Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7196. 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 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.13045 0.65398 -0.06307 H -2.77352 1.34938 -0.88322 H -4.20031 0.72283 -0.09279 C -2.61736 1.25787 1.2574 H -2.97246 2.26593 1.3085 H -2.97567 0.71016 2.10388 C -1.07736 1.25541 1.25881 H -0.54268 1.76094 0.48198 C -0.39707 0.57358 2.21216 H -0.92598 0.01226 2.95384 H 0.67262 0.59663 2.22325 C -2.61678 -0.71341 -0.3041 H -1.56243 -0.87121 -0.39555 C -3.46561 -1.76777 -0.37018 H -4.52093 -1.61622 -0.27941 H -3.07917 -2.75519 -0.51362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.133 estimate D2E/DX2 ! ! R2 R(1,3) 1.0725 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.4804 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.7615 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.9651 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.8612 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3262 estimate D2E/DX2 ! ! A5 A(3,1,12) 113.6352 estimate D2E/DX2 ! ! A6 A(4,1,12) 112.7181 estimate D2E/DX2 ! ! A7 A(1,4,5) 107.4464 estimate D2E/DX2 ! ! A8 A(1,4,6) 111.471 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.8407 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.2269 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.8865 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(1,12,13) 119.4735 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.6113 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 55.3416 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 175.2803 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -63.4558 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -57.065 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8737 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -175.8624 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 175.5318 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -64.5295 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 56.7344 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 56.7506 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -125.1971 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 173.7382 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -8.2095 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -61.1723 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 116.88 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 57.695 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -119.84 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -59.84 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 122.625 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -179.84 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 2.625 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 1.6071 estimate D2E/DX2 ! ! D23 D(4,7,9,11) -178.3929 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -175.9291 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 4.0709 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 1.9557 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -178.0443 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130447 0.653976 -0.063068 2 1 0 -2.773518 1.349376 -0.883220 3 1 0 -4.200310 0.722835 -0.092791 4 6 0 -2.617357 1.257871 1.257405 5 1 0 -2.972463 2.265933 1.308500 6 1 0 -2.975672 0.710162 2.103883 7 6 0 -1.077360 1.255414 1.258813 8 1 0 -0.542678 1.760936 0.481984 9 6 0 -0.397075 0.573579 2.212165 10 1 0 -0.925978 0.012262 2.953842 11 1 0 0.672620 0.596630 2.223246 12 6 0 -2.616776 -0.713411 -0.304105 13 1 0 -1.562434 -0.871209 -0.395548 14 6 0 -3.465610 -1.767774 -0.370182 15 1 0 -4.520927 -1.616222 -0.279410 16 1 0 -3.079166 -2.755188 -0.513617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.132973 0.000000 3 H 1.072489 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.122396 2.383966 2.419169 1.070000 0.000000 6 H 2.173198 3.061413 2.515010 1.070000 1.747303 7 C 2.514809 2.733878 3.444313 1.540000 2.148263 8 H 2.866878 2.647605 3.845295 2.271265 2.615723 9 C 3.557313 3.978788 4.449685 2.511867 3.211433 10 H 3.791204 4.463668 4.528592 2.700038 3.460388 11 H 4.437774 4.700279 5.396795 3.491996 4.112172 12 C 1.480440 2.148263 2.148263 2.514809 3.406391 13 H 2.212554 2.575956 3.096938 2.894495 3.838440 14 C 2.464046 3.234010 2.611486 3.538799 4.396812 15 H 2.670961 3.494681 2.368292 3.774359 4.471054 16 H 3.439189 4.132490 3.678410 4.410718 5.342579 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.107111 1.070000 0.000000 9 C 2.584482 1.355200 2.103460 0.000000 10 H 2.326100 2.107479 3.052026 1.070000 0.000000 11 H 3.652009 2.103938 2.421683 1.070000 1.852234 12 C 2.820243 2.947675 3.322982 3.593749 3.741607 13 H 3.277977 2.737651 2.956037 3.200881 3.521933 14 C 3.535704 4.182945 4.660634 4.643959 4.546141 15 H 3.671507 4.740314 5.273650 5.292384 5.101915 16 H 4.344039 4.820131 5.274502 5.069930 4.931357 11 12 13 14 15 11 H 0.000000 12 C 4.350153 0.000000 13 H 3.742739 1.070000 0.000000 14 C 5.425976 1.355200 2.103938 0.000000 15 H 6.175186 2.107479 3.053066 1.070000 0.000000 16 H 5.727216 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730935 0.980643 -0.209774 2 1 0 -0.581854 1.476911 -1.217307 3 1 0 -1.383662 1.641457 0.326421 4 6 0 0.652548 0.971209 0.466604 5 1 0 1.006131 1.980876 0.487868 6 1 0 0.597599 0.591437 1.465430 7 6 0 1.621817 0.105158 -0.359274 8 1 0 1.803448 0.340554 -1.387136 9 6 0 2.207108 -0.983288 0.196860 10 1 0 1.979261 -1.261593 1.204597 11 1 0 2.899447 -1.566370 -0.373738 12 6 0 -1.285544 -0.379282 -0.396089 13 1 0 -0.758145 -1.084161 -1.004280 14 6 0 -2.430830 -0.748820 0.227071 15 1 0 -2.962616 -0.048360 0.836547 16 1 0 -2.804590 -1.744467 0.109208 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5102394 2.0550061 1.7444400 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 218.4269703507 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= 9.95D-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=4723069. 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) = -231.682320213 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17859 -11.17089 -11.16809 -11.16678 -11.16155 Alpha occ. eigenvalues -- -11.15680 -1.09944 -1.04015 -0.97017 -0.85958 Alpha occ. eigenvalues -- -0.77325 -0.74734 -0.65510 -0.62998 -0.59883 Alpha occ. eigenvalues -- -0.59157 -0.55042 -0.52062 -0.50838 -0.47979 Alpha occ. eigenvalues -- -0.46712 -0.35684 -0.34452 Alpha virt. eigenvalues -- 0.18026 0.18404 0.28737 0.29543 0.30671 Alpha virt. eigenvalues -- 0.31202 0.32858 0.36293 0.36760 0.37320 Alpha virt. eigenvalues -- 0.38511 0.39304 0.44212 0.49137 0.52596 Alpha virt. eigenvalues -- 0.57905 0.58783 0.86855 0.89922 0.94520 Alpha virt. eigenvalues -- 0.95185 0.97411 1.01645 1.02814 1.03833 Alpha virt. eigenvalues -- 1.08924 1.09684 1.10014 1.10699 1.14011 Alpha virt. eigenvalues -- 1.16928 1.19519 1.29187 1.31062 1.34419 Alpha virt. eigenvalues -- 1.35543 1.39063 1.40086 1.40343 1.43826 Alpha virt. eigenvalues -- 1.44001 1.51975 1.61178 1.63922 1.65799 Alpha virt. eigenvalues -- 1.76341 1.77343 1.99664 2.11471 2.29856 Alpha virt. eigenvalues -- 2.49585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.491772 0.383321 0.397109 0.234001 -0.049249 -0.039686 2 H 0.383321 0.545083 -0.026040 -0.053737 -0.001498 0.003308 3 H 0.397109 -0.026040 0.480567 -0.038780 -0.001440 -0.001552 4 C 0.234001 -0.053737 -0.038780 5.448747 0.385755 0.390145 5 H -0.049249 -0.001498 -0.001440 0.385755 0.502231 -0.021553 6 H -0.039686 0.003308 -0.001552 0.390145 -0.021553 0.482318 7 C -0.096953 -0.001873 0.003820 0.284748 -0.045882 -0.046332 8 H 0.000541 0.001650 -0.000035 -0.032251 -0.000329 0.001722 9 C 0.000891 0.000143 -0.000064 -0.083581 0.001142 0.001298 10 H 0.000062 0.000003 -0.000001 -0.001791 0.000061 0.002157 11 H -0.000085 0.000001 0.000001 0.002663 -0.000058 0.000090 12 C 0.261120 -0.049926 -0.042906 -0.094219 0.004690 0.000472 13 H -0.034690 -0.000582 0.001740 -0.001308 0.000022 0.000144 14 C -0.093640 0.001332 0.000191 0.001255 -0.000050 0.001023 15 H -0.001146 0.000057 0.002148 0.000008 -0.000001 0.000044 16 H 0.002917 -0.000070 0.000097 -0.000074 0.000001 -0.000008 7 8 9 10 11 12 1 C -0.096953 0.000541 0.000891 0.000062 -0.000085 0.261120 2 H -0.001873 0.001650 0.000143 0.000003 0.000001 -0.049926 3 H 0.003820 -0.000035 -0.000064 -0.000001 0.000001 -0.042906 4 C 0.284748 -0.032251 -0.083581 -0.001791 0.002663 -0.094219 5 H -0.045882 -0.000329 0.001142 0.000061 -0.000058 0.004690 6 H -0.046332 0.001722 0.001298 0.002157 0.000090 0.000472 7 C 5.305430 0.396847 0.532407 -0.052594 -0.052247 -0.005115 8 H 0.396847 0.447635 -0.039184 0.001971 -0.001256 0.000122 9 C 0.532407 -0.039184 5.211841 0.399022 0.393598 0.000152 10 H -0.052594 0.001971 0.399022 0.457866 -0.018797 0.000087 11 H -0.052247 -0.001256 0.393598 -0.018797 0.466402 0.000013 12 C -0.005115 0.000122 0.000152 0.000087 0.000013 5.306108 13 H 0.004272 0.000037 0.001317 0.000008 0.000040 0.396838 14 C 0.000091 -0.000001 0.000057 0.000007 0.000001 0.537803 15 H -0.000003 0.000000 -0.000001 0.000000 0.000000 -0.054889 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051797 13 14 15 16 1 C -0.034690 -0.093640 -0.001146 0.002917 2 H -0.000582 0.001332 0.000057 -0.000070 3 H 0.001740 0.000191 0.002148 0.000097 4 C -0.001308 0.001255 0.000008 -0.000074 5 H 0.000022 -0.000050 -0.000001 0.000001 6 H 0.000144 0.001023 0.000044 -0.000008 7 C 0.004272 0.000091 -0.000003 0.000000 8 H 0.000037 -0.000001 0.000000 0.000000 9 C 0.001317 0.000057 -0.000001 0.000000 10 H 0.000008 0.000007 0.000000 0.000000 11 H 0.000040 0.000001 0.000000 0.000000 12 C 0.396838 0.537803 -0.054889 -0.051797 13 H 0.427243 -0.034611 0.001863 -0.001230 14 C -0.034611 5.212258 0.400574 0.394418 15 H 0.001863 0.400574 0.465470 -0.019083 16 H -0.001230 0.394418 -0.019083 0.466546 Mulliken charges: 1 1 C -0.456285 2 H 0.198826 3 H 0.225147 4 C -0.441580 5 H 0.226157 6 H 0.226409 7 C -0.226616 8 H 0.222531 9 C -0.419039 10 H 0.211939 11 H 0.209634 12 C -0.208553 13 H 0.238897 14 C -0.420708 15 H 0.204959 16 H 0.208282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032313 4 C 0.010986 7 C -0.004085 9 C 0.002534 12 C 0.030345 14 C -0.007467 Electronic spatial extent (au): = 746.4687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1497 Y= 0.2977 Z= -0.0575 Tot= 0.3381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9901 YY= -37.7116 ZZ= -38.4163 XY= -0.9541 XZ= -2.2133 YZ= 0.3202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9508 YY= 1.3277 ZZ= 0.6231 XY= -0.9541 XZ= -2.2133 YZ= 0.3202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5405 YYY= 0.1989 ZZZ= 0.0613 XYY= -0.6103 XXY= -5.2070 XXZ= 2.2017 XZZ= 3.9801 YZZ= 0.2782 YYZ= -0.3052 XYZ= -1.8259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.6912 YYYY= -222.2610 ZZZZ= -94.7385 XXXY= -11.4888 XXXZ= -28.5435 YYYX= 3.3946 YYYZ= 2.6349 ZZZX= -3.2434 ZZZY= -1.5439 XXYY= -142.8984 XXZZ= -135.4851 YYZZ= -53.8477 XXYZ= 2.4272 YYXZ= -0.0199 ZZXY= -3.5236 N-N= 2.184269703507D+02 E-N=-9.749646487506D+02 KE= 2.311376318411D+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 0.017356066 0.038396152 -0.023360984 2 1 -0.006694248 -0.017056695 0.016755889 3 1 -0.008479404 -0.007420268 0.000219282 4 6 0.027099890 0.000766205 -0.015567840 5 1 -0.003579902 0.010892877 0.004363573 6 1 -0.003400032 -0.005158588 0.005907384 7 6 0.004651177 -0.031087323 0.048479010 8 1 -0.002331949 0.005747063 -0.002387645 9 6 -0.020061012 0.029487232 -0.040073865 10 1 0.002847309 -0.000247244 0.004235344 11 1 0.002397036 -0.004819889 0.003049291 12 6 -0.043556525 -0.049323708 -0.002494655 13 1 0.001608369 0.002496122 0.000561106 14 6 0.039028788 0.035195518 0.001001686 15 1 -0.002614420 -0.004020971 0.000220445 16 1 -0.004271145 -0.003846482 -0.000908020 ------------------------------------------------------------------- Cartesian Forces: Max 0.049323708 RMS 0.019232997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042790525 RMS 0.009559609 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 0.01025 0.01217 0.01692 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04019 