Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6092. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_ 1.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_3_hexadiene_gauche_1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15644 0.43165 -0.06774 C 0.38267 0.44212 -0.01649 H -1.48065 -0.09457 -0.94117 H -1.53905 -0.0555 0.80472 H 0.74523 -0.56399 0.01815 H 0.70688 0.96834 0.85694 C 0.93335 1.14326 -1.27218 C 2.26933 1.31176 -1.42491 H 0.26063 1.56097 -1.99181 H 2.64882 1.83009 -2.28061 H 2.94466 0.92647 -0.68981 C -1.67826 1.87969 -0.1176 C -2.88314 2.18473 0.42257 H -1.0895 2.64496 -0.57872 H -3.2457 3.19084 0.38793 H -3.4719 1.41947 0.88369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(2,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,2,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 177.7951 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 2.2049 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -62.2049 estimate D2E/DX2 ! ! D19 D(5,2,7,9) 122.2049 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 57.7951 estimate D2E/DX2 ! ! D21 D(6,2,7,9) -117.7951 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -177.8036 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 177.8036 estimate D2E/DX2 ! ! D26 D(1,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.156440 0.431654 -0.067742 2 6 0 0.382671 0.442121 -0.016489 3 1 0 -1.480649 -0.094565 -0.941173 4 1 0 -1.539053 -0.055504 0.804716 5 1 0 0.745232 -0.563986 0.018149 6 1 0 0.706880 0.968340 0.856942 7 6 0 0.933348 1.143265 -1.272177 8 6 0 2.269330 1.311764 -1.424913 9 1 0 0.260633 1.560972 -1.991812 10 1 0 2.648825 1.830095 -2.280609 11 1 0 2.944661 0.926472 -0.689808 12 6 0 -1.678257 1.879695 -0.117596 13 6 0 -2.883140 2.184731 0.422567 14 1 0 -1.089500 2.644960 -0.578720 15 1 0 -3.245701 3.190838 0.387930 16 1 0 -3.471897 1.419466 0.883691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 2.514809 1.540000 2.732978 3.444314 2.148263 8 C 3.788456 2.509864 4.034117 4.620005 2.814913 9 H 2.643010 2.273461 2.622348 3.697626 2.964832 10 H 4.618707 3.491155 4.748785 5.532905 3.826170 11 H 4.177420 2.692906 4.548523 4.827170 2.749574 12 C 1.540000 2.514809 2.148263 2.148263 3.444314 13 C 2.509019 3.727598 3.003658 2.640315 4.569911 14 H 2.272510 2.708485 2.790944 3.067328 3.744306 15 H 3.490808 4.569910 3.959267 3.691218 5.492083 16 H 2.691159 4.077159 3.096368 2.432624 4.739981 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.786763 1.355200 0.000000 9 H 2.943764 1.070000 2.101985 0.000000 10 H 3.789195 2.105120 1.070000 2.420597 0.000000 11 H 2.720634 2.105120 1.070000 3.049887 1.853294 12 C 2.732978 2.948875 4.197030 2.715431 4.837843 13 C 3.815302 4.303765 5.542851 4.012681 6.167298 14 H 2.845902 2.613022 3.711494 2.234886 4.187542 15 H 4.558767 4.940947 6.101874 4.540265 6.611970 16 H 4.203142 4.912254 6.188936 4.713844 6.902510 11 12 13 14 15 11 H 0.000000 12 C 4.754727 0.000000 13 C 6.064970 1.355200 0.000000 14 H 4.386342 1.070000 2.105120 0.000000 15 H 6.679030 2.105120 1.070000 2.425200 0.000000 16 H 6.625040 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731150 0.859034 0.322946 2 6 0 0.685200 0.865517 -0.281629 3 1 0 -0.665759 0.963943 1.385781 4 1 0 -1.295432 1.673097 -0.081762 5 1 0 1.170396 1.788994 -0.043564 6 1 0 0.619809 0.760608 -1.344464 7 6 0 1.497343 -0.306124 0.300847 8 6 0 2.765934 -0.528775 -0.120664 9 1 0 1.039015 -0.988171 0.986155 10 1 0 3.316934 -1.363877 0.258680 11 1 0 3.216551 0.130534 -0.832813 12 6 0 -1.429471 -0.470082 -0.019691 13 6 0 -2.776748 -0.511124 -0.160138 14 1 0 -0.850922 -1.361153 -0.146867 15 1 0 -3.261945 -1.434601 -0.398205 16 1 0 -3.355297 0.379947 -0.032962 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6998509 1.6484707 1.4874552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2000423891 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722682. 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) = -231.677699729 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17753 -11.17662 -11.16585 -11.16533 -11.16007 Alpha occ. eigenvalues -- -11.15950 -1.09609 -1.03871 -0.97286 -0.85511 Alpha occ. eigenvalues -- -0.77990 -0.74717 -0.64486 -0.62956 -0.61190 Alpha occ. eigenvalues -- -0.59491 -0.54770 -0.53485 -0.50547 -0.47073 Alpha occ. eigenvalues -- -0.46821 -0.35328 -0.35164 Alpha virt. eigenvalues -- 0.17318 0.17780 0.28905 0.29963 0.30450 Alpha virt. eigenvalues -- 0.31474 0.32414 0.35468 0.36848 0.37484 Alpha virt. eigenvalues -- 0.39338 0.40367 0.45644 0.48283 0.52316 Alpha virt. eigenvalues -- 0.55181 0.57195 0.85371 0.92679 0.93513 Alpha virt. eigenvalues -- 0.98101 0.99314 1.01531 1.02387 1.03802 Alpha virt. eigenvalues -- 1.06144 1.09787 1.10127 1.10908 1.14281 Alpha virt. eigenvalues -- 1.18354 1.19798 1.31162 1.32778 1.35775 Alpha virt. eigenvalues -- 1.36663 1.37459 1.40810 1.43101 1.44138 Alpha virt. eigenvalues -- 1.44634 1.52396 1.56501 1.64708 1.65014 Alpha virt. eigenvalues -- 1.74820 1.76465 2.01361 2.04326 2.23355 Alpha virt. eigenvalues -- 2.57007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.438038 0.251404 0.384165 0.395946 -0.039178 -0.042752 2 C 0.251404 5.451736 -0.046682 -0.039385 0.389660 0.386019 3 H 0.384165 -0.046682 0.499034 -0.021500 -0.001459 0.003318 4 H 0.395946 -0.039385 -0.021500 0.480037 -0.001611 -0.001257 5 H -0.039178 0.389660 -0.001459 -0.001611 0.482755 -0.021857 6 H -0.042752 0.386019 0.003318 -0.001257 -0.021857 0.485662 7 C -0.084190 0.265132 -0.001354 0.003809 -0.045006 -0.046579 8 C 0.003125 -0.085128 0.000028 -0.000057 -0.001586 -0.002070 9 H -0.004390 -0.032263 0.001161 0.000070 0.001377 0.001662 10 H -0.000072 0.002491 0.000000 0.000000 -0.000015 -0.000016 11 H 0.000009 -0.001028 0.000003 0.000000 0.000706 0.000789 12 C 0.271025 -0.089887 -0.048689 -0.045203 0.003952 -0.000505 13 C -0.082869 0.002679 -0.001214 -0.000396 -0.000050 0.000204 14 H -0.031145 -0.004065 0.001103 0.001497 0.000054 0.000478 15 H 0.002615 -0.000076 -0.000062 0.000067 0.000000 -0.000003 16 H -0.001388 0.000015 0.000275 0.001542 0.000000 0.000008 7 8 9 10 11 12 1 C -0.084190 0.003125 -0.004390 -0.000072 0.000009 0.271025 2 C 0.265132 -0.085128 -0.032263 0.002491 -0.001028 -0.089887 3 H -0.001354 0.000028 0.001161 0.000000 0.000003 -0.048689 4 H 0.003809 -0.000057 0.000070 0.000000 0.000000 -0.045203 5 H -0.045006 -0.001586 0.001377 -0.000015 0.000706 0.003952 6 H -0.046579 -0.002070 0.001662 -0.000016 0.000789 -0.000505 7 C 5.309089 0.541709 0.400337 -0.050711 -0.054721 -0.005693 8 C 0.541709 5.213094 -0.039259 0.394609 0.400397 -0.000003 9 H 0.400337 -0.039259 0.444176 -0.001326 0.001979 0.000061 10 H -0.050711 0.394609 -0.001326 0.463385 -0.018890 0.000001 11 H -0.054721 0.400397 0.001979 -0.018890 0.462791 -0.000004 12 C -0.005693 -0.000003 0.000061 0.000001 -0.000004 5.309602 13 C 0.000113 0.000001 0.000032 0.000000 0.000000 0.541947 14 H 0.001644 0.000200 0.000463 0.000005 0.000000 0.397186 15 H 0.000001 0.000000 0.000001 0.000000 0.000000 -0.051570 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.054528 13 14 15 16 1 C -0.082869 -0.031145 0.002615 -0.001388 2 C 0.002679 -0.004065 -0.000076 0.000015 3 H -0.001214 0.001103 -0.000062 0.000275 4 H -0.000396 0.001497 0.000067 0.001542 5 H -0.000050 0.000054 0.000000 0.000000 6 H 0.000204 0.000478 -0.000003 0.000008 7 C 0.000113 0.001644 0.000001 -0.000003 8 C 0.000001 0.000200 0.000000 0.000000 9 H 0.000032 0.000463 0.000001 0.000000 10 H 0.000000 0.000005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541947 0.397186 -0.051570 -0.054528 13 C 5.207015 -0.037522 0.394478 0.400409 14 H -0.037522 0.436053 -0.001166 0.001915 15 H 0.394478 -0.001166 0.464621 -0.018929 16 H 0.400409 0.001915 -0.018929 0.463793 Mulliken charges: 1 1 C -0.460341 2 C -0.450621 3 H 0.231875 4 H 0.226443 5 H 0.232257 6 H 0.236900 7 C -0.233578 8 C -0.425058 9 H 0.225919 10 H 0.210538 11 H 0.207970 12 C -0.227691 13 C -0.424828 14 H 0.233301 15 H 0.210023 16 H 0.206892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002024 2 C 0.018536 7 C -0.007659 8 C -0.006551 12 C 0.005610 13 C -0.007913 Electronic spatial extent (au): = 832.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0135 Y= 0.2656 Z= -0.0260 Tot= 0.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9462 YY= -37.1926 ZZ= -40.9496 XY= -0.7151 XZ= -0.6377 YZ= -0.8213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0832 YY= 1.8369 ZZ= -1.9201 XY= -0.7151 XZ= -0.6377 YZ= -0.8213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1820 YYY= -0.2919 ZZZ= 0.3544 XYY= -1.3137 XXY= -1.1373 XXZ= -5.0375 XZZ= 2.6239 YZZ= 1.4291 YYZ= 0.5340 XYZ= -4.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -874.3588 YYYY= -166.9871 ZZZZ= -74.0875 XXXY= -11.1444 XXXZ= -8.0287 YYYX= 1.7229 YYYZ= -1.2863 ZZZX= -4.3729 ZZZY= -1.4402 XXYY= -166.7918 XXZZ= -178.1405 YYZZ= -42.3823 XXYZ= -2.9924 YYXZ= 5.9187 ZZXY= -1.1017 N-N= 2.152000423891D+02 E-N=-9.684755872632D+02 KE= 2.311357930874D+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 0.011681623 0.027247917 0.001094905 2 6 -0.013102484 0.007221545 -0.026255220 3 1 -0.003011227 -0.006699950 -0.008472263 4 1 -0.006750239 -0.004528760 0.005804102 5 1 0.005453443 -0.008956164 0.001522916 6 1 0.003523690 0.003725193 0.008129704 7 6 0.060669861 0.001529130 0.013875757 8 6 -0.054566664 -0.004092949 -0.001653536 9 1 -0.003266207 -0.003780249 -0.001877560 10 1 0.005768693 -0.000289297 -0.000194132 11 1 0.005285272 0.000827302 -0.000774565 12 6 -0.053495076 -0.009236350 0.028332656 13 6 0.049064171 -0.004537734 -0.023089687 14 1 0.002466253 -0.000708888 -0.001028337 15 1 -0.005236963 0.000446193 0.002232632 16 1 -0.004484145 0.001833061 0.002352628 ------------------------------------------------------------------- Cartesian Forces: Max 0.060669861 RMS 0.018238745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043042108 RMS 0.009321041 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 0.01220 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 0.15967 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.75556245D-02 EMin= 2.36824080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10898984 RMS(Int)= 0.00303203 Iteration 2 RMS(Cart)= 0.00504745 RMS(Int)= 0.00044620 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00044617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00949 0.00000 0.03136 0.03136 2.94154 R2 2.02201 0.01112 0.00000 0.02853 0.02853 2.05054 R3 2.02201 0.00921 0.00000 0.02362 0.02362 2.04563 R4 2.91018 -0.00780 0.00000 -0.02577 -0.02577 2.88441 R5 2.02201 0.01032 0.00000 0.02647 0.02647 2.04847 R6 2.02201 0.00954 0.00000 0.02446 0.02446 2.04647 R7 2.91018 -0.00532 0.00000 -0.01758 -0.01758 2.89260 R8 2.56096 -0.04304 0.00000 -0.07730 -0.07730 2.48366 R9 2.02201 0.00184 0.00000 0.00472 0.00472 2.02673 R10 2.02201 0.00206 0.00000 0.00529 0.00529 2.02729 R11 2.02201 0.00251 0.00000 0.00643 0.00643 2.02843 R12 2.56096 -0.04286 0.00000 -0.07697 -0.07697 2.48398 R13 2.02201 0.00129 0.00000 0.00332 0.00332 2.02532 R14 2.02201 0.00212 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00217 0.00000 0.00557 0.00557 2.02757 A1 1.91063 -0.00496 0.00000 -0.01301 -0.01409 1.89654 A2 1.91063 -0.00138 0.00000 -0.00008 0.00057 1.91120 A3 1.91063 0.01517 0.00000 0.07179 0.07137 1.98200 A4 1.91063 0.00078 0.00000 -0.02285 -0.02315 1.88749 A5 1.91063 -0.00192 0.00000 0.00968 0.00889 1.91952 A6 1.91063 -0.00769 0.00000 -0.04553 -0.04573 1.86491 A7 1.91063 -0.00259 0.00000 -0.00513 -0.00468 1.90595 A8 1.91063 -0.00516 0.00000 -0.01478 -0.01567 1.89496 A9 1.91063 0.01722 0.00000 0.08070 0.08032 1.99096 A10 1.91063 0.00122 0.00000 -0.02193 -0.02244 1.88820 A11 1.91063 -0.00739 0.00000 -0.03885 -0.03918 1.87146 A12 1.91063 -0.00330 0.00000 0.00001 -0.00075 1.90988 A13 2.09557 0.01396 0.00000 0.05998 0.05884 2.15441 A14 2.09591 -0.00963 0.00000 -0.04282 -0.04396 2.05195 A15 2.08915 -0.00414 0.00000 -0.01123 -0.01238 2.07678 A16 2.09440 0.00400 0.00000 0.02252 0.02250 2.11689 A17 2.09440 0.00284 0.00000 0.01601 0.01599 2.11039 A18 2.09440 -0.00684 0.00000 -0.03853 -0.03855 2.05585 A19 2.09440 0.01409 0.00000 0.05932 0.05931 2.15370 A20 2.09440 -0.00952 0.00000 -0.04357 -0.04358 2.05082 A21 2.09440 -0.00458 0.00000 -0.01575 -0.01576 2.07864 A22 2.09440 0.00383 0.00000 0.02156 0.02156 2.11596 A23 2.09440 0.00305 0.00000 0.01718 0.01717 2.11157 A24 2.09440 -0.00688 0.00000 -0.03874 -0.03874 2.05566 D1 -1.04720 -0.00010 0.00000 -0.05119 -0.05131 -1.09850 D2 3.14159 0.00314 0.00000 -0.01214 -0.01211 3.12948 D3 1.04720 -0.00019 0.00000 -0.05251 -0.05237 0.99482 D4 1.04720 -0.00303 0.00000 -0.08720 -0.08748 0.95972 D5 -1.04720 0.00022 0.00000 -0.04814 -0.04828 -1.09548 D6 -3.14159 -0.00312 0.00000 -0.08851 -0.08854 3.05305 D7 3.14159 -0.00401 0.00000 -0.09905 -0.09904 3.04255 D8 1.04720 -0.00076 0.00000 -0.05999 -0.05985 0.98735 D9 -1.04720 -0.00410 0.00000 -0.10037 -0.10011 -1.14731 D10 -2.61799 0.00020 0.00000 0.02843 0.02920 -2.58880 D11 0.52360 -0.00003 0.00000 0.02056 0.02138 0.54498 D12 1.57080 -0.00184 0.00000 -0.00553 -0.00583 1.56497 D13 -1.57080 -0.00207 0.00000 -0.01339 -0.01365 -1.58444 D14 -0.52360 0.00309 0.00000 0.04441 0.04387 -0.47973 D15 2.61799 0.00286 0.00000 0.03654 0.03605 2.65404 D16 3.10311 0.00059 0.00000 0.01970 0.02000 3.12311 D17 0.03848 -0.00217 0.00000 -0.06899 -0.06804 -0.02956 D18 -1.08568 0.00344 0.00000 0.03904 0.03821 -1.04747 D19 2.13288 0.00068 0.00000 -0.04966 -0.04983 2.08305 D20 1.00871 -0.00161 0.00000 -0.01161 -0.01206 0.99665 D21 -2.05591 -0.00437 0.00000 -0.10031 -0.10011 -2.15602 D22 -3.10326 -0.00182 0.00000 -0.05621 -0.05669 3.12323 D23 0.03833 -0.00130 0.00000 -0.04453 -0.04501 -0.00667 D24 -0.03833 0.00069 0.00000 0.03072 0.03120 -0.00713 D25 3.10326 0.00120 0.00000 0.04241 0.04289 -3.13704 D26 3.14159 0.00012 0.00000 0.00134 0.00131 -3.14028 D27 0.00000 0.00026 0.00000 0.00460 0.00456 0.00456 D28 0.00000 0.00035 0.00000 0.00921 0.00925 0.00924 D29 3.14159 0.00050 0.00000 0.01246 0.01250 -3.12909 Item Value Threshold Converged? Maximum Force 0.043042 0.000450 NO RMS Force 0.009321 0.000300 NO Maximum Displacement 0.281309 0.001800 NO RMS Displacement 0.106067 0.001200 NO Predicted change in Energy=-9.910753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169157 0.500088 -0.101718 2 6 0 0.386778 0.508420 -0.057202 3 1 0 -1.488154 -0.025420 -0.995877 4 1 0 -1.552461 -0.034233 0.758157 5 1 0 0.746819 -0.511371 0.016724 6 1 0 0.703635 1.043814 0.829208 7 6 0 1.043379 1.132658 -1.290993 8 6 0 2.344057 1.252807 -1.436520 9 1 0 0.398503 1.477475 -2.075524 10 1 0 2.768192 1.681232 -2.323907 11 1 0 3.018053 0.914304 -0.672756 12 6 0 -1.787965 1.894979 -0.067817 13 6 0 -2.951005 2.157326 0.485658 14 1 0 -1.231870 2.694150 -0.515862 15 1 0 -3.354111 3.151594 0.488596 16 1 0 -3.527750 1.382493 0.952788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556594 0.000000 3 H 1.085098 2.163670 0.000000 4 H 1.082499 2.172540 1.755234 0.000000 5 H 2.169802 1.084006 2.501323 2.462534 0.000000 6 H 2.160929 1.082944 3.046004 2.501441 1.755162 7 C 2.590335 1.530699 2.799446 3.506998 2.121533 8 C 3.832878 2.507503 4.063726 4.653593 2.788443 9 H 2.703472 2.238935 2.642690 3.757828 2.907634 10 H 4.672895 3.490641 4.774182 5.577633 3.791044 11 H 4.246221 2.732628 4.614476 4.882298 2.768833 12 C 1.526366 2.579178 2.153860 2.111765 3.496111 13 C 2.503284 3.762231 3.016498 2.614022 4.584293 14 H 2.233687 2.758225 2.773474 3.028196 3.804500 15 H 3.486112 4.612864 3.972263 3.669890 5.518841 16 H 2.730125 4.136135 3.152692 2.438598 4.768110 6 7 8 9 10 6 H 0.000000 7 C 2.149086 0.000000 8 C 2.805029 1.314297 0.000000 9 H 2.952734 1.072498 2.060092 0.000000 10 H 3.822412 2.083945 1.072798 2.391367 0.000000 11 H 2.762100 2.080681 1.073401 3.024394 1.837636 12 C 2.781584 3.177073 4.399924 2.997639 5.088634 13 C 3.835927 4.490160 5.705313 4.270955 6.389800 14 H 2.877326 2.866329 3.963878 2.563389 4.505056 15 H 4.585200 5.155672 6.307185 4.843501 6.895994 16 H 4.246716 5.098254 6.340641 4.959351 7.103863 11 12 13 14 15 11 H 0.000000 12 C 4.942214 0.000000 13 C 6.206181 1.314467 0.000000 14 H 4.610240 1.071755 2.060739 0.000000 15 H 6.852640 2.083625 1.072880 2.392091 0.000000 16 H 6.760853 2.081137 1.072946 3.024639 1.837211 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 -0.739436 0.788483 0.334178 2 6 0 0.691811 0.792247 -0.277786 3 1 0 -0.656647 0.886492 1.411665 4 1 0 -1.294732 1.639029 -0.040017 5 1 0 1.165308 1.745288 -0.071429 6 1 0 0.608013 0.682009 -1.351840 7 6 0 1.610520 -0.299706 0.275977 8 6 0 2.849265 -0.476585 -0.126020 9 1 0 1.214824 -0.941678 1.038570 10 1 0 3.468562 -1.243114 0.298006 11 1 0 3.277902 0.150717 -0.884276 12 6 0 -1.549229 -0.457202 -0.015533 13 6 0 -2.855913 -0.454252 -0.158331 14 1 0 -1.011650 -1.373673 -0.156067 15 1 0 -3.390789 -1.351358 -0.403648 16 1 0 -3.422899 0.448379 -0.035873 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7724598 1.5317601 1.4136257 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8826493126 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= 9.