Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3900. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche (sothing else).chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; ----------------------- gauche (something else) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.15126 -2.98054 3.05343 H 5.78593 -1.99461 2.85498 H 7.11394 -3.11438 3.50089 C 5.39468 -4.05975 2.73805 H 5.76001 -5.04568 2.93649 C 4.00913 -3.86712 2.09404 H 4.00853 -2.97009 1.51075 H 3.2664 -3.79446 2.86083 C 3.69342 -5.07014 1.18593 H 2.80445 -5.55472 1.53208 H 3.54658 -4.73035 0.18199 C 4.86849 -6.06478 1.22452 C 4.65432 -7.3771 0.96275 H 5.47077 -8.06818 0.98957 H 3.66877 -7.72216 0.72926 H 5.85404 -5.71972 1.45802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,16) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,16) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 120.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -120.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -120.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 0.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 120.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 0.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 120.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -120.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 154.36 estimate D2E/DX2 ! ! D21 D(6,9,12,16) -25.64 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 34.36 estimate D2E/DX2 ! ! D23 D(10,9,12,16) -145.64 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -85.64 estimate D2E/DX2 ! ! D25 D(11,9,12,16) 94.36 estimate D2E/DX2 ! ! D26 D(9,12,13,14) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,15) -0.0001 estimate D2E/DX2 ! ! D28 D(16,12,13,14) 0.0001 estimate D2E/DX2 ! ! D29 D(16,12,13,15) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.151256 -2.980540 3.053432 2 1 0 5.785926 -1.994613 2.854983 3 1 0 7.113944 -3.114378 3.500889 4 6 0 5.394677 -4.059748 2.738047 5 1 0 5.760007 -5.045675 2.936495 6 6 0 4.009127 -3.867122 2.094040 7 1 0 4.008527 -2.970087 1.510750 8 1 0 3.266397 -3.794456 2.860833 9 6 0 3.693416 -5.070141 1.185925 10 1 0 2.804448 -5.554718 1.532077 11 1 0 3.546578 -4.730348 0.181993 12 6 0 4.868492 -6.064780 1.224523 13 6 0 4.654317 -7.377095 0.962754 14 1 0 5.470766 -8.068176 0.989574 15 1 0 3.668766 -7.722157 0.729258 16 1 0 5.854044 -5.719719 1.458021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959268 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.487988 4.828420 5.329469 3.224684 3.311623 11 H 4.253391 4.432133 5.133472 3.224684 3.547673 12 C 3.808270 4.479547 4.350720 2.566667 2.182709 13 C 5.093275 5.816544 5.537387 3.834657 3.248649 14 H 5.532324 6.361386 5.791964 4.373836 3.606892 15 H 5.835021 6.465743 6.386143 4.519651 4.050770 16 H 3.183829 3.979014 3.542380 2.145924 1.627594 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.851417 2.253333 1.070000 0.000000 11 H 2.148263 2.253333 2.851417 1.070000 1.747303 12 C 2.514809 3.224684 3.224684 1.540000 2.148263 13 C 3.743794 4.487657 4.285362 2.509019 2.658422 14 H 4.583130 5.329191 5.159993 3.490808 3.704192 15 H 4.103628 4.827871 4.486908 2.691159 2.467662 16 H 2.690790 3.311976 3.517163 2.272510 3.054955 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 2.973541 1.355200 0.000000 14 H 3.936468 2.105120 1.070000 0.000000 15 H 3.043903 2.105120 1.070000 1.853294 0.000000 16 H 2.816292 1.070000 2.105120 2.425200 3.052261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.538194 -0.699718 -0.113780 2 1 0 3.188337 0.068923 -0.476277 3 1 0 2.891085 -1.706962 -0.037446 4 6 0 1.267806 -0.397518 0.248653 5 1 0 0.617662 -1.166159 0.611149 6 6 0 0.759905 1.052160 0.138786 7 1 0 1.265696 1.547446 -0.663565 8 1 0 0.954066 1.568556 1.055594 9 6 0 -0.755401 1.045771 -0.135813 10 1 0 -1.263136 1.559208 0.653799 11 1 0 -0.951506 1.538098 -1.065360 12 6 0 -1.257705 -0.408166 -0.209012 13 6 0 -2.551536 -0.693240 0.076122 14 1 0 -2.900539 -1.703443 0.025265 15 1 0 -3.224078 0.091883 0.352110 16 1 0 -0.585162 -1.193288 -0.484999 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6123412 1.9669169 1.6237184 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 218.6405161901 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.83D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722907. 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) = -231.654750715 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17478 -11.17372 -11.16555 -11.16508 -11.15862 Alpha occ. eigenvalues -- -11.15802 -1.10048 -1.03456 -0.97412 -0.85510 Alpha occ. eigenvalues -- -0.80403 -0.72676 -0.64766 -0.64208 -0.60733 Alpha occ. eigenvalues -- -0.59568 -0.53185 -0.52848 -0.52166 -0.47676 Alpha occ. eigenvalues -- -0.45568 -0.35754 -0.34450 Alpha virt. eigenvalues -- 0.16806 0.18720 0.27236 0.29571 0.30520 Alpha virt. eigenvalues -- 0.31198 0.33288 0.35296 0.35957 0.38281 Alpha virt. eigenvalues -- 0.42568 0.43126 0.45342 0.46767 0.56405 Alpha virt. eigenvalues -- 0.57063 0.58480 0.90542 0.91459 0.93448 Alpha virt. eigenvalues -- 0.96524 1.00738 1.01609 1.02516 1.04773 Alpha virt. eigenvalues -- 1.07775 1.10147 1.10632 1.14241 1.14973 Alpha virt. eigenvalues -- 1.19120 1.21786 1.30735 1.31904 1.35332 Alpha virt. eigenvalues -- 1.35809 1.36641 1.39094 1.42512 1.42998 Alpha virt. eigenvalues -- 1.44370 1.52367 1.53880 1.65217 1.69548 Alpha virt. eigenvalues -- 1.78224 1.79348 2.04872 2.06234 2.16272 Alpha virt. eigenvalues -- 2.72287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213783 0.401387 0.394394 0.537660 -0.037595 -0.085804 2 H 0.401387 0.464194 -0.018923 -0.055205 0.001925 -0.001409 3 H 0.394394 -0.018923 0.466033 -0.051652 -0.001147 0.002645 4 C 0.537660 -0.055205 -0.051652 5.346158 0.406164 0.281089 5 H -0.037595 0.001925 -0.001147 0.406164 0.445952 -0.032040 6 C -0.085804 -0.001409 0.002645 0.281089 -0.032040 5.466455 7 H -0.000439 0.001611 0.000059 -0.046057 0.001661 0.394948 8 H -0.001451 0.000218 -0.000058 -0.046320 0.000674 0.388539 9 C 0.004040 0.000019 -0.000081 -0.074302 -0.003331 0.200477 10 H -0.000057 -0.000001 0.000001 0.002917 0.000039 -0.041687 11 H -0.000085 -0.000002 0.000001 0.003262 0.000163 -0.044297 12 C -0.000010 -0.000031 0.000012 -0.051987 -0.011423 -0.073810 13 C -0.000005 0.000000 0.000000 0.000148 0.000888 0.004119 14 H 0.000000 0.000000 0.000000 0.000009 0.000072 -0.000079 15 H 0.000000 0.000000 0.000000 -0.000029 -0.000032 0.000015 16 H 0.000988 -0.000036 0.000093 -0.010851 -0.011653 -0.004073 7 8 9 10 11 12 1 C -0.000439 -0.001451 0.004040 -0.000057 -0.000085 -0.000010 2 H 0.001611 0.000218 0.000019 -0.000001 -0.000002 -0.000031 3 H 0.000059 -0.000058 -0.000081 0.000001 0.000001 0.000012 4 C -0.046057 -0.046320 -0.074302 0.002917 0.003262 -0.051987 5 H 0.001661 0.000674 -0.003331 0.000039 0.000163 -0.011423 6 C 0.394948 0.388539 0.200477 -0.041687 -0.044297 -0.073810 7 H 0.480756 -0.020982 -0.041767 0.001855 -0.004336 0.002886 8 H -0.020982 0.485837 -0.044908 -0.004313 0.001929 0.003253 9 C -0.041767 -0.044908 5.470405 0.394282 0.388675 0.280649 10 H 0.001855 -0.004313 0.394282 0.480970 -0.021065 -0.045874 11 H -0.004336 0.001929 0.388675 -0.021065 0.484097 -0.045963 12 C 0.002886 0.003253 0.280649 -0.045874 -0.045963 5.346046 13 C -0.000058 -0.000086 -0.086537 -0.000740 -0.001728 0.537611 14 H 0.000001 0.000001 0.002616 0.000048 -0.000054 -0.051540 15 H -0.000001 -0.000002 -0.001366 0.001476 0.000259 -0.055451 16 H 0.000056 0.000199 -0.032153 0.001664 0.000824 0.405556 13 14 15 16 1 C -0.000005 0.000000 0.000000 0.000988 2 H 0.000000 0.000000 0.000000 -0.000036 3 H 0.000000 0.000000 0.000000 0.000093 4 C 0.000148 0.000009 -0.000029 -0.010851 5 H 0.000888 0.000072 -0.000032 -0.011653 6 C 0.004119 -0.000079 0.000015 -0.004073 7 H -0.000058 0.000001 -0.000001 0.000056 8 H -0.000086 0.000001 -0.000002 0.000199 9 C -0.086537 0.002616 -0.001366 -0.032153 10 H -0.000740 0.000048 0.001476 0.001664 11 H -0.001728 -0.000054 0.000259 0.000824 12 C 0.537611 -0.051540 -0.055451 0.405556 13 C 5.214836 0.394600 0.401465 -0.037645 14 H 0.394600 0.465865 -0.018993 -0.001110 15 H 0.401465 -0.018993 0.465004 0.001925 16 H -0.037645 -0.001110 0.001925 0.444746 Mulliken charges: 1 1 C -0.426807 2 H 0.206253 3 H 0.208623 4 C -0.241004 5 H 0.239682 6 C -0.455087 7 H 0.229809 8 H 0.237470 9 C -0.456719 10 H 0.230485 11 H 0.238322 12 C -0.239925 13 C -0.426870 14 H 0.208565 15 H 0.205731 16 H 0.241471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011930 4 C -0.001321 6 C 0.012192 9 C 0.012088 12 C 0.001545 13 C -0.012574 Electronic spatial extent (au): = 769.5386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= 0.3921 Z= 0.0067 Tot= 0.3922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2011 YY= -36.2268 ZZ= -41.7529 XY= -0.0880 XZ= -1.7233 YZ= -0.1515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1408 YY= 2.8335 ZZ= -2.6926 XY= -0.0880 XZ= -1.7233 YZ= -0.1515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6327 YYY= -3.0562 ZZZ= 0.0058 XYY= -0.0159 XXY= 0.6496 XXZ= -0.7370 XZZ= 0.3140 YZZ= 4.1345 YYZ= 0.2122 XYZ= -1.1960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -751.5562 YYYY= -217.5887 ZZZZ= -65.4847 XXXY= -0.8011 XXXZ= -23.0064 YYYX= -0.0656 YYYZ= -0.2453 ZZZX= -1.4865 ZZZY= -0.3014 XXYY= -153.9867 XXZZ= -155.2958 YYZZ= -47.1285 XXYZ= -0.3159 YYXZ= 0.0572 ZZXY= -0.0723 N-N= 2.186405161901D+02 E-N=-9.754341480986D+02 KE= 2.312437569715D+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 -0.024584547 -0.046611908 -0.010754151 2 1 0.004341646 0.004032905 -0.000214473 3 1 0.002155347 0.005023460 0.002237754 4 6 0.015480252 0.070691201 0.022903834 5 1 -0.005781818 0.010277328 0.013985194 6 6 0.021018545 -0.015252528 0.006383286 7 1 0.000410732 0.009604874 0.000002554 8 1 -0.005910398 0.003182246 0.007891387 9 6 0.025115441 -0.006123009 0.006787444 10 1 -0.006841618 -0.006585286 -0.001625852 11 1 -0.002235180 0.000584556 -0.009964740 12 6 -0.031069522 -0.062246127 -0.030817494 13 6 0.014765049 0.050338423 0.012015028 14 1 -0.001383402 -0.005187180 -0.002399141 15 1 -0.000701690 -0.005934031 0.000704158 16 1 -0.004778839 -0.005794923 -0.017134788 ------------------------------------------------------------------- Cartesian Forces: Max 0.070691201 RMS 0.020408500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.106428663 RMS 0.024527308 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.20934426D-01 EMin= 2.36824063D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.26901314 RMS(Int)= 0.01231437 Iteration 2 RMS(Cart)= 0.02193664 RMS(Int)= 0.00081318 Iteration 3 RMS(Cart)= 0.00032030 RMS(Int)= 0.00080810 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00080810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00227 0.00000 0.00252 0.00252 2.02453 R2 2.02201 0.00225 0.00000 0.00249 0.00249 2.02450 R3 2.56096 -0.04204 0.00000 -0.03483 -0.03483 2.52613 R4 2.02201 -0.00885 0.00000 -0.00982 -0.00982 2.01219 R5 2.91018 -0.00120 0.00000 -0.00162 -0.00162 2.90856 R6 2.02201 0.00805 0.00000 0.00893 0.00893 2.03094 R7 2.02201 0.00997 0.00000 0.01106 0.01106 2.03307 R8 2.91018 0.05847 0.00000 0.07876 0.07876 2.98894 R9 2.02201 0.00814 0.00000 0.00903 0.00903 2.03104 R10 2.02201 0.00984 0.00000 0.01092 0.01092 2.03292 R11 2.91018 -0.00001 0.00000 -0.00001 -0.00001 2.91017 R12 2.56096 -0.04197 0.00000 -0.03478 -0.03478 2.52618 R13 2.02201 -0.01001 0.00000 -0.01110 -0.01110 2.01091 R14 2.02201 0.00223 0.00000 0.00248 0.00248 2.02449 R15 2.02201 0.00241 0.00000 0.00267 0.00267 2.02468 A1 2.09440 -0.00704 0.00000 -0.01371 -0.01371 2.08068 A2 2.09440 0.00334 0.00000 0.00651 0.00651 2.10091 A3 2.09440 0.00370 0.00000 0.00720 0.00720 2.10160 A4 2.09440 -0.00854 0.00000 -0.01521 -0.01528 2.07912 A5 2.09440 0.00823 0.00000 0.01321 0.01314 2.10754 A6 2.09440 0.00030 0.00000 0.00200 0.00193 2.09633 A7 1.91063 -0.02720 0.00000 -0.03698 -0.03789 1.87274 A8 1.91063 -0.03875 0.00000 -0.06570 -0.06672 1.84391 A9 1.91063 0.10551 0.00000 0.17543 0.17565 2.08628 A10 1.91063 0.01212 0.00000 -0.00070 -0.00364 1.90700 A11 1.91063 -0.02986 0.00000 -0.04378 -0.04444 1.86620 A12 1.91063 -0.02182 0.00000 -0.02828 -0.02739 1.88324 A13 1.91063 -0.02999 0.00000 -0.04377 -0.04450 1.86613 A14 1.91063 -0.02227 0.00000 -0.02927 -0.02833 1.88230 A15 1.91063 0.10643 0.00000 0.17696 0.17718 2.08781 A16 1.91063 0.01225 0.00000 -0.00064 -0.00363 1.90701 A17 1.91063 -0.02734 0.00000 -0.03694 -0.03792 1.87272 A18 1.91063 -0.03907 0.00000 -0.06634 -0.06730 1.84333 A19 2.09440 0.00728 0.00000 0.01168 0.01162 2.10601 A20 2.09440 0.00181 0.00000 0.00478 0.00472 2.09911 A21 2.09440 -0.00909 0.00000 -0.01646 -0.01652 2.07788 A22 2.09440 0.00362 0.00000 0.00706 0.00706 2.10145 A23 2.09440 0.00346 0.00000 0.00674 0.00674 2.10114 A24 2.09440 -0.00709 0.00000 -0.01380 -0.01380 2.08060 D1 3.14159 0.00095 0.00000 0.00456 0.00450 -3.13709 D2 0.00000 -0.00427 0.00000 -0.01687 -0.01681 -0.01681 D3 0.00000 0.00149 0.00000 0.00660 0.00654 0.00654 D4 -3.14159 -0.00372 0.00000 -0.01483 -0.01477 3.12683 D5 0.52360 -0.01527 0.00000 -0.04562 -0.04482 0.47878 D6 -1.57080 0.01027 0.00000 0.01810 0.01640 -1.55440 D7 2.61799 -0.00389 0.00000 -0.01446 -0.01343 2.60456 D8 -2.61799 -0.02048 0.00000 -0.06706 -0.06633 -2.68433 D9 1.57080 0.00506 0.00000 -0.00333 -0.00512 1.56568 D10 -0.52360 -0.00910 0.00000 -0.03589 -0.03495 -0.55855 D11 2.09440 0.00230 0.00000 -0.00227 -0.00213 2.09226 D12 -2.09440 -0.01470 0.00000 -0.04778 -0.04747 -2.14186 D13 0.00000 -0.01102 0.00000 -0.03859 -0.03776 -0.03776 D14 -2.09440 0.01532 0.00000 0.03306 0.03249 -2.06191 D15 0.00000 -0.00168 0.00000 -0.01244 -0.01285 -0.01285 D16 2.09440 0.00199 0.00000 -0.00326 -0.00314 2.09125 D17 0.00000 -0.00149 0.00000 -0.01192 -0.01235 -0.01235 D18 2.09440 -0.01849 0.00000 -0.05743 -0.05768 2.03671 D19 -2.09440 -0.01481 0.00000 -0.04824 -0.04797 -2.14237 D20 2.69409 -0.00359 0.00000 -0.01332 -0.01226 2.68183 D21 -0.44750 -0.00863 0.00000 -0.03403 -0.03307 -0.48058 D22 0.59970 -0.01529 0.00000 -0.04545 -0.04464 0.55505 D23 -2.54190 -0.02033 0.00000 -0.06616 -0.06545 -2.60735 D24 -1.49470 0.01038 0.00000 0.01857 0.01686 -1.47784 D25 1.64689 0.00534 0.00000 -0.00214 -0.00395 1.64294 D26 -3.14159 -0.00360 0.00000 -0.01435 -0.01428 3.12732 D27 0.00000 -0.00408 0.00000 -0.01615 -0.01607 -0.01607 D28 0.00000 0.00144 0.00000 0.00636 0.00628 0.00629 D29 3.14159 0.00095 0.00000 0.00456 0.00449 -3.13711 Item Value Threshold Converged? Maximum Force 0.106429 0.000450 NO RMS Force 0.024527 0.000300 NO Maximum Displacement 0.821538 0.001800 NO RMS Displacement 0.279968 0.001200 NO Predicted change in Energy=-5.510061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.088451 -2.703104 3.166727 2 1 0 5.660680 -1.782588 2.824060 3 1 0 7.006326 -2.679639 3.718704 4 6 0 5.484927 -3.867123 2.906399 5 1 0 5.925387 -4.769754 3.260045 6 6 0 4.156110 -3.908532 2.130841 7 1 0 4.129276 -3.041564 1.496270 8 1 0 3.383216 -3.827844 2.874874 9 6 0 3.824336 -5.157312 1.218603 10 1 0 2.919540 -5.592950 1.601632 11 1 0 3.650286 -4.798751 0.219386 12 6 0 4.855337 -6.292580 1.077919 13 6 0 4.463656 -7.537042 0.786498 14 1 0 5.185546 -8.320965 0.676734 15 1 0 3.423744 -7.762638 0.661542 16 1 0 5.893870 -6.091369 1.193358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071334 0.000000 3 H 1.071319 1.848202 0.000000 4 C 1.336769 2.093551 2.093946 0.000000 5 H 2.075172 3.030398 2.397368 1.064806 0.000000 6 C 2.502010 2.695166 3.486433 1.539143 2.268732 7 H 2.596795 2.386052 3.653439 2.123159 3.053450 8 H 2.944234 3.061453 3.893244 2.102315 2.738282 9 C 3.865817 4.163941 4.744937 2.696443 2.955013 10 H 4.565383 4.850467 5.447126 3.355906 3.530312 11 H 4.361560 4.463547 5.291396 3.384358 3.797701 12 C 4.332208 4.902816 4.965264 3.102026 2.868045 13 C 5.627824 6.220793 6.217505 4.359505 3.989108 14 H 6.210930 6.898342 6.662835 4.989763 4.453309 15 H 6.243036 6.741021 6.929503 4.945998 4.686982 16 H 3.925861 4.612933 4.388033 2.837078 2.453335 6 7 8 9 10 6 C 0.000000 7 H 1.074725 0.000000 8 H 1.075854 1.753679 0.000000 9 C 1.581677 2.155569 2.169171 0.000000 10 H 2.155558 2.825621 2.225250 1.074777 0.000000 11 H 2.168412 2.224314 2.840001 1.075776 1.753666 12 C 2.698379 3.357273 3.386903 1.539996 2.123927 13 C 3.881743 4.563432 4.391676 2.501712 2.613088 14 H 4.758543 5.446046 5.316798 3.486433 3.665008 15 H 4.189193 4.845935 4.514764 2.694164 2.417755 16 H 2.943376 3.536503 3.775503 2.270698 3.043312 11 12 13 14 15 11 H 0.000000 12 C 2.102558 0.000000 13 C 2.912288 1.336797 0.000000 14 H 3.869390 2.093880 1.071311 0.000000 15 H 3.005237 2.093776 1.071412 1.848217 0.000000 16 H 2.766433 1.064126 2.073890 2.395771 3.029438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805017 -0.544662 -0.133843 2 1 0 3.310663 0.285932 -0.583501 3 1 0 3.327615 -1.472096 -0.013502 4 6 0 1.536298 -0.425475 0.270012 5 1 0 1.054272 -1.262499 0.718178 6 6 0 0.784211 0.908841 0.118598 7 1 0 1.220161 1.428632 -0.714948 8 1 0 0.982490 1.457894 1.022305 9 6 0 -0.780606 0.900104 -0.111567 10 1 0 -1.220481 1.437225 0.708894 11 1 0 -0.981950 1.425564 -1.028435 12 6 0 -1.524894 -0.442757 -0.231354 13 6 0 -2.818208 -0.536799 0.093486 14 1 0 -3.335213 -1.470042 -0.003840 15 1 0 -3.349659 0.320029 0.455881 16 1 0 -1.018813 -1.306142 -0.593032 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3446284 1.5832516 1.4043687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3783542922 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001581 -0.005874 0.000003 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722347. 