Eigenvalues --- 0.04321 0.05440 0.05573 0.08667 0.09414 Eigenvalues --- 0.12383 0.12949 0.15990 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21877 0.21980 Eigenvalues --- 0.22001 0.22002 0.28519 0.28519 0.30284 Eigenvalues --- 0.34519 0.36917 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=-1.78292544D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07112127 RMS(Int)= 0.00176839 Iteration 2 RMS(Cart)= 0.00230815 RMS(Int)= 0.00026075 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00026074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14101 -0.02471 0.00000 -0.07705 -0.07705 2.06396 R2 2.02671 0.00798 0.00000 0.02061 0.02061 2.04732 R3 2.91018 0.01159 0.00000 0.03826 0.03826 2.94843 R4 2.79763 0.01487 0.00000 0.04097 0.04097 2.83859 R5 2.02201 0.01166 0.00000 0.02988 0.02988 2.05189 R6 2.02201 0.00845 0.00000 0.02167 0.02167 2.04367 R7 2.91018 -0.01248 0.00000 -0.04120 -0.04120 2.86898 R8 2.02201 0.00328 0.00000 0.00842 0.00842 2.03042 R9 2.56096 -0.04279 0.00000 -0.07681 -0.07681 2.48415 R10 2.02201 0.00166 0.00000 0.00425 0.00425 2.02626 R11 2.02201 0.00232 0.00000 0.00596 0.00596 2.02796 R12 2.02201 0.00117 0.00000 0.00300 0.00300 2.02500 R13 2.56096 -0.04141 0.00000 -0.07433 -0.07433 2.48663 R14 2.02201 0.00203 0.00000 0.00520 0.00520 2.02720 R15 2.02201 0.00213 0.00000 0.00546 0.00546 2.02746 A1 1.82843 0.00230 0.00000 0.02413 0.02386 1.85229 A2 1.84944 0.00034 0.00000 0.02563 0.02513 1.87457 A3 1.91744 -0.00061 0.00000 0.00874 0.00822 1.92566 A4 1.90810 0.00154 0.00000 0.00523 0.00470 1.91281 A5 1.98331 -0.00776 0.00000 -0.07174 -0.07176 1.91155 A6 1.96730 0.00454 0.00000 0.01537 0.01492 1.98223 A7 1.87529 0.00009 0.00000 0.01686 0.01666 1.89196 A8 1.94554 -0.00560 0.00000 -0.02990 -0.02976 1.91578 A9 1.91063 0.01244 0.00000 0.05822 0.05800 1.96864 A10 1.91063 0.00079 0.00000 -0.01623 -0.01641 1.89422 A11 1.91063 -0.00510 0.00000 -0.01980 -0.02088 1.88975 A12 1.91063 -0.00263 0.00000 -0.00890 -0.00863 1.90201 A13 2.09241 -0.01216 0.00000 -0.05758 -0.05771 2.03470 A14 2.09836 0.01485 0.00000 0.06266 0.06254 2.16089 A15 2.09162 -0.00266 0.00000 -0.00399 -0.00411 2.08750 A16 2.09836 0.00218 0.00000 0.01227 0.01227 2.11063 A17 2.09241 0.00429 0.00000 0.02413 0.02413 2.11654 A18 2.09241 -0.00647 0.00000 -0.03640 -0.03640 2.05601 A19 2.08521 -0.00991 0.00000 -0.04552 -0.04555 2.03966 A20 2.10506 0.01426 0.00000 0.06000 0.05998 2.16505 A21 2.09241 -0.00433 0.00000 -0.01414 -0.01416 2.07826 A22 2.09836 0.00221 0.00000 0.01243 0.01243 2.11078 A23 2.09241 0.00432 0.00000 0.02429 0.02428 2.11670 A24 2.09241 -0.00653 0.00000 -0.03671 -0.03672 2.05570 D1 0.96589 0.00226 0.00000 0.05420 0.05449 1.02039 D2 3.05922 -0.00001 0.00000 0.02739 0.02745 3.08667 D3 -1.10751 0.00142 0.00000 0.03597 0.03549 -1.07202 D4 -0.99597 -0.00125 0.00000 0.01126 0.01144 -0.98454 D5 1.09735 -0.00352 0.00000 -0.01555 -0.01561 1.08175 D6 -3.06938 -0.00209 0.00000 -0.00697 -0.00757 -3.07695 D7 3.06361 0.00434 0.00000 0.09044 0.09098 -3.12860 D8 -1.12625 0.00207 0.00000 0.06363 0.06394 -1.06231 D9 0.99020 0.00350 0.00000 0.07222 0.07198 1.06218 D10 0.99048 0.00163 0.00000 0.01645 0.01654 1.00702 D11 -2.18510 0.00207 0.00000 0.02774 0.02774 -2.15736 D12 3.03230 -0.00077 0.00000 0.00767 0.00749 3.03979 D13 -0.14328 -0.00032 0.00000 0.01897 0.01869 -0.12459 D14 -1.06766 -0.00125 0.00000 -0.03121 -0.03099 -1.09864 D15 2.03994 -0.00081 0.00000 -0.01992 -0.01978 2.02016 D16 1.00697 0.00224 0.00000 0.03452 0.03410 1.04107 D17 -2.09160 0.00127 0.00000 0.00538 0.00534 -2.08627 D18 -1.04440 -0.00215 0.00000 -0.00829 -0.00820 -1.05261 D19 2.14021 -0.00313 0.00000 -0.03742 -0.03697 2.10324 D20 -3.13880 0.00161 0.00000 0.02917 0.02894 -3.10986 D21 0.04581 0.00064 0.00000 0.00003 0.00018 0.04599 D22 0.02805 -0.00159 0.00000 -0.03001 -0.02974 -0.00169 D23 -3.11354 -0.00150 0.00000 -0.02792 -0.02765 -3.14120 D24 -3.07054 -0.00233 0.00000 -0.05781 -0.05808 -3.12862 D25 0.07105 -0.00224 0.00000 -0.05572 -0.05599 0.01506 D26 0.03413 -0.00062 0.00000 -0.01536 -0.01543 0.01871 D27 -3.10746 -0.00082 0.00000 -0.01992 -0.01999 -3.12745 D28 3.14159 -0.00028 0.00000 -0.00462 -0.00456 3.13704 D29 0.00000 -0.00048 0.00000 -0.00918 -0.00912 -0.00912 Item Value Threshold Converged? Maximum Force 0.042791 0.000450 NO RMS Force 0.009560 0.000300 NO Maximum Displacement 0.171069 0.001800 NO RMS Displacement 0.070471 0.001200 NO Predicted change in Energy=-9.736688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105323 0.654419 -0.094168 2 1 0 -2.744395 1.298324 -0.899164 3 1 0 -4.186542 0.718142 -0.119636 4 6 0 -2.577733 1.246745 1.249395 5 1 0 -2.942779 2.265174 1.341789 6 1 0 -2.959823 0.668052 2.079267 7 6 0 -1.061662 1.275796 1.324310 8 1 0 -0.553880 1.847399 0.569408 9 6 0 -0.362003 0.637955 2.236282 10 1 0 -0.846321 0.051729 2.992253 11 1 0 0.709917 0.687156 2.251245 12 6 0 -2.680449 -0.766569 -0.332156 13 1 0 -1.628633 -0.948006 -0.427326 14 6 0 -3.513624 -1.782572 -0.403316 15 1 0 -4.571969 -1.635668 -0.307826 16 1 0 -3.159933 -2.782904 -0.562458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092200 0.000000 3 H 1.083395 1.738983 0.000000 4 C 1.560244 2.155630 2.177598 0.000000 5 H 2.164006 2.448678 2.464958 1.085814 0.000000 6 H 2.178342 3.052000 2.518437 1.081465 1.759250 7 C 2.564125 2.788536 3.487239 1.518199 2.125506 8 H 2.893682 2.693797 3.866037 2.217916 2.545182 9 C 3.599593 3.992856 4.492647 2.500807 3.179366 10 H 3.871991 4.505531 4.613571 2.731923 3.466772 11 H 4.478625 4.714963 5.440344 3.482167 4.081598 12 C 1.502119 2.142281 2.125522 2.562281 3.473092 13 H 2.204399 2.552167 3.068163 2.920465 3.896315 14 C 2.490223 3.213954 2.605162 3.575487 4.444716 15 H 2.727856 3.506852 2.392570 3.835390 4.537847 16 H 3.469506 4.116123 3.675234 4.456438 5.399667 6 7 8 9 10 6 H 0.000000 7 C 2.131274 0.000000 8 H 3.075565 1.074454 0.000000 9 C 2.602735 1.314556 2.068343 0.000000 10 H 2.383335 2.080083 3.029874 1.072249 0.000000 11 H 3.673817 2.084274 2.402483 1.073152 1.837046 12 C 2.819778 3.087978 3.488258 3.734268 3.883984 13 H 3.265994 2.887036 3.156400 3.348795 3.647602 14 C 3.532064 4.283740 4.783615 4.770654 4.691381 15 H 3.688408 4.843836 5.389465 5.419009 5.255310 16 H 4.350616 4.943246 5.432527 5.231026 5.101364 11 12 13 14 15 11 H 0.000000 12 C 4.503539 0.000000 13 H 3.913733 1.071585 0.000000 14 C 5.566377 1.315867 2.061618 0.000000 15 H 6.312105 2.081771 3.024960 1.072750 0.000000 16 H 5.910498 2.085319 2.393740 1.072887 1.837072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729579 0.977903 -0.228564 2 1 0 -0.597937 1.445066 -1.206997 3 1 0 -1.386984 1.632181 0.331332 4 6 0 0.670589 0.930591 0.458205 5 1 0 1.049584 1.945279 0.534120 6 1 0 0.575123 0.523821 1.455698 7 6 0 1.678866 0.102632 -0.318191 8 1 0 1.890886 0.420854 -1.322299 9 6 0 2.275061 -0.965008 0.164254 10 1 0 2.070357 -1.308299 1.159224 11 1 0 2.982529 -1.520344 -0.421193 12 6 0 -1.371878 -0.371850 -0.376817 13 1 0 -0.864195 -1.084356 -0.995597 14 6 0 -2.489248 -0.725736 0.221311 15 1 0 -3.019722 -0.037794 0.850695 16 1 0 -2.902510 -1.707596 0.093824 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7951555 1.9457217 1.6727769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5192797546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006287 -0.000933 0.001831 Ang= -0.76 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=4722913. 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) = -231.691691353 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002472005 0.010569151 -0.002683991 2 1 0.000653683 -0.003637111 0.001121547 3 1 -0.001029037 -0.000010346 0.002557527 4 6 0.005426608 -0.001395995 -0.002797513 5 1 -0.002344122 -0.000372488 0.000125204 6 1 -0.002171804 -0.000543639 0.000351081 7 6 -0.005965596 -0.002935525 -0.002099199 8 1 -0.000727899 0.002087260 -0.001506649 9 6 0.001114378 0.001287179 -0.001331842 10 1 0.001845037 -0.001333145 0.002105305 11 1 0.000102614 -0.001410518 0.001893416 12 6 0.000150342 -0.002563951 0.002488666 13 1 0.002999903 0.001723153 0.000315693 14 6 0.001394981 0.002091413 -0.000428650 15 1 -0.001850476 -0.002772370 -0.000041658 16 1 -0.002070619 -0.000783069 -0.000068937 ------------------------------------------------------------------- Cartesian Forces: Max 0.010569151 RMS 0.002584258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005480186 RMS 0.001939480 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.37D-03 DEPred=-9.74D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0772D-01 Trust test= 9.62D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.01024 0.01249 0.01705 Eigenvalues --- 0.02681 0.02681 0.02681 0.02715 0.03975 Eigenvalues --- 0.04080 0.05298 0.05409 0.09236 0.09663 Eigenvalues --- 0.12711 0.13133 0.14908 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16036 0.20931 0.21978 Eigenvalues --- 0.22003 0.23385 0.27939 0.29084 0.30459 Eigenvalues --- 0.34327 0.36748 0.37026 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37452 Eigenvalues --- 0.53908 0.58579 RFO step: Lambda=-1.67498085D-03 EMin= 2.36781170D-03 Quartic linear search produced a step of 0.03669. Iteration 1 RMS(Cart)= 0.06314998 RMS(Int)= 0.00181089 Iteration 2 RMS(Cart)= 0.00252967 RMS(Int)= 0.00011125 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00011124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06396 -0.00275 -0.00283 -0.01097 -0.01379 2.05017 R2 2.04732 0.00097 0.00076 0.00314 0.00389 2.05121 R3 2.94843 -0.00548 0.00140 -0.01893 -0.01753 2.93091 R4 2.83859 0.00200 0.00150 0.00683 0.00833 2.84692 R5 2.05189 0.00045 0.00110 0.00189 0.00298 2.05488 R6 2.04367 0.00133 0.00079 0.00414 0.00493 2.04860 R7 2.86898 -0.00372 -0.00151 -0.01424 -0.01575 2.85323 R8 2.03042 0.00182 0.00031 0.00522 0.00553 2.03595 R9 2.48415 0.00419 -0.00282 0.00627 0.00345 2.48760 R10 2.02626 0.00138 0.00016 0.00390 0.00406 2.03032 R11 2.02796 0.00006 0.00022 0.00031 0.00052 2.02849 R12 2.02500 0.00262 0.00011 0.00731 0.00742 2.03243 R13 2.48663 0.00276 -0.00273 0.00360 0.00087 2.48750 R14 2.02720 0.00144 0.00019 0.00410 0.00429 2.03149 R15 2.02746 0.00006 0.00020 0.00028 0.00048 2.02794 A1 1.85229 0.00048 0.00088 0.02409 0.02496 1.87725 A2 1.87457 0.00297 0.00092 0.02090 0.02177 1.89634 A3 1.92566 -0.00003 0.00030 -0.00546 -0.00501 1.92065 A4 1.91281 -0.00040 0.00017 -0.01155 -0.01169 1.90111 A5 1.91155 0.00231 -0.00263 0.00473 0.00166 1.91321 A6 1.98223 -0.00499 0.00055 -0.02901 -0.02868 1.95354 A7 1.89196 0.00017 0.00061 -0.00587 -0.00523 1.88673 A8 1.91578 -0.00015 -0.00109 -0.00858 -0.00962 1.90616 A9 1.96864 -0.00377 0.00213 -0.01534 -0.01316 1.95548 A10 1.89422 -0.00092 -0.00060 -0.00750 -0.00835 1.88587 A11 1.88975 0.00215 -0.00077 0.01669 0.01580 1.90555 A12 1.90201 0.00259 -0.00032 0.02083 0.02043 1.92244 A13 2.03470 -0.00350 -0.00212 -0.02040 -0.02265 2.01205 A14 2.16089 0.00341 0.00229 0.01720 0.01936 2.18026 A15 2.08750 0.00009 -0.00015 0.00356 0.00328 2.09078 A16 2.11063 0.00215 0.00045 0.01397 0.01442 2.12504 A17 2.11654 0.00132 0.00089 0.00887 0.00976 2.12630 A18 2.05601 -0.00347 -0.00134 -0.02284 -0.02418 2.03184 A19 2.03966 -0.00279 -0.00167 -0.01781 -0.01949 2.02017 A20 2.16505 0.00101 0.00220 0.00595 0.00814 2.17319 A21 2.07826 0.00178 -0.00052 0.01202 0.01149 2.08974 A22 2.11078 0.00256 0.00046 0.01659 0.01704 2.12782 A23 2.11670 0.00096 0.00089 0.00659 0.00748 2.12418 A24 2.05570 -0.00352 -0.00135 -0.02316 -0.02451 2.03119 D1 1.02039 0.00188 0.00200 0.10166 0.10373 1.12412 D2 3.08667 0.00079 0.00101 0.08424 0.08532 -3.11119 D3 -1.07202 0.00143 0.00130 0.09433 0.09569 -0.97634 D4 -0.98454 -0.00007 0.00042 0.06794 0.06847 -0.91607 D5 1.08175 -0.00116 -0.00057 0.05052 0.05006 1.13180 D6 -3.07695 -0.00052 -0.00028 0.06061 0.06042 -3.01653 D7 -3.12860 0.00074 0.00334 0.09091 0.09408 -3.03451 D8 -1.06231 -0.00035 0.00235 0.07349 0.07567 -0.98664 D9 1.06218 0.00029 0.00264 0.08357 0.08604 1.14822 D10 1.00702 -0.00040 0.00061 0.00441 0.00512 1.01214 D11 -2.15736 -0.00024 0.00102 0.01238 0.01345 -2.14392 D12 3.03979 0.00152 0.00027 0.03329 0.03355 3.07334 D13 -0.12459 0.00169 0.00069 0.04127 0.04188 -0.08271 D14 -1.09864 -0.00078 -0.00114 