Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6244. 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 14-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1 _opt1_product.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -1.82905 2.97174 -0.00168 H -2.41739 3.86546 -0.00297 C -2.52665 1.76353 -0.00068 H -3.59481 1.82621 -0.00043 C -0.43422 2.97182 -0.0012 H -0.12519 3.5062 -0.87517 H -0.1259 3.50766 0.87213 C 0.26343 1.76331 0. H 0.88194 1.76253 -0.87312 H 0.88044 1.76341 0.87418 C -0.43411 0.55556 0. H -0.12512 0.02062 0.87365 H -0.12512 0.02062 -0.87365 C -1.82927 0.55556 0. H -2.13822 0.02109 0.87395 H -2.13831 0.02016 -0.87335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3951 estimate D2E/DX2 ! ! R3 R(1,5) 1.3948 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,14) 1.3948 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.3954 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.3952 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.6414 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.3539 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.0047 estimate D2E/DX2 ! ! A4 A(1,3,4) 116.6435 estimate D2E/DX2 ! ! A5 A(1,3,14) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,14) 123.3564 estimate D2E/DX2 ! ! A7 A(1,5,6) 106.7723 estimate D2E/DX2 ! ! A8 A(1,5,7) 106.7658 estimate D2E/DX2 ! ! A9 A(1,5,8) 119.994 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 106.7881 estimate D2E/DX2 ! ! A12 A(7,5,8) 106.7947 estimate D2E/DX2 ! ! A13 A(5,8,9) 106.7939 estimate D2E/DX2 ! ! A14 A(5,8,10) 106.793 estimate D2E/DX2 ! ! A15 A(5,8,11) 119.9942 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 106.7665 estimate D2E/DX2 ! ! A18 A(10,8,11) 106.7674 estimate D2E/DX2 ! ! A19 A(8,11,12) 106.768 estimate D2E/DX2 ! ! A20 A(8,11,13) 106.7682 estimate D2E/DX2 ! ! A21 A(8,11,14) 120.0086 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.7848 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.7846 estimate D2E/DX2 ! ! A25 A(3,14,11) 119.9985 estimate D2E/DX2 ! ! A26 A(3,14,15) 106.7753 estimate D2E/DX2 ! ! A27 A(3,14,16) 106.7705 estimate D2E/DX2 ! ! A28 A(11,14,15) 106.7828 estimate D2E/DX2 ! ! A29 A(11,14,16) 106.7876 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0515 estimate D2E/DX2 ! ! D2 D(2,1,3,14) 179.9521 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.9588 estimate D2E/DX2 ! ! D4 D(5,1,3,14) -0.0376 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -58.4906 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 58.5356 estimate D2E/DX2 ! ! D7 D(2,1,5,8) -179.9759 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 121.4984 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -121.4754 estimate D2E/DX2 ! ! D10 D(3,1,5,8) 0.0131 estimate D2E/DX2 ! ! D11 D(1,3,14,11) 0.0149 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 121.4987 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -121.4713 estimate D2E/DX2 ! ! D14 D(4,3,14,11) -179.9813 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -58.4975 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 58.5325 estimate D2E/DX2 ! ! D17 D(1,5,8,9) 121.5088 estimate D2E/DX2 ! ! D18 D(1,5,8,10) -121.441 estimate D2E/DX2 ! ! D19 D(1,5,8,11) 0.0341 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 0.0313 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 117.0815 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -121.4434 estimate D2E/DX2 ! ! D23 D(7,5,8,9) -117.017 estimate D2E/DX2 ! ! D24 D(7,5,8,10) 0.0333 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 121.5084 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -121.5443 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 121.4304 estimate D2E/DX2 ! ! D28 D(5,8,11,14) -0.0568 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 116.9676 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -0.0577 estimate D2E/DX2 ! ! D31 D(9,8,11,14) -121.545 estimate D2E/DX2 ! ! D32 D(10,8,11,12) -0.0566 estimate D2E/DX2 ! ! D33 D(10,8,11,13) -117.0818 estimate D2E/DX2 ! ! D34 D(10,8,11,14) 121.4309 estimate D2E/DX2 ! ! D35 D(8,11,14,3) 0.0323 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -121.4478 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 121.5101 estimate D2E/DX2 ! ! D38 D(12,11,14,3) 121.5115 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.0313 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -117.0108 estimate D2E/DX2 ! ! D41 D(13,11,14,3) -121.4469 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 117.073 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.0308 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.829049 2.971738 -0.001678 2 1 0 -2.417395 3.865464 -0.002965 3 6 0 -2.526650 1.763532 -0.000682 4 1 0 -3.594813 1.826206 -0.000425 5 6 0 -0.434224 2.971816 -0.001199 6 1 0 -0.125185 3.506205 -0.875169 7 1 0 -0.125902 3.507659 0.872133 8 6 0 0.263430 1.763307 0.000000 9 1 0 0.881945 1.762528 -0.873120 10 1 0 0.880444 1.763414 0.874182 11 6 0 -0.434108 0.555556 0.000000 12 1 0 -0.125115 0.020619 0.873651 13 1 0 -0.125120 0.020617 -0.873651 14 6 0 -1.829268 0.555556 0.000000 15 1 0 -2.138224 0.021091 0.873953 16 1 0 -2.138311 0.020155 -0.873349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.395138 2.104772 0.000000 4 H 2.104796 2.354760 1.070000 0.000000 5 C 1.394825 2.175219 2.416236 3.361807 0.000000 6 H 1.987912 2.478716 3.093327 3.952960 1.070000 7 H 1.987830 2.478863 3.093118 3.952466 1.070000 8 C 2.416356 3.406743 2.790080 3.858756 1.395427 9 H 3.093717 4.008136 3.518475 4.561470 1.988699 10 H 3.093304 4.007960 3.517624 4.560351 1.988687 11 C 2.789946 3.858618 2.416183 3.406554 2.416260 12 H 3.518336 4.561341 3.093473 4.007862 3.093618 13 H 3.517503 4.560205 3.093085 4.007674 3.092942 14 C 2.416183 3.361755 1.394829 2.175247 2.790065 15 H 3.093321 3.952989 1.987953 2.478836 3.517994 16 H 3.093104 3.952450 1.987892 2.478954 3.518076 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 1.988627 1.988709 0.000000 9 H 2.013634 2.665923 1.070000 0.000000 10 H 2.666240 2.013735 1.070000 1.747303 0.000000 11 C 3.093167 3.093626 1.394712 1.987742 1.987753 12 H 3.899702 3.487040 1.987761 2.664512 2.012084 13 H 3.485588 3.899645 1.987764 2.012073 2.665224 14 C 3.517975 3.518094 2.416205 3.093509 3.092839 15 H 4.388367 4.025618 3.093065 3.899524 3.485404 16 H 4.025571 4.388529 3.093489 3.486805 3.899448 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.395160 1.988356 1.988353 0.000000 15 H 1.988330 2.013109 2.665842 1.070000 0.000000 16 H 1.988392 2.665515 2.013192 1.070000 1.747303 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 -0.698222 1.265161 0.000193 2 1 0 -1.178510 2.221311 0.000807 3 6 0 0.696916 1.265885 -0.000215 4 1 0 1.176249 2.222515 -0.000740 5 6 0 -1.395107 0.056903 0.000015 6 1 0 -2.012789 0.056588 0.873724 7 1 0 -2.012954 0.057076 -0.873578 8 6 0 -0.696739 -1.151194 -0.000295 9 1 0 -1.005427 -1.686955 0.872958 10 1 0 -1.004707 -1.686072 -0.874344 11 6 0 0.697973 -1.150297 0.000293 12 1 0 1.007376 -1.685639 -0.872965 13 1 0 1.006644 -1.684776 0.874337 14 6 0 1.394958 0.058290 -0.000008 15 1 0 2.012664 0.058496 -0.873701 16 1 0 2.012781 0.058963 0.873602 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1662817 5.0834280 2.7327872 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 