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001962 -0.002513 0.000495 Ang= -0.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722472. 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) = -231.685883540 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 0.004124389 0.007118857 -0.000525845 2 6 -0.004324930 0.003321304 -0.004808108 3 1 -0.000642099 0.000060492 -0.000861313 4 1 0.001514931 -0.004695306 -0.000840116 5 1 -0.002015755 -0.001207848 0.003043426 6 1 0.001248206 -0.000276037 0.001214832 7 6 -0.004057476 -0.000582050 0.005035828 8 6 -0.001200290 -0.000463303 -0.000477434 9 1 -0.003542422 -0.000222713 -0.001023619 10 1 0.002080257 -0.000027273 0.000914619 11 1 0.003244658 0.000856488 -0.000646244 12 6 0.004186347 -0.005556400 -0.000302579 13 6 0.001448173 0.000706359 -0.000048530 14 1 0.002829606 0.000657125 -0.002977571 15 1 -0.002035894 -0.000759118 0.000866944 16 1 -0.002857700 0.001069422 0.001435711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007118857 RMS 0.002600844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008463601 RMS 0.002520066 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.18D-03 DEPred=-9.91D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0739D+00 Trust test= 8.26D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00253 0.01232 0.01274 Eigenvalues --- 0.02680 0.02681 0.02681 0.02685 0.03843 Eigenvalues --- 0.03950 0.05282 0.05293 0.09377 0.09500 Eigenvalues --- 0.12881 0.13114 0.14659 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20790 0.22000 Eigenvalues --- 0.22025 0.24463 0.28002 0.28519 0.30033 Eigenvalues --- 0.36450 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37571 Eigenvalues --- 0.53930 0.57170 RFO step: Lambda=-2.41697493D-03 EMin= 2.35821326D-03 Quartic linear search produced a step of -0.05103. Iteration 1 RMS(Cart)= 0.08002148 RMS(Int)= 0.00229561 Iteration 2 RMS(Cart)= 0.00310883 RMS(Int)= 0.00005010 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00004993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94154 -0.00846 -0.00160 -0.02330 -0.02490 2.91663 R2 2.05054 0.00087 -0.00146 0.00617 0.00471 2.05525 R3 2.04563 0.00111 -0.00121 0.00610 0.00489 2.05052 R4 2.88441 -0.00502 0.00131 -0.02003 -0.01871 2.86570 R5 2.04847 0.00067 -0.00135 0.00539 0.00404 2.05252 R6 2.04647 0.00122 -0.00125 0.00649 0.00524 2.05171 R7 2.89260 -0.00474 0.00090 -0.01796 -0.01706 2.87554 R8 2.48366 0.00414 0.00394 -0.00359 0.00036 2.48402 R9 2.02673 0.00281 -0.00024 0.00771 0.00747 2.03420 R10 2.02729 0.00006 -0.00027 0.00088 0.00061 2.02790 R11 2.02843 0.00131 -0.00033 0.00418 0.00385 2.03229 R12 2.48398 0.00420 0.00393 -0.00344 0.00049 2.48448 R13 2.02532 0.00320 -0.00017 0.00851 0.00834 2.03366 R14 2.02745 0.00006 -0.00028 0.00092 0.00064 2.02809 R15 2.02757 0.00139 -0.00028 0.00427 0.00398 2.03156 A1 1.89654 0.00260 0.00072 0.00192 0.00258 1.89912 A2 1.91120 -0.00112 -0.00003 -0.00900 -0.00896 1.90224 A3 1.98200 -0.00578 -0.00364 -0.01346 -0.01709 1.96491 A4 1.88749 -0.00142 0.00118 -0.01209 -0.01095 1.87653 A5 1.91952 0.00049 -0.00045 -0.00494 -0.00544 1.91408 A6 1.86491 0.00535 0.00233 0.03759 0.03996 1.90487 A7 1.90595 -0.00051 0.00024 -0.01028 -0.00992 1.89603 A8 1.89496 0.00253 0.00080 0.00533 0.00619 1.90116 A9 1.99096 -0.00649 -0.00410 -0.01545 -0.01948 1.97147 A10 1.88820 -0.00151 0.00114 -0.01159 -0.01053 1.87767 A11 1.87146 0.00462 0.00200 0.02684 0.02879 1.90024 A12 1.90988 0.00150 0.00004 0.00500 0.00503 1.91491 A13 2.15441 0.00240 -0.00300 0.01832 0.01536 2.16976 A14 2.05195 -0.00358 0.00224 -0.02525 -0.02297 2.02898 A15 2.07678 0.00118 0.00063 0.00677 0.00744 2.08421 A16 2.11689 0.00093 -0.00115 0.00861 0.00741 2.12431 A17 2.11039 0.00272 -0.00082 0.01805 0.01719 2.12758 A18 2.05585 -0.00364 0.00197 -0.02648 -0.02456 2.03128 A19 2.15370 0.00274 -0.00303 0.01993 0.01686 2.17056 A20 2.05082 -0.00375 0.00222 -0.02571 -0.02353 2.02729 A21 2.07864 0.00102 0.00080 0.00590 0.00666 2.08529 A22 2.11596 0.00106 -0.00110 0.00918 0.00807 2.12403 A23 2.11157 0.00258 -0.00088 0.01739 0.01651 2.12808 A24 2.05566 -0.00364 0.00198 -0.02656 -0.02458 2.03107 D1 -1.09850 -0.00099 0.00262 -0.05769 -0.05510 -1.15360 D2 3.12948 -0.00034 0.00062 -0.04105 -0.04043 3.08905 D3 0.99482 0.00027 0.00267 -0.04093 -0.03823 0.95660 D4 0.95972 -0.00184 0.00446 -0.07627 -0.07182 0.88790 D5 -1.09548 -0.00118 0.00246 -0.05962 -0.05715 -1.15263 D6 3.05305 -0.00058 0.00452 -0.05950 -0.05495 2.99810 D7 3.04255 0.00041 0.00505 -0.04357 -0.03855 3.00400 D8 0.98735 0.00106 0.00305 -0.02693 -0.02388 0.96347 D9 -1.14731 0.00167 0.00511 -0.02681 -0.02168 -1.16899 D10 -2.58880 0.00077 -0.00149 0.10941 0.10803 -2.48077 D11 0.54498 0.00108 -0.00109 0.12715 0.12605 0.67103 D12 1.56497 0.00109 0.00030 0.12002 0.12037 1.68533 D13 -1.58444 0.00140 0.00070 0.13776 0.13839 -1.44605 D14 -0.47973 -0.00049 -0.00224 0.11578 0.11356 -0.36617 D15 2.65404 -0.00019 -0.00184 0.13352 0.13158 2.78563 D16 3.12311 0.00017 -0.00102 -0.05522 -0.05622 3.06689 D17 -0.02956 0.00015 0.00347 -0.07167 -0.06813 -0.09769 D18 -1.04747 -0.00130 -0.00195 -0.05895 -0.06103 -1.10850 D19 2.08305 -0.00132 0.00254 -0.07540 -0.07294 2.01011 D20 0.99665 0.00027 0.00062 -0.05515 -0.05449 0.94216 D21 -2.15602 0.00025 0.00511 -0.07159 -0.06640 -2.22242 D22 3.12323 0.00024 0.00289 -0.00190 0.00096 3.12419 D23 -0.00667 -0.00037 0.00230 -0.01980 -0.01754 -0.02421 D24 -0.00713 0.00029 -0.00159 0.01496 0.01340 0.00627 D25 -3.13704 -0.00032 -0.00219 -0.00295 -0.00510 3.14105 D26 -3.14028 0.00042 -0.00007 0.01857 0.01859 -3.12169 D27 0.00456 0.00027 -0.00023 0.01413 0.01398 0.01854 D28 0.00924 0.00013 -0.00047 0.00069 0.00013 0.00938 D29 -3.12909 -0.00002 -0.00064 -0.00376 -0.00448 -3.13357 Item Value Threshold Converged? Maximum Force 0.008464 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.250571 0.001800 NO RMS Displacement 0.080164 0.001200 NO Predicted change in Energy=-1.433181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177800 0.477009 -0.143207 2 6 0 0.363096 0.485887 -0.055477 3 1 0 -1.473755 -0.019157 -1.064666 4 1 0 -1.575150 -0.103876 0.682688 5 1 0 0.710594 -0.537723 0.050243 6 1 0 0.661942 1.027501 0.836783 7 6 0 1.023608 1.106231 -1.277926 8 6 0 2.317619 1.300914 -1.402448 9 1 0 0.368033 1.375714 -2.088078 10 1 0 2.740837 1.728298 -2.291163 11 1 0 3.008590 1.046901 -0.618479 12 6 0 -1.771490 1.871792 -0.101121 13 6 0 -2.886548 2.185235 0.520900 14 1 0 -1.228467 2.634691 -0.631448 15 1 0 -3.277779 3.184521 0.507923 16 1 0 -3.456389 1.456379 1.068429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543417 0.000000 3 H 1.087593 2.155819 0.000000 4 H 1.085088 2.156271 1.752342 0.000000 5 H 2.152472 1.086145 2.506654 2.410982 0.000000 6 H 2.155939 1.085717 3.045030 2.511641 1.752409 7 C 2.555328 1.521672 2.747508 3.473025 2.136492 8 C 3.805583 2.509734 4.028797 4.634099 2.841378 9 H 2.641930 2.218848 2.526900 3.693547 2.889812 10 H 4.640599 3.492210 4.724477 5.552332 3.839130 11 H 4.251649 2.762309 4.628929 4.901836 2.870368 12 C 1.516463 2.545442 2.143071 2.134519 3.462574 13 C 2.505772 3.712166 3.060939 2.643099 4.536017 14 H 2.212812 2.735356 2.700140 3.057269 3.780063 15 H 3.487765 4.566838 3.998886 3.707161 5.474641 16 H 2.760289 4.097985 3.264680 2.474318 4.730422 6 7 8 9 10 6 H 0.000000 7 C 2.146857 0.000000 8 C 2.798246 1.314486 0.000000 9 H 2.960143 1.076450 2.067987 0.000000 10 H 3.820598 2.088658 1.073119 2.407438 0.000000 11 H 2.761326 2.092498 1.075440 3.039800 1.825888 12 C 2.741183 3.127863 4.328992 2.961697 5.017766 13 C 3.745920 4.437267 5.618242 4.249045 6.307452 14 H 2.883125 2.797492 3.866281 2.501121 4.396769 15 H 4.503586 5.100046 6.205319 4.827313 6.795529 16 H 4.147077 5.069354 6.282402 4.959460 7.054531 11 12 13 14 15 11 H 0.000000 12 C 4.878245 0.000000 13 C 6.111190 1.314728 0.000000 14 H 4.524809 1.076168 2.068610 0.000000 15 H 6.734734 2.088803 1.073220 2.408352 0.000000 16 H 6.693974 2.092677 1.075053 3.040006 1.825525 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 -0.731626 0.802767 0.350035 2 6 0 0.670189 0.801347 -0.295756 3 1 0 -0.621511 0.907059 1.427001 4 1 0 -1.283951 1.665870 -0.006903 5 1 0 1.120059 1.779263 -0.150818 6 1 0 0.565286 0.643788 -1.364845 7 6 0 1.592895 -0.256865 0.291004 8 6 0 2.806443 -0.507553 -0.147550 9 1 0 1.210469 -0.808298 1.132680 10 1 0 3.428021 -1.254112 0.308381 11 1 0 3.228040 0.018827 -0.985257 12 6 0 -1.518304 -0.455293 0.036853 13 6 0 -2.811513 -0.482578 -0.198467 14 1 0 -0.957748 -1.373813 0.021539 15 1 0 -3.329056 -1.401272 -0.398348 16 1 0 -3.408113 0.411740 -0.200157 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3282051 1.5727154 1.4493134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8498724421 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.015120 -0.000653 -0.001346 Ang= 1.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722612. 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) = -231.687516545 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595569 0.001592149 0.001247883 2 6 0.000572986 0.000736142 0.000173797 3 1 0.000261121 0.000415096 -0.000021918 4 1 -0.000824352 -0.000267655 -0.001273353 5 1 -0.000009995 0.000433205 0.000226933 6 1 0.000278379 -0.000832313 -0.000252106 7 6 -0.002171531 -0.001530405 0.000649113 8 6 0.001656355 0.001664961 0.000096364 9 1 0.000135226 -0.000494149 -0.000250155 10 1 0.000330391 -0.000144166 -0.000081449 11 1 0.000076064 0.000023512 -0.000335501 12 6 0.001706232 -0.002364954 -0.001271427 13 6 -0.001134499 0.000766782 0.001436098 14 1 -0.000144803 -0.000365078 -0.000677688 15 1 -0.000098129 0.000110073 0.000406464 16 1 -0.000037876 0.000256799 -0.000073053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364954 RMS 0.000884470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289770 RMS 0.000608259 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.63D-03 DEPred=-1.43D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 8.4853D-01 1.1444D+00 Trust test= 1.14D+00 RLast= 3.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00242 0.00255 0.01270 0.01305 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03930 Eigenvalues --- 0.03978 0.05308 0.05326 0.09207 0.09549 Eigenvalues --- 0.12769 0.13547 0.14855 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16119 0.20318 0.21983 Eigenvalues --- 0.22000 0.24059 0.27725 0.28522 0.32580 Eigenvalues --- 0.36857 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37947 Eigenvalues --- 0.53929 0.55072 RFO step: Lambda=-1.20349316D-03 EMin= 1.67438164D-03 Quartic linear search produced a step of 0.40389. Iteration 1 RMS(Cart)= 0.15267248 RMS(Int)= 0.01020577 Iteration 2 RMS(Cart)= 0.01534464 RMS(Int)= 0.00007561 Iteration 3 RMS(Cart)= 0.00008796 RMS(Int)= 0.00003469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91663 0.00088 -0.01006 0.00555 -0.00451 2.91213 R2 2.05525 -0.00024 0.00190 -0.00122 0.00068 2.05593 R3 2.05052 -0.00052 0.00198 -0.00218 -0.00021 2.05031 R4 2.86570 -0.00159 -0.00756 -0.00570 -0.01325 2.85245 R5 2.05252 -0.00039 0.00163 -0.00167 -0.00004 2.05247 R6 2.05171 -0.00055 0.00212 -0.00228 -0.00017 2.05154 R7 2.87554 -0.00025 -0.00689 0.00013 -0.00676 2.86878 R8 2.48402 0.00229 0.00014 0.00558 0.00573 2.48974 R9 2.03420 -0.00002 0.00302 -0.00058 0.00243 2.03663 R10 2.02790 0.00014 0.00025 0.00042 0.00067 2.02857 R11 2.03229 -0.00020 0.00156 -0.00097 0.00059 2.03288 R12 2.48448 0.00219 0.00020 0.00533 0.00552 2.49000 R13 2.03366 0.00000 0.00337 -0.00057 0.00279 2.03646 R14 2.02809 0.00013 0.00026 0.00040 0.00066 2.02875 R15 2.03156 -0.00019 0.00161 -0.00094 0.00067 2.03222 A1 1.89912 0.00037 0.00104 0.00100 0.00194 1.90106 A2 1.90224 0.00079 -0.00362 0.01001 0.00646 1.90870 A3 1.96491 -0.00107 -0.00690 -0.00450 -0.01142 1.95349 A4 1.87653 -0.00044 -0.00442 -0.00392 -0.00835 1.86818 A5 1.91408 0.00018 -0.00220 -0.00200 -0.00426 1.90981 A6 1.90487 0.00020 0.01614 -0.00053 0.01565 1.92052 A7 1.89603 0.00067 -0.00401 0.00752 0.00360 1.89962 A8 1.90116 0.00007 0.00250 -0.00105 0.00147 1.90262 A9 1.97147 -0.00080 -0.00787 -0.00244 -0.01027 1.96120 A10 1.87767 -0.00042 -0.00425 -0.00500 -0.00931 1.86836 A11 1.90024 0.00005 0.01163 -0.00154 0.01007 1.91032 A12 1.91491 0.00045 0.00203 0.00238 0.00438 1.91929 A13 2.16976 0.00090 0.00620 0.00403 0.01021 2.17997 A14 2.02898 -0.00038 -0.00928 -0.00017 -0.00947 2.01951 A15 2.08421 -0.00052 0.00300 -0.00354 -0.00056 2.08365 A16 2.12431 0.00021 0.00299 0.00106 0.00403 2.12834 A17 2.12758 0.00016 0.00694 -0.00001 0.00691 2.13449 A18 2.03128 -0.00036 -0.00992 -0.00098 -0.01092 2.02036 A19 2.17056 0.00083 0.00681 0.00350 0.01024 2.18080 A20 2.02729 -0.00075 -0.00950 -0.00321 -0.01279 2.01450 A21 2.08529 -0.00008 0.00269 -0.00006 0.00256 2.08785 A22 2.12403 0.00024 0.00326 0.00127 0.00452 2.12855 A23 2.12808 0.00007 0.00667 -0.00066 0.00600 2.13408 A24 2.03107 -0.00031 -0.00993 -0.00060 -0.01055 2.02053 D1 -1.15360 -0.00027 -0.02225 -0.03367 -0.05594 -1.20954 D2 3.08905 -0.00018 -0.01633 -0.03131 -0.04764 3.04141 D3 0.95660 -0.00026 -0.01544 -0.03196 -0.04739 0.90921 D4 0.88790 -0.00015 -0.02901 -0.03221 -0.06123 0.82667 D5 -1.15263 -0.00006 -0.02308 -0.02985 -0.05293 -1.20556 D6 2.99810 -0.00014 -0.02219 -0.03050 -0.05268 2.94542 D7 3.00400 -0.00005 -0.01557 -0.02887 -0.04446 2.95954 D8 0.96347 0.00004 -0.00965 -0.02651 -0.03616 0.92730 D9 -1.16899 -0.00004 -0.00876 -0.02716 -0.03591 -1.20490 D10 -2.48077 0.00050 0.04363 0.16820 0.21189 -2.26888 D11 0.67103 0.00024 0.05091 0.14137 0.19235 0.86338 D12 1.68533 0.00063 0.04861 0.17135 0.21992 1.90526 D13 -1.44605 0.00036 0.05589 0.14452 0.20039 -1.24566 D14 -0.36617 0.00094 0.04586 0.17755 0.22338 -0.14279 D15 2.78563 0.00067 0.05314 0.15072 0.20385 2.98948 D16 3.06689 -0.00075 -0.02271 -0.17087 -0.19355 2.87334 D17 -0.09769 -0.00059 -0.02752 -0.15444 -0.18192 -0.27961 D18 -1.10850 -0.00039 -0.02465 -0.16401 -0.18873 -1.29723 D19 2.01011 -0.00023 -0.02946 -0.14758 -0.17710 1.83301 D20 0.94216 -0.00061 -0.02201 -0.16957 -0.19155 0.75061 D21 -2.22242 -0.00045 -0.02682 -0.15314 -0.17992 -2.40234 D22 3.12419 -0.00009 0.00039 0.00001 0.00039 3.12458 D23 -0.02421 0.00019 -0.00708 0.01418 0.00709 -0.01712 D24 0.00627 -0.00026 0.00541 -0.01696 -0.01154 -0.00527 D25 3.14105 0.00002 -0.00206 -0.00278 -0.00483 3.13621 D26 -3.12169 -0.00040 0.00751 -0.02685 -0.01935 -3.14104 D27 0.01854 -0.00016 0.00565 -0.01528 -0.00964 0.00890 D28 0.00938 -0.00013 0.00005 0.00080 0.00086 0.01024 D29 -3.13357 0.00011 -0.00181 0.01237 0.01057 -3.12300 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.541541 0.001800 NO RMS Displacement 0.157219 0.001200 NO Predicted change in