0.00140 0.00026 -1.09839 D15 2.02016 -0.00061 -0.00073 0.00938 0.00859 2.02874 D16 1.04107 0.00040 0.00125 0.04664 0.04780 1.08888 D17 -2.08627 -0.00002 0.00020 0.01801 0.01829 -2.06797 D18 -1.05261 0.00109 -0.00030 0.05228 0.05201 -1.00060 D19 2.10324 0.00067 -0.00136 0.02365 0.02250 2.12574 D20 -3.10986 -0.00047 0.00106 0.04025 0.04110 -3.06875 D21 0.04599 -0.00089 0.00001 0.01163 0.01159 0.05759 D22 -0.00169 0.00012 -0.00109 0.01193 0.01096 0.00927 D23 -3.14120 0.00019 -0.00101 0.01464 0.01375 -3.12744 D24 -3.12862 -0.00029 -0.00213 -0.01734 -0.01960 3.13497 D25 0.01506 -0.00021 -0.00205 -0.01463 -0.01680 -0.00174 D26 0.01871 -0.00022 -0.00057 -0.00975 -0.01036 0.00835 D27 -3.12745 -0.00016 -0.00073 -0.00732 -0.00810 -3.13554 D28 3.13704 -0.00011 -0.00017 -0.00197 -0.00209 3.13494 D29 -0.00912 -0.00004 -0.00033 0.00046 0.00017 -0.00895 Item Value Threshold Converged? Maximum Force 0.005480 0.000450 NO RMS Force 0.001939 0.000300 NO Maximum Displacement 0.198725 0.001800 NO RMS Displacement 0.063126 0.001200 NO Predicted change in Energy=-9.258715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.075191 0.665486 -0.108837 2 1 0 -2.654598 1.268526 -0.906617 3 1 0 -4.155235 0.760126 -0.161385 4 6 0 -2.586268 1.230243 1.250393 5 1 0 -2.992268 2.232404 1.365554 6 1 0 -2.976554 0.615344 2.053382 7 6 0 -1.079763 1.293315 1.328811 8 1 0 -0.608310 1.941894 0.609211 9 6 0 -0.342672 0.640103 2.202239 10 1 0 -0.780031 -0.010022 2.937346 11 1 0 0.726687 0.731525 2.221359 12 6 0 -2.684410 -0.777944 -0.291670 13 1 0 -1.627657 -0.975610 -0.322165 14 6 0 -3.538243 -1.774346 -0.395962 15 1 0 -4.601284 -1.617571 -0.363870 16 1 0 -3.209355 -2.788301 -0.519891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084901 0.000000 3 H 1.085455 1.750929 0.000000 4 C 1.550968 2.158431 2.162356 0.000000 5 H 2.153123 2.491153 2.419015 1.087393 0.000000 6 H 2.165049 3.048262 2.513055 1.084074 1.757338 7 C 2.538254 2.734568 3.458829 1.509863 2.130943 8 H 2.868852 2.634094 3.817207 2.197699 2.517878 9 C 3.578879 3.924908 4.487400 2.507589 3.202472 10 H 3.873410 4.463714 4.646209 2.765242 3.520369 11 H 4.459647 4.637423 5.432444 3.488147 4.100692 12 C 1.506528 2.137075 2.132125 2.533852 3.450125 13 H 2.198649 2.536206 3.070387 2.873615 3.873230 14 C 2.499927 3.209465 2.619018 3.555882 4.410790 15 H 2.757961 3.523311 2.427633 3.843980 4.516873 16 H 3.480748 4.112804 3.689790 4.435182 5.367449 6 7 8 9 10 6 H 0.000000 7 C 2.140669 0.000000 8 H 3.074727 1.077380 0.000000 9 C 2.638201 1.316383 2.074358 0.000000 10 H 2.448916 2.091867 3.042972 1.074397 0.000000 11 H 3.708869 2.091772 2.417899 1.073430 1.825576 12 C 2.743332 3.080741 3.538262 3.703266 3.826606 13 H 3.161310 2.859009 3.227748 3.261032 3.503604 14 C 3.467766 4.292960 4.837904 4.774085 4.672421 15 H 3.669982 4.872323 5.436959 5.460566 5.299454 16 H 4.273258 4.961093 5.514984 5.232764 5.056969 11 12 13 14 15 11 H 0.000000 12 C 4.497710 0.000000 13 H 3.863517 1.075514 0.000000 14 C 5.596373 1.316330 2.072140 0.000000 15 H 6.370945 2.093941 3.042419 1.075019 0.000000 16 H 5.949458 2.090260 2.413858 1.073140 1.825491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710122 0.974557 -0.257405 2 1 0 -0.548319 1.384457 -1.248773 3 1 0 -1.370504 1.652869 0.273633 4 6 0 0.651342 0.915287 0.483139 5 1 0 1.007365 1.933894 0.617724 6 1 0 0.505057 0.478151 1.464326 7 6 0 1.682369 0.127363 -0.288770 8 1 0 1.944040 0.532057 -1.252357 9 6 0 2.267115 -0.971363 0.139876 10 1 0 2.034641 -1.398864 1.097753 11 1 0 3.004629 -1.485803 -0.446363 12 6 0 -1.354960 -0.383199 -0.358936 13 1 0 -0.811208 -1.117402 -0.926393 14 6 0 -2.499345 -0.709354 0.203851 15 1 0 -3.068654 -0.005369 0.783470 16 1 0 -2.915440 -1.693736 0.106447 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8649129 1.9541667 1.6781717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8744097441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004746 0.003523 0.000261 Ang= -0.68 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=4722971. 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) = -231.692561273 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002604512 -0.000319811 0.001112648 2 1 0.000684237 0.000323880 -0.001269454 3 1 0.000595724 0.000043603 -0.000345420 4 6 0.000630961 -0.000191312 0.000259233 5 1 0.000547119 -0.000321797 0.000700456 6 1 -0.000038189 0.000290348 -0.000332370 7 6 -0.000711631 0.001791952 0.001134814 8 1 0.000196516 -0.000502235 -0.000214383 9 6 0.000119255 0.000000161 -0.000388963 10 1 0.000051926 0.000005144 0.000035528 11 1 0.000049161 -0.000313822 -0.000161754 12 6 0.000900646 -0.000988448 -0.000806408 13 1 -0.000268676 0.000214410 0.000308265 14 6 -0.000127233 0.000420359 -0.000038144 15 1 0.000123975 -0.000139391 -0.000252443 16 1 -0.000149277 -0.000313041 0.000258397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604512 RMS 0.000663740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447493 RMS 0.000388648 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.70D-04 DEPred=-9.26D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4540D-01 Trust test= 9.40D-01 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.01005 0.01334 0.01728 Eigenvalues --- 0.02678 0.02681 0.02688 0.02715 0.04037 Eigenvalues --- 0.04398 0.05243 0.05444 0.09139 0.09490 Eigenvalues --- 0.12138 0.13063 0.14655 0.15999 0.16000 Eigenvalues --- 0.16000 0.16029 0.16052 0.20636 0.21982 Eigenvalues --- 0.22013 0.23229 0.28009 0.30179 0.30600 Eigenvalues --- 0.34182 0.36965 0.37108 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37321 0.37447 Eigenvalues --- 0.53919 0.58483 RFO step: Lambda=-1.84150454D-04 EMin= 2.37001152D-03 Quartic linear search produced a step of 0.01141. Iteration 1 RMS(Cart)= 0.03544469 RMS(Int)= 0.00056583 Iteration 2 RMS(Cart)= 0.00075835 RMS(Int)= 0.00004808 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05017 0.00138 -0.00016 0.00374 0.00358 2.05374 R2 2.05121 -0.00057 0.00004 -0.00132 -0.00128 2.04994 R3 2.93091 0.00145 -0.00020 0.00395 0.00375 2.93466 R4 2.84692 0.00096 0.00010 0.00332 0.00342 2.85034 R5 2.05488 -0.00043 0.00003 -0.00098 -0.00094 2.05393 R6 2.04860 -0.00040 0.00006 -0.00077 -0.00071 2.04789 R7 2.85323 -0.00023 -0.00018 -0.00182 -0.00200 2.85123 R8 2.03595 -0.00007 0.00006 0.00016 0.00022 2.03617 R9 2.48760 -0.00007 0.00004 0.00015 0.00019 2.48779 R10 2.03032 0.00000 0.00005 0.00026 0.00031 2.03062 R11 2.02849 0.00002 0.00001 0.00008 0.00009 2.02858 R12 2.03243 -0.00031 0.00008 -0.00036 -0.00028 2.03215 R13 2.48750 0.00013 0.00001 0.00033 0.00034 2.48785 R14 2.03149 -0.00015 0.00005 -0.00013 -0.00008 2.03141 R15 2.02794 0.00022 0.00001 0.00062 0.00063 2.02857 A1 1.87725 -0.00013 0.00028 0.00110 0.00138 1.87863 A2 1.89634 0.00019 0.00025 0.00105 0.00128 1.89762 A3 1.92065 -0.00022 -0.00006 -0.00561 -0.00567 1.91498 A4 1.90111 0.00049 -0.00013 0.00538 0.00524 1.90636 A5 1.91321 0.00005 0.00002 0.00193 0.00195 1.91516 A6 1.95354 -0.00037 -0.00033 -0.00358 -0.00392 1.94962 A7 1.88673 0.00079 -0.00006 0.00653 0.00648 1.89321 A8 1.90616 -0.00025 -0.00011 -0.00186 -0.00197 1.90419 A9 1.95548 -0.00006 -0.00015 -0.00064 -0.00079 1.95469 A10 1.88587 -0.00020 -0.00010 -0.00329 -0.00339 1.88248 A11 1.90555 -0.00060 0.00018 -0.00432 -0.00414 1.90142 A12 1.92244 0.00033 0.00023 0.00351 0.00374 1.92618 A13 2.01205 0.00008 -0.00026 -0.00052 -0.00101 2.01105 A14 2.18026 0.00027 0.00022 0.00259 0.00259 2.18284 A15 2.09078 -0.00035 0.00004 -0.00155 -0.00174 2.08904 A16 2.12504 0.00003 0.00016 0.00111 0.00127 2.12631 A17 2.12630 0.00007 0.00011 0.00104 0.00114 2.12744 A18 2.03184 -0.00009 -0.00028 -0.00211 -0.00240 2.02943 A19 2.02017 -0.00013 -0.00022 -0.00224 -0.00248 2.01769 A20 2.17319 -0.00014 0.00009 -0.00016 -0.00008 2.17311 A21 2.08974 0.00027 0.00013 0.00228 0.00240 2.09214 A22 2.12782 0.00004 0.00019 0.00136 0.00156 2.12938 A23 2.12418 0.00021 0.00009 0.00182 0.00191 2.12608 A24 2.03119 -0.00026 -0.00028 -0.00318 -0.00346 2.02772 D1 1.12412 0.00020 0.00118 0.05056 0.05175 1.17587 D2 -3.11119 0.00027 0.00097 0.04928 0.05026 -3.06094 D3 -0.97634 0.00046 0.00109 0.05200 0.05310 -0.92324 D4 -0.91607 -0.00002 0.00078 0.04569 0.04647 -0.86960 D5 1.13180 0.00004 0.00057 0.04441 0.04498 1.17678 D6 -3.01653 0.00024 0.00069 0.04713 0.04782 -2.96871 D7 -3.03451 -0.00019 0.00107 0.04191 0.04299 -2.99153 D8 -0.98664 -0.00012 0.00086 0.04064 0.04150 -0.94515 D9 1.14822 0.00008 0.00098 0.04336 0.04434 1.19255 D10 1.01214 0.00029 0.00006 0.02134 0.02141 1.03355 D11 -2.14392 0.00012 0.00015 0.01143 0.01160 -2.13232 D12 3.07334 0.00004 0.00038 0.02050 0.02087 3.09422 D13 -0.08271 -0.00014 0.00048 0.01058 0.01106 -0.07165 D14 -1.09839 0.00045 0.00000 0.02626 0.02625 -1.07214 D15 2.02874 0.00028 0.00010 0.01634 0.01644 2.04518 D16 1.08888 -0.00002 0.00055 -0.00887 -0.00833 1.08055 D17 -2.06797 0.00051 0.00021 0.03123 0.03145 -2.03652 D18 -1.00060 -0.00056 0.00059 -0.01376 -0.01317 -1.01377 D19 2.12574 -0.00003 0.00026 0.02634 0.02660 2.15234 D20 -3.06875 -0.00016 0.00047 -0.00921 -0.00875 -3.07750 D21 0.05759 0.00038 0.00013 0.03089 0.03103 0.08861 D22 0.00927 -0.00030 0.00013 -0.02186 -0.02172 -0.01245 D23 -3.12744 -0.00058 0.00016 -0.03214 -0.03198 3.12376 D24 3.13497 0.00026 -0.00022 0.01994 0.01971 -3.12851 D25 -0.00174 -0.00002 -0.00019 0.00965 0.00945 0.00771 D26 0.00835 0.00029 -0.00012 0.01227 0.01216 0.02051 D27 -3.13554 0.00035 -0.00009 0.01430 0.01422 -3.12133 D28 3.13494 0.00011 -0.00002 0.00195 0.00192 3.13686 D29 -0.00895 0.00016 0.00000 0.00398 0.00398 -0.00497 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.126339 0.001800 NO RMS Displacement 0.035547 0.001200 NO Predicted change in Energy=-9.486669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063246 0.661137 -0.108313 2 1 0 -2.611068 1.248966 -0.902740 3 1 0 -4.139267 0.773066 -0.188300 4 6 0 -2.590771 1.224545 1.259534 5 1 0 -3.015953 2.216432 1.388838 6 1 0 -2.971945 0.593451 2.053781 7 6 0 -1.087340 1.321555 1.341833 8 1 0 -0.629822 1.982016 0.623872 9 6 0 -0.331388 0.652882 2.187135 10 1 0 -0.750362 -0.023715 2.909185 11 1 0 0.737752 0.749229 2.190514 12 6 0 -2.688654 -0.790628 -0.273047 13 1 0 -1.634726 -1.003544 -0.255309 14 6 0 -3.554093 -1.773891 -0.405005 15 1 0 -4.614871 -1.600664 -0.422681 16 1 0 -3.239397 -2.795664 -0.501400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086794 0.000000 3 H 1.084780 1.752796 0.000000 4 C 1.552954 2.162508 2.167463 0.000000 5 H 2.159314 2.520169 2.415057 1.086894 0.000000 6 H 2.165079 3.049746 2.534133 1.083698 1.754466 7 C 2.538362 2.713877 3.457804 1.508804 2.126632 8 H 2.863978 2.606386 3.799656 2.196168 2.516693 9 C 3.568221 3.885819 4.489664 2.508397 3.207624 10 H 3.863127 4.428625 4.659823 2.768864 3.530243 11 H 4.442966 4.586127 5.426291 3.488799 4.109217 12 C 1.508337 2.135995 2.134620 2.533635 3.451289 13 H 2.198509 2.538939 3.071410 2.858873 3.870304 14 C 2.501663 3.205417 2.622286 3.562204 4.407963 15 H 2.760818 3.516543 2.432228 3.861170 4.517561 16 H 3.483536 4.112773 3.693729 4.436630 5.361346 6 7 8 9 10 6 H 0.000000 7 C 2.142135 0.000000 8 H 3.075434 1.077497 0.000000 9 C 2.644590 1.316481 2.073512 0.000000 10 H 2.459277 2.092820 3.043048 1.074560 0.000000 11 H 3.715483 2.092553 2.417517 1.073477 1.824393 12 C 2.722142 3.103766 3.568026 3.700395 3.804173 13 H 3.109734 2.873426 3.270529 3.226139 3.428730 14 C 3.462489 4.326442 4.869988 4.795232 4.680585 15 H 3.694078 4.908803 5.459990 5.498895 5.340649 16 H 4.252832 4.998035 5.558988 5.251401 5.050851 11 12 13 14 15 11 H 0.000000 12 C 4.492276 0.000000 13 H 3.831829 1.075366 0.000000 14 C 5.614515 1.316512 2.073599 0.000000 15 H 6.403230 2.094961 3.043983 1.074975 0.000000 16 H 5.969119 2.091801 2.418104 1.073473 1.823773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701602 0.964252 -0.270248 2 1 0 -0.520852 1.340104 -1.273834 3 1 0 -1.364453 1.663498 0.228181 4 6 0 0.650106 0.908717 0.492292 5 1 0 0.999105 1.926042 0.649096 6 1 0 0.490309 0.458549 1.465028 7 6 0 1.700330 0.143287 -0.274283 8 1 0 1.966036 0.561116 -1.231267 9 6 0 2.267491 -0.973992 0.129623 10 1 0 2.019491 -1.426959 1.071958 11 1 0 2.999580 -1.485851 -0.465693 12 6 0 -1.355989 -0.392676 -0.345127 13 1 0 -0.796669 -1.150354 -0.864257 14 6 0 -2.518919 -0.690754 0.195193 15 1 0 -3.104479 0.038409 0.725300 16 1 0 -2.936567 -1.677551 0.130793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9404484 1.9411414 1.6696158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7491267441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000672 0.001385 0.001252 Ang= 0.23 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=4722913. 