00012 -0.03230 -0.05680 -0.08914 1.14906 D11 -2.91078 -0.00001 0.01705 -0.02991 -0.01287 -2.92364 D12 -0.86797 -0.00010 0.01988 -0.02567 -0.00578 -0.87375 D13 1.27092 -0.00028 0.01644 -0.03722 -0.02078 1.25014 D14 1.23353 0.00016 0.02049 -0.01835 0.00213 1.23565 D15 -3.00685 0.00008 0.02332 -0.01412 0.00921 -2.99764 D16 -0.86797 -0.00010 0.01988 -0.02567 -0.00578 -0.87375 D17 -0.80929 0.00025 0.01765 -0.02259 -0.00495 -0.81424 D18 1.23353 0.00016 0.02049 -0.01835 0.00213 1.23565 D19 -2.91078 -0.00001 0.01705 -0.02991 -0.01287 -2.92364 D20 1.23820 -0.00012 -0.03230 -0.05680 -0.08914 1.14906 D21 -1.86165 -0.00078 -0.02313 -0.10318 -0.12630 -1.98795 D22 -0.85408 -0.00019 -0.03570 -0.06396 -0.09970 -0.95378 D23 2.32925 -0.00085 -0.02654 -0.11034 -0.13686 2.19239 D24 -2.91883 0.00036 -0.03533 -0.06185 -0.09718 -3.01601 D25 0.26450 -0.00030 -0.02616 -0.10823 -0.13434 0.13016 D26 3.10092 0.00083 -0.00841 0.04464 0.03626 3.13717 D27 -0.02582 0.00013 -0.00458 0.01733 0.01278 -0.01304 D28 0.00260 0.00016 0.00109 -0.00331 -0.00225 0.00034 D29 -3.12414 -0.00054 0.00492 -0.03062 -0.02573 3.13332 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.434635 0.001800 NO RMS Displacement 0.108745 0.001200 NO Predicted change in Energy=-4.059361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383672 4.498966 -0.185980 2 1 0 -1.011246 4.972015 0.703427 3 1 0 -1.030673 4.891612 -1.120530 4 6 0 -2.234339 3.498147 -0.130849 5 1 0 -2.593050 3.052381 -1.042601 6 6 0 -2.770320 2.889853 1.140450 7 1 0 -2.456120 3.479559 1.993772 8 1 0 -3.856224 2.896274 1.116716 9 6 0 -2.277783 1.422026 1.316522 10 1 0 -2.851282 0.951079 2.109680 11 1 0 -2.462684 0.868514 0.403247 12 6 0 -0.810091 1.374630 1.658767 13 1 0 -0.545305 1.794103 2.614070 14 6 0 0.127446 0.874393 0.884752 15 1 0 1.160362 0.869713 1.176688 16 1 0 -0.102013 0.441365 -0.070944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074021 0.000000 3 H 1.073389 1.825831 0.000000 4 C 1.314653 2.089081 2.090461 0.000000 5 H 2.070991 3.039032 2.414511 1.076417 0.000000 6 C 2.504286 2.760567 3.485031 1.507812 2.196258 7 H 2.634512 2.445420 3.704682 2.136246 3.069331 8 H 3.221669 3.545901 4.119513 2.132881 2.506517 9 C 3.538997 3.818694 4.419563 2.531215 2.884946 10 H 4.473414 4.640174 5.410793 3.447919 3.797240 11 H 3.832966 4.362969 4.534078 2.693022 2.622355 12 C 3.673358 3.727508 4.488018 3.120982 3.645707 13 H 3.982389 3.737216 4.876206 3.645707 4.375816 14 C 4.070315 4.256760 4.636857 3.673358 3.982389 15 H 4.636857 4.665698 5.123818 4.488018 4.876206 16 H 4.256760 4.685419 4.665698 3.727508 3.737217 6 7 8 9 10 6 C 0.000000 7 H 1.083806 0.000000 8 H 1.086183 1.752067 0.000000 9 C 1.558239 2.173457 2.169057 0.000000 10 H 2.169057 2.561796 2.404094 1.086183 0.000000 11 H 2.173457 3.057347 2.561796 1.083806 1.752067 12 C 2.531215 2.693022 3.447919 1.507812 2.132881 13 H 2.884946 2.622355 3.797240 2.196258 2.506517 14 C 3.538997 3.832966 4.473414 2.504286 3.221669 15 H 4.419562 4.534078 5.410793 3.485031 4.119513 16 H 3.818694 4.362969 4.640174 2.760567 3.545901 11 12 13 14 15 11 H 0.000000 12 C 2.136246 0.000000 13 H 3.069331 1.076417 0.000000 14 C 2.634512 1.314653 2.070991 0.000000 15 H 3.704682 2.090461 2.414511 1.073389 0.000000 16 H 2.445420 2.089081 3.039032 1.074021 1.825831 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 -2.023772 -1.061794 -0.214979 2 1 0 -1.959505 -1.143090 -1.283988 3 1 0 -2.544934 -1.849867 0.294428 4 6 0 -1.499333 -0.044969 0.432588 5 1 0 -1.589071 0.008440 1.503927 6 6 0 -0.750056 1.094379 -0.210816 7 1 0 -0.820477 1.020856 -1.289829 8 1 0 -1.198991 2.037965 0.085655 9 6 0 0.750056 1.094379 0.210816 10 1 0 1.198991 2.037965 -0.085655 11 1 0 0.820477 1.020856 1.289829 12 6 0 1.499333 -0.044969 -0.432588 13 1 0 1.589071 0.008440 -1.503927 14 6 0 2.023772 -1.061794 0.214979 15 1 0 2.544934 -1.849867 -0.294428 16 1 0 1.959505 -1.143090 1.283988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3796272 2.3618038 1.8597593 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 219.7927955684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.000000 -0.011495 0.000000 Ang= -1.32 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=4722956. 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) = -231.691279955 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000501195 0.001280315 -0.000219486 2 1 0.000731686 0.000063302 0.000019435 3 1 0.000328604 -0.000075961 0.000154528 4 6 -0.001309011 0.000294585 0.000265666 5 1 0.000289066 -0.000685967 -0.000228306 6 6 0.001042182 -0.001907439 -0.000497244 7 1 -0.000254989 0.000073000 0.000764976 8 1 0.000036164 -0.000291230 -0.000232066 9 6 0.000100238 0.002227232 -0.000032461 10 1 0.000060081 0.000318172 0.000187438 11 1 -0.000656212 -0.000328077 -0.000342475 12 6 -0.000778156 -0.000878836 0.000702093 13 1 0.000024688 0.000773790 0.000082829 14 6 0.000437766 -0.001298057 0.000248889 15 1 0.000035855 0.000177978 -0.000323515 16 1 0.000413231 0.000257194 -0.000550302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227232 RMS 0.000672687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769897 RMS 0.000543809 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= -4.21D-04 DEPred=-4.06D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2226D+00 Trust test= 1.04D+00 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00115 0.00237 0.00393 0.01261 0.01793 Eigenvalues --- 0.02681 0.02682 0.02741 0.03652 0.04094 Eigenvalues --- 0.04732 0.05353 0.05663 0.08971 0.09491 Eigenvalues --- 0.12158 0.12617 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16113 0.20126 0.21928 Eigenvalues --- 0.21952 0.22000 0.28042 0.28519 0.31791 Eigenvalues --- 0.36980 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37336 0.37610 Eigenvalues --- 0.53930 0.64374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.81483298D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21921 -0.21921 Iteration 1 RMS(Cart)= 0.15364406 RMS(Int)= 0.00892506 Iteration 2 RMS(Cart)= 0.01212146 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00005280 RMS(Int)= 0.00002263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R2 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R3 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R4 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R5 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R6 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R7 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R8 2.94465 -0.00129 0.00119 -0.00418 -0.00300 2.94165 R9 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R10 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R11 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R12 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R13 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R14 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R15 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 A1 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A2 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A3 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A4 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A5 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A6 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A7 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A8 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A9 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A10 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A11 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A12 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A13 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A14 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A15 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A16 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A17 