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) = -231.673731652 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0024 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 -0.010900835 -0.029441989 -0.005261958 2 1 0.003264936 0.003750984 0.000416213 3 1 0.000251823 0.004295719 0.001419913 4 6 0.002762763 0.028338439 -0.009353485 5 1 -0.001294085 -0.008223383 0.001682177 6 6 0.015900318 -0.013092475 0.002257747 7 1 -0.002809474 0.006934142 0.001113965 8 1 -0.007759197 0.001982392 0.000781817 9 6 0.018968110 -0.002997061 0.007614363 10 1 -0.006081277 -0.002781152 -0.003475295 11 1 -0.005395679 0.004016003 -0.004250044 12 6 -0.022909907 -0.019036548 0.001040642 13 6 0.012722251 0.028116000 0.007993173 14 1 -0.002272581 -0.003185720 -0.002201580 15 1 -0.000805341 -0.004939211 -0.000077671 16 1 0.006358175 0.006263860 0.000300024 ------------------------------------------------------------------- Cartesian Forces: Max 0.029441989 RMS 0.010365002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.022681670 RMS 0.006683155 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.90D-02 DEPred=-5.51D-02 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.44D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01202 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03355 Eigenvalues --- 0.03368 0.05215 0.05462 0.10228 0.10274 Eigenvalues --- 0.13411 0.13472 0.15898 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.21791 0.22000 Eigenvalues --- 0.22194 0.27831 0.28342 0.28519 0.36904 Eigenvalues --- 0.37052 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51830 Eigenvalues --- 0.53930 0.71454 RFO step: Lambda=-5.43216016D-03 EMin= 2.36808177D-03 Quartic linear search produced a step of -0.24080. Iteration 1 RMS(Cart)= 0.08222443 RMS(Int)= 0.00256774 Iteration 2 RMS(Cart)= 0.00314377 RMS(Int)= 0.00016322 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00016318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02453 0.00179 -0.00061 0.00483 0.00422 2.02875 R2 2.02450 0.00104 -0.00060 0.00332 0.00272 2.02722 R3 2.52613 -0.02263 0.00839 -0.04982 -0.04143 2.48469 R4 2.01219 0.00699 0.00236 0.00925 0.01162 2.02381 R5 2.90856 -0.01073 0.00039 -0.02880 -0.02841 2.88015 R6 2.03094 0.00501 -0.00215 0.01445 0.01230 2.04324 R7 2.03307 0.00626 -0.00266 0.01803 0.01536 2.04843 R8 2.98894 -0.00844 -0.01897 0.01402 -0.00494 2.98399 R9 2.03104 0.00501 -0.00217 0.01450 0.01233 2.04337 R10 2.03292 0.00616 -0.00263 0.01774 0.01512 2.04804 R11 2.91017 -0.01059 0.00000 -0.02769 -0.02769 2.88248 R12 2.52618 -0.02268 0.00837 -0.04986 -0.04149 2.48469 R13 2.01091 0.00742 0.00267 0.00948 0.01216 2.02306 R14 2.02449 0.00103 -0.00060 0.00328 0.00268 2.02717 R15 2.02468 0.00183 -0.00064 0.00499 0.00435 2.02902 A1 2.08068 -0.00588 0.00330 -0.03183 -0.02854 2.05214 A2 2.10091 0.00331 -0.00157 0.01749 0.01591 2.11682 A3 2.10160 0.00258 -0.00173 0.01436 0.01261 2.11421 A4 2.07912 0.00003 0.00368 0.00014 0.00381 2.08293 A5 2.10754 0.00926 -0.00317 0.03677 0.03359 2.14113 A6 2.09633 -0.00930 -0.00047 -0.03674 -0.03722 2.05911 A7 1.87274 0.00434 0.00913 -0.00788 0.00157 1.87431 A8 1.84391 0.00814 0.01607 0.00589 0.02206 1.86598 A9 2.08628 -0.01798 -0.04230 0.00917 -0.03315 2.05313 A10 1.90700 -0.00462 0.00088 -0.00413 -0.00261 1.90439 A11 1.86620 0.00757 0.01070 0.00814 0.01901 1.88521 A12 1.88324 0.00269 0.00660 -0.01232 -0.00584 1.87740 A13 1.86613 0.00757 0.01072 0.00762 0.01852 1.88465 A14 1.88230 0.00278 0.00682 -0.01191 -0.00521 1.87709 A15 2.08781 -0.01810 -0.04267 0.00934 -0.03335 2.05447 A16 1.90701 -0.00464 0.00087 -0.00396 -0.00244 1.90457 A17 1.87272 0.00441 0.00913 -0.00806 0.00141 1.87412 A18 1.84333 0.00814 0.01621 0.00584 0.02215 1.86548 A19 2.10601 0.00913 -0.00280 0.03571 0.03289 2.13891 A20 2.09911 -0.00940 -0.00114 -0.03621 -0.03737 2.06175 A21 2.07788 0.00025 0.00398 0.00068 0.00464 2.08252 A22 2.10145 0.00255 -0.00170 0.01420 0.01249 2.11394 A23 2.10114 0.00333 -0.00162 0.01766 0.01603 2.11717 A24 2.08060 -0.00588 0.00332 -0.03185 -0.02854 2.05206 D1 -3.13709 -0.00055 -0.00108 -0.02155 -0.02272 3.12337 D2 -0.01681 -0.00126 0.00405 -0.01278 -0.00865 -0.02545 D3 0.00654 -0.00088 -0.00157 -0.03071 -0.03238 -0.02584 D4 3.12683 -0.00159 0.00356 -0.02195 -0.01830 3.10852 D5 0.47878 -0.00078 0.01079 0.01272 0.02339 0.50217 D6 -1.55440 -0.00148 -0.00395 0.01828 0.01468 -1.53972 D7 2.60456 0.00031 0.00323 0.02355 0.02675 2.63131 D8 -2.68433 -0.00139 0.01597 0.02204 0.03776 -2.64656 D9 1.56568 -0.00208 0.00123 0.02759 0.02905 1.59473 D10 -0.55855 -0.00030 0.00842 0.03287 0.04113 -0.51742 D11 2.09226 -0.00010 0.00051 0.07290 0.07346 2.16572 D12 -2.14186 -0.00016 0.01143 0.06618 0.07759 -2.06428 D13 -0.03776 0.00035 0.00909 0.07057 0.07970 0.04194 D14 -2.06191 -0.00055 -0.00782 0.07576 0.06798 -1.99393 D15 -0.01285 -0.00061 0.00309 0.06903 0.07211 0.05926 D16 2.09125 -0.00010 0.00076 0.07343 0.07423 2.16548 D17 -0.01235 -0.00062 0.00297 0.06889 0.07185 0.05950 D18 2.03671 -0.00069 0.01389 0.06217 0.07598 2.11269 D19 -2.14237 -0.00017 0.01155 0.06656 0.07809 -2.06428 D20 2.68183 0.00027 0.00295 0.01977 0.02269 2.70451 D21 -0.48058 -0.00030 0.00796 0.02951 0.03732 -0.44326 D22 0.55505 -0.00077 0.01075 0.00966 0.02028 0.57533 D23 -2.60735 -0.00134 0.01576 0.01940 0.03491 -2.57244 D24 -1.47784 -0.00147 -0.00406 0.01512 0.01141 -1.46643 D25 1.64294 -0.00204 0.00095 0.02486 0.02604 1.66898 D26 3.12732 -0.00150 0.00344 -0.02009 -0.01656 3.11076 D27 -0.01607 -0.00121 0.00387 -0.01192 -0.00796 -0.02404 D28 0.00629 -0.00082 -0.00151 -0.02927 -0.03087 -0.02458 D29 -3.13711 -0.00053 -0.00108 -0.02110 -0.02227 3.12380 Item Value Threshold Converged? Maximum Force 0.022682 0.000450 NO RMS Force 0.006683 0.000300 NO Maximum Displacement 0.313630 0.001800 NO RMS Displacement 0.083249 0.001200 NO Predicted change in Energy=-1.730380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.103035 -2.765731 3.138776 2 1 0 5.695176 -1.807536 2.877885 3 1 0 7.038217 -2.781079 3.664139 4 6 0 5.476252 -3.880580 2.833709 5 1 0 5.919608 -4.820040 3.094079 6 6 0 4.126611 -3.898600 2.125862 7 1 0 4.069664 -3.007621 1.515959 8 1 0 3.365725 -3.850488 2.896419 9 6 0 3.797477 -5.140590 1.207949 10 1 0 2.870033 -5.575330 1.554449 11 1 0 3.661695 -4.773230 0.197415 12 6 0 4.828083 -6.262839 1.136628 13 6 0 4.506130 -7.500667 0.831774 14 1 0 5.253861 -8.266568 0.760744 15 1 0 3.487727 -7.780889 0.638919 16 1 0 5.851394 -6.021966 1.338889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073569 0.000000 3 H 1.072757 1.835685 0.000000 4 C 1.314843 2.085040 2.082847 0.000000 5 H 2.062966 3.028578 2.394497 1.070953 0.000000 6 C 2.493118 2.720016 3.477441 1.524108 2.236366 7 H 2.612785 2.436666 3.671281 2.115896 3.032757 8 H 2.954370 3.098442 3.901311 2.111674 2.738871 9 C 3.831925 4.183205 4.701336 2.654996 2.857215 10 H 4.566864 4.891747 5.443564 3.361705 3.498690 11 H 4.317615 4.485009 5.233330 3.322572 3.673013 12 C 4.226566 4.861435 4.836905 2.995891 2.665466 13 C 5.503815 6.165399 6.058735 4.248989 3.781760 14 H 6.052714 6.811471 6.457880 4.856287 4.215001 15 H 6.183925 6.750315 6.837838 4.897320 4.550658 16 H 3.729073 4.489358 4.161573 2.638323 2.128374 6 7 8 9 10 6 C 0.000000 7 H 1.081234 0.000000 8 H 1.083983 1.763980 0.000000 9 C 1.579061 2.172214 2.168341 0.000000 10 H 2.171849 2.834383 2.240909 1.081302 0.000000 11 H 2.167956 2.241064 2.867694 1.083775 1.763983 12 C 2.657117 3.363856 3.324874 1.525345 2.116885 13 C 3.846243 4.565749 4.345927 2.492721 2.627926 14 H 4.713108 5.443270 5.256227 3.477467 3.681761 15 H 4.206108 4.887937 4.534230 2.718624 2.466624 16 H 2.846557 3.506021 3.649625 2.238870 3.022327 11 12 13 14 15 11 H 0.000000 12 C 2.112230 0.000000 13 C 2.924789 1.314842 0.000000 14 H 3.880173 2.082668 1.072730 0.000000 15 H 3.044865 2.085364 1.073714 1.835743 0.000000 16 H 2.767144 1.070558 2.062391 2.393645 3.028314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744490 -0.580929 -0.117783 2 1 0 3.328276 0.229073 -0.512297 3 1 0 3.225923 -1.533462 -0.009572 4 6 0 1.487490 -0.411239 0.228582 5 1 0 0.929171 -1.244910 0.603032 6 6 0 0.781249 0.935718 0.129413 7 1 0 1.247592 1.486616 -0.675635 8 1 0 0.959194 1.454670 1.064316 9 6 0 -0.777564 0.928627 -0.122551 10 1 0 -1.246543 1.494159 0.670826 11 1 0 -0.958024 1.426582 -1.068089 12 6 0 -1.478494 -0.424275 -0.193472 13 6 0 -2.755764 -0.574478 0.080076 14 1 0 -3.231955 -1.532015 -0.004283 15 1 0 -3.361449 0.256271 0.389691 16 1 0 -0.900637 -1.277514 -0.483575 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0755212 1.6567257 1.4484884 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 214.3963709927 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000036 0.001664 0.000016 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722583. 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) = -231.677125427 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185553 -0.001607155 0.000450287 2 1 0.001792462 0.001803305 0.000522967 3 1 0.000299623 0.002288635 0.000181233 4 6 -0.002826342 -0.000463987 -0.007061508 5 1 -0.002061740 -0.002012481 0.003545527 6 6 0.006062662 -0.008384484 0.001037563 7 1 -0.004153281 0.002109940 0.002379903 8 1 -0.001947191 0.002474339 -0.001342261 9 6 0.009835843 0.001072106 0.003423235 10 1 -0.002808201 0.001138754 -0.004260281 11 1 -0.003478447 0.000022783 -0.000080038 12 6 -0.004453536 0.003485059 0.004794863 13 6 0.001959560 0.000077399 0.000558459 14 1 -0.001382047 -0.001758402 -0.000647707 15 1 -0.000058700 -0.002572572 -0.000234398 16 1 0.002033782 0.002326763 -0.003267846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009835843 RMS 0.003171978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004363295 RMS 0.002022222 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.39D-03 DEPred=-1.73D-03 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5523D-01 Trust test= 1.96D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00248 0.01229 0.01244 Eigenvalues --- 0.02681 0.02682 0.02682 0.02742 0.03530 Eigenvalues --- 0.03544 0.05251 0.05498 0.09934 0.09947 Eigenvalues --- 0.13235 0.13548 0.15003 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.20994 0.22001 Eigenvalues --- 0.22152 0.27650 0.28511 0.28520 0.36528 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37454 0.42299 Eigenvalues --- 0.53930 0.72759 RFO step: Lambda=-5.86857522D-03 EMin= 2.21863369D-03 Quartic linear search produced a step of 0.02129. Iteration 1 RMS(Cart)= 0.16872974 RMS(Int)= 0.01248427 Iteration 2 RMS(Cart)= 0.01613021 RMS(Int)= 0.00030220 Iteration 3 RMS(Cart)= 0.00018034 RMS(Int)= 0.00025663 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02875 0.00080 0.00009 0.00207 0.00216 2.03091 R2 2.02722 0.00032 0.00006 0.00062 0.00068 2.02789 R3 2.48469 0.00394 -0.00088 0.01191 0.01103 2.49572 R4 2.02381 0.00177 0.00025 0.00711 0.00736 2.03117 R5 2.88015 -0.00252 -0.00060 -0.01022 -0.01082 2.86932 R6 2.04324 0.00061 0.00026 0.00080 0.00106 2.04430 R7 2.04843 0.00052 0.00033 0.00030 0.00063 2.04906 R8 2.98399 -0.00349 -0.00011 -0.02594 -0.02604 2.95795 R9 2.04337 0.00059 0.00026 0.00070 0.00096 2.04432 R10 2.04804 0.00052 0.00032 0.00030 0.00062 2.04866 R11 2.88248 -0.00249 -0.00059 -0.01032 -0.01091 2.87158 R12 2.48469 0.00395 -0.00088 0.01193 0.01105 2.49574 R13 2.02306 0.00185 0.00026 0.00756 0.00782 2.03088 R14 2.02717 0.00034 0.00006 0.00067 0.00073 2.02790 R15 2.02902 0.00077 0.00009 0.00196 0.00205 2.03108 A1 2.05214 -0.00320 -0.00061 -0.01978 -0.02040 2.03174 A2 2.11682 0.00176 0.00034 0.01106 0.01139 2.12820 A3 2.11421 0.00144 0.00027 0.00877 0.00903 2.12324 A4 2.08293 -0.00064 0.00008 0.00133 0.00068 2.08360 A5 2.14113 0.00364 0.00072 0.01657 0.01656 2.15769 A6 2.05911 -0.00301 -0.00079 -0.01834 -0.01983 2.03928 A7 1.87431 0.00272 0.00003 0.03060 0.03078 1.90509 A8 1.86598 0.00138 0.00047 0.02092 0.02146 1.88744 A9 2.05313 -0.00429 -0.00071 -0.04322 -0.04362 2.00952 A10 1.90439 -0.00300 -0.00006 -0.04036 -0.04059 1.86379 A11 1.88521 0.00104 0.00040 0.01479 0.01552 1.90073 A12 1.87740 0.00198 -0.00012 0.01439 0.01448 1.89188 A13 1.88465 0.00110 0.00039 0.01538 0.01611 1.90076 A14 1.87709 0.00194 -0.00011 0.01402 0.01412 1.89121 A15 2.05447 -0.00436 -0.00071 -0.04379 -0.04418 2.01028 A16 1.90457 -0.00302 -0.00005 -0.04059 -0.04082 1.86375 A17 1.87412 0.00273 0.00003 0.03081 0.03099 1.90512 A18 1.86548 0.00144 0.00047 0.02126 0.02179 1.88727 A19 2.13891 0.00370 0.00070 0.01707 0.01711 2.15601 A20 2.06175 -0.00306 -0.00080 -0.01908 -0.02053 2.04121 A21 2.08252 -0.00064 0.00010 0.00164 0.00105 2.08357 A22 2.11394 0.00146 0.00027 0.00887 0.00913 2.12307 A23 2.11717 0.00176 0.00034 0.01100 0.01134 2.12851 A24 2.05206 -0.00321 -0.00061 -0.01983 -0.02045 2.03161 D1 3.12337 0.00033 -0.00048 0.02709 0.02683 -3.13299 D2 -0.02545 -0.00096 -0.00018 -0.04573 -0.04613 -0.07158 D3 -0.02584 0.00057 -0.00069 0.03480 0.03432 0.00849 D4 3.10852 -0.00072 -0.00039 -0.03803 -0.03863 3.06989 D5 0.50217 -0.00152 0.00050 -0.16731 -0.16679 0.33537 D6 -1.53972 -0.00010 0.00031 -0.14635 -0.14635 -1.68607 D7 2.63131 -0.00092 0.00057 -0.15291 -0.15254 2.47877 D8 -2.64656 -0.00278 0.00080 -0.23911 -0.23796 -2.88453 D9 1.59473 -0.00136 0.00062 -0.21815 -0.21752 1.37721 D10 -0.51742 -0.00218 0.00088 -0.22471 -0.22371 -0.74113 D11 2.16572 0.00037 0.00156 -0.04734 -0.04579 2.11993 D12 -2.06428 -0.00158 0.00165 -0.07951 -0.07785 -2.14213 D13 0.04194 -0.00109 0.00170 -0.07005 -0.06834 -0.02640 D14 -1.99393 0.00181 0.00145 -0.02502 -0.02361 -2.01753 D15 0.05926 -0.00014 0.00154 -0.05720 -0.05567 0.00360 D16 2.16548 0.00035 0.00158 -0.04773 -0.04615 2.11933 D17 0.05950 -0.00012 0.00153 -0.05703 -0.05550 0.00400 D18 2.11269 -0.00206 0.00162 -0.08920 -0.08756 2.02513 D19 -2.06428 -0.00158 0.00166 -0.07973 -0.07805 -2.14233 D20 2.70451 -0.00086 0.00048 -0.14696 -0.14668 2.55783 D21 -0.44326 -0.00208 0.00079 -0.21634 -0.21541 -0.65867 D22 0.57533 -0.00150 0.00043 -0.16195 -0.16150 0.41383 D23 -2.57244 -0.00272 0.00074 -0.23133 -0.23023 -2.80267 D24 -1.46643 -0.00008 0.00024 -0.14098 -0.14106 -1.60749 D25 1.66898 -0.00130 0.00055 -0.21036 -0.20979 1.45919 D26 3.11076 -0.00069 -0.00035 -0.03685 -0.03743 3.07333 D27 -0.02404 -0.00090 -0.00017 -0.04328 -0.04368 -0.06772 D28 -0.02458 0.00054 -0.00066 0.03338 0.03295 0.00837 D29 3.12380 0.00034 -0.00047 0.02695 0.02670 -3.13268 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.482492 0.001800 NO RMS Displacement 0.176966 0.001200 NO Predicted change in Energy=-4.382545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.155624 -2.911993 3.083761 2 1 0 5.910951 -1.936873 2.703915 3 1 0 7.058977 -2.987689 3.658043 4 6 0 5.387919 -3.962603 2.857837 5 1 0 5.667840 -4.917456 3.264283 6 6 0 4.057392 -3.890793 2.129813 7 1 0 4.014991 -2.973772 1.557489 8 1 0 3.269045 -3.833433 2.872077 9 6 0 3.753830 -5.096524 1.178938 10 1 0 2.833537 -5.569195 1.495096 11 1 0 3.580257 -4.709338 0.181320 12 6 0 4.849938 -6.145619 1.094988 13 6 0 4.615102 -7.433996 0.924249 14 1 0 5.413736 -8.141174 0.807362 15 1 0 3.616826 -7.831158 0.894243 16 1 0 5.864723 -5.792138 1.110180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074712 0.000000 3 H 1.073115 1.825524 0.000000 4 C 1.320679 2.097816 2.093613 0.000000 5 H 2.071812 3.042530 2.411288 1.074848 0.000000 6 C 2.504125 2.753738 3.487204 1.518381 2.221396 7 H 2.629759 2.446245 3.698428 2.133922 3.069684 8 H 3.037466 3.256514 3.961894 2.122856 2.661418 9 C 3.764192 4.118509 4.638657 2.602831 2.836223 10 H 4.541018 4.911770 5.403411 3.311053 3.404123 11 H 4.276345 4.413862 5.210870 3.314966 3.729071 12 C 4.014520 4.629032 4.628350 2.857031 2.623583 13 C 5.242634 5.921553 5.763315 4.048035 3.594021 14 H 5.751237 6.506726 6.114868 4.654629 4.061205 15 H 5.952954 6.578792 6.553334 4.685957 4.279416 16 H 3.503553 4.171954 3.972755 2.574655 2.333236 6 7 8 9 10 6 C 0.000000 7 H 1.081794 0.000000 8 H 1.084314 1.738849 0.000000 9 C 1.565280 2.171999 2.167287 0.000000 10 H 2.172032 2.852358 2.258011 1.081810 0.000000 11 H 2.166633 2.257215 2.846794 1.084104 1.738664 12 C 2.604464 3.312349 3.317149 1.519573 2.135000 13 C 3.784008 4.544747 4.309288 2.504084 2.641462 14 H 4.653417 5.405665 5.236352 3.487585 3.707489 15 H 4.152976 4.918600 4.473766 2.752825 2.468003 16 H 2.814465 3.400703 3.698426 2.223618 3.063650 11 12 13 14 15 11 H 0.000000 12 C 2.123625 0.000000 13 C 3.007759 1.320687 0.000000 14 H 3.940948 2.093522 1.073116 0.000000 15 H 3.202398 2.098071 1.074799 1.825526 0.000000 16 H 2.693329 1.074694 2.071671 2.411028 3.042576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.609727 -0.676745 -0.143006 2 1 0 3.196699 0.019486 -0.713735 3 1 0 3.054246 -1.635515 0.043374 4 6 0 1.405857 -0.371841 0.306353 5 1 0 0.857815 -1.096992 0.880029 6 6 0 0.770989 0.998221 0.147125 7 1 0 1.276852 1.533940 -0.644952 8 1 0 0.940193 1.556999 1.060839 9 6 0 -0.766088 0.988483 -0.148512 10 1 0 -1.275842 1.543442 0.627687 11 1 0 -0.938434 1.519597 -1.077758 12 6 0 -1.392611 -0.390680 -0.268840 13 6 0 -2.626705 -0.667055 0.111743 14 1 0 -3.060003 -1.636436 -0.043601 15 1 0 -3.251013 0.064090 0.592223 16 1 0 -0.807524 -1.150910 -0.753291 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9298115 1.8036655 1.5433850 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 216.0837009311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002914 0.000874 -0.000062 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722726. 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) = -231.681520233 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.001542773 -0.005095470 -0.002671221 2 1 0.000094250 -0.000078365 -0.000007044 3 1 0.000435435 0.000084952 -0.000228642 4 6 -0.001428902 0.008556753 0.004440593 5 1 -0.001586594 -0.000087370 0.000286421 6 6 0.003665884 -0.001777829 -0.000129589 7 1 0.000726226 0.001794379 0.000860372 8 1 -0.000117903 -0.000577569 0.001301189 9 6 0.003321814 -0.001582172 0.002013713 10 1 -0.000571007 -0.001868435 -0.000888625 11 1 0.000880958 0.000312768 -0.001157397 12 6 -0.004780795 -0.005314351 -0.006192080 13 6 0.001558279 0.004879814 0.003039245 14 1 0.000062237 -0.000322880 0.000241507 15 1 0.000104828 -0.000070430 0.000186046 16 1 -0.000821938 0.001146206 -0.001094487 ------------------------------------------------------------------- Cartesian Forces: Max 0.008556753 RMS 0.002538079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005134420 RMS 0.001740724 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.39D-03 DEPred=-4.38D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 8.4853D-01 2.1178D+00 Trust test= 1.00D+00 RLast= 7.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00225 0.00239 0.01251 0.01738 Eigenvalues --- 0.02672 0.02681 0.02682 0.02766 0.03645 Eigenvalues --- 0.03675 0.05250 0.05694 0.09617 0.09766 Eigenvalues --- 0.12807 0.13044 0.14389 0.15970 0.16000 Eigenvalues --- 0.16000 0.16001 0.16421 0.20232 0.22003 Eigenvalues --- 0.22008 0.27675 0.28241 0.28519 0.36700 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37418 0.45121 Eigenvalues --- 0.53930 0.79974 RFO step: Lambda=-3.17350589D-03 EMin= 1.81719715D-03 Quartic linear search produced a step of 0.45512. Iteration 1 RMS(Cart)= 0.18860236 RMS(Int)= 0.02067977 Iteration 2 RMS(Cart)= 0.04100726 RMS(Int)= 0.00052985 Iteration 3 RMS(Cart)= 0.00069867 RMS(Int)= 0.00027467 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00027467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00009 0.00098 -0.00081 0.00017 2.03108 R2 2.02789 0.00024 0.00031 0.00021 0.00051 2.02841 R3 2.49572 -0.00513 0.00502 -0.00228 0.00274 2.49846 R4 2.03117 -0.00023 0.00335 0.00042 0.00377 2.03494 R5 2.86932 -0.00282 -0.00493 -0.00961 -0.01454 2.85479 R6 2.04430 0.00104 0.00048 0.00102 0.00150 2.04580 R7 2.04906 0.00095 0.00028 0.00017 0.00045 2.04951 R8 2.95795 0.00456 -0.01185 0.00420 -0.00765 2.95030 R9 2.04432 0.00104 0.00044 0.00101 0.00145 2.04577 R10 2.04866 0.00104 0.00028 0.00048 0.00076 2.04942 R11 2.87158 -0.00281 -0.00496 -0.00988 -0.01485 2.85673 R12 2.49574 -0.00513 0.00503 -0.00228 0.00275 2.49849 R13 2.03088 -0.00041 0.00356 0.00003 0.00359 2.03446 R14 2.02790 0.00023 0.00033 0.00020 0.00053 2.02842 R15 2.03108 -0.00008 0.00093 -0.00081 0.00012 2.03120 A1 2.03174 -0.00016 -0.00928 0.00249 -0.00684 2.02490 A2 2.12820 -0.00006 0.00518 -0.00221 0.00292 2.13112 A3 2.12324 0.00022 0.00411 -0.00028 0.00379 2.12703 A4 2.08360 0.00020 0.00031 0.00895 0.00835 2.09196 A5 2.15769 0.00233 0.00754 0.00977 0.01640 2.17409 A6 2.03928 -0.00246 -0.00903 -0.01229 -0.02223 2.01705 A7 1.90509 -0.00149 0.01401 0.00002 0.01428 1.91937 A8 1.88744 -0.00257 0.00977 -0.01219 -0.00236 1.88508 A9 2.00952 0.00409 -0.01985 -0.01105 -0.03068 1.97883 A10 1.86379 0.00054 -0.01847 0.00580 -0.01287 1.85092 A11 1.90073 -0.00059 0.00706 0.01151 0.01877 1.91950 A12 1.89188 -0.00019 0.00659 0.00699 0.01349 1.90538 A13 1.90076 -0.00064 0.00733 0.01073 0.01826 1.91902 A14 1.89121 -0.00018 0.00643 0.00760 0.01396 1.90517 A15 2.01028 0.00412 -0.02011 -0.01109 -0.03098 1.97930 A16 1.86375 0.00052 -0.01858 0.00544 -0.01334 1.85041 A17 1.90512 -0.00148 0.01411 -0.00018 0.01416 1.91928 A18 1.88727 -0.00256 0.00992 -0.01141 -0.00142 1.88586 A19 2.15601 0.00235 0.00778 0.01000 0.01705 2.17306 A20 2.04121 -0.00247 -0.00935 -0.01315 -0.02323 2.01798 A21 2.08357 0.00018 0.00048 0.00865 0.00840 2.09196 A22 2.12307 0.00019 0.00415 -0.00045 0.00365 2.12672 A23 2.12851 -0.00001 0.00516 -0.00192 0.00319 2.13169 A24 2.03161 -0.00017 -0.00931 0.00238 -0.00697 2.02464 D1 -3.13299 -0.00052 0.01221 -0.04647 -0.03447 3.11573 D2 -0.07158 0.00040 -0.02099 0.05143 0.03064 -0.04094 D3 0.00849 -0.00011 0.01562 -0.03154 -0.01612 -0.00763 D4 3.06989 0.00080 -0.01758 0.06637 0.04899 3.11888 D5 0.33537 -0.00264 -0.07591 -0.18222 -0.25790 0.07747 D6 -1.68607 -0.00108 -0.06661 -0.18246 -0.24892 -1.93499 D7 2.47877 -0.00165 -0.06943 -0.17496 -0.24435 2.23442 D8 -2.88453 -0.00164 -0.10830 -0.08574 -0.19409 -3.07862 D9 1.37721 -0.00009 -0.09900 -0.08599 -0.18511 1.19211 D10 -0.74113 -0.00065 -0.10182 -0.07848 -0.18054 -0.92167 D11 2.11993 -0.00096 -0.02084 -0.07471 -0.09563 2.02430 D12 -2.14213 -0.00077 -0.03543 -0.05843 -0.09377 -2.23590 D13 -0.02640 -0.00144 -0.03110 -0.07495 -0.10604 -0.13243 D14 -2.01753 -0.00046 -0.01074 -0.07356 -0.08447 -2.10200 D15 0.00360 -0.00028 -0.02533 -0.05727 -0.08262 -0.07902 D16 2.11933 -0.00095 -0.02101 -0.07380 -0.09488 2.02444 D17 0.00400 -0.00024 -0.02526 -0.05675 -0.08201 -0.07801 D18 2.02513 -0.00006 -0.03985 -0.04046 -0.08016 1.94497 D19 -2.14233 -0.00073 -0.03552 -0.05698 -0.09242 -2.23475 D20 2.55783 -0.00171 -0.06676 -0.19579 -0.26253 2.29530 D21 -0.65867 -0.00084 -0.09804 -0.10955 -0.20780 -0.86647 D22 0.41383 -0.00266 -0.07350 -0.20182 -0.27512 0.13871 D23 -2.80267 -0.00179 -0.10478 -0.11558 -0.22039 -3.02306 D24 -1.60749 -0.00110 -0.06420 -0.20196 -0.26604 -1.87353 D25 1.45919 -0.00023 -0.09548 -0.11572 -0.21130 1.24789 D26 3.07333 0.00064 -0.01704 0.05714 0.04028 3.11361 D27 -0.06772 0.00022 -0.01988 0.04171 0.02200 -0.04572 D28 0.00837 -0.00015 0.01500 -0.03020 -0.01538 -0.00701 D29 -3.13268 -0.00056 0.01215 -0.04564 -0.03366 3.11685 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.656769 0.001800 NO RMS Displacement 0.223425 0.001200 NO Predicted change in Energy=-3.535380D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.198393 -3.122393 3.017044 2 1 0 6.126784 -2.177165 2.510471 3 1 0 7.087317 -3.279143 3.597907 4 6 0 5.258435 -4.046682 2.916107 5 1 0 5.378419 -4.990665 3.420181 6 6 0 3.973055 -3.880773 2.139931 7 1 0 3.974710 -2.930913 1.620547 8 1 0 3.155772 -3.832161 2.851226 9 6 0 3.705228 -5.040642 1.129777 10 1 0 2.810449 -5.579344 1.414630 11 1 0 3.502622 -4.620301 0.150787 12 6 0 4.865321 -6.000687 0.996415 13 6 0 4.758238 -7.317291 1.052507 14 1 0 5.608294 -7.960615 0.927137 15 1 0 3.820386 -7.807125 1.241790 16 1 0 5.827266 -5.547853 0.827136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074802 0.000000 3 H 1.073386 1.821949 0.000000 4 C 1.322127 2.100873 2.097326 0.000000 5 H 2.079739 3.050148 2.425124 1.076842 0.000000 6 C 2.509302 2.770944 3.490886 1.510688 2.201351 7 H 2.632800 2.447759 3.703990 2.138075 3.074355 8 H 3.128707 3.417900 4.039852 2.114573 2.570214 9 C 3.668423 3.996217 4.542364 2.567369 2.836902 10 H 4.481351 4.875835 5.324399 3.255168 3.311079 11 H 4.210266 4.292231 5.150862 3.325494 3.787442 12 C 3.760931 4.301508 4.371708 2.767289 2.675454 13 C 4.850838 5.515385 5.311338 3.797379 3.376936 14 H 5.303237 6.018644 5.588980 4.404234 3.884420 15 H 5.545554 6.214940 6.060260 4.360305 3.886555 16 H 3.288813 3.779533 3.796307 2.634555 2.689944 6 7 8 9 10 6 C 0.000000 7 H 1.082588 0.000000 8 H 1.084552 1.731322 0.000000 9 C 1.561230 2.182758 2.173871 0.000000 10 H 2.182397 2.900361 2.288166 1.082575 0.000000 11 H 2.173684 2.288469 2.834403 1.084508 1.730944 12 C 2.568619 3.256722 3.326468 1.511717 2.138909 13 C 3.688992 4.491871 4.236676 2.509568 2.635427 14 H 4.559604 5.333603 5.173115 3.491270 3.706216 15 H 4.030658 4.893334 4.339624 2.771143 2.452112 16 H 2.817922 3.303005 3.765291 2.202703 3.073650 11 12 13 14 15 11 H 0.000000 12 C 2.116011 0.000000 13 C 3.108606 1.322143 0.000000 14 H 4.024211 2.097172 1.073396 0.000000 15 H 3.383358 2.101266 1.074864 1.821863 0.000000 16 H 2.592638 1.076592 2.079549 2.424741 3.050216 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.409532 -0.794907 -0.178977 2 1 0 2.950573 -0.237521 -0.921807 3 1 0 2.786992 -1.775219 0.041637 4 6 0 1.331229 -0.312183 0.414538 5 1 0 0.803053 -0.911456 1.136682 6 6 0 0.763969 1.066741 0.171717 7 1 0 1.322596 1.563786 -0.611149 8 1 0 0.917511 1.655333 1.069625 9 6 0 -0.756749 1.057654 -0.181512 10 1 0 -1.317956 1.571331 0.588652 11 1 0 -0.913653 1.622986 -1.093620 12 6 0 -1.316778 -0.331095 -0.388951 13 6 0 -2.428951 -0.780933 0.166728 14 1 0 -2.801521 -1.768123 -0.030316 15 1 0 -3.005123 -0.188221 0.853787 16 1 0 -0.755990 -0.964562 -1.054749 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6998850 2.0304094 1.6872832 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 218.2720754721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001373 -0.001170 0.000339 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722977. 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) = -231.684348589 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003761691 -0.005730931 -0.002046845 2 1 -0.001105582 0.000019588 0.000446725 3 1 -0.000250644 -0.000465567 0.000404007 4 6 0.005316523 0.007355456 0.003035714 5 1 -0.000491555 0.001643134 0.000424980 6 6 0.000220041 0.003227319 0.002327147 7 1 0.002487229 0.000451728 -0.000552721 8 1 -0.001441855 -0.001729823 0.000327637 9 6 -0.000924644 -0.002950427 -0.002191237 10 1 0.000808112 -0.002039266 0.001311231 11 1 0.000766808 0.002163650 -0.000647582 12 6 -0.001408839 -0.009195569 -0.002543748 13 6 0.001156404 0.006854912 0.001919801 14 1 0.000377418 0.000433336 -0.000320162 15 1 -0.000381778 0.000760584 -0.000745551 16 1 -0.001365944 -0.000798125 -0.001149397 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195569 RMS 0.002710524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008072190 RMS 0.002278137 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 4 5 DE= -2.83D-03 DEPred=-3.54D-03 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 8.56D-01 DXNew= 1.4270D+00 2.5680D+00 Trust test= 8.00D-01 RLast= 8.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00235 0.00373 0.01262 0.01766 Eigenvalues --- 0.02681 0.02682 0.02745 0.02784 0.03800 Eigenvalues --- 0.03803 0.05241 0.05802 0.09397 0.09612 Eigenvalues --- 0.12889 0.13186 0.14342 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16224 0.20063 0.21933 Eigenvalues --- 0.22001 0.27632 0.28225 0.28524 0.36635 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37424 0.43627 Eigenvalues --- 0.53930 0.75239 RFO step: Lambda=-1.33206493D-03 EMin= 2.06409987D-03 Quartic linear search produced a step of 0.24203. Iteration 1 RMS(Cart)= 0.10517443 RMS(Int)= 0.00452723 Iteration 2 RMS(Cart)= 0.00629442 RMS(Int)= 0.00007556 Iteration 3 RMS(Cart)= 0.00001991 RMS(Int)= 0.00007429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 -0.00012 0.00004 -0.00099 -0.00095 2.03013 R2 2.02841 0.00008 0.00012 -0.00043 -0.00031 2.02810 R3 2.49846 -0.00805 0.00066 -0.00631 -0.00564 2.49282 R4 2.03494 -0.00130 0.00091 -0.00331 -0.00240 2.03254 R5 2.85479 0.00060 -0.00352 0.00634 0.00282 2.85761 R6 2.04580 0.00067 0.00036 -0.00080 -0.00043 2.04536 R7 2.04951 0.00122 0.00011 0.00033 0.00044 2.04995 R8 2.95030 0.00654 -0.00185 0.01137 0.00952 2.95981 R9 2.04577 0.00069 0.00035 -0.00074 -0.00039 2.04538 R10 2.04942 0.00128 0.00018 0.00052 0.00071 2.05013 R11 2.85673 0.00024 -0.00359 0.00451 0.00092 2.85765 R12 2.49849 -0.00807 0.00067 -0.00636 -0.00569 2.49279 R13 2.03446 -0.00138 0.00087 -0.00333 -0.00246 2.03200 R14 2.02842 0.00008 0.00013 -0.00043 -0.00030 2.02812 R15 2.03120 -0.00014 0.00003 -0.00112 -0.00109 2.03011 A1 2.02490 0.00095 -0.00166 0.01117 0.00931 2.03421 A2 2.13112 -0.00066 0.00071 -0.00659 -0.00609 2.12504 A3 2.12703 -0.00028 0.00092 -0.00396 -0.00325 2.12378 A4 2.09196 -0.00027 0.00202 0.00006 0.00194 2.09390 A5 2.17409 0.00013 0.00397 -0.00525 -0.00142 2.17268 A6 2.01705 0.00014 -0.00538 0.00497 -0.00056 2.01649 A7 1.91937 -0.00304 0.00346 -0.01175 -0.00826 1.91111 A8 1.88508 -0.00172 -0.00057 0.00641 0.00583 1.89091 A9 1.97883 0.00706 -0.00743 0.00451 -0.00292 1.97591 A10 1.85092 0.00197 -0.00312 0.01799 0.01487 1.86578 A11 1.91950 -0.00167 0.00454 -0.00277 0.00177 1.92127 A12 1.90538 -0.00292 0.00327 -0.01329 -0.01006 1.89531 A13 1.91902 -0.00180 0.00442 -0.00361 0.00080 1.91982 A14 1.90517 -0.00284 0.00338 -0.01167 -0.00832 1.89684 A15 1.97930 0.00730 -0.00750 0.00547 -0.00203 1.97728 A16 1.85041 0.00203 -0.00323 0.01841 0.01517 1.86558 A17 1.91928 -0.00311 0.00343 -0.01258 -0.00912 1.91016 A18 1.88586 -0.00193 -0.00034 0.00506 0.00472 1.89058 A19 2.17306 0.00013 0.00413 -0.00489 -0.00087 2.17220 A20 2.01798 0.00011 -0.00562 0.00428 -0.00145 2.01653 A21 2.09196 -0.00025 0.00203 0.00043 0.00236 2.09433 A22 2.12672 -0.00027 0.00088 -0.00389 -0.00317 2.12355 A23 2.13169 -0.00067 0.00077 -0.00678 -0.00618 2.12552 A24 2.02464 0.00096 -0.00169 0.01122 0.00937 2.03401 D1 3.11573 0.00082 -0.00834 0.04415 0.03573 -3.13172 D2 -0.04094 0.00068 0.00742 0.02589 0.03337 -0.00757 D3 -0.00763 -0.00015 -0.00390 0.00155 -0.00242 -0.01005 D4 3.11888 -0.00029 0.01186 -0.01671 -0.00478 3.11410 D5 0.07747 -0.00063 -0.06242 0.00603 -0.05636 0.02111 D6 -1.93499 -0.00041 -0.06025 -0.01268 -0.07286 -2.00785 D7 2.23442 -0.00002 -0.05914 -0.00327 -0.06236 2.17206 D8 -3.07862 -0.00077 -0.04698 -0.01156 -0.05860 -3.13722 D9 1.19211 -0.00054 -0.04480 -0.03027 -0.07511 1.11700 D10 -0.92167 -0.00016 -0.04370 -0.02086 -0.06460 -0.98627 D11 2.02430 -0.00039 -0.02314 -0.08868 -0.11183 1.91248 D12 -2.23590 -0.00059 -0.02270 -0.07523 -0.09791 -2.33381 D13 -0.13243 -0.00024 -0.02566 -0.07344 -0.09909 -0.23152 D14 -2.10200 -0.00053 -0.02044 -0.10289 -0.12337 -2.22537 D15 -0.07902 -0.00073 -0.02000 -0.08945 -0.10945 -0.18847 D16 2.02444 -0.00038 -0.02296 -0.08765 -0.11063 1.91382 D17 -0.07801 -0.00077 -0.01985 -0.09042 -0.11028 -0.18829 D18 1.94497 -0.00097 -0.01940 -0.07697 -0.09636 1.84861 D19 -2.23475 -0.00062 -0.02237 -0.07518 -0.09754 -2.33229 D20 2.29530 -0.00031 -0.06354 -0.06094 -0.12443 2.17086 D21 -0.86647 -0.00038 -0.05029 -0.07149 -0.12183 -0.98830 D22 0.13871 -0.00087 -0.06659 -0.05061 -0.11717 0.02154 D23 -3.02306 -0.00095 -0.05334 -0.06116 -0.11456 -3.13762 D24 -1.87353 -0.00056 -0.06439 -0.06862 -0.13295 -2.00648 D25 1.24789 -0.00063 -0.05114 -0.07918 -0.13035 1.11754 D26 3.11361 -0.00024 0.00975 -0.01179 -0.00198 3.11163 D27 -0.04572 0.00063 0.00532 0.02663 0.03202 -0.01370 D28 -0.00701 -0.00016 -0.00372 -0.00086 -0.00465 -0.01166 D29 3.11685 0.00070 -0.00815 0.03757 0.02935 -3.13698 Item Value Threshold Converged? Maximum Force 0.008072 0.000450 NO RMS Force 0.002278 0.000300 NO Maximum Displacement 0.410615 0.001800 NO RMS Displacement 0.106980 0.001200 NO Predicted change in Energy=-9.137573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.210390 -3.214946 3.012783 2 1 0 6.195561 -2.288002 2.469946 3 1 0 7.070810 -3.396958 3.627888 4 6 0 5.212891 -4.075457 2.944603 5 1 0 5.253726 -4.991093 3.507454 6 6 0 3.957714 -3.868203 2.127128 7 1 0 4.021434 -2.924947 1.600150 8 1 0 3.115909 -3.793273 2.807212 9 6 0 3.680622 -5.031598 1.115734 10 1 0 2.822221 -5.606318 1.438790 11 1 0 3.427624 -4.601645 0.152351 12 6 0 4.863209 -5.955236 0.928280 13 6 0 4.826354 -7.261266 1.110022 14 1 0 5.687172 -7.878658 0.937822 15 1 0 3.930151 -7.763851 1.423582 16 1 0 5.774901 -5.482303 0.609848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074298 0.000000 3 H 1.073222 1.826656 0.000000 4 C 1.319141 2.094262 2.092631 0.000000 5 H 2.077163 3.044697 2.420241 1.075574 0.000000 6 C 2.507125 2.760891 3.487939 1.512180 2.201324 7 H 2.621290 2.426741 3.692318 2.133260 3.070068 8 H 3.154764 3.444393 4.058549 2.120339 2.548602 9 C 3.646745 3.960572 4.525079 2.570373 2.862975 10 H 4.435742 4.842926 5.265352 3.213458 3.251168 11 H 4.224783 4.287851 5.177203 3.355700 3.839666 12 C 3.697193 4.195295 4.325063 2.778741 2.781045 13 C 4.680680 5.334555 5.129338 3.696549 3.329266 14 H 5.131222 5.819047 5.407083 4.326251 3.889591 15 H 5.330815 6.017631 5.813128 4.190844 3.712487 16 H 3.332365 3.720280 3.890580 2.783190 2.984800 6 7 8 9 10 6 C 0.000000 7 H 1.082358 0.000000 8 H 1.084787 1.740967 0.000000 9 C 1.566265 2.188331 2.171047 0.000000 10 H 2.187281 2.941752 2.290407 1.082369 0.000000 11 H 2.172252 2.293480 2.792654 1.084884 1.740921 12 C 2.571549 3.215998 3.355223 1.512203 2.132604 13 C 3.647179 4.437543 4.222919 2.506822 2.619827 14 H 4.526503 5.268075 5.176522 3.487642 3.690860 15 H 3.958764 4.842985 4.282862 2.760841 2.425425 16 H 2.865244 3.255060 3.840764 2.201149 3.069340 11 12 13 14 15 11 H 0.000000 12 C 2.120183 0.000000 13 C 3.153912 1.319130 0.000000 14 H 4.057257 2.092501 1.073235 0.000000 15 H 3.445012 2.094519 1.074286 1.826545 0.000000 16 H 2.548445 1.075289 2.077167 2.420286 3.044787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332004 -0.838289 -0.196534 2 1 0 2.843704 -0.321556 -0.987272 3 1 0 2.701594 -1.813397 0.057183 4 6 0 1.315848 -0.294002 0.444801 5 1 0 0.830071 -0.833651 1.238311 6 6 0 0.766199 1.086372 0.163480 7 1 0 1.319882 1.536782 -0.650194 8 1 0 0.932790 1.705056 1.038832 9 6 0 -0.765520 1.086031 -0.163665 10 1 0 -1.318212 1.535020 0.651481 11 1 0 -0.934251 1.705795 -1.037962 12 6 0 -1.316380 -0.293764 -0.445579 13 6 0 -2.332113 -0.837495 0.196874 14 1 0 -2.704249 -1.811197 -0.058571 15 1 0 -2.838957 -0.323413 0.992437 16 1 0 -0.832603 -0.832553 -1.240509 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2802990 2.1211189 1.7429747 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 218.8104706933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004130 -0.003945 -0.000607 Ang= -0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723075. 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) = -231.685483904 A.U. after 13 cycles NFock= 13 Conv=0.19D-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 -0.003797406 -0.002550825 0.000905709 2 1 0.000586398 -0.000002745 -0.000572789 3 1 0.000401189 0.000011757 -0.000413058 4 6 0.001191255 0.003640743 0.001990083 5 1 0.000384815 0.000270266 -0.000382575 6 6 0.001631747 0.000645567 0.001758256 7 1 0.001179567 0.000277266 -0.000738596 8 1 -0.001023598 0.000112272 -0.000120347 9 6 0.000984185 -0.002030563 -0.000991761 10 1 0.000114976 -0.000908377 0.001001755 11 1 -0.000654405 0.000774883 -0.000216723 12 6 -0.001388065 -0.003628580 -0.001949192 13 6 0.000286014 0.004262051 -0.001598778 14 1 0.000063929 -0.000221566 0.000584988 15 1 0.000008128 -0.000301358 0.000488072 16 1 0.000031271 -0.000350791 0.000254956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262051 RMS 0.001447804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004088949 RMS 0.001194642 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 5 6 DE= -1.14D-03 DEPred=-9.14D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 2.4000D+00 1.4243D+00 Trust test= 1.24D+00 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00246 0.00530 0.01264 0.01804 Eigenvalues --- 0.02682 0.02682 0.02726 0.03408 0.03853 Eigenvalues --- 0.03954 0.05271 0.05930 0.09342 0.09490 Eigenvalues --- 0.12851 0.13440 0.14391 0.15998 0.15999 Eigenvalues --- 0.16000 0.16003 0.16642 0.20074 0.21980 Eigenvalues --- 0.22000 0.27597 0.28299 0.28543 0.34867 Eigenvalues --- 0.37209 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37263 0.37432 0.37896 Eigenvalues --- 0.53930 0.66694 RFO step: Lambda=-1.92902734D-03 EMin= 8.91549780D-04 Quartic linear search produced a step of 1.03341. Iteration 1 RMS(Cart)= 0.16802751 RMS(Int)= 0.04447040 Iteration 2 RMS(Cart)= 0.08135763 RMS(Int)= 0.00226590 Iteration 3 RMS(Cart)= 0.00435870 RMS(Int)= 0.00007459 Iteration 4 RMS(Cart)= 0.00000773 RMS(Int)= 0.00007453 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03013 0.00028 -0.00099 0.00054 -0.00045 2.02968 R2 2.02810 0.00008 -0.00032 -0.00023 -0.00055 2.02755 R3 2.49282 -0.00379 -0.00583 0.00024 -0.00559 2.48723 R4 2.03254 -0.00042 -0.00248 -0.00100 -0.00348 2.02906 R5 2.85761 -0.00039 0.00291 -0.00027 0.00264 2.86025 R6 2.04536 0.00067 -0.00045 0.00021 -0.00024 2.04512 R7 2.04995 0.00073 0.00046 -0.00027 0.00019 2.05014 R8 2.95981 0.00345 0.00983 0.00567 0.01550 2.97532 R9 2.04538 0.00069 -0.00040 0.00026 -0.00014 2.04524 R10 2.05013 0.00065 0.00073 -0.00048 0.00026 2.05039 R11 2.85765 -0.00036 0.00095 -0.00072 0.00023 2.85788 R12 2.49279 -0.00378 -0.00588 0.00025 -0.00563 2.48716 R13 2.03200 -0.00020 -0.00254 0.00003 -0.00251 2.02949 R14 2.02812 0.00008 -0.00031 -0.00020 -0.00052 2.02761 R15 2.03011 0.00028 -0.00113 0.00045 -0.00068 2.02943 A1 2.03421 -0.00040 0.00962 -0.00043 0.00896 2.04316 A2 2.12504 0.00023 -0.00629 0.00070 -0.00582 2.11922 A3 2.12378 0.00019 -0.00336 0.00060 -0.00299 2.12079 A4 2.09390 -0.00033 0.00201 -0.00008 0.00183 2.09573 A5 2.17268 0.00009 -0.00146 -0.00206 -0.00362 2.16905 A6 2.01649 0.00024 -0.00057 0.00254 0.00188 2.01837 A7 1.91111 -0.00115 -0.00854 0.00395 -0.00462 1.90649 A8 1.89091 -0.00123 0.00603 0.00313 0.00909 1.90001 A9 1.97591 0.00409 -0.00302 -0.00014 -0.00320 1.97271 A10 1.86578 0.00081 0.01536 0.00113 0.01651 1.88229 A11 1.92127 -0.00140 0.00183 -0.00375 -0.00195 1.91931 A12 1.89531 -0.00128 -0.01040 -0.00422 -0.01460 1.88072 A13 1.91982 -0.00124 0.00082 -0.00116 -0.00037 1.91945 A14 1.89684 -0.00138 -0.00860 -0.00670 -0.01528 1.88156 A15 1.97728 0.00388 -0.00209 -0.00185 -0.00399 1.97329 A16 1.86558 0.00079 0.01568 0.00128 0.01698 1.88255 A17 1.91016 -0.00108 -0.00942 0.00564 -0.00382 1.90634 A18 1.89058 -0.00113 0.00488 0.00293 0.00773 1.89831 A19 2.17220 0.00015 -0.00090 -0.00110 -0.00214 2.17005 A20 2.01653 0.00026 -0.00150 0.00211 0.00047 2.01700 A21 2.09433 -0.00040 0.00244 -0.00057 0.00172 2.09605 A22 2.12355 0.00023 -0.00327 0.00103 -0.00242 2.12113 A23 2.12552 0.00015 -0.00638 -0.00021 -0.00677 2.11875 A24 2.03401 -0.00037 0.00968 -0.00023 0.00927 2.04328 D1 -3.13172 -0.00076 0.03693 -0.04128 -0.00435 -3.13607 D2 -0.00757 -0.00046 0.03449 -0.01215 0.02234 0.01477 D3 -0.01005 0.00028 -0.00250 0.01297 0.01047 0.00041 D4 3.11410 0.00057 -0.00494 0.04209 0.03716 -3.13193 D5 0.02111 -0.00042 -0.05824 -0.01928 -0.07754 -0.05642 D6 -2.00785 -0.00007 -0.07530 -0.02453 -0.09986 -2.10771 D7 2.17206 -0.00021 -0.06444 -0.02129 -0.08569 2.08637 D8 -3.13722 -0.00014 -0.06056 0.00866 -0.05191 3.09405 D9 1.11700 0.00020 -0.07762 0.00341 -0.07424 1.04276 D10 -0.98627 0.00007 -0.06676 0.00665 -0.06007 -1.04634 D11 1.91248 -0.00041 -0.11556 -0.20478 -0.32032 1.59216 D12 -2.33381 -0.00096 -0.10118 -0.20776 -0.30895 -2.64276 D13 -0.23152 -0.00085 -0.10240 -0.20993 -0.31228 -0.54380 D14 -2.22537 -0.00004 -0.12749 -0.20254 -0.33001 -2.55539 D15 -0.18847 -0.00058 -0.11311 -0.20552 -0.31865 -0.50712 D16 1.91382 -0.00047 -0.11432 -0.20768 -0.32197 1.59184 D17 -0.18829 -0.00059 -0.11396 -0.20572 -0.31970 -0.50800 D18 1.84861 -0.00114 -0.09958 -0.20870 -0.30834 1.54027 D19 -2.33229 -0.00102 -0.10080 -0.21086 -0.31167 -2.64395 D20 2.17086 -0.00010 -0.12859 -0.01450 -0.14305 2.02781 D21 -0.98830 0.00018 -0.12590 0.01452 -0.11135 -1.09965 D22 0.02154 -0.00042 -0.12108 -0.01590 -0.13698 -0.11544 D23 -3.13762 -0.00014 -0.11839 0.01313 -0.10528 3.04028 D24 -2.00648 -0.00015 -0.13739 -0.02211 -0.15952 -2.16600 D25 1.11754 0.00013 -0.13470 0.00692 -0.12782 0.98972 D26 3.11163 0.00062 -0.00204 0.04494 0.04290 -3.12865 D27 -0.01370 -0.00022 0.03309 0.00080 0.03390 0.02020 D28 -0.01166 0.00032 -0.00480 0.01467 0.00986 -0.00179 D29 -3.13698 -0.00052 0.03033 -0.02947 0.00086 -3.13613 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.689921 0.001800 NO RMS Displacement 0.239028 0.001200 NO Predicted change in Energy=-1.549352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.218613 -3.410923 3.044174 2 1 0 6.380222 -2.580458 2.382497 3 1 0 7.009532 -3.651210 3.728200 4 6 0 5.097077 -4.099338 3.020062 5 1 0 4.956397 -4.922596 3.694866 6 6 0 3.947454 -3.823133 2.075078 7 1 0 4.177562 -2.949296 1.479525 8 1 0 3.059203 -3.603710 2.658040 9 6 0 3.616080 -5.042214 1.135403 10 1 0 2.867759 -5.672747 1.597788 11 1 0 3.196797 -4.647810 0.215667 12 6 0 4.830966 -5.877073 0.797486 13 6 0 4.987744 -7.135793 1.148616 14 1 0 5.874975 -7.682961 0.894301 15 1 0 4.229248 -7.662232 1.697131 16 1 0 5.601058 -5.372259 0.244758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074060 0.000000 3 H 1.072932 1.831245 0.000000 4 C 1.316184 2.088048 2.088004 0.000000 5 H 2.074064 3.038947 2.415138 1.073734 0.000000 6 C 2.503443 2.749019 3.484062 1.513577 2.202384 7 H 2.612875 2.408965 3.683650 2.131046 3.067284 8 H 3.188751 3.485991 4.092993 2.128294 2.532551 9 C 3.616309 3.905888 4.491436 2.575715 2.891645 10 H 4.293729 4.745041 5.077357 3.077067 3.053338 11 H 4.319921 4.370731 5.279020 3.431694 3.908520 12 C 3.613179 3.972420 4.276645 2.858496 3.053124 13 C 4.356930 4.920623 4.783743 3.568519 3.373812 14 H 4.794826 5.339058 5.056997 4.238672 4.038139 15 H 4.883209 5.560651 5.286163 3.898396 3.467751 16 H 3.473464 3.601552 4.132817 3.094615 3.538507 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 H 1.084887 1.751537 0.000000 9 C 1.574470 2.194080 2.167447 0.000000 10 H 2.194225 3.024361 2.332746 1.082293 0.000000 11 H 2.168177 2.333278 2.659749 1.085020 1.751863 12 C 2.575170 3.076360 3.430595 1.512325 2.129886 13 C 3.593640 4.276991 4.298051 2.502940 2.614688 14 H 4.473013 5.062735 5.261144 3.483430 3.684997 15 H 3.867937 4.718240 4.331738 2.748820 2.412793 16 H 2.912777 3.069486 3.925904 2.200526 3.064622 11 12 13 14 15 11 H 0.000000 12 C 2.126055 0.000000 13 C 3.204364 1.316149 0.000000 14 H 4.104306 2.088196 1.072963 0.000000 15 H 3.513892 2.087635 1.073928 1.831224 0.000000 16 H 2.511204 1.073958 2.074407 2.415839 3.038951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181084 -0.928960 -0.226180 2 1 0 2.551739 -0.568066 -1.167443 3 1 0 2.538274 -1.884954 0.104989 4 6 0 1.330532 -0.226089 0.491367 5 1 0 0.977786 -0.605449 1.431879 6 6 0 0.777560 1.121361 0.079646 7 1 0 1.235097 1.424602 -0.853054 8 1 0 1.042739 1.854645 0.833938 9 6 0 -0.790324 1.125832 -0.064136 10 1 0 -1.246933 1.410328 0.874974 11 1 0 -1.053619 1.875653 -0.802860 12 6 0 -1.348568 -0.208696 -0.505189 13 6 0 -2.152575 -0.954226 0.222826 14 1 0 -2.513210 -1.900972 -0.130531 15 1 0 -2.481704 -0.637742 1.194852 16 1 0 -1.036421 -0.543379 -1.476754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6394383 2.2893183 1.8314465 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4979007148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.004954 -0.015109 -0.001953 Ang= -1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4723102. 