Energy=-1.012869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212698 0.444638 -0.218846 2 6 0 0.321785 0.434242 -0.077313 3 1 0 -1.482959 -0.020639 -1.164424 4 1 0 -1.650684 -0.159010 0.569160 5 1 0 0.653766 -0.589767 0.067107 6 1 0 0.598412 0.987364 0.814944 7 6 0 1.017855 1.025097 -1.290154 8 6 0 2.279385 1.403443 -1.325429 9 1 0 0.412147 1.120619 -2.176444 10 1 0 2.728126 1.802079 -2.215409 11 1 0 2.924651 1.333472 -0.467537 12 6 0 -1.773781 1.845080 -0.170010 13 6 0 -2.771820 2.232025 0.598363 14 1 0 -1.293318 2.558831 -0.818884 15 1 0 -3.133413 3.242856 0.594065 16 1 0 -3.270513 1.559984 1.273763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541031 0.000000 3 H 1.087953 2.155418 0.000000 4 H 1.084978 2.158821 1.747167 0.000000 5 H 2.153009 1.086122 2.531041 2.397519 0.000000 6 H 2.154853 1.085629 3.044022 2.536339 1.746329 7 C 2.541653 1.518093 2.713566 3.461251 2.140678 8 C 3.786618 2.515819 4.026061 4.634239 2.924839 9 H 2.632349 2.210347 2.432711 3.664842 2.831488 10 H 4.621581 3.497559 4.707453 5.547403 3.903048 11 H 4.239048 2.781331 4.663292 4.923001 3.023510 12 C 1.509449 2.527934 2.134091 2.139603 3.446402 13 C 2.508673 3.641284 3.137368 2.640994 4.469830 14 H 2.199172 2.769904 2.609411 3.072627 3.806545 15 H 3.489984 4.503049 4.057916 3.711037 5.413816 16 H 2.776054 3.999663 3.411520 2.464802 4.634372 6 7 8 9 10 6 H 0.000000 7 C 2.146810 0.000000 8 C 2.753178 1.317516 0.000000 9 H 3.000143 1.077737 2.071423 0.000000 10 H 3.792425 2.093998 1.073472 2.414471 0.000000 11 H 2.678794 2.099444 1.075752 3.046038 1.820239 12 C 2.707971 3.117744 4.237710 3.054325 4.944965 13 C 3.599243 4.402818 5.468290 4.367198 6.192865 14 H 2.952549 2.813531 3.788894 2.611519 4.323769 15 H 4.366067 5.069690 6.030446 4.974997 6.657824 16 H 3.937891 5.024925 6.130389 5.065466 6.943817 11 12 13 14 15 11 H 0.000000 12 C 4.735560 0.000000 13 C 5.864582 1.317651 0.000000 14 H 4.406384 1.077647 2.073971 0.000000 15 H 6.439944 2.094322 1.073567 2.418731 0.000000 16 H 6.439215 2.099039 1.075407 3.047321 1.820122 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 -0.735907 0.843011 0.343016 2 6 0 0.641158 0.805790 -0.347697 3 1 0 -0.593201 1.035008 1.404343 4 1 0 -1.315455 1.669622 -0.054495 5 1 0 1.059809 1.807982 -0.349577 6 1 0 0.508752 0.514203 -1.385018 7 6 0 1.606269 -0.144000 0.338646 8 6 0 2.729499 -0.587979 -0.187743 9 1 0 1.330222 -0.452782 1.333618 10 1 0 3.385598 -1.247966 0.347321 11 1 0 3.047894 -0.313974 -1.178091 12 6 0 -1.491365 -0.451493 0.164198 13 6 0 -2.738269 -0.546644 -0.250993 14 1 0 -0.936795 -1.346364 0.394373 15 1 0 -3.229881 -1.494720 -0.360616 16 1 0 -3.325256 0.316883 -0.508415 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3776188 1.6259290 1.4975577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4156141268 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998870 0.047388 -0.002522 -0.002609 Ang= 5.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722698. 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) = -231.688809406 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003078811 -0.001200668 0.000882981 2 6 0.002373698 0.000426071 0.001615734 3 1 0.000726223 0.000011729 -0.000063358 4 1 -0.000771047 0.001199950 -0.000098921 5 1 -0.000024924 -0.000429859 -0.001543183 6 1 0.000299435 -0.000530119 -0.000603621 7 6 0.002122348 0.001171001 -0.000222060 8 6 -0.000845744 0.000518917 0.000366716 9 1 0.001208170 -0.001186342 -0.000107881 10 1 -0.000679212 -0.000281909 -0.000433252 11 1 -0.001149536 -0.000124527 0.000225322 12 6 -0.001359065 0.001479137 0.001021453 13 6 0.001243283 -0.000149991 0.000384347 14 1 -0.001219752 -0.000441278 0.000093736 15 1 0.000613601 0.000165371 -0.000535959 16 1 0.000541332 -0.000627482 -0.000982053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078811 RMS 0.001009035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003228647 RMS 0.000831789 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.29D-03 DEPred=-1.01D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 1.4270D+00 2.1060D+00 Trust test= 1.28D+00 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00026 0.00247 0.00437 0.01285 0.01399 Eigenvalues --- 0.02676 0.02684 0.02690 0.02812 0.03967 Eigenvalues --- 0.04063 0.05324 0.05556 0.09152 0.09447 Eigenvalues --- 0.12768 0.13446 0.15927 0.15996 0.16000 Eigenvalues --- 0.16000 0.16103 0.16334 0.20830 0.21999 Eigenvalues --- 0.22161 0.24300 0.27742 0.28648 0.33197 Eigenvalues --- 0.36769 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37286 0.38177 Eigenvalues --- 0.53929 0.69570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.67977383D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.28378 -2.28378 Iteration 1 RMS(Cart)= 0.24986788 RMS(Int)= 0.75124928 Iteration 2 RMS(Cart)= 0.16090957 RMS(Int)= 0.66741253 Iteration 3 RMS(Cart)= 0.15907045 RMS(Int)= 0.58440326 Iteration 4 RMS(Cart)= 0.15886272 RMS(Int)= 0.50190162 Iteration 5 RMS(Cart)= 0.15763946 RMS(Int)= 0.42002311 Iteration 6 RMS(Cart)= 0.15523425 RMS(Int)= 0.33920697 Iteration 7 RMS(Cart)= 0.15181810 RMS(Int)= 0.26043252 Iteration 8 RMS(Cart)= 0.14757313 RMS(Int)= 0.18628563 Iteration 9 RMS(Cart)= 0.11882308 RMS(Int)= 0.12305560 Iteration 10 RMS(Cart)= 0.10573748 RMS(Int)= 0.06373251 Iteration 11 RMS(Cart)= 0.10612408 RMS(Int)= 0.00798812 Iteration 12 RMS(Cart)= 0.01224398 RMS(Int)= 0.00098568 Iteration 13 RMS(Cart)= 0.00011989 RMS(Int)= 0.00098293 Iteration 14 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098293 Iteration 1 RMS(Cart)= 0.23940905 RMS(Int)= 0.68632045 Iteration 2 RMS(Cart)= 0.16059234 RMS(Int)= 0.60252298 Iteration 3 RMS(Cart)= 0.15922167 RMS(Int)= 0.51951177 Iteration 4 RMS(Cart)= 0.15896068 RMS(Int)= 0.43704512 Iteration 5 RMS(Cart)= 0.15769172 RMS(Int)= 0.35532933 Iteration 6 RMS(Cart)= 0.15525889 RMS(Int)= 0.27502082 Iteration 7 RMS(Cart)= 0.15181642 RMS(Int)= 0.19782650 Iteration 8 RMS(Cart)= 0.14694117 RMS(Int)= 0.12940470 Iteration 9 RMS(Cart)= 0.10503736 RMS(Int)= 0.06985097 Iteration 10 RMS(Cart)= 0.10561677 RMS(Int)= 0.01224722 Iteration 11 RMS(Cart)= 0.02073150 RMS(Int)= 0.00089969 Iteration 12 RMS(Cart)= 0.00038498 RMS(Int)= 0.00086190 Iteration 13 RMS(Cart)= 0.00000013 RMS(Int)= 0.00086190 ITry= 2 IFail=0 DXMaxC= 4.82D+00 DCOld= 5.06D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22930663 RMS(Int)= 0.62145355 Iteration 2 RMS(Cart)= 0.16032551 RMS(Int)= 0.53768023 Iteration 3 RMS(Cart)= 0.15936078 RMS(Int)= 0.45466281 Iteration 4 RMS(Cart)= 0.15904764 RMS(Int)= 0.37224360 Iteration 5 RMS(Cart)= 0.15773458 RMS(Int)= 0.29076672 Iteration 6 RMS(Cart)= 0.15527501 RMS(Int)= 0.21130909 Iteration 7 RMS(Cart)= 0.15180711 RMS(Int)= 0.13739992 Iteration 8 RMS(Cart)= 0.11095833 RMS(Int)= 0.07607883 Iteration 9 RMS(Cart)= 0.10525449 RMS(Int)= 0.01767024 Iteration 10 RMS(Cart)= 0.03062974 RMS(Int)= 0.00094569 Iteration 11 RMS(Cart)= 0.00083997 RMS(Int)= 0.00074953 Iteration 12 RMS(Cart)= 0.00000049 RMS(Int)= 0.00074953 ITry= 3 IFail=0 DXMaxC= 4.50D+00 DCOld= 4.82D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21976124 RMS(Int)= 0.55665997 Iteration 2 RMS(Cart)= 0.15999683 RMS(Int)= 0.47289368 Iteration 3 RMS(Cart)= 0.15948883 RMS(Int)= 0.38986365 Iteration 4 RMS(Cart)= 0.15912329 RMS(Int)= 0.30751233 Iteration 5 RMS(Cart)= 0.15776702 RMS(Int)= 0.22641860 Iteration 6 RMS(Cart)= 0.15528179 RMS(Int)= 0.14863519 Iteration 7 RMS(Cart)= 0.13390278 RMS(Int)= 0.08239281 Iteration 8 RMS(Cart)= 0.10479242 RMS(Int)= 0.02345478 Iteration 9 RMS(Cart)= 0.04084418 RMS(Int)= 0.00121102 Iteration 10 RMS(Cart)= 0.00147935 RMS(Int)= 0.00064587 Iteration 11 RMS(Cart)= 0.00000127 RMS(Int)= 0.00064587 Iteration 12 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064587 ITry= 4 IFail=0 DXMaxC= 4.11D+00 DCOld= 4.50D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21066671 RMS(Int)= 0.49193867 Iteration 2 RMS(Cart)= 0.15970475 RMS(Int)= 0.40815995 Iteration 3 RMS(Cart)= 0.15960394 RMS(Int)= 0.32510979 Iteration 4 RMS(Cart)= 0.15918787 RMS(Int)= 0.24286411 Iteration 5 RMS(Cart)= 0.15778997 RMS(Int)= 0.16247895 Iteration 6 RMS(Cart)= 0.15527997 RMS(Int)= 0.08910966 Iteration 7 RMS(Cart)= 0.10605977 RMS(Int)= 0.02948686 Iteration 8 RMS(Cart)= 0.05141998 RMS(Int)= 0.00169259 Iteration 9 RMS(Cart)= 0.00229131 RMS(Int)= 0.00055100 Iteration 10 RMS(Cart)= 0.00000265 RMS(Int)= 0.00055100 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055100 ITry= 5 IFail=0 DXMaxC= 3.67D+00 DCOld= 4.11D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20194976 RMS(Int)= 0.42734624 Iteration 2 RMS(Cart)= 0.15946071 RMS(Int)= 0.34353384 Iteration 3 RMS(Cart)= 0.15970598 RMS(Int)= 0.26045326 Iteration 4 RMS(Cart)= 0.15924259 RMS(Int)= 0.17839332 Iteration 5 RMS(Cart)= 0.15780474 RMS(Int)= 0.09970349 Iteration 6 RMS(Cart)= 0.12183182 RMS(Int)= 0.03579290 Iteration 7 RMS(Cart)= 0.06233007 RMS(Int)= 0.00234017 Iteration 8 RMS(Cart)= 0.00324309 RMS(Int)= 0.00046502 Iteration 9 RMS(Cart)= 0.00000491 RMS(Int)= 0.00046501 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046501 ITry= 6 IFail=0 DXMaxC= 3.18D+00 DCOld= 3.67D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.19373619 RMS(Int)= 0.36288526 Iteration 2 RMS(Cart)= 0.15925587 RMS(Int)= 0.27901200 Iteration 3 RMS(Cart)= 0.15979510 RMS(Int)= 0.19588729 Iteration 4 RMS(Cart)= 0.15928703 RMS(Int)= 0.11423680 Iteration 5 RMS(Cart)= 0.14935649 RMS(Int)= 0.04234701 Iteration 6 RMS(Cart)= 0.07359237 RMS(Int)= 0.00309653 Iteration 7 RMS(Cart)= 0.00427733 RMS(Int)= 0.00038800 Iteration 8 RMS(Cart)= 0.00000811 RMS(Int)= 0.00038796 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038796 ITry= 7 IFail=0 DXMaxC= 2.67D+00 DCOld= 3.18D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91213 0.00323 -0.01029 -0.01568 -0.01657 2.89556 R2 2.05593 -0.00013 0.00155 0.00770 0.00463 2.06057 R3 2.05031 -0.00043 -0.00048 0.00163 0.00018 2.05049 R4 2.85245 0.00046 -0.03027 -0.07517 -0.06034 2.79211 R5 2.05247 0.00019 -0.00010 0.00666 0.00257 2.05504 R6 2.05154 -0.00069 -0.00038 -0.00006 -0.00041 2.05113 R7 2.86878 0.00048 -0.01544 -0.04571 -0.03373 2.83505 R8 2.48974 -0.00253 0.01308 0.00989 0.01704 2.50678 R9 2.03663 -0.00070 0.00555 0.01408 0.01118 2.04781 R10 2.02857 -0.00003 0.00153 0.00329 0.00284 2.03141 R11 2.03288 -0.00050 0.00135 0.00315 0.00260 2.03548 R12 2.49000 -0.00266 0.01262 0.00846 0.01600 2.50600 R13 2.03646 -0.00089 0.00638 0.01504 0.01240 2.04886 R14 2.02875 -0.00005 0.00150 0.00311 0.00274 2.03149 R15 2.03222 -0.00048 0.00153 0.00390 0.00309 2.03531 A1 1.90106 -0.00050 0.00443 0.00339 0.00447 1.90553 A2 1.90870 0.00079 0.01475 0.03422 0.02906 1.93776 A3 1.95349 0.00009 -0.02608 -0.07429 -0.05611 1.89738 A4 1.86818 0.00022 -0.01906 -0.03510 -0.03280 1.83539 A5 1.90981 0.00038 -0.00974 -0.01603 -0.01696 1.89286 A6 1.92052 -0.00096 0.03574 0.08865 0.07183 1.99235 A7 1.89962 0.00014 0.00821 0.01283 0.01384 1.91346 A8 1.90262 -0.00062 0.00335 0.00680 0.00614 1.90876 A9 1.96120 0.00157 -0.02345 -0.04977 -0.04310 1.91811 A10 1.86836 0.00052 -0.02126 -0.03606 -0.03593 1.83243 A11 1.91032 -0.00117 0.02300 0.05253 0.04415 1.95447 A12 1.91929 -0.00048 0.01000 0.01399 0.01536 1.93465 A13 2.17997 -0.00036 0.02331 0.05701 0.04602 2.22600 A14 2.01951 0.00072 -0.02164 -0.05645 -0.04431 1.97520 A15 2.08365 -0.00036 -0.00128 -0.00077 -0.00168 2.08197 A16 2.12834 -0.00042 0.00921 0.01775 0.01627 2.14461 A17 2.13449 -0.00084 0.01578 0.03452 0.02955 2.16404 A18 2.02036 0.00126 -0.02495 -0.05227 -0.04589 1.97447 A19 2.18080 -0.00062 0.02339 0.05538 0.04493 2.22574 A20 2.01450 0.00079 -0.02920 -0.07029 -0.05788 1.95662 A21 2.08785 -0.00017 0.00584 0.01461 0.01102 2.09887 A22 2.12855 -0.00039 0.01033 0.02149 0.01886 2.14742 A23 2.13408 -0.00090 0.01369 0.02859 0.02507 2.15915 A24 2.02053 0.00129 -0.02408 -0.04998 -0.04414 1.97639 D1 -1.20954 0.00028 -0.12775 -0.05489 -0.14958 -1.35912 D2 3.04141 -0.00007 -0.10879 -0.02274 -0.11771 2.92370 D3 0.90921 -0.00007 -0.10823 -0.01213 -0.11301 0.79620 D4 0.82667 0.00070 -0.13984 -0.07588 -0.17014 0.65653 D5 -1.20556 0.00034 -0.12088 -0.04372 -0.13827 -1.34383 D6 2.94542 0.00034 -0.12031 -0.03312 -0.13357 2.81185 D7 2.95954 0.00008 -0.10154 0.01075 -0.09741 2.86212 D8 0.92730 -0.00027 -0.08259 0.04291 -0.06554 0.86176 D9 -1.20490 -0.00027 -0.08202 0.05351 -0.06084 -1.26574 D10 -2.26888 0.00004 0.48390 1.21518 0.97015 -1.29873 D11 0.86338 0.00009 0.43929 1.17771 0.91152 1.77490 D12 1.90526 0.00035 0.50226 1.27017 1.00926 2.91451 D13 -1.24566 0.00039 0.45765 1.23270 0.95062 -0.29504 D14 -0.14279 0.00043 0.51016 1.27040 1.01776 0.87497 D15 2.98948 0.00047 0.46555 1.23293 0.95912 -2.33459 D16 2.87334 -0.00086 -0.44203 -1.78707 -1.15663 1.71671 D17 -0.27961 -0.00110 -0.41546 -1.80814 -1.13869 -1.41831 D18 -1.29723 -0.00046 -0.43101 -1.76727 -1.13811 -2.43534 D19 1.83301 -0.00069 -0.40445 -1.78833 -1.12018 0.71283 D20 0.75061 -0.00080 -0.43746 -1.77180 -1.14591 -0.39530 D21 -2.40234 -0.00103 -0.41090 -1.79286 -1.12798 2.75287 D22 3.12458 -0.00029 0.00088 -0.04391 -0.01654 3.10804 D23 -0.01712 -0.00034 0.01619 -0.04946 -0.00345 -0.02057 D24 -0.00527 -0.00005 -0.02635 -0.02182 -0.03522 -0.04049 D25 3.13621 -0.00010 -0.01104 -0.02736 -0.02213 3.11409 D26 -3.14104 -0.00002 -0.04419 -0.05039 -0.06500 3.07714 D27 0.00890 -0.00041 -0.02202 -0.06516 -0.04874 -0.03984 D28 0.01024 -0.00007 0.00197 -0.01105 -0.00179 0.00845 D29 -3.12300 -0.00046 0.02415 -0.02582 0.01448 -3.10853 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 2.671441 0.001800 NO RMS Displacement 0.820419 0.001200 NO Predicted change in Energy=-4.478894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335237 0.328700 -0.526766 2 6 0 0.117024 0.130896 -0.079949 3 1 0 -1.427551 0.052318 -1.577514 4 1 0 -2.000792 -0.344682 0.003301 5 1 0 0.304734 -0.925849 0.095171 6 1 0 0.264621 0.605905 0.884779 7 6 0 1.049516 0.704461 -1.105727 8 6 0 1.645953 1.889131 -1.083264 9 1 0 1.220371 0.040754 -1.945138 10 1 0 2.327435 2.213957 -1.848537 11 1 0 1.510985 2.616519 -0.300384 12 6 0 -1.683813 1.757665 -0.386692 13 6 0 -1.928885 2.423248 0.733813 14 1 0 -1.661935 2.278084 -1.337583 15 1 0 -2.120749 3.480745 0.757335 16 1 0 -1.934735 1.968465 1.710108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532264 0.000000 3 H 1.090405 2.152810 0.000000 4 H 1.085071 2.172154 1.727771 0.000000 5 H 2.156433 1.087480 2.599134 2.379421 0.000000 6 H 2.151476 1.085412 3.038552 2.610119 1.723764 7 C 2.482628 1.500246 2.604561 3.411016 2.157491 8 C 3.410590 2.536859 3.614498 4.412402 3.333420 9 H 2.936976 2.168969 2.673345 3.784293 2.436303 10 H 4.326250 3.514678 4.341205 5.358124 4.210428 11 H 3.658735 2.858328 4.103801 4.603642 3.762961 12 C 1.477520 2.446116 2.095695 2.161581 3.374575 13 C 2.515672 3.178495 3.348862 2.863609 4.075950 14 H 2.136411 3.058881 2.250897 2.965079 4.023153 15 H 3.493040 4.114628 4.205491 3.900878 5.073411 16 H 2.837575 3.284917 3.838921 2.875448 4.000037 6 7 8 9 10 6 H 0.000000 7 C 2.141935 0.000000 8 C 2.725424 1.326531 0.000000 9 H 3.039948 1.083656 2.083373 0.000000 10 H 3.783127 2.112681 1.074976 2.440846 0.000000 11 H 2.645865 2.125440 1.077131 3.069892 1.795947 12 C 2.596071 3.016179 3.404385 3.716291 4.293635 13 C 2.852542 3.899872 4.045554 4.771883 4.982830 14 H 3.383296 3.143567 3.340372 3.698980 4.022469 15 H 3.737772 4.607530 4.484315 5.504542 5.308641 16 H 2.715678 4.293296 4.542086 5.199191 5.557906 11 12 13 14 15 11 H 0.000000 12 C 3.309353 0.000000 13 C 3.597169 1.326119 0.000000 14 H 3.355256 1.084208 2.093565 0.000000 15 H 3.880097 2.113933 1.075018 2.458777 0.000000 16 H 4.041663 2.122256 1.077040 3.075501 1.797045 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 -0.650878 1.094809 0.349171 2 6 0 0.530165 0.907333 -0.608860 3 1 0 -0.277877 1.436990 1.314969 4 1 0 -1.310675 1.884048 0.003992 5 1 0 0.854305 1.875557 -0.983143 6 1 0 0.198001 0.363533 -1.487535 7 6 0 1.639386 0.173629 0.085434 8 6 0 1.920341 -1.120899 0.015110 9 1 0 2.250604 0.815650 0.708756 10 1 0 2.756661 -1.564998 0.523951 11 1 0 1.349563 -1.830594 -0.560004 12 6 0 -1.317459 -0.209799 0.540828 13 6 0 -2.102522 -0.849292 -0.315510 14 1 0 -1.046275 -0.671979 1.483355 15 1 0 -2.505867 -1.827041 -0.123197 16 1 0 -2.382638 -0.455846 -1.278189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6557205 2.4088379 1.9590018 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 222.0773417425 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987867 0.153326 -0.017847 0.017091 Ang= 17.87 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=4723446. 