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A18 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A19 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A20 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A21 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A22 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A23 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A24 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 D1 3.13332 0.00055 -0.00564 0.01884 0.01319 -3.13668 D2 -0.01304 0.00035 0.00280 0.01622 0.01904 0.00600 D3 0.00034 -0.00017 -0.00049 -0.00299 -0.00349 -0.00315 D4 3.13717 -0.00036 0.00795 -0.00560 0.00236 3.13953 D5 0.13016 0.00014 -0.02945 -0.12411 -0.15356 -0.02340 D6 2.19239 -0.00003 -0.03000 -0.12729 -0.15727 2.03512 D7 -1.98795 -0.00037 -0.02769 -0.13122 -0.15890 -2.14685 D8 -3.01601 -0.00005 -0.02130 -0.12662 -0.14793 3.11924 D9 -0.95378 -0.00022 -0.02185 -0.12979 -0.15165 -1.10543 D10 1.14906 -0.00055 -0.01954 -0.13373 -0.15328 0.99578 D11 -2.92364 0.00021 -0.00282 -0.07874 -0.08155 -3.00520 D12 -0.87375 -0.00026 -0.00127 -0.08159 -0.08286 -0.95660 D13 1.25014 0.00031 -0.00455 -0.07594 -0.08048 1.16966 D14 1.23565 -0.00036 0.00047 -0.08439 -0.08393 1.15172 D15 -2.99764 -0.00082 0.00202 -0.08724 -0.08523 -3.08287 D16 -0.87375 -0.00026 -0.00127 -0.08159 -0.08286 -0.95660 D17 -0.81424 0.00010 -0.00109 -0.08154 -0.08263 -0.89687 D18 1.23565 -0.00036 0.00047 -0.08439 -0.08393 1.15172 D19 -2.92364 0.00021 -0.00282 -0.07874 -0.08156 -3.00520 D20 1.14906 -0.00055 -0.01954 -0.13373 -0.15328 0.99579 D21 -1.98795 -0.00037 -0.02769 -0.13122 -0.15890 -2.14685 D22 -0.95378 -0.00022 -0.02185 -0.12979 -0.15165 -1.10543 D23 2.19239 -0.00003 -0.03000 -0.12729 -0.15727 2.03512 D24 -3.01601 -0.00005 -0.02130 -0.12662 -0.14793 3.11924 D25 0.13016 0.00014 -0.02945 -0.12411 -0.15356 -0.02340 D26 3.13717 -0.00036 0.00795 -0.00560 0.00236 3.13953 D27 -0.01304 0.00035 0.00280 0.01622 0.01904 0.00600 D28 0.00034 -0.00017 -0.00049 -0.00299 -0.00349 -0.00315 D29 3.13332 0.00055 -0.00564 0.01884 0.01318 -3.13668 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.568857 0.001800 NO RMS Displacement 0.151868 0.001200 NO Predicted change in Energy=-2.624214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474268 4.634940 -0.151276 2 1 0 -1.250835 5.187603 0.742537 3 1 0 -1.087845 5.035199 -1.069071 4 6 0 -2.175944 3.523299 -0.120203 5 1 0 -2.376987 2.992870 -1.035658 6 6 0 -2.751611 2.893327 1.124380 7 1 0 -2.479588 3.482816 1.993311 8 1 0 -3.836042 2.886427 1.056469 9 6 0 -2.254535 1.430297 1.313138 10 1 0 -2.801321 0.980562 2.137403 11 1 0 -2.473765 0.855586 0.419727 12 6 0 -0.774932 1.375668 1.604742 13 1 0 -0.457997 1.938539 2.466462 14 6 0 0.111926 0.708713 0.899252 15 1 0 1.154385 0.708448 1.154510 16 1 0 -0.167635 0.140339 0.031464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074364 0.000000 3 H 1.073256 1.825299 0.000000 4 C 1.314938 2.090467 2.090491 0.000000 5 H 2.072060 3.040896 2.415391 1.076955 0.000000 6 C 2.508410 2.768002 3.488118 1.509054 2.194542 7 H 2.633878 2.445519 3.704730 2.135598 3.070054 8 H 3.177094 3.475235 4.085062 2.132156 2.552874 9 C 3.608748 3.930692 4.475646 2.537972 2.823733 10 H 4.511496 4.695620 5.445875 3.457368 3.781237 11 H 3.950766 4.512885 4.648275 2.738049 2.587565 12 C 3.767695 3.937097 4.543057 3.090403 3.486207 13 H 3.893063 3.762569 4.741942 3.486207 4.130252 14 C 4.362898 4.684243 4.902268 3.767695 3.893062 15 H 4.902268 5.100748 5.356556 4.543057 4.741941 16 H 4.684243 5.210933 5.100748 3.937097 3.762569 6 7 8 9 10 6 C 0.000000 7 H 1.084683 0.000000 8 H 1.086577 1.753089 0.000000 9 C 1.556653 2.173964 2.165030 0.000000 10 H 2.165030 2.526965 2.423094 1.086577 0.000000 11 H 2.173964 3.062440 2.526965 1.084683 1.753089 12 C 2.537972 2.738049 3.457368 1.509054 2.132156 13 H 2.823733 2.587565 3.781237 2.194542 2.552874 14 C 3.608748 3.950766 4.511496 2.508410 3.177094 15 H 4.475646 4.648275 5.445875 3.488118 4.085062 16 H 3.930692 4.512884 4.695620 2.768002 3.475235 11 12 13 14 15 11 H 0.000000 12 C 2.135598 0.000000 13 H 3.070054 1.076955 0.000000 14 C 2.633878 1.314938 2.072060 0.000000 15 H 3.704730 2.090491 2.415391 1.073256 0.000000 16 H 2.445519 2.090467 3.040896 1.074364 1.825299 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 -2.173023 -0.997820 -0.191547 2 1 0 -2.280514 -0.965904 -1.260044 3 1 0 -2.659916 -1.810324 0.313082 4 6 0 -1.474859 -0.094533 0.460910 5 1 0 -1.384748 -0.160432 1.532064 6 6 0 -0.759297 1.074155 -0.171057 7 1 0 -0.887619 1.044135 -1.247705 8 1 0 -1.196901 2.001713 0.187813 9 6 0 0.759297 1.074155 0.171057 10 1 0 1.196901 2.001713 -0.187813 11 1 0 0.887619 1.044135 1.247705 12 6 0 1.474859 -0.094533 -0.460910 13 1 0 1.384748 -0.160432 -1.532064 14 6 0 2.173023 -0.997820 0.191547 15 1 0 2.659916 -1.810324 -0.313082 16 1 0 2.280514 -0.965904 1.260044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7028099 2.1927766 1.7852800 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 218.6505580401 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= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000000 -0.015565 0.000000 Ang= -1.78 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=4722929. 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) = -231.691596936 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.000579580 0.000186130 0.000410201 2 1 0.000127584 0.000317395 -0.000010015 3 1 -0.000146746 0.000170275 0.000040754 4 6 -0.001147630 -0.001312535 -0.000335639 5 1 0.000180468 0.000130648 -0.000133475 6 6 0.001877093 -0.001585698 -0.000092609 7 1 -0.000594297 -0.000220606 0.000507957 8 1 0.000016238 -0.000296967 -0.000039343 9 6 0.000405557 0.002224697 -0.000965804 10 1 -0.000091469 0.000275908 0.000074226 11 1 -0.000784408 -0.000165342 0.000131314 12 6 -0.000954538 0.000724048 0.001310375 13 1 0.000250859 -0.000009900 -0.000066524 14 6 0.000103115 0.000004989 -0.000726756 15 1 -0.000035689 -0.000221345 0.000043837 16 1 0.000214282 -0.000221696 -0.000148497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224697 RMS 0.000668470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002781407 RMS 0.000440404 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 6 7 DE= -3.17D-04 DEPred=-2.62D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.4000D+00 1.7672D+00 Trust test= 1.21D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00237 0.00393 0.01264 0.01802 Eigenvalues --- 0.02681 0.02682 0.02712 0.03868 0.04046 Eigenvalues --- 0.04635 0.05343 0.05538 0.09047 0.09505 Eigenvalues --- 0.12154 0.12668 0.14929 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.19423 0.21963 Eigenvalues --- 0.22000 0.22106 0.28053 0.28519 0.32893 Eigenvalues --- 0.36875 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37310 0.37623 Eigenvalues --- 0.53930 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.93006862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19040 -0.37972 0.18931 Iteration 1 RMS(Cart)= 0.04642667 RMS(Int)= 0.00083100 Iteration 2 RMS(Cart)= 0.00116409 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R2 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R3 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R4 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R5 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R6 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R7 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R8 2.94165 -0.00278 -0.00159 -0.00768 -0.00928 2.93237 R9 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R10 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R11 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R12 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R13 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R14 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R15 