151.1964823197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.101885862012 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0047 ********************************************************************** 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) Virtual (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 -- -1.17998 -1.03305 -0.98828 -0.81462 -0.79368 Alpha occ. eigenvalues -- -0.65492 -0.63733 -0.58381 -0.55580 -0.54509 Alpha occ. eigenvalues -- -0.49092 -0.48505 -0.48144 -0.41833 -0.40778 Alpha occ. eigenvalues -- -0.39241 -0.32528 Alpha virt. eigenvalues -- 0.04878 0.15900 0.16203 0.18756 0.19112 Alpha virt. eigenvalues -- 0.19755 0.19783 0.21358 0.22874 0.22954 Alpha virt. eigenvalues -- 0.23272 0.24104 0.24232 0.24643 0.25814 Alpha virt. eigenvalues -- 0.25979 0.26570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159332 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159311 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271202 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852989 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852975 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.262362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866336 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866328 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.866323 0.000000 0.000000 0.000000 14 C 0.000000 4.271231 0.000000 0.000000 15 H 0.000000 0.000000 0.852979 0.000000 16 H 0.000000 0.000000 0.000000 0.852966 Mulliken charges: 1 1 C -0.159332 2 H 0.131559 3 C -0.159311 4 H 0.131561 5 C -0.271202 6 H 0.147011 7 H 0.147025 8 C -0.262362 9 H 0.133657 10 H 0.133664 11 C -0.262441 12 H 0.133672 13 H 0.133677 14 C -0.271231 15 H 0.147021 16 H 0.147034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027773 3 C -0.027750 5 C 0.022834 8 C 0.004959 11 C 0.004908 14 C 0.022824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.5763 Z= 0.0001 Tot= 0.5763 N-N= 1.511964823197D+02 E-N=-2.589804152782D+02 KE=-2.163320838099D+01 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 -0.124321192 -0.057567104 0.000005131 2 1 0.000515947 0.012022724 0.000006748 3 6 -0.012305618 0.136443760 -0.000088833 4 1 -0.010150502 -0.006457882 -0.000008732 5 6 0.001720438 0.103050640 -0.000106747 6 1 0.011677297 0.028439505 -0.024042779 7 1 0.011667170 0.028471079 0.024005060 8 6 0.102941682 0.000892027 0.000108679 9 1 0.031361575 0.000243337 -0.022918473 10 1 0.031317984 0.000265987 0.022977437 11 6 0.050992120 -0.089587542 -0.000018480 12 1 0.015480694 -0.027276846 0.022959412 13 1 0.015477575 -0.027273871 -0.022964573 14 6 -0.088695518 -0.052990127 0.000058026 15 1 -0.018842834 -0.024324099 0.024048760 16 1 -0.018836817 -0.024351587 -0.024020636 ------------------------------------------------------------------- Cartesian Forces: Max 0.136443760 RMS 0.043894802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162401882 RMS 0.036728294 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03840 0.04021 0.04580 0.04869 0.06109 Eigenvalues --- 0.06299 0.06706 0.06784 0.09650 0.10169 Eigenvalues --- 0.10172 0.10962 0.10964 0.11570 0.13003 Eigenvalues --- 0.13401 0.16000 0.16000 0.22035 0.22183 Eigenvalues --- 0.22206 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42238 0.42325 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.90539127D-01 EMin= 2.15205577D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.05586910 RMS(Int)= 0.00031774 Iteration 2 RMS(Cart)= 0.00031704 RMS(Int)= 0.00019203 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00019203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00976 0.00000 0.00946 0.00946 2.03146 R2 2.63643 -0.02716 0.00000 -0.02702 -0.02744 2.60899 R3 2.63584 0.11024 0.00000 0.08953 0.08931 2.72514 R4 2.02201 0.00975 0.00000 0.00945 0.00945 2.03146 R5 2.63584 0.11021 0.00000 0.08952 0.08930 2.72515 R6 2.02201 0.03721 0.00000 0.03606 0.03606 2.05807 R7 2.02201 0.03721 0.00000 0.03606 0.03606 2.05807 R8 2.63697 0.16205 0.00000 0.13725 0.13746 2.77443 R9 2.02201 0.03683 0.00000 0.03569 0.03569 2.05770 R10 2.02201 0.03683 0.00000 0.03569 0.03569 2.05770 R11 2.63562 0.16090 0.00000 0.13826 0.13867 2.77430 R12 2.02201 0.03685 0.00000 0.03571 0.03571 2.05772 R13 2.02201 0.03686 0.00000 0.03571 0.03571 2.05772 R14 2.63647 0.16240 0.00000 0.13747 0.13768 2.77415 R15 2.02201 0.03723 0.00000 0.03608 0.03608 2.05809 R16 2.02201 0.03723 0.00000 0.03608 0.03608 2.05809 A1 2.03578 -0.00819 0.00000 -0.00345 -0.00310 2.03267 A2 2.15293 -0.02243 0.00000 -0.02560 -0.02526 2.12768 A3 2.09448 0.03063 0.00000 0.02905 0.02836 2.12283 A4 2.03581 -0.00819 0.00000 -0.00345 -0.00310 2.03271 A5 2.09440 0.03061 0.00000 0.02905 0.02836 2.12275 A6 2.15298 -0.02242 0.00000 -0.02560 -0.02526 2.12772 A7 1.86353 0.00068 0.00000 0.00033 0.00038 1.86391 A8 1.86341 0.00068 0.00000 0.00034 0.00039 1.86381 A9 2.09429 -0.00862 0.00000 -0.01141 -0.01143 2.08286 A10 1.91063 -0.00794 0.00000 -0.01499 -0.01506 1.89557 A11 1.86380 0.00722 0.00000 0.01203 0.01204 1.87584 A12 1.86392 0.00720 0.00000 0.01200 0.01200 1.87592 A13 1.86391 0.00755 0.00000 0.00752 0.00736 1.87126 A14 1.86389 0.00753 0.00000 0.00751 0.00735 1.87124 A15 2.09429 -0.02192 0.00000 -0.01759 -0.01688 2.07742 A16 1.91063 -0.00934 0.00000 -0.01523 -0.01517 1.89547 A17 1.86343 0.00789 0.00000 0.00816 0.00800 1.87143 A18 1.86344 0.00789 0.00000 0.00817 0.00800 1.87144 A19 1.86345 0.00789 0.00000 0.00814 0.00798 1.87143 A20 1.86346 0.00790 0.00000 0.00815 0.00798 1.87144 A21 2.09455 -0.02199 0.00000 -0.01766 -0.01694 2.07760 A22 1.91063 -0.00935 0.00000 -0.01524 -0.01518 1.89545 A23 1.86375 0.00759 0.00000 0.00758 0.00742 1.87116 A24 1.86374 0.00757 0.00000 0.00757 0.00741 1.87115 A25 2.09437 -0.00870 0.00000 -0.01145 -0.01147 2.08290 A26 1.86358 0.00068 0.00000 0.00031 0.00036 1.86394 A27 1.86350 0.00068 0.00000 0.00031 0.00036 1.86386 A28 1.86371 0.00726 0.00000 0.01208 0.01209 1.87580 A29 1.86380 0.00725 0.00000 0.01206 0.01206 1.87586 A30 1.91063 -0.00796 0.00000 -0.01501 -0.01508 1.89556 D1 -0.00090 0.00001 0.00000 0.00003 0.00003 -0.00087 D2 3.14076 0.00000 0.00000 0.00002 0.00002 3.14078 D3 3.14087 0.00000 0.00000 0.00001 0.00001 3.14088 D4 -0.00066 -0.00001 0.00000 0.00000 0.00000 -0.00065 D5 -1.02085 0.00425 0.00000 0.00848 0.00848 -1.01237 D6 1.02164 -0.00426 0.00000 -0.00850 -0.00850 1.01314 D7 -3.14117 -0.00002 0.00000 -0.00003 -0.00003 -3.14120 D8 2.12055 0.00426 0.00000 0.00850 0.00850 2.12905 D9 -2.12015 -0.00424 0.00000 -0.00848 -0.00848 -2.12863 D10 0.00023 -0.00001 0.00000 -0.00001 -0.00001 0.00022 D11 0.00026 -0.00001 0.00000 -0.00001 -0.00001 0.00025 D12 2.12055 0.00426 0.00000 0.00852 0.00852 2.12907 D13 -2.12007 -0.00426 0.00000 -0.00851 -0.00851 -2.12858 D14 -3.14127 -0.00001 0.00000 -0.00002 -0.00002 -3.14129 D15 -1.02097 0.00426 0.00000 0.00851 0.00851 -1.01247 D16 1.02159 -0.00426 0.00000 -0.00852 -0.00852 1.01307 D17 2.12073 0.00169 0.00000 0.00510 0.00514 2.12587 D18 -2.11954 -0.00167 0.00000 -0.00508 -0.00511 -2.12466 D19 0.00060 0.00001 0.00000 0.00001 0.00001 0.00061 D20 0.00055 0.00064 0.00000 0.00236 0.00242 0.00297 D21 2.04346 -0.00271 0.00000 -0.00782 -0.00783 2.03563 D22 -2.11959 -0.00103 0.00000 -0.00274 -0.00270 -2.12229 D23 -2.04233 0.00271 0.00000 0.00783 0.00783 -2.03450 D24 