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) = -231.692615984 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -0.000243495 -0.000210255 -0.000347944 2 1 -0.000196028 0.000253937 -0.000096006 3 1 0.000321169 -0.000018513 -0.000019982 4 6 -0.000238330 0.000919673 0.000888398 5 1 -0.000230936 -0.000108077 -0.000106916 6 1 0.000142275 0.000082852 0.000002502 7 6 0.000428505 -0.001574330 -0.001385467 8 1 -0.000007383 0.000399241 0.000588100 9 6 0.000063926 -0.000353891 -0.000081182 10 1 -0.000152742 0.000270078 0.000065047 11 1 -0.000038050 0.000405022 0.000133921 12 6 0.000110165 -0.000411229 0.000418394 13 1 -0.000191154 0.000057358 0.000172723 14 6 -0.000028974 0.000097518 -0.000106345 15 1 0.000128936 0.000148477 0.000069527 16 1 0.000132117 0.000042140 -0.000194771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574330 RMS 0.000415609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754182 RMS 0.000215771 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.47D-05 DEPred=-9.49D-05 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.4218D+00 4.9952D-01 Trust test= 5.77D-01 RLast= 1.67D-01 DXMaxT set to 8.45D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00260 0.00880 0.01630 0.01870 Eigenvalues --- 0.02649 0.02682 0.02709 0.03158 0.04075 Eigenvalues --- 0.04391 0.05265 0.05431 0.09106 0.09508 Eigenvalues --- 0.12443 0.13029 0.14529 0.16000 0.16000 Eigenvalues --- 0.16012 0.16025 0.16048 0.20317 0.21983 Eigenvalues --- 0.22097 0.22993 0.28077 0.30210 0.30387 Eigenvalues --- 0.34064 0.36893 0.37096 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37247 0.37466 Eigenvalues --- 0.53939 0.58600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.14422557D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71226 0.28774 Iteration 1 RMS(Cart)= 0.00712252 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00007250 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05374 0.00013 -0.00103 0.00204 0.00101 2.05476 R2 2.04994 -0.00032 0.00037 -0.00124 -0.00087 2.04906 R3 2.93466 0.00010 -0.00108 0.00212 0.00104 2.93570 R4 2.85034 0.00006 -0.00098 0.00174 0.00076 2.85110 R5 2.05393 -0.00002 0.00027 -0.00050 -0.00022 2.05371 R6 2.04789 -0.00010 0.00020 -0.00054 -0.00033 2.04756 R7 2.85123 0.00020 0.00058 -0.00040 0.00017 2.85140 R8 2.03617 -0.00015 -0.00006 -0.00020 -0.00027 2.03591 R9 2.48779 -0.00016 -0.00005 -0.00015 -0.00021 2.48758 R10 2.03062 -0.00007 -0.00009 0.00000 -0.00008 2.03054 R11 2.02858 0.00000 -0.00003 0.00004 0.00001 2.02859 R12 2.03215 -0.00020 0.00008 -0.00054 -0.00046 2.03169 R13 2.48785 -0.00034 -0.00010 -0.00031 -0.00041 2.48744 R14 2.03141 -0.00010 0.00002 -0.00026 -0.00023 2.03118 R15 2.02857 0.00002 -0.00018 0.00033 0.00015 2.02872 A1 1.87863 -0.00014 -0.00040 -0.00040 -0.00080 1.87784 A2 1.89762 -0.00005 -0.00037 -0.00034 -0.00070 1.89692 A3 1.91498 0.00021 0.00163 -0.00192 -0.00029 1.91470 A4 1.90636 0.00022 -0.00151 0.00378 0.00227 1.90863 A5 1.91516 0.00009 -0.00056 0.00166 0.00109 1.91626 A6 1.94962 -0.00033 0.00113 -0.00269 -0.00156 1.94806 A7 1.89321 0.00002 -0.00186 0.00337 0.00151 1.89471 A8 1.90419 0.00032 0.00057 -0.00063 -0.00007 1.90412 A9 1.95469 -0.00075 0.00023 -0.00296 -0.00274 1.95195 A10 1.88248 -0.00011 0.00098 -0.00129 -0.00031 1.88217 A11 1.90142 0.00052 0.00119 0.00125 0.00244 1.90386 A12 1.92618 0.00002 -0.00108 0.00038 -0.00070 1.92548 A13 2.01105 0.00018 0.00029 0.00039 0.00068 2.01173 A14 2.18284 -0.00010 -0.00074 0.00093 0.00019 2.18303 A15 2.08904 -0.00007 0.00050 -0.00112 -0.00062 2.08842 A16 2.12631 -0.00012 -0.00036 0.00002 -0.00036 2.12594 A17 2.12744 -0.00011 -0.00033 0.00006 -0.00029 2.12715 A18 2.02943 0.00023 0.00069 -0.00003 0.00064 2.03007 A19 2.01769 -0.00002 0.00071 -0.00123 -0.00052 2.01717 A20 2.17311 -0.00003 0.00002 -0.00013 -0.00011 2.17300 A21 2.09214 0.00006 -0.00069 0.00136 0.00068 2.09282 A22 2.12938 -0.00015 -0.00045 0.00001 -0.00043 2.12894 A23 2.12608 -0.00005 -0.00055 0.00066 0.00011 2.12619 A24 2.02772 0.00020 0.00100 -0.00067 0.00032 2.02804 D1 1.17587 -0.00004 -0.01489 0.01172 -0.00317 1.17270 D2 -3.06094 0.00002 -0.01446 0.01172 -0.00274 -3.06368 D3 -0.92324 -0.00023 -0.01528 0.00978 -0.00550 -0.92874 D4 -0.86960 0.00003 -0.01337 0.01028 -0.00309 -0.87269 D5 1.17678 0.00010 -0.01294 0.01028 -0.00266 1.17412 D6 -2.96871 -0.00016 -0.01376 0.00834 -0.00541 -2.97412 D7 -2.99153 -0.00002 -0.01237 0.00738 -0.00499 -2.99652 D8 -0.94515 0.00004 -0.01194 0.00738 -0.00456 -0.94970 D9 1.19255 -0.00021 -0.01276 0.00544 -0.00732 1.18524 D10 1.03355 0.00002 -0.00616 0.01652 0.01036 1.04391 D11 -2.13232 0.00013 -0.00334 0.01645 0.01310 -2.11921 D12 3.09422 0.00004 -0.00601 0.01588 0.00987 3.10409 D13 -0.07165 0.00015 -0.00318 0.01580 0.01262 -0.05903 D14 -1.07214 0.00016 -0.00755 0.02000 0.01245 -1.05969 D15 2.04518 0.00027 -0.00473 0.01993 0.01520 2.06038 D16 1.08055 0.00028 0.00240 0.01944 0.02184 1.10239 D17 -2.03652 -0.00023 -0.00905 0.01002 0.00097 -2.03556 D18 -1.01377 0.00038 0.00379 0.01627 0.02007 -0.99370 D19 2.15234 -0.00013 -0.00765 0.00685 -0.00081 2.15154 D20 -3.07750 0.00018 0.00252 0.01686 0.01939 -3.05811 D21 0.08861 -0.00032 -0.00893 0.00744 -0.00149 0.08713 D22 -0.01245 0.00004 0.00625 -0.00157 0.00468 -0.00777 D23 3.12376 0.00060 0.00920 0.00846 0.01766 3.14142 D24 -3.12851 -0.00048 -0.00567 -0.01140 -0.01706 3.13761 D25 0.00771 0.00008 -0.00272 -0.00137 -0.00408 0.00362 D26 0.02051 -0.00010 -0.00350 0.00230 -0.00120 0.01931 D27 -3.12133 -0.00023 -0.00409 -0.00025 -0.00435 -3.12567 D28 3.13686 0.00001 -0.00055 0.00219 0.00164 3.13850 D29 -0.00497 -0.00012 -0.00114 -0.00037 -0.00151 -0.00648 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.031400 0.001800 NO RMS Displacement 0.007123 0.001200 NO Predicted change in Energy=-2.850643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067057 0.660356 -0.105500 2 1 0 -2.616756 1.246471 -0.902987 3 1 0 -4.142801 0.770956 -0.184801 4 6 0 -2.590309 1.228232 1.259640 5 1 0 -3.011761 2.221813 1.387139 6 1 0 -2.971309 0.601221 2.056956 7 6 0 -1.085967 1.316939 1.336121 8 1 0 -0.628271 1.987074 0.627511 9 6 0 -0.330643 0.647410 2.181136 10 1 0 -0.750710 -0.027083 2.904452 11 1 0 0.737884 0.750044 2.190459 12 6 0 -2.689536 -0.791560 -0.265848 13 1 0 -1.635728 -1.002845 -0.238693 14 6 0 -3.552719 -1.775168 -0.407480 15 1 0 -4.613182 -1.602224 -0.436064 16 1 0 -3.236287 -2.796463 -0.504143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087330 0.000000 3 H 1.084318 1.752346 0.000000 4 C 1.553506 2.162865 2.169272 0.000000 5 H 2.160828 2.520317 2.419758 1.086775 0.000000 6 H 2.165383 3.050134 2.535089 1.083521 1.754026 7 C 2.536551 2.713280 3.457678 1.508895 2.128399 8 H 2.871439 2.616293 3.806666 2.196593 2.512600 9 C 3.566068 3.885487 4.488370 2.508506 3.208983 10 H 3.859773 4.427263 4.656890 2.768636 3.531589 11 H 4.444890 4.590148 5.428018 3.488833 4.107464 12 C 1.508740 2.136543 2.135416 2.533085 3.452044 13 H 2.198336 2.542268 3.071594 2.852005 3.864610 14 C 2.501767 3.201853 2.623076 3.567343 4.414652 15 H 2.760261 3.509814 2.432360 3.870260 4.529004 16 H 3.483842 4.109527 3.694621 4.441440 5.367537 6 7 8 9 10 6 H 0.000000 7 C 2.141581 0.000000 8 H 3.074691 1.077356 0.000000 9 C 2.643988 1.316371 2.072929 0.000000 10 H 2.458469 2.092475 3.042413 1.074515 0.000000 11 H 3.714577 2.092294 2.416492 1.073485 1.824726 12 C 2.722986 3.095724 3.573193 3.690900 3.793978 13 H 3.102710 2.857214 3.271833 3.206581 3.408038 14 C 3.472565 4.322747 4.876276 4.790782 4.677173 15 H 3.710265 4.909521 5.467519 5.500067 5.344044 16 H 4.263062 4.993047 5.564586 5.245355 5.046392 11 12 13 14 15 11 H 0.000000 12 C 4.489677 0.000000 13 H 3.821967 1.075123 0.000000 14 C 5.615627 1.316294 2.073603 0.000000 15 H 6.408252 2.094412 3.043591 1.074852 0.000000 16 H 5.969307 2.091735 2.418537 1.073553 1.823919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701783 0.965370 -0.268268 2 1 0 -0.523849 1.339348 -1.273637 3 1 0 -1.365278 1.664305 0.228734 4 6 0 0.652904 0.913141 0.490332 5 1 0 1.004107 1.930425 0.641558 6 1 0 0.496187 0.467650 1.465521 7 6 0 1.696680 0.139910 -0.277399 8 1 0 1.973837 0.561804 -1.229179 9 6 0 2.262391 -0.976844 0.129620 10 1 0 2.014626 -1.425771 1.073897 11 1 0 3.001339 -1.485594 -0.459871 12 6 0 -1.351994 -0.394236 -0.338927 13 1 0 -0.786278 -1.153338 -0.848456 14 6 0 -2.519448 -0.690914 0.191792 15 1 0 -3.111351 0.040956 0.710755 16 1 0 -2.935843 -1.678353 0.127785 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9325859 1.9453105 1.6706337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7895056623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000804 0.000079 0.000201 Ang= 0.10 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=4722913. 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) = -231.692643441 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323974 -0.000063239 -0.000346168 2 1 -0.000254163 0.000019235 0.000148966 3 1 0.000004010 -0.000051298 0.000094798 4 6 -0.000177219 -0.000054252 0.000067500 5 1 0.000038525 -0.000019143 -0.000177975 6 1 0.000054091 -0.000054947 0.000062430 7 6 0.000202022 0.000310155 0.000000039 8 1 0.000014704 -0.000166345 -0.000060267 9 6 0.000020207 0.000096639 0.000424551 10 1 -0.000068709 -0.000083735 -0.000159525 11 1 -0.000011452 -0.000030275 -0.000171201 12 6 -0.000083446 0.000040564 0.000179463 13 1 -0.000078980 0.000003562 0.000172353 14 6 -0.000104193 -0.000111846 -0.000323037 15 1 0.000024057 0.000086149 0.000134223 16 1 0.000096570 0.000078776 -0.000046150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424551 RMS 0.000150283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204146 RMS 0.000091494 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.75D-05 DEPred=-2.85D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-02 DXNew= 1.4218D+00 1.6632D-01 Trust test= 9.63D-01 RLast= 5.54D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00245 0.00269 0.00596 0.01699 0.01838 Eigenvalues --- 0.02681 0.02701 0.02771 0.03509 0.04361 Eigenvalues --- 0.04600 0.05344 0.05434 0.09117 0.09496 Eigenvalues --- 0.12615 0.12988 0.14657 0.15890 0.16000 Eigenvalues --- 0.16000 0.16025 0.16067 0.20846 0.21985 Eigenvalues --- 0.22055 0.23632 0.28015 0.30003 0.30924 Eigenvalues --- 0.34177 0.36779 0.37056 0.37222 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37321 0.37442 Eigenvalues --- 0.53920 0.58513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.13427875D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91510 0.04596 0.03894 Iteration 1 RMS(Cart)= 0.00712243 RMS(Int)= 0.00002241 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05476 -0.00020 -0.00023 -0.00007 -0.00029 2.05446 R2 2.04906 -0.00002 0.00012 -0.00044 -0.00032 2.04875 R3 2.93570 0.00001 -0.00023 0.00059 0.00036 2.93606 R4 2.85110 -0.00014 -0.00020 0.00027 0.00007 2.85117 R5 2.05371 -0.00005 0.00006 -0.00026 -0.00021 2.05350 R6 2.04756 0.00006 0.00006 0.00000 0.00006 2.04762 R7 2.85140 0.00017 0.00006 0.00029 0.00036 2.85175 R8 2.03591 -0.00006 0.00001 -0.00018 -0.00016 2.03574 R9 2.48758 0.00003 0.00001 0.00001 0.00002 2.48761 R10 2.03054 -0.00003 0.00000 -0.00004 -0.00005 2.03049 R11 2.02859 -0.00002 0.00000 -0.00002 -0.00003 2.02857 R12 2.03169 -0.00007 0.00005 -0.00032 -0.00027 2.03142 R13 2.48744 -0.00003 0.00002 -0.00017 -0.00015 2.48728 R14 2.03118 -0.00001 0.00002 -0.00009 -0.00007 2.03111 R15 2.02872 -0.00004 -0.00004 0.00001 -0.00003 2.02869 A1 1.87784 0.00000 0.00001 -0.00052 -0.00051 1.87733 A2 1.89692 -0.00013 0.00001 -0.00055 -0.00054 1.89638 A3 1.91470 0.00007 0.00025 0.00056 0.00081 1.91551 A4 1.90863 -0.00003 -0.00040 0.00080 0.00040 1.90903 A5 1.91626 -0.00010 -0.00017 -0.00012 -0.00029 1.91596 A6 1.94806 0.00019 0.00029 -0.00018 0.00010 1.94816 A7 1.89471 -0.00017 -0.00038 -0.00049 -0.00087 1.89384 A8 1.90412 0.00006 0.00008 0.00058 0.00067 1.90479 A9 1.95195 0.00011 0.00026 -0.00090 -0.00064 1.95131 A10 1.88217 0.00008 0.00016 0.00041 0.00057 1.88273 A11 1.90386 0.00002 -0.00005 0.00050 0.00046 1.90431 A12 1.92548 -0.00010 -0.00009 -0.00007 -0.00015 1.92533 A13 2.01173 0.00011 -0.00002 0.00045 0.00043 2.01216 A14 2.18303 -0.00016 -0.00012 -0.00023 -0.00034 2.18269 A15 2.08842 0.00005 0.00012 -0.00022 -0.00009 2.08833 A16 2.12594 -0.00006 -0.00002 -0.00025 -0.00027 2.12568 A17 2.12715 -0.00008 -0.00002 -0.00038 -0.00040 2.12675 A18 2.03007 0.00014 0.00004 0.00065 0.00069 2.03076 A19 2.01717 -0.00001 0.00014 -0.00062 -0.00048 2.01669 A20 2.17300 0.00000 0.00001 0.00005 0.00007 2.17306 A21 2.09282 0.00001 -0.00015 0.00062 0.00047 2.09329 A22 2.12894 -0.00006 -0.00002 -0.00025 -0.00028 2.12867 A23 2.12619 -0.00008 -0.00008 -0.00020 -0.00028 2.12591 A24 2.02804 0.00015 0.00011 0.00045 0.00056 2.02860 D1 1.17270 -0.00010 -0.00175 -0.00258 -0.00433 1.16837 D2 -3.06368 -0.00007 -0.00172 -0.00205 -0.00377 -3.06745 D3 -0.92874 -0.00008 -0.00160 -0.00232 -0.00393 -0.93266 D4 -0.87269 -0.00001 -0.00155 -0.00209 -0.00364 -0.87633 D5 1.17412 0.00002 -0.00153 -0.00156 -0.00309 1.17104 D6 -2.97412 0.00001 -0.00140 -0.00184 -0.00324 -2.97736 D7 -2.99652 0.00001 -0.00125 -0.00236 -0.00361 -3.00013 D8 -0.94970 0.00004 -0.00123 -0.00183 -0.00306 -0.95276 D9 1.18524 0.00003 -0.00111 -0.00210 -0.00321 1.18203 D10 1.04391 0.00008 -0.00171 0.01337 0.01166 1.05557 D11 -2.11921 0.00013 -0.00156 0.01643 0.01487 -2.10435 D12 3.10409 0.00006 -0.00165 0.01300 0.01135 3.11544 D13 -0.05903 0.00011 -0.00150 0.01606 0.01456 -0.04447 D14 -1.05969 0.00008 -0.00208 0.01380 0.01173 -1.04796 D15 2.06038 0.00013 -0.00193 0.01686 0.01493 2.07531 D16 1.10239 -0.00014 -0.00153 -0.00346 -0.00499 1.09739 D17 -2.03556 -0.00005 -0.00131 -0.00251 -0.00381 -2.03937 D18 -0.99370 0.00000 -0.00119 -0.00261 -0.00380 -0.99751 D19 2.15154 0.00008 -0.00097 -0.00166 -0.00263 2.14891 D20 -3.05811 -0.00005 -0.00131 -0.00338 -0.00468 -3.06280 D21 0.08713 0.00003 -0.00108 -0.00242 -0.00351 0.08362 D22 -0.00777 0.00010 0.00045 0.00174 0.00219 -0.00559 D23 3.14142 -0.00016 -0.00025 -0.00286 -0.00311 3.13831 D24 3.13761 0.00018 0.00068 0.00273 0.00341 3.14103 D25 0.00362 -0.00007 -0.00002 -0.00187 -0.00189 0.00174 D26 0.01931 -0.00013 -0.00037 -0.00461 -0.00499 0.01432 D27 -3.12567 -0.00008 -0.00018 -0.00373 -0.00392 -3.12959 D28 3.13850 -0.00008 -0.00021 -0.00145 -0.00166 3.13684 D29 -0.00648 -0.00002 -0.00003 -0.00056 -0.00059 -0.00707 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.026909 0.001800 NO RMS Displacement 0.007122 0.001200 NO Predicted change in Energy=-6.491924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069484 0.658997 -0.101598 2 1 0 -2.622479 1.245004 -0.900805 3 1 0 -4.145404 0.767947 -0.178461 4 6 0 -2.589564 1.229826 1.261413 5 1 0 -3.009259 2.224414 1.385882 6 1 0 -2.969853 0.605892 2.061520 7 6 0 -1.084708 1.315950 1.334361 8 1 0 -0.626583 1.979496 0.619982 9 6 0 -0.329439 0.650185 2.182413 10 1 0 -0.749901 -0.020079 2.909386 11 1 0 0.739503 0.748587 2.187060 12 6 0 -2.690723 -0.792774 -0.260681 13 1 0 -1.637239 -1.003661 -0.224817 14 6 0 -3.552499 -1.775698 -0.414377 15 1 0 -4.612660 -1.602505 -0.450304 16 1 0 -3.234858 -2.796408 -0.513076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087175 0.000000 3 H 1.084150 1.751761 0.000000 4 C 1.553695 2.162521 2.169610 0.000000 5 H 2.160267 2.517494 2.420597 1.086665 0.000000 6 H 2.166062 3.050328 2.534896 1.083552 1.754324 7 C 2.536317 2.713989 3.457860 1.509083 2.128816 8 H 2.869175 2.614550 3.806240 2.196983 2.514703 9 C 3.567160 3.888197 4.488784 2.508464 3.208441 10 H 3.861040 4.429959 4.656740 2.768111 3.530369 11 H 4.444588 4.591760 5.427557 3.488710 4.107696 12 C 1.508777 2.137044 2.135113 2.533361 3.451964 13 H 2.197940 2.546399 3.071096 2.846799 3.859696 14 C 2.501774 3.197842 2.622465 3.573331 4.420061 15 H 2.759960 3.503153 2.431310 3.878788 4.537376 16 H 3.483746 4.105893 3.694007 4.446996 5.372670 6 7 8 9 10 6 H 0.000000 7 C 2.141662 0.000000 8 H 3.075018 1.077269 0.000000 9 C 2.643551 1.316385 2.072814 0.000000 10 H 2.457418 2.092313 3.042183 1.074491 0.000000 11 H 3.714222 2.092066 2.416001 1.073472 1.825082 12 C 2.725215 3.093568 3.566753 3.691409 3.796468 13 H 3.097394 2.849021 3.261033 3.200047 3.402650 14 C 3.484467 4.325086 4.871588 4.797535 4.688726 15 H 3.726270 4.914149 5.464893 5.509246 5.358405 16 H 4.274858 4.994763 5.558433 5.252249 5.059275 11 12 13 14 15 11 H 0.000000 12 C 4.487057 0.000000 13 H 3.812666 1.074982 0.000000 14 C 5.617897 1.316214 2.073691 0.000000 15 H 6.413187 2.094150 3.043450 1.074816 0.000000 16 H 5.971035 2.091491 2.418558 1.073539 1.824194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702295 0.964085 -0.266536 2 1 0 -0.527839 1.336996 -1.272743 3 1 0 -1.365319 1.662858 0.230954 4 6 0 0.655177 0.915267 0.487688 5 1 0 1.006443 1.933416 0.631998 6 1 0 0.502510 0.474400 1.465652 7 6 0 1.695659 0.137939 -0.280746 8 1 0 1.965944 0.552337 -1.237684 9 6 0 2.265245 -0.974995 0.131342 10 1 0 2.021926 -1.418004 1.079535 11 1 0 2.999370 -1.488375 -0.460133 12 6 0 -1.350949 -0.396547 -0.332385 13 1 0 -0.780682 -1.158285 -0.832524 14 6 0 -2.523450 -0.689649 0.188912 15 1 0 -3.118818 0.045178 0.699595 16 1 0 -2.939859 -1.677117 0.125697 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9463877 1.9428638 1.6684975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7733471060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001267 -0.000186 -0.000021 Ang= 0.15 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692652747 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342555 -0.000182853 0.000078156 2 1 -0.000106103 -0.000038393 0.000026741 3 1 -0.000122654 -0.000001057 0.000122899 4 6 -0.000122194 -0.000057334 -0.000150148 5 1 0.000039861 0.000045494 -0.000055871 6 1 0.000034571 -0.000024720 0.000030390 7 6 0.000072793 0.000270548 0.000097137 8 1 -0.000007179 -0.000056289 -0.000059012 9 6 0.000031388 -0.000159244 0.000074766 10 1 -0.000026539 0.000022002 -0.000021143 11 1 -0.000014554 0.000045452 -0.000009024 12 6 -0.000080268 0.000270486 -0.000141056 13 1 0.000008016 -0.000068307 0.000116777 14 6 -0.000094256 -0.000155897 -0.000155997 15 1 0.000001408 0.000042549 0.000011979 16 1 0.000043155 0.000047561 0.000033405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342555 RMS 0.000108388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374807 RMS 0.000078926 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.31D-06 DEPred=-6.49D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.4218D+00 1.1009D-01 Trust test= 1.43D+00 RLast= 3.67D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00255 0.00287 0.01700 0.01912 Eigenvalues --- 0.02680 0.02703 0.02915 0.03887 0.04387 Eigenvalues --- 0.04609 0.05218 0.05454 0.09127 0.09533 Eigenvalues --- 0.12301 0.13178 0.14652 0.15999 0.16000 Eigenvalues --- 0.16019 0.16045 0.16143 0.20931 0.22026 Eigenvalues --- 0.22124 0.26419 0.28350 0.30233 0.30830 Eigenvalues --- 0.34195 0.37054 0.37190 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37299 0.37433 0.38050 Eigenvalues --- 0.54003 0.58943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.46520589D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88876 -0.73437 -0.10008 -0.05432 Iteration 1 RMS(Cart)= 0.01655858 RMS(Int)= 0.00011687 Iteration 2 RMS(Cart)= 0.00017497 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 -0.00008 0.00009 -0.00024 -0.00015 2.05431 R2 2.04875 0.00011 -0.00049 0.00038 -0.00011 2.04864 R3 2.93606 -0.00005 0.00068 -0.00032 0.00037 2.93642 R4 2.85117 -0.00015 0.00037 -0.00052 -0.00015 2.85102 R5 2.05350 0.00002 -0.00027 0.00004 -0.00023 2.05327 R6 2.04762 0.00002 -0.00004 0.00005 0.00002 2.04763 R7 2.85175 0.00007 0.00023 0.00027 0.00051 2.85226 R8 2.03574 0.00000 -0.00017 0.00002 -0.00016 2.03559 R9 2.48761 0.00007 0.00000 0.00035 0.00035 2.48796 R10 2.03049 -0.00002 -0.00004 -0.00005 -0.00009 2.03040 R11 2.02857 -0.00001 -0.00002 -0.00005 -0.00006 2.02850 R12 2.03142 0.00003 -0.00032 0.00012 -0.00020 2.03122 R13 2.48728 0.00009 -0.00018 0.00037 0.00019 2.48748 R14 2.03111 0.00001 -0.00010 0.00002 -0.00008 2.03103 R15 2.02869 -0.00004 0.00003 -0.00013 -0.00010 2.02860 A1 1.87733 0.00006 -0.00050 -0.00010 -0.00060 1.87673 A2 1.89638 -0.00010 -0.00052 -0.00022 -0.00074 1.89564 A3 1.91551 -0.00009 0.00037 -0.00022 0.00014 1.91565 A4 1.90903 -0.00015 0.00099 -0.00148 -0.00049 1.90854 A5 1.91596 -0.00011 0.00001 -0.00059 -0.00057 1.91539 A6 1.94816 0.00037 -0.00036 0.00252 0.00216 1.95032 A7 1.89384 -0.00010 -0.00019 -0.00096 -0.00115 1.89269 A8 1.90479 -0.00002 0.00047 0.00061 0.00108 1.90587 A9 1.95131 0.00022 -0.00103 0.00096 -0.00007 1.95124 A10 1.88273 0.00006 0.00027 0.00036 0.00063 1.88336 A11 1.90431 -0.00008 0.00056 -0.00078 -0.00022 1.90410 A12 1.92533 -0.00009 -0.00004 -0.00022 -0.00026 1.92507 A13 2.01216 0.00003 0.00043 0.00010 0.00053 2.01269 A14 2.18269 -0.00009 -0.00014 -0.00054 -0.00069 2.18200 A15 2.08833 0.00006 -0.00027 0.00044 0.00016 2.08849 A16 2.12568 -0.00002 -0.00022 -0.00015 -0.00038 2.12530 A17 2.12675 -0.00003 -0.00034 -0.00023 -0.00057 2.12618 A18 2.03076 0.00005 0.00058 0.00037 0.00094 2.03170 A19 2.01669 0.00005 -0.00064 0.00026 -0.00039 2.01630 A20 2.17306 0.00000 0.00004 0.00000 0.00004 2.17310 A21 2.09329 -0.00005 0.00065 -0.00027 0.00038 2.09366 A22 2.12867 -0.00002 -0.00023 -0.00008 -0.00031 2.12836 A23 2.12591 -0.00005 -0.00013 -0.00042 -0.00054 2.12537 A24 2.02860 0.00007 0.00036 0.00050 0.00086 2.02946 D1 1.16837 -0.00006 -0.00153 0.00006 -0.00147 1.16690 D2 -3.06745 -0.00005 -0.00105 0.00028 -0.00077 -3.06822 D3 -0.93266 -0.00003 -0.00145 0.00106 -0.00039 -0.93305 D4 -0.87633 0.00001 -0.00119 0.00113 -0.00006 -0.87639 D5 1.17104 0.00002 -0.00071 0.00135 0.00065 1.17168 D6 -2.97736 0.00004 -0.00112 0.00214 0.00102 -2.97634 D7 -3.00013 0.00000 -0.00165 0.00123 -0.00042 -3.00055 D8 -0.95276 0.00001 -0.00117 0.00145 0.00028 -0.95248 D9 1.18203 0.00003 -0.00157 0.00223 0.00066 1.18268 D10 1.05557 0.00011 0.01313 0.01587 0.02899 1.08456 D11 -2.10435 0.00010 0.01587 0.01488 0.03074 -2.07360 D12 3.11544 0.00007 0.01275 0.01526 0.02800 -3.13974 D13 -0.04447 0.00005 0.01549 0.01427 0.02975 -0.01472 D14 -1.04796 0.00005 0.01377 0.01466 0.02843 -1.01953 D15 2.07531 0.00004 0.01651 0.01367 0.03018 2.10549 D16 1.09739 -0.00006 -0.00152 -0.00652 -0.00804 1.08936 D17 -2.03937 -0.00003 -0.00153 -0.00646 -0.00799 -2.04737 D18 -0.99751 -0.00003 -0.00100 -0.00541 -0.00641 -1.00391 D19 2.14891 0.00001 -0.00101 -0.00535 -0.00636 2.14255 D20 -3.06280 0.00000 -0.00164 -0.00525 -0.00689 -3.06969 D21 0.08362 0.00004 -0.00166 -0.00518 -0.00684 0.07678 D22 -0.00559 -0.00002 0.00149 -0.00205 -0.00056 -0.00615 D23 3.13831 0.00001 -0.00178 0.00335 0.00158 3.13988 D24 3.14103 0.00001 0.00147 -0.00198 -0.00051 3.14051 D25 0.00174 0.00004 -0.00179 0.00342 0.00162 0.00336 D26 0.01432 0.00000 -0.00396 0.00046 -0.00349 0.01083 D27 -3.12959 0.00003 -0.00338 0.00162 -0.00176 -3.13136 D28 3.13684 -0.00001 -0.00112 -0.00057 -0.00168 3.13516 D29 -0.00707 0.00002 -0.00054 0.00059 0.00005 -0.00702 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.074330 0.001800 NO RMS Displacement 0.016533 0.001200 NO Predicted change in Energy=-7.449740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072183 0.653712 -0.093603 2 1 0 -2.628843 1.237750 -0.896176 3 1 0 -4.148289 0.763275 -0.166052 4 6 0 -2.586347 1.229426 1.265472 5 1 0 -3.005401 2.224544 1.386745 6 1 0 -2.962719 0.609055 2.070201 7 6 0 -1.080934 1.316166 1.331391 8 1 0 -0.625135 1.971235 0.607882 9 6 0 -0.322955 0.659538 2.184427 10 1 0 -0.741623 -0.001669 2.920598 11 1 0 0.745881 0.758835 2.184676 12 6 0 -2.695960 -0.798722 -0.251890 13 1 0 -1.644463 -1.013861 -0.193316 14 6 0 -3.558015 -1.777007 -0.432195 15 1 0 -4.616383 -1.598977 -0.489638 16 1 0 -3.241782 -2.798127 -0.530622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087095 0.000000 3 H 1.084093 