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 A1 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A2 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A3 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A4 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A5 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A6 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A7 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A8 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A9 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A10 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A11 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A12 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A13 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A14 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A15 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A16 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A17 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A18 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A19 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A20 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A21 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A22 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A23 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A24 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 D1 -3.13668 -0.00004 0.00738 -0.01042 -0.00302 -3.13971 D2 0.00600 -0.00006 0.00121 -0.00357 -0.00237 0.00362 D3 -0.00315 0.00019 -0.00024 0.00787 0.00764 0.00449 D4 3.13953 0.00017 -0.00642 0.01472 0.00829 -3.13536 D5 -0.02340 0.00004 -0.00380 -0.01724 -0.02104 -0.04444 D6 2.03512 0.00015 -0.00404 -0.01922 -0.02327 2.01185 D7 -2.14685 -0.00010 -0.00635 -0.02240 -0.02877 -2.17562 D8 3.11924 0.00002 -0.00977 -0.01067 -0.02042 3.09882 D9 -1.10543 0.00013 -0.01000 -0.01265 -0.02264 -1.12808 D10 0.99578 -0.00012 -0.01231 -0.01583 -0.02814 0.96764 D11 -3.00520 0.00014 -0.01309 -0.03699 -0.05008 -3.05528 D12 -0.95660 -0.00025 -0.01468 -0.04218 -0.05686 -1.01346 D13 1.16966 0.00017 -0.01139 -0.03507 -0.04645 1.12321 D14 1.15172 -0.00029 -0.01638 -0.04410 -0.06049 1.09123 D15 -3.08287 -0.00067 -0.01797 -0.04929 -0.06727 3.13305 D16 -0.95660 -0.00025 -0.01468 -0.04218 -0.05686 -1.01346 D17 -0.89687 0.00010 -0.01479 -0.03890 -0.05371 -0.95058 D18 1.15172 -0.00029 -0.01638 -0.04410 -0.06049 1.09123 D19 -3.00520 0.00014 -0.01309 -0.03699 -0.05008 -3.05528 D20 0.99579 -0.00012 -0.01231 -0.01583 -0.02814 0.96764 D21 -2.14685 -0.00010 -0.00635 -0.02240 -0.02877 -2.17562 D22 -1.10543 0.00013 -0.01000 -0.01265 -0.02264 -1.12808 D23 2.03512 0.00015 -0.00404 -0.01922 -0.02327 2.01185 D24 3.11924 0.00002 -0.00977 -0.01067 -0.02042 3.09882 D25 -0.02340 0.00004 -0.00380 -0.01724 -0.02104 -0.04444 D26 3.13953 0.00017 -0.00641 0.01472 0.00829 -3.13536 D27 0.00600 -0.00006 0.00121 -0.00357 -0.00238 0.00362 D28 -0.00315 0.00019 -0.00024 0.00787 0.00764 0.00449 D29 -3.13668 -0.00004 0.00738 -0.01042 -0.00302 -3.13971 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.142552 0.001800 NO RMS Displacement 0.046388 0.001200 NO Predicted change in Energy=-6.396300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490294 4.662816 -0.133976 2 1 0 -1.320241 5.233140 0.760725 3 1 0 -1.091723 5.072277 -1.042440 4 6 0 -2.152906 3.526731 -0.117743 5 1 0 -2.301552 2.982667 -1.035185 6 6 0 -2.749562 2.889846 1.112841 7 1 0 -2.513837 3.483096 1.990104 8 1 0 -3.831576 2.866484 1.014760 9 6 0 -2.246649 1.436559 1.320070 10 1 0 -2.777608 1.008392 2.166046 11 1 0 -2.490057 0.841158 0.446370 12 6 0 -0.762623 1.382131 1.585893 13 1 0 -0.421538 1.980065 2.414106 14 6 0 0.102832 0.673806 0.893599 15 1 0 1.149222 0.668840 1.132071 16 1 0 -0.198884 0.066625 0.059948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074559 0.000000 3 H 1.073230 1.824692 0.000000 4 C 1.315297 2.092096 2.090427 0.000000 5 H 2.072008 3.041856 2.414583 1.076941 0.000000 6 C 2.506737 2.767303 3.486642 1.508628 2.196212 7 H 2.636493 2.449224 3.707320 2.138970 3.073738 8 H 3.166702 3.460115 4.074848 2.129888 2.560615 9 C 3.618709 3.947800 4.487065 2.538683 2.817923 10 H 4.505784 4.684798 5.445342 3.456584 3.791078 11 H 3.992668 4.555962 4.698325 2.764814 2.610862 12 C 3.774964 3.977702 4.542425 3.071576 3.435123 13 H 3.851248 3.758168 4.686004 3.435123 4.054291 14 C 4.416579 4.778109 4.951945 3.774964 3.851248 15 H 4.951945 5.202785 5.398202 4.542425 4.686004 16 H 4.778109 5.333049 5.202786 3.977702 3.758169 6 7 8 9 10 6 C 0.000000 7 H 1.084943 0.000000 8 H 1.086701 1.751554 0.000000 9 C 1.551744 2.169943 2.156362 0.000000 10 H 2.156362 2.494933 2.426688 1.086701 0.000000 11 H 2.169943 3.059987 2.494933 1.084943 1.751554 12 C 2.538683 2.764814 3.456584 1.508628 2.129888 13 H 2.817923 2.610862 3.791078 2.196212 2.560615 14 C 3.618709 3.992668 4.505784 2.506737 3.166702 15 H 4.487065 4.698325 5.445342 3.486642 4.074848 16 H 3.947800 4.555962 4.684798 2.767303 3.460115 11 12 13 14 15 11 H 0.000000 12 C 2.138970 0.000000 13 H 3.073738 1.076941 0.000000 14 C 2.636493 1.315297 2.072008 0.000000 15 H 3.707320 2.090427 2.414583 1.073230 0.000000 16 H 2.449224 2.092096 3.041856 1.074559 1.824692 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 -2.200195 -0.981044 -0.188897 2 1 0 -2.355646 -0.906176 -1.249513 3 1 0 -2.681706 -1.802691 0.305944 4 6 0 -1.462804 -0.112140 0.467812 5 1 0 -1.328920 -0.221566 1.530781 6 6 0 -0.760940 1.070998 -0.151486 7 1 0 -0.916343 1.075367 -1.225233 8 1 0 -1.188414 1.988182 0.244694 9 6 0 0.760940 1.070998 0.151486 10 1 0 1.188414 1.988182 -0.244694 11 1 0 0.916343 1.075367 1.225233 12 6 0 1.462804 -0.112140 -0.467812 13 1 0 1.328920 -0.221566 -1.530781 14 6 0 2.200195 -0.981044 0.188897 15 1 0 2.681706 -1.802691 -0.305944 16 1 0 2.355646 -0.906176 1.249513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7837245 2.1682921 1.7747519 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 218.5854465534 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 -0.004012 0.000000 Ang= 0.46 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=4722959. 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) = -231.691660367 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 -0.000168517 0.000538582 -0.000000432 2 1 0.000190400 -0.000048620 0.000026188 3 1 0.000164674 0.000001415 0.000026157 4 6 -0.000114144 -0.000722263 0.000097825 5 1 0.000008738 0.000036493 0.000060352 6 6 0.000410068 -0.000450691 -0.000039115 7 1 -0.000080558 0.000132975 -0.000096125 8 1 -0.000193598 0.000027605 0.000100769 9 6 0.000056990 0.000581429 -0.000177440 10 1 -0.000166081 -0.000128292 0.000066003 11 1 0.000082472 -0.000132439 0.000095239 12 6 -0.000445155 0.000565719 0.000161490 13 1 -0.000022703 -0.000040409 -0.000053872 14 6 0.000141379 -0.000546186 0.000013019 15 1 0.000071829 0.000064789 -0.000135817 16 1 0.000064204 0.000119894 -0.000144243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722263 RMS 0.000240616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547567 RMS 0.000161359 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 7 8 DE= -6.34D-05 DEPred=-6.40D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.9721D+00 5.6981D-01 Trust test= 9.92D-01 RLast= 1.