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) = -231.682744857 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 -0.005141840 -0.019976323 -0.005701471 2 6 0.006190573 -0.003398562 0.014949588 3 1 0.002004706 -0.000991003 0.003420462 4 1 0.000010686 0.004637807 0.006200184 5 1 0.003773632 0.000244291 -0.007528234 6 1 -0.001614793 0.002446936 -0.002450083 7 6 0.015961107 0.002993692 -0.008310658 8 6 -0.002960902 -0.005546283 0.003767437 9 1 0.001458556 0.004916862 0.001693010 10 1 -0.003301542 -0.003984204 -0.003823657 11 1 -0.002633330 -0.006197544 0.002625897 12 6 -0.012295936 0.030965371 -0.000598891 13 6 0.001187737 -0.004678063 -0.005196465 14 1 -0.002567907 0.004466005 0.009480899 15 1 0.000008070 -0.000889098 -0.005430650 16 1 -0.000078818 -0.005009886 -0.003097368 ------------------------------------------------------------------- Cartesian Forces: Max 0.030965371 RMS 0.007562251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026821616 RMS 0.006809272 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 6.06D-03 DEPred=-4.48D-03 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.69D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00252 0.00437 0.01344 0.01420 Eigenvalues --- 0.02681 0.02690 0.02751 0.02809 0.04127 Eigenvalues --- 0.04200 0.05408 0.05586 0.08764 0.09044 Eigenvalues --- 0.12529 0.13280 0.15974 0.16000 0.16000 Eigenvalues --- 0.16074 0.16099 0.16513 0.21487 0.22001 Eigenvalues --- 0.22261 0.24333 0.28151 0.29460 0.34279 Eigenvalues --- 0.36757 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37269 0.37286 0.38420 Eigenvalues --- 0.53932 0.71456 RFO step: Lambda=-1.21705278D-03 EMin= 1.51768066D-03 Quartic linear search produced a step of -0.68793. Iteration 1 RMS(Cart)= 0.18074516 RMS(Int)= 0.19244354 Iteration 2 RMS(Cart)= 0.16325762 RMS(Int)= 0.10943150 Iteration 3 RMS(Cart)= 0.15771499 RMS(Int)= 0.03436739 Iteration 4 RMS(Cart)= 0.05974377 RMS(Int)= 0.00191139 Iteration 5 RMS(Cart)= 0.00267999 RMS(Int)= 0.00009658 Iteration 6 RMS(Cart)= 0.00000350 RMS(Int)= 0.00009653 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89556 0.01736 0.01140 0.01221 0.02361 2.91917 R2 2.06057 -0.00321 -0.00319 -0.00310 -0.00629 2.05428 R3 2.05049 0.00014 -0.00012 -0.00074 -0.00086 2.04963 R4 2.79211 0.02682 0.04151 0.02095 0.06246 2.85457 R5 2.05504 -0.00080 -0.00177 -0.00152 -0.00329 2.05175 R6 2.05113 -0.00133 0.00028 -0.00182 -0.00154 2.04959 R7 2.83505 0.00508 0.02320 0.00222 0.02542 2.86047 R8 2.50678 -0.01800 -0.01172 -0.00372 -0.01544 2.49134 R9 2.04781 -0.00409 -0.00769 -0.00192 -0.00962 2.03820 R10 2.03141 -0.00057 -0.00195 -0.00038 -0.00234 2.02907 R11 2.03548 -0.00195 -0.00179 -0.00129 -0.00308 2.03240 R12 2.50600 -0.01711 -0.01101 -0.00335 -0.01436 2.49165 R13 2.04886 -0.00622 -0.00853 -0.00325 -0.01178 2.03708 R14 2.03149 -0.00099 -0.00189 -0.00070 -0.00259 2.02890 R15 2.03531 -0.00069 -0.00212 -0.00029 -0.00242 2.03289 A1 1.90553 -0.00677 -0.00307 -0.00423 -0.00746 1.89807 A2 1.93776 -0.00513 -0.01999 -0.00765 -0.02753 1.91023 A3 1.89738 0.01834 0.03860 0.01461 0.05326 1.95063 A4 1.83539 0.00464 0.02256 0.00282 0.02533 1.86071 A5 1.89286 -0.00234 0.01167 0.00321 0.01486 1.90771 A6 1.99235 -0.00960 -0.04941 -0.00910 -0.05839 1.93396 A7 1.91346 -0.00095 -0.00952 -0.00095 -0.01054 1.90292 A8 1.90876 -0.00325 -0.00422 0.00155 -0.00272 1.90604 A9 1.91811 0.00935 0.02965 0.00114 0.03073 1.94883 A10 1.83243 0.00411 0.02471 0.00895 0.03371 1.86614 A11 1.95447 -0.00748 -0.03037 -0.01195 -0.04233 1.91214 A12 1.93465 -0.00216 -0.01057 0.00169 -0.00888 1.92577 A13 2.22600 -0.00869 -0.03166 -0.00885 -0.04049 2.18550 A14 1.97520 0.00794 0.03048 0.00866 0.03916 2.01436 A15 2.08197 0.00074 0.00116 0.00008 0.00126 2.08323 A16 2.14461 -0.00316 -0.01119 -0.00449 -0.01571 2.12890 A17 2.16404 -0.00527 -0.02033 -0.00616 -0.02651 2.13753 A18 1.97447 0.00844 0.03157 0.01073 0.04227 2.01675 A19 2.22574 -0.00929 -0.03091 -0.00924 -0.04032 2.18541 A20 1.95662 0.01363 0.03982 0.01727 0.05691 2.01353 A21 2.09887 -0.00428 -0.00758 -0.00689 -0.01465 2.08422 A22 2.14742 -0.00339 -0.01298 -0.00457 -0.01760 2.12982 A23 2.15915 -0.00408 -0.01725 -0.00451 -0.02181 2.13733 A24 1.97639 0.00750 0.03036 0.00933 0.03964 2.01603 D1 -1.35912 0.00436 0.10290 0.02308 0.12595 -1.23318 D2 2.92370 0.00176 0.08098 0.01204 0.09298 3.01668 D3 0.79620 0.00057 0.07774 0.00821 0.08591 0.88211 D4 0.65653 0.00306 0.11705 0.01965 0.13673 0.79326 D5 -1.34383 0.00047 0.09512 0.00861 0.10376 -1.24007 D6 2.81185 -0.00072 0.09189 0.00478 0.09669 2.90854 D7 2.86212 0.00048 0.06701 0.01322 0.08024 2.94236 D8 0.86176 -0.00212 0.04509 0.00218 0.04727 0.90903 D9 -1.26574 -0.00331 0.04185 -0.00165 0.04020 -1.22554 D10 -1.29873 -0.00155 -0.66739 0.06988 -0.59756 -1.89629 D11 1.77490 -0.00052 -0.62706 0.08937 -0.53744 1.23746 D12 2.91451 -0.00247 -0.69430 0.06487 -0.62965 2.28487 D13 -0.29504 -0.00144 -0.65396 0.08435 -0.56952 -0.86456 D14 0.87497 -0.00092 -0.70014 0.06466 -0.63568 0.23929 D15 -2.33459 0.00010 -0.65981 0.08414 -0.57556 -2.91014 D16 1.71671 0.00071 0.79568 -0.08098 0.71461 2.43132 D17 -1.41831 0.00134 0.78334 -0.06062 0.72279 -0.69552 D18 -2.43534 0.00099 0.78294 -0.08951 0.69340 -1.74194 D19 0.71283 0.00162 0.77060 -0.06915 0.70158 1.41441 D20 -0.39530 0.00000 0.78831 -0.08478 0.70341 0.30810 D21 2.75287 0.00063 0.77597 -0.06442 0.71159 -2.81873 D22 3.10804 0.00276 0.01138 0.03377 0.04504 -3.13011 D23 -0.02057 0.00184 0.00237 0.02467 0.02693 0.00636 D24 -0.04049 0.00212 0.02423 0.01234 0.03668 -0.00381 D25 3.11409 0.00119 0.01522 0.00323 0.01857 3.13265 D26 3.07714 0.00141 0.04472 0.01355 0.05805 3.13519 D27 -0.03984 -0.00024 0.03353 0.00017 0.03348 -0.00635 D28 0.00845 -0.00028 0.00123 -0.00816 -0.00672 0.00173 D29 -3.10853 -0.00192 -0.00996 -0.02154 -0.03129 -3.13981 Item Value Threshold Converged? Maximum Force 0.026822 0.000450 NO RMS Force 0.006809 0.000300 NO Maximum Displacement 1.958955 0.001800 NO RMS Displacement 0.528153 0.001200 NO Predicted change in Energy=-3.222410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271106 0.392108 -0.333427 2 6 0 0.252704 0.303791 -0.095779 3 1 0 -1.498881 -0.039433 -1.304833 4 1 0 -1.787246 -0.213498 0.403617 5 1 0 0.525829 -0.734136 0.068349 6 1 0 0.504363 0.843588 0.810662 7 6 0 1.034056 0.853810 -1.269768 8 6 0 2.117100 1.600113 -1.179631 9 1 0 0.640255 0.608731 -2.243505 10 1 0 2.625574 1.971744 -2.049262 11 1 0 2.547620 1.881255 -0.235007 12 6 0 -1.762304 1.820036 -0.293772 13 6 0 -2.492173 2.346527 0.669868 14 1 0 -1.469727 2.432484 -1.131232 15 1 0 -2.809176 3.372089 0.648562 16 1 0 -2.809947 1.781109 1.528112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544757 0.000000 3 H 1.087077 2.155844 0.000000 4 H 1.084617 2.162957 1.741337 0.000000 5 H 2.158431 1.085739 2.543166 2.394532 0.000000 6 H 2.159876 1.084595 3.044343 2.556284 1.743760 7 C 2.530548 1.513697 2.686053 3.449508 2.137855 8 C 3.695305 2.516179 3.972292 4.586913 3.088416 9 H 2.710834 2.203613 2.424278 3.684573 2.676015 10 H 4.541306 3.496952 4.648670 5.501353 4.026784 11 H 4.099989 2.788264 4.605186 4.856634 3.319629 12 C 1.510572 2.529517 2.132899 2.149938 3.448258 13 C 2.513436 3.506185 3.252518 2.668621 4.354382 14 H 2.199790 2.927501 2.478177 3.075353 3.930486 15 H 3.494317 4.398137 4.143803 3.736412 5.321653 16 H 2.786159 3.768198 3.613701 2.507760 4.425467 6 7 8 9 10 6 H 0.000000 7 C 2.146827 0.000000 8 C 2.671051 1.318362 0.000000 9 H 3.066196 1.078567 2.072616 0.000000 10 H 3.735162 2.095309 1.073739 2.415994 0.000000 11 H 2.518943 2.101725 1.075501 3.048183 1.818182 12 C 2.703887 3.115412 3.985335 3.322802 4.728450 13 C 3.355276 4.292398 5.022268 4.617334 5.807363 14 H 3.192581 2.963163 3.682460 3.002541 4.222150 15 H 4.171227 4.979172 5.545303 5.281929 6.227017 16 H 3.518285 4.844003 5.624982 5.244373 6.509903 11 12 13 14 15 11 H 0.000000 12 C 4.310760 0.000000 13 C 5.141477 1.318522 0.000000 14 H 4.152848 1.077977 2.072859 0.000000 15 H 5.630146 2.095902 1.073649 2.417571 0.000000 16 H 5.641111 2.101982 1.075761 3.048374 1.817918 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 -0.730671 0.956533 0.268212 2 6 0 0.607938 0.823199 -0.491143 3 1 0 -0.531035 1.348978 1.262128 4 1 0 -1.358857 1.685286 -0.232483 5 1 0 0.979875 1.814936 -0.729787 6 1 0 0.434389 0.315811 -1.433897 7 6 0 1.641530 0.077287 0.325302 8 6 0 2.482415 -0.820213 -0.149549 9 1 0 1.657044 0.311668 1.377980 10 1 0 3.189276 -1.326540 0.480447 11 1 0 2.504713 -1.097885 -1.188347 12 6 0 -1.440767 -0.371253 0.388942 13 6 0 -2.537388 -0.708833 -0.260644 14 1 0 -0.985240 -1.079021 1.062434 15 1 0 -2.997143 -1.671533 -0.139991 16 1 0 -3.031366 -0.042025 -0.945199 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4390434 1.8110155 1.6230615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6714989718 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994252 0.106847 -0.006687 0.001018 Ang= 12.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998100 -0.057853 0.011208 -0.017976 Ang= -7.06 deg. Keep R1 ints in memory in canonical form, NReq=4722796. 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) = -231.690763156 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.003670146 -0.001428864 0.000592853 2 6 0.003383936 0.001045812 0.000398083 3 1 0.000275628 -0.000052047 -0.000043455 4 1 -0.000341790 0.002591666 0.001687547 5 1 -0.000435600 -0.001754525 -0.002298896 6 1 0.000321346 0.000221998 -0.000923773 7 6 0.002117507 0.003861482 0.000849789 8 6 -0.001267798 0.000002369 0.000072334 9 1 0.001238538 -0.001288843 0.000908375 10 1 -0.000272864 -0.001272798 -0.000611684 11 1 -0.001782677 -0.000511299 0.000196342 12 6 -0.002316208 0.001796212 -0.000000122 13 6 0.000806999 -0.001751019 -0.000397116 14 1 0.000456361 -0.000502202 0.001738425 15 1 0.000976143 0.000192486 -0.000877528 16 1 0.000510626 -0.001150428 -0.001291174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861482 RMS 0.001444412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226636 RMS 0.001247309 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.95D-03 DEPred=-3.22D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 1.41D+00 DXNew= 1.2000D+00 4.2226D+00 Trust test= 6.06D-01 RLast= 1.41D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00265 0.00531 0.01365 0.01400 Eigenvalues --- 0.02681 0.02688 0.02801 0.02807 0.04035 Eigenvalues --- 0.04102 0.05367 0.05631 0.09092 0.09392 Eigenvalues --- 0.12772 0.13421 0.15976 0.16000 0.16003 Eigenvalues --- 0.16085 0.16195 0.16456 0.21556 0.22088 Eigenvalues --- 0.22471 0.24509 0.28357 0.29513 0.34376 Eigenvalues --- 0.36756 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37271 0.37306 0.38361 Eigenvalues --- 0.53935 0.70763 RFO step: Lambda=-1.49647202D-03 EMin= 6.14116745D-04 Quartic linear search produced a step of 0.21631. Iteration 1 RMS(Cart)= 0.12068904 RMS(Int)= 0.02362344 Iteration 2 RMS(Cart)= 0.04063110 RMS(Int)= 0.00094349 Iteration 3 RMS(Cart)= 0.00123236 RMS(Int)= 0.00006255 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00006255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91917 0.00302 0.00152 0.00361 0.00514 2.92430 R2 2.05428 0.00000 -0.00036 -0.00083 -0.00119 2.05309 R3 2.04963 -0.00014 -0.00015 -0.00064 -0.00078 2.04884 R4 2.85457 -0.00150 0.00046 -0.00855 -0.00809 2.84648 R5 2.05175 0.00122 -0.00016 0.00157 0.00141 2.05316 R6 2.04959 -0.00059 -0.00042 -0.00158 -0.00200 2.04759 R7 2.86047 -0.00079 -0.00180 -0.00657 -0.00837 2.85210 R8 2.49134 -0.00376 0.00035 0.00102 0.00137 2.49271 R9 2.03820 -0.00098 0.00034 -0.00053 -0.00019 2.03801 R10 2.02907 -0.00007 0.00011 0.00015 0.00026 2.02933 R11 2.03240 -0.00067 -0.00010 -0.00107 -0.00117 2.03123 R12 2.49165 -0.00423 0.00036 0.00031 0.00067 2.49231 R13 2.03708 -0.00151 0.00013 -0.00162 -0.00149 2.03559 R14 2.02890 -0.00009 0.00003 0.00005 0.00009 2.02899 R15 2.03289 -0.00058 0.00014 -0.00055 -0.00040 2.03249 A1 1.89807 -0.00041 -0.00065 0.00173 0.00105 1.89913 A2 1.91023 0.00118 0.00033 0.00552 0.00584 1.91607 A3 1.95063 -0.00052 -0.00062 -0.00934 -0.00997 1.94066 A4 1.86071 0.00069 -0.00162 0.00649 0.00486 1.86557 A5 1.90771 0.00058 -0.00045 -0.00014 -0.00061 1.90711 A6 1.93396 -0.00146 0.00291 -0.00342 -0.00050 1.93345 A7 1.90292 -0.00077 0.00071 -0.00078 -0.00006 1.90286 A8 1.90604 -0.00084 0.00074 -0.00132 -0.00060 1.90545 A9 1.94883 0.00277 -0.00268 -0.00185 -0.00453 1.94431 A10 1.86614 0.00128 -0.00048 0.00605 0.00557 1.87172 A11 1.91214 -0.00113 0.00039 0.00271 0.00311 1.91525 A12 1.92577 -0.00137 0.00140 -0.00445 -0.00306 1.92271 A13 2.18550 -0.00046 0.00120 0.00251 0.00364 2.18914 A14 2.01436 0.00011 -0.00111 -0.00491 -0.00609 2.00828 A15 2.08323 0.00036 -0.00009 0.00269 0.00253 2.08576 A16 2.12890 -0.00040 0.00012 0.00040 0.00050 2.12941 A17 2.13753 -0.00146 0.00066 -0.00287 -0.00223 2.13529 A18 2.01675 0.00186 -0.00078 0.00252 0.00172 2.01847 A19 2.18541 -0.00248 0.00100 -0.00553 -0.00482 2.18059 A20 2.01353 0.00132 -0.00021 -0.00015 -0.00064 2.01289 A21 2.08422 0.00116 -0.00079 0.00538 0.00432 2.08853 A22 2.12982 -0.00058 0.00027 -0.00048 -0.00022 2.12960 A23 2.13733 -0.00137 0.00070 -0.00233 -0.00163 2.13570 A24 2.01603 0.00195 -0.00097 0.00281 0.00182 2.01785 D1 -1.23318 0.00020 -0.00511 0.02145 0.01634 -1.21684 D2 3.01668 -0.00042 -0.00535 0.01538 0.01003 3.02671 D3 0.88211 0.00005 -0.00586 0.02315 0.01728 0.89939 D4 0.79326 0.00146 -0.00723 0.03322 0.02600 0.81926 D5 -1.24007 0.00083 -0.00746 0.02715 0.01969 -1.22037 D6 2.90854 0.00130 -0.00798 0.03491 0.02694 2.93549 D7 2.94236 0.00008 -0.00372 0.02638 0.02266 2.96502 D8 0.90903 -0.00055 -0.00395 0.02031 0.01635 0.92539 D9 -1.22554 -0.00008 -0.00446 0.02808 0.02360 -1.20194 D10 -1.89629 -0.00046 0.08060 -0.01982 0.06075 -1.83554 D11 1.23746 -0.00096 0.08092 -0.06458 0.01636 1.25382 D12 2.28487 -0.00001 0.08211 -0.01591 0.06617 2.35104 D13 -0.86456 -0.00051 0.08243 -0.06067 0.02178 -0.84278 D14 0.23929 -0.00035 0.08265 -0.02172 0.06091 0.30019 D15 -2.91014 -0.00085 0.08297 -0.06649 0.01651 -2.89363 D16 2.43132 -0.00058 -0.09561 -0.17159 -0.26721 2.16411 D17 -0.69552 -0.00132 -0.08996 -0.19467 -0.28461 -0.98013 D18 -1.74194 -0.00051 -0.09620 -0.17194 -0.26815 -2.01009 D19 1.41441 -0.00125 -0.09055 -0.19501 -0.28555 1.12886 D20 0.30810 -0.00045 -0.09572 -0.16555 -0.26129 0.04682 D21 -2.81873 -0.00118 -0.09007 -0.18863 -0.27869 -3.09742 D22 -3.13011 -0.00116 0.00616 -0.03196 -0.02582 3.12726 D23 0.00636 -0.00090 0.00508 -0.01868 -0.01362 -0.00726 D24 -0.00381 -0.00039 0.00032 -0.00810 -0.00777 -0.01158 D25 3.13265 -0.00013 -0.00077 0.00518 0.00443 3.13708 D26 3.13519 -0.00064 -0.00150 -0.04120 -0.04273 3.09246 D27 -0.00635 -0.00069 -0.00330 -0.02988 -0.03321 -0.03956 D28 0.00173 -0.00012 -0.00184 0.00527 0.00346 0.00520 D29 -3.13981 -0.00018 -0.00364 0.01659 0.01299 -3.12683 Item Value Threshold Converged? Maximum Force 0.004227 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.607203 0.001800 NO RMS Displacement 0.157298 0.001200 NO Predicted change in Energy=-1.113950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286939 0.373280 -0.363086 2 6 0 0.232024 0.224834 -0.107363 3 1 0 -1.518904 -0.035532 -1.342594 4 1 0 -1.840144 -0.213000 0.361990 5 1 0 0.467116 -0.827123 0.028905 6 1 0 0.489124 0.733374 