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) = -231.687620705 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.002209361 -0.000764046 0.001153154 2 1 0.001515462 0.000127718 -0.000121618 3 1 0.000618901 0.001094425 -0.000084373 4 6 -0.002567505 0.000299428 -0.002213318 5 1 0.000416550 -0.001369076 0.000476833 6 6 0.002047891 -0.004635139 0.000335910 7 1 0.000318319 0.000084781 -0.001309908 8 1 -0.000953053 0.001913243 -0.001031891 9 6 0.003958450 0.001535855 0.001007760 10 1 -0.000422346 0.000082656 0.001417943 11 1 -0.002522526 -0.000359751 0.000471918 12 6 -0.001546528 0.002252839 0.001117013 13 6 -0.000369720 0.001682468 -0.002258074 14 1 -0.000455022 -0.001097361 0.000272330 15 1 0.000627705 -0.001230485 0.000735664 16 1 0.001542783 0.000382444 0.000030658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635139 RMS 0.001507021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004354681 RMS 0.000947789 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.14D-03 DEPred=-1.55D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 2.4000D+00 3.0751D+00 Trust test= 1.38D+00 RLast= 1.03D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00247 0.00816 0.01267 0.01890 Eigenvalues --- 0.02681 0.02683 0.02877 0.03785 0.03935 Eigenvalues --- 0.03991 0.05323 0.06232 0.09254 0.09363 Eigenvalues --- 0.12806 0.13646 0.14452 0.15999 0.16000 Eigenvalues --- 0.16002 0.16004 0.17064 0.20087 0.22005 Eigenvalues --- 0.22007 0.28063 0.28350 0.28631 0.36682 Eigenvalues --- 0.37105 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37244 0.37375 0.53820 Eigenvalues --- 0.53951 0.88162 RFO step: Lambda=-1.31748023D-03 EMin= 5.98124451D-05 Quartic linear search produced a step of 0.94227. Iteration 1 RMS(Cart)= 0.14664619 RMS(Int)= 0.08600855 Iteration 2 RMS(Cart)= 0.13091404 RMS(Int)= 0.01427089 Iteration 3 RMS(Cart)= 0.02482056 RMS(Int)= 0.00021953 Iteration 4 RMS(Cart)= 0.00037886 RMS(Int)= 0.00007005 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02968 0.00040 -0.00042 0.00033 -0.00009 2.02959 R2 2.02755 0.00016 -0.00052 0.00008 -0.00044 2.02711 R3 2.48723 0.00019 -0.00527 -0.00320 -0.00846 2.47876 R4 2.02906 0.00129 -0.00328 -0.00011 -0.00338 2.02568 R5 2.86025 -0.00207 0.00249 -0.00275 -0.00027 2.85998 R6 2.04512 0.00086 -0.00023 0.00141 0.00119 2.04631 R7 2.05014 0.00061 0.00018 0.00126 0.00144 2.05158 R8 2.97532 -0.00435 0.01461 0.00052 0.01513 2.99044 R9 2.04524 0.00085 -0.00014 0.00144 0.00131 2.04654 R10 2.05039 0.00044 0.00024 0.00104 0.00128 2.05167 R11 2.85788 -0.00124 0.00022 -0.00185 -0.00164 2.85624 R12 2.48716 0.00026 -0.00531 -0.00313 -0.00844 2.47872 R13 2.02949 0.00127 -0.00237 0.00004 -0.00233 2.02716 R14 2.02761 0.00012 -0.00049 0.00002 -0.00046 2.02714 R15 2.02943 0.00054 -0.00064 0.00048 -0.00016 2.02927 A1 2.04316 -0.00171 0.00844 -0.00193 0.00644 2.04961 A2 2.11922 0.00101 -0.00548 0.00083 -0.00472 2.11450 A3 2.12079 0.00070 -0.00282 0.00111 -0.00177 2.11902 A4 2.09573 -0.00067 0.00173 -0.00214 -0.00059 2.09514 A5 2.16905 0.00066 -0.00341 0.00014 -0.00344 2.16561 A6 2.01837 0.00001 0.00177 0.00201 0.00361 2.02197 A7 1.90649 0.00104 -0.00435 0.00237 -0.00201 1.90448 A8 1.90001 -0.00009 0.00857 -0.00025 0.00828 1.90828 A9 1.97271 0.00010 -0.00301 0.00832 0.00531 1.97803 A10 1.88229 -0.00038 0.01555 0.00400 0.01944 1.90173 A11 1.91931 -0.00084 -0.00184 -0.00677 -0.00863 1.91068 A12 1.88072 0.00013 -0.01376 -0.00786 -0.02161 1.85910 A13 1.91945 -0.00074 -0.00034 -0.00632 -0.00668 1.91277 A14 1.88156 -0.00002 -0.01440 -0.00914 -0.02353 1.85803 A15 1.97329 -0.00022 -0.00376 0.00740 0.00363 1.97692 A16 1.88255 -0.00045 0.01600 0.00389 0.01978 1.90233 A17 1.90634 0.00119 -0.00360 0.00334 -0.00030 1.90605 A18 1.89831 0.00022 0.00729 0.00067 0.00786 1.90617 A19 2.17005 0.00056 -0.00202 0.00033 -0.00192 2.16813 A20 2.01700 0.00026 0.00044 0.00247 0.00267 2.01967 A21 2.09605 -0.00081 0.00162 -0.00276 -0.00138 2.09467 A22 2.12113 0.00067 -0.00228 0.00116 -0.00115 2.11998 A23 2.11875 0.00106 -0.00638 0.00072 -0.00568 2.11307 A24 2.04328 -0.00172 0.00874 -0.00187 0.00685 2.05013 D1 -3.13607 -0.00039 -0.00410 -0.00285 -0.00694 3.14018 D2 0.01477 -0.00066 0.02105 -0.00329 0.01774 0.03252 D3 0.00041 -0.00019 0.00986 -0.00032 0.00955 0.00997 D4 -3.13193 -0.00045 0.03501 -0.00076 0.03424 -3.09769 D5 -0.05642 0.00058 -0.07306 0.02098 -0.05206 -0.10848 D6 -2.10771 0.00050 -0.09409 0.01497 -0.07918 -2.18689 D7 2.08637 0.00033 -0.08075 0.01975 -0.06099 2.02538 D8 3.09405 0.00033 -0.04891 0.02058 -0.02830 3.06575 D9 1.04276 0.00025 -0.06995 0.01457 -0.05542 0.98734 D10 -1.04634 0.00008 -0.05660 0.01934 -0.03723 -1.08357 D11 1.59216 -0.00060 -0.30183 -0.13351 -0.43534 1.15682 D12 -2.64276 -0.00155 -0.29112 -0.13758 -0.42871 -3.07147 D13 -0.54380 -0.00143 -0.29425 -0.13837 -0.43259 -0.97638 D14 -2.55539 0.00020 -0.31096 -0.12959 -0.44057 -2.99596 D15 -0.50712 -0.00075 -0.30025 -0.13366 -0.43394 -0.94106 D16 1.59184 -0.00063 -0.30339 -0.13444 -0.43782 1.15403 D17 -0.50800 -0.00064 -0.30125 -0.13302 -0.43427 -0.94226 D18 1.54027 -0.00159 -0.29054 -0.13709 -0.42764 1.11263 D19 -2.64395 -0.00147 -0.29367 -0.13787 -0.43152 -3.07547 D20 2.02781 0.00062 -0.13479 0.04885 -0.08591 1.94190 D21 -1.09965 0.00029 -0.10492 0.04557 -0.05932 -1.15897 D22 -0.11544 0.00086 -0.12908 0.04944 -0.07961 -0.19505 D23 3.04028 0.00053 -0.09920 0.04616 -0.05301 2.98727 D24 -2.16600 0.00060 -0.15031 0.04251 -0.10787 -2.27387 D25 0.98972 0.00027 -0.12044 0.03922 -0.08127 0.90845 D26 -3.12865 -0.00042 0.04043 0.00013 0.04054 -3.08811 D27 0.02020 -0.00065 0.03194 -0.00245 0.02947 0.04967 D28 -0.00179 -0.00006 0.00929 0.00359 0.01290 0.01111 D29 -3.13613 -0.00029 0.00081 0.00101 0.00183 -3.13430 Item Value Threshold Converged? Maximum Force 0.004355 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.703866 0.001800 NO RMS Displacement 0.287755 0.001200 NO Predicted change in Energy=-2.829079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.198071 -3.571945 3.148243 2 1 0 6.568776 -2.934813 2.367125 3 1 0 6.870695 -3.816974 3.947132 4 6 0 4.973536 -4.041131 3.117401 5 1 0 4.622341 -4.676740 3.905899 6 6 0 3.993191 -3.779627 1.994444 7 1 0 4.428090 -3.069587 1.302138 8 1 0 3.080542 -3.358521 2.404776 9 6 0 3.572406 -5.089252 1.212111 10 1 0 3.006721 -5.738606 1.868764 11 1 0 2.932602 -4.767805 0.395986 12 6 0 4.749314 -5.853294 0.650299 13 6 0 5.141716 -7.027304 1.084156 14 1 0 6.013300 -7.508982 0.685343 15 1 0 4.601718 -7.541373 1.856994 16 1 0 5.297669 -5.357798 -0.127219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074013 0.000000 3 H 1.072701 1.834608 0.000000 4 C 1.311706 2.081260 2.082766 0.000000 5 H 2.068221 3.031624 2.407487 1.071945 0.000000 6 C 2.497174 2.736099 3.477703 1.513437 2.203247 7 H 2.606395 2.394764 3.677077 2.129926 3.065981 8 H 3.212052 3.514075 4.117560 2.134763 2.523532 9 C 3.597908 3.867027 4.469647 2.586861 2.920449 10 H 4.064013 4.560467 4.789841 2.882512 2.808506 11 H 4.434894 4.524048 5.387327 3.478443 3.896536 12 C 3.680105 3.843887 4.417688 3.069332 3.464005 13 C 4.161231 4.520066 4.635970 3.616572 3.709060 14 H 4.647610 4.905097 5.000532 4.361423 4.508696 15 H 4.469007 5.034873 4.836123 3.738792 3.522010 16 H 3.837791 3.702475 4.631294 3.516565 4.145593 6 7 8 9 10 6 C 0.000000 7 H 1.082858 0.000000 8 H 1.085648 1.764987 0.000000 9 C 1.582474 2.195301 2.158660 0.000000 10 H 2.196933 3.076527 2.440812 1.082983 0.000000 11 H 2.157872 2.437528 2.458293 1.085697 1.765509 12 C 2.584288 2.876995 3.476619 1.511458 2.129423 13 C 3.563023 4.027443 4.410492 2.497028 2.614298 14 H 4.438770 4.754109 5.365058 3.477145 3.684323 15 H 3.813125 4.509421 4.484450 2.736467 2.407098 16 H 2.948515 2.834631 3.914557 2.200558 3.062255 11 12 13 14 15 11 H 0.000000 12 C 2.131526 0.000000 13 C 3.234052 1.311682 0.000000 14 H 4.133821 2.083313 1.072719 0.000000 15 H 3.551502 2.080266 1.073845 1.834770 0.000000 16 H 2.493066 1.072727 2.068575 2.408315 3.031410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.091864 -0.999805 -0.243426 2 1 0 2.206303 -0.872002 -1.303650 3 1 0 2.518475 -1.879894 0.197180 4 6 0 1.443964 -0.118307 0.480286 5 1 0 1.339286 -0.264285 1.537073 6 6 0 0.772277 1.114332 -0.085337 7 1 0 1.009728 1.195821 -1.138693 8 1 0 1.144588 1.994746 0.429334 9 6 0 -0.798976 1.113991 0.102774 10 1 0 -1.038575 1.181007 1.156792 11 1 0 -1.169243 2.001638 -0.400935 12 6 0 -1.470227 -0.106930 -0.483127 13 6 0 -2.042107 -1.047877 0.229672 14 1 0 -2.463599 -1.920600 -0.230136 15 1 0 -2.102358 -0.973567 1.299247 16 1 0 -1.425373 -0.195294 -1.551267 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3934981 2.3256089 1.8434008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1424285013 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.001142 -0.027385 -0.002613 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722974. 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) = -231.689758881 A.U. after 13 cycles NFock= 13 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 0.002504100 0.000986572 0.000905790 2 1 0.002259717 -0.000142128 0.000557145 3 1 0.001156643 0.002107204 0.000096018 4 6 -0.006538750 -0.003554741 -0.007175362 5 1 -0.001161345 -0.002173101 0.002278469 6 6 -0.000116513 -0.010764786 -0.000428047 7 1 -0.001624177 0.000499880 -0.001488090 8 1 0.000432383 0.002889682 -0.001348801 9 6 0.006462888 0.007207510 0.002026695 10 1 -0.001762037 0.001392183 0.000825275 11 1 -0.002736629 -0.002094771 0.001177355 12 6 -0.002080109 0.008911540 0.003579932 13 6 0.000387677 -0.002964245 -0.000387967 14 1 -0.000858246 -0.002211246 0.000122438 15 1 0.001843231 -0.001614845 0.000892242 16 1 0.001831168 0.001525292 -0.001633094 ------------------------------------------------------------------- Cartesian Forces: Max 0.010764786 RMS 0.003266661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012486503 RMS 0.002511570 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.14D-03 DEPred=-2.83D-03 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 1.32D+00 DXNew= 4.0363D+00 3.9748D+00 Trust test= 7.56D-01 RLast= 1.32D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00238 0.00411 0.01264 0.01884 Eigenvalues --- 0.02679 0.02682 0.02773 0.03800 0.03920 Eigenvalues --- 0.03987 0.05387 0.06080 0.08878 0.09220 Eigenvalues --- 0.12799 0.13347 0.14142 0.15802 0.15995 Eigenvalues --- 0.16000 0.16002 0.16009 0.20120 0.22008 Eigenvalues --- 0.22044 0.26200 0.28213 0.28515 0.36601 Eigenvalues --- 0.36907 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37239 0.37247 0.37358 0.52493 Eigenvalues --- 0.53930 0.95021 RFO step: Lambda=-1.10605284D-03 EMin= 7.36555451D-04 Quartic linear search produced a step of 0.15129. Iteration 1 RMS(Cart)= 0.08360849 RMS(Int)= 0.00272746 Iteration 2 RMS(Cart)= 0.00433027 RMS(Int)= 0.00002332 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00002299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02959 0.00029 -0.00001 0.00104 0.00102 2.03061 R2 2.02711 0.00032 -0.00007 0.00101 0.00095 2.02806 R3 2.47876 0.00662 -0.00128 0.00021 -0.00107 2.47769 R4 2.02568 0.00335 -0.00051 0.00515 0.00464 2.03032 R5 2.85998 -0.00315 -0.00004 -0.01001 -0.01005 2.84993 R6 2.04631 0.00063 0.00018 0.00331 0.00349 2.04980 R7 2.05158 0.00025 0.00022 0.00305 0.00326 2.05484 R8 2.99044 -0.01249 0.00229 -0.01586 -0.01357 2.97687 R9 2.04654 0.00059 0.00020 0.00329 0.00349 2.05003 R10 2.05167 0.00011 0.00019 0.00274 0.00293 2.05460 R11 2.85624 -0.00192 -0.00025 -0.00753 -0.00778 2.84846 R12 2.47872 0.00670 -0.00128 0.00028 -0.00099 2.47773 R13 2.02716 0.00282 -0.00035 0.00438 0.00403 2.03119 R14 2.02714 0.00025 -0.00007 0.00090 0.00083 2.02797 R15 2.02927 0.00049 -0.00002 0.00135 0.00133 2.03060 A1 2.04961 -0.00284 0.00097 -0.01409 -0.01313 2.03647 A2 2.11450 0.00172 -0.00071 0.00808 0.00735 2.12185 A3 2.11902 0.00113 -0.00027 0.00594 0.00566 2.12468 A4 2.09514 -0.00088 -0.00009 -0.00367 -0.00379 2.09136 A5 2.16561 0.00208 -0.00052 0.01034 0.00979 2.17540 A6 2.02197 -0.00118 0.00055 -0.00625 -0.00574 2.01624 A7 1.90448 0.00324 -0.00030 0.00986 0.00959 1.91407 A8 1.90828 0.00092 0.00125 -0.00223 -0.00098 1.90730 A9 1.97803 -0.00481 0.00080 0.00691 0.00771 1.98574 A10 1.90173 -0.00191 0.00294 -0.00808 -0.00519 1.89654 A11 1.91068 0.00003 -0.00131 -0.01085 -0.01219 1.89848 A12 1.85910 0.00251 -0.00327 0.00353 0.00023 1.85933 A13 1.91277 -0.00010 -0.00101 -0.01221 -0.01325 1.89953 A14 1.85803 0.00251 -0.00356 0.00373 0.00014 1.85816 A15 1.97692 -0.00504 0.00055 0.00570 0.00625 1.98318 A16 1.90233 -0.00200 0.00299 -0.00876 -0.00583 1.89650 A17 1.90605 0.00339 -0.00004 0.01023 0.01021 1.91626 A18 1.90617 0.00122 0.00119 0.00047 0.00165 1.90781 A19 2.16813 0.00164 -0.00029 0.00906 0.00873 2.17686 A20 2.01967 -0.00074 0.00040 -0.00458 -0.00422 2.01546 A21 2.09467 -0.00087 -0.00021 -0.00386 -0.00411 2.09056 A22 2.11998 0.00098 -0.00017 0.00547 0.00527 2.12525 A23 2.11307 0.00193 -0.00086 0.00869 0.00781 2.12088 A24 2.05013 -0.00290 0.00104 -0.01420 -0.01319 2.03693 D1 3.14018 -0.00002 -0.00105 -0.01733 -0.01838 3.12180 D2 0.03252 -0.00092 0.00268 -0.03290 -0.03022 0.00230 D3 0.00997 -0.00074 0.00145 -0.00979 -0.00834 0.00163 D4 -3.09769 -0.00164 0.00518 -0.02535 -0.02018 -3.11787 D5 -0.10848 0.00108 -0.00788 0.01540 0.00750 -0.10098 D6 -2.18689 0.00093 -0.01198 0.02066 0.00868 -2.17821 D7 2.02538 0.00019 -0.00923 0.01335 0.00414 2.02952 D8 3.06575 0.00021 -0.00428 0.00040 -0.00390 3.06185 D9 0.98734 0.00006 -0.00838 0.00566 -0.00272 0.98462 D10 -1.08357 -0.00068 -0.00563 -0.00165 -0.00726 -1.09083 D11 1.15682 -0.00018 -0.06586 -0.04397 -0.10984 1.04698 D12 -3.07147 -0.00120 -0.06486 -0.05860 -0.12343 3.08829 D13 -0.97638 -0.00099 -0.06545 -0.05216 -0.11757 -1.09396 D14 -2.99596 0.00070 -0.06665 -0.03444 -0.10116 -3.09711 D15 -0.94106 -0.00032 -0.06565 -0.04907 -0.11474 -1.05580 D16 1.15403 -0.00010 -0.06624 -0.04264 -0.10889 1.04514 D17 -0.94226 -0.00015 -0.06570 -0.04767 -0.11339 -1.05566 D18 1.11263 -0.00117 -0.06470 -0.06231 -0.12698 0.98566 D19 -3.07547 -0.00095 -0.06529 -0.05587 -0.12112 3.08659 D20 1.94190 0.00031 -0.01300 0.02873 0.01575 1.95765 D21 -1.15897 -0.00064 -0.00897 0.01107 0.00211 -1.15686 D22 -0.19505 0.00142 -0.01204 0.03305 0.02100 -0.17405 D23 2.98727 0.00048 -0.00802 0.01539 0.00736 2.99463 D24 -2.27387 0.00112 -0.01632 0.03734 0.02102 -2.25285 D25 0.90845 0.00018 -0.01230 0.01967 0.00738 0.91583 D26 -3.08811 -0.00170 0.00613 -0.02730 -0.02117 -3.10928 D27 0.04967 -0.00131 0.00446 -0.03953 -0.03507 0.01460 D28 0.01111 -0.00071 0.00195 -0.00892 -0.00696 0.00414 D29 -3.13430 -0.00032 0.00028 -0.02114 -0.02087 3.12802 Item Value Threshold Converged? Maximum Force 0.012487 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.224202 0.001800 NO RMS Displacement 0.083799 0.001200 NO Predicted change in Energy=-6.754418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.185652 -3.575119 3.200037 2 1 0 6.626693 -3.013271 2.397245 3 1 0 6.813678 -3.781906 4.045370 4 6 0 4.948922 -4.006069 3.137872 5 1 0 4.541989 -4.581072 3.949115 6 6 0 4.019709 -3.779421 1.971847 7 1 0 4.494552 -3.125432 1.248377 8 1 0 3.108621 -3.303173 2.326095 9 6 0 3.578754 -5.105170 1.244179 10 1 0 3.063569 -5.740898 1.956421 11 1 0 2.876170 -4.811662 0.468075 12 6 0 4.723684 -5.861250 0.620037 13 6 0 5.158885 -7.028600 1.028725 14 1 0 5.998223 -7.512033 0.566700 15 1 0 4.701019 -7.541001 1.854832 16 1 0 5.210569 -5.367677 -0.201333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074554 0.000000 3 H 1.073203 1.828136 0.000000 4 C 1.311138 2.085448 2.085932 0.000000 5 H 2.067532 3.035176 2.410084 1.074402 0.000000 6 C 2.498299 2.750330 3.479334 1.508119 2.196591 7 H 2.621262 2.424562 3.692218 2.133581 3.068408 8 H 3.210272 3.530713 4.112485 2.130669 2.514311 9 C 3.600326 3.872406 4.479110 2.582916 2.918763 10 H 3.998072 4.508894 4.718546 2.821350 2.738932 11 H 4.466019 4.585011 5.418616 3.474637 3.865975 12 C 3.744348 3.858872 4.519364 3.135590 3.571363 13 C 4.206587 4.488894 4.730698 3.691650 3.860004 14 H 4.740135 4.897421 5.165264 4.472554 4.706578 15 H 4.443189 4.950027 4.836587 3.768739 3.629393 16 H 3.966531 3.781698 4.808234 3.615623 4.276911 6 7 8 9 10 6 C 0.000000 7 H 1.084706 0.000000 8 H 1.087375 1.764617 0.000000 9 C 1.575294 2.181298 2.153778 0.000000 10 H 2.182163 3.064262 2.466007 1.084830 0.000000 11 H 2.152797 2.464021 2.404540 1.087248 1.764588 12 C 2.580114 2.816383 3.473157 1.507340 2.134570 13 C 3.569925 3.965388 4.445846 2.498563 2.628525 14 H 4.452117 4.687000 5.399978 3.479338 3.698707 15 H 3.824574 4.461801 4.551594 2.750573 2.435557 16 H 2.943368 2.764416 3.881785 2.195731 3.066726 11 12 13 14 15 11 H 0.000000 12 C 2.130267 0.000000 13 C 3.231088 1.311156 0.000000 14 H 4.129037 2.086235 1.073156 0.000000 15 H 3.564052 2.084898 1.074546 1.828349 0.000000 16 H 2.491320 1.074858 2.067457 2.410091 3.034930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111508 -1.007668 -0.235909 2 1 0 2.148626 -0.970842 -1.309190 3 1 0 2.593811 -1.843007 0.234577 4 6 0 1.487255 -0.089372 0.461315 5 1 0 1.452180 -0.163608 1.532575 6 6 0 0.763948 1.093474 -0.132085 7 1 0 0.926891 1.120766 -1.204135 8 1 0 1.156410 2.009490 0.302969 9 6 0 -0.786743 1.094049 0.145237 10 1 0 -0.950772 1.112427 1.217437 11 1 0 -1.175866 2.014974 -0.282068 12 6 0 -1.509420 -0.081342 -0.461615 13 6 0 -2.069687 -1.048544 0.223770 14 1 0 -2.547718 -1.879435 -0.258693 15 1 0 -2.058152 -1.055318 1.298232 16 1 0 -1.526572 -0.109029 -1.535980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4760682 2.2691365 1.8146671 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 218.7430738489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001099 -0.006800 0.000677 Ang= 0.