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00121 0.00237 0.00330 0.01262 0.01832 Eigenvalues --- 0.02681 0.02681 0.02701 0.04002 0.04152 Eigenvalues --- 0.04706 0.05343 0.05488 0.09096 0.09822 Eigenvalues --- 0.12160 0.12709 0.14965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16147 0.19752 0.21965 Eigenvalues --- 0.22000 0.22274 0.27610 0.28519 0.29811 Eigenvalues --- 0.36873 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37722 Eigenvalues --- 0.53930 0.62610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.00507676D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89022 0.08264 -0.07997 0.10711 Iteration 1 RMS(Cart)= 0.01814557 RMS(Int)= 0.00010580 Iteration 2 RMS(Cart)= 0.00015643 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R2 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R3 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R4 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R5 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R6 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R7 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R8 2.93237 -0.00055 0.00052 -0.00161 -0.00109 2.93128 R9 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R10 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R11 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R12 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R13 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R14 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R15 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 A1 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A2 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A3 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A4 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A5 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A6 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A7 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A8 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A9 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A10 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A11 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A12 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A13 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A14 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A15 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A16 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A17 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A18 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A19 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A20 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A21 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A22 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A23 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A24 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 D1 -3.13971 0.00017 0.00273 0.00084 0.00357 -3.13614 D2 0.00362 0.00015 -0.00162 0.00512 0.00349 0.00711 D3 0.00449 -0.00011 -0.00050 -0.00358 -0.00408 0.00041 D4 -3.13536 -0.00013 -0.00486 0.00070 -0.00416 -3.13952 D5 -0.04444 0.00006 0.02087 -0.00140 0.01947 -0.02497 D6 2.01185 0.00001 0.02148 -0.00297 0.01851 2.03035 D7 -2.17562 0.00005 0.02100 -0.00147 0.01952 -2.15610 D8 3.09882 0.00004 0.01666 0.00272 0.01939 3.11821 D9 -1.12808 -0.00001 0.01728 0.00115 0.01843 -1.10965 D10 0.96764 0.00003 0.01680 0.00265 0.01944 0.98709 D11 -3.05528 -0.00008 0.00909 -0.00574 0.00335 -3.05193 D12 -1.01346 -0.00004 0.00911 -0.00611 0.00300 -1.01046 D13 1.12321 -0.00017 0.00951 -0.00740 0.00211 1.12532 D14 1.09123 0.00006 0.00869 -0.00445 0.00424 1.09547 D15 3.13305 0.00009 0.00871 -0.00482 0.00389 3.13694 D16 -1.01346 -0.00004 0.00911 -0.00611 0.00300 -1.01046 D17 -0.95058 0.00002 0.00867 -0.00408 0.00458 -0.94600 D18 1.09123 0.00006 0.00869 -0.00445 0.00424 1.09547 D19 -3.05528 -0.00008 0.00909 -0.00574 0.00335 -3.05193 D20 0.96764 0.00003 0.01680 0.00265 0.01944 0.98709 D21 -2.17562 0.00005 0.02100 -0.00147 0.01952 -2.15610 D22 -1.12808 -0.00001 0.01728 0.00115 0.01843 -1.10965 D23 2.01185 0.00001 0.02148 -0.00297 0.01851 2.03035 D24 3.09882 0.00004 0.01666 0.00272 0.01939 3.11821 D25 -0.04444 0.00006 0.02087 -0.00140 0.01947 -0.02497 D26 -3.13536 -0.00013 -0.00486 0.00070 -0.00416 -3.13952 D27 0.00362 0.00015 -0.00162 0.00512 0.00349 0.00711 D28 0.00449 -0.00011 -0.00050 -0.00358 -0.00408 0.00041 D29 -3.13971 0.00017 0.00273 0.00084 0.00357 -3.13614 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.065965 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-7.460032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478117 4.646924 -0.134910 2 1 0 -1.289469 5.208358 0.761683 3 1 0 -1.076991 5.053323 -1.043709 4 6 0 -2.158303 3.520801 -0.119127 5 1 0 -2.322551 2.983781 -1.037918 6 6 0 -2.754471 2.887882 1.113154 7 1 0 -2.518520 3.484442 1.988026 8 1 0 -3.836831 2.864234 1.016699 9 6 0 -2.250406 1.436097 1.323775 10 1 0 -2.782843 1.007706 2.168971 11 1 0 -2.490543 0.838365 0.450844 12 6 0 -0.767146 1.385283 1.591877 13 1 0 -0.430569 1.970544 2.430764 14 6 0 0.103275 0.693230 0.888681 15 1 0 1.149975 0.692129 1.126160 16 1 0 -0.193485 0.101532 0.042218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 H 1.073303 1.824451 0.000000 4 C 1.315695 2.092498 2.091102 0.000000 5 H 2.072327 3.042132 2.415462 1.076822 0.000000 6 C 2.506187 2.766654 3.486421 1.508151 2.196102 7 H 2.634513 2.446706 3.705511 2.138030 3.073338 8 H 3.172967 3.471168 4.080944 2.130408 2.555149 9 C 3.610207 3.933103 4.479531 2.537014 2.824557 10 H 4.500454 4.675051 5.440428 3.455588 3.794849 11 H 3.984122 4.542691 4.690168 2.762375 2.616761 12 C 3.758400 3.946891 4.527343 3.069738 3.448232 13 H 3.852667 3.742590 4.689706 3.448232 4.078970 14 C 4.379524 4.726758 4.913000 3.758400 3.852667 15 H 4.913000 5.145878 5.356092 4.527343 4.689706 16 H 4.726758 5.272427 5.145878 3.946891 3.742590 6 7 8 9 10 6 C 0.000000 7 H 1.084877 0.000000 8 H 1.086906 1.751022 0.000000 9 C 1.551168 2.169984 2.156529 0.000000 10 H 2.156529 2.497364 2.425967 1.086906 0.000000 11 H 2.169984 3.060300 2.497364 1.084877 1.751022 12 C 2.537014 2.762375 3.455588 1.508151 2.130408 13 H 2.824557 2.616761 3.794849 2.196102 2.555149 14 C 3.610207 3.984122 4.500454 2.506187 3.172967 15 H 4.479531 4.690168 5.440428 3.486421 4.080944 16 H 3.933103 4.542690 4.675051 2.766654 3.471168 11 12 13 14 15 11 H 0.000000 12 C 2.138030 0.000000 13 H 3.073338 1.076822 0.000000 14 C 2.634513 1.315695 2.072327 0.000000 15 H 3.705511 2.091102 2.415462 1.073303 0.000000 16 H 2.446706 2.092498 3.042132 1.074558 1.824451 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 -2.181265 -0.988957 -0.192714 2 1 0 -2.317315 -0.927481 -1.256850 3 1 0 -2.661048 -1.812234 0.301253 4 6 0 -1.461884 -0.107236 0.467673 5 1 0 -1.344480 -0.205227 1.533582 6 6 0 -0.760475 1.075188 -0.152342 7 1 0 -0.915459 1.077568 -1.226089 8 1 0 -1.188783 1.993410 0.241087 9 6 0 0.760475 1.075188 0.152342 10 1 0 1.188783 1.993410 -0.241087 11 1 0 0.915459 1.077568 1.226089 12 6 0 1.461884 -0.107236 -0.467673 13 1 0 1.344480 -0.205227 -1.533582 14 6 0 2.181265 -0.988957 0.192714 15 1 0 2.661048 -1.812234 -0.301253 16 1 0 2.317315 -0.927482 1.256850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7287533 2.1916674 1.7861955 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 218.7579220107 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\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001251 0.000000 Ang= 0.14 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=4722959. 