0.814233 7 6 0 1.040514 0.783510 -1.252841 8 6 0 1.968668 1.715233 -1.150825 9 1 0 0.815769 0.361248 -2.219422 10 1 0 2.520998 2.064130 -2.003122 11 1 0 2.226302 2.169866 -0.211515 12 6 0 -1.708495 1.818582 -0.315117 13 6 0 -2.367892 2.380443 0.679337 14 1 0 -1.390559 2.419359 -1.150774 15 1 0 -2.606596 3.427255 0.684558 16 1 0 -2.694044 1.824859 1.540588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547475 0.000000 3 H 1.086449 2.158550 0.000000 4 H 1.084202 2.169302 1.743644 0.000000 5 H 2.161327 1.086486 2.540060 2.410713 0.000000 6 H 2.161053 1.083537 3.045537 2.554533 1.747105 7 C 2.525270 1.509269 2.688774 3.449478 2.136773 8 C 3.608372 2.515160 3.907060 4.529209 3.179622 9 H 2.804908 2.195486 2.525265 3.747975 2.566858 10 H 4.477620 3.495184 4.600618 5.458812 4.087409 11 H 3.948868 2.787677 4.491068 4.747941 3.483459 12 C 1.506290 2.519684 2.128237 2.145491 3.442585 13 C 2.506752 3.467724 3.262808 2.665553 4.329990 14 H 2.194911 2.921887 2.465717 3.069185 3.922021 15 H 3.487953 4.352058 4.157321 3.734027 5.289359 16 H 2.776869 3.719906 3.626947 2.504219 4.394443 6 7 8 9 10 6 H 0.000000 7 C 2.139940 0.000000 8 C 2.648500 1.319085 0.000000 9 H 3.073799 1.078468 2.074693 0.000000 10 H 3.719800 2.096364 1.073875 2.419586 0.000000 11 H 2.476582 2.100581 1.074881 3.048343 1.818758 12 C 2.698637 3.083464 3.772349 3.481682 4.560511 13 C 3.300541 4.230926 4.753709 4.755591 5.585416 14 H 3.199533 2.931985 3.432230 3.200893 4.019075 15 H 4.105764 4.903501 5.218495 5.435631 5.947601 16 H 3.442599 4.778554 5.384849 5.347768 6.309658 11 12 13 14 15 11 H 0.000000 12 C 3.951805 0.000000 13 C 4.684504 1.318875 0.000000 14 H 3.745149 1.077190 2.075091 0.000000 15 H 5.073547 2.096131 1.073696 2.421373 0.000000 16 H 5.234376 2.101187 1.075547 3.048924 1.818820 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 -0.716611 0.995369 0.264731 2 6 0 0.607770 0.870013 -0.525826 3 1 0 -0.501426 1.411422 1.245020 4 1 0 -1.377941 1.693787 -0.235617 5 1 0 0.964456 1.864490 -0.779287 6 1 0 0.418384 0.349689 -1.457196 7 6 0 1.659291 0.139798 0.273537 8 6 0 2.302714 -0.943018 -0.118257 9 1 0 1.878859 0.568115 1.238642 10 1 0 3.052173 -1.411682 0.491557 11 1 0 2.117203 -1.409961 -1.068478 12 6 0 -1.381667 -0.346114 0.429155 13 6 0 -2.445499 -0.748647 -0.238423 14 1 0 -0.898329 -1.018812 1.117777 15 1 0 -2.855589 -1.733333 -0.115771 16 1 0 -2.953779 -0.118113 -0.946151 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7775613 1.9579812 1.6986562 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 217.9391146541 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.021481 -0.005989 0.005139 Ang= 2.62 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=4722988. 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) = -231.691811990 A.U. after 13 cycles NFock= 13 Conv=0.22D-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 -0.003816550 -0.002240913 -0.001361161 2 6 0.002174258 0.001566084 0.001401231 3 1 0.000355087 -0.000903048 -0.000158680 4 1 0.000275530 0.001750594 0.001777795 5 1 -0.000007164 -0.000686799 -0.002217030 6 1 -0.000176764 0.000399042 0.000015330 7 6 0.004008939 0.001443623 -0.000612619 8 6 -0.001573061 -0.001601849 0.000065248 9 1 0.000730412 -0.000003780 0.000641003 10 1 -0.001038451 -0.000400201 -0.000586894 11 1 -0.001130808 -0.001000560 0.000433231 12 6 -0.000532137 0.004597603 0.002738996 13 6 0.000832522 -0.001426630 -0.001279931 14 1 -0.000432132 -0.000319408 0.001392497 15 1 -0.000030860 -0.000112495 -0.001235218 16 1 0.000361178 -0.001061264 -0.001013800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004597603 RMS 0.001523028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760929 RMS 0.001198129 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.05D-03 DEPred=-1.11D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-01 DXNew= 2.0182D+00 2.0631D+00 Trust test= 9.42D-01 RLast= 6.88D-01 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00248 0.00336 0.01379 0.01534 Eigenvalues --- 0.02683 0.02688 0.02754 0.03029 0.04035 Eigenvalues --- 0.04265 0.05274 0.05406 0.09037 0.09404 Eigenvalues --- 0.12591 0.13339 0.15526 0.15985 0.16001 Eigenvalues --- 0.16004 0.16102 0.16355 0.21047 0.21990 Eigenvalues --- 0.22148 0.24392 0.27787 0.29452 0.34551 Eigenvalues --- 0.36781 0.37206 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37276 0.37288 0.38133 Eigenvalues --- 0.53950 0.66087 RFO step: Lambda=-9.76890188D-04 EMin= 1.41816764D-03 Quartic linear search produced a step of 0.19670. Iteration 1 RMS(Cart)= 0.08071607 RMS(Int)= 0.00347421 Iteration 2 RMS(Cart)= 0.00513210 RMS(Int)= 0.00003686 Iteration 3 RMS(Cart)= 0.00001307 RMS(Int)= 0.00003600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92430 0.00282 0.00101 0.00532 0.00633 2.93063 R2 2.05309 0.00041 -0.00023 0.00104 0.00081 2.05390 R3 2.04884 0.00010 -0.00015 -0.00037 -0.00052 2.04832 R4 2.84648 0.00157 -0.00159 -0.00296 -0.00455 2.84192 R5 2.05316 0.00039 0.00028 0.00066 0.00094 2.05410 R6 2.04759 0.00016 -0.00039 0.00015 -0.00025 2.04734 R7 2.85210 0.00000 -0.00165 -0.00214 -0.00379 2.84832 R8 2.49271 -0.00476 0.00027 -0.00373 -0.00346 2.48925 R9 2.03801 -0.00073 -0.00004 -0.00147 -0.00151 2.03650 R10 2.02933 -0.00020 0.00005 -0.00046 -0.00041 2.02892 R11 2.03123 -0.00032 -0.00023 -0.00079 -0.00102 2.03021 R12 2.49231 -0.00435 0.00013 -0.00310 -0.00297 2.48934 R13 2.03559 -0.00139 -0.00029 -0.00319 -0.00348 2.03212 R14 2.02899 -0.00011 0.00002 -0.00010 -0.00008 2.02891 R15 2.03249 -0.00037 -0.00008 -0.00114 -0.00122 2.03127 A1 1.89913 -0.00104 0.00021 -0.00012 0.00010 1.89922 A2 1.91607 0.00008 0.00115 -0.00059 0.00043 1.91650 A3 1.94066 0.00095 -0.00196 -0.00603 -0.00804 1.93262 A4 1.86557 0.00075 0.00096 0.01011 0.01109 1.87666 A5 1.90711 0.00073 -0.00012 0.01078 0.01069 1.91780 A6 1.93345 -0.00148 -0.00010 -0.01322 -0.01337 1.92009 A7 1.90286 -0.00056 -0.00001 -0.00437 -0.00438 1.89848 A8 1.90545 -0.00098 -0.00012 -0.00232 -0.00244 1.90301 A9 1.94431 0.00254 -0.00089 0.00560 0.00471 1.94902 A10 1.87172 0.00110 0.00110 0.00925 0.01036 1.88207 A11 1.91525 -0.00160 0.00061 -0.00879 -0.00818 1.90707 A12 1.92271 -0.00055 -0.00060 0.00071 0.00011 1.92282 A13 2.18914 -0.00130 0.00072 -0.00368 -0.00300 2.18614 A14 2.00828 0.00089 -0.00120 0.00107 -0.00017 2.00811 A15 2.08576 0.00042 0.00050 0.00265 0.00310 2.08887 A16 2.12941 -0.00048 0.00010 -0.00133 -0.00124 2.12816 A17 2.13529 -0.00132 -0.00044 -0.00695 -0.00740 2.12789 A18 2.01847 0.00180 0.00034 0.00834 0.00866 2.02713 A19 2.18059 -0.00167 -0.00095 -0.00674 -0.00780 2.17279 A20 2.01289 0.00134 -0.00012 0.00217 0.00193 2.01483 A21 2.08853 0.00035 0.00085 0.00586 0.00660 2.09513 A22 2.12960 -0.00048 -0.00004 -0.00152 -0.00161 2.12799 A23 2.13570 -0.00120 -0.00032 -0.00636 -0.00673 2.12897 A24 2.01785 0.00169 0.00036 0.00803 0.00834 2.02620 D1 -1.21684 0.00074 0.00321 0.02585 0.02907 -1.18778 D2 3.02671 0.00029 0.00197 0.01853 0.02050 3.04721 D3 0.89939 -0.00001 0.00340 0.01554 0.01893 0.91832 D4 0.81926 0.00108 0.00511 0.03760 0.04272 0.86198 D5 -1.22037 0.00064 0.00387 0.03028 0.03415 -1.18622 D6 2.93549 0.00034 0.00530 0.02729 0.03259 2.96808 D7 2.96502 -0.00009 0.00446 0.01631 0.02077 2.98579 D8 0.92539 -0.00053 0.00322 0.00898 0.01220 0.93759 D9 -1.20194 -0.00084 0.00464 0.00599 0.01064 -1.19130 D10 -1.83554 -0.00084 0.01195 -0.16329 -0.15139 -1.98693 D11 1.25382 -0.00027 0.00322 -0.13421 -0.13106 1.12277 D12 2.35104 -0.00062 0.01302 -0.16637 -0.15336 2.19768 D13 -0.84278 -0.00005 0.00428 -0.13729 -0.13302 -0.97581 D14 0.30019 -0.00111 0.01198 -0.17748 -0.16543 0.13477 D15 -2.89363 -0.00054 0.00325 -0.14840 -0.14509 -3.03872 D16 2.16411 -0.00035 -0.05256 -0.04908 -0.10163 2.06248 D17 -0.98013 -0.00020 -0.05598 -0.03069 -0.08668 -1.06681 D18 -2.01009 -0.00047 -0.05275 -0.05681 -0.10955 -2.11963 D19 1.12886 -0.00033 -0.05617 -0.03842 -0.09459 1.03427 D20 0.04682 -0.00043 -0.05140 -0.05038 -0.10178 -0.05496 D21 -3.09742 -0.00028 -0.05482 -0.03200 -0.08682 3.09894 D22 3.12726 0.00052 -0.00508 0.01851 0.01344 3.14070 D23 -0.00726 0.00007 -0.00268 0.00884 0.00616 -0.00110 D24 -0.01158 0.00037 -0.00153 -0.00062 -0.00215 -0.01373 D25 3.13708 -0.00008 0.00087 -0.01029 -0.00943 3.12765 D26 3.09246 0.00084 -0.00841 0.02994 0.02155 3.11400 D27 -0.03956 0.00000 -0.00653 0.00992 0.00339 -0.03617 D28 0.00520 0.00022 0.00068 -0.00018 0.00049 0.00568 D29 -3.12683 -0.00062 0.00255 -0.02021 -0.01766 3.13870 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.324348 0.001800 NO RMS Displacement 0.080854 0.001200 NO Predicted change in Energy=-6.186777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273161 0.388817 -0.336482 2 6 0 0.249891 0.198298 -0.114963 3 1 0 -1.539419 -0.016809 -1.309042 4 1 0 -1.825616 -0.167885 0.411696 5 1 0 0.458031 -0.863386 -0.009889 6 1 0 0.536200 0.685629 0.809323 7 6 0 1.052963 0.751185 -1.264412 8 6 0 1.929362 1.730782 -1.177993 9 1 0 0.859736 0.290687 -2.219385 10 1 0 2.473775 2.082887 -2.033784 11 1 0 2.140445 2.223625 -0.246995 12 6 0 -1.642523 1.845173 -0.271213 13 6 0 -2.398341 2.381850 0.664737 14 1 0 -1.218921 2.464166 -1.041787 15 1 0 -2.616000 3.433007 0.685315 16 1 0 -2.839481 1.792292 1.447828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550824 0.000000 3 H 1.086876 2.161880 0.000000 4 H 1.083925 2.172370 1.750906 0.000000 5 H 2.161412 1.086984 2.528694 2.424150 0.000000 6 H 2.162117 1.083406 3.047799 2.542591 1.754042 7 C 2.530459 1.507263 2.704117 3.455467 2.129463 8 C 3.572838 2.509814 3.886346 4.497990 3.202966 9 H 2.846788 2.192952 2.584419 3.787346 2.524900 10 H 4.448623 3.489873 4.586905 5.434254 4.103644 11 H 3.876498 2.773730 4.437216 4.677910 3.523687 12 C 1.503882 2.513532 2.134173 2.133610 3.437573 13 C 2.498129 3.519796 3.222905 2.625489 4.375561 14 H 2.192595 2.854921 2.515826 3.067310 3.866469 15 H 3.480571 4.395124 4.127677 3.696755 5.328411 16 H 2.758054 3.811476 3.544480 2.437988 4.477851 6 7 8 9 10 6 H 0.000000 7 C 2.138158 0.000000 8 C 2.642474 1.317252 0.000000 9 H 3.071437 1.077668 2.074240 0.000000 10 H 3.713460 2.093817 1.073658 2.418999 0.000000 11 H 2.460659 2.094239 1.074341 3.044140 1.823055 12 C 2.694241 3.073907 3.686964 3.531728 4.484092 13 C 3.392580 4.276936 4.748532 4.827648 5.577536 14 H 3.109703 2.854002 3.235443 3.229794 3.842583 15 H 4.183279 4.945189 5.199019 5.512912 5.926393 16 H 3.609378 4.857085 5.444316 5.421021 6.358990 11 12 13 14 15 11 H 0.000000 12 C 3.801929 0.000000 13 C 4.632156 1.317302 0.000000 14 H 3.460477 1.075349 2.076061 0.000000 15 H 4.995556 2.093757 1.073653 2.423502 0.000000 16 H 5.278081 2.095377 1.074902 3.045622 1.822996 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 -0.708037 0.979129 0.271806 2 6 0 0.631632 0.901266 -0.505549 3 1 0 -0.513567 1.369813 1.267220 4 1 0 -1.380828 1.669344 -0.224026 5 1 0 0.984437 1.911481 -0.696673 6 1 0 0.457664 0.423949 -1.462457 7 6 0 1.681340 0.146009 0.268752 8 6 0 2.259808 -0.970298 -0.124167 9 1 0 1.946189 0.578255 1.219745 10 1 0 3.004034 -1.464419 0.471412 11 1 0 2.013893 -1.438927 -1.059111 12 6 0 -1.345621 -0.379285 0.371095 13 6 0 -2.481109 -0.714406 -0.206526 14 1 0 -0.793618 -1.108445 0.936776 15 1 0 -2.886990 -1.705319 -0.128540 16 1 0 -3.059297 -0.010222 -0.776822 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8487836 1.9718272 1.6934158 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 218.2474140732 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= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.011582 -0.002804 0.004285 Ang= -1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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) = -231.692473339 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000394058 -0.000896345 -0.000789914 2 6 0.000983691 -0.001053845 0.001377393 3 1 -0.000016011 -0.000298839 0.000076236 4 1 0.000542727 -0.000026508 0.000643633 5 1 0.000049120 0.000042682 -0.000500831 6 1 -0.000026879 -0.000225182 0.000297457 7 6 0.000984311 0.000878176 -0.001486052 8 6 -0.000622594 -0.000494045 -0.000064852 9 1 0.000839081 -0.000151208 0.000093559 10 1 -0.000448023 -0.000165913 -0.000182145 11 1 0.000028886 -0.000509475 0.000383211 12 6 -0.002280031 0.002934989 0.001007358 13 6 -0.000269574 -0.000156417 -0.001346109 14 1 -0.000002293 0.000400867 0.000712046 15 1 0.000158528 -0.000085268 -0.000329761 16 1 0.000473118 -0.000193668 0.000108772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934989 RMS 0.000797983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003292486 RMS 0.000790492 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 Update second derivatives using D2CorX and points 7 8 DE= -6.61D-04 DEPred=-6.19D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 3.3941D+00 1.3250D+00 Trust test= 1.07D+00 RLast= 4.42D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00223 0.00322 0.01369 0.01561 Eigenvalues --- 0.02683 0.02695 0.02838 0.03041 0.04103 Eigenvalues --- 0.04213 0.05402 0.05493 0.09015 0.09306 Eigenvalues --- 0.12655 0.13488 0.15496 0.15997 0.16003 Eigenvalues --- 0.16007 0.16103 0.16341 0.21125 0.22069 Eigenvalues --- 0.22963 0.24304 0.28187 0.29645 0.35101 Eigenvalues --- 0.36768 0.37202 0.37225 0.37230 0.37230 Eigenvalues --- 0.37234 0.37237 0.37275 0.37294 0.37791 Eigenvalues --- 0.53951 0.60534 RFO step: Lambda=-2.76126639D-04 EMin= 1.43962537D-03 Quartic linear search produced a step of 0.29319. Iteration 1 RMS(Cart)= 0.05739842 RMS(Int)= 0.00149465 Iteration 2 RMS(Cart)= 0.00220573 RMS(Int)= 0.00002034 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00002024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93063 0.00195 0.00186 0.00373 0.00559 2.93622 R2 2.05390 0.00005 0.00024 -0.00010 0.00014 2.05404 R3 2.04832 0.00018 -0.00015 0.00019 0.00004 2.04836 R4 2.84192 0.00329 -0.00133 0.00984 0.00851 2.85043 R5 2.05410 -0.00008 0.00028 -0.00059 -0.00031 2.05379 R6 2.04734 0.00015 -0.00007 0.00023 0.00016 2.04750 R7 2.84832 0.00121 -0.00111 0.00509 0.00398 2.85229 R8 2.48925 -0.00155 -0.00102 0.00020 -0.00082 2.48843 R9 2.03650 -0.00017 -0.00044 -0.00012 -0.00056 2.03594 R10 2.02892 -0.00014 -0.00012 -0.00048 -0.00060 2.02832 R11 2.03021 0.00010 -0.00030 0.00054 0.00024 2.03045 R12 2.48934 -0.00150 -0.00087 0.00010 -0.00077 2.48856 R13 2.03212 -0.00028 -0.00102 -0.00003 -0.00105 2.03106 R14 2.02891 -0.00012 -0.00002 -0.00039 -0.00042 2.02849 R15 2.03127 -0.00001 -0.00036 0.00001 -0.00035 2.03092 A1 1.89922 -0.00101 0.00003 -0.00271 -0.00272 1.89650 A2 1.91650 -0.00134 0.00013 -0.00972 -0.00962 1.90689 A3 1.93262 0.00329 -0.00236 0.01481 0.01244 1.94505 A4 1.87666 0.00060 0.00325 -0.00118 0.00206 1.87871 A5 1.91780 -0.00075 0.00313 -0.00186 0.00127 1.91906 A6 1.92009 -0.00088 -0.00392 0.00010 -0.00380 1.91629 A7 1.89848 -0.00017 -0.00128 -0.00296 -0.00425 1.89424 A8 1.90301 -0.00027 -0.00071 0.00133 0.00060 1.90361 A9 1.94902 0.00082 0.00138 0.00144 0.00281 1.95183 A10 1.88207 0.00015 0.00304 -0.00175 0.00130 1.88337 A11 1.90707 -0.00057 -0.00240 -0.00165 -0.00405 1.90302 A12 1.92282 0.00002 0.00003 0.00341 0.00343 1.92626 A13 2.18614 -0.00073 -0.00088 -0.00331 -0.00425 2.18189 A14 2.00811 0.00080 -0.00005 0.00415 0.00404 2.01215 A15 2.08887 -0.00007 0.00091 -0.00060 0.00026 2.08912 A16 2.12816 -0.00027 -0.00036 -0.00137 -0.00175 2.12641 A17 2.12789 -0.00033 -0.00217 -0.00102 -0.00320 2.12469 A18 2.02713 0.00060 0.00254 0.00239 0.00492 2.03205 A19 2.17279 0.00017 -0.00229 0.00146 -0.00085 2.17194 A20 2.01483 0.00053 0.00057 0.00135 0.00190 2.01672 A21 2.09513 -0.00070 0.00193 -0.00287 -0.00095 2.09418 A22 2.12799 -0.00026 -0.00047 -0.00133 -0.00185 2.12614 A23 2.12897 -0.00019 -0.00197 -0.00020 -0.00223 2.12674 A24 2.02620 0.00045 0.00245 0.00169 0.00408 2.03028 D1 -1.18778 0.00049 0.00852 0.01180 0.02031 -1.16746 D2 3.04721 0.00056 0.00601 0.01482 0.02082 3.06803 D3 0.91832 0.00018 0.00555 0.00868 0.01422 0.93254 D4 0.86198 -0.00015 0.01253 0.00325 0.01579 0.87777 D5 -1.18622 -0.00008 0.01001 0.00627 0.01630 -1.16992 D6 2.96808 -0.00046 0.00955 0.00013 0.00970 2.97777 D7 2.98579 0.00001 0.00609 0.00662 0.01270 2.99849 D8 0.93759 0.00008 0.00358 0.00964 0.01321 0.95079 D9 -1.19130 -0.00030 0.00312 0.00350 0.00661 -1.18470 D10 -1.98693 -0.00014 -0.04439 -0.06980 -0.11419 -2.10112 D11 1.12277 -0.00003 -0.03842 -0.07210 -0.11053 1.01224 D12 2.19768 -0.00050 -0.04496 -0.07468 -0.11966 2.07802 D13 -0.97581 -0.00039 -0.03900 -0.07698 -0.11600 -1.09181 D14 0.13477 -0.00024 -0.04850 -0.07217 -0.12065 0.01412 D15 -3.03872 -0.00014 -0.04254 -0.07447 -0.11699 3.12748 D16 2.06248 0.00013 -0.02980 0.03071 0.00093 2.06341 D17 -1.06681 -0.00007 -0.02541 0.00750 -0.01792 -1.08472 D18 -2.11963 0.00006 -0.03212 0.02682 -0.00528 -2.12492 D19 1.03427 -0.00014 -0.02773 0.00361 -0.02413 1.01014 D20 -0.05496 -0.00009 -0.02984 0.02572 -0.00412 -0.05908 D21 3.09894 -0.00029 -0.02546 0.00250 -0.02297 3.07597 D22 3.14070 0.00011 0.00394 -0.01019 -0.00623 3.13447 D23 -0.00110 0.00026 0.00181 0.00175 0.00357 0.00247 D24 -0.01373 0.00032 -0.00063 0.01405 0.01341 -0.00032 D25 3.12765 0.00048 -0.00276 0.02599 0.02321 -3.13232 D26 3.11400 0.00013 0.00632 -0.00256 0.00376 3.11776 D27 -0.03617 0.00042 0.00100 0.01977 0.02077 -0.01540 D28 0.00568 0.00000 0.00014 -0.00024 -0.00010 0.00558 D29 3.13870 0.00029 -0.00518 0.02209 0.01691 -3.12758 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000790 0.000300 NO Maximum Displacement 0.223938 0.001800 NO RMS Displacement 0.057053 0.001200 NO Predicted change in Energy=-1.912496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259916 0.405163 -0.306937 2 6 0 0.268594 0.196864 -0.121171 3 1 0 -1.552100 -0.003961 -1.270632 4 1 0 -1.791698 -0.147134 0.459299 5 1 0 0.464101 -0.868791 -0.035561 6 1 0 0.580286 0.668114 0.803339 7 6 0 1.055885 0.749927 -1.284136 8 6 0 1.944815 1.718001 -1.202573 9 1 0 0.853576 0.289943 -2.237139 10 1 0 2.481173 2.068163 -2.063834 11 1 0 2.178142 2.193770 -0.267863 12 6 0 -1.630318 1.865541 -0.234013 13 6 0 -2.463844 2.379460 0.646513 14 1 0 -1.142586 2.503700 -0.948190 15 1 0 -2.681186 3.430303 0.673863 16 1 0 -2.957984 1.771252 1.381989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553782 0.000000 3 H 1.086951 2.162525 0.000000 4 H 1.083947 2.167967 1.752304 0.000000 5 H 2.160749 1.086818 2.517617 2.419567 0.000000 6 H 2.165225 1.083488 3.049608 2.531659 1.754802 7 C 2.537068 1.509368 2.714795 3.457312 2.128237 8 C 3.577151 2.508586 3.898486 4.494672 3.200925 9 H 2.864577 2.197314 2.609174 3.802537 2.518193 10 H 4.455110 3.488726 4.603276 5.434258 4.099777 11 H 3.875678 2.766861 4.444127 4.665642 3.517268 12 C 1.508384 2.530431 2.139097 2.134850 3.450007 13 C 2.501272 3.580402 3.191774 2.621165 4.425972 14 H 2.197460 2.827876 2.561256 3.070715 3.845521 15 H 3.483310 4.448416 4.104883 3.692598 5.373856 16 H 2.757191 3.892171 3.487734 2.427300 4.548620 6 7 8 9 10 6 H 0.000000 7 C 2.142531 0.000000 8 C 2.643461 1.316821 0.000000 9 H 3.076070 1.077371 2.073759 0.000000 10 H 3.714053 2.092158 1.073343 2.416852 0.000000 11 H 2.455248 2.092117 1.074467 3.042544 1.825683 12 C 2.719688 3.092416 3.706946 3.558757 4.504848 13 C 3.495716 4.332583 4.826274 4.866909 5.647661 14 H 3.066842 2.832288 3.195947 3.247579 3.816541 15 H 4.275939 4.998387 5.277582 5.552507 6.000030 16 H 3.751147 4.925695 5.542583 5.460801 6.445640 11 12 13 14 15 11 H 0.000000 12 C 3.822727 0.000000 13 C 4.734828 1.316892 0.000000 14 H 3.403841 1.074792 2.074665 0.000000 15 H 5.101855 2.092138 1.073432 2.420111 0.000000 16 H 5.411129 2.093573 1.074717 3.043334 1.824968 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 -0.706467 0.960465 0.262519 2 6 0 0.654381 0.910766 -0.485721 3 1 0 -0.536743 1.335413 1.268536 4 1 0 -1.366049 1.657819 -0.241059 5 1 0 1.006640 1.928744 -0.629970 6 1 0 0.504845 0.468268 -1.463362 7 6 0 1.692634 0.135630 0.288479 8 6 0 2.283074 -0.964000 -0.131297 9 1 0 1.949931 0.545519 1.251038 10 1 0 3.021042 -1.471530 0.460210 11 1 0 2.057672 -1.396312 -1.088783 12 6 0 -1.352642 -0.401167 0.322842 13 6 0 -2.535013 -0.687489 -0.181364 14 1 0 -0.768947 -1.170798 0.794167 15 1 0 -2.945992 -1.677964 -0.133301 16 1 0 -3.138198 0.055607 -0.670233 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0173306 1.9290142 1.6604621 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 217.6802380548 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009552 0.000528 0.001637 Ang= -1.11 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=4722941. 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) = -231.692639574 A.U. after 11 cycles NFock= 11 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 0.000718344 0.000172143 0.000006604 2 6 -0.000519972 -0.000027353 -0.000367933 3 1 -0.000145825 0.000083019 -0.000046846 4 1 -0.000333554 -0.000106673 0.000036596 5 1 -0.000060785 0.000046913 -0.000025614 6 1 0.000264564 -0.000000385 -0.000006858 7 6 0.001091014 -0.000372500 0.000358201 8 6 -0.000231981 -0.000613111 0.000046653 9 1 -0.000262056 0.000335131 0.000004812 10 1 -0.000095919 0.000206986 -0.000054695 11 1 -0.000126436 0.000227405 -0.000100266 12 6 -0.000502427 0.000155490 0.001017314 13 6 0.001042785 -0.000251785 -0.000246042 14 1 -0.000220407 0.000124558 -0.000312383 15 1 -0.000310448 -0.000051715 -0.000254820 16 1 -0.000306896 0.000071878 -0.000054723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091014 RMS 0.000363348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816573 RMS 0.000225583 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 8 9 DE= -1.66D-04 DEPred=-1.91D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 3.3941D+00 8.8406D-01 Trust test= 8.69D-01 RLast= 2.95D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00156 0.00234 0.00313 0.01370 0.01657 Eigenvalues --- 0.02671 0.02686 0.02859 0.03306 0.04058 Eigenvalues --- 0.04192 0.05382 0.05482 0.09067 0.09494 Eigenvalues --- 0.12731 0.13448 0.15591 0.15994 0.15999 Eigenvalues --- 0.16009 0.16093 0.16372 0.21222 0.22037 Eigenvalues --- 0.22522 0.23732 0.28202 0.29561 0.33764 Eigenvalues --- 0.36776 0.37211 0.37223 0.37230 0.37230 Eigenvalues --- 0.37233 0.37244 0.37278 0.37282 0.37714 Eigenvalues --- 0.53960 0.58630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.17703275D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94811 0.05189 Iteration 1 RMS(Cart)= 0.01403754 RMS(Int)= 0.00009355 Iteration 2 RMS(Cart)= 0.00014023 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93622 0.00007 -0.00029 0.00111 0.00082 2.93704 R2 2.05404 0.00005 -0.00001 0.00032 0.00031 2.05435 R3 2.04836 0.00024 0.00000 0.00087 0.00087 2.04923 R4 2.85043 0.00013 -0.00044 0.00157 0.00113 2.85156 R5 2.05379 -0.00006 0.00002 -0.00002 0.00000 2.05379 R6 2.04750 0.00007 -0.00001 0.00041 0.00040 2.04790 R7 2.85229 -0.00008 -0.00021 -0.00011 -0.00032 2.85197 R8 2.48843 -0.00044 0.00004 -0.00086 -0.00082 2.48761 R9 2.03594 -0.00010 0.00003 -0.00007 -0.00004 2.03590 R10 2.02832 0.00006 0.00003 0.00013 0.00016 2.02849 R11 2.03045 -0.00001 -0.00001 0.00016 0.00015 2.03060 R12 2.48856 -0.00073 0.00004 -0.00141 -0.00137 2.48719 R13 2.03106 0.00018 0.00005 0.00057 0.00063 2.03169 R14 2.02849 0.00001 0.00002 0.00000 0.00002 2.02852 R15 2.03092 0.00006 0.00002 0.00027 0.00029 2.03121 A1 1.89650 -0.00014 0.00014 -0.00098 -0.00083 1.89568 A2 1.90689 -0.00005 0.00050 -0.00067 -0.00018 1.90670 A3 1.94505 0.00082 -0.00065 0.00727 0.00662 1.95168 A4 1.87871 0.00003 -0.00011 -0.00227 -0.00238 1.87634 A5 1.91906 -0.00038 -0.00007 -0.00347 -0.00354 1.91553 A6 1.91629 -0.00030 0.00020 -0.00021 -0.00003 1.91626 A7 1.89424 -0.00015 0.00022 -0.00166 -0.00144 1.89280 A8 1.90361 0.00013 -0.00003 0.00197 0.00194 1.90555 A9 1.95183 0.00029 -0.00015 0.00134 0.00119 1.95302 A10 1.88337 0.00002 -0.00007 -0.00112 -0.00119 1.88218 A11 1.90302 -0.00004 0.00021 -0.00018 0.00003 1.90305 A12 1.92626 -0.00025 -0.00018 -0.00046 -0.00064 1.92561 A13 2.18189 0.00011 0.00022 0.00081 0.00098 2.18288 A14 2.01215 -0.00003 -0.00021 -0.00040 -0.00066 2.01149 A15 2.08912 -0.00008 -0.00001 -0.00031 -0.00037 2.08875 A16 2.12641 0.00002 0.00009 0.00028 0.00035 2.12676 A17 2.12469 0.00009 0.00017 0.00077 0.00092 2.12560 A18 2.03205 -0.00011 -0.00026 -0.00096 -0.00123 2.03082 A19 2.17194 0.00031 0.00004 0.00246 0.00246 2.17440 A20 2.01672 -0.00006 -0.00010 -0.00074 -0.00088 2.01584 A21 2.09418 -0.00024 0.00005 -0.00131 -0.00130 2.09288 A22 2.12614 -0.00012 0.00010 -0.00055 -0.00047 2.12566 A23 2.12674 0.00024 0.00012 0.00190 0.00199 2.12873 A24 2.03028 -0.00012 -0.00021 -0.00126 -0.00150 2.02878 D1 -1.16746 0.00001 -0.00105 0.00480 0.00374 -1.16372 D2 3.06803 0.00000 -0.00108 0.00598 0.00490 3.07293 D3 0.93254 0.00003 -0.00074 0.00430 0.00357 0.93611 D4 0.87777 -0.00006 -0.00082 0.00115 0.00033 0.87810 D5 -1.16992 -0.00007 -0.00085 0.00233 0.00149 -1.16844 D6 2.97777 -0.00004 -0.00050 0.00066 0.00015 2.97793 D7 2.99849 0.00005 -0.00066 0.00516 0.00450 3.00299 D8 0.95079 0.00004 -0.00069 0.00634 0.00566 0.95645 D9 -1.18470 0.00008 -0.00034 0.00467 0.00433 -1.18037 D10 -2.10112 -0.00018 0.00592 -0.01684 -0.01092 -2.11204 D11 1.01224 0.00010 0.00573 0.00000 0.00573 1.01797 D12 2.07802 -0.00029 0.00621 -0.01804 -0.01183 2.06619 D13 -1.09181 -0.00001 0.00602 -0.00120 0.00483 -1.08698 D14 0.01412 0.00008 0.00626 -0.01304 -0.00679 0.00734 D15 3.12748 0.00037 0.00607 0.00380 0.00987 3.13735 D16 2.06341 -0.00011 -0.00005 -0.03449 -0.03454 2.02886 D17 -1.08472 0.00020 0.00093 -0.01583 -0.01490 -1.09963 D18 -2.12492 -0.00014 0.00027 -0.03585 -0.03557 -2.16049 D19 1.01014 0.00017 0.00125 -0.01718 -0.01593 0.99421 D20 -0.05908 -0.00030 0.00021 -0.03760 -0.03739 -0.09647 D21 3.07597 0.00001 0.00119 -0.01894 -0.01775 3.05822 D22 3.13447 0.00035 0.00032 0.01613 0.01645 -3.13227 D23 0.00247 -0.00006 -0.00019 0.00568 0.00550 0.00797 D24 -0.00032 0.00003 -0.00070 -0.00330 -0.00399 -0.00432 D25 -3.13232 -0.00039 -0.00120 -0.01374 -0.01495 3.13592 D26 3.11776 0.00050 -0.00019 0.01933 0.01914 3.13690 D27 -0.01540 -0.00007 -0.00108 0.00642 0.00534 -0.01006 D28 0.00558 0.00020 0.00001 0.00178 0.00178 0.00736 D29 -3.12758 -0.00037 -0.00088 -0.01114 -0.01202 -3.13960 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.045247 0.001800 NO RMS Displacement 0.014035 0.001200 NO Predicted change in Energy=-3.036582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254779 0.408070 -0.303657 2 6 0 0.272582 0.184874 -0.122150 3 1 0 -1.552154 0.004846 -1.268436 4 1 0 -1.790114 -0.145109 0.460113 5 1 0 0.457276 -0.883338 -0.044805 6 1 0 0.591877 0.645053 0.805585 7 6 0 1.064105 0.738601 -1.281700 8 6 0 1.935253 1.722258 -1.201738 9 1 0 0.866750 0.277047 -2.234959 10 1 0 2.464632 2.081640 -2.063626 11 1 0 2.154198 2.210108 -0.269689 12 6 0 -1.621061 1.869918 -0.227113 13 6 0 -2.459582 2.385222 0.646748 14 1 0 -1.136411 2.506713 -0.945097 15 1 0 -2.684874 3.434625 0.663507 16 1 0 -2.960758 1.779787 1.379969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554217 0.000000 3 H 1.087116 2.162416 0.000000 4 H 1.084405 2.168555 1.751283 0.000000 5 H 2.160063 1.086817 2.514747 2.418819 0.000000 6 H 2.167191 1.083700 3.050951 2.533296 1.754212 7 C 2.538315 1.509198 2.717238 3.458528 2.128106 8 C 3.565100 2.508692 3.887925 4.486331 3.211236 9 H 2.871929 2.196701 2.619037 3.807959 2.512158 10 H 4.442110 3.488859 4.591293 5.424991 4.110500 11 H 3.856114 2.768361 4.426931 4.651586 3.535467 12 C 1.508980 2.536981 2.137193 2.135695 3.454438 13 C 2.502788 3.591303 3.187090 2.624042 4.435064 14 H 2.197671 2.837858 2.556703 3.071498 3.852637 15 H 3.484338 4.463707 4.096198 3.695464 5.386985 16 H 2.761624 3.905713 3.485488 2.433468 4.561268 6 7 8 9 10 6 H 0.000000 7 C 2.142081 0.000000 8 C 2.644688 1.316386 0.000000 9 H 3.075044 1.077351 2.073133 0.000000 10 H 3.715288 2.092042 1.073429 2.416431 0.000000 11 H 2.458955 2.092320 1.074547 3.042456 1.825126 12 C 2.732006 3.098734 3.690402 3.571819 4.484472 13 C 3.516365 4.341272 4.813627 4.879869 5.629047 14 H 3.085068 2.842850 3.180622 3.263098 3.794641 15 H 4.305693 5.010710 5.268483 5.566456 5.982076 16 H 3.773427 4.936403 5.535291 5.475011 6.433065 11 12 13 14 15 11 H 0.000000 12 C 3.790794 0.000000 13 C 4.707174 1.316164 0.000000 14 H 3.372278 1.075125 2.073527 0.000000 15 H 5.078081 2.091222 1.073444 2.417926 0.000000 16 H 5.391597 2.094188 1.074869 3.043451 1.824258 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 -0.700779 0.958781 0.263912 2 6 0 0.662494 0.920237 -0.481469 3 1 0 -0.533775 1.324379 1.273995 4 1 0 -1.359966 1.662146 -0.232761 5 1 0 1.012836 1.940897 -0.610642 6 1 0 0.517831 0.491719 -1.466279 7 6 0 1.700613 0.136615 0.283989 8 6 0 2.267102 -0.976313 -0.132371 9 1 0 1.965675 0.542505 1.246112 10 1 0 2.995545 -1.497078 0.459595 11 1 0 2.024284 -1.413654 -1.083382 12 6 0 -1.350782 -0.402064 0.315094 13 6 0 -2.537298 -0.682376 -0.180781 14 1 0 -0.771090 -1.174403 0.787687 15 1 0 -2.955602 -1.669274 -0.123014 16 1 0 -3.143834 0.063486 -0.661559 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9827020 1.9345388 1.6605893 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 217.6556192393 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001823 -0.000290 0.001805 Ang= -0.30 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=4722969. 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) = -231.692654621 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000455285 0.000024404 0.000207942 2 6 -0.000002261 -0.000160448 0.000185784 3 1 -0.000032321 0.000127310 -0.000060048 4 1 -0.000048388 0.000118531 0.000020113 5 1 -0.000109209 0.000073469 0.000044735 6 1 -0.000023475 0.000085402 -0.000091877 7 6 -0.000669055 0.000254940 -0.000249058 8 6 -0.000061587 0.000269056 0.000094575 9 1 0.000207389 -0.000073787 0.000062854 10 1 0.000117739 -0.000128638 -0.000004841 11 1 0.000096962 -0.000157728 0.000002658 12 6 0.000066318 -0.000380934 -0.000522843 13 6 -0.000322447 -0.000143030 0.000073317 14 1 0.000075976 0.000016697 0.000135758 15 1 0.000143230 0.000056742 0.000065129 16 1 0.000105845 0.000018014 0.000035803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669055 RMS 0.000192544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453903 RMS 0.000121452 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 8 9 10 DE= -1.50D-05 DEPred=-3.04D-05 R= 4.96D-01 Trust test= 4.96D-01 RLast= 8.01D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00164 0.00237 0.00326 0.01354 0.01796 Eigenvalues --- 0.02650 0.02706 0.02852 0.03973 0.04091 Eigenvalues --- 0.04166 0.05370 0.05498 0.09130 0.09490 Eigenvalues --- 0.12675 0.13394 0.15608 0.15922 0.16000 Eigenvalues --- 0.16011 0.16097 0.16464 0.21259 0.21633 Eigenvalues --- 0.22099 0.23592 0.28207 0.29611 0.34974 Eigenvalues --- 0.36780 0.37178 0.37223 0.37229 0.37230 Eigenvalues --- 0.37233 0.37237 0.37280 0.37307 0.37729 Eigenvalues --- 0.53955 0.58460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.92213271D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66381 0.33000 0.00619 Iteration 1 RMS(Cart)= 0.00908511 RMS(Int)= 0.00004189 Iteration 2 RMS(Cart)= 0.00006436 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93704 -0.00045 -0.00031 -0.00093 -0.00124 2.93580 R2 2.05435 0.00001 -0.00011 0.00010 0.00000 2.05435 R3 2.04923 -0.00002 -0.00029 0.00022 -0.00007 2.04916 R4 2.85156 -0.00045 -0.00043 -0.00075 -0.00118 2.85037 R5 2.05379 -0.00009 0.00000 -0.00019 -0.00019 2.05360 R6 2.04790 -0.00005 -0.00014 0.00001 -0.00013 2.04777 R7 2.85197 -0.00003 0.00008 0.00002 0.00010 2.85207 R8 2.48761 0.00009 0.00028 -0.00027 0.00001 2.48762 R9 2.03590 -0.00006 0.00002 -0.00023 -0.00022 2.03568 R10 2.02849 0.00002 -0.00005 0.00009 0.00004 2.02852 R11 2.03060 -0.00005 -0.00005 -0.00009 -0.00014 2.03046 R12 2.48719 0.00014 0.00047 -0.00043 0.00004 2.48723 R13 2.03169 -0.00005 -0.00020 0.00009 -0.00011 2.03158 R14 