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722903. 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) = -231.690563840 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005290686 0.000959430 -0.000108057 2 1 0.000611462 0.000492476 0.000697073 3 1 0.000312102 0.001050612 0.000083974 4 6 -0.006125134 -0.005274997 -0.003743775 5 1 -0.000805802 -0.000712349 0.001521557 6 6 -0.001130288 -0.006450217 -0.004599190 7 1 -0.001295903 0.000887160 0.000280362 8 1 0.001565656 0.002030326 -0.001155639 9 6 0.001814668 0.006079217 0.004835331 10 1 -0.001028724 0.000406925 -0.000813833 11 1 -0.001215070 -0.002443996 0.001382382 12 6 -0.000398947 0.008632946 0.001071723 13 6 0.001792452 -0.004465553 0.002063457 14 1 -0.000568264 -0.000966562 -0.000129376 15 1 0.000462835 -0.000909307 -0.000261607 16 1 0.000718271 0.000683890 -0.001124381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008632946 RMS 0.002781298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009591810 RMS 0.002282191 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.05D-04 DEPred=-6.75D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D+00 1.0703D+00 Trust test= 1.19D+00 RLast= 3.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00240 0.00520 0.01264 0.01853 Eigenvalues --- 0.02681 0.02682 0.02814 0.03799 0.03883 Eigenvalues --- 0.03980 0.05375 0.05388 0.09264 0.09918 Eigenvalues --- 0.12726 0.12846 0.14164 0.15613 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.20097 0.21996 Eigenvalues --- 0.22065 0.26600 0.28120 0.28522 0.36803 Eigenvalues --- 0.36937 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37249 0.37403 0.45389 Eigenvalues --- 0.53930 0.70342 RFO step: Lambda=-1.01195515D-03 EMin= 7.32623224D-04 Quartic linear search produced a step of 0.43346. Iteration 1 RMS(Cart)= 0.08235303 RMS(Int)= 0.00263821 Iteration 2 RMS(Cart)= 0.00390619 RMS(Int)= 0.00005428 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00005417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 -0.00001 0.00044 -0.00036 0.00008 2.03070 R2 2.02806 0.00005 0.00041 0.00019 0.00060 2.02866 R3 2.47769 0.00672 -0.00047 0.00898 0.00851 2.48620 R4 2.03032 0.00184 0.00201 0.00344 0.00545 2.03577 R5 2.84993 -0.00112 -0.00436 -0.00206 -0.00642 2.84352 R6 2.04980 -0.00022 0.00151 -0.00059 0.00092 2.05072 R7 2.05484 -0.00080 0.00141 -0.00192 -0.00050 2.05434 R8 2.97687 -0.00959 -0.00588 -0.02182 -0.02770 2.94917 R9 2.05003 -0.00028 0.00151 -0.00077 0.00074 2.05077 R10 2.05460 -0.00086 0.00127 -0.00189 -0.00062 2.05398 R11 2.84846 -0.00064 -0.00337 -0.00214 -0.00551 2.84295 R12 2.47773 0.00673 -0.00043 0.00889 0.00846 2.48619 R13 2.03119 0.00150 0.00175 0.00254 0.00428 2.03547 R14 2.02797 0.00005 0.00036 0.00028 0.00064 2.02861 R15 2.03060 0.00004 0.00057 -0.00048 0.00009 2.03069 A1 2.03647 -0.00110 -0.00569 -0.00323 -0.00904 2.02743 A2 2.12185 0.00075 0.00318 0.00280 0.00587 2.12772 A3 2.12468 0.00037 0.00245 0.00100 0.00334 2.12802 A4 2.09136 -0.00028 -0.00164 -0.00019 -0.00192 2.08944 A5 2.17540 0.00059 0.00424 0.00379 0.00795 2.18335 A6 2.01624 -0.00030 -0.00249 -0.00327 -0.00584 2.01040 A7 1.91407 0.00253 0.00416 0.00301 0.00723 1.92130 A8 1.90730 0.00156 -0.00043 0.00002 -0.00030 1.90700 A9 1.98574 -0.00707 0.00334 -0.02182 -0.01841 1.96732 A10 1.89654 -0.00217 -0.00225 -0.01685 -0.01919 1.87735 A11 1.89848 0.00216 -0.00529 0.01464 0.00933 1.90782 A12 1.85933 0.00308 0.00010 0.02109 0.02117 1.88050 A13 1.89953 0.00205 -0.00574 0.01344 0.00766 1.90719 A14 1.85816 0.00308 0.00006 0.02323 0.02328 1.88144 A15 1.98318 -0.00689 0.00271 -0.02016 -0.01738 1.96579 A16 1.89650 -0.00215 -0.00253 -0.01652 -0.01915 1.87735 A17 1.91626 0.00243 0.00443 0.00069 0.00516 1.92141 A18 1.90781 0.00156 0.00071 -0.00043 0.00038 1.90820 A19 2.17686 0.00029 0.00378 0.00230 0.00601 2.18287 A20 2.01546 -0.00011 -0.00183 -0.00296 -0.00486 2.01060 A21 2.09056 -0.00016 -0.00178 0.00099 -0.00086 2.08970 A22 2.12525 0.00028 0.00228 0.00055 0.00274 2.12798 A23 2.12088 0.00089 0.00338 0.00349 0.00677 2.12765 A24 2.03693 -0.00116 -0.00572 -0.00359 -0.00940 2.02753 D1 3.12180 0.00075 -0.00797 0.02773 0.01977 3.14157 D2 0.00230 0.00016 -0.01310 0.00875 -0.00436 -0.00206 D3 0.00163 -0.00042 -0.00361 -0.00500 -0.00860 -0.00698 D4 -3.11787 -0.00101 -0.00875 -0.02398 -0.03274 3.13258 D5 -0.10098 0.00050 0.00325 -0.03629 -0.03306 -0.13404 D6 -2.17821 0.00070 0.00376 -0.01757 -0.01380 -2.19201 D7 2.02952 0.00025 0.00179 -0.03030 -0.02853 2.00100 D8 3.06185 -0.00006 -0.00169 -0.05457 -0.05626 3.00559 D9 0.98462 0.00013 -0.00118 -0.03585 -0.03700 0.94762 D10 -1.09083 -0.00032 -0.00315 -0.04858 -0.05173 -1.14255 D11 1.04698 -0.00034 -0.04761 -0.03787 -0.08554 0.96144 D12 3.08829 -0.00018 -0.05350 -0.03805 -0.09151 2.99678 D13 -1.09396 -0.00027 -0.05096 -0.03486 -0.08585 -1.17981 D14 -3.09711 -0.00032 -0.04385 -0.03810 -0.08203 3.10404 D15 -1.05580 -0.00016 -0.04974 -0.03828 -0.08800 -1.14380 D16 1.04514 -0.00025 -0.04720 -0.03508 -0.08235 0.96279 D17 -1.05566 -0.00013 -0.04915 -0.03919 -0.08832 -1.14398 D18 0.98566 0.00003 -0.05504 -0.03937 -0.09429 0.89137 D19 3.08659 -0.00006 -0.05250 -0.03618 -0.08863 2.99796 D20 1.95765 0.00033 0.00683 -0.03562 -0.02881 1.92883 D21 -1.15686 -0.00025 0.00091 -0.04973 -0.04882 -1.20568 D22 -0.17405 0.00069 0.00910 -0.03945 -0.03036 -0.20441 D23 2.99463 0.00010 0.00319 -0.05356 -0.05037 2.94426 D24 -2.25285 0.00090 0.00911 -0.01942 -0.01031 -2.26316 D25 0.91583 0.00032 0.00320 -0.03353 -0.03032 0.88551 D26 -3.10928 -0.00107 -0.00917 -0.02591 -0.03510 3.13881 D27 0.01460 -0.00005 -0.01520 0.00508 -0.01014 0.00447 D28 0.00414 -0.00046 -0.00302 -0.01129 -0.01430 -0.01016 D29 3.12802 0.00056 -0.00904 0.01969 0.01066 3.13868 Item Value Threshold Converged? Maximum Force 0.009592 0.000450 NO RMS Force 0.002282 0.000300 NO Maximum Displacement 0.264855 0.001800 NO RMS Displacement 0.082048 0.001200 NO Predicted change in Energy=-6.239595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.180763 -3.648198 3.210658 2 1 0 6.681842 -3.153426 2.398943 3 1 0 6.769313 -3.829855 4.089897 4 6 0 4.916447 -4.003927 3.133986 5 1 0 4.449188 -4.498278 3.969347 6 6 0 4.023944 -3.775122 1.944331 7 1 0 4.531226 -3.156006 1.211527 8 1 0 3.131553 -3.242126 2.262703 9 6 0 3.567536 -5.105709 1.268452 10 1 0 3.094157 -5.740442 2.010566 11 1 0 2.817473 -4.858739 0.521590 12 6 0 4.703532 -5.839720 0.609638 13 6 0 5.213057 -6.977592 1.029788 14 1 0 6.024127 -7.459769 0.517875 15 1 0 4.836743 -7.480912 1.901459 16 1 0 5.109785 -5.363934 -0.267166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074598 0.000000 3 H 1.073523 1.823330 0.000000 4 C 1.315643 2.092907 2.092170 0.000000 5 H 2.072824 3.042950 2.417499 1.077284 0.000000 6 C 2.504308 2.767237 3.484752 1.504723 2.191911 7 H 2.638134 2.456647 3.707845 2.136168 3.068223 8 H 3.218881 3.554009 4.113072 2.127281 2.495338 9 C 3.567276 3.845559 4.454181 2.552196 2.905360 10 H 3.917249 4.440154 4.634731 2.756501 2.686243 11 H 4.473054 4.622326 5.422956 3.458469 3.831377 12 C 3.708138 3.785696 4.518762 3.128546 3.626541 13 C 4.096036 4.319278 4.657730 3.654902 3.920650 14 H 4.669442 4.745060 5.146933 4.473683 4.812850 15 H 4.267329 4.730647 4.674859 3.689838 3.649996 16 H 4.023184 3.803399 4.908302 3.668084 4.374219 6 7 8 9 10 6 C 0.000000 7 H 1.085192 0.000000 8 H 1.087110 1.752561 0.000000 9 C 1.560635 2.175611 2.156747 0.000000 10 H 2.175171 3.063158 2.511285 1.085222 0.000000 11 H 2.157311 2.512421 2.396572 1.086918 1.752427 12 C 2.550649 2.755772 3.457056 1.504425 2.136011 13 C 3.536409 3.886186 4.450443 2.503725 2.642385 14 H 4.428558 4.607850 5.403695 3.484222 3.710652 15 H 3.794121 4.390234 4.583173 2.766436 2.465309 16 H 2.931568 2.719598 3.849118 2.191651 3.064731 11 12 13 14 15 11 H 0.000000 12 C 2.127744 0.000000 13 C 3.238305 1.315634 0.000000 14 H 4.128923 2.092117 1.073492 0.000000 15 H 3.585705 2.092859 1.074594 1.823357 0.000000 16 H 2.476299 1.077125 2.072835 2.417609 3.042874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057678 -1.035764 -0.232250 2 1 0 2.027619 -1.079098 -1.305553 3 1 0 2.583086 -1.832600 0.259127 4 6 0 1.489707 -0.058107 0.440439 5 1 0 1.541485 -0.049759 1.516446 6 6 0 0.746860 1.097289 -0.173917 7 1 0 0.861317 1.082404 -1.252953 8 1 0 1.171746 2.030100 0.188219 9 6 0 -0.772182 1.095926 0.183981 10 1 0 -0.885967 1.072347 1.262963 11 1 0 -1.197847 2.031147 -0.170367 12 6 0 -1.512688 -0.055957 -0.439004 13 6 0 -2.013014 -1.078386 0.220699 14 1 0 -2.535780 -1.873563 -0.276084 15 1 0 -1.927436 -1.162028 1.288609 16 1 0 -1.616390 -0.008953 -1.510095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3808078 2.3406914 1.8461770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4091250057 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000621 -0.007368 -0.000557 Ang= 0.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691171828 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 -0.000080371 0.000932654 0.000341114 2 1 -0.000250411 -0.000122420 -0.000120398 3 1 -0.000120365 -0.000592978 -0.000194261 4 6 -0.000086063 -0.001078312 0.001241361 5 1 0.000528489 -0.000319864 -0.000115290 6 6 -0.000986406 -0.000921531 -0.003727323 7 1 -0.000138304 -0.000348548 -0.000014033 8 1 0.000633741 0.000369050 -0.000062265 9 6 -0.001378005 0.002016041 0.003170517 10 1 0.000197127 0.000404112 0.000131351 11 1 0.000032841 -0.000728720 0.000362221 12 6 0.001656923 0.000597176 -0.000870211 13 6 -0.000751658 -0.000795292 -0.000656466 14 1 0.000355439 0.000551201 0.000257651 15 1 -0.000179597 0.000210361 -0.000049036 16 1 0.000566621 -0.000172928 0.000305069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003727323 RMS 0.000961746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003069327 RMS 0.000719193 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 Update second derivatives using D2CorX and points 9 10 DE= -6.08D-04 DEPred=-6.24D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D+00 9.1553D-01 Trust test= 9.74D-01 RLast= 3.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00234 0.00498 0.01265 0.01853 Eigenvalues --- 0.02681 0.02683 0.02943 0.03903 0.03936 Eigenvalues --- 0.04223 0.05349 0.05465 0.09170 0.09503 Eigenvalues --- 0.12448 0.12769 0.14541 0.15467 0.16000 Eigenvalues --- 0.16001 0.16003 0.16010 0.20170 0.21990 Eigenvalues --- 0.21991 0.26146 0.27972 0.28522 0.35300 Eigenvalues --- 0.36957 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37246 0.37458 0.38053 Eigenvalues --- 0.53930 0.69322 RFO step: Lambda=-3.52086912D-04 EMin= 9.34088428D-04 Quartic linear search produced a step of 0.03533. Iteration 1 RMS(Cart)= 0.06238797 RMS(Int)= 0.00193431 Iteration 2 RMS(Cart)= 0.00263332 RMS(Int)= 0.00001328 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00001293 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00008 0.00000 0.00018 0.00019 2.03088 R2 2.02866 -0.00012 0.00002 0.00010 0.00012 2.02878 R3 2.48620 -0.00037 0.00030 -0.00160 -0.00130 2.48490 R4 2.03577 -0.00017 0.00019 0.00067 0.00086 2.03664 R5 2.84352 0.00109 -0.00023 0.00212 0.00190 2.84541 R6 2.05072 -0.00025 0.00003 0.00062 0.00066 2.05137 R7 2.05434 -0.00036 -0.00002 0.00007 0.00005 2.05439 R8 2.94917 -0.00307 -0.00098 -0.01446 -0.01544 2.93374 R9 2.05077 -0.00023 0.00003 0.00064 0.00067 2.05144 R10 2.05398 -0.00044 -0.00002 -0.00031 -0.00034 2.05364 R11 2.84295 0.00150 -0.00019 0.00452 0.00433 2.84728 R12 2.48619 -0.00034 0.00030 -0.00154 -0.00124 2.48495 R13 2.03547 -0.00011 0.00015 0.00039 0.00054 2.03601 R14 2.02861 -0.00010 0.00002 0.00016 0.00018 2.02879 R15 2.03069 -0.00008 0.00000 0.00027 0.00027 2.03096 A1 2.02743 0.00037 -0.00032 -0.00288 -0.00324 2.02419 A2 2.12772 -0.00020 0.00021 0.00203 0.00220 2.12992 A3 2.12802 -0.00016 0.00012 0.00094 0.00102 2.12904 A4 2.08944 -0.00018 -0.00007 -0.00485 -0.00492 2.08452 A5 2.18335 -0.00041 0.00028 0.00068 0.00096 2.18431 A6 2.01040 0.00059 -0.00021 0.00417 0.00396 2.01436 A7 1.92130 0.00094 0.00026 0.00341 0.00367 1.92496 A8 1.90700 0.00043 -0.00001 -0.00632 -0.00634 1.90066 A9 1.96732 -0.00247 -0.00065 0.00147 0.00082 1.96814 A10 1.87735 -0.00042 -0.00068 -0.00752 -0.00820 1.86915 A11 1.90782 0.00056 0.00033 -0.00122 -0.00089 1.90693 A12 1.88050 0.00104 0.00075 0.00981 0.01056 1.89107 A13 1.90719 0.00055 0.00027 -0.00125 -0.00098 1.90621 A14 1.88144 0.00089 0.00082 0.00838 0.00921 1.89065 A15 1.96579 -0.00237 -0.00061 0.00230 0.00168 1.96747 A16 1.87735 -0.00041 -0.00068 -0.00774 -0.00842 1.86893 A17 1.92141 0.00095 0.00018 0.00381 0.00399 1.92541 A18 1.90820 0.00046 0.00001 -0.00594 -0.00593 1.90226 A19 2.18287 -0.00042 0.00021 -0.00033 -0.00013 2.18274 A20 2.01060 0.00068 -0.00017 0.00567 0.00548 2.01608 A21 2.08970 -0.00027 -0.00003 -0.00529 -0.00533 2.08437 A22 2.12798 -0.00014 0.00010 0.00087 0.00093 2.12892 A23 2.12765 -0.00020 0.00024 0.00236 0.00256 2.13021 A24 2.02753 0.00034 -0.00033 -0.00314 -0.00350 2.02403 D1 3.14157 -0.00019 0.00070 -0.00750 -0.00681 3.13476 D2 -0.00206 0.00004 -0.00015 -0.00831 -0.00846 -0.01052 D3 -0.00698 0.00037 -0.00030 0.00964 0.00934 0.00236 D4 3.13258 0.00060 -0.00116 0.00884 0.00768 3.14026 D5 -0.13404 0.00033 -0.00117 0.02673 0.02557 -0.10848 D6 -2.19201 0.00003 -0.00049 0.03766 0.03716 -2.15485 D7 2.00100 0.00002 -0.00101 0.02867 0.02766 2.02866 D8 3.00559 0.00056 -0.00199 0.02595 0.02396 3.02956 D9 0.94762 0.00026 -0.00131 0.03687 0.03556 0.98318 D10 -1.14255 0.00024 -0.00183 0.02788 0.02606 -1.11649 D11 0.96144 -0.00023 -0.00302 0.02906 0.02604 0.98748 D12 2.99678 0.00006 -0.00323 0.02383 0.02060 3.01738 D13 -1.17981 -0.00022 -0.00303 0.02350 0.02048 -1.15933 D14 3.10404 -0.00031 -0.00290 0.03356 0.03066 3.13470 D15 -1.14380 -0.00002 -0.00311 0.02833 0.02522 -1.11858 D16 0.96279 -0.00030 -0.00291 0.02800 0.02510 0.98789 D17 -1.14398 0.00005 -0.00312 0.02941 0.02629 -1.11769 D18 0.89137 0.00035 -0.00333 0.02418 0.02084 0.91221 D19 2.99796 0.00006 -0.00313 0.02385 0.02072 3.01868 D20 1.92883 0.00027 -0.00102 0.10589 0.10489 2.03372 D21 -1.20568 0.00039 -0.00172 0.09761 0.09588 -1.10979 D22 -0.20441 0.00052 -0.00107 0.10313 0.10207 -0.10234 D23 2.94426 0.00064 -0.00178 0.09486 0.09307 3.03733 D24 -2.26316 0.00018 -0.00036 0.11387 0.11351 -2.14965 D25 0.88551 0.00031 -0.00107 0.10560 0.10451 0.99002 D26 3.13881 0.00062 -0.00124 0.00698 0.00575 -3.13862 D27 0.00447 0.00010 -0.00036 -0.00958 -0.00992 -0.00545 D28 -0.01016 0.00050 -0.00051 0.01564 0.01512 0.00496 D29 3.13868 -0.00003 0.00038 -0.00092 -0.00055 3.13813 Item Value Threshold Converged? Maximum Force 0.003069 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.206003 0.001800 NO RMS Displacement 0.062134 0.001200 NO Predicted change in Energy=-1.903450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.178945 -3.591941 3.210492 2 1 0 6.663021 -3.072704 2.403624 3 1 0 6.779840 -3.771364 4.081881 4 6 0 4.928981 -3.992568 3.131803 5 1 0 4.487042 -4.515539 3.964100 6 6 0 4.022862 -3.778437 1.948455 7 1 0 4.510728 -3.150512 1.209473 8 1 0 3.131719 -3.250306 2.278320 9 6 0 3.583208 -5.108832 1.279945 10 1 0 3.101676 -5.739108 2.021126 11 1 0 2.838184 -4.880693 0.522384 12 6 0 4.729933 -5.842787 0.634560 13 6 0 5.168288 -7.028124 0.997871 14 1 0 5.993234 -7.505307 0.503551 15 1 0 4.727731 -7.574273 1.811929 16 1 0 5.205295 -5.331258 -0.185918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074697 0.000000 3 H 1.073586 1.821625 0.000000 4 C 1.314954 2.093631 2.092190 0.000000 5 H 2.069660 3.041668 2.413419 1.077742 0.000000 6 C 2.505236 2.770501 3.486041 1.505728 2.195816 7 H 2.642326 2.462604 3.712824 2.139941 3.074383 8 H 3.204878 3.537985 4.102818 2.123567 2.505907 9 C 3.572929 3.859238 4.456245 2.546866 2.893718 10 H 3.936306 4.465333 4.652701 2.760987 2.681700 11 H 4.477442 4.630039 5.425613 3.459662 3.833729 12 C 3.715020 3.813106 4.514082 3.114346 3.592551 13 C 4.210044 4.455975 4.765994 3.718270 3.946605 14 H 4.761980 4.868969 5.231207 4.514385 4.814845 15 H 4.463291 4.935541 4.881183 3.822457 3.747749 16 H 3.938124 3.732527 4.809010 3.588275 4.289981 6 7 8 9 10 6 C 0.000000 7 H 1.085540 0.000000 8 H 1.087138 1.747586 0.000000 9 C 1.552467 2.168011 2.157478 0.000000 10 H 2.167510 3.056965 2.502236 1.085574 0.000000 11 H 2.156875 2.502602 2.414049 1.086741 1.747149 12 C 2.547119 2.761688 3.460808 1.506716 2.141153 13 C 3.574364 3.938658 4.478734 2.505140 2.641874 14 H 4.456420 4.654072 5.426150 3.486274 3.712627 15 H 3.863140 4.469866 4.632651 2.769718 2.460822 16 H 2.892223 2.680521 3.834390 2.197588 3.076134 11 12 13 14 15 11 H 0.000000 12 C 2.125306 0.000000 13 C 3.204205 1.314980 0.000000 14 H 4.104058 2.092143 1.073589 0.000000 15 H 3.533933 2.093859 1.074737 1.821567 0.000000 16 H 2.511556 1.077411 2.069318 2.413028 3.041476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092411 -1.032836 -0.216555 2 1 0 2.097366 -1.062149 -1.290841 3 1 0 2.601442 -1.838249 0.278203 4 6 0 1.490582 -0.073894 0.452275 5 1 0 1.506472 -0.089204 1.529792 6 6 0 0.758881 1.087406 -0.166766 7 1 0 0.889476 1.083373 -1.244413 8 1 0 1.190659 2.013674 0.203995 9 6 0 -0.757665 1.087801 0.165260 10 1 0 -0.887493 1.084772 1.243038 11 1 0 -1.188397 2.014074 -0.205542 12 6 0 -1.489262 -0.075215 -0.453087 13 6 0 -2.095101 -1.029784 0.218425 14 1 0 -2.600518 -1.838782 -0.274188 15 1 0 -2.107859 -1.051550 1.292866 16 1 0 -1.500217 -0.096826 -1.530226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5039631 2.2766122 1.8210892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1010273369 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 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.004342 0.005972 0.004680 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722935. 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) = -231.691393232 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.001675548 0.000314299 -0.000367129 2 1 -0.000604671 0.000247383 -0.000113439 3 1 -0.000479498 -0.000205461 0.000113063 4 6 -0.000064476 -0.001301958 0.001344405 5 1 -0.000001386 -0.000181807 -0.000777424 6 6 -0.000236224 0.002364969 -0.002550215 7 1 0.000760975 -0.000417874 0.000524982 8 1 -0.000260274 -0.000468271 -0.000418848 9 6 -0.002484293 -0.000945529 0.001637702 10 1 0.001028862 -0.000474914 -0.000166723 11 1 -0.000066979 0.000568677 0.000058308 12 6 0.000926007 0.000600278 -0.000322570 13 6 0.000564452 -0.001427493 0.000851186 14 1 -0.000159929 0.000384296 -0.000358437 15 1 -0.000434988 0.000421732 -0.000101578 16 1 -0.000163126 0.000521674 0.000646718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550215 RMS 0.000898423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327585 RMS 0.000621308 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= -2.21D-04 DEPred=-1.90D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D+00 8.2241D-01 Trust test= 1.16D+00 RLast= 2.