1.751265 0.000000 4 C 1.553888 2.162082 2.169383 0.000000 5 H 2.159491 2.515410 2.419231 1.086542 0.000000 6 H 2.167032 3.050594 2.535782 1.083561 1.754633 7 C 2.536637 2.713711 3.457846 1.509351 2.128800 8 H 2.866354 2.610562 3.804045 2.197512 2.517232 9 C 3.570393 3.891216 4.490957 2.508425 3.206408 10 H 3.866063 4.434583 4.660249 2.767317 3.526105 11 H 4.447383 4.594537 5.429443 3.488573 4.105742 12 C 1.508696 2.137014 2.134587 2.535308 3.452682 13 H 2.197527 2.555928 3.070521 2.836819 3.851754 14 C 2.501814 3.188637 2.621505 3.586760 4.430162 15 H 2.759711 3.487494 2.429826 3.898886 4.553612 16 H 3.483524 4.098491 3.693000 4.458332 5.381393 6 7 8 9 10 6 H 0.000000 7 C 2.141720 0.000000 8 H 3.075420 1.077187 0.000000 9 C 2.642717 1.316572 2.073006 0.000000 10 H 2.455489 2.092224 3.042133 1.074443 0.000000 11 H 3.713389 2.091881 2.415756 1.073439 1.825546 12 C 2.728572 3.096424 3.563732 3.700448 3.810434 13 H 3.081423 2.841008 3.254496 3.193793 3.396486 14 C 3.508512 4.337498 4.871638 4.821729 4.724945 15 H 3.763347 4.930883 5.466353 5.539407 5.403227 16 H 4.295468 5.006373 5.557863 5.276977 5.097243 11 12 13 14 15 11 H 0.000000 12 C 4.495454 0.000000 13 H 3.809336 1.074877 0.000000 14 C 5.639329 1.316317 2.073918 0.000000 15 H 6.439340 2.094028 3.043431 1.074773 0.000000 16 H 5.993853 2.091227 2.418431 1.073488 1.824600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702892 0.958386 -0.263387 2 1 0 -0.534108 1.326265 -1.272323 3 1 0 -1.363353 1.659797 0.233677 4 6 0 0.659154 0.915916 0.483337 5 1 0 1.009128 1.935663 0.618271 6 1 0 0.513892 0.480851 1.465030 7 6 0 1.696507 0.135670 -0.286894 8 1 0 1.955253 0.540348 -1.251061 9 6 0 2.276026 -0.969541 0.132663 10 1 0 2.044270 -1.402120 1.088483 11 1 0 3.008158 -1.484729 -0.459650 12 6 0 -1.352700 -0.402078 -0.318611 13 1 0 -0.773673 -1.173004 -0.793754 14 6 0 -2.536971 -0.683761 0.182234 15 1 0 -3.140240 0.060685 0.669066 16 1 0 -2.954075 -1.671314 0.126213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0047088 1.9304772 1.6601209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6613922853 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002334 -0.000299 -0.000079 Ang= 0.27 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=4722941. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660283 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 0.000192010 -0.000076048 0.000286887 2 1 0.000024390 -0.000035835 -0.000053954 3 1 -0.000182534 0.000026364 0.000049855 4 6 0.000071172 -0.000187796 -0.000460517 5 1 -0.000004917 0.000097120 0.000053890 6 1 -0.000016012 0.000002458 0.000017729 7 6 -0.000012135 -0.000020893 0.000294233 8 1 -0.000021599 0.000009448 -0.000067734 9 6 -0.000095378 0.000166776 -0.000088563 10 1 0.000042042 -0.000047368 -0.000008781 11 1 0.000012634 -0.000069692 0.000020533 12 6 -0.000179024 0.000269195 -0.000054436 13 1 0.000116613 -0.000106352 -0.000005036 14 6 0.000095190 -0.000002555 0.000078098 15 1 -0.000019157 -0.000024006 -0.000052905 16 1 -0.000023295 -0.000000816 -0.000009297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460517 RMS 0.000123333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235290 RMS 0.000063902 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.54D-06 DEPred=-7.45D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 1.4218D+00 2.2290D-01 Trust test= 1.01D+00 RLast= 7.43D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00245 0.00280 0.01702 0.01892 Eigenvalues --- 0.02703 0.02723 0.02915 0.03981 0.04404 Eigenvalues --- 0.04641 0.05266 0.05465 0.09140 0.09559 Eigenvalues --- 0.12418 0.13216 0.14699 0.15999 0.16001 Eigenvalues --- 0.16022 0.16068 0.16381 0.20956 0.22050 Eigenvalues --- 0.22310 0.26267 0.28364 0.30556 0.30803 Eigenvalues --- 0.34288 0.37056 0.37187 0.37230 0.37230 Eigenvalues --- 0.37232 0.37236 0.37297 0.37442 0.38885 Eigenvalues --- 0.54043 0.58835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.59395542D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98880 0.12521 -0.13230 0.02746 -0.00916 Iteration 1 RMS(Cart)= 0.00266393 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 0.00003 -0.00002 0.00005 0.00003 2.05434 R2 2.04864 0.00018 -0.00003 0.00044 0.00041 2.04905 R3 2.93642 -0.00024 0.00005 -0.00075 -0.00070 2.93573 R4 2.85102 -0.00013 0.00003 -0.00026 -0.00023 2.85079 R5 2.05327 0.00010 -0.00003 0.00026 0.00024 2.05350 R6 2.04763 0.00002 0.00001 0.00006 0.00006 2.04770 R7 2.85226 -0.00007 0.00001 -0.00027 -0.00026 2.85200 R8 2.03559 0.00004 -0.00001 0.00011 0.00010 2.03569 R9 2.48796 -0.00010 0.00000 -0.00021 -0.00021 2.48775 R10 2.03040 0.00001 0.00000 0.00002 0.00002 2.03043 R11 2.02850 0.00001 0.00000 0.00002 0.00002 2.02852 R12 2.03122 0.00014 -0.00002 0.00034 0.00032 2.03154 R13 2.48748 -0.00002 -0.00001 -0.00010 -0.00011 2.48737 R14 2.03103 0.00002 0.00000 0.00005 0.00004 2.03107 R15 2.02860 -0.00001 0.00000 0.00000 0.00000 2.02859 A1 1.87673 0.00003 -0.00002 0.00027 0.00024 1.87697 A2 1.89564 0.00003 -0.00003 0.00029 0.00027 1.89590 A3 1.91565 -0.00007 0.00004 -0.00056 -0.00052 1.91513 A4 1.90854 -0.00006 0.00006 -0.00035 -0.00030 1.90825 A5 1.91539 0.00002 -0.00003 0.00019 0.00016 1.91555 A6 1.95032 0.00006 -0.00002 0.00017 0.00015 1.95047 A7 1.89269 0.00000 -0.00005 0.00035 0.00030 1.89299 A8 1.90587 -0.00007 0.00005 -0.00031 -0.00027 1.90560 A9 1.95124 0.00020 -0.00003 0.00078 0.00075 1.95199 A10 1.88336 0.00001 0.00003 -0.00037 -0.00034 1.88302 A11 1.90410 -0.00009 -0.00003 -0.00018 -0.00021 1.90389 A12 1.92507 -0.00006 0.00003 -0.00030 -0.00027 1.92480 A13 2.01269 -0.00007 0.00002 -0.00043 -0.00041 2.01228 A14 2.18200 0.00004 -0.00001 0.00026 0.00025 2.18225 A15 2.08849 0.00003 -0.00002 0.00017 0.00015 2.08864 A16 2.12530 0.00002 -0.00001 0.00014 0.00013 2.12543 A17 2.12618 0.00005 -0.00002 0.00032 0.00029 2.12647 A18 2.03170 -0.00007 0.00003 -0.00045 -0.00041 2.03129 A19 2.01630 0.00006 -0.00006 0.00023 0.00016 2.01647 A20 2.17310 0.00005 0.00001 0.00030 0.00031 2.17341 A21 2.09366 -0.00011 0.00006 -0.00052 -0.00047 2.09320 A22 2.12836 0.00003 -0.00001 0.00020 0.00019 2.12855 A23 2.12537 0.00001 -0.00001 0.00007 0.00006 2.12543 A24 2.02946 -0.00004 0.00002 -0.00027 -0.00025 2.02921 D1 1.16690 0.00002 0.00006 -0.00172 -0.00167 1.16523 D2 -3.06822 0.00000 0.00009 -0.00214 -0.00205 -3.07027 D3 -0.93305 0.00001 0.00014 -0.00222 -0.00208 -0.93513 D4 -0.87639 0.00001 0.00007 -0.00201 -0.00194 -0.87833 D5 1.17168 -0.00002 0.00010 -0.00243 -0.00233 1.16935 D6 -2.97634 0.00000 0.00016 -0.00251 -0.00235 -2.97869 D7 -3.00055 -0.00001 0.00008 -0.00212 -0.00204 -3.00259 D8 -0.95248 -0.00003 0.00011 -0.00254 -0.00242 -0.95491 D9 1.18268 -0.00002 0.00017 -0.00261 -0.00245 1.18023 D10 1.08456 0.00002 0.00101 0.00353 0.00454 1.08910 D11 -2.07360 0.00002 0.00122 0.00365 0.00487 -2.06874 D12 -3.13974 0.00002 0.00099 0.00363 0.00462 -3.13512 D13 -0.01472 0.00002 0.00120 0.00375 0.00495 -0.00978 D14 -1.01953 -0.00001 0.00103 0.00342 0.00446 -1.01508 D15 2.10549 -0.00001 0.00124 0.00354 0.00478 2.11027 D16 1.08936 0.00001 -0.00095 0.00285 0.00189 1.09125 D17 -2.04737 0.00004 -0.00007 0.00305 0.00298 -2.04439 D18 -1.00391 -0.00005 -0.00085 0.00203 0.00118 -1.00273 D19 2.14255 -0.00002 0.00003 0.00223 0.00226 2.14481 D20 -3.06969 0.00002 -0.00089 0.00277 0.00188 -3.06781 D21 0.07678 0.00005 -0.00001 0.00297 0.00296 0.07974 D22 -0.00615 0.00002 -0.00003 0.00054 0.00051 -0.00563 D23 3.13988 -0.00005 -0.00099 -0.00044 -0.00143 3.13845 D24 3.14051 0.00005 0.00089 0.00075 0.00164 -3.14103 D25 0.00336 -0.00002 -0.00007 -0.00023 -0.00031 0.00306 D26 0.01083 0.00004 -0.00040 0.00134 0.00095 0.01177 D27 -3.13136 -0.00001 -0.00022 -0.00053 -0.00075 -3.13210 D28 3.13516 0.00004 -0.00018 0.00147 0.00129 3.13645 D29 -0.00702 -0.00001 0.00000 -0.00040 -0.00040 -0.00743 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009913 0.001800 NO RMS Displacement 0.002664 0.001200 NO Predicted change in Energy=-8.689189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.073244 0.653629 -0.092239 2 1 0 -2.631367 1.236788 -0.896277 3 1 0 -4.149759 0.762374 -0.163101 4 6 0 -2.586195 1.231157 1.265211 5 1 0 -3.004211 2.226992 1.385301 6 1 0 -2.963075 0.612552 2.071105 7 6 0 -1.080852 1.316603 1.331321 8 1 0 -0.624775 1.971444 0.607702 9 6 0 -0.323255 0.658603 2.183468 10 1 0 -0.742108 -0.003539 2.918713 11 1 0 0.745763 0.756020 2.183088 12 6 0 -2.696037 -0.798521 -0.249627 13 1 0 -1.644498 -1.013465 -0.188071 14 6 0 -3.556822 -1.777295 -0.432900 15 1 0 -4.615104 -1.600046 -0.494609 16 1 0 -3.239612 -2.798122 -0.531189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087110 0.000000 3 H 1.084311 1.751608 0.000000 4 C 1.553520 2.161967 2.169001 0.000000 5 H 2.159482 2.514978 2.419698 1.086668 0.000000 6 H 2.166536 3.050419 2.534234 1.083594 1.754546 7 C 2.536866 2.715265 3.458130 1.509215 2.128622 8 H 2.867325 2.613060 3.805457 2.197159 2.516282 9 C 3.569496 3.891851 4.489910 2.508368 3.206935 10 H 3.864181 4.434170 4.657928 2.767526 3.527567 11 H 4.446619 4.595502 5.428700 3.488581 4.106401 12 C 1.508574 2.136545 2.134758 2.535033 3.452780 13 H 2.197658 2.557168 3.070922 2.834986 3.850309 14 C 2.501857 3.186830 2.621885 3.588381 4.432330 15 H 2.760124 3.484850 2.430529 3.902454 4.557989 16 H 3.483524 4.096798 3.693371 4.459719 5.383319 6 7 8 9 10 6 H 0.000000 7 C 2.141432 0.000000 8 H 3.075025 1.077240 0.000000 9 C 2.642611 1.316461 2.073042 0.000000 10 H 2.455749 2.092208 3.042219 1.074456 0.000000 11 H 3.713301 2.091957 2.416086 1.073448 1.825331 12 C 2.729145 3.095476 3.563404 3.697736 3.806338 13 H 3.080008 2.838216 3.253117 3.188368 3.389154 14 C 3.511972 4.337639 4.871632 4.820263 4.722514 15 H 3.769307 4.932728 5.467482 5.540177 5.403675 16 H 4.298965 5.006012 5.557266 5.274794 5.094020 11 12 13 14 15 11 H 0.000000 12 C 4.492292 0.000000 13 H 3.803528 1.075046 0.000000 14 C 5.636783 1.316259 2.073731 0.000000 15 H 6.438945 2.094106 3.043443 1.074796 0.000000 16 H 5.990196 2.091209 2.418082 1.073486 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702756 0.958607 -0.262538 2 1 0 -0.535995 1.326093 -1.271970 3 1 0 -1.362928 1.659826 0.235655 4 6 0 0.660105 0.917385 0.481998 5 1 0 1.010748 1.937344 0.614581 6 1 0 0.515929 0.484559 1.464877 7 6 0 1.696664 0.135282 -0.287152 8 1 0 1.955590 0.538895 -1.251777 9 6 0 2.274375 -0.970529 0.132968 10 1 0 2.041289 -1.402870 1.088587 11 1 0 3.005160 -1.487841 -0.459175 12 6 0 -1.351649 -0.402202 -0.316706 13 1 0 -0.771033 -1.174002 -0.788865 14 6 0 -2.537111 -0.683807 0.181206 15 1 0 -3.142915 0.061204 0.664059 16 1 0 -2.953612 -1.671623 0.125377 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0018907 1.9316916 1.6602588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6765778820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 0.000005 0.000116 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661024 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 0.000105884 -0.000044034 0.000128791 2 1 0.000003421 0.000009360 -0.000041505 3 1 -0.000023806 0.000009260 0.000009502 4 6 -0.000034274 -0.000089675 -0.000129541 5 1 0.000001966 0.000013708 0.000013918 6 1 -0.000016723 0.000000828 0.000021442 7 6 -0.000003517 0.000059344 0.000014631 8 1 0.000006940 0.000012468 -0.000005257 9 6 0.000004058 -0.000037366 -0.000039757 10 1 0.000007327 0.000013679 0.000026793 11 1 0.000000541 0.000003871 0.000025545 12 6 -0.000026720 0.000140133 -0.000004506 13 1 0.000002360 -0.000033084 0.000000933 14 6 -0.000010772 -0.000043481 -0.000066277 15 1 -0.000010941 -0.000012851 0.000026665 16 1 -0.000005743 -0.000002161 0.000018624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140133 RMS 0.000045018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085048 RMS 0.000027287 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -7.41D-07 DEPred=-8.69D-07 R= 8.53D-01 Trust test= 8.53D-01 RLast= 1.48D-02 DXMaxT set to 8.