2.02852 0.00003 -0.00001 0.00005 0.00004 2.02856 R15 2.03121 -0.00004 -0.00009 -0.00001 -0.00010 2.03111 A1 1.89568 0.00007 0.00029 0.00023 0.00052 1.89620 A2 1.90670 0.00009 0.00012 0.00108 0.00120 1.90791 A3 1.95168 -0.00007 -0.00230 0.00152 -0.00078 1.95090 A4 1.87634 0.00003 0.00079 -0.00005 0.00073 1.87707 A5 1.91553 -0.00005 0.00118 -0.00176 -0.00058 1.91495 A6 1.91626 -0.00006 0.00003 -0.00105 -0.00102 1.91524 A7 1.89280 -0.00004 0.00051 -0.00066 -0.00015 1.89264 A8 1.90555 0.00008 -0.00066 0.00068 0.00003 1.90558 A9 1.95302 -0.00020 -0.00042 0.00003 -0.00038 1.95264 A10 1.88218 0.00001 0.00039 0.00033 0.00072 1.88289 A11 1.90305 0.00016 0.00002 0.00061 0.00063 1.90367 A12 1.92561 0.00000 0.00019 -0.00098 -0.00078 1.92483 A13 2.18288 -0.00014 -0.00030 -0.00033 -0.00062 2.18225 A14 2.01149 0.00014 0.00020 0.00058 0.00079 2.01228 A15 2.08875 0.00001 0.00012 -0.00024 -0.00011 2.08864 A16 2.12676 -0.00002 -0.00011 -0.00009 -0.00020 2.12657 A17 2.12560 -0.00002 -0.00029 0.00008 -0.00020 2.12540 A18 2.03082 0.00004 0.00038 0.00001 0.00040 2.03121 A19 2.17440 -0.00022 -0.00082 -0.00014 -0.00095 2.17346 A20 2.01584 0.00014 0.00028 0.00044 0.00073 2.01658 A21 2.09288 0.00008 0.00044 -0.00028 0.00017 2.09305 A22 2.12566 -0.00005 0.00017 -0.00051 -0.00033 2.12533 A23 2.12873 0.00000 -0.00066 0.00052 -0.00012 2.12861 A24 2.02878 0.00005 0.00048 -0.00002 0.00047 2.02925 D1 -1.16372 -0.00007 -0.00138 0.00000 -0.00138 -1.16510 D2 3.07293 -0.00010 -0.00178 -0.00040 -0.00217 3.07076 D3 0.93611 -0.00003 -0.00129 0.00034 -0.00094 0.93516 D4 0.87810 0.00005 -0.00021 0.00066 0.00046 0.87856 D5 -1.16844 0.00002 -0.00060 0.00027 -0.00033 -1.16877 D6 2.97793 0.00009 -0.00011 0.00101 0.00090 2.97882 D7 3.00299 -0.00001 -0.00159 0.00108 -0.00052 3.00248 D8 0.95645 -0.00004 -0.00198 0.00068 -0.00130 0.95515 D9 -1.18037 0.00003 -0.00150 0.00142 -0.00007 -1.18044 D10 -2.11204 0.00005 0.00438 -0.00355 0.00083 -2.11121 D11 1.01797 -0.00007 -0.00124 -0.00180 -0.00304 1.01493 D12 2.06619 0.00005 0.00472 -0.00364 0.00107 2.06727 D13 -1.08698 -0.00008 -0.00090 -0.00189 -0.00280 -1.08978 D14 0.00734 0.00008 0.00303 -0.00189 0.00114 0.00847 D15 3.13735 -0.00004 -0.00259 -0.00014 -0.00274 3.13461 D16 2.02886 0.00014 0.01161 0.00855 0.02016 2.04902 D17 -1.09963 -0.00004 0.00512 0.00713 0.01225 -1.08738 D18 -2.16049 0.00007 0.01199 0.00815 0.02014 -2.14035 D19 0.99421 -0.00012 0.00551 0.00673 0.01224 1.00644 D20 -0.09647 0.00017 0.01259 0.00834 0.02093 -0.07554 D21 3.05822 -0.00001 0.00611 0.00692 0.01303 3.07125 D22 -3.13227 -0.00024 -0.00549 -0.00203 -0.00752 -3.13979 D23 0.00797 0.00005 -0.00187 -0.00022 -0.00209 0.00587 D24 -0.00432 -0.00005 0.00126 -0.00055 0.00071 -0.00360 D25 3.13592 0.00025 0.00488 0.00126 0.00614 -3.14113 D26 3.13690 -0.00020 -0.00646 0.00238 -0.00407 3.13282 D27 -0.01006 0.00003 -0.00192 0.00040 -0.00152 -0.01158 D28 0.00736 -0.00007 -0.00060 0.00055 -0.00005 0.00732 D29 -3.13960 0.00015 0.00394 -0.00142 0.00251 -3.13709 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.037097 0.001800 NO RMS Displacement 0.009087 0.001200 NO Predicted change in Energy=-6.765166D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255548 0.407861 -0.302525 2 6 0 0.272134 0.190794 -0.121927 3 1 0 -1.552624 0.002449 -1.266477 4 1 0 -1.789260 -0.144443 0.462961 5 1 0 0.460610 -0.876463 -0.041980 6 1 0 0.590755 0.655213 0.803846 7 6 0 1.060149 0.745092 -1.283661 8 6 0 1.943230 1.717933 -1.202231 9 1 0 0.855405 0.289275 -2.237993 10 1 0 2.474566 2.074125 -2.064265 11 1 0 2.173829 2.196052 -0.268040 12 6 0 -1.625890 1.868174 -0.228616 13 6 0 -2.464625 2.381802 0.646055 14 1 0 -1.141962 2.505989 -0.946094 15 1 0 -2.690602 3.431064 0.663751 16 1 0 -2.963224 1.775398 1.380153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553559 0.000000 3 H 1.087114 2.162223 0.000000 4 H 1.084369 2.168829 1.751722 0.000000 5 H 2.159298 1.086716 2.514953 2.419242 0.000000 6 H 2.166581 1.083633 3.050641 2.533796 1.754534 7 C 2.537480 1.509251 2.716320 3.458481 2.128534 8 C 3.571826 2.508341 3.894612 4.491413 3.205501 9 H 2.866396 2.197189 2.612416 3.804933 2.517396 10 H 4.449035 3.488598 4.598539 5.430389 4.105073 11 H 3.867744 2.767464 4.437930 4.660295 3.525134 12 C 1.508353 2.535247 2.136224 2.134384 3.452730 13 C 2.501622 3.588894 3.186039 2.621364 4.432457 14 H 2.197549 2.835321 2.557146 3.070703 3.850537 15 H 3.483220 4.460319 4.095873 3.692828 5.383584 16 H 2.760021 3.903173 3.483934 2.430066 4.558231 6 7 8 9 10 6 H 0.000000 7 C 2.141517 0.000000 8 C 2.642519 1.316390 0.000000 9 H 3.075180 1.077236 2.072975 0.000000 10 H 3.713235 2.091948 1.073449 2.416102 0.000000 11 H 2.455453 2.092142 1.074471 3.042163 1.825304 12 C 2.729609 3.096649 3.702582 3.561929 4.497305 13 C 3.513026 4.338969 4.825564 4.870216 5.642349 14 H 3.080579 2.839718 3.194534 3.251507 3.809998 15 H 4.300265 5.007493 5.281014 5.555639 5.996858 16 H 3.770638 4.934062 5.544845 5.466395 6.443820 11 12 13 14 15 11 H 0.000000 12 C 3.814042 0.000000 13 C 4.731314 1.316184 0.000000 14 H 3.398571 1.075066 2.073596 0.000000 15 H 5.104525 2.091066 1.073467 2.417779 0.000000 16 H 5.411359 2.094089 1.074815 3.043384 1.824496 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 -0.703637 0.957805 0.261938 2 6 0 0.659890 0.916243 -0.481441 3 1 0 -0.538062 1.325834 1.271372 4 1 0 -1.363232 1.658746 -0.237533 5 1 0 1.010363 1.936314 -0.614015 6 1 0 0.516449 0.483300 -1.464419 7 6 0 1.696503 0.134739 0.288313 8 6 0 2.278308 -0.968252 -0.133345 9 1 0 1.952261 0.536708 1.254464 10 1 0 3.009780 -1.484678 0.458723 11 1 0 2.049115 -1.398371 -1.090924 12 6 0 -1.353059 -0.402498 0.316331 13 6 0 -2.538617 -0.683660 -0.181403 14 1 0 -0.773154 -1.174417 0.789215 15 1 0 -2.955711 -1.671160 -0.124758 16 1 0 -3.144134 0.061461 -0.664485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0140912 1.9284659 1.6586348 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 217.6484177322 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000360 -0.000920 Ang= 0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660897 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 0.000172689 0.000002294 0.000066217 2 6 -0.000175493 0.000016465 -0.000007335 3 1 0.000001702 -0.000037123 -0.000024309 4 1 0.000008523 -0.000030102 -0.000030126 5 1 0.000023163 0.000007908 -0.000002873 6 1 0.000008283 -0.000008535 -0.000003506 7 6 -0.000082486 -0.000103969 -0.000000950 8 6 0.000098925 0.000037722 0.000036194 9 1 -0.000009625 -0.000008031 -0.000017288 10 1 -0.000014281 0.000021645 0.000001286 11 1 -0.000012793 0.000028699 -0.000014184 12 6 0.000067874 -0.000055514 -0.000125905 13 6 -0.000158186 0.000062736 0.000034841 14 1 0.000022626 0.000030486 0.000021376 15 1 0.000013098 0.000016127 0.000036771 16 1 0.000035982 0.000019194 0.000029791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175493 RMS 0.000058158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175179 RMS 0.000038374 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 8 9 10 11 DE= -6.28D-06 DEPred=-6.77D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 3.3941D+00 1.3058D-01 Trust test= 9.28D-01 RLast= 4.35D-02 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00193 0.00242 0.00324 0.01396 0.01779 Eigenvalues --- 0.02666 0.02831 0.02858 0.03806 0.04054 Eigenvalues --- 0.04159 0.05372 0.05521 0.09243 0.09439 Eigenvalues --- 0.12722 0.13494 0.15594 0.15937 0.16000 Eigenvalues --- 0.16010 0.16104 0.16343 0.21201 0.21639 Eigenvalues --- 0.22186 0.23596 0.28125 0.29998 0.34588 Eigenvalues --- 0.36782 0.37174 0.37219 0.37227 0.37231 Eigenvalues --- 0.37233 0.37234 0.37271 0.37289 0.37720 Eigenvalues --- 0.53992 0.59207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.10372171D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70332 0.18670 0.10121 0.00877 Iteration 1 RMS(Cart)= 0.00266011 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93580 -0.00016 0.00023 -0.00067 -0.00044 2.93536 R2 2.05435 0.00003 -0.00003 0.00008 0.00004 2.05439 R3 2.04916 -0.00001 -0.00008 0.00004 -0.00004 2.04912 R4 2.85037 0.00008 0.00015 0.00006 0.00022 2.85059 R5 2.05360 0.00000 0.00006 -0.00010 -0.00004 2.05355 R6 2.04777 0.00000 -0.00001 -0.00003 -0.00003 2.04774 R7 2.85207 -0.00002 -0.00003 -0.00006 -0.00009 2.85198 R8 2.48762 0.00011 0.00010 0.00008 0.00017 2.48779 R9 2.03568 0.00002 0.00007 -0.00004 0.00003 2.03571 R10 2.02852 0.00000 -0.00002 0.00002 0.00000 2.02852 R11 2.03046 0.00000 0.00002 -0.00004 -0.00002 2.03044 R12 2.48723 0.00018 0.00015 0.00012 0.00027 2.48750 R13 2.03158 0.00001 -0.00003 0.00004 0.00001 2.03159 R14 2.02856 0.00001 -0.00001 0.00004 0.00003 2.02858 R15 2.03111 -0.00001 0.00000 -0.00002 -0.00002 2.03109 A1 1.89620 -0.00001 -0.00004 -0.00007 -0.00011 1.89609 A2 1.90791 0.00000 -0.00025 0.00025 0.00000 1.90791 A3 1.95090 -0.00003 -0.00061 0.00046 -0.00014 1.95075 A4 1.87707 -0.00001 0.00003 -0.00017 -0.00015 1.87692 A5 1.91495 0.00002 0.00055 -0.00038 0.00017 1.91512 A6 1.91524 0.00003 0.00034 -0.00011 0.00022 1.91547 A7 1.89264 0.00004 0.00024 0.00000 0.00024 1.89288 A8 1.90558 0.00001 -0.00023 0.00028 0.00005 1.90563 A9 1.95264 -0.00004 -0.00004 -0.00023 -0.00027 1.95236 A10 1.88289 -0.00001 -0.00009 0.00012 0.00003 1.88292 A11 1.90367 -0.00001 -0.00015 0.00007 -0.00009 1.90359 A12 1.92483 0.00002 0.00027 -0.00022 0.00005 1.92488 A13 2.18225 -0.00002 0.00011 -0.00024 -0.00012 2.18213 A14 2.01228 0.00000 -0.00020 0.00027 0.00008 2.01235 A15 2.08864 0.00001 0.00007 -0.00003 0.00004 2.08868 A16 2.12657 0.00000 0.00004 -0.00006 -0.00003 2.12654 A17 2.12540 0.00002 -0.00001 0.00006 0.00005 2.12545 A18 2.03121 -0.00002 -0.00003 0.00000 -0.00002 2.03119 A19 2.17346 0.00003 0.00002 -0.00001 0.00001 2.17346 A20 2.01658 0.00001 -0.00014 0.00029 0.00016 2.01673 A21 2.09305 -0.00004 0.00010 -0.00028 -0.00018 2.09287 A22 2.12533 0.00002 0.00017 -0.00011 0.00006 2.12538 A23 2.12861 0.00000 -0.00016 0.00015 -0.00001 2.12860 A24 2.02925 -0.00002 -0.00001 -0.00003 -0.00004 2.02920 D1 -1.16510 0.00002 -0.00018 -0.00101 -0.00119 -1.16630 D2 3.07076 0.00000 -0.00008 -0.00132 -0.00139 3.06936 D3 0.93516 0.00001 -0.00024 -0.00108 -0.00131 0.93385 D4 0.87856 -0.00001 -0.00031 -0.00112 -0.00143 0.87713 D5 -1.16877 -0.00002 -0.00021 -0.00142 -0.00163 -1.17040 D6 2.97882 -0.00002 -0.00037 -0.00118 -0.00155 2.97727 D7 3.00248 0.00001 -0.00045 -0.00079 -0.00124 3.00124 D8 0.95515 -0.00001 -0.00035 -0.00109 -0.00144 0.95371 D9 -1.18044 0.00000 -0.00051 -0.00085 -0.00136 -1.18180 D10 -2.11121 0.00001 0.00196 0.00051 0.00247 -2.10874 D11 1.01493 -0.00001 0.00124 0.00003 0.00127 1.01620 D12 2.06727 0.00002 0.00203 0.00056 0.00259 2.06986 D13 -1.08978 0.00000 0.00132 0.00007 0.00138 -1.08839 D14 0.00847 0.00001 0.00147 0.00106 0.00253 0.01100 D15 3.13461 -0.00001 0.00075 0.00058 0.00133 3.13594 D16 2.04902 -0.00002 -0.00219 -0.00157 -0.00376 2.04526 D17 -1.08738 -0.00001 -0.00184 -0.00139 -0.00322 -1.09060 D18 -2.14035 -0.00001 -0.00202 -0.00168 -0.00369 -2.14404 D19 1.00644 0.00001 -0.00167 -0.00149 -0.00316 1.00329 D20 -0.07554 -0.00001 -0.00206 -0.00162 -0.00368 -0.07922 D21 3.07125 0.00000 -0.00171 -0.00143 -0.00314 3.06811 D22 -3.13979 0.00003 0.00048 0.00049 0.00097 -3.13882 D23 0.00587 -0.00002 -0.00002 -0.00013 -0.00015 0.00573 D24 -0.00360 0.00002 0.00011 0.00030 0.00041 -0.00319 D25 -3.14113 -0.00003 -0.00038 -0.00032 -0.00070 3.14136 D26 3.13282 -0.00004 -0.00093 -0.00057 -0.00150 3.13132 D27 -0.01158 0.00003 -0.00032 0.00071 0.00039 -0.01119 D28 0.00732 -0.00002 -0.00018 -0.00007 -0.00025 0.00706 D29 -3.13709 0.00005 0.00043 0.00121 0.00164 -3.13545 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010456 0.001800 NO RMS Displacement 0.002660 0.001200 NO Predicted change in Energy=-4.351180D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255583 0.407751 -0.303861 2 6 0 0.271591 0.190136 -0.121639 3 1 0 -1.551534 0.003048 -1.268483 4 1 0 -1.790360 -0.145102 0.460453 5 1 0 0.459770 -0.877094 -0.040960 6 1 0 0.589566 0.655016 0.804104 7 6 0 1.060635 0.743482 -1.283066 8 6 0 1.941073 1.718877 -1.202075 9 1 0 0.858777 0.285102 -2.236804 10 1 0 2.472741 2.074898 -2.063973 11 1 0 2.168296 2.200006 -0.268614 12 6 0 -1.625407 1.868280 -0.229282 13 6 0 -2.463006 2.382102 0.646576 14 1 0 -1.141361 2.506368 -0.946446 15 1 0 -2.687633 3.431645 0.665614 16 1 0 -2.960624 1.775801 1.381411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553326 0.000000 3 H 1.087136 2.161952 0.000000 4 H 1.084348 2.168608 1.751629 0.000000 5 H 2.159254 1.086692 2.515314 2.418742 0.000000 6 H 2.166402 1.083615 3.050407 2.534232 1.754520 7 C 2.537010 1.509202 2.715120 3.457978 2.128410 8 C 3.569936 2.508298 3.891886 4.490212 3.206479 9 H 2.867373 2.197209 2.612814 3.805023 2.516274 10 H 4.447220 3.488560 4.595667 5.429103 4.105958 11 H 3.864759 2.767430 4.434354 4.658544 3.526958 12 C 1.508468 2.535026 2.136465 2.134631 3.452608 13 C 2.501853 3.587882 3.187182 2.621804 4.431443 14 H 2.197761 2.835784 2.557061 3.070970 3.851148 15 H 3.483473 4.459165 4.097161 3.693279 5.382436 16 H 2.760230 3.901373 3.485702 2.430545 4.556324 6 7 8 9 10 6 H 0.000000 7 C 2.141497 0.000000 8 C 2.642561 1.316482 0.000000 9 H 3.075131 1.077254 2.073098 0.000000 10 H 3.713258 2.092016 1.073448 2.416220 0.000000 11 H 2.455628 2.092245 1.074461 3.042280 1.825282 12 C 2.728736 3.096845 3.699787 3.564795 4.494841 13 C 3.510817 4.338738 4.822167 4.872939 5.639420 14 H 3.080266 2.840751 3.191690 3.255702 3.807462 15 H 4.297544 5.007303 5.277002 5.558937 5.993402 16 H 3.767399 4.933117 5.541144 5.468225 6.440620 11 12 13 14 15 11 H 0.000000 12 C 3.808382 0.000000 13 C 4.724372 1.316326 0.000000 14 H 3.392218 1.075072 2.073622 0.000000 15 H 5.096054 2.091237 1.073480 2.417815 0.000000 16 H 5.404476 2.094204 1.074805 3.043413 1.824475 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 -0.702712 0.958151 0.262730 2 6 0 0.659622 0.916323 -0.482333 3 1 0 -0.535558 1.325812 1.272061 4 1 0 -1.362598 1.659666 -0.235503 5 1 0 1.009923 1.936254 -0.616232 6 1 0 0.515047 0.482465 -1.464721 7 6 0 1.697155 0.135672 0.286954 8 6 0 2.275648 -0.969899 -0.132788 9 1 0 1.956267 0.540211 1.251155 10 1 0 3.007373 -1.486120 0.459146 11 1 0 2.042611 -1.402956 -1.088100 12 6 0 -1.352489 -0.402099 0.317373 13 6 0 -2.537754 -0.683394 -0.181359 14 1 0 -0.772819 -1.174212 0.790243 15 1 0 -2.954556 -1.671088 -0.125710 16 1 0 -3.142515 0.061450 -0.665795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072132 1.9303379 1.6596936 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 217.6656181479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 1\gauche\1_3_hexadiene_gauche_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 -0.000136 0.000168 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661194 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000039464 0.000022001 0.000007944 2 6 -0.000053060 0.000000557 -0.000015430 3 1 -0.000015281 -0.000012980 -0.000010228 4 1 -0.000016352 0.000000625 -0.000001621 5 1 0.000008030 -0.000005897 0.000011676 6 1 0.000010793 -0.000005676 0.000005616 7 6 0.000032024 0.000018067 0.000002766 8 6 -0.000027618 0.000003002 -0.000017021 9 1 -0.000001772 -0.000000230 -0.000000065 10 1 0.000009844 0.000000230 0.000003974 11 1 0.000011127 -0.000002580 0.000002404 12 6 -0.000008091 -0.000008416 0.000034261 13 6 0.000051785 -0.000002593 0.000007662 14 1 -0.000006711 -0.000005241 -0.000012590 15 1 -0.000015938 -0.000001702 -0.000007106 16 1 -0.000018246 0.000000832 -0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053060 RMS 0.000017141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025233 RMS 0.000008656 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -2.98D-07 DEPred=-4.35D-07 R= 6.84D-01 Trust test= 6.84D-01 RLast= 1.10D-02 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00199 0.00245 0.00331 0.01434 0.01791 Eigenvalues --- 0.02659 0.02853 0.03423 0.04037 