0.00058 -0.00064 0.00000 -0.00235 -0.00242 -0.00184 D25 2.12072 0.00104 0.00000 0.00274 0.00270 2.12343 D26 -2.12135 -0.00151 0.00000 -0.00479 -0.00482 -2.12617 D27 2.11936 0.00152 0.00000 0.00479 0.00483 2.12419 D28 -0.00099 0.00001 0.00000 0.00001 0.00001 -0.00098 D29 2.04147 -0.00303 0.00000 -0.00956 -0.00963 2.03184 D30 -0.00101 0.00001 0.00000 0.00002 0.00002 -0.00099 D31 -2.12136 -0.00150 0.00000 -0.00477 -0.00480 -2.12616 D32 -0.00099 -0.00001 0.00000 -0.00002 -0.00002 -0.00101 D33 -2.04346 0.00303 0.00000 0.00956 0.00963 -2.03383 D34 2.11937 0.00152 0.00000 0.00478 0.00481 2.12418 D35 0.00056 0.00001 0.00000 0.00001 0.00001 0.00058 D36 -2.11966 -0.00102 0.00000 -0.00272 -0.00269 -2.12235 D37 2.12075 0.00102 0.00000 0.00272 0.00269 2.12344 D38 2.12077 0.00168 0.00000 0.00508 0.00512 2.12589 D39 0.00055 0.00064 0.00000 0.00235 0.00242 0.00297 D40 -2.04222 0.00269 0.00000 0.00779 0.00780 -2.03443 D41 -2.11965 -0.00166 0.00000 -0.00506 -0.00509 -2.12474 D42 2.04331 -0.00269 0.00000 -0.00779 -0.00779 2.03552 D43 0.00054 -0.00064 0.00000 -0.00235 -0.00242 -0.00188 Item Value Threshold Converged? Maximum Force 0.162402 0.000450 NO RMS Force 0.036728 0.000300 NO Maximum Displacement 0.158013 0.001800 NO RMS Displacement 0.055865 0.001200 NO Predicted change in Energy=-8.424854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867493 2.985544 -0.001692 2 1 0 -2.461357 3.881623 -0.002968 3 6 0 -2.557852 1.789924 -0.000711 4 1 0 -3.630807 1.856238 -0.000468 5 6 0 -0.425990 3.026488 -0.001236 6 1 0 -0.126816 3.586583 -0.886047 7 1 0 -0.127528 3.588030 0.882898 8 6 0 0.329430 1.767579 0.000030 9 1 0 0.965562 1.772568 -0.883704 10 1 0 0.964038 1.773459 0.884855 11 6 0 -0.404759 0.496254 0.000024 12 1 0 -0.091894 -0.056791 0.884308 13 1 0 -0.091899 -0.056791 -0.884262 14 6 0 -1.872564 0.521069 0.000016 15 1 0 -2.208776 -0.017683 0.884794 16 1 0 -2.208842 -0.018632 -0.884157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075004 0.000000 3 C 1.380617 2.093924 0.000000 4 H 2.093946 2.338761 1.075002 0.000000 5 C 1.442084 2.207708 2.464533 3.411794 0.000000 6 H 2.042862 2.513356 3.149879 4.007031 1.089084 7 H 2.042784 2.513506 3.149670 4.006545 1.089083 8 C 2.511954 3.501097 2.887369 3.961230 1.468166 9 H 3.205535 4.119172 3.632413 4.681209 2.070624 10 H 3.205102 4.118970 3.631558 4.680091 2.070608 11 C 2.887240 3.961101 2.511851 3.500992 2.530323 12 H 3.632292 4.681101 3.205396 4.119031 3.225277 13 H 3.631455 4.679969 3.204988 4.118816 3.224587 14 C 2.464480 3.411745 1.442087 2.207735 2.893043 15 H 3.149873 4.007057 2.042895 2.513453 3.637355 16 H 3.149656 4.006525 2.042832 2.513569 3.637425 6 7 8 9 10 6 H 0.000000 7 H 1.768946 0.000000 8 C 2.074143 2.074200 0.000000 9 H 2.117533 2.758918 1.088886 0.000000 10 H 2.759253 2.117590 1.088887 1.768560 0.000000 11 C 3.226842 3.227290 1.468095 2.070684 2.070697 12 H 4.050870 3.644995 2.070697 2.755110 2.113009 13 H 3.643541 4.050783 2.070705 2.113001 2.755829 14 C 3.637323 3.637427 2.530330 3.225239 3.224552 15 H 4.523402 4.163263 3.226834 4.050802 3.643479 16 H 4.163220 4.523534 3.227253 3.644891 4.050699 11 12 13 14 15 11 C 0.000000 12 H 1.088899 0.000000 13 H 1.088900 1.768570 0.000000 14 C 1.468015 2.070430 2.070420 0.000000 15 H 2.073987 2.117243 2.759032 1.089093 0.000000 16 H 2.074029 2.758694 2.117287 1.089092 1.768951 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 -0.690162 1.304622 0.000195 2 1 0 -1.169127 2.267028 0.000798 3 6 0 0.690455 1.304495 -0.000215 4 1 0 1.169633 2.266793 -0.000735 5 6 0 -1.446537 0.076819 0.000031 6 1 0 -2.081543 0.098296 0.884570 7 1 0 -2.081709 0.098763 -0.884376 8 6 0 -0.734174 -1.206946 -0.000308 9 1 0 -1.056999 -1.754878 0.883563 10 1 0 -1.056277 -1.753985 -0.884996 11 6 0 0.733921 -1.206979 0.000306 12 1 0 1.056731 -1.754930 -0.883575 13 1 0 1.056002 -1.754054 0.884995 14 6 0 1.446506 0.076488 -0.000024 15 1 0 2.081554 0.097758 -0.884550 16 1 0 2.081677 0.098213 0.884401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8127793 4.7850233 2.5522565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.1298747019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt1_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 0.000314 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.288294503409E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0013 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 -0.065987342 -0.052652763 0.000017954 2 1 0.003514822 0.010110091 0.000009760 3 6 0.012616265 0.083466957 -0.000054773 4 1 -0.006996120 -0.008098402 -0.000008303 5 6 -0.000199949 0.042390048 -0.000057430 6 1 0.006670121 0.014953520 -0.011387915 7 1 0.006668299 0.014967777 0.011369393 8 6 0.035759987 0.000173197 0.000048760 9 1 0.015597345 0.000274951 -0.009714170 10 1 0.015577706 0.000283545 0.009744375 11 6 0.017852480 -0.031073114 -0.000016589 12 1 0.007566199 -0.013639859 0.009729103 13 1 0.007564757 -0.013637272 -0.009732652 14 6 -0.036933095 -0.021013881 0.000038024 15 1 -0.009637810 -0.013245137 0.011386332 16 1 -0.009633663 -0.013259659 -0.011371870 ------------------------------------------------------------------- Cartesian Forces: Max 0.083466957 RMS 0.022168885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066254685 RMS 0.016005812 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.31D-02 DEPred=-8.42D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0613D-01 Trust test= 8.67D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02157 Eigenvalues --- 0.03837 0.04042 0.04621 0.04892 0.06109 Eigenvalues --- 0.06319 0.06717 0.06771 0.09563 0.10059 Eigenvalues --- 0.10061 0.10919 0.10955 0.11495 0.12937 Eigenvalues --- 0.13343 0.15884 0.16000 0.22025 0.22075 Eigenvalues --- 0.22151 0.37168 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37576 0.42475 0.42531 0.45725 0.46445 Eigenvalues --- 0.46470 0.70026 RFO step: Lambda=-1.13768315D-02 EMin= 2.15211986D-02 Quartic linear search produced a step of 1.06115. Iteration 1 RMS(Cart)= 0.06634545 RMS(Int)= 0.00114165 Iteration 2 RMS(Cart)= 0.00158091 RMS(Int)= 0.00037813 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00037813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03146 0.00649 0.01003 0.01298 0.02301 2.05448 R2 2.60899 -0.03104 -0.02912 -0.08451 -0.11439 2.49460 R3 2.72514 0.04738 0.09477 0.00018 0.09451 2.81966 R4 2.03146 0.00648 0.01003 0.01297 0.02300 2.05446 R5 2.72515 0.04737 0.09476 0.00019 0.09452 2.81967 R6 2.05807 0.01877 0.03827 0.01752 0.05579 2.11386 R7 2.05807 0.01877 0.03827 0.01753 0.05579 2.11386 R8 2.77443 0.06597 0.14586 -0.01485 0.13138 2.90581 R9 2.05770 0.01700 0.03787 0.00885 0.04672 2.10442 R10 2.05770 0.01700 0.03787 0.00885 0.04672 2.10442 R11 2.77430 0.06625 0.14715 -0.01129 0.13662 2.91092 R12 2.05772 0.01700 0.03790 0.00882 0.04672 2.10444 R13 2.05772 0.01700 0.03790 0.00882 0.04672 2.10444 R14 2.77415 0.06611 0.14609 -0.01493 0.13153 2.90568 R15 2.05809 0.01878 0.03829 0.01750 0.05578 2.11387 R16 2.05809 0.01878 0.03829 0.01750 0.05579 2.11387 A1 2.03267 0.00093 -0.00329 0.06129 0.05868 2.09136 A2 2.12768 -0.01637 -0.02680 -0.08409 -0.11021 2.01747 A3 2.12283 0.01544 0.03009 0.02280 0.05152 2.17436 A4 2.03271 0.00093 -0.00329 0.06125 0.05864 2.09135 A5 2.12275 0.01544 0.03009 0.02288 0.05160 2.17436 A6 2.12772 -0.01637 -0.02680 -0.08412 -0.11024 2.01748 A7 1.86391 0.00191 0.00041 0.02024 0.02110 1.88501 A8 1.86381 0.00192 0.00042 0.02023 0.02109 1.88490 A9 2.08286 -0.00718 -0.01213 -0.03263 -0.04451 2.03836 A10 1.89557 -0.00498 -0.01598 -0.04478 -0.06098 1.83459 A11 1.87584 0.00400 0.01277 0.01629 0.02931 1.90516 A12 1.87592 0.00399 0.01274 0.01612 0.02912 1.90504 A13 1.87126 0.00312 0.00781 0.00627 0.01373 1.88499 A14 1.87124 0.00311 0.00780 0.00631 0.01377 1.88501 A15 2.07742 -0.00823 -0.01791 0.00983 -0.00697 2.07045 A16 1.89547 -0.00483 -0.01609 -0.04437 -0.06023 1.83524 A17 1.87143 0.00330 0.00849 0.00768 0.01583 1.88726 A18 1.87144 0.00331 0.00849 0.00767 0.01582 1.88726 A19 1.87143 0.00330 0.00847 0.00764 0.01577 1.88721 A20 1.87144 0.00331 0.00847 0.00765 0.01578 1.88722 A21 2.07760 -0.00827 -0.01798 0.00972 -0.00714 2.07046 A22 1.89545 -0.00484 -0.01611 -0.04437 -0.06024 1.83521 A23 1.87116 0.00314 0.00787 0.00636 0.01388 1.88505 A24 1.87115 0.00313 0.00786 0.00639 0.01391 1.88506 A25 2.08290 -0.00720 -0.01217 -0.03260 -0.04451 2.03839 A26 1.86394 0.00191 0.00038 0.02019 0.02102 1.88497 A27 1.86386 0.00191 0.00038 0.02015 0.02099 1.88485 A28 1.87580 0.00402 0.01283 0.01632 0.02939 1.90519 A29 1.87586 0.00401 0.01280 0.01618 0.02923 1.90509 A30 1.89556 -0.00498 -0.01600 -0.04478 -0.06100 1.83456 D1 -0.00087 0.00001 0.00003 0.00045 0.00050 -0.00037 D2 3.14078 0.00001 0.00002 0.00035 0.00038 3.14115 D3 3.14088 0.00000 0.00001 0.00025 0.00027 3.14116 D4 -0.00065 0.00000 0.00000 0.00015 0.00015 -0.00050 D5 -1.01237 0.00194 0.00900 0.01576 0.02472 -0.98765 D6 1.01314 -0.00194 -0.00902 -0.01622 -0.02518 0.98796 D7 -3.14120 -0.00001 -0.00003 -0.00034 -0.00036 -3.14156 D8 2.12905 0.00194 0.00902 0.01599 0.02495 2.15400 D9 -2.12863 -0.00194 -0.00900 -0.01600 -0.02495 -2.15358 D10 0.00022 0.00000 -0.00001 -0.00012 -0.00013 0.00009 D11 0.00025 -0.00001 -0.00001 -0.00015 -0.00016 0.00009 D12 2.12907 0.00195 0.00904 0.01598 0.02497 2.15404 D13 -2.12858 -0.00194 -0.00903 -0.01606 -0.02504 -2.15362 D14 -3.14129 -0.00001 -0.00003 -0.00026 -0.00028 -3.14157 D15 -1.01247 0.00194 0.00903 0.01587 0.02485 -0.98761 D16 1.01307 -0.00195 -0.00904 -0.01617 -0.02516 0.98791 D17 2.12587 0.00125 0.00545 0.02267 0.02821 2.15408 D18 -2.12466 -0.00124 -0.00543 -0.02252 -0.02804 -2.15270 D19 0.00061 0.00001 0.00001 0.00008 0.00009 0.00069 D20 0.00297 0.00038 0.00257 0.00476 0.00758 0.01055 D21 2.03563 -0.00210 -0.00831 -0.04043 -0.04868 1.98695 D22 -2.12229 -0.00086 -0.00287 -0.01783 -0.02054 -2.14283 D23 -2.03450 0.00211 0.00831 0.04042 0.04867 -1.98583 D24 -0.00184 -0.00038 -0.00257 -0.00477 -0.00758 -0.00942 D25 2.12343 0.00086 0.00287 0.01784 0.02055 2.14398 D26 -2.12617 -0.00115 -0.00512 -0.02198 -0.02719 -2.15336 D27 2.12419 0.00115 0.00512 0.02186 0.02707 2.15126 D28 -0.00098 0.00000 0.00001 -0.00008 -0.00008 -0.00106 D29 2.03184 -0.00230 -0.01022 -0.04386 -0.05427 1.97757 D30 -0.00099 0.00000 0.00002 -0.00002 -0.00001 -0.00100 D31 -2.12616 -0.00114 -0.00510 -0.02197 -0.02716 -2.15332 D32 -0.00101 0.00000 -0.00002 -0.00005 -0.00007 -0.00108 D33 -2.03383 0.00230 0.01022 0.04378 0.05419 -1.97965 D34 2.12418 0.00115 0.00510 0.02184 0.02703 2.15121 D35 0.00058 0.00001 0.00001 0.00011 0.00011 0.00069 D36 -2.12235 -0.00086 -0.00285 -0.01779 -0.02048 -2.14283 D37 2.12344 0.00086 0.00285 0.01783 0.02053 2.14397 D38 2.12589 0.00124 0.00543 0.02264 0.02816 2.15405 D39 0.00297 0.00038 0.00257 0.00474 0.00756 0.01053 D40 -2.03443 0.00209 0.00827 0.04037 0.04857 -1.98585 D41 -2.12474 -0.00123 -0.00540 -0.02246 -0.02796 -2.15271 D42 2.03552 -0.00209 -0.00827 -0.04036 -0.04856 1.98695 D43 -0.00188 -0.00038 -0.00257 -0.00474 -0.00755 -0.00943 Item Value Threshold Converged? Maximum Force 0.066255 0.000450 NO RMS Force 0.016006 0.000300 NO Maximum Displacement 0.221832 0.001800 NO RMS Displacement 0.066433 0.001200 NO Predicted change in Energy=-1.796912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908167 2.974088 -0.001689 2 1 0 -2.454593 3.913972 -0.002706 3 6 0 -2.568239 1.830878 -0.000787 4 1 0 -3.655409 1.834216 -0.000711 5 6 0 -0.420833 3.093236 -0.001350 6 1 0 -0.122722 3.703971 -0.889839 7 1 0 -0.123352 3.705325 0.886420 8 6 0 0.379614 1.780313 0.000042 9 1 0 1.057081 1.789321 -0.883747 10 1 0 1.055523 1.790232 0.885018 11 6 0 -0.390642 0.446331 0.000046 12 1 0 -0.060460 -0.144443 0.884420 13 1 0 -0.060500 -0.144447 -0.884343 14 6 0 -1.927819 0.483198 0.000094 15 1 0 -2.308530 -0.079863 0.888529 16 1 0 -2.308499 -0.080867 -0.887717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087182 0.000000 3 C 1.320085 2.086193 0.000000 4 H 2.086184 2.401531 1.087175 0.000000 5 C 1.492099 2.193123 2.490964 3.470967 0.000000 6 H 2.123524 2.503743 3.206157 4.094681 1.118607 7 H 2.123443 2.503750 3.205957 4.094322 1.118607 8 C 2.580512 3.547568 2.948286 4.035383 1.537688 9 H 3.312762 4.197884 3.731526 4.794719 2.159409 10 H 3.312283 4.197527 3.730677 4.793676 2.159419 11 C 2.948294 4.035397 2.580484 3.547524 2.647077 12 H 3.731547 4.794747 3.312769 4.197881 3.375947 13 H 3.730713 4.793718 3.312301 4.197534 3.375220 14 C 2.490969 3.470981 1.492106 2.193130 3.013853 15 H 3.206150 4.094674 2.123502 2.503703 3.797874 16 H 3.205942 4.094305 2.123412 2.503695 3.797876 6 7 8 9 10 6 H 0.000000 7 H 1.776259 0.000000 8 C 2.178231 2.178144 0.000000 9 H 2.248968 2.863212 1.113609 0.000000 10 H 2.863699 2.248850 1.113613 1.768765 0.000000 11 C 3.387609 3.387940 1.540390 2.163472 2.163478 12 H 4.238179 3.850281 2.163440 2.848640 2.233469 13 H 3.848925 4.237959 2.163456 2.233483 2.849409 14 C 3.797859 3.797865 2.647027 3.375909 3.375167 15 H 4.717812 4.370659 3.387592 4.238177 3.848912 16 H 4.370655 4.717804 3.387928 3.850292 4.237953 11 12 13 14 15 11 C 0.000000 12 H 1.113621 0.000000 13 H 1.113624 1.768763 0.000000 14 C 1.537619 2.159397 2.159409 0.000000 15 H 2.178205 2.249002 2.863719 1.118613 0.000000 16 H 2.178126 2.863248 2.248901 1.118613 1.776246 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 -0.660261 1.329320 0.000172 2 1 0 -1.201134 2.272411 0.000491 3 6 0 0.659825 1.329524 -0.000174 4 1 0 1.200397 2.272780 -0.000492 5 6 0 -1.506954 0.100715 0.000088 6 1 0 -2.185302 0.148266 0.888267 7 1 0 -2.185411 0.148603 -0.887992 8 6 0 -0.769977 -1.248858 -0.000322 9 1 0 -1.116809 -1.830663 0.883611 10 1 0 -1.116074 -1.829739 -0.885154 11 6 0 0.770412 -1.248589 0.000323 12 1 0 1.117394 -1.830317 -0.883615 13 1 0 1.116673 -1.829404 0.885148 14 6 0 1.506899 0.101174 -0.000086 15 1 0 2.185248 0.148994 -0.888259 16 1 0 2.185353 0.149350 0.887987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5793314 4.4838489 2.4019195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3552527437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt1_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 -0.000132 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.340024114738E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0002 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 0.009537136 0.013498122 -0.000008891 2 1 0.001509763 0.004146204 0.000004169 3 6 -0.006917031 -0.015004917 0.000010776 4 1 -0.002838947 -0.003381427 -0.000004860 5 6 0.002197666 0.004256483 -0.000008330 6 1 -0.000342710 -0.002276954 0.002569788 7 1 -0.000337940 -0.002270700 -0.002566498 8 6 0.000634848 0.000111177 0.000006217 