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) = -231.691665944 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000120305 -0.000144722 -0.000007393 2 1 -0.000058799 0.000035474 0.000009565 3 1 -0.000042140 0.000023709 0.000003735 4 6 -0.000042540 0.000158722 -0.000024175 5 1 0.000035051 -0.000030342 -0.000000568 6 6 0.000024696 -0.000159897 0.000031680 7 1 0.000027496 0.000034952 0.000015994 8 1 -0.000030408 0.000010620 0.000000606 9 6 -0.000078436 0.000144859 -0.000006768 10 1 -0.000012448 -0.000022617 0.000019267 11 1 0.000018685 -0.000022025 -0.000037407 12 6 0.000062796 -0.000153067 0.000014794 13 1 0.000006424 0.000041957 -0.000018666 14 6 0.000008384 0.000180750 -0.000052279 15 1 -0.000015438 -0.000039826 0.000022962 16 1 -0.000023627 -0.000058549 0.000028654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180750 RMS 0.000065455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081839 RMS 0.000028320 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 7 8 9 DE= -5.58D-06 DEPred=-7.46D-06 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.9721D+00 2.0443D-01 Trust test= 7.48D-01 RLast= 6.81D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00132 0.00237 0.00346 0.01262 0.01916 Eigenvalues --- 0.02681 0.02681 0.02732 0.04005 0.04509 Eigenvalues --- 0.04669 0.05341 0.05534 0.09092 0.09667 Eigenvalues --- 0.12128 0.12705 0.14928 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.19794 0.21668 Eigenvalues --- 0.21961 0.22000 0.27600 0.28519 0.28985 Eigenvalues --- 0.36870 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37248 0.37602 Eigenvalues --- 0.53930 0.63379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34902751D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84329 0.19584 -0.02058 -0.01822 -0.00032 Iteration 1 RMS(Cart)= 0.00887321 RMS(Int)= 0.00003452 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R2 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R3 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R4 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R5 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R6 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R7 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R8 2.93128 -0.00008 -0.00025 -0.00045 -0.00070 2.93059 R9 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R10 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R11 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R12 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R13 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R14 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R15 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 A1 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A2 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A3 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A4 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A5 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A6 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A7 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A8 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A9 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A10 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A11 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A12 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A13 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A14 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A15 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A16 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A17 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A18 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A19 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A20 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A21 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A22 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A23 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A24 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 D1 -3.13614 -0.00005 -0.00044 -0.00021 -0.00065 -3.13679 D2 0.00711 -0.00007 -0.00028 -0.00139 -0.00167 0.00544 D3 0.00041 0.00005 0.00087 0.00075 0.00162 0.00204 D4 -3.13952 0.00003 0.00103 -0.00042 0.00061 -3.13892 D5 -0.02497 0.00000 -0.00677 -0.00131 -0.00807 -0.03304 D6 2.03035 -0.00001 -0.00677 -0.00166 -0.00843 2.02192 D7 -2.15610 0.00000 -0.00717 -0.00096 -0.00813 -2.16423 D8 3.11821 -0.00002 -0.00661 -0.00244 -0.00905 3.10916 D9 -1.10965 -0.00003 -0.00662 -0.00279 -0.00941 -1.11906 D10 0.98709 -0.00002 -0.00702 -0.00209 -0.00911 0.97798 D11 -3.05193 -0.00002 -0.00400 -0.00188 -0.00588 -3.05781 D12 -1.01046 -0.00001 -0.00423 -0.00160 -0.00583 -1.01629 D13 1.12532 -0.00003 -0.00365 -0.00252 -0.00617 1.11915 D14 1.09547 0.00001 -0.00459 -0.00096 -0.00554 1.08993 D15 3.13694 0.00002 -0.00482 -0.00067 -0.00549 3.13145 D16 -1.01046 -0.00001 -0.00423 -0.00160 -0.00583 -1.01629 D17 -0.94600 -0.00001 -0.00435 -0.00124 -0.00560 -0.95159 D18 1.09547 0.00001 -0.00459 -0.00096 -0.00554 1.08993 D19 -3.05193 -0.00002 -0.00400 -0.00188 -0.00588 -3.05781 D20 0.98709 -0.00002 -0.00702 -0.00209 -0.00911 0.97798 D21 -2.15610 0.00000 -0.00717 -0.00096 -0.00813 -2.16423 D22 -1.10965 -0.00003 -0.00662 -0.00279 -0.00941 -1.11906 D23 2.03035 -0.00001 -0.00677 -0.00166 -0.00843 2.02192 D24 3.11821 -0.00002 -0.00661 -0.00244 -0.00905 3.10916 D25 -0.02497 0.00000 -0.00677 -0.00131 -0.00807 -0.03304 D26 -3.13952 0.00003 0.00103 -0.00042 0.00061 -3.13892 D27 0.00711 -0.00007 -0.00028 -0.00139 -0.00167 0.00544 D28 0.00041 0.00005 0.00087 0.00075 0.00162 0.00204 D29 -3.13614 -0.00005 -0.00044 -0.00021 -0.00065 -3.13679 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.030749 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.115146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482238 4.652860 -0.132342 2 1 0 -1.304847 5.218830 0.763734 3 1 0 -1.078661 5.060143 -1.039648 4 6 0 -2.154214 3.521787 -0.117903 5 1 0 -2.307773 2.980589 -1.036102 6 6 0 -2.753668 2.887839 1.112297 7 1 0 -2.520593 3.484527 1.987927 8 1 0 -3.835814 2.863676 1.012804 9 6 0 -2.249371 1.436654 1.323780 10 1 0 -2.779736 1.009418 2.170955 11 1 0 -2.491567 0.837413 0.452379 12 6 0 -0.765363 1.385941 1.587930 13 1 0 -0.425179 1.979383 2.419596 14 6 0 0.101753 0.685714 0.888731 15 1 0 1.149103 0.684598 1.123277 16 1 0 -0.198825 0.085260 0.049773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073292 1.824426 0.000000 4 C 1.315708 2.092526 2.091164 0.000000 5 H 2.072386 3.042202 2.415631 1.076831 0.000000 6 C 2.506184 2.766604 3.486462 1.508187 2.196143 7 H 2.634146 2.446322 3.705123 2.137789 3.073109 8 H 3.170467 3.466205 4.079083 2.130584 2.558631 9 C 3.612861 3.938353 4.481743 2.536786 2.820671 10 H 4.501483 4.677041 5.441507 3.455741 3.793873 11 H 3.989772 4.549952 4.696158 2.764940 2.615829 12 C 3.761118 3.957446 4.527922 3.066042 3.436201 13 H 3.844118 3.742955 4.678086 3.436201 4.060594 14 C 4.392022 4.747977 4.924190 3.761118 3.844118 15 H 4.924190 5.168211 5.365312 4.527922 4.678086 16 H 4.747977 5.299675 5.168211 3.957446 3.742955 6 7 8 9 10 6 C 0.000000 7 H 1.084937 0.000000 8 H 1.086979 1.751036 0.000000 9 C 1.550799 2.169893 2.156363 0.000000 10 H 2.156363 2.495360 2.427939 1.086979 0.000000 11 H 2.169893 3.060386 2.495360 1.084937 1.751036 12 C 2.536786 2.764940 3.455741 1.508187 2.130584 13 H 2.820671 2.615829 3.793873 2.196143 2.558631 14 C 3.612861 3.989772 4.501483 2.506184 3.170467 15 H 4.481743 4.696158 5.441507 3.486462 4.079083 16 H 3.938353 4.549952 4.677041 2.766604 3.466205 11 12 13 14 15 11 H 0.000000 12 C 2.137789 0.000000 13 H 3.073109 1.076831 0.000000 14 C 2.634146 1.315708 2.072386 0.000000 15 H 3.705123 2.091164 2.415631 1.073292 0.000000 16 H 2.446322 2.092526 3.042202 1.074589 1.824426 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 -2.187685 -0.985493 -0.191054 2 1 0 -2.334752 -0.915445 -1.253225 3 1 0 -2.665635 -1.810533 0.301723 4 6 0 -1.459651 -0.110320 0.468587 5 1 0 -1.331731 -0.216440 1.532513 6 6 0 -0.760757 1.074398 -0.149975 7 1 0 -0.919321 1.079585 -1.223250 8 1 0 -1.188522 1.991320 0.247259 9 6 0 0.760757 1.074398 0.149975 10 1 0 1.188522 1.991320 -0.247259 11 1 0 0.919321 1.079585 1.223250 12 6 0 1.459651 -0.110320 -0.468587 13 1 0 1.331731 -0.216440 -1.532513 14 6 0 2.187685 -0.985493 0.191054 15 1 0 2.665634 -1.810533 -0.301723 16 1 0 2.334752 -0.915445 1.253225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476223 2.1856056 1.7834205 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 218.7339381393 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000855 0.000000 Ang= -0.10 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=4722959. 