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00252 0.00324 0.01706 0.01893 Eigenvalues --- 0.02703 0.02842 0.03074 0.04216 0.04598 Eigenvalues --- 0.04749 0.05294 0.05585 0.09126 0.09535 Eigenvalues --- 0.12483 0.13107 0.14729 0.15798 0.15999 Eigenvalues --- 0.16003 0.16055 0.16115 0.21076 0.21881 Eigenvalues --- 0.22122 0.23634 0.28216 0.30300 0.30829 Eigenvalues --- 0.33950 0.36947 0.37070 0.37227 0.37230 Eigenvalues --- 0.37231 0.37243 0.37257 0.37435 0.37656 Eigenvalues --- 0.53934 0.59387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.22296182D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89745 0.18833 -0.22663 0.10732 0.03354 Iteration 1 RMS(Cart)= 0.00132845 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05434 0.00004 -0.00001 0.00018 0.00017 2.05451 R2 2.04905 0.00002 0.00002 0.00008 0.00010 2.04915 R3 2.93573 -0.00008 0.00002 -0.00041 -0.00039 2.93533 R4 2.85079 -0.00006 -0.00002 -0.00021 -0.00023 2.85056 R5 2.05350 0.00001 -0.00001 0.00006 0.00005 2.05356 R6 2.04770 0.00002 0.00000 0.00004 0.00004 2.04774 R7 2.85200 0.00002 0.00001 0.00006 0.00007 2.85207 R8 2.03569 0.00001 0.00001 0.00002 0.00003 2.03572 R9 2.48775 0.00002 0.00006 -0.00003 0.00003 2.48778 R10 2.03043 0.00001 0.00000 0.00001 0.00001 2.03044 R11 2.02852 0.00000 0.00000 0.00001 0.00000 2.02853 R12 2.03154 0.00001 0.00000 0.00006 0.00006 2.03160 R13 2.48737 0.00006 0.00006 0.00005 0.00011 2.48748 R14 2.03107 0.00001 0.00001 0.00001 0.00001 2.03108 R15 2.02859 0.00000 -0.00001 0.00000 -0.00001 2.02859 A1 1.87697 0.00001 0.00002 -0.00014 -0.00012 1.87685 A2 1.89590 0.00000 0.00001 0.00020 0.00021 1.89611 A3 1.91513 -0.00003 -0.00004 0.00006 0.00002 1.91515 A4 1.90825 -0.00004 -0.00014 -0.00018 -0.00032 1.90792 A5 1.91555 -0.00003 -0.00006 -0.00006 -0.00012 1.91543 A6 1.95047 0.00009 0.00021 0.00012 0.00033 1.95080 A7 1.89299 -0.00002 -0.00006 -0.00005 -0.00010 1.89288 A8 1.90560 -0.00002 0.00003 0.00005 0.00008 1.90569 A9 1.95199 0.00008 0.00010 0.00037 0.00047 1.95246 A10 1.88302 0.00000 0.00002 -0.00022 -0.00020 1.88282 A11 1.90389 -0.00004 -0.00014 -0.00017 -0.00032 1.90357 A12 1.92480 -0.00001 0.00005 0.00000 0.00005 1.92485 A13 2.01228 0.00001 0.00000 0.00004 0.00004 2.01232 A14 2.18225 -0.00001 -0.00004 -0.00003 -0.00007 2.18218 A15 2.08864 0.00000 0.00003 0.00000 0.00003 2.08867 A16 2.12543 0.00001 0.00000 0.00001 0.00002 2.12544 A17 2.12647 0.00001 -0.00001 0.00011 0.00010 2.12657 A18 2.03129 -0.00002 0.00000 -0.00012 -0.00012 2.03117 A19 2.01647 0.00002 0.00004 0.00020 0.00023 2.01670 A20 2.17341 0.00002 -0.00003 0.00011 0.00008 2.17349 A21 2.09320 -0.00004 -0.00001 -0.00030 -0.00031 2.09289 A22 2.12855 0.00001 0.00001 0.00005 0.00005 2.12860 A23 2.12543 0.00000 -0.00002 -0.00001 -0.00002 2.12541 A24 2.02921 -0.00001 0.00001 -0.00004 -0.00003 2.02918 D1 1.16523 0.00000 0.00076 0.00009 0.00086 1.16608 D2 -3.07027 -0.00002 0.00077 -0.00017 0.00060 -3.06967 D3 -0.93513 0.00001 0.00092 0.00011 0.00103 -0.93410 D4 -0.87833 0.00001 0.00081 0.00025 0.00106 -0.87727 D5 1.16935 -0.00001 0.00082 -0.00001 0.00081 1.17016 D6 -2.97869 0.00002 0.00097 0.00027 0.00123 -2.97746 D7 -3.00259 0.00002 0.00085 0.00037 0.00122 -3.00137 D8 -0.95491 0.00000 0.00086 0.00011 0.00097 -0.95394 D9 1.18023 0.00003 0.00100 0.00039 0.00140 1.18163 D10 1.08910 0.00002 0.00003 0.00000 0.00003 1.08913 D11 -2.06874 0.00001 -0.00040 0.00048 0.00008 -2.06866 D12 -3.13512 0.00000 0.00000 -0.00017 -0.00017 -3.13530 D13 -0.00978 -0.00001 -0.00043 0.00030 -0.00013 -0.00990 D14 -1.01508 -0.00002 -0.00009 -0.00036 -0.00045 -1.01553 D15 2.11027 -0.00002 -0.00051 0.00011 -0.00040 2.10986 D16 1.09125 -0.00001 -0.00091 0.00002 -0.00090 1.09035 D17 -2.04439 -0.00001 -0.00049 -0.00069 -0.00117 -2.04556 D18 -1.00273 -0.00001 -0.00081 -0.00004 -0.00085 -1.00358 D19 2.14481 -0.00002 -0.00038 -0.00075 -0.00113 2.14369 D20 -3.06781 0.00002 -0.00077 0.00033 -0.00044 -3.06825 D21 0.07974 0.00001 -0.00035 -0.00037 -0.00072 0.07902 D22 -0.00563 -0.00002 -0.00057 0.00043 -0.00014 -0.00577 D23 3.13845 0.00002 0.00013 0.00021 0.00034 3.13879 D24 -3.14103 -0.00003 -0.00012 -0.00031 -0.00043 -3.14146 D25 0.00306 0.00001 0.00057 -0.00052 0.00005 0.00311 D26 0.01177 -0.00002 0.00035 -0.00106 -0.00071 0.01106 D27 -3.13210 0.00002 0.00062 -0.00038 0.00024 -3.13187 D28 3.13645 -0.00003 -0.00010 -0.00056 -0.00066 3.13579 D29 -0.00743 0.00001 0.00018 0.00011 0.00029 -0.00713 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004316 0.001800 NO RMS Displacement 0.001328 0.001200 NO Predicted change in Energy=-1.932604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072740 0.653202 -0.092366 2 1 0 -2.630702 1.236382 -0.896423 3 1 0 -4.149254 0.762559 -0.163101 4 6 0 -2.585778 1.230198 1.265103 5 1 0 -3.004345 2.225771 1.385700 6 1 0 -2.962357 0.611169 2.070842 7 6 0 -1.080481 1.316877 1.331514 8 1 0 -0.624726 1.971865 0.607801 9 6 0 -0.322632 0.659924 2.184265 10 1 0 -0.741195 -0.002020 2.919863 11 1 0 0.746300 0.758304 2.184416 12 6 0 -2.696543 -0.799026 -0.250287 13 1 0 -1.645143 -1.014916 -0.189114 14 6 0 -3.557969 -1.777289 -0.433689 15 1 0 -4.616227 -1.599544 -0.494479 16 1 0 -3.241360 -2.798283 -0.532146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087200 0.000000 3 H 1.084364 1.751647 0.000000 4 C 1.553312 2.162002 2.168620 0.000000 5 H 2.159243 2.515271 2.418799 1.086695 0.000000 6 H 2.166430 3.050500 2.534195 1.083616 1.754458 7 C 2.537123 2.715395 3.458108 1.509252 2.128445 8 H 2.867381 2.612961 3.805129 2.197234 2.516382 9 C 3.570181 3.892318 4.490401 2.508367 3.206426 10 H 3.865092 4.434853 4.658768 2.767504 3.526834 11 H 4.447454 4.596115 5.429301 3.488634 4.105940 12 C 1.508453 2.136518 2.134601 2.535040 3.452621 13 H 2.197729 2.557334 3.070939 2.835504 3.850912 14 C 2.501847 3.186872 2.621768 3.588318 4.431835 15 H 2.760238 3.485160 2.430516 3.902089 4.557003 16 H 3.483474 4.096843 3.693246 4.459659 5.382883 6 7 8 9 10 6 H 0.000000 7 C 2.141515 0.000000 8 H 3.075142 1.077257 0.000000 9 C 2.642610 1.316476 2.073087 0.000000 10 H 2.455687 2.092237 3.042271 1.074462 0.000000 11 H 3.713311 2.092026 2.416228 1.073449 1.825271 12 C 2.728909 3.096900 3.564628 3.700139 3.808996 13 H 3.080033 2.840495 3.255332 3.191717 3.392465 14 C 3.511717 4.339095 4.872860 4.822976 4.725685 15 H 3.768741 4.933686 5.468278 5.542186 5.406079 16 H 4.298575 5.007711 5.558827 5.277979 5.097674 11 12 13 14 15 11 H 0.000000 12 C 4.495133 0.000000 13 H 3.807487 1.075077 0.000000 14 C 5.640074 1.316317 2.073627 0.000000 15 H 6.441477 2.094194 3.043415 1.074802 0.000000 16 H 5.994202 2.091244 2.417845 1.073482 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702814 0.958000 -0.262569 2 1 0 -0.536018 1.325618 -1.272043 3 1 0 -1.362642 1.659530 0.235757 4 6 0 0.659733 0.916407 0.482088 5 1 0 1.010047 1.936387 0.615608 6 1 0 0.515504 0.482902 1.464685 7 6 0 1.697171 0.135530 -0.287195 8 1 0 1.955853 0.539661 -1.251686 9 6 0 2.276083 -0.969691 0.132872 10 1 0 2.043553 -1.402292 1.088515 11 1 0 3.007673 -1.486078 -0.459086 12 6 0 -1.352530 -0.402277 -0.316846 13 1 0 -0.772661 -1.174550 -0.789220 14 6 0 -2.538141 -0.683308 0.181187 15 1 0 -3.143227 0.061777 0.664839 16 1 0 -2.955100 -1.670930 0.125407 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0088811 1.9299149 1.6593850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6604128108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Gauche3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000006 -0.000050 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661212 A.U. after 8 cycles NFock= 8 Conv=0.42D-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 0.000020160 0.000013774 0.000026155 2 1 -0.000011463 -0.000017568 0.000013005 3 1 0.000004118 -0.000001154 -0.000009430 4 6 -0.000000321 0.000000979 -0.000029403 5 1 -0.000002817 0.000006384 0.000007456 6 1 -0.000001046 -0.000002806 0.000007343 7 6 -0.000004486 0.000003001 0.000005601 8 1 -0.000001163 -0.000004082 -0.000003340 9 6 -0.000002322 -0.000014453 -0.000021702 10 1 0.000002273 0.000000946 0.000007608 11 1 -0.000000266 0.000006427 0.000009862 12 6 -0.000010198 0.000001317 -0.000021780 13 1 0.000000534 0.000002613 -0.000002653 14 6 0.000010448 0.000006815 0.000021794 15 1 -0.000002227 -0.000001874 -0.000010485 16 1 -0.000001226 -0.000000318 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029403 RMS 0.000010559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023702 RMS 0.000005895 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.88D-07 DEPred=-1.93D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 4.20D-03 DXMaxT set to 8.45D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00255 0.00330 0.01706 0.01900 Eigenvalues --- 0.02701 0.02847 0.03165 0.04215 0.04683 Eigenvalues --- 0.05052 0.05235 0.05453 0.09146 0.09312 Eigenvalues --- 0.12426 0.13040 0.14793 0.15388 0.16000 Eigenvalues --- 0.16005 0.16067 0.16127 0.21068 0.21396 Eigenvalues --- 0.22439 0.22927 0.28233 0.30188 0.31464 Eigenvalues --- 0.33747 0.36744 0.37127 0.37227 0.37230 Eigenvalues --- 0.37235 0.37248 0.37273 0.37437 0.37735 Eigenvalues --- 0.54067 0.59580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.57684755D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90422 0.10638 -0.00772 -0.04696 0.04408 Iteration 1 RMS(Cart)= 0.00042663 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 -0.00002 0.00000 -0.00007 -0.00008 2.05443 R2 2.04915 0.00000 0.00001 -0.00001 0.00000 2.04915 R3 2.93533 -0.00002 0.00002 -0.00010 -0.00008 2.93525 R4 2.85056 -0.00001 0.00002 -0.00004 -0.00003 2.85054 R5 2.05356 0.00001 0.00001 0.00002 0.00003 2.05358 R6 2.04774 0.00001 -0.00001 0.00003 0.00003 2.04776 R7 2.85207 -0.00001 -0.00002 0.00000 -0.00002 2.85205 R8 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R9 2.48778 0.00000 0.00000 0.00000 -0.00001 2.48777 R10 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R11 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R12 2.03160 0.00000 0.00001 -0.00001 0.00000 2.03160 R13 2.48748 -0.00001 0.00000 -0.00001 -0.00002 2.48746 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 1.87685 0.00000 0.00003 -0.00007 -0.00004 1.87681 A2 1.89611 0.00000 0.00000 0.00004 0.00005 1.89616 A3 1.91515 -0.00001 -0.00004 -0.00002 -0.00006 1.91509 A4 1.90792 0.00000 0.00001 0.00004 0.00005 1.90797 A5 1.91543 0.00000 0.00002 -0.00004 -0.00001 1.91542 A6 1.95080 0.00000 -0.00003 0.00004 0.00001 1.95081 A7 1.89288 0.00001 0.00005 0.00001 0.00006 1.89294 A8 1.90569 0.00000 -0.00004 0.00003 0.00000 1.90568 A9 1.95246 -0.00001 -0.00001 0.00000 -0.00001 1.95245 A10 1.88282 0.00000 -0.00001 -0.00003 -0.00003 1.88279 A11 1.90357 0.00000 0.00001 0.00001 0.00002 1.90359 A12 1.92485 0.00000 0.00000 -0.00003 -0.00003 1.92482 A13 2.01232 0.00000 -0.00003 0.00001 -0.00001 2.01231 A14 2.18218 0.00000 0.00002 -0.00002 0.00001 2.18219 A15 2.08867 0.00000 0.00000 0.00000 0.00001 2.08868 A16 2.12544 0.00000 0.00001 0.00002 0.00003 2.12547 A17 2.12657 0.00000 0.00001 0.00001 0.00002 2.12659 A18 2.03117 -0.00001 -0.00002 -0.00003 -0.00005 2.03112 A19 2.01670 -0.00001 0.00000 -0.00002 -0.00002 2.01668 A20 2.17349 0.00001 -0.00001 0.00005 0.00004 2.17353 A21 2.09289 0.00000 0.00000 -0.00003 -0.00002 2.09287 A22 2.12860 0.00000 0.00001 0.00002 0.00003 2.12863 A23 2.12541 0.00000 0.00001 -0.00001 0.00000 2.12541 A24 2.02918 0.00000 -0.00002 -0.00001 -0.00003 2.02914 D1 1.16608 0.00000 0.00009 -0.00035 -0.00026 1.16582 D2 -3.06967 0.00000 0.00008 -0.00035 -0.00027 -3.06994 D3 -0.93410 0.00000 0.00005 -0.00037 -0.00032 -0.93442 D4 -0.87727 0.00000 0.00004 -0.00031 -0.00027 -0.87754 D5 1.17016 0.00000 0.00004 -0.00031 -0.00028 1.16988 D6 -2.97746 0.00000 0.00000 -0.00033 -0.00032 -2.97778 D7 -3.00137 0.00000 0.00002 -0.00032 -0.00030 -3.00167 D8 -0.95394 0.00000 0.00002 -0.00032 -0.00030 -0.95424 D9 1.18163 -0.00001 -0.00002 -0.00033 -0.00035 1.18128 D10 1.08913 0.00000 -0.00039 -0.00010 -0.00049 1.08864 D11 -2.06866 0.00000 -0.00052 -0.00012 -0.00064 -2.06930 D12 -3.13530 -0.00001 -0.00035 -0.00023 -0.00058 -3.13588 D13 -0.00990 -0.00001 -0.00049 -0.00024 -0.00074 -0.01064 D14 -1.01553 0.00000 -0.00034 -0.00017 -0.00052 -1.01605 D15 2.10986 0.00000 -0.00048 -0.00019 -0.00067 2.10919 D16 1.09035 0.00000 0.00030 -0.00054 -0.00024 1.09012 D17 -2.04556 0.00000 0.00029 -0.00037 -0.00008 -2.04565 D18 -1.00358 0.00000 0.00024 -0.00056 -0.00032 -1.00390 D19 2.14369 0.00000 0.00023 -0.00039 -0.00016 2.14352 