9 1 -0.001726955 -0.000292838 0.001932433 10 1 -0.001727902 -0.000292828 -0.001933610 11 6 0.000264789 -0.000605970 -0.000005699 12 1 -0.000612438 0.001640358 -0.001935860 13 1 -0.000616172 0.001644054 0.001934192 14 6 -0.002628352 -0.004030317 0.000008162 15 1 0.001805317 0.001432604 -0.002568407 16 1 0.001798928 0.001426949 0.002566418 ------------------------------------------------------------------- Cartesian Forces: Max 0.015004917 RMS 0.003837440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021132475 RMS 0.002668880 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.54D-02 DEPred=-1.80D-02 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 8.4853D-01 1.3315D+00 Trust test= 1.42D+00 RLast= 4.44D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03830 0.03951 0.04588 0.04976 0.06044 Eigenvalues --- 0.06198 0.06566 0.06750 0.09554 0.10124 Eigenvalues --- 0.10126 0.10704 0.10731 0.11322 0.12810 Eigenvalues --- 0.13336 0.14991 0.16000 0.21694 0.21991 Eigenvalues --- 0.21999 0.36816 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37245 Eigenvalues --- 0.37807 0.42714 0.43760 0.46424 0.46455 Eigenvalues --- 0.48395 0.55402 RFO step: Lambda=-1.28877179D-03 EMin= 2.15223978D-02 Quartic linear search produced a step of -0.06523. Iteration 1 RMS(Cart)= 0.01180414 RMS(Int)= 0.00007754 Iteration 2 RMS(Cart)= 0.00008184 RMS(Int)= 0.00001342 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00283 -0.00150 0.00861 0.00711 2.06158 R2 2.49460 0.02113 0.00746 0.03667 0.04415 2.53875 R3 2.81966 -0.00042 -0.00617 0.00747 0.00132 2.82097 R4 2.05446 0.00283 -0.00150 0.00861 0.00711 2.06158 R5 2.81967 -0.00043 -0.00617 0.00747 0.00132 2.82099 R6 2.11386 -0.00338 -0.00364 -0.00438 -0.00802 2.10584 R7 2.11386 -0.00337 -0.00364 -0.00437 -0.00801 2.10586 R8 2.90581 -0.00185 -0.00857 0.00637 -0.00221 2.90360 R9 2.10442 -0.00259 -0.00305 -0.00293 -0.00598 2.09844 R10 2.10442 -0.00259 -0.00305 -0.00293 -0.00598 2.09844 R11 2.91092 -0.00164 -0.00891 0.00638 -0.00255 2.90836 R12 2.10444 -0.00259 -0.00305 -0.00294 -0.00598 2.09846 R13 2.10444 -0.00259 -0.00305 -0.00294 -0.00599 2.09846 R14 2.90568 -0.00182 -0.00858 0.00645 -0.00214 2.90354 R15 2.11387 -0.00338 -0.00364 -0.00438 -0.00802 2.10585 R16 2.11387 -0.00337 -0.00364 -0.00437 -0.00800 2.10587 A1 2.09136 0.00456 -0.00383 0.02524 0.02139 2.11275 A2 2.01747 -0.00240 0.00719 -0.02463 -0.01746 2.00001 A3 2.17436 -0.00216 -0.00336 -0.00061 -0.00393 2.17043 A4 2.09135 0.00456 -0.00382 0.02524 0.02140 2.11275 A5 2.17436 -0.00216 -0.00337 -0.00061 -0.00394 2.17042 A6 2.01748 -0.00240 0.00719 -0.02464 -0.01746 2.00001 A7 1.88501 0.00065 -0.00138 0.00568 0.00427 1.88928 A8 1.88490 0.00065 -0.00138 0.00568 0.00427 1.88917 A9 2.03836 -0.00058 0.00290 -0.00523 -0.00234 2.03601 A10 1.83459 0.00012 0.00398 -0.00155 0.00241 1.83700 A11 1.90516 -0.00038 -0.00191 -0.00208 -0.00401 1.90115 A12 1.90504 -0.00037 -0.00190 -0.00207 -0.00399 1.90105 A13 1.88499 -0.00068 -0.00090 0.00044 -0.00043 1.88456 A14 1.88501 -0.00068 -0.00090 0.00044 -0.00044 1.88457 A15 2.07045 0.00275 0.00045 0.00585 0.00629 2.07674 A16 1.83524 0.00049 0.00393 -0.00222 0.00169 1.83693 A17 1.88726 -0.00104 -0.00103 -0.00272 -0.00375 1.88351 A18 1.88726 -0.00104 -0.00103 -0.00270 -0.00372 1.88354 A19 1.88721 -0.00104 -0.00103 -0.00270 -0.00372 1.88348 A20 1.88722 -0.00103 -0.00103 -0.00268 -0.00370 1.88352 A21 2.07046 0.00274 0.00047 0.00584 0.00628 2.07675 A22 1.83521 0.00049 0.00393 -0.00222 0.00169 1.83690 A23 1.88505 -0.00068 -0.00091 0.00043 -0.00046 1.88459 A24 1.88506 -0.00068 -0.00091 0.00043 -0.00046 1.88460 A25 2.03839 -0.00059 0.00290 -0.00525 -0.00236 2.03603 A26 1.88497 0.00065 -0.00137 0.00569 0.00429 1.88925 A27 1.88485 0.00065 -0.00137 0.00570 0.00430 1.88914 A28 1.90519 -0.00038 -0.00192 -0.00209 -0.00402 1.90118 A29 1.90509 -0.00038 -0.00191 -0.00209 -0.00401 1.90108 A30 1.83456 0.00012 0.00398 -0.00155 0.00242 1.83698 D1 -0.00037 0.00000 -0.00003 0.00014 0.00011 -0.00026 D2 3.14115 0.00000 -0.00002 0.00012 0.00009 3.14125 D3 3.14116 0.00000 -0.00002 0.00012 0.00010 3.14126 D4 -0.00050 0.00000 -0.00001 0.00010 0.00009 -0.00041 D5 -0.98765 -0.00039 -0.00161 -0.00200 -0.00362 -0.99128 D6 0.98796 0.00039 0.00164 0.00179 0.00344 0.99139 D7 -3.14156 0.00000 0.00002 -0.00010 -0.00008 3.14154 D8 2.15400 -0.00039 -0.00163 -0.00198 -0.00362 2.15038 D9 -2.15358 0.00039 0.00163 0.00181 0.00344 -2.15014 D10 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 D11 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 D12 2.15404 -0.00039 -0.00163 -0.00199 -0.00363 2.15042 D13 -2.15362 0.00039 0.00163 0.00182 0.00346 -2.15016 D14 -3.14157 0.00000 0.00002 -0.00010 -0.00008 3.14154 D15 -0.98761 -0.00039 -0.00162 -0.00201 -0.00364 -0.99125 D16 0.98791 0.00039 0.00164 0.00180 0.00345 0.99136 D17 2.15408 0.00005 -0.00184 0.00111 -0.00073 2.15334 D18 -2.15270 -0.00005 0.00183 -0.00103 0.00080 -2.15191 D19 0.00069 0.00000 -0.00001 0.00005 0.00005 0.00074 D20 0.01055 -0.00008 -0.00049 -0.00093 -0.00143 0.00912 D21 1.98695 -0.00018 0.00318 -0.00307 0.00010 1.98705 D22 -2.14283 -0.00013 0.00134 -0.00198 -0.00065 -2.14348 D23 -1.98583 0.00018 -0.00317 0.00315 -0.00001 -1.98584 D24 -0.00942 0.00008 0.00049 0.00101 0.00152 -0.00790 D25 2.14398 0.00013 -0.00134 0.00210 0.00077 2.14475 D26 -2.15336 -0.00023 0.00177 -0.00268 -0.00090 -2.15425 D27 2.15126 0.00023 -0.00177 0.00259 0.00081 2.15207 D28 -0.00106 0.00000 0.00001 -0.00005 -0.00005 -0.00111 D29 1.97757 -0.00046 0.00354 -0.00531 -0.00175 1.97582 D30 -0.00100 0.00000 0.00000 -0.00005 -0.00005 -0.00104 D31 -2.15332 -0.00023 0.00177 -0.00268 -0.00090 -2.15423 D32 -0.00108 0.00000 0.00000 -0.00003 -0.00002 -0.00110 D33 -1.97965 0.00046 -0.00353 0.00524 0.00169 -1.97796 D34 2.15121 0.00023 -0.00176 0.00260 0.00083 2.15204 D35 0.00069 0.00000 -0.00001 0.00005 0.00004 0.00074 D36 -2.14283 -0.00013 0.00134 -0.00199 -0.00066 -2.14349 D37 2.14397 0.00013 -0.00134 0.00210 0.00077 2.14474 D38 2.15405 0.00005 -0.00184 0.00112 -0.00072 2.15333 D39 0.01053 -0.00008 -0.00049 -0.00092 -0.00142 0.00911 D40 -1.98585 0.00018 -0.00317 0.00317 0.00000 -1.98585 D41 -2.15271 -0.00005 0.00182 -0.00104 0.00079 -2.15192 D42 1.98695 -0.00018 0.00317 -0.00307 0.00009 1.98704 D43 -0.00943 0.00008 0.00049 0.00101 0.00152 -0.00791 Item Value Threshold Converged? Maximum Force 0.021132 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.059392 0.001800 NO RMS Displacement 0.011795 0.001200 NO Predicted change in Energy=-7.685727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.905806 2.986216 -0.001675 2 1 0 -2.433815 3.940868 -0.002633 3 6 0 -2.577568 1.822776 -0.000801 4 1 0 -3.668324 1.802787 -0.000779 5 6 0 -0.417319 3.099557 -0.001358 6 1 0 -0.113152 3.703186 -0.887313 7 1 0 -0.113748 3.704606 0.883844 8 6 0 0.374262 1.782634 0.000050 9 1 0 1.049117 1.787457 -0.881787 10 1 0 1.047537 1.788386 0.883091 11 6 0 -0.395310 0.449818 0.000035 12 1 0 -0.062828 -0.136616 0.882452 13 1 0 -0.062898 -0.136598 -0.882421 14 6 0 -1.931557 0.476994 0.000103 15 1 0 -2.303068 -0.087773 0.886012 16 1 0 -2.303070 -0.088835 -0.885138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090942 0.000000 3 C 1.343450 2.122965 0.000000 4 H 2.122964 2.468888 1.090939 0.000000 5 C 1.492795 2.184962 2.509352 3.500092 0.000000 6 