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00096 0.00231 0.00329 0.01257 0.01878 Eigenvalues --- 0.02680 0.02689 0.02925 0.03867 0.03916 Eigenvalues --- 0.04323 0.05326 0.06133 0.09220 0.09626 Eigenvalues --- 0.12790 0.14079 0.14530 0.15992 0.16000 Eigenvalues --- 0.16001 0.16004 0.18430 0.20189 0.21922 Eigenvalues --- 0.22028 0.23470 0.27976 0.28802 0.33065 Eigenvalues --- 0.36931 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37244 0.37291 0.37491 0.37796 Eigenvalues --- 0.53930 0.68921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-5.84820729D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32085 -0.32085 Iteration 1 RMS(Cart)= 0.04365731 RMS(Int)= 0.00067953 Iteration 2 RMS(Cart)= 0.00098305 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 -0.00007 0.00006 -0.00012 -0.00006 2.03082 R2 2.02878 -0.00014 0.00004 -0.00029 -0.00025 2.02853 R3 2.48490 0.00065 -0.00042 0.00215 0.00174 2.48664 R4 2.03664 -0.00051 0.00028 -0.00140 -0.00112 2.03551 R5 2.84541 0.00063 0.00061 0.00372 0.00433 2.84974 R6 2.05137 -0.00026 0.00021 -0.00054 -0.00033 2.05104 R7 2.05439 -0.00014 0.00002 -0.00037 -0.00035 2.05404 R8 2.93374 -0.00044 -0.00495 -0.00554 -0.01049 2.92324 R9 2.05144 -0.00029 0.00021 -0.00068 -0.00046 2.05098 R10 2.05364 0.00012 -0.00011 0.00040 0.00029 2.05393 R11 2.84728 0.00001 0.00139 0.00172 0.00311 2.85039 R12 2.48495 0.00066 -0.00040 0.00218 0.00178 2.48674 R13 2.03601 -0.00032 0.00017 -0.00104 -0.00087 2.03514 R14 2.02879 -0.00013 0.00006 -0.00023 -0.00017 2.02862 R15 2.03096 -0.00011 0.00009 -0.00026 -0.00017 2.03078 A1 2.02419 0.00072 -0.00104 0.00322 0.00217 2.02636 A2 2.12992 -0.00040 0.00071 -0.00154 -0.00084 2.12907 A3 2.12904 -0.00032 0.00033 -0.00163 -0.00132 2.12772 A4 2.08452 0.00067 -0.00158 0.00189 0.00030 2.08482 A5 2.18431 -0.00051 0.00031 -0.00180 -0.00150 2.18281 A6 2.01436 -0.00016 0.00127 -0.00007 0.00120 2.01555 A7 1.92496 0.00005 0.00118 -0.00400 -0.00282 1.92214 A8 1.90066 0.00129 -0.00203 0.00360 0.00157 1.90223 A9 1.96814 -0.00233 0.00026 -0.00638 -0.00612 1.96202 A10 1.86915 -0.00001 -0.00263 0.00205 -0.00059 1.86856 A11 1.90693 0.00126 -0.00029 0.00491 0.00461 1.91154 A12 1.89107 -0.00014 0.00339 0.00031 0.00369 1.89476 A13 1.90621 0.00132 -0.00031 0.00583 0.00549 1.91170 A14 1.89065 -0.00007 0.00295 0.00131 0.00425 1.89490 A15 1.96747 -0.00225 0.00054 -0.00574 -0.00520 1.96228 A16 1.86893 0.00002 -0.00270 0.00263 -0.00009 1.86883 A17 1.92541 -0.00007 0.00128 -0.00559 -0.00430 1.92111 A18 1.90226 0.00116 -0.00190 0.00209 0.00019 1.90246 A19 2.18274 -0.00025 -0.00004 -0.00106 -0.00111 2.18164 A20 2.01608 -0.00046 0.00176 -0.00145 0.00031 2.01638 A21 2.08437 0.00071 -0.00171 0.00250 0.00078 2.08515 A22 2.12892 -0.00029 0.00030 -0.00152 -0.00123 2.12769 A23 2.13021 -0.00044 0.00082 -0.00168 -0.00087 2.12935 A24 2.02403 0.00074 -0.00112 0.00323 0.00209 2.02612 D1 3.13476 0.00022 -0.00218 0.00511 0.00293 3.13769 D2 -0.01052 0.00039 -0.00272 0.00787 0.00516 -0.00537 D3 0.00236 -0.00009 0.00300 -0.00087 0.00213 0.00449 D4 3.14026 0.00008 0.00246 0.00189 0.00435 -3.13857 D5 -0.10848 0.00042 0.00820 0.03733 0.04553 -0.06295 D6 -2.15485 -0.00035 0.01192 0.03501 0.04694 -2.10792 D7 2.02866 0.00044 0.00888 0.03625 0.04514 2.07380 D8 3.02956 0.00058 0.00769 0.03999 0.04767 3.07723 D9 0.98318 -0.00019 0.01141 0.03767 0.04908 1.03226 D10 -1.11649 0.00060 0.00836 0.03892 0.04728 -1.06921 D11 0.98748 -0.00028 0.00836 -0.02767 -0.01933 0.96815 D12 3.01738 0.00042 0.00661 -0.02067 -0.01405 3.00333 D13 -1.15933 0.00040 0.00657 -0.02078 -0.01421 -1.17354 D14 3.13470 -0.00091 0.00984 -0.03364 -0.02382 3.11088 D15 -1.11858 -0.00021 0.00809 -0.02664 -0.01854 -1.13713 D16 0.98789 -0.00023 0.00805 -0.02675 -0.01870 0.96919 D17 -1.11769 -0.00032 0.00843 -0.02836 -0.01993 -1.13762 D18 0.91221 0.00037 0.00669 -0.02135 -0.01466 0.89755 D19 3.01868 0.00036 0.00665 -0.02147 -0.01481 3.00387 D20 2.03372 0.00043 0.03365 0.04145 0.07512 2.10884 D21 -1.10979 0.00055 0.03076 0.04006 0.07083 -1.03897 D22 -0.10234 0.00036 0.03275 0.04204 0.07479 -0.02756 D23 3.03733 0.00048 0.02986 0.04065 0.07050 3.10783 D24 -2.14965 -0.00031 0.03642 0.04084 0.07727 -2.07239 D25 0.99002 -0.00019 0.03353 0.03945 0.07298 1.06300 D26 -3.13862 -0.00008 0.00185 -0.00676 -0.00491 3.13966 D27 -0.00545 0.00020 -0.00318 -0.00208 -0.00526 -0.01071 D28 0.00496 -0.00020 0.00485 -0.00531 -0.00046 0.00450 D29 3.13813 0.00007 -0.00018 -0.00063 -0.00081 3.13732 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.137709 0.001800 NO RMS Displacement 0.043621 0.001200 NO Predicted change in Energy=-1.213357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.175067 -3.549386 3.221853 2 1 0 6.645682 -2.999832 2.427236 3 1 0 6.776223 -3.728061 4.093050 4 6 0 4.937251 -3.986173 3.129387 5 1 0 4.507040 -4.536157 3.949559 6 6 0 4.032191 -3.779801 1.940944 7 1 0 4.527182 -3.163768 1.196966 8 1 0 3.144457 -3.240864 2.261786 9 6 0 3.591459 -5.115100 1.296216 10 1 0 3.124241 -5.743942 2.047351 11 1 0 2.837003 -4.903395 0.543010 12 6 0 4.739710 -5.848201 0.648736 13 6 0 5.138630 -7.060277 0.970279 14 1 0 5.962975 -7.536558 0.474281 15 1 0 4.663975 -7.628105 1.749468 16 1 0 5.247603 -5.314134 -0.136528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074665 0.000000 3 H 1.073451 1.822716 0.000000 4 C 1.315873 2.093949 2.092149 0.000000 5 H 2.070166 3.041636 2.413048 1.077147 0.000000 6 C 2.507137 2.770409 3.487685 1.508018 2.198202 7 H 2.639013 2.455296 3.709974 2.139802 3.075813 8 H 3.193980 3.513409 4.096414 2.126576 2.526459 9 C 3.582536 3.883534 4.459695 2.538926 2.865954 10 H 3.937393 4.480513 4.646034 2.747281 2.643723 11 H 4.489121 4.656167 5.431541 3.455673 3.811622 12 C 3.737075 3.861217 4.528319 3.108021 3.559638 13 C 4.297690 4.569589 4.851502 3.761969 3.955527 14 H 4.846821 4.986181 5.316155 4.550487 4.816607 15 H 4.592087 5.080102 5.016404 3.904167 3.798048 16 H 3.905540 3.726057 4.768819 3.539209 4.224901 6 7 8 9 10 6 C 0.000000 7 H 1.085364 0.000000 8 H 1.086951 1.746915 0.000000 9 C 1.546914 2.166362 2.155202 0.000000 10 H 2.166459 3.057564 2.512327 1.085329 0.000000 11 H 2.155263 2.512104 2.410960 1.086895 1.747016 12 C 2.539422 2.748072 3.456149 1.508359 2.139330 13 C 3.595542 3.950701 4.498069 2.506728 2.636396 14 H 4.471270 4.658870 5.439872 3.487568 3.707618 15 H 3.904518 4.500475 4.671111 2.769643 2.451445 16 H 2.854347 2.630834 3.804416 2.198905 3.076155 11 12 13 14 15 11 H 0.000000 12 C 2.127000 0.000000 13 C 3.183109 1.315924 0.000000 14 H 4.087784 2.092215 1.073500 0.000000 15 H 3.495341 2.094136 1.074645 1.822604 0.000000 16 H 2.538005 1.076951 2.070244 2.413300 3.041720 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129914 -1.021334 -0.202504 2 1 0 2.173476 -1.033433 -1.276217 3 1 0 2.632330 -1.826144 0.299650 4 6 0 1.490389 -0.080352 0.458618 5 1 0 1.469810 -0.110082 1.535158 6 6 0 0.759189 1.077702 -0.172554 7 1 0 0.889491 1.059214 -1.249910 8 1 0 1.193591 2.007596 0.185293 9 6 0 -0.750292 1.077096 0.165688 10 1 0 -0.880739 1.064173 1.243072 11 1 0 -1.186774 2.003853 -0.197556 12 6 0 -1.479381 -0.086762 -0.458019 13 6 0 -2.148024 -1.003333 0.208667 14 1 0 -2.651309 -1.811520 -0.287258 15 1 0 -2.215804 -0.991487 1.281107 16 1 0 -1.434845 -0.140274 -1.532717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6201448 2.2261433 1.8008019 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 218.8679050501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001796 0.003717 0.001310 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722919. 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) = -231.691551272 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000279654 -0.000111530 -0.000388442 2 1 -0.000384393 0.000049768 -0.000100293 3 1 -0.000338132 0.000021084 0.000153867 4 6 0.000978360 -0.000214607 0.000257181 5 1 -0.000278005 -0.000316772 -0.000555022 6 6 0.000464747 0.003313123 0.000177483 7 1 0.000547673 -0.000427785 0.000224517 8 1 -0.000382069 -0.000448271 -0.000048303 9 6 -0.001642408 -0.002577353 -0.000389907 10 1 0.000604974 -0.000139701 0.000058455 11 1 0.000093140 0.000633204 -0.000139711 12 6 0.000369666 -0.000891503 0.000293108 13 6 0.000297583 0.000013013 0.000460271 14 1 -0.000128457 0.000241312 -0.000246697 15 1 -0.000325630 0.000280904 -0.000081823 16 1 -0.000156701 0.000575115 0.000325315 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313123 RMS 0.000744688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001746547 RMS 0.000433067 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 9 10 11 12 DE= -1.58D-04 DEPred=-1.21D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D+00 6.6455D-01 Trust test= 1.30D+00 RLast= 2.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00075 0.00261 0.00318 0.01265 0.01876 Eigenvalues --- 0.02683 0.02709 0.02924 0.03878 0.03949 Eigenvalues --- 0.04349 0.05321 0.05863 0.09189 0.09860 Eigenvalues --- 0.12759 0.13852 0.14481 0.15998 0.16000 Eigenvalues --- 0.16002 0.16012 0.18142 0.20189 0.21799 Eigenvalues --- 0.22017 0.23278 0.28642 0.29175 0.33573 Eigenvalues --- 0.36900 0.37228 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37243 0.37270 0.37552 0.37678 Eigenvalues --- 0.53932 0.70210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.85848538D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33792 -0.17191 -0.16600 Iteration 1 RMS(Cart)= 0.08526569 RMS(Int)= 0.00316650 Iteration 2 RMS(Cart)= 0.00422983 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00007 0.00001 0.00014 0.00015 2.03097 R2 2.02853 -0.00007 -0.00007 -0.00002 -0.00009 2.02844 R3 2.48664 -0.00045 0.00037 0.00010 0.00047 2.48711 R4 2.03551 -0.00015 -0.00024 -0.00007 -0.00030 2.03521 R5 2.84974 -0.00027 0.00178 -0.00081 0.00097 2.85071 R6 2.05104 -0.00015 0.00000 -0.00009 -0.00009 2.05095 R7 2.05404 0.00008 -0.00011 0.00033 0.00022 2.05426 R8 2.92324 0.00175 -0.00611 0.00308 -0.00303 2.92022 R9 2.05098 -0.00014 -0.00005 -0.00009 -0.00013 2.05084 R10 2.05393 0.00016 0.00004 0.00049 0.00053 2.05447 R11 2.85039 -0.00039 0.00177 -0.00040 0.00137 2.85175 R12 2.48674 -0.00051 0.00040 0.00001 0.00041 2.48715 R13 2.03514 -0.00003 -0.00020 0.00014 -0.00006 2.03508 R14 2.02862 -0.00009 -0.00003 -0.00008 -0.00011 2.02851 R15 2.03078 -0.00006 -0.00001 0.00020 0.00019 2.03098 A1 2.02636 0.00046 0.00019 -0.00027 -0.00008 2.02628 A2 2.12907 -0.00029 0.00008 0.00023 0.00030 2.12938 A3 2.12772 -0.00017 -0.00028 0.00007 -0.00021 2.12751 A4 2.08482 0.00068 -0.00071 0.00239 0.00167 2.08650 A5 2.18281 -0.00024 -0.00035 -0.00042 -0.00077 2.18204 A6 2.01555 -0.00044 0.00106 -0.00197 -0.00091 2.01464 A7 1.92214 -0.00008 -0.00034 -0.00265 -0.00299 1.91915 A8 1.90223 0.00082 -0.00052 0.00144 0.00092 1.90315 A9 1.96202 -0.00122 -0.00193 -0.00075 -0.00267 1.95935 A10 1.86856 0.00017 -0.00156 0.00106 -0.00052 1.86805 A11 1.91154 0.00060 0.00141 0.00004 0.00144 1.91297 A12 1.89476 -0.00023 0.00300 0.00101 0.00401 1.89878 A13 1.91170 0.00054 0.00169 0.00017 0.00186 1.91356 A14 1.89490 -0.00024 0.00297 0.00032 0.00329 1.89819 A15 1.96228 -0.00108 -0.00148 0.00020 -0.00128 1.96100 A16 1.86883 0.00018 -0.00143 0.00069 -0.00076 1.86808 A17 1.92111 -0.00007 -0.00079 -0.00191 -0.00270 1.91840 A18 1.90246 0.00072 -0.00092 0.00059 -0.00032 1.90213 A19 2.18164 -0.00001 -0.00040 0.00032 -0.00009 2.18155 A20 2.01638 -0.00059 0.00101 -0.00224 -0.00123 2.01515 A21 2.08515 0.00060 -0.00062 0.00193 0.00130 2.08645 A22 2.12769 -0.00016 -0.00026 0.00006 -0.00021 2.12748 A23 2.12935 -0.00033 0.00013 0.00013 0.00025 2.12960 A24 2.02612 0.00049 0.00012 -0.00015 -0.00004 2.02608 D1 3.13769 0.00007 -0.00014 -0.00170 -0.00184 3.13585 D2 -0.00537 0.00016 0.00034 -0.00443 -0.00410 -0.00946 D3 0.00449 -0.00021 0.00227 -0.00595 -0.00368 0.00080 D4 -3.13857 -0.00012 0.00275 -0.00869 -0.00594 3.13867 D5 -0.06295 0.00037 0.01963 0.05440 0.07403 0.01107 D6 -2.10792 -0.00028 0.02203 0.05380 0.07582 -2.03209 D7 2.07380 0.00024 0.01985 0.05202 0.07187 2.14567 D8 3.07723 0.00045 0.02009 0.05177 0.07185 -3.13411 D9 1.03226 -0.00019 0.02249 0.05116 0.07365 1.10591 D10 -1.06921 0.00032 0.02030 0.04939 0.06969 -0.99951 D11 0.96815 0.00000 -0.00221 0.06355 0.06133 1.02949 D12 3.00333 0.00038 -0.00133 0.06465 0.06333 3.06666 D13 -1.17354 0.00043 -0.00140 0.06574 0.06434 -1.10920 D14 3.11088 -0.00051 -0.00296 0.05967 0.05670 -3.11560 D15 -1.13713 -0.00012 -0.00208 0.06077 0.05869 -1.07843 D16 0.96919 -0.00007 -0.00215 0.06186 0.05971 1.02889 D17 -1.13762 -0.00010 -0.00237 0.06153 0.05916 -1.07846 D18 0.89755 0.00029 -0.00149 0.06263 0.06115 0.95870 D19 3.00387 0.00034 -0.00157 0.06372 0.06216 3.06603 D20 2.10884 0.00014 0.04279 0.05292 0.09572 2.20456 D21 -1.03897 0.00029 0.03985 0.05321 0.09306 -0.94590 D22 -0.02756 0.00024 0.04222 0.05395 0.09616 0.06861 D23 3.10783 0.00039 0.03927 0.05423 0.09350 -3.08186 D24 -2.07239 -0.00036 0.04495 0.05386 0.09881 -1.97357 D25 1.06300 -0.00021 0.04201 0.05415 0.09615 1.15915 D26 3.13966 -0.00006 -0.00070 -0.00621 -0.00691 3.13274 D27 -0.01071 0.00021 -0.00342 -0.00227 -0.00569 -0.01640 D28 0.00450 -0.00021 0.00235 -0.00650 -0.00414 0.00036 D29 3.13732 0.00005 -0.00037 -0.00255 -0.00292 3.13440 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.284223 0.001800 NO RMS Displacement 0.084446 0.001200 NO Predicted change in Energy=-8.397215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.175087 -3.475454 3.216651 2 1 0 6.593326 -2.849428 2.449682 3 1 0 6.799572 -3.657099 4.070594 4 6 0 4.970520 -3.995456 3.112767 5 1 0 4.592470 -4.621837 3.903098 6 6 0 4.033939 -3.784580 1.949147 7 1 0 4.504495 -3.149788 1.205151 8 1 0 3.146722 -3.262284 2.298101 9 6 0 3.602583 -5.116946 1.295909 10 1 0 3.108447 -5.741484 2.033180 11 1 0 2.873319 -4.904921 0.517979 12 6 0 4.766106 -5.861506 0.688312 13 6 0 5.083057 -7.111361 0.952194 14 1 0 5.918979 -7.595473 0.484060 15 1 0 4.525126 -7.704843 1.653316 16 1 0 5.356940 -5.301294 -0.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074744 0.000000 3 H 1.073404 1.822697 0.000000 4 C 1.316121 2.094412 2.092212 0.000000 5 H 2.071251 3.042578 2.414555 1.076987 0.000000 6 C 2.507317 2.770471 3.487910 1.508531 2.197927 7 H 2.634970 2.449957 3.706144 2.138067 3.074669 8 H 3.171777 3.474552 4.079329 2.127784 2.552369 9 C 3.605762 3.926497 4.477809 2.535737 2.832392 10 H 3.992464 4.547730 4.703203 2.771541 2.636764 11 H 4.497541 4.668510 5.440000 3.458078 3.807184 12 C 3.751129 3.938753 4.520423 3.066253 3.449896 13 C 4.420421 4.763136 4.960118 3.793363 3.891818 14 H 4.950475 5.181058 5.399024 4.557389 4.721436 15 H 4.801470 5.337294 5.234555 4.010975 3.817195 16 H 3.802188 3.690880 4.635655 3.412791 4.050890 6 7 8 9 10 6 C 0.000000 7 H 1.085317 0.000000 8 H 1.087068 1.746638 0.000000 9 C 1.545311 2.165962 2.156843 0.000000 10 H 2.166349 3.058017 2.493608 1.085258 0.000000 11 H 2.156489 2.492676 2.437590 1.087178 1.746699 12 C 2.537597 2.772900 3.459738 1.509083 2.137968 13 C 3.627953 4.011581 4.514007 2.507516 2.635181 14 H 4.496973 4.720683 5.454603 3.488250 3.706230 15 H 3.961975 4.577095 4.695964 2.770566 2.450725 16 H 2.813310 2.616904 3.794764 2.198704 3.074227 11 12 13 14 15 11 H 0.000000 12 C 2.127607 0.000000 13 C 3.152754 1.316142 0.000000 14 H 4.064021 2.092242 1.073443 0.000000 15 H 3.443402 2.094563 1.074746 1.822621 0.000000 16 H 2.571226 1.076917 2.071187 2.414489 3.042599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187506 -0.992495 -0.185162 2 1 0 2.322088 -0.939529 -1.250130 3 1 0 2.669063 -1.813307 0.311390 4 6 0 1.468517 -0.107356 0.471922 5 1 0 1.355522 -0.201447 1.538824 6 6 0 0.765755 1.072497 -0.152366 7 1 0 0.931390 1.077304 -1.224958 8 1 0 1.196214 1.990192 0.240391 9 6 0 -0.752050 1.070554 0.137897 10 1 0 -0.918386 1.092312 1.210112 11 1 0 -1.187235 1.979330 -0.270386 12 6 0 -1.450542 -0.122786 -0.466567 13 6 0 -2.216439 -0.964128 0.195079 14 1 0 -2.696582 -1.793976 -0.287719 15 1 0 -2.392479 -0.865099 1.250675 16 1 0 -1.296075 -0.263496 -1.523020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7894558 2.1689752 1.7753853 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 218.6280162337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002367 0.008560 0.000668 Ang= 1.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691616352 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066870 -0.000211635 -0.000311717 2 1 -0.000416882 0.000030343 -0.000086722 3 1 -0.000284003 -0.000104358 0.000119474 4 6 0.000836240 0.000052921 0.000361070 5 1 -0.000181954 -0.000110135 -0.000309878 6 6 0.000908623 0.003119253 0.000418832 7 1 0.000477379 -0.000390364 0.000026491 8 1 -0.000531167 -0.000725847 -0.000160135 9 6 -0.001484429 -0.002826221 -0.000610848 10 1 0.000456553 -0.000091466 0.000195527 11 1 0.000153212 0.000925717 0.000013105 12 6 0.000359861 -0.000728259 0.000059580 13 6 0.000228993 0.000213996 0.000483062 14 1 -0.000044719 0.000284589 -0.000197276 15 1 -0.000302444 0.000313917 -0.000099221 16 1 -0.000242132 0.000247549 0.000098655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119253 RMS 0.000743034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001699951 RMS 0.000374277 Search for a local minimum. Step number 13 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 11 12 13 DE= -6.51D-05 DEPred=-8.40D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D+00 1.0399D+00 Trust test= 7.75D-01 RLast= 3.