D20 -3.06825 0.00000 0.00025 -0.00052 -0.00027 -3.06852 D21 0.07902 0.00000 0.00024 -0.00035 -0.00012 0.07890 D22 -0.00577 -0.00001 -0.00008 -0.00013 -0.00021 -0.00598 D23 3.13879 0.00001 0.00009 0.00009 0.00019 3.13898 D24 -3.14146 0.00000 -0.00009 0.00004 -0.00005 -3.14151 D25 0.00311 0.00001 0.00008 0.00027 0.00035 0.00345 D26 0.01106 0.00001 0.00029 0.00001 0.00030 0.01136 D27 -3.13187 0.00000 0.00014 -0.00002 0.00011 -3.13175 D28 3.13579 0.00001 0.00015 -0.00001 0.00014 3.13593 D29 -0.00713 0.00000 -0.00001 -0.00004 -0.00005 -0.00718 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.463980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5357 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.639 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3158 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7458 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.7725 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.4542 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1878 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.8677 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8778 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.0665 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.2855 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.2975 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.0296 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6721 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.779 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8433 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.3775 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.5483 -DE/DX = 0.0 ! ! A20 A(1,12,14) 124.5316 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9137 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9599 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7768 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2633 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.8117 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8789 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -53.52 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2641 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0453 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -170.5958 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -171.9658 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -54.6565 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 67.7024 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 62.4028 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -118.5254 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -179.6392 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -0.5673 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -58.1856 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 120.8863 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 62.4727 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -117.2022 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.501 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 122.8241 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -175.7976 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 4.5275 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -0.3306 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.8396 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9923 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.1779 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 0.6335 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.4427 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6674 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072740 0.653202 -0.092366 2 1 0 -2.630702 1.236382 -0.896423 3 1 0 -4.149254 0.762559 -0.163101 4 6 0 -2.585778 1.230198 1.265103 5 1 0 -3.004345 2.225771 1.385700 6 1 0 -2.962357 0.611169 2.070842 7 6 0 -1.080481 1.316877 1.331514 8 1 0 -0.624726 1.971865 0.607801 9 6 0 -0.322632 0.659924 2.184265 10 1 0 -0.741195 -0.002020 2.919863 11 1 0 0.746300 0.758304 2.184416 12 6 0 -2.696543 -0.799026 -0.250287 13 1 0 -1.645143 -1.014916 -0.189114 14 6 0 -3.557969 -1.777289 -0.433689 15 1 0 -4.616227 -1.599544 -0.494479 16 1 0 -3.241360 -2.798283 -0.532146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087200 0.000000 3 H 1.084364 1.751647 0.000000 4 C 1.553312 2.162002 2.168620 0.000000 5 H 2.159243 2.515271 2.418799 1.086695 0.000000 6 H 2.166430 3.050500 2.534195 1.083616 1.754458 7 C 2.537123 2.715395 3.458108 1.509252 2.128445 8 H 2.867381 2.612961 3.805129 2.197234 2.516382 9 C 3.570181 3.892318 4.490401 2.508367 3.206426 10 H 3.865092 4.434853 4.658768 2.767504 3.526834 11 H 4.447454 4.596115 5.429301 3.488634 4.105940 12 C 1.508453 2.136518 2.134601 2.535040 3.452621 13 H 2.197729 2.557334 3.070939 2.835504 3.850912 14 C 2.501847 3.186872 2.621768 3.588318 4.431835 15 H 2.760238 3.485160 2.430516 3.902089 4.557003 16 H 3.483474 4.096843 3.693246 4.459659 5.382883 6 7 8 9 10 6 H 0.000000 7 C 2.141515 0.000000 8 H 3.075142 1.077257 0.000000 9 C 2.642610 1.316476 2.073087 0.000000 10 H 2.455687 2.092237 3.042271 1.074462 0.000000 11 H 3.713311 2.092026 2.416228 1.073449 1.825271 12 C 2.728909 3.096900 3.564628 3.700139 3.808996 13 H 3.080033 2.840495 3.255332 3.191717 3.392465 14 C 3.511717 4.339095 4.872860 4.822976 4.725685 15 H 3.768741 4.933686 5.468278 5.542186 5.406079 16 H 4.298575 5.007711 5.558827 5.277979 5.097674 11 12 13 14 15 11 H 0.000000 12 C 4.495133 0.000000 13 H 3.807487 1.075077 0.000000 14 C 5.640074 1.316317 2.073627 0.000000 15 H 6.441477 2.094194 3.043415 1.074802 0.000000 16 H 5.994202 2.091244 2.417845 1.073482 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702814 0.958000 -0.262569 2 1 0 -0.536018 1.325618 -1.272043 3 1 0 -1.362642 1.659530 0.235757 4 6 0 0.659733 0.916407 0.482088 5 1 0 1.010047 1.936387 0.615608 6 1 0 0.515504 0.482902 1.464685 7 6 0 1.697171 0.135530 -0.287195 8 1 0 1.955853 0.539661 -1.251686 9 6 0 2.276083 -0.969691 0.132872 10 1 0 2.043553 -1.402292 1.088515 11 1 0 3.007673 -1.486078 -0.459086 12 6 0 -1.352530 -0.402277 -0.316846 13 1 0 -0.772661 -1.174550 -0.789220 14 6 0 -2.538141 -0.683308 0.181187 15 1 0 -3.143227 0.061777 0.664839 16 1 0 -2.955100 -1.670930 0.125407 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0088811 1.9299149 1.6593850 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54803 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36990 -0.35244 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35806 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43549 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59830 0.60599 0.86678 0.87428 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96972 1.01302 1.02697 1.04079 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11573 1.11996 1.14072 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29577 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40319 1.43621 Alpha virt. eigenvalues -- 1.44691 1.53737 1.59664 1.63879 1.66029 Alpha virt. eigenvalues -- 1.73922 1.77063 2.01325 2.08151 2.32999 Alpha virt. eigenvalues -- 2.48420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462583 0.383743 0.393963 0.248864 -0.044839 -0.041340 2 H 0.383743 0.514250 -0.023279 -0.048716 -0.000456 0.003157 3 H 0.393963 -0.023279 0.491673 -0.037512 -0.002193 -0.000743 4 C 0.248864 -0.048716 -0.037512 5.455942 0.386851 0.388730 5 H -0.044839 -0.000456 -0.002193 0.386851 0.503824 -0.021918 6 H -0.041340 0.003157 -0.000743 0.388730 -0.021918 0.489407 7 C -0.091463 -0.001454 0.003525 0.270164 -0.048694 -0.048850 8 H 0.000038 0.001978 -0.000037 -0.040628 -0.000655 0.002209 9 C 0.000614 0.000181 -0.000048 -0.078902 0.001061 0.001849 10 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002247 11 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 12 C 0.265653 -0.048365 -0.050611 -0.090452 0.004085 -0.000314 13 H -0.039528 -0.000046 0.002172 -0.001730 0.000021 0.000339 14 C -0.080361 0.000661 0.001974 0.000542 -0.000026 0.000861 15 H -0.001840 0.000083 0.002396 0.000012 -0.000001 0.000046 16 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 7 8 9 10 11 12 1 C -0.091463 0.000038 0.000614 0.000001 -0.000071 0.265653 2 H -0.001454 0.001978 0.000181 0.000006 0.000000 -0.048365 3 H 0.003525 -0.000037 -0.000048 0.000000 0.000001 -0.050611 4 C 0.270164 -0.040628 -0.078902 -0.001786 0.002579 -0.090452 5 H -0.048694 -0.000655 0.001061 0.000055 -0.000063 0.004085 6 H -0.048850 0.002209 0.001849 0.002247 0.000054 -0.000314 7 C 5.288881 0.397757 0.541966 -0.054382 -0.051578 -0.000164 8 H 0.397757 0.460399 -0.041058 0.002299 -0.002096 0.000154 9 C 0.541966 -0.041058 5.195669 0.399410 0.395995 0.000109 10 H -0.054382 0.002299 0.399410 0.464952 -0.021367 0.000066 11 H -0.051578 -0.002096 0.395995 -0.021367 0.466337 0.000002 12 C -0.000164 0.000154 0.000109 0.000066 0.000002 5.290719 13 H 0.004261 0.000078 0.001676 0.000050 0.000035 0.394981 14 C 0.000198 0.000000 0.000054 0.000004 0.000000 0.544565 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054821 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051773 13 14 15 16 1 C -0.039528 -0.080361 -0.001840 0.002671 2 H -0.000046 0.000661 0.000083 -0.000066 3 H 0.002172 0.001974 0.002396 0.000058 4 C -0.001730 0.000542 0.000012 -0.000070 5 H 0.000021 -0.000026 -0.000001 0.000001 6 H 0.000339 0.000861 0.000046 -0.000011 7 C 0.004261 0.000198 -0.000001 0.000001 8 H 0.000078 0.000000 0.000000 0.000000 9 C 0.001676 0.000054 0.000000 0.000000 10 H 0.000050 0.000004 0.000000 0.000000 11 H 0.000035 0.000000 0.000000 0.000000 12 C 0.394981 0.544565 -0.054821 -0.051773 13 H 0.441867 -0.038965 0.002189 -0.001940 14 C -0.038965 5.195739 0.399799 0.396777 15 H 0.002189 0.399799 0.472542 -0.021970 16 H -0.001940 0.396777 -0.021970 0.467841 Mulliken charges: 1 1 C -0.458688 2 H 0.218323 3 H 0.218662 4 C -0.453890 5 H 0.222947 6 H 0.224276 7 C -0.210167 8 H 0.219561 9 C -0.418575 10 H 0.208445 11 H 0.210171 12 C -0.203834 13 H 0.234542 14 C -0.421823 15 H 0.201567 16 H 0.208481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021703 4 C -0.006667 7 C 0.009394 9 C 0.000041 12 C 0.030708 14 C -0.011774 Electronic spatial extent (au): = 772.0968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2968 Z= -0.0516 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4368 ZZ= -39.2205 XY= -0.8906 XZ= -2.1011 YZ= -0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1471 YY= 1.4654 ZZ= -0.3183 XY= -0.8906 XZ= -2.1011 YZ= -0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7584 YYY= -0.4743 ZZZ= -0.0851 XYY= -0.1307 XXY= -4.9240 XXZ= 1.0486 XZZ= 4.0094 YZZ= 0.8164 YYZ= 0.1332 XYZ= -1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9463 YYYY= -212.8725 ZZZZ= -89.9867 XXXY= -11.2252 XXXZ= -30.2875 YYYX= 2.8045 YYYZ= 1.4216 ZZZX= -2.5783 ZZZY= -2.9722 XXYY= -148.5456 XXZZ= -145.8997 YYZZ= -50.9549 XXYZ= 1.2995 YYXZ= 0.0184 ZZXY= -3.3549 N-N= 2.176604128108D+02 E-N=-9.735374361469D+02 KE= 2.312808746208D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RHF|3-21G|C6H10|ZG1312|23-Nov-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.0727396167,0.6532024083,-0.092366163|H,-2.630702 492,1.2363817224,-0.8964233692|H,-4.1492540128,0.7625594996,-0.1631013 612|C,-2.5857780369,1.2301984175,1.2651029984|H,-3.004344818,2.2257710 071,1.385699813|H,-2.9623566742,0.6111686206,2.0708418347|C,-1.0804810 182,1.316876595,1.3315139371|H,-0.6247262282,1.9718646665,0.6078007862 |C,-0.3226316475,0.6599236491,2.1842654662|H,-0.7411948188,-0.00202009 38,2.9198625848|H,0.7462997935,0.7583042135,2.1844162826|C,-2.69654260 49,-0.7990257513,-0.2502868266|H,-1.6451432718,-1.0149163493,-0.189114 0658|C,-3.5579685479,-1.7772888503,-0.4336891153|H,-4.616227181,-1.599 5441524,-0.4944792554|H,-3.2413601847,-2.7982832325,-0.5321459364||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=4.195e-009|RMSF=1 .056e-005|Dipole=-0.0146756,0.1331195,-0.0033619|Quadrupole=1.3850187, 0.2217446,-1.6067633,-0.2599599,-0.1234353,-1.2334166|PG=C01 [X(C6H10) ]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 16:08:23 2015.