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) = -231.691666965 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 -0.000043776 -0.000035175 -0.000006660 2 1 0.000005868 -0.000013559 0.000009661 3 1 -0.000006142 -0.000009053 0.000000465 4 6 0.000073043 0.000061688 -0.000061838 5 1 0.000002965 0.000008928 -0.000002460 6 6 -0.000058066 -0.000011149 0.000032895 7 1 0.000011429 -0.000005674 0.000008895 8 1 0.000007746 -0.000002165 0.000000368 9 6 -0.000060138 -0.000021943 0.000021917 10 1 0.000003030 0.000005182 -0.000005365 11 1 -0.000002590 0.000008148 -0.000012994 12 6 0.000110951 -0.000010175 -0.000023481 13 1 0.000007248 -0.000006071 -0.000002274 14 6 -0.000034369 0.000013300 0.000042893 15 1 -0.000007609 0.000005203 0.000005911 16 1 -0.000009590 0.000012516 -0.000007934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110951 RMS 0.000029982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072214 RMS 0.000018435 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.02D-06 DEPred=-1.12D-06 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.9721D+00 1.0492D-01 Trust test= 9.15D-01 RLast= 3.50D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00140 0.00237 0.00346 0.01262 0.01946 Eigenvalues --- 0.02681 0.02681 0.02775 0.04004 0.04515 Eigenvalues --- 0.04596 0.05340 0.05527 0.09093 0.09791 Eigenvalues --- 0.12050 0.12705 0.15147 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16205 0.19709 0.21561 Eigenvalues --- 0.21961 0.22000 0.28070 0.28519 0.28671 Eigenvalues --- 0.36775 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37738 Eigenvalues --- 0.53930 0.64323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.13469587D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82565 0.14710 0.02693 -0.00156 0.00188 Iteration 1 RMS(Cart)= 0.00126771 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R3 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R4 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R5 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R6 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R7 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R8 2.93059 0.00000 0.00016 -0.00011 0.00005 2.93063 R9 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R10 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R11 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R12 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R13 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R14 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A2 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A3 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A4 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A5 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A6 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A7 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A8 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A9 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A10 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A11 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A12 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A13 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A14 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A15 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A16 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A17 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A18 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A19 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A20 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A21 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A22 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A23 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A24 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 D1 -3.13679 0.00001 -0.00001 0.00022 0.00022 -3.13657 D2 0.00544 0.00001 0.00016 0.00018 0.00034 0.00578 D3 0.00204 0.00000 -0.00017 0.00012 -0.00005 0.00199 D4 -3.13892 0.00000 0.00000 0.00008 0.00008 -3.13884 D5 -0.03304 -0.00001 0.00117 -0.00016 0.00101 -0.03203 D6 2.02192 0.00000 0.00127 -0.00014 0.00113 2.02305 D7 -2.16423 0.00001 0.00119 -0.00002 0.00118 -2.16305 D8 3.10916 0.00000 0.00133 -0.00020 0.00113 3.11029 D9 -1.11906 0.00001 0.00143 -0.00018 0.00125 -1.11780 D10 0.97798 0.00001 0.00136 -0.00006 0.00130 0.97927 D11 -3.05781 0.00000 0.00110 -0.00017 0.00093 -3.05688 D12 -1.01629 0.00000 0.00111 -0.00014 0.00097 -1.01533 D13 1.11915 0.00000 0.00118 -0.00030 0.00088 1.12003 D14 1.08993 0.00000 0.00103 -0.00001 0.00102 1.09095 D15 3.13145 0.00000 0.00103 0.00002 0.00105 3.13250 D16 -1.01629 0.00000 0.00111 -0.00014 0.00097 -1.01533 D17 -0.95159 0.00000 0.00102 -0.00004 0.00099 -0.95060 D18 1.08993 0.00000 0.00103 -0.00001 0.00102 1.09095 D19 -3.05781 0.00000 0.00110 -0.00017 0.00093 -3.05688 D20 0.97798 0.00001 0.00136 -0.00006 0.00130 0.97927 D21 -2.16423 0.00001 0.00119 -0.00002 0.00118 -2.16305 D22 -1.11906 0.00001 0.00143 -0.00018 0.00125 -1.11780 D23 2.02192 0.00000 0.00127 -0.00014 0.00113 2.02305 D24 3.10916 0.00000 0.00133 -0.00020 0.00113 3.11029 D25 -0.03304 -0.00001 0.00117 -0.00016 0.00101 -0.03203 D26 -3.13892 0.00000 0.00000 0.00008 0.00008 -3.13884 D27 0.00544 0.00001 0.00016 0.00018 0.00034 0.00578 D28 0.00204 0.00000 -0.00017 0.00012 -0.00005 0.00199 D29 -3.13679 0.00001 -0.00001 0.00022 0.00022 -3.13657 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004576 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.148504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481691 4.651999 -0.132739 2 1 0 -1.302703 5.217180 0.763518 3 1 0 -1.078575 5.059276 -1.040242 4 6 0 -2.154788 3.521654 -0.118210 5 1 0 -2.309799 2.981097 -1.036537 6 6 0 -2.753815 2.887817 1.112405 7 1 0 -2.520178 3.484476 1.987909 8 1 0 -3.835994 2.863758 1.013427 9 6 0 -2.249538 1.436588 1.323818 10 1 0 -2.780246 1.009143 2.170651 11 1 0 -2.491350 0.837641 0.452104 12 6 0 -0.765514 1.385871 1.588573 13 1 0 -0.425754 1.978146 2.421237 14 6 0 0.101963 0.686787 0.888776 15 1 0 1.149201 0.685516 1.123786 16 1 0 -0.198213 0.087682 0.048712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824477 0.000000 4 C 1.315656 2.092438 2.091090 0.000000 5 H 2.072324 3.042122 2.415523 1.076827 0.000000 6 C 2.506196 2.766474 3.486481 1.508309 2.196316 7 H 2.634144 2.446148 3.705119 2.137903 3.073260 8 H 3.170843 3.466787 4.079364 2.130700 2.558397 9 C 3.612480 3.937423 4.481495 2.536912 2.821420 10 H 4.501361 4.676615 5.441424 3.455835 3.794203 11 H 3.988832 4.548650 4.695234 2.764500 2.615992 12 C 3.760773 3.955782 4.527977 3.066718 3.438134 13 H 3.845424 3.742781 4.679890 3.438134 4.063464 14 C 4.390257 4.744811 4.922747 3.760773 3.845424 15 H 4.922747 5.165036 5.364306 4.527977 4.679890 16 H 4.744811 5.295526 5.165036 3.955782 3.742781 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086963 1.751079 0.000000 9 C 1.550824 2.169817 2.156386 0.000000 10 H 2.156386 2.495657 2.427627 1.086963 0.000000 11 H 2.169817 3.060272 2.495657 1.084941 1.751079 12 C 2.536912 2.764500 3.455835 1.508309 2.130700 13 H 2.821420 2.615992 3.794203 2.196316 2.558396 14 C 3.612480 3.988832 4.501361 2.506196 3.170843 15 H 4.481495 4.695234 5.441424 3.486481 4.079364 16 H 3.937423 4.548650 4.676615 2.766474 3.466787 11 12 13 14 15 11 H 0.000000 12 C 2.137903 0.000000 13 H 3.073260 1.076827 0.000000 14 C 2.634144 1.315656 2.072324 0.000000 15 H 3.705119 2.091090 2.415523 1.073284 0.000000 16 H 2.446148 2.092438 3.042122 1.074589 1.824477 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 -2.186774 -0.985958 -0.191341 2 1 0 -2.332072 -0.917047 -1.253830 3 1 0 -2.665147 -1.810672 0.301551 4 6 0 -1.460033 -0.109943 0.468503 5 1 0 -1.333683 -0.214996 1.532718 6 6 0 -0.760704 1.074542 -0.150312 7 1 0 -0.918648 1.079190 -1.223684 8 1 0 -1.188566 1.991677 0.246279 9 6 0 0.760704 1.074542 0.150312 10 1 0 1.188566 1.991677 -0.246279 11 1 0 0.918648 1.079190 1.223684 12 6 0 1.460033 -0.109943 -0.468503 13 1 0 1.333683 -0.214996 -1.532718 14 6 0 2.186774 -0.985958 0.191341 15 1 0 2.665147 -1.810672 -0.301551 16 1 0 2.332072 -0.917047 1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448229 2.1864057 1.7837915 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 218.7353183274 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\15hexadienegauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000134 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.78D-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 0.000001489 -0.000000216 0.000004002 2 1 -0.000001513 0.000002990 -0.000001059 3 1 0.000002103 0.000001082 0.000000778 4 6 -0.000000295 -0.000002775 0.000000688 5 1 -0.000005184 -0.000003153 0.000002899 6 6 0.000000588 -0.000005518 0.000003207 7 1 0.000001573 0.000006614 -0.000001604 8 1 0.000002798 0.000004183 -0.000003614 9 6 -0.000004365 0.000004463 -0.000001457 10 1 0.000005932 -0.000001739 -0.000000433 11 1 0.000004872 -0.000004810 -0.000001385 12 6 -0.000001857 0.000002168 0.000000313 13 1 -0.000006276 -0.000000054 0.000002413 14 6 -0.000002150 0.000000029 -0.000003694 15 1 0.000001059 -0.000000196 -0.000002246 16 1 0.000001227 -0.000003069 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000003018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008184 RMS 0.000003284 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -5.62D-08 DEPred=-6.15D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.06D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00237 0.00348 0.01262 0.01911 Eigenvalues --- 0.02681 0.02681 0.02883 0.04005 0.04570 Eigenvalues --- 0.04600 0.05340 0.05440 0.09093 0.10038 Eigenvalues --- 0.12188 0.12705 0.15319 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16581 0.20060 0.21091 Eigenvalues --- 0.21961 0.22000 0.28402 0.28519 0.29823 Eigenvalues --- 0.36731 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37707 Eigenvalues --- 0.53930 0.65162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73010076D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87851 0.12572 -0.00173 -0.00533 0.00283 Iteration 1 RMS(Cart)= 0.00005461 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R6 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R7 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R8 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R9 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R10 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R11 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A2 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A3 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A4 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A5 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A6 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A7 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A8 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A9 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A10 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A11 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A12 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A13 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A14 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A15 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A16 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A17 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A18 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A19 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A20 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A21 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A22 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A23 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A24 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 D1 -3.13657 0.00000 -0.00001 -0.00006 -0.00007 -3.13665 D2 0.00578 0.00000 -0.00003 -0.00002 -0.00006 0.00573 D3 0.00199 0.00000 -0.00002 -0.00003 -0.00005 0.00194 D4 -3.13884 0.00000 -0.00004 0.00001 -0.00003 -3.13887 D5 -0.03203 0.00000 -0.00005 0.00004 -0.00001 -0.03204 D6 2.02305 0.00000 -0.00006 0.00003 -0.00003 2.02303 D7 -2.16305 0.00000 -0.00005 0.00003 -0.00002 -2.16307 D8 3.11029 0.00000 -0.00007 0.00008 0.00001 3.11030 D9 -1.11780 0.00000 -0.00008 0.00007 -0.00001 -1.11782 D10 0.97927 0.00000 -0.00007 0.00007 0.00000 0.97927 D11 -3.05688 0.00000 0.00001 -0.00004 -0.00003 -3.05691 D12 -1.01533 0.00000 0.00003 0.00000 0.00003 -1.01530 D13 1.12003 0.00000 0.00000 -0.00001 0.00000 1.12003 D14 1.09095 0.00000 0.00003 -0.00003 0.00000 1.09095 D15 3.13250 0.00001 0.00005 0.00001 0.00006 3.13256 D16 -1.01533 0.00000 0.00003 0.00000 0.00003 -1.01530 D17 -0.95060 -0.00001 0.00002 -0.00008 -0.00006 -0.95066 D18 1.09095 0.00000 0.00003 -0.00003 0.00000 1.09095 D19 -3.05688 0.00000 0.00001 -0.00004 -0.00003 -3.05691 D20 0.97927 0.00000 -0.00007 0.00007 0.00000 0.97927 D21 -2.16305 0.00000 -0.00005 0.00003 -0.00002 -2.16307 D22 -1.11780 0.00000 -0.00008 0.00007 -0.00001 -1.11782 D23 2.02305 0.00000 -0.00006 0.00003 -0.00003 2.02303 D24 3.11029 0.00000 -0.00007 0.00008 0.00001 3.11030 D25 -0.03203 0.00000 -0.00005 0.00004 -0.00001 -0.03204 D26 -3.13884 0.00000 -0.00004 0.00001 -0.00003 -3.13887 D27 0.00578 0.00000 -0.00003 -0.00002 -0.00006 0.00573 D28 0.00199 0.00000 -0.00002 -0.00003 -0.00005 0.00194 D29 -3.13657 0.00000 -0.00001 -0.00006 -0.00007 -3.13665 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.477741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.862 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8375 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7037 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9762 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3202 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9843 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2937 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0445 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4607 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5481 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3872 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3872 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.5481 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0445 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4607 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2937 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9843 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3202 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9762 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7037 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8375 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3004 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7124 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3314 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1142 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.842 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8354 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9125 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9338 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2066 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0454 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.1083 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.1462 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1739 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1732 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 62.5067 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.479 