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00239 0.00273 0.01266 0.01867 Eigenvalues --- 0.02683 0.02708 0.02911 0.03894 0.03977 Eigenvalues --- 0.04353 0.05311 0.05444 0.09180 0.10266 Eigenvalues --- 0.12746 0.13394 0.14439 0.15995 0.16000 Eigenvalues --- 0.16002 0.16007 0.17017 0.20088 0.21603 Eigenvalues --- 0.22003 0.22427 0.28636 0.29296 0.32735 Eigenvalues --- 0.36895 0.37227 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37241 0.37264 0.37551 0.37606 Eigenvalues --- 0.53932 0.70867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.22423800D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85606 0.46482 -0.73006 0.40918 Iteration 1 RMS(Cart)= 0.02646549 RMS(Int)= 0.00034907 Iteration 2 RMS(Cart)= 0.00049707 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03097 -0.00008 -0.00012 -0.00025 -0.00036 2.03061 R2 2.02844 -0.00005 -0.00012 -0.00011 -0.00023 2.02821 R3 2.48711 -0.00072 0.00102 -0.00194 -0.00092 2.48619 R4 2.03521 -0.00010 -0.00067 0.00013 -0.00054 2.03467 R5 2.85071 -0.00012 0.00047 0.00000 0.00047 2.85118 R6 2.05095 -0.00004 -0.00036 -0.00025 -0.00061 2.05034 R7 2.05426 0.00003 -0.00017 -0.00015 -0.00031 2.05395 R8 2.92022 0.00170 0.00338 0.00360 0.00698 2.92720 R9 2.05084 -0.00002 -0.00040 -0.00012 -0.00052 2.05032 R10 2.05447 0.00007 0.00015 -0.00050 -0.00034 2.05413 R11 2.85175 -0.00030 -0.00097 0.00129 0.00032 2.85207 R12 2.48715 -0.00076 0.00102 -0.00204 -0.00102 2.48613 R13 2.03508 -0.00007 -0.00049 0.00006 -0.00043 2.03464 R14 2.02851 -0.00008 -0.00011 -0.00019 -0.00030 2.02821 R15 2.03098 -0.00008 -0.00019 -0.00015 -0.00035 2.03063 A1 2.02628 0.00048 0.00203 0.00182 0.00386 2.03014 A2 2.12938 -0.00032 -0.00121 -0.00139 -0.00260 2.12678 A3 2.12751 -0.00015 -0.00081 -0.00044 -0.00125 2.12627 A4 2.08650 0.00044 0.00187 0.00067 0.00254 2.08904 A5 2.18204 -0.00021 -0.00076 -0.00081 -0.00158 2.18047 A6 2.01464 -0.00023 -0.00111 0.00014 -0.00096 2.01368 A7 1.91915 -0.00004 -0.00197 0.00206 0.00009 1.91924 A8 1.90315 0.00063 0.00296 0.00102 0.00397 1.90712 A9 1.95935 -0.00054 -0.00191 -0.00273 -0.00465 1.95470 A10 1.86805 0.00032 0.00324 0.00352 0.00677 1.87481 A11 1.91297 0.00028 0.00164 -0.00182 -0.00020 1.91277 A12 1.89878 -0.00061 -0.00372 -0.00177 -0.00549 1.89329 A13 1.91356 0.00025 0.00190 -0.00270 -0.00082 1.91274 A14 1.89819 -0.00051 -0.00287 -0.00229 -0.00516 1.89302 A15 1.96100 -0.00064 -0.00217 -0.00257 -0.00475 1.95625 A16 1.86808 0.00028 0.00352 0.00275 0.00627 1.87434 A17 1.91840 0.00003 -0.00262 0.00356 0.00093 1.91933 A18 1.90213 0.00063 0.00254 0.00148 0.00401 1.90614 A19 2.18155 -0.00013 -0.00029 -0.00080 -0.00108 2.18047 A20 2.01515 -0.00029 -0.00197 0.00083 -0.00113 2.01402 A21 2.08645 0.00043 0.00225 -0.00001 0.00224 2.08870 A22 2.12748 -0.00017 -0.00075 -0.00054 -0.00128 2.12620 A23 2.12960 -0.00033 -0.00136 -0.00137 -0.00272 2.12688 A24 2.02608 0.00050 0.00211 0.00190 0.00402 2.03010 D1 3.13585 0.00009 0.00399 -0.00221 0.00178 3.13764 D2 -0.00946 0.00016 0.00571 -0.00039 0.00532 -0.00415 D3 0.00080 -0.00011 -0.00261 0.00150 -0.00111 -0.00031 D4 3.13867 -0.00003 -0.00089 0.00331 0.00242 3.14109 D5 0.01107 0.00027 -0.00651 0.01458 0.00806 0.01914 D6 -2.03209 -0.00045 -0.01106 0.00855 -0.00252 -2.03461 D7 2.14567 0.00023 -0.00718 0.01184 0.00468 2.15034 D8 -3.13411 0.00035 -0.00485 0.01633 0.01147 -3.12264 D9 1.10591 -0.00038 -0.00940 0.01030 0.00089 1.10680 D10 -0.99951 0.00031 -0.00552 0.01359 0.00808 -0.99143 D11 1.02949 -0.00008 -0.02568 -0.00132 -0.02700 1.00249 D12 3.06666 0.00011 -0.02205 -0.00084 -0.02289 3.04377 D13 -1.10920 0.00015 -0.02220 -0.00218 -0.02437 -1.13357 D14 -3.11560 -0.00030 -0.02835 -0.00184 -0.03020 3.13738 D15 -1.07843 -0.00011 -0.02472 -0.00136 -0.02609 -1.10452 D16 1.02889 -0.00008 -0.02486 -0.00270 -0.02756 1.00133 D17 -1.07846 -0.00011 -0.02567 0.00035 -0.02532 -1.10379 D18 0.95870 0.00008 -0.02203 0.00083 -0.02121 0.93750 D19 3.06603 0.00011 -0.02218 -0.00051 -0.02269 3.04334 D20 2.20456 0.00007 -0.03259 -0.00517 -0.03775 2.16681 D21 -0.94590 0.00017 -0.02990 -0.00124 -0.03112 -0.97703 D22 0.06861 0.00016 -0.03161 -0.00248 -0.03410 0.03451 D23 -3.08186 0.00026 -0.02892 0.00145 -0.02747 -3.10933 D24 -1.97357 -0.00056 -0.03588 -0.00869 -0.04457 -2.01814 D25 1.15915 -0.00046 -0.03319 -0.00476 -0.03794 1.12120 D26 3.13274 -0.00002 -0.00293 0.00910 0.00616 3.13891 D27 -0.01640 0.00018 0.00319 0.00651 0.00970 -0.00670 D28 0.00036 -0.00012 -0.00574 0.00502 -0.00071 -0.00036 D29 3.13440 0.00008 0.00039 0.00243 0.00282 3.13722 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.083463 0.001800 NO RMS Displacement 0.026487 0.001200 NO Predicted change in Energy=-3.615718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.174042 -3.493521 3.222060 2 1 0 6.598603 -2.869800 2.456957 3 1 0 6.791757 -3.682338 4.079212 4 6 0 4.965247 -4.001193 3.112627 5 1 0 4.575515 -4.624901 3.898996 6 6 0 4.038739 -3.781695 1.942232 7 1 0 4.524042 -3.160052 1.197081 8 1 0 3.152355 -3.251626 2.280917 9 6 0 3.594826 -5.117281 1.295262 10 1 0 3.113332 -5.740647 2.041428 11 1 0 2.856138 -4.899408 0.528168 12 6 0 4.752789 -5.859010 0.673330 13 6 0 5.099563 -7.094317 0.964153 14 1 0 5.932816 -7.575147 0.488307 15 1 0 4.566693 -7.676271 1.693579 16 1 0 5.314231 -5.306546 -0.060715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074552 0.000000 3 H 1.073282 1.824620 0.000000 4 C 1.315634 2.092321 2.090955 0.000000 5 H 2.072089 3.041832 2.415083 1.076699 0.000000 6 C 2.506097 2.765755 3.486497 1.508781 2.197283 7 H 2.633295 2.444451 3.704321 2.138105 3.073886 8 H 3.174091 3.471802 4.082232 2.130766 2.555278 9 C 3.605760 3.927262 4.475467 2.535058 2.825530 10 H 3.976357 4.534483 4.681880 2.757309 2.614083 11 H 4.499118 4.673926 5.438774 3.454643 3.793955 12 C 3.756530 3.940016 4.527176 3.073563 3.458233 13 C 4.383877 4.724630 4.920235 3.768474 3.871169 14 H 4.918462 5.143845 5.365290 4.538325 4.709461 15 H 4.734471 5.273857 5.156903 3.959639 3.764944 16 H 3.847460 3.731758 4.686163 3.449034 4.085298 6 7 8 9 10 6 C 0.000000 7 H 1.084992 0.000000 8 H 1.086903 1.750603 0.000000 9 C 1.549005 2.168831 2.155913 0.000000 10 H 2.168803 3.059819 2.500820 1.084981 0.000000 11 H 2.155784 2.500941 2.423852 1.086997 1.750368 12 C 2.536772 2.758806 3.456034 1.509252 2.138579 13 C 3.613232 3.982953 4.504637 2.506499 2.634019 14 H 4.482376 4.688290 5.444010 3.486901 3.705005 15 H 3.938055 4.543628 4.682178 2.766154 2.445383 16 H 2.822029 2.610342 3.792050 2.197920 3.074314 11 12 13 14 15 11 H 0.000000 12 C 2.130538 0.000000 13 C 3.168700 1.315604 0.000000 14 H 4.077636 2.090891 1.073283 0.000000 15 H 3.463401 2.092362 1.074562 1.824609 0.000000 16 H 2.560228 1.076687 2.071850 2.414668 3.041703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.178956 -0.992513 -0.191018 2 1 0 2.308356 -0.937952 -1.256354 3 1 0 2.660505 -1.813252 0.305400 4 6 0 1.466256 -0.104644 0.468254 5 1 0 1.356531 -0.194906 1.535537 6 6 0 0.761460 1.073899 -0.156821 7 1 0 0.913499 1.069305 -1.231098 8 1 0 1.191408 1.994699 0.228704 9 6 0 -0.756241 1.073343 0.153018 10 1 0 -0.908247 1.073635 1.227298 11 1 0 -1.187403 1.992051 -0.236386 12 6 0 -1.461543 -0.108148 -0.467038 13 6 0 -2.187991 -0.983589 0.193788 14 1 0 -2.670601 -1.805749 -0.299241 15 1 0 -2.327976 -0.917188 1.257122 16 1 0 -1.341457 -0.210723 -1.532079 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7385269 2.1878080 1.7848955 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 218.7450128480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003490 -0.001880 -0.001457 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691661136 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017515 -0.000062503 0.000056263 2 1 0.000039443 -0.000009028 -0.000002162 3 1 0.000016512 0.000071942 0.000017975 4 6 0.000081947 0.000266735 -0.000302636 5 1 -0.000100301 -0.000123530 -0.000034810 6 6 0.000356115 0.000605729 0.000629822 7 1 0.000003175 -0.000058003 -0.000009208 8 1 -0.000078718 -0.000073761 0.000025519 9 6 -0.000092150 -0.000823252 -0.000772108 10 1 0.000073150 -0.000003497 0.000012068 11 1 0.000028007 0.000113046 -0.000038047 12 6 -0.000401180 -0.000022198 0.000374659 13 6 0.000105178 0.000000706 0.000063454 14 1 -0.000036635 -0.000062459 -0.000026630 15 1 0.000023012 -0.000019975 0.000008671 16 1 -0.000035071 0.000200048 -0.000002829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823252 RMS 0.000240873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787725 RMS 0.000135147 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -4.48D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D+00 3.5938D-01 Trust test= 1.24D+00 RLast= 1.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00142 0.00233 0.00369 0.01266 0.01846 Eigenvalues --- 0.02683 0.02702 0.02959 0.03917 0.04024 Eigenvalues --- 0.04342 0.05287 0.05374 0.09114 0.09450 Eigenvalues --- 0.12711 0.14292 0.14752 0.15596 0.16000 Eigenvalues --- 0.16002 0.16012 0.16135 0.19978 0.21983 Eigenvalues --- 0.22092 0.23607 0.27590 0.28672 0.29368 Eigenvalues --- 0.36904 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.37245 0.37266 0.37489 0.37640 Eigenvalues --- 0.53933 0.70490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.89660277D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04517 0.16399 -0.36633 0.05360 0.10358 Iteration 1 RMS(Cart)= 0.00895316 RMS(Int)= 0.00004141 Iteration 2 RMS(Cart)= 0.00005710 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00001 0.00001 0.00004 0.00005 2.03066 R2 2.02821 0.00001 0.00000 0.00003 0.00002 2.02823 R3 2.48619 0.00007 -0.00008 0.00010 0.00002 2.48621 R4 2.03467 0.00008 0.00000 0.00021 0.00021 2.03488 R5 2.85118 -0.00019 -0.00065 0.00000 -0.00065 2.85053 R6 2.05034 -0.00003 -0.00006 -0.00001 -0.00008 2.05026 R7 2.05395 0.00004 0.00008 -0.00003 0.00005 2.05400 R8 2.92720 0.00079 0.00293 0.00053 0.00346 2.93065 R9 2.05032 -0.00002 -0.00005 0.00000 -0.00005 2.05026 R10 2.05413 0.00003 0.00009 -0.00008 0.00000 2.05413 R11 2.85207 -0.00048 -0.00064 -0.00101 -0.00165 2.85042 R12 2.48613 0.00011 -0.00011 0.00020 0.00009 2.48622 R13 2.03464 0.00009 0.00005 0.00016 0.00021 2.03485 R14 2.02821 0.00001 -0.00003 0.00005 0.00002 2.02823 R15 2.03063 0.00001 0.00002 0.00001 0.00004 2.03066 A1 2.03014 -0.00005 0.00015 -0.00046 -0.00030 2.02983 A2 2.12678 0.00001 -0.00015 0.00015 0.00000 2.12678 A3 2.12627 0.00004 0.00000 0.00030 0.00030 2.12657 A4 2.08904 0.00003 0.00093 -0.00060 0.00033 2.08937 A5 2.18047 0.00018 -0.00010 0.00090 0.00080 2.18127 A6 2.01368 -0.00021 -0.00083 -0.00030 -0.00113 2.01255 A7 1.91924 -0.00007 -0.00056 0.00092 0.00035 1.91959 A8 1.90712 0.00002 0.00078 -0.00037 0.00040 1.90752 A9 1.95470 0.00016 0.00011 0.00069 0.00079 1.95549 A10 1.87481 0.00007 0.00114 -0.00033 0.00082 1.87563 A11 1.91277 -0.00005 -0.00034 -0.00025 -0.00059 1.91218 A12 1.89329 -0.00013 -0.00108 -0.00072 -0.00180 1.89149 A13 1.91274 0.00002 -0.00041 -0.00025 -0.00066 1.91208 A14 1.89302 -0.00005 -0.00117 0.00015 -0.00102 1.89200 A15 1.95625 -0.00007 0.00016 -0.00080 -0.00064 1.95561 A16 1.87434 0.00004 0.00101 0.00016 0.00118 1.87552 A17 1.91933 -0.00004 -0.00026 0.00025 -0.00002 1.91931 A18 1.90614 0.00010 0.00070 0.00054 0.00123 1.90737 A19 2.18047 0.00016 0.00012 0.00054 0.00066 2.18113 A20 2.01402 -0.00026 -0.00093 -0.00049 -0.00141 2.01261 A21 2.08870 0.00010 0.00080 -0.00005 0.00075 2.08945 A22 2.12620 0.00004 -0.00001 0.00028 0.00028 2.12648 A23 2.12688 0.00001 -0.00020 0.00020 0.00000 2.12688 A24 2.03010 -0.00005 0.00021 -0.00049 -0.00028 2.02982 D1 3.13764 -0.00002 -0.00006 -0.00101 -0.00107 3.13656 D2 -0.00415 -0.00002 -0.00055 0.00005 -0.00050 -0.00465 D3 -0.00031 -0.00005 -0.00212 0.00078 -0.00134 -0.00165 D4 3.14109 -0.00005 -0.00261 0.00184 -0.00077 3.14033 D5 0.01914 0.00003 0.00604 0.00346 0.00950 0.02864 D6 -2.03461 -0.00002 0.00452 0.00354 0.00806 -2.02655 D7 2.15034 0.00003 0.00528 0.00425 0.00954 2.15988 D8 -3.12264 0.00004 0.00557 0.00448 0.01005 -3.11259 D9 1.10680 -0.00001 0.00405 0.00457 0.00861 1.11541 D10 -0.99143 0.00003 0.00481 0.00528 0.01009 -0.98134 D11 1.00249 0.00001 0.01195 -0.00115 0.01080 1.01328 D12 3.04377 0.00005 0.01229 -0.00102 0.01127 3.05504 D13 -1.13357 0.00010 0.01247 -0.00075 0.01172 -1.12185 D14 3.13738 -0.00001 0.01106 0.00030 0.01137 -3.13443 D15 -1.10452 0.00003 0.01140 0.00044 0.01184 -1.09268 D16 1.00133 0.00008 0.01158 0.00071 0.01229 1.01362 D17 -1.10379 -0.00003 0.01164 -0.00064 0.01100 -1.09279 D18 0.93750 0.00001 0.01198 -0.00050 0.01147 0.94896 D19 3.04334 0.00006 0.01216 -0.00023 0.01192 3.05527 D20 2.16681 -0.00003 -0.00436 -0.00121 -0.00557 2.16124 D21 -0.97703 -0.00001 -0.00301 -0.00145 -0.00446 -0.98148 D22 0.03451 0.00002 -0.00376 -0.00052 -0.00427 0.03023 D23 -3.10933 0.00004 -0.00241 -0.00076 -0.00316 -3.11249 D24 -2.01814 -0.00006 -0.00525 -0.00118 -0.00643 -2.02457 D25 1.12120 -0.00004 -0.00390 -0.00141 -0.00532 1.11589 D26 3.13891 -0.00004 -0.00099 0.00060 -0.00039 3.13851 D27 -0.00670 0.00000 0.00110 -0.00053 0.00058 -0.00612 D28 -0.00036 -0.00006 -0.00239 0.00085 -0.00155 -0.00190 D29 3.13722 -0.00002 -0.00030 -0.00028 -0.00058 3.13665 Item Value Threshold Converged? Maximum Force 0.000788 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.031855 0.001800 NO RMS Displacement 0.008954 0.001200 NO Predicted change in Energy=-5.453093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.175046 -3.489016 3.221550 2 1 0 6.592939 -2.853819 2.462205 3 1 0 6.796038 -3.681079 4.075624 4 6 0 4.970379 -4.005754 3.108953 5 1 0 4.587410 -4.641758 3.888924 6 6 0 4.039066 -3.782270 1.943583 7 1 0 4.520105 -3.156466 1.199210 8 1 0 3.152406 -3.256422 2.288165 9 6 0 3.593330 -5.116455 1.290622 10 1 0 3.105842 -5.739198 2.033367 11 1 0 2.859898 -4.893200 0.520037 12 6 0 4.752061 -5.860410 0.674924 13 6 0 5.097112 -7.095420 0.969248 14 1 0 5.931420 -7.578016 0.497032 15 1 0 4.561091 -7.675873 1.697589 16 1 0 5.316545 -5.308599 -0.057439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074577 0.000000 3 H 1.073294 1.824480 0.000000 4 C 1.315644 2.092352 2.091148 0.000000 5 H 2.072387 3.042104 2.415740 1.076810 0.000000 6 C 2.506314 2.766453 3.486651 1.508435 2.196304 7 H 2.634251 2.446097 3.705246 2.138026 3.073302 8 H 3.172012 3.468378 4.080613 2.130779 2.557503 9 C 3.611412 3.935706 4.480388 2.536976 2.822180 10 H 3.986867 4.546334 4.692996 2.763731 2.615818 11 H 4.501124 4.676183 5.441014 3.456034 3.794327 12 C 3.759481 3.952568 4.526818 3.067883 3.441223 13 C 4.386452 4.738945 4.918704 3.760377 3.847695 14 H 4.919581 5.159220 5.360971 4.528442 4.683258 15 H 4.738891 5.288219 5.158336 3.953384 3.742793 16 H 3.847035 3.742157 4.681873 3.441406 4.068180 6 7 8 9 10 6 C 0.000000 7 H 1.084952 0.000000 8 H 1.086932 1.751119 0.000000 9 C 1.550834 2.169983 2.156207 0.000000 10 H 2.169915 3.060468 2.496250 1.084953 0.000000 11 H 2.156637 2.496760 2.427114 1.086999 1.751105 12 C 2.537030 2.764053 3.455749 1.508380 2.137778 13 C 3.611890 3.987628 4.501037 2.506181 2.633789 14 H 4.481205 4.694142 5.441255 3.486507 3.704790 15 H 3.936136 4.546989 4.675973 2.766370 2.445651 16 H 2.822361 2.616325 3.794310 2.196282 3.073124 11 12 13 14 15 11 H 0.000000 12 C 2.130672 0.000000 13 C 3.171228 1.315651 0.000000 14 H 4.079585 2.091101 1.073293 0.000000 15 H 3.467557 2.092420 1.074581 1.824477 0.000000 16 H 2.557567 1.076797 2.072430 2.415732 3.042173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.184570 -0.987287 -0.191736 2 1 0 2.327204 -0.920430 -1.254704 3 1 0 2.662642 -1.812110 0.301289 4 6 0 1.460938 -0.108909 0.468361 5 1 0 1.337032 -0.211711 1.533068 6 6 0 0.760743 1.074914 -0.151046 7 1 0 0.917988 1.078717 -1.224536 8 1 0 1.188476 1.992494 0.244568 9 6 0 -0.760417 1.074742 0.150878 10 1 0 -0.917563 1.078259 1.224384 11 1 0 -1.188863 1.992191 -0.244457 12 6 0 -1.460451 -0.109210 -0.468331 13 6 0 -2.185078 -0.986715 0.191848 14 1 0 -2.664360 -1.810794 -0.301243 15 1 0 -2.327635 -0.919735 1.254824 16 1 0 -1.336743 -0.212085 -1.533040 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7389431 2.1882581 1.7846336 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 218.7413082284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001220 0.000750 -0.000738 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666819 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000001233 0.000001753 -0.000008144 2 1 0.000016442 -0.000001298 -0.000005930 3 1 -0.000024617 0.000030536 0.000013377 4 6 -0.000026831 -0.000072592 -0.000109155 5 1 0.000001337 -0.000001519 0.000017050 6 6 -0.000004475 0.000036360 0.000072774 7 1 -0.000007034 -0.000016566 -0.000000808 8 1 0.000000557 0.000033352 0.000010282 9 6 0.000053984 -0.000073711 -0.000022704 10 1 -0.000010159 0.000027984 0.000008528 11 1 0.000026252 0.000019825 0.000028104 12 6 -0.000075931 0.000012543 0.000011957 13 6 0.000025019 0.000005549 -0.000013575 14 1 0.000002637 0.000003526 0.000010873 15 1 -0.000006863 -0.000006065 -0.000004731 16 1 0.000028449 0.000000321 -0.000007897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109155 RMS 0.000031686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085338 RMS 0.000018726 Search for a local minimum. Step number 15 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 9 11 12 13 14 15 DE= -5.68D-06 DEPred=-5.45D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.0454D+00 1.3095D-01 Trust test= 1.04D+00 RLast= 4.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00145 0.00229 0.00329 0.01257 0.01866 Eigenvalues --- 0.02675 0.02692 0.02961 0.03961 0.04033 Eigenvalues --- 0.04392 0.05338 0.05404 0.09037 0.09254 Eigenvalues --- 0.12715 0.14305 0.14663 0.15940 0.16000 Eigenvalues --- 0.16007 0.16019 0.16676 0.19945 0.21975 Eigenvalues --- 0.22161 0.23311 0.26149 0.28940 0.29592 Eigenvalues --- 0.36902 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37241 0.37251 0.37273 0.37518 0.37636 Eigenvalues --- 0.53936 0.71003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.75383825D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87308 0.15882 0.03267 -0.10819 0.04361 Iteration 1 RMS(Cart)= 0.00254250 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00001 -0.00001 0.00003 0.00003 2.03068 R2 2.02823 -0.00001 -0.00001 -0.00002 -0.00002 2.02821 R3 2.48621 0.00001 -0.00008 0.00008 0.00000 2.48621 R4 2.03488 0.00001 -0.00001 0.00004 0.00002 2.03490 R5 2.85053 -0.00009 -0.00003 -0.00020 -0.00023 2.85030 R6 2.05026 -0.00001 0.00000 -0.00002 -0.00002 2.05024 R7 2.05400 0.00002 0.00001 0.00003 0.00005 2.05405 R8 2.93065 -0.00001 0.00005 -0.00003 0.00002 2.93067 R9 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05026 R10 2.05413 -0.00003 0.00001 -0.00008 -0.00007 2.05406 R11 2.85042 -0.00003 0.00017 -0.00028 -0.00011 2.85032 R12 2.48622 0.00000 -0.00009 0.00009 0.00000 2.48622 R13 2.03485 0.00002 -0.00001 0.00005 0.00004 2.03489 R14 2.02823 0.00000 -0.00001 0.00000 -0.00001 2.02822 R15 2.03066 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.02983 0.00000 0.00006 -0.00008 -0.00002 2.02982 A2 2.12678 0.00002 -0.00003 0.00012 0.00010 2.12687 A3 2.12657 -0.00001 -0.00003 -0.00004 -0.00008 2.12649 A4 2.08937 0.00000 0.00013 -0.00016 -0.00003 2.08934 A5 2.18127 -0.00001 -0.00014 0.00010 -0.00004 2.18123 A6 2.01255 0.00002 0.00000 0.00006 0.00006 2.01261 A7 1.91959 0.00001 -0.00011 0.00004 -0.00007 1.91952 A8 1.90752 0.00000 0.00007 -0.00002 0.00004 1.90757 A9 1.95549 -0.00003 -0.00015 0.00009 -0.00007 1.95542 A10 1.87563 -0.00001 0.00010 -0.00010 0.00001 1.87564 A11 1.91218 -0.00001 -0.00004 -0.00010 -0.00014 1.91204 A12 1.89149 0.00003 0.00015 0.00008 0.00023 1.89172 A13 1.91208 -0.00001 -0.00006 0.00002 -0.00004 1.91205 A14 1.89200 -0.00002 -0.00001 -0.00031 -0.00032 1.89169 A15 1.95561 0.00000 0.00007 -0.00008 -0.00001 1.95560 A16 1.87552 0.00001 0.00001 0.00009 0.00010 1.87562 A17 1.91931 0.00002 0.00005 0.00017 0.00021 1.91953 A18 1.90737 0.00001 -0.00006 0.00011 0.00005 1.90742 A19 2.18113 0.00002 -0.00008 0.00015 0.00008 2.18121 A20 2.01261 0.00001 0.00005 -0.00002 0.00003 2.01263 A21 2.08945 -0.00003 0.00003 -0.00013 -0.00011 2.08934 A22 2.12648 0.00000 -0.00004 0.00005 0.00001 2.12649 A23 2.12688 0.00000 -0.00003 0.00003 0.00000 2.12688 A24 2.02982 0.00000 0.00007 -0.00008 -0.00001 2.02981 D1 3.13656 0.00000 -0.00005 0.00042 0.00036 3.13693 D2 -0.00465 -0.00002 -0.00026 -0.00092 -0.00118 -0.00582 D3 -0.00165 -0.00002 -0.00020 -0.00006 -0.00026 -0.00191 D4 3.14033 -0.00005 -0.00040 -0.00140 -0.00180 3.13853 D5 0.02864 0.00002 0.00185 0.00148 0.00333 0.03197 D6 -2.02655 0.00002 0.00175 0.00159 0.00333 -2.02321 D7 2.15988 0.00000 0.00161 0.00145 0.00306 2.16294 D8 -3.11259 0.00000 0.00165 0.00020 0.00185 -3.11074 D9 1.11541 0.00000 0.00155 0.00030 0.00185 1.11727 D10 -0.98134 -0.00002 0.00142 0.00016 0.00158 -0.97976 D11 1.01328 0.00002 0.00257 -0.00040 0.00218 1.01546 D12 3.05504 0.00000 0.00254 -0.00044 0.00210 3.05713 D13 -1.12185 0.00000 0.00251 -0.00057 0.00194 -1.11991 D14 -3.13443 0.00001 0.00229 -0.00035 0.00194 -3.13249 D15 -1.09268 -0.00001 0.00226 -0.00040 0.00186 -1.09082 D16 1.01362 -0.00001 0.00223 -0.00053 0.00171 1.01533 D17 -1.09279 0.00001 0.00249 -0.00047 0.00201 -1.09078 D18 0.94896 0.00000 0.00246 -0.00052 0.00193 0.95089 D19 3.05527 0.00000 0.00242 -0.00065 0.00177 3.05704 D20 2.16124 0.00001 0.00241 -0.00035 0.00206 2.16330 D21 -0.98148 0.00002 0.00249 0.00046 0.00296 -0.97853 D22 0.03023 0.00001 0.00240 -0.00045 0.00196 0.03219 D23 -3.11249 0.00002 0.00249 0.00037 0.00286 -3.10963 D24 -2.02457 -0.00002 0.00240 -0.00072 0.00168 -2.02289 D25 1.11589 -0.00001 0.00249 0.00009 0.00258 1.11847 D26 3.13851 0.00001 0.00001 0.00074 0.00075 3.13926 D27 -0.00612 0.00001 0.00010 0.00049 0.00059 -0.00554 D28 -0.00190 0.00000 -0.00007 -0.00011 -0.00019 -0.00209 D29 3.13665 0.00000 0.00001 -0.00036 -0.00035 3.13630 