H 2.124148 2.494920 3.224157 4.127554 1.114361 7 H 2.124076 2.494868 3.224017 4.127285 1.114371 8 C 2.578240 3.541648 2.952103 4.042636 1.536518 9 H 3.308049 4.188186 3.732323 4.799028 2.155736 10 H 3.307543 4.187779 3.731465 4.797997 2.155741 11 C 2.952103 4.042639 2.578228 3.541631 2.649830 12 H 3.732335 4.799044 3.308061 4.188196 3.373366 13 H 3.731487 4.798021 3.307562 4.187793 3.372623 14 C 2.509354 3.500098 1.492802 2.184969 3.028325 15 H 3.224160 4.127557 2.124142 2.494903 3.808220 16 H 3.224014 4.127277 2.124066 2.494844 3.808276 6 7 8 9 10 6 H 0.000000 7 H 1.771157 0.000000 8 C 2.171061 2.170995 0.000000 9 H 2.240741 2.853974 1.110446 0.000000 10 H 2.854468 2.240643 1.110447 1.764879 0.000000 11 C 3.383992 3.384381 1.539038 2.157141 2.157165 12 H 4.228318 3.841559 2.157127 2.837431 2.222283 13 H 3.840116 4.228135 2.157155 2.222288 2.838250 14 C 3.808203 3.808267 2.649810 3.373345 3.372597 15 H 4.723534 4.378956 3.383998 4.228326 3.840121 16 H 4.378946 4.723624 3.384385 3.841568 4.228139 11 12 13 14 15 11 C 0.000000 12 H 1.110455 0.000000 13 H 1.110455 1.764873 0.000000 14 C 1.536487 2.155738 2.155744 0.000000 15 H 2.171059 2.240775 2.854488 1.114368 0.000000 16 H 2.170997 2.854005 2.240683 1.114377 1.771150 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 -0.671790 1.331254 0.000155 2 1 0 -1.234551 2.265841 0.000413 3 6 0 0.671661 1.331316 -0.000159 4 1 0 1.234336 2.265952 -0.000410 5 6 0 -1.514172 0.098846 0.000100 6 1 0 -2.189383 0.137675 0.885753 7 1 0 -2.189576 0.138020 -0.885404 8 6 0 -0.769454 -1.245135 -0.000329 9 1 0 -1.111419 -1.826732 0.881655 10 1 0 -1.110697 -1.825776 -0.883224 11 6 0 0.769584 -1.245053 0.000329 12 1 0 1.111586 -1.826642 -0.881656 13 1 0 1.110869 -1.825695 0.883216 14 6 0 1.514153 0.098974 -0.000097 15 1 0 2.189380 0.137897 -0.885744 16 1 0 2.189562 0.138249 0.885406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906644 4.4432756 2.3925847 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2416432328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt1_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000058 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.293520371284E-02 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0001 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 -0.006344511 -0.011325244 0.000011180 2 1 0.000393856 -0.000730624 0.000005915 3 6 0.006640077 0.011155453 -0.000011469 4 1 0.000828923 0.000023811 -0.000004843 5 6 -0.000389727 0.000744155 -0.000003144 6 1 -0.000303773 -0.000805625 0.000927988 7 1 -0.000299810 -0.000800830 -0.000930113 8 6 0.000265068 -0.000137921 0.000005835 9 1 -0.000476705 -0.000083288 0.000570554 10 1 -0.000480788 -0.000083524 -0.000568956 11 6 0.000272786 -0.000163495 -0.000005236 12 1 -0.000168966 0.000454996 -0.000572575 13 1 -0.000171687 0.000459412 0.000569949 14 6 -0.000860099 -0.000034164 0.000002618 15 1 0.000549390 0.000666028 -0.000928862 16 1 0.000545965 0.000660859 0.000931160 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325244 RMS 0.002695374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013442535 RMS 0.001519520 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.65D-04 DEPred=-7.69D-04 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.4270D+00 2.0012D-01 Trust test= 6.05D-01 RLast= 6.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03840 0.03934 0.04576 0.04993 0.06041 Eigenvalues --- 0.06206 0.06590 0.06766 0.09571 0.10141 Eigenvalues --- 0.10173 0.10592 0.10670 0.11309 0.12812 Eigenvalues --- 0.13356 0.14309 0.16000 0.21744 0.21997 Eigenvalues --- 0.22004 0.35182 0.36958 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.42755 0.44279 0.46416 0.46454 Eigenvalues --- 0.53968 0.78936 RFO step: Lambda=-1.08542556D-04 EMin= 2.15222925D-02 Quartic linear search produced a step of -0.28140. Iteration 1 RMS(Cart)= 0.00283805 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06158 -0.00083 -0.00200 0.00092 -0.00108 2.06051 R2 2.53875 -0.01344 -0.01242 -0.00496 -0.01739 2.52137 R3 2.82097 -0.00074 -0.00037 -0.00050 -0.00087 2.82010 R4 2.06158 -0.00083 -0.00200 0.00093 -0.00107 2.06050 R5 2.82099 -0.00074 -0.00037 -0.00051 -0.00088 2.82011 R6 2.10584 -0.00126 0.00226 -0.00508 -0.00283 2.10301 R7 2.10586 -0.00126 0.00225 -0.00507 -0.00282 2.10303 R8 2.90360 -0.00098 0.00062 -0.00115 -0.00053 2.90307 R9 2.09844 -0.00074 0.00168 -0.00333 -0.00165 2.09679 R10 2.09844 -0.00074 0.00168 -0.00334 -0.00165 2.09679 R11 2.90836 -0.00183 0.00072 -0.00228 -0.00156 2.90680 R12 2.09846 -0.00075 0.00168 -0.00334 -0.00166 2.09680 R13 2.09846 -0.00075 0.00168 -0.00334 -0.00166 2.09680 R14 2.90354 -0.00097 0.00060 -0.00111 -0.00051 2.90303 R15 2.10585 -0.00126 0.00226 -0.00509 -0.00283 2.10302 R16 2.10587 -0.00126 0.00225 -0.00508 -0.00282 2.10304 A1 2.11275 -0.00053 -0.00602 0.00627 0.00025 2.11300 A2 2.00001 -0.00051 0.00491 -0.00649 -0.00157 1.99844 A3 2.17043 0.00105 0.00111 0.00022 0.00133 2.17175 A4 2.11275 -0.00053 -0.00602 0.00627 0.00025 2.11300 A5 2.17042 0.00105 0.00111 0.00022 0.00133 2.17175 A6 2.00001 -0.00051 0.00491 -0.00649 -0.00158 1.99844 A7 1.88928 -0.00003 -0.00120 0.00145 0.00025 1.88952 A8 1.88917 -0.00003 -0.00120 0.00145 0.00025 1.88942 A9 2.03601 0.00026 0.00066 0.00001 0.00067 2.03669 A10 1.83700 0.00011 -0.00068 0.00098 0.00030 1.83731 A11 1.90115 -0.00016 0.00113 -0.00188 -0.00075 1.90040 A12 1.90105 -0.00016 0.00112 -0.00186 -0.00074 1.90031 A13 1.88456 0.00045 0.00012 0.00086 0.00098 1.88554 A14 1.88457 0.00045 0.00012 0.00086 0.00098 1.88554 A15 2.07674 -0.00130 -0.00177 -0.00022 -0.00199 2.07474 A16 1.83693 -0.00016 -0.00048 0.00046 -0.00001 1.83692 A17 1.88351 0.00034 0.00106 -0.00094 0.00012 1.88363 A18 1.88354 0.00034 0.00105 -0.00092 0.00013 1.88367 A19 1.88348 0.00034 0.00105 -0.00092 0.00013 1.88361 A20 1.88352 0.00034 0.00104 -0.00091 0.00014 1.88366 A21 2.07675 -0.00130 -0.00177 -0.00023 -0.00200 2.07475 A22 1.83690 -0.00016 -0.00048 0.00047 -0.00001 1.83689 A23 1.88459 0.00044 0.00013 0.00084 0.00097 1.88556 A24 1.88460 0.00044 0.00013 0.00084 0.00097 1.88556 A25 2.03603 0.00026 0.00066 0.00000 0.00067 2.03669 A26 1.88925 -0.00003 -0.00121 0.00146 0.00026 1.88951 A27 1.88914 -0.00003 -0.00121 0.00147 0.00027 1.88941 A28 1.90118 -0.00016 0.00113 -0.00189 -0.00076 1.90042 A29 1.90108 -0.00016 0.00113 -0.00188 -0.00075 1.90033 A30 1.83698 0.00011 -0.00068 0.00099 0.00031 1.83729 D1 -0.00026 0.00000 -0.00003 0.00009 0.00006 -0.00020 D2 3.14125 0.00000 -0.00003 0.00008 0.00006 3.14130 D3 3.14126 0.00000 -0.00003 0.00008 0.00005 3.14131 D4 -0.00041 0.00000 -0.00002 0.00007 0.00005 -0.00037 D5 -0.99128 -0.00005 0.00102 -0.00138 -0.00036 -0.99164 D6 0.99139 0.00005 -0.00097 0.00122 0.00025 0.99164 D7 3.14154 0.00000 0.00002 -0.00007 -0.00005 3.14149 D8 2.15038 -0.00005 0.00102 -0.00137 -0.00035 2.15003 D9 -2.15014 0.00005 -0.00097 0.00123 0.00026 -2.14988 D10 0.00002 0.00000 0.00002 -0.00006 -0.00004 -0.00003 D11 0.00002 0.00000 0.00002 -0.00006 -0.00004 -0.00002 D12 2.15042 -0.00005 0.00102 -0.00138 -0.00036 2.15005 D13 -2.15016 0.00005 -0.00097 0.00124 0.00027 -2.14989 D14 3.14154 0.00000 0.00002 -0.00007 -0.00004 3.14149 D15 -0.99125 -0.00005 0.00102 -0.00139 -0.00036 -0.99162 D16 0.99136 0.00005 -0.00097 0.00124 0.00026 0.99162 D17 2.15334 -0.00012 0.00021 -0.00065 -0.00044 2.15290 D18 -2.15191 0.00013 -0.00022 0.00073 0.00051 -2.15140 D19 0.00074 0.00000 -0.00001 0.00005 0.00004 0.00078 D20 0.00912 -0.00014 0.00040 -0.00106 -0.00065 0.00846 D21 1.98705 0.00011 -0.00003 0.00032 0.00029 1.98735 D22 -2.14348 -0.00002 0.00018 -0.00036 -0.00017 -2.14366 D23 -1.98584 -0.00011 0.00000 -0.00022 -0.00022 -1.98606 D24 -0.00790 0.00015 -0.00043 0.00115 0.00073 -0.00717 D25 2.14475 0.00002 -0.00022 0.00048 0.00026 2.14501 D26 -2.15425 0.00007 0.00025 -0.00022 0.00003 -2.15422 D27 2.15207 -0.00007 -0.00023 0.00013 -0.00009 2.15198 D28 -0.00111 0.00000 0.00001 -0.00005 -0.00004 -0.00115 D29 1.97582 0.00015 0.00049 -0.00040 0.00009 1.97590 D30 -0.00104 0.00000 0.00001 -0.00005 -0.00004 -0.00108 D31 -2.15423 0.00007 0.00025 -0.00023 0.00002 -2.15421 D32 -0.00110 0.00000 0.00001 -0.00002 -0.00002 -0.00112 D33 -1.97796 -0.00015 -0.00047 0.00033 -0.00014 -1.97810 D34 2.15204 -0.00007 -0.00023 0.00015 -0.00008 2.15196 D35 0.00074 0.00000 -0.00001 0.00005 0.00004 0.00077 D36 -2.14349 -0.00002 0.00018 -0.00036 -0.00017 -2.14367 D37 2.14474 0.00002 -0.00022 0.00048 0.00026 2.14500 D38 2.15333 -0.00012 0.00020 -0.00064 -0.00044 2.15289 D39 0.00911 -0.00014 0.00040 -0.00105 -0.00065 0.00845 D40 -1.98585 -0.00010 0.00000 -0.00021 -0.00022 -1.98607 D41 -2.15192 0.00013 -0.00022 0.00073 0.00050 -2.15141 D42 1.98704 0.00011 -0.00002 0.00032 0.00029 1.98733 D43 -0.00791 0.00015 -0.00043 0.00115 0.00073 -0.00719 Item Value Threshold Converged? Maximum Force 0.013443 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.008998 0.001800 NO RMS Displacement 0.002838 0.001200 NO Predicted change in Energy=-1.350199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907393 2.981820 -0.001663 2 1 0 -2.434888 3.936106 -0.002581 3 6 0 -2.574557 1.826348 -0.000815 4 1 0 -3.664740 1.806099 -0.000826 5 6 0 -0.419517 3.097096 -0.001361 6 1 0 -0.116278 3.700001 -0.886247 7 1 0 -0.116853 3.701461 0.882740 8 6 0 0.374545 1.781998 0.000062 9 1 0 1.048889 1.786967 -0.881065 10 1 0 1.047279 1.787895 0.882413 11 6 0 -0.394612 0.449895 0.000024 12 1 0 -0.062523 -0.136173 0.881729 13 1 0 -0.062607 -0.136127 -0.881743 14 6 0 -1.930533 0.480128 0.000105 15 1 0 -2.301867 -0.083475 0.884945 16 1 0 -2.301893 -0.084578 -0.884036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 C 1.334250 2.114376 0.000000 4 H 2.114377 2.459567 1.090371 0.000000 5 C 1.492334 2.183038 2.501798 3.492584 0.000000 6 H 2.122820 2.492502 3.215229 4.118546 1.112866 7 H 2.122753 2.492415 3.215124 4.118323 1.112878 8 C 2.578142 3.540212 2.949435 4.039357 1.536236 9 H 3.307662 4.186554 3.729042 4.795152 2.155582 10 H 3.307134 4.186109 3.728171 4.794117 2.155587 11 C 2.949433 4.039357 2.578136 3.540202 2.647319 12 H 3.729049 4.795161 3.307671 4.186561 3.370656 13 H 3.728186 4.794134 3.307149 4.186122 3.369895 14 C 2.501800 3.492587 1.492339 2.183043 3.021869 15 H 3.215233 4.118547 2.122818 2.492490 3.800634 16 H 3.215122 4.118319 2.122749 2.492403 3.800724 6 7 8 9 10 6 H 0.000000 7 H 1.768987 0.000000 8 C 2.169144 2.169085 0.000000 9 H 2.239942 2.852236 1.109572 0.000000 10 H 2.852748 2.239852 1.109572 1.763479 0.000000 11 C 3.380257 3.380683 1.538213 2.155870 2.155900 12 H 4.224318 3.838018 2.155863 2.835692 2.221193 13 H 3.836506 4.224148 2.155895 2.221197 2.836539 14 C 3.800621 3.800718 2.647309 3.370644 3.369879 15 H 4.714724 4.370358 3.380265 4.224325 3.836510 16 H 4.370350 4.714869 3.380688 3.838025 4.224151 11 12 13 14 15 11 C 0.000000 12 H 1.109578 0.000000 13 H 1.109577 1.763473 0.000000 14 C 1.536218 2.155585 2.155591 0.000000 15 H 2.169146 2.239966 2.852762 1.112871 0.000000 16 H 2.169089 2.852257 2.239881 1.112883 1.768982 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 -0.667158 1.330601 0.000147 2 1 0 -1.229838 2.264573 0.000367 3 6 0 0.667092 1.330633 -0.000149 4 1 0 1.229729 2.264629 -0.000370 5 6 0 -1.510939 0.099709 0.000109 6 1 0 -2.185055 0.138994 0.884697 7 1 0 -2.185300 0.139342 -0.884291 8 6 0 -0.769074 -1.245526 -0.000337 9 1 0 -1.110920 -1.826599 0.880937 10 1 0 -1.110188 -1.825618 -0.882542 11 6 0 0.769139 -1.245483 0.000337 12 1 0 1.111004 -1.826555 -0.880938 13 1 0 1.110276 -1.825583 0.882534 14 6 0 1.510929 0.099773 -0.000107 15 1 0 2.185058 0.139110 -0.884688 16 1 0 2.185294 0.139462 0.884293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922893 4.4634447 2.3985745 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3592887093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt1_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.278282506881E-02 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0001 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 -0.000933398 -0.001479734 0.000004879 2 1 0.000225380 0.000217466 0.000003659 3 6 0.000817507 0.001546625 -0.000004965 4 1 -0.000076006 -0.000303996 -0.000003491 5 6 0.000403153 0.000698290 -0.000001940 6 1 -0.000104873 -0.000331075 0.000300625 7 1 -0.000101306 -0.000326547 -0.000304420 8 6 0.000136151 -0.000095673 0.000005147 9 1 -0.000189384 0.000002907 0.000199077 10 1 -0.000194386 0.000002557 -0.000196474 11 6 0.000162937 -0.000072793 -0.000004679 12 1 -0.000099258 0.000163305 -0.000200282 13 1 -0.000101749 0.000168131 0.000197107 14 6 -0.000415464 -0.000698171 0.000001862 15 1 0.000236575 0.000256954 -0.000301420 16 1 0.000234120 0.000251753 0.000305315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546625 RMS 0.000429102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204872 RMS 0.000190757 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.52D-04 DEPred=-1.35D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.4270D+00 5.8490D-02 Trust test= 1.13D+00 RLast= 1.95D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.03839 0.03939 0.04582 0.04991 0.06043 Eigenvalues --- 0.06216 0.06600 0.06768 0.09562 0.10115 Eigenvalues --- 0.10157 0.10487 0.10673 0.11309 0.12811 Eigenvalues --- 0.13313 0.13348 0.16000 0.21767 0.21997 Eigenvalues --- 0.22003 0.33158 0.36968 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37269 0.42739 0.44327 0.46433 0.46457 Eigenvalues --- 0.54417 0.72574 RFO step: Lambda=-7.42059214D-06 EMin= 2.15222547D-02 Quartic linear search produced a step of 0.12084. Iteration 1 RMS(Cart)= 0.00084156 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06051 0.00008 -0.00013 0.00061 0.00048 2.06098 R2 2.52137 -0.00120 -0.00210 -0.00011 -0.00222 2.51915 R3 2.82010 0.00012 -0.00011 0.00075 0.00064 2.82074 R4 2.06050 0.00008 -0.00013 0.00061 0.00048 2.06098 R5 2.82011 0.00012 -0.00011 0.00074 0.00063 2.82075 R6 2.10301 -0.00045 -0.00034 -0.00121 -0.00155 2.10146 R7 2.10303 -0.00045 -0.00034 -0.00121 -0.00155 2.10148 R8 2.90307 -0.00020 -0.00006 0.00004 -0.00002 2.90305 R9 2.09679 -0.00027 -0.00020 -0.00072 -0.00092 2.09587 R10 2.09679 -0.00027 -0.00020 -0.00072 -0.00092 2.09586 R11 2.90680 -0.00031 -0.00019 -0.00011 -0.00030 2.90651 R12 2.09680 -0.00028 -0.00020 -0.00073 -0.00093 2.09587 R13 2.09680 -0.00028 -0.00020 -0.00073 -0.00093 2.09587 R14 2.90303 -0.00019 -0.00006 0.00006 0.00000 2.90303 R15 2.10302 -0.00045 -0.00034 -0.00122 -0.00156 2.10146 R16 2.10304 -0.00045 -0.00034 -0.00122 -0.00156 2.10148 A1 2.11300 0.00027 0.00003 0.00263 0.00266 2.11566 A2 1.99844 -0.00035 -0.00019 -0.00282 -0.00301 1.99542 A3 2.17175 0.00008 0.00016 0.00019 