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1739 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -54.4656 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.5067 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1462 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.1083 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9338 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -64.0454 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 115.9125 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 178.2066 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -1.8354 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.842 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.3314 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1142 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481691 4.651999 -0.132739 2 1 0 -1.302703 5.217180 0.763518 3 1 0 -1.078575 5.059276 -1.040242 4 6 0 -2.154788 3.521654 -0.118210 5 1 0 -2.309799 2.981097 -1.036537 6 6 0 -2.753815 2.887817 1.112405 7 1 0 -2.520178 3.484476 1.987909 8 1 0 -3.835994 2.863758 1.013427 9 6 0 -2.249538 1.436588 1.323818 10 1 0 -2.780246 1.009143 2.170651 11 1 0 -2.491350 0.837641 0.452104 12 6 0 -0.765514 1.385871 1.588573 13 1 0 -0.425754 1.978146 2.421237 14 6 0 0.101963 0.686787 0.888776 15 1 0 1.149201 0.685516 1.123786 16 1 0 -0.198213 0.087682 0.048712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824477 0.000000 4 C 1.315656 2.092438 2.091090 0.000000 5 H 2.072324 3.042122 2.415523 1.076827 0.000000 6 C 2.506196 2.766474 3.486481 1.508309 2.196316 7 H 2.634144 2.446148 3.705119 2.137903 3.073260 8 H 3.170843 3.466787 4.079364 2.130700 2.558397 9 C 3.612480 3.937423 4.481495 2.536912 2.821420 10 H 4.501361 4.676615 5.441424 3.455835 3.794203 11 H 3.988832 4.548650 4.695234 2.764500 2.615992 12 C 3.760773 3.955782 4.527977 3.066718 3.438134 13 H 3.845424 3.742781 4.679890 3.438134 4.063464 14 C 4.390257 4.744811 4.922747 3.760773 3.845424 15 H 4.922747 5.165036 5.364306 4.527977 4.679890 16 H 4.744811 5.295526 5.165036 3.955782 3.742781 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086963 1.751079 0.000000 9 C 1.550824 2.169817 2.156386 0.000000 10 H 2.156386 2.495657 2.427627 1.086963 0.000000 11 H 2.169817 3.060272 2.495657 1.084941 1.751079 12 C 2.536912 2.764500 3.455835 1.508309 2.130700 13 H 2.821420 2.615992 3.794203 2.196316 2.558396 14 C 3.612480 3.988832 4.501361 2.506196 3.170843 15 H 4.481495 4.695234 5.441424 3.486481 4.079364 16 H 3.937423 4.548650 4.676615 2.766474 3.466787 11 12 13 14 15 11 H 0.000000 12 C 2.137903 0.000000 13 H 3.073260 1.076827 0.000000 14 C 2.634144 1.315656 2.072324 0.000000 15 H 3.705119 2.091090 2.415523 1.073284 0.000000 16 H 2.446148 2.092438 3.042122 1.074589 1.824477 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 -2.186774 -0.985958 -0.191341 2 1 0 -2.332072 -0.917047 -1.253830 3 1 0 -2.665147 -1.810672 0.301551 4 6 0 -1.460033 -0.109943 0.468503 5 1 0 -1.333683 -0.214996 1.532718 6 6 0 -0.760704 1.074542 -0.150312 7 1 0 -0.918648 1.079190 -1.223684 8 1 0 -1.188566 1.991677 0.246279 9 6 0 0.760704 1.074542 0.150312 10 1 0 1.188566 1.991677 -0.246279 11 1 0 0.918648 1.079190 1.223684 12 6 0 1.460033 -0.109943 -0.468503 13 1 0 1.333683 -0.214996 -1.532718 14 6 0 2.186774 -0.985958 0.191341 15 1 0 2.665147 -1.810672 -0.301551 16 1 0 2.332072 -0.917047 1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448229 2.1864057 1.7837915 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187662 0.399978 0.396375 0.549004 -0.040210 -0.078343 2 H 0.399978 0.472000 -0.021816 -0.055068 0.002328 -0.001964 3 H 0.396375 -0.021816 0.467185 -0.051148 -0.002165 0.002631 4 C 0.549004 -0.055068 -0.051148 5.266724 0.398152 0.267087 5 H -0.040210 0.002328 -0.002165 0.398152 0.461023 -0.041258 6 C -0.078343 -0.001964 0.002631 0.267087 -0.041258 5.458624 7 H 0.001954 0.002358 0.000056 -0.050525 0.002267 0.391220 8 H 0.000533 0.000080 -0.000064 -0.048812 -0.000154 0.387700 9 C 0.000848 0.000001 -0.000071 -0.090288 -0.000404 0.248411 10 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045029 11 H 0.000080 0.000004 0.000001 -0.001258 0.001945 -0.041203 12 C 0.000696 0.000027 0.000006 0.001765 0.000186 -0.090288 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 -0.000049 0.000080 0.000696 2 H 0.002358 0.000080 0.000001 0.000000 0.000004 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050525 -0.048812 -0.090288 0.003922 -0.001258 0.001765 5 H 0.002267 -0.000154 -0.000404 -0.000024 0.001945 0.000186 6 C 0.391220 0.387700 0.248411 -0.045029 -0.041203 -0.090288 7 H 0.501010 -0.023225 -0.041203 -0.001294 0.002908 -0.001258 8 H -0.023225 0.503818 -0.045029 -0.001409 -0.001294 0.003922 9 C -0.041203 -0.045029 5.458624 0.387700 0.391220 0.267087 10 H -0.001294 -0.001409 0.387700 0.503818 -0.023225 -0.048812 11 H 0.002908 -0.001294 0.391220 -0.023225 0.501010 -0.050525 12 C -0.001258 0.003922 0.267087 -0.048812 -0.050525 5.266724 13 H 0.001945 -0.000024 -0.041258 -0.000154 0.002267 0.398152 14 C 0.000080 -0.000049 -0.078343 0.000533 0.001954 0.549004 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051148 16 H 0.000004 0.000000 -0.001964 0.000080 0.002358 -0.055068 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000404 0.000848 -0.000071 0.000001 7 H 0.001945 0.000080 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041258 -0.078343 0.002631 -0.001964 10 H -0.000154 0.000533 -0.000064 0.000080 11 H 0.002267 0.001954 0.000056 0.002358 12 C 0.398152 0.549004 -0.051148 -0.055068 13 H 0.461023 -0.040210 -0.002165 0.002328 14 C -0.040210 5.187662 0.396375 0.399978 15 H -0.002165 0.396375 0.467185 -0.021816 16 H 0.002328 0.399978 -0.021816 0.472000 Mulliken charges: 1 1 C -0.418527 2 H 0.202045 3 H 0.209005 4 C -0.190471 5 H 0.218205 6 C -0.457962 7 H 0.213699 8 H 0.224007 9 C -0.457962 10 H 0.224007 11 H 0.213699 12 C -0.190471 13 H 0.218205 14 C -0.418527 15 H 0.209005 16 H 0.202045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C 0.027734 6 C -0.020257 9 C -0.020257 12 C 0.027734 14 C -0.007477 Electronic spatial extent (au): = 735.8555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3907 ZZ= -36.3677 XY= 0.0000 XZ= 0.6187 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4403 ZZ= 2.4633 XY= 0.0000 XZ= 0.6187 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2193 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8678 YYZ= 0.0000 XYZ= 0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2270 YYYY= -250.2898 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2485 ZZZY= 0.0000 XXYY= -136.6734 XXZZ= -121.0332 YYZZ= -59.6689 XXYZ= 0.0000 YYXZ= -3.8715 ZZXY= 0.0000 N-N= 2.187353183274D+02 E-N=-9.757216380014D+02 KE= 2.312792639702D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|TC1411|21-Oct-20 13|0||# opt hf/3-21g geom=connectivity||1,5 hexadiene gauche opt||0,1| C,-1.481691211,4.6519991142,-0.1327389113|H,-1.3027031671,5.2171795755 ,0.7635178831|H,-1.0785750427,5.0592757248,-1.040241666|C,-2.154787804 ,3.5216542875,-0.1182099774|H,-2.3097992019,2.9810969912,-1.0365371522 |C,-2.7538149951,2.887817359,1.1124047319|H,-2.5201776835,3.4844760571 ,1.9879091115|H,-3.8359943357,2.8637584701,1.0134269345|C,-2.249537820 4,1.436588356,1.3238175428|H,-2.7802458047,1.0091430566,2.1706511225|H ,-2.4913499018,0.8376412516,0.4521036004|C,-0.7655136789,1.3858711465, 1.5885730947|H,-0.4257538125,1.9781460389,2.4212370179|C,0.1019630702, 0.6867872581,0.8887764474|H,1.1492008489,0.6855159634,1.1237861309|H,- 0.1982132996,0.0876818995,0.0487116693||Version=EM64W-G09RevD.01|State =1-A|HF=-231.691667|RMSD=7.771e-009|RMSF=3.018e-006|Dipole=-0.1316035, -0.0368405,0.0610213|Quadrupole=-0.0263738,-0.9305317,0.9569054,1.0496 105,-0.1291841,1.5042541|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:08:23 2013.