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008366 0.001800 NO RMS Displacement 0.002542 0.001200 NO Predicted change in Energy=-2.625356D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.175041 -3.486787 3.221459 2 1 0 6.591336 -2.849391 2.463058 3 1 0 6.796274 -3.678036 4.075525 4 6 0 4.971728 -4.006522 3.108154 5 1 0 4.590339 -4.644375 3.887403 6 6 0 4.039346 -3.782641 1.943871 7 1 0 4.519647 -3.156429 1.199382 8 1 0 3.152909 -3.257057 2.289509 9 6 0 3.593524 -5.116628 1.290540 10 1 0 3.105000 -5.739046 2.032870 11 1 0 2.860942 -4.892696 0.519395 12 6 0 4.752359 -5.861035 0.675725 13 6 0 5.095405 -7.096945 0.968609 14 1 0 5.930360 -7.579547 0.497556 15 1 0 4.557084 -7.678135 1.694673 16 1 0 5.319394 -5.308483 -0.054136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073283 1.824474 0.000000 4 C 1.315646 2.092422 2.091096 0.000000 5 H 2.072383 3.042156 2.415647 1.076821 0.000000 6 C 2.506184 2.766435 3.486480 1.508314 2.196245 7 H 2.634058 2.446026 3.705038 2.137860 3.073180 8 H 3.170897 3.466856 4.079361 2.130723 2.558148 9 C 3.612349 3.937263 4.481440 2.536829 2.821411 10 H 3.988806 4.548594 4.695287 2.764516 2.616072 11 H 4.501220 4.676404 5.441351 3.455777 3.794200 12 C 3.760564 3.955552 4.527882 3.066602 3.438224 13 C 4.390238 4.744776 4.922887 3.760806 3.845718 14 H 4.922418 5.164732 5.364090 4.527770 4.679952 15 H 4.745130 5.295787 5.165580 3.956083 3.743376 16 H 3.844507 3.741822 4.679064 3.437448 4.063039 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086956 1.751136 0.000000 9 C 1.550845 2.169884 2.156406 0.000000 10 H 2.169895 3.060366 2.495683 1.084949 0.000000 11 H 2.156383 2.495658 2.427728 1.086962 1.751136 12 C 2.536987 2.764645 3.455900 1.508323 2.137877 13 C 3.612618 3.989037 4.501423 2.506181 2.634056 14 H 4.481546 4.695385 5.441438 3.486487 3.705036 15 H 3.937642 4.548905 4.676694 2.766421 2.446015 16 H 2.821126 2.615767 3.794032 2.196267 3.073194 11 12 13 14 15 11 H 0.000000 12 C 2.130629 0.000000 13 C 3.170700 1.315650 0.000000 14 H 4.079335 2.091103 1.073287 0.000000 15 H 3.466532 2.092424 1.074588 1.824472 0.000000 16 H 2.558477 1.076819 2.072384 2.415652 3.042154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186618 -0.986079 -0.191265 2 1 0 2.331914 -0.917207 -1.253759 3 1 0 2.665116 -1.810694 0.301671 4 6 0 1.459970 -0.109970 0.468540 5 1 0 1.333805 -0.214677 1.532806 6 6 0 0.760809 1.074588 -0.150335 7 1 0 0.918886 1.079162 -1.223688 8 1 0 1.188639 1.991693 0.246345 9 6 0 -0.760637 1.074541 0.150203 10 1 0 -0.918723 1.079277 1.223562 11 1 0 -1.188514 1.991572 -0.246611 12 6 0 -1.459952 -0.110011 -0.468532 13 6 0 -2.186914 -0.985794 0.191366 14 1 0 -2.664971 -1.810802 -0.301348 15 1 0 -2.332594 -0.916480 1.253775 16 1 0 -1.332928 -0.215493 -1.532617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448402 2.1864614 1.7838264 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 218.7362520096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Gauche(sothing else).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000243 -0.000027 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722959. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000004629 0.000013932 0.000006666 2 1 0.000003754 -0.000005349 -0.000000697 3 1 0.000005687 -0.000009213 -0.000004354 4 6 -0.000040067 0.000032322 0.000011583 5 1 0.000013039 -0.000012374 0.000000703 6 6 0.000026049 -0.000047046 -0.000003561 7 1 -0.000007381 0.000001473 -0.000005106 8 1 0.000007099 0.000004375 0.000001885 9 6 -0.000014139 0.000000378 -0.000034289 10 1 -0.000003106 0.000008062 -0.000003983 11 1 -0.000011247 -0.000004674 0.000007408 12 6 0.000020840 0.000039914 0.000051040 13 6 0.000009864 -0.000003801 0.000001953 14 1 -0.000008111 -0.000002889 -0.000007543 15 1 -0.000002581 -0.000003780 -0.000003116 16 1 -0.000004327 -0.000011329 -0.000018591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051040 RMS 0.000016882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027085 RMS 0.000008125 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -1.75D-07 DEPred=-2.63D-07 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.08D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00126 0.00225 0.00336 0.01637 0.01859 Eigenvalues --- 0.02621 0.02947 0.03092 0.03952 0.04322 Eigenvalues --- 0.04388 0.05336 0.05433 0.08959 0.09259 Eigenvalues --- 0.12668 0.14242 0.14629 0.15911 0.15996 Eigenvalues --- 0.16001 0.16036 0.16460 0.19789 0.21918 Eigenvalues --- 0.22729 0.23427 0.26374 0.29036 0.29678 Eigenvalues --- 0.36895 0.37214 0.37230 0.37231 0.37232 Eigenvalues --- 0.37242 0.37254 0.37330 0.37521 0.37539 Eigenvalues --- 0.53937 0.71041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.42996970D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.72466 0.28934 -0.01762 0.01075 -0.00712 Iteration 1 RMS(Cart)= 0.00026424 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00000 2.03069 R2 2.02821 0.00000 0.00001 -0.00001 0.00000 2.02821 R3 2.48621 0.00001 0.00001 0.00000 0.00001 2.48622 R4 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R5 2.85030 0.00000 0.00006 -0.00009 -0.00003 2.85027 R6 2.05024 0.00000 0.00001 -0.00001 0.00000 2.05024 R7 2.05405 0.00000 -0.00001 0.00001 0.00000 2.05405 R8 2.93067 -0.00001 0.00000 -0.00004 -0.00004 2.93063 R9 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05025 R10 2.05406 0.00000 0.00002 -0.00003 0.00000 2.05406 R11 2.85032 -0.00001 0.00002 -0.00004 -0.00002 2.85030 R12 2.48622 0.00001 0.00001 -0.00001 0.00000 2.48622 R13 2.03489 0.00000 -0.00001 0.00002 0.00001 2.03491 R14 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02982 0.00000 -0.00001 0.00001 -0.00001 2.02981 A2 2.12687 0.00000 -0.00001 0.00004 0.00002 2.12690 A3 2.12649 0.00000 0.00003 -0.00005 -0.00002 2.12648 A4 2.08934 -0.00001 0.00001 -0.00006 -0.00005 2.08930 A5 2.18123 0.00000 0.00002 -0.00003 -0.00001 2.18123 A6 2.01261 0.00001 -0.00004 0.00009 0.00005 2.01266 A7 1.91952 0.00000 0.00000 0.00002 0.00003 1.91955 A8 1.90757 -0.00001 -0.00001 -0.00005 -0.00006 1.90750 A9 1.95542 0.00002 0.00003 0.00004 0.00006 1.95549 A10 1.87564 0.00000 -0.00002 -0.00003 -0.00005 1.87559 A11 1.91204 -0.00001 0.00004 -0.00007 -0.00003 1.91201 A12 1.89172 0.00000 -0.00004 0.00009 0.00005 1.89178 A13 1.91205 0.00000 0.00002 -0.00006 -0.00004 1.91201 A14 1.89169 0.00001 0.00012 -0.00008 0.00004 1.89172 A15 1.95560 -0.00003 0.00000 -0.00008 -0.00008 1.95552 A16 1.87562 -0.00001 -0.00004 -0.00001 -0.00005 1.87557 A17 1.91953 0.00001 -0.00008 0.00012 0.00004 1.91957 A18 1.90742 0.00001 -0.00001 0.00010 0.00009 1.90751 A19 2.18121 0.00000 -0.00001 0.00003 0.00002 2.18123 A20 2.01263 0.00001 -0.00003 0.00007 0.00004 2.01268 A21 2.08934 -0.00001 0.00004 -0.00010 -0.00006 2.08928 A22 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12649 A23 2.12688 0.00000 0.00001 0.00000 0.00001 2.12689 A24 2.02981 0.00000 -0.00002 0.00001 0.00000 2.02981 D1 3.13693 -0.00001 -0.00013 -0.00030 -0.00044 3.13649 D2 -0.00582 0.00000 0.00027 -0.00021 0.00006 -0.00577 D3 -0.00191 0.00000 0.00003 -0.00014 -0.00011 -0.00202 D4 3.13853 0.00002 0.00043 -0.00005 0.00038 3.13891 D5 0.03197 -0.00001 -0.00029 0.00052 0.00024 0.03221 D6 -2.02321 0.00000 -0.00026 0.00058 0.00032 -2.02289 D7 2.16294 -0.00001 -0.00021 0.00047 0.00026 2.16320 D8 -3.11074 0.00000 0.00010 0.00061 0.00071 -3.11003 D9 1.11727 0.00001 0.00013 0.00067 0.00080 1.11806 D10 -0.97976 0.00001 0.00017 0.00056 0.00073 -0.97903 D11 1.01546 0.00000 0.00009 0.00006 0.00015 1.01561 D12 3.05713 -0.00001 0.00011 -0.00003 0.00008 3.05722 D13 -1.11991 0.00000 0.00018 -0.00001 0.00017 -1.11974 D14 -3.13249 0.00000 0.00014 0.00006 0.00020 -3.13229 D15 -1.09082 0.00000 0.00016 -0.00003 0.00014 -1.09068 D16 1.01533 0.00001 0.00023 -0.00001 0.00022 1.01555 D17 -1.09078 0.00000 0.00011 0.00003 0.00015 -1.09063 D18 0.95089 0.00000 0.00014 -0.00005 0.00009 0.95098 D19 3.05704 0.00000 0.00020 -0.00003 0.00017 3.05721 D20 2.16330 0.00000 0.00017 -0.00002 0.00015 2.16345 D21 -0.97853 -0.00001 -0.00010 -0.00043 -0.00053 -0.97906 D22 0.03219 0.00001 0.00021 0.00001 0.00022 0.03242 D23 -3.10963 0.00000 -0.00007 -0.00039 -0.00046 -3.11009 D24 -2.02289 0.00001 0.00031 -0.00011 0.00021 -2.02268 D25 1.11847 -0.00001 0.00004 -0.00051 -0.00048 1.11800 D26 3.13926 -0.00002 -0.00028 -0.00029 -0.00057 3.13869 D27 -0.00554 0.00000 -0.00023 0.00001 -0.00022 -0.00575 D28 -0.00209 0.00000 0.00000 0.00014 0.00014 -0.00195 D29 3.13630 0.00001 0.00006 0.00044 0.00050 3.13679 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-3.665176D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3156 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,16) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2999 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8609 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.839 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7106 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9753 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3141 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9805 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2955 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0375 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4662 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5518 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3877 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5522 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3856 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0476 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4652 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9807 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2872 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9741 -DE/DX = 0.0 ! ! A20 A(9,12,16) 115.3154 -DE/DX = 0.0 ! ! A21 A(13,12,16) 119.7105 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.839 -DE/DX = 0.0 ! ! A23 A(12,13,15) 121.8611 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.2996 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7327 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3337 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1092 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8244 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8318 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.9216 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9274 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.232 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0146 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1364 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1816 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1608 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1659 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4783 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.4991 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1742 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.4971 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4821 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1554 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 123.9478 -DE/DX = 0.0 ! ! D21 D(6,9,12,16) -56.0655 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 1.8445 -DE/DX = 0.0 ! ! D23 D(10,9,12,16) -178.1688 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -115.9029 -DE/DX = 0.0 ! ! D25 D(11,9,12,16) 64.0838 -DE/DX = 0.0 ! ! D26 D(9,12,13,14) 179.8664 -DE/DX = 0.0 ! ! D27 D(9,12,13,15) -0.3172 -DE/DX = 0.0 ! ! D28 D(16,12,13,14) -0.1197 -DE/DX = 0.0 ! ! D29 D(16,12,13,15) 179.6966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 6.175041 -3.486787 3.221459 2 1 0 6.591336 -2.849391 2.463058 3 1 0 6.796274 -3.678036 4.075525 4 6 0 4.971728 -4.006522 3.108154 5 1 0 4.590339 -4.644375 3.887403 6 6 0 4.039346 -3.782641 1.943871 7 1 0 4.519647 -3.156429 1.199382 8 1 0 3.152909 -3.257057 2.289509 9 6 0 3.593524 -5.116628 1.290540 10 1 0 3.105000 -5.739046 2.032870 11 1 0 2.860942 -4.892696 0.519395 12 6 0 4.752359 -5.861035 0.675725 13 6 0 5.095405 -7.096945 0.968609 14 1 0 5.930360 -7.579547 0.497556 15 1 0 4.557084 -7.678135 1.694673 16 1 0 5.319394 -5.308483 -0.054136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073283 1.824474 0.000000 4 C 1.315646 2.092422 2.091096 0.000000 5 H 2.072383 3.042156 2.415647 1.076821 0.000000 6 C 2.506184 2.766435 3.486480 1.508314 2.196245 7 H 2.634058 2.446026 3.705038 2.137860 3.073180 8 H 3.170897 3.466856 4.079361 2.130723 2.558148 9 C 3.612349 3.937263 4.481440 2.536829 2.821411 10 H 3.988806 4.548594 4.695287 2.764516 2.616072 11 H 4.501220 4.676404 5.441351 3.455777 3.794200 12 C 3.760564 3.955552 4.527882 3.066602 3.438224 13 C 4.390238 4.744776 4.922887 3.760806 3.845718 14 H 4.922418 5.164732 5.364090 4.527770 4.679952 15 H 4.745130 5.295787 5.165580 3.956083 3.743376 16 H 3.844507 3.741822 4.679064 3.437448 4.063039 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 H 1.086956 1.751136 0.000000 9 C 1.550845 2.169884 2.156406 0.000000 10 H 2.169895 3.060366 2.495683 1.084949 0.000000 11 H 2.156383 2.495658 2.427728 1.086962 1.751136 12 C 2.536987 2.764645 3.455900 1.508323 2.137877 13 C 3.612618 3.989037 4.501423 2.506181 2.634056 14 H 4.481546 4.695385 5.441438 3.486487 3.705036 15 H 3.937642 4.548905 4.676694 2.766421 2.446015 16 H 2.821126 2.615767 3.794032 2.196267 3.073194 11 12 13 14 15 11 H 0.000000 12 C 2.130629 0.000000 13 C 3.170700 1.315650 0.000000 14 H 4.079335 2.091103 1.073287 0.000000 15 H 3.466532 2.092424 1.074588 1.824472 0.000000 16 H 2.558477 1.076819 2.072384 2.415652 3.042154 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186618 -0.986079 -0.191265 2 1 0 2.331914 -0.917207 -1.253759 3 1 0 2.665116 -1.810694 0.301671 4 6 0 1.459970 -0.109970 0.468540 5 1 0 1.333805 -0.214677 1.532806 6 6 0 0.760809 1.074588 -0.150335 7 1 0 0.918886 1.079162 -1.223688 8 1 0 1.188639 1.991693 0.246345 9 6 0 -0.760637 1.074541 0.150203 10 1 0 -0.918723 1.079277 1.223562 11 1 0 -1.188514 1.991572 -0.246611 12 6 0 -1.459952 -0.110011 -0.468532 13 6 0 -2.186914 -0.985794 0.191366 14 1 0 -2.664971 -1.810802 -0.301348 15 1 0 -2.332594 -0.916480 1.253775 16 1 0 -1.332928 -0.215493 -1.532617 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448402 2.1864614 1.7838264 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52384 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35709 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38904 0.44018 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94759 0.94782 1.01701 1.02381 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37258 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48705 1.62136 1.62820 1.65841 Alpha virt. eigenvalues -- 1.72968 1.76957 1.97847 2.18686 2.25556 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187652 0.399981 0.396373 0.549011 -0.040197 -0.078347 2 H 0.399981 0.472004 -0.021817 -0.055072 0.002328 -0.001965 3 H 0.396373 -0.021817 0.467182 -0.051145 -0.002165 0.002631 4 C 0.549011 -0.055072 -0.051145 5.266754 0.398149 0.267075 5 H -0.040197 0.002328 -0.002165 0.398149 0.461019 -0.041268 6 C -0.078347 -0.001965 0.002631 0.267075 -0.041268 5.458608 7 H 0.001956 0.002359 0.000056 -0.050535 0.002268 0.391222 8 H 0.000533 0.000080 -0.000064 -0.048806 -0.000154 0.387708 9 C 0.000848 0.000001 -0.000071 -0.090318 -0.000403 0.248426 10 H 0.000081 0.000004 0.000001 -0.001257 0.001945 -0.041191 11 H -0.000049 0.000000 0.000001 0.003924 -0.000024 -0.045031 12 C 0.000696 0.000027 0.000006 0.001763 0.000186 -0.090258 13 C -0.000064 0.000000 0.000004 0.000695 0.000059 0.000847 14 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 7 8 9 10 11 12 1 C 0.001956 0.000533 0.000848 0.000081 -0.000049 0.000696 2 H 0.002359 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050535 -0.048806 -0.090318 -0.001257 0.003924 0.001763 5 H 0.002268 -0.000154 -0.000403 0.001945 -0.000024 0.000186 6 C 0.391222 0.387708 0.248426 -0.041191 -0.045031 -0.090258 7 H 0.501003 -0.023216 -0.041196 0.002907 -0.001295 -0.001256 8 H -0.023216 0.503788 -0.045028 -0.001294 -0.001408 0.003921 9 C -0.041196 -0.045028 5.458648 0.391220 0.387689 0.267082 10 H 0.002907 -0.001294 0.391220 0.501007 -0.023219 -0.050530 11 H -0.001295 -0.001408 0.387689 -0.023219 0.503841 -0.048829 12 C -0.001256 0.003921 0.267082 -0.050530 -0.048829 5.266712 13 C 0.000080 -0.000049 -0.078352 0.001954 0.000533 0.549015 14 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051144 15 H 0.000004 0.000000 -0.001965 0.002359 0.000080 -0.055072 16 H 0.001946 -0.000024 -0.041268 0.002268 -0.000153 0.398150 13 14 15 16 1 C -0.000064 0.000004 0.000000 0.000060 2 H 0.000000 0.000000 0.000000 0.000028 3 H 0.000004 0.000000 0.000000 0.000001 4 C 0.000695 0.000006 0.000027 0.000186 5 H 0.000059 0.000001 0.000028 0.000019 6 C 0.000847 -0.000071 0.000001 -0.000404 7 H 0.000080 0.000001 0.000004 0.001946 8 H -0.000049 0.000001 0.000000 -0.000024 9 C -0.078352 0.002631 -0.001965 -0.041268 10 H 0.001954 0.000056 0.002359 0.002268 11 H 0.000533 -0.000064 0.000080 -0.000153 12 C 0.549015 -0.051144 -0.055072 0.398150 13 C 5.187654 0.396372 0.399982 -0.040197 14 H 0.396372 0.467184 -0.021817 -0.002165 15 H 0.399982 -0.021817 0.472001 0.002328 16 H -0.040197 -0.002165 0.002328 0.461017 Mulliken charges: 1 1 C -0.418538 2 H 0.202043 3 H 0.209008 4 C -0.190456 5 H 0.218211 6 C -0.457984 7 H 0.213696 8 H 0.224014 9 C -0.457944 10 H 0.213691 11 H 0.224004 12 C -0.190467 13 C -0.418534 14 H 0.209005 15 H 0.202045 16 H 0.218207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007487 4 C 0.027754 6 C -0.020273 9 C -0.020250 12 C 0.027740 13 C -0.007484 Electronic spatial extent (au): = 735.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= 0.3804 Z= 0.0002 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7345 YY= -38.3910 ZZ= -36.3680 XY= 0.0006 XZ= -0.6200 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9034 YY= 0.4402 ZZ= 2.4632 XY= 0.0006 XZ= -0.6200 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= 1.2383 ZZZ= 0.0012 XYY= 0.0009 XXY= -8.2179 XXZ= 0.0076 XZZ= 0.0029 YZZ= -0.8669 YYZ= -0.0013 XYZ= -0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2076 YYYY= -250.2896 ZZZZ= -92.9468 XXXY= -0.0046 XXXZ= -8.4589 YYYX= 0.0068 YYYZ= 0.0019 ZZZX= -3.2520 ZZZY= 0.0045 XXYY= -136.6716 XXZZ= -121.0321 YYZZ= -59.6691 XXYZ= -0.0011 YYXZ= 3.8733 ZZXY= -0.0006 N-N= 2.187362520096D+02 E-N=-9.757235034548D+02 KE= 2.312792656692D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|JAB213|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||gauche ( something else)||0,1|C,6.1750413843,-3.4867872278,3.2214593042|H,6.591 3359228,-2.8493913852,2.4630575401|H,6.7962743581,-3.6780361519,4.0755 25351|C,4.9717280043,-4.0065220401,3.1081535302|H,4.5903389494,-4.6443 752078,3.8874029238|C,4.0393457605,-3.7826411271,1.9438714619|H,4.5196 474661,-3.1564291618,1.1993819911|H,3.1529092921,-3.2570566198,2.28950 90833|C,3.5935237762,-5.1166281188,1.2905398463|H,3.1049995355,-5.7390 464504,2.0328696422|H,2.8609415547,-4.8926956388,0.5193953322|C,4.7523 59172,-5.861035014,0.6757250989|C,5.0954052902,-7.0969450636,0.9686094 759|H,5.9303595469,-7.5795467142,0.4975556718|H,4.5570837536,-7.678134 6344,1.6946732183|H,5.3193937931,-5.3084830546,-0.0541360013||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=1.975e-009|RMSF=1.688e- 005|Dipole=-0.1320734,0.0613956,-0.0344692|Quadrupole=0.5652817,-0.539 549,-0.0257327,0.0821347,-0.7598469,-1.8392656|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:52:00 2015.