0.04107 Eigenvalues --- 0.04175 0.05360 0.05516 0.09171 0.09377 Eigenvalues --- 0.12670 0.13421 0.15498 0.15909 0.16000 Eigenvalues --- 0.16014 0.16107 0.16534 0.21112 0.21498 Eigenvalues --- 0.22156 0.23546 0.27663 0.30637 0.34357 Eigenvalues --- 0.36797 0.37143 0.37212 0.37226 0.37231 Eigenvalues --- 0.37234 0.37241 0.37245 0.37291 0.37718 Eigenvalues --- 0.54122 0.59611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.49991929D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81168 0.18302 0.00856 -0.00599 0.00274 Iteration 1 RMS(Cart)= 0.00040461 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 -0.00001 0.00008 -0.00015 -0.00008 2.93528 R2 2.05439 0.00002 -0.00001 0.00006 0.00006 2.05445 R3 2.04912 0.00001 0.00001 0.00001 0.00002 2.04914 R4 2.85059 -0.00002 -0.00005 0.00002 -0.00003 2.85056 R5 2.05355 0.00001 0.00001 0.00001 0.00002 2.05357 R6 2.04774 0.00001 0.00001 0.00001 0.00002 2.04775 R7 2.85198 0.00003 0.00000 0.00006 0.00007 2.85205 R8 2.48779 0.00000 -0.00003 0.00003 -0.00001 2.48778 R9 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R10 2.02852 0.00000 0.00000 0.00000 0.00001 2.02853 R11 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R12 2.48750 -0.00002 -0.00005 0.00003 -0.00002 2.48747 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 A1 1.89609 0.00000 0.00002 0.00001 0.00003 1.89612 A2 1.90791 0.00001 0.00002 0.00006 0.00008 1.90798 A3 1.95075 0.00000 0.00002 0.00002 0.00004 1.95080 A4 1.87692 -0.00001 0.00001 -0.00013 -0.00012 1.87681 A5 1.91512 0.00000 -0.00004 0.00004 0.00000 1.91512 A6 1.91547 -0.00001 -0.00003 -0.00001 -0.00003 1.91543 A7 1.89288 0.00000 -0.00004 0.00011 0.00007 1.89295 A8 1.90563 0.00001 -0.00001 0.00004 0.00003 1.90567 A9 1.95236 0.00001 0.00005 0.00000 0.00005 1.95242 A10 1.88292 -0.00001 -0.00002 -0.00011 -0.00012 1.88280 A11 1.90359 0.00000 0.00002 0.00000 0.00003 1.90361 A12 1.92488 -0.00001 -0.00002 -0.00005 -0.00006 1.92482 A13 2.18213 0.00001 0.00004 0.00002 0.00006 2.18219 A14 2.01235 -0.00001 -0.00003 -0.00001 -0.00004 2.01232 A15 2.08868 -0.00001 -0.00001 -0.00001 -0.00002 2.08866 A16 2.12654 0.00001 0.00001 0.00003 0.00004 2.12658 A17 2.12545 0.00000 0.00000 0.00002 0.00002 2.12547 A18 2.03119 -0.00001 -0.00002 -0.00005 -0.00007 2.03113 A19 2.17346 0.00001 0.00001 0.00006 0.00007 2.17354 A20 2.01673 -0.00001 -0.00004 -0.00001 -0.00006 2.01668 A21 2.09287 0.00000 0.00003 -0.00005 -0.00001 2.09286 A22 2.12538 0.00000 -0.00001 0.00004 0.00003 2.12541 A23 2.12860 0.00000 0.00002 0.00001 0.00003 2.12863 A24 2.02920 -0.00001 -0.00001 -0.00005 -0.00006 2.02914 D1 -1.16630 0.00000 0.00019 0.00026 0.00045 -1.16585 D2 3.06936 0.00000 0.00023 0.00030 0.00054 3.06990 D3 0.93385 0.00001 0.00022 0.00033 0.00056 0.93441 D4 0.87713 0.00000 0.00022 0.00014 0.00036 0.87749 D5 -1.17040 0.00000 0.00027 0.00019 0.00046 -1.16994 D6 2.97727 0.00001 0.00026 0.00022 0.00048 2.97775 D7 3.00124 0.00000 0.00022 0.00019 0.00040 3.00164 D8 0.95371 0.00000 0.00026 0.00023 0.00050 0.95420 D9 -1.18180 0.00000 0.00025 0.00027 0.00052 -1.18129 D10 -2.10874 -0.00001 -0.00019 -0.00005 -0.00024 -2.10898 D11 1.01620 0.00000 0.00010 -0.00006 0.00004 1.01624 D12 2.06986 -0.00001 -0.00020 -0.00010 -0.00030 2.06955 D13 -1.08839 0.00000 0.00009 -0.00011 -0.00002 -1.08841 D14 0.01100 0.00000 -0.00017 0.00004 -0.00013 0.01087 D15 3.13594 0.00001 0.00012 0.00003 0.00014 3.13609 D16 2.04526 0.00000 0.00049 -0.00024 0.00025 2.04551 D17 -1.09060 0.00000 0.00054 -0.00032 0.00023 -1.09037 D18 -2.14404 0.00001 0.00049 -0.00010 0.00039 -2.14365 D19 1.00329 0.00001 0.00054 -0.00018 0.00036 1.00365 D20 -0.07922 -0.00001 0.00047 -0.00025 0.00022 -0.07900 D21 3.06811 0.00000 0.00053 -0.00034 0.00019 3.06830 D22 -3.13882 -0.00001 -0.00007 -0.00012 -0.00019 -3.13901 D23 0.00573 0.00001 0.00005 0.00019 0.00023 0.00596 D24 -0.00319 -0.00001 -0.00013 -0.00004 -0.00017 -0.00336 D25 3.14136 0.00001 -0.00001 0.00027 0.00026 -3.14157 D26 3.13132 0.00002 0.00036 0.00008 0.00044 3.13176 D27 -0.01119 -0.00001 -0.00010 -0.00011 -0.00022 -0.01141 D28 0.00706 0.00001 0.00005 0.00009 0.00015 0.00721 D29 -3.13545 -0.00002 -0.00041 -0.00010 -0.00051 -3.13596 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-3.098229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0843 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6378 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3149 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.77 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5399 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7284 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7482 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4543 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1848 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.8622 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8836 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0674 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.2877 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.027 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.2994 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6728 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8418 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7793 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3787 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.5301 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5503 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9128 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7754 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9598 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2648 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -66.8238 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 175.8615 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) 53.5057 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 50.2558 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -67.059 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 170.5852 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 171.9582 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) 54.6435 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) -67.7124 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -120.822 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 58.2238 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 118.594 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -62.3602 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 0.6304 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 179.6762 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) 117.1848 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) -62.4868 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) -122.8444 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 57.4841 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -4.5388 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 175.7897 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.8411 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.3282 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1828 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0136 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.4115 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -0.6412 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.4047 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255583 0.407751 -0.303861 2 6 0 0.271591 0.190136 -0.121639 3 1 0 -1.551534 0.003048 -1.268483 4 1 0 -1.790360 -0.145102 0.460453 5 1 0 0.459770 -0.877094 -0.040960 6 1 0 0.589566 0.655016 0.804104 7 6 0 1.060635 0.743482 -1.283066 8 6 0 1.941073 1.718877 -1.202075 9 1 0 0.858777 0.285102 -2.236804 10 1 0 2.472741 2.074898 -2.063973 11 1 0 2.168296 2.200006 -0.268614 12 6 0 -1.625407 1.868280 -0.229282 13 6 0 -2.463006 2.382102 0.646576 14 1 0 -1.141361 2.506368 -0.946446 15 1 0 -2.687633 3.431645 0.665614 16 1 0 -2.960624 1.775801 1.381411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553326 0.000000 3 H 1.087136 2.161952 0.000000 4 H 1.084348 2.168608 1.751629 0.000000 5 H 2.159254 1.086692 2.515314 2.418742 0.000000 6 H 2.166402 1.083615 3.050407 2.534232 1.754520 7 C 2.537010 1.509202 2.715120 3.457978 2.128410 8 C 3.569936 2.508298 3.891886 4.490212 3.206479 9 H 2.867373 2.197209 2.612814 3.805023 2.516274 10 H 4.447220 3.488560 4.595667 5.429103 4.105958 11 H 3.864759 2.767430 4.434354 4.658544 3.526958 12 C 1.508468 2.535026 2.136465 2.134631 3.452608 13 C 2.501853 3.587882 3.187182 2.621804 4.431443 14 H 2.197761 2.835784 2.557061 3.070970 3.851148 15 H 3.483473 4.459165 4.097161 3.693279 5.382436 16 H 2.760230 3.901373 3.485702 2.430545 4.556324 6 7 8 9 10 6 H 0.000000 7 C 2.141497 0.000000 8 C 2.642561 1.316482 0.000000 9 H 3.075131 1.077254 2.073098 0.000000 10 H 3.713258 2.092016 1.073448 2.416220 0.000000 11 H 2.455628 2.092245 1.074461 3.042280 1.825282 12 C 2.728736 3.096845 3.699787 3.564795 4.494841 13 C 3.510817 4.338738 4.822167 4.872939 5.639420 14 H 3.080266 2.840751 3.191690 3.255702 3.807462 15 H 4.297544 5.007303 5.277002 5.558937 5.993402 16 H 3.767399 4.933117 5.541144 5.468225 6.440620 11 12 13 14 15 11 H 0.000000 12 C 3.808382 0.000000 13 C 4.724372 1.316326 0.000000 14 H 3.392218 1.075072 2.073622 0.000000 15 H 5.096054 2.091237 1.073480 2.417815 0.000000 16 H 5.404476 2.094204 1.074805 3.043413 1.824475 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 -0.702712 0.958151 0.262730 2 6 0 0.659622 0.916323 -0.482333 3 1 0 -0.535558 1.325812 1.272061 4 1 0 -1.362598 1.659666 -0.235503 5 1 0 1.009923 1.936254 -0.616232 6 1 0 0.515047 0.482465 -1.464721 7 6 0 1.697155 0.135672 0.286954 8 6 0 2.275648 -0.969899 -0.132788 9 1 0 1.956267 0.540211 1.251155 10 1 0 3.007373 -1.486120 0.459146 11 1 0 2.042611 -1.402956 -1.088100 12 6 0 -1.352489 -0.402099 0.317373 13 6 0 -2.537754 -0.683394 -0.181359 14 1 0 -0.772819 -1.174212 0.790243 15 1 0 -2.954556 -1.671088 -0.125710 16 1 0 -3.142515 0.061450 -0.665795 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072132 1.9303379 1.6596936 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63721 -0.60048 Alpha occ. eigenvalues -- -0.59745 -0.54803 -0.52248 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43548 0.50526 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60599 0.86679 0.87428 0.94275 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02699 1.04081 Alpha virt. eigenvalues -- 1.08678 1.10362 1.11571 1.11995 1.14071 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29577 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38374 1.40008 1.40319 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53747 1.59661 1.63877 1.66026 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01318 2.08156 2.33012 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462611 0.248861 0.383742 0.393964 -0.044838 -0.041347 2 C 0.248861 5.455994 -0.048718 -0.037514 0.386854 0.388734 3 H 0.383742 -0.048718 0.514244 -0.023277 -0.000455 0.003157 4 H 0.393964 -0.037514 -0.023277 0.491664 -0.002193 -0.000742 5 H -0.044838 0.386854 -0.000455 -0.002193 0.503818 -0.021910 6 H -0.041347 0.388734 0.003157 -0.000742 -0.021910 0.489393 7 C -0.091494 0.270144 -0.001455 0.003526 -0.048697 -0.048848 8 C 0.000614 -0.078919 0.000181 -0.000048 0.001062 0.001849 9 H 0.000037 -0.040627 0.001978 -0.000037 -0.000656 0.002208 10 H -0.000071 0.002579 0.000000 0.000001 -0.000063 0.000054 11 H 0.000001 -0.001786 0.000006 0.000000 0.000055 0.002247 12 C 0.265673 -0.090465 -0.048366 -0.050600 0.004085 -0.000315 13 C -0.080368 0.000537 0.000667 0.001973 -0.000026 0.000865 14 H -0.039523 -0.001725 -0.000049 0.002172 0.000020 0.000339 15 H 0.002671 -0.000070 -0.000066 0.000058 0.000001 -0.000011 16 H -0.001840 0.000013 0.000083 0.002396 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091494 0.000614 0.000037 -0.000071 0.000001 0.265673 2 C 0.270144 -0.078919 -0.040627 0.002579 -0.001786 -0.090465 3 H -0.001455 0.000181 0.001978 0.000000 0.000006 -0.048366 4 H 0.003526 -0.000048 -0.000037 0.000001 0.000000 -0.050600 5 H -0.048697 0.001062 -0.000656 -0.000063 0.000055 0.004085 6 H -0.048848 0.001849 0.002208 0.000054 0.002247 -0.000315 7 C 5.288935 0.541963 0.397761 -0.051581 -0.054381 -0.000162 8 C 0.541963 5.195673 -0.041053 0.395995 0.399412 0.000110 9 H 0.397761 -0.041053 0.460387 -0.002096 0.002298 0.000154 10 H -0.051581 0.395995 -0.002096 0.466344 -0.021366 0.000002 11 H -0.054381 0.399412 0.002298 -0.021366 0.464946 0.000067 12 C -0.000162 0.000110 0.000154 0.000002 0.000067 5.290718 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544549 14 H 0.004258 0.001675 0.000078 0.000035 0.000050 0.394986 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051775 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054819 13 14 15 16 1 C -0.080368 -0.039523 0.002671 -0.001840 2 C 0.000537 -0.001725 -0.000070 0.000013 3 H 0.000667 -0.000049 -0.000066 0.000083 4 H 0.001973 0.002172 0.000058 0.002396 5 H -0.000026 0.000020 0.000001 -0.000001 6 H 0.000865 0.000339 -0.000011 0.000046 7 C 0.000198 0.004258 0.000001 -0.000001 8 C 0.000054 0.001675 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544549 0.394986 -0.051775 -0.054819 13 C 5.195756 -0.038970 0.396777 0.399798 14 H -0.038970 0.441869 -0.001940 0.002189 15 H 0.396777 -0.001940 0.467842 -0.021969 16 H 0.399798 0.002189 -0.021969 0.472539 Mulliken charges: 1 1 C -0.458693 2 C -0.453891 3 H 0.218327 4 H 0.218661 5 H 0.222944 6 H 0.224280 7 C -0.210168 8 C -0.418569 9 H 0.219566 10 H 0.210166 11 H 0.208448 12 C -0.203841 13 C -0.421814 14 H 0.234536 15 H 0.208480 16 H 0.201568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021704 2 C -0.006667 7 C 0.009398 8 C 0.000045 12 C 0.030695 13 C -0.011766 Electronic spatial extent (au): = 771.9954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2966 Z= 0.0512 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0521 YY= -37.4357 ZZ= -39.2200 XY= -0.8885 XZ= 2.1048 YZ= 0.1643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1495 YY= 1.4669 ZZ= -0.3174 XY= -0.8885 XZ= 2.1048 YZ= 0.1643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7431 YYY= -0.4761 ZZZ= 0.0843 XYY= -0.1290 XXY= -4.9208 XXZ= -1.0511 XZZ= 4.0020 YZZ= 0.8153 YYZ= -0.1346 XYZ= 1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8096 YYYY= -212.8952 ZZZZ= -90.0156 XXXY= -11.2061 XXXZ= 30.3224 YYYX= 2.8046 YYYZ= -1.4192 ZZZX= 2.5872 ZZZY= 2.9711 XXYY= -148.5193 XXZZ= -145.8664 YYZZ= -50.9605 XXYZ= -1.2967 YYXZ= -0.0164 ZZXY= -3.3489 N-N= 2.176656181479D+02 E-N=-9.735480318761D+02 KE= 2.312810406365D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RHF|3-21G|C6H10|SL4911|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||1_3_hexadiene_gauche_1||0,1|C, -1.2555825146,0.4077510979,-0.3038613093|C,0.2715913375,0.1901361224,- 0.1216394287|H,-1.5515335816,0.0030483391,-1.2684826245|H,-1.790360053 7,-0.1451019358,0.4604528424|H,0.4597699916,-0.8770937822,-0.040960411 7|H,0.5895657134,0.6550155498,0.8041039937|C,1.0606349841,0.7434817214 ,-1.2830656626|C,1.9410725401,1.718876822,-1.2020751621|H,0.8587769452 ,0.2851024552,-2.2368042991|H,2.4727409669,2.0748982855,-2.0639731528| H,2.1682960079,2.2000061495,-0.2686139099|C,-1.6254067997,1.8682798861 ,-0.2292824571|C,-2.4630063658,2.3821020476,0.6465764959|H,-1.14136053 19,2.5063682839,-0.9464455292|H,-2.6876329579,3.4316450393,0.665613724 9|H,-2.9606244116,1.7758005683,1.3814105203||Version=EM64W-G09RevD.01| State=1-A|HF=-231.6926612|RMSD=3.282e-009|RMSF=1.714e-005|Dipole=0.028 4733,-0.1269164,-0.0318752|Quadrupole=-1.553132,0.7713479,0.7817841,1. 0518433,-0.9858941,0.0177353|PG=C01 [X(C6H10)]||@ THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 0 hours 4 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:47:26 2013.