0.00035 2.17210 A4 2.11300 0.00027 0.00003 0.00263 0.00266 2.11566 A5 2.17175 0.00008 0.00016 0.00019 0.00035 2.17210 A6 1.99844 -0.00035 -0.00019 -0.00282 -0.00302 1.99542 A7 1.88952 0.00005 0.00003 0.00040 0.00043 1.88995 A8 1.88942 0.00005 0.00003 0.00041 0.00044 1.88986 A9 2.03669 -0.00005 0.00008 -0.00052 -0.00044 2.03624 A10 1.83731 0.00005 0.00004 0.00083 0.00087 1.83818 A11 1.90040 -0.00004 -0.00009 -0.00049 -0.00058 1.89982 A12 1.90031 -0.00004 -0.00009 -0.00048 -0.00057 1.89974 A13 1.88554 0.00000 0.00012 -0.00019 -0.00007 1.88546 A14 1.88554 0.00000 0.00012 -0.00018 -0.00006 1.88548 A15 2.07474 -0.00004 -0.00024 0.00033 0.00009 2.07484 A16 1.83692 0.00001 0.00000 0.00022 0.00021 1.83713 A17 1.88363 0.00001 0.00001 -0.00009 -0.00008 1.88355 A18 1.88367 0.00001 0.00002 -0.00008 -0.00007 1.88360 A19 1.88361 0.00001 0.00002 -0.00008 -0.00007 1.88355 A20 1.88366 0.00001 0.00002 -0.00007 -0.00006 1.88360 A21 2.07475 -0.00004 -0.00024 0.00033 0.00009 2.07484 A22 1.83689 0.00001 0.00000 0.00022 0.00022 1.83712 A23 1.88556 0.00000 0.00012 -0.00020 -0.00008 1.88547 A24 1.88556 0.00000 0.00012 -0.00019 -0.00008 1.88549 A25 2.03669 -0.00005 0.00008 -0.00053 -0.00045 2.03625 A26 1.88951 0.00005 0.00003 0.00041 0.00044 1.88995 A27 1.88941 0.00005 0.00003 0.00042 0.00045 1.88986 A28 1.90042 -0.00004 -0.00009 -0.00050 -0.00059 1.89983 A29 1.90033 -0.00004 -0.00009 -0.00049 -0.00058 1.89975 A30 1.83729 0.00005 0.00004 0.00084 0.00088 1.83817 D1 -0.00020 0.00000 0.00001 0.00005 0.00006 -0.00014 D2 3.14130 0.00000 0.00001 0.00006 0.00007 3.14138 D3 3.14131 0.00000 0.00001 0.00006 0.00007 3.14138 D4 -0.00037 0.00000 0.00001 0.00007 0.00008 -0.00029 D5 -0.99164 -0.00006 -0.00004 -0.00076 -0.00081 -0.99244 D6 0.99164 0.00005 0.00003 0.00062 0.00065 0.99229 D7 3.14149 0.00000 -0.00001 -0.00006 -0.00007 3.14142 D8 2.15003 -0.00006 -0.00004 -0.00077 -0.00081 2.14922 D9 -2.14988 0.00005 0.00003 0.00061 0.00064 -2.14924 D10 -0.00003 0.00000 -0.00001 -0.00007 -0.00008 -0.00010 D11 -0.00002 0.00000 -0.00001 -0.00007 -0.00007 -0.00009 D12 2.15005 -0.00006 -0.00004 -0.00078 -0.00082 2.14923 D13 -2.14989 0.00005 0.00003 0.00062 0.00065 -2.14924 D14 3.14149 0.00000 -0.00001 -0.00006 -0.00007 3.14143 D15 -0.99162 -0.00006 -0.00004 -0.00077 -0.00082 -0.99243 D16 0.99162 0.00005 0.00003 0.00063 0.00066 0.99228 D17 2.15290 -0.00001 -0.00005 0.00002 -0.00003 2.15287 D18 -2.15140 0.00001 0.00006 0.00009 0.00015 -2.15125 D19 0.00078 0.00000 0.00000 0.00007 0.00007 0.00085 D20 0.00846 0.00000 -0.00008 0.00027 0.00019 0.00865 D21 1.98735 0.00002 0.00004 0.00034 0.00037 1.98772 D22 -2.14366 0.00001 -0.00002 0.00031 0.00029 -2.14336 D23 -1.98606 -0.00002 -0.00003 -0.00020 -0.00023 -1.98629 D24 -0.00717 0.00000 0.00009 -0.00013 -0.00005 -0.00722 D25 2.14501 -0.00001 0.00003 -0.00016 -0.00013 2.14488 D26 -2.15422 0.00001 0.00000 0.00003 0.00003 -2.15419 D27 2.15198 -0.00001 -0.00001 -0.00015 -0.00016 2.15182 D28 -0.00115 0.00000 0.00000 -0.00007 -0.00007 -0.00122 D29 1.97590 0.00002 0.00001 0.00012 0.00013 1.97603 D30 -0.00108 0.00000 0.00000 -0.00006 -0.00007 -0.00115 D31 -2.15421 0.00001 0.00000 0.00002 0.00002 -2.15418 D32 -0.00112 0.00000 0.00000 -0.00004 -0.00004 -0.00116 D33 -1.97810 -0.00003 -0.00002 -0.00023 -0.00024 -1.97834 D34 2.15196 -0.00001 -0.00001 -0.00014 -0.00015 2.15181 D35 0.00077 0.00000 0.00000 0.00007 0.00007 0.00084 D36 -2.14367 0.00001 -0.00002 0.00031 0.00029 -2.14337 D37 2.14500 -0.00001 0.00003 -0.00016 -0.00013 2.14487 D38 2.15289 -0.00001 -0.00005 0.00002 -0.00003 2.15286 D39 0.00845 0.00000 -0.00008 0.00027 0.00019 0.00865 D40 -1.98607 -0.00002 -0.00003 -0.00020 -0.00022 -1.98629 D41 -2.15141 0.00001 0.00006 0.00009 0.00015 -2.15126 D42 1.98733 0.00002 0.00004 0.00034 0.00037 1.98771 D43 -0.00719 0.00000 0.00009 -0.00013 -0.00005 -0.00723 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-5.631542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907845 2.981405 -0.001644 2 1 0 -2.432920 3.937312 -0.002517 3 6 0 -2.574424 1.826948 -0.000834 4 1 0 -3.664801 1.803794 -0.000887 5 6 0 -0.419673 3.097231 -0.001368 6 1 0 -0.116373 3.699071 -0.885924 7 1 0 -0.116911 3.700603 0.882342 8 6 0 0.374266 1.782070 0.000084 9 1 0 1.048252 1.787009 -0.880704 10 1 0 1.046578 1.787928 0.882143 11 6 0 -0.394809 0.450101 0.000002 12 1 0 -0.062887 -0.135642 0.881368 13 1 0 -0.062995 -0.135534 -0.881474 14 6 0 -1.930733 0.480197 0.000111 15 1 0 -2.301102 -0.082930 0.884622 16 1 0 -2.301170 -0.084101 -0.883640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090625 0.000000 3 C 1.333078 2.115103 0.000000 4 H 2.115104 2.463622 1.090624 0.000000 5 C 1.492673 2.181490 2.501313 3.493399 0.000000 6 H 2.122821 2.490694 3.214069 4.119066 1.112043 7 H 2.122763 2.490563 3.214024 4.118921 1.112056 8 C 2.578069 3.539119 2.949031 4.039126 1.536226 9 H 3.307240 4.184922 3.728209 4.794500 2.155160 10 H 3.306672 4.184421 3.727307 4.793442 2.155170 11 C 2.949030 4.039126 2.578066 3.539114 2.647247 12 H 3.728212 4.794503 3.307243 4.184922 3.370161 13 H 3.727316 4.793452 3.306681 4.184428 3.369358 14 C 2.501313 3.493400 1.492675 2.181491 3.021948 15 H 3.214073 4.119069 2.122821 2.490688 3.799760 16 H 3.214023 4.118919 2.122763 2.490560 3.799909 6 7 8 9 10 6 H 0.000000 7 H 1.768267 0.000000 8 C 2.168093 2.168041 0.000000 9 H 2.238830 2.850926 1.109084 0.000000 10 H 2.851488 2.238757 1.109083 1.762847 0.000000 11 C 3.379082 3.379573 1.538057 2.155316 2.155353 12 H 4.222701 3.836626 2.155316 2.834804 2.220593 13 H 3.834979 4.222547 2.155353 2.220595 2.835701 14 C 3.799751 3.799908 2.647243 3.370154 3.369350 15 H 4.712897 4.368732 3.379087 4.222702 3.834980 16 H 4.368721 4.713138 3.379574 3.836624 4.222546 11 12 13 14 15 11 C 0.000000 12 H 1.109087 0.000000 13 H 1.109085 1.762842 0.000000 14 C 1.536218 2.155161 2.155171 0.000000 15 H 2.168093 2.238838 2.851488 1.112045 0.000000 16 H 2.168042 2.850933 2.238766 1.112058 1.768263 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 -0.666557 1.330648 0.000132 2 1 0 -1.231841 2.263341 0.000311 3 6 0 0.666521 1.330666 -0.000134 4 1 0 1.231781 2.263372 -0.000314 5 6 0 -1.510977 0.099783 0.000125 6 1 0 -2.184195 0.138491 0.884386 7 1 0 -2.184532 0.138843 -0.883880 8 6 0 -0.769011 -1.245385 -0.000355 9 1 0 -1.110652 -1.826159 0.880582 10 1 0 -1.109891 -1.825127 -0.882265 11 6 0 0.769046 -1.245361 0.000354 12 1 0 1.110701 -1.826131 -0.880584 13 1 0 1.109942 -1.825107 0.882258 14 6 0 1.510972 0.099820 -0.000122 15 1 0 2.184200 0.138552 -0.884378 16 1 0 2.184526 0.138905 0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934864 4.4646488 2.3991392 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3776126894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex1\jsheny3_ex1_opt1_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.277671861272E-02 A.U. after 8 cycles NFock= 7 Conv=0.48D-08 -V/T= 1.0001 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 -0.000115356 -0.000020977 0.000003809 2 1 0.000029262 0.000027753 0.000002435 3 6 -0.000038282 0.000109408 -0.000003974 4 1 -0.000009617 -0.000039134 -0.000002353 5 6 0.000209673 0.000175982 -0.000000694 6 1 -0.000050559 -0.000063249 0.000006276 7 1 -0.000046944 -0.000059430 -0.000011090 8 6 -0.000000643 -0.000101612 0.000004532 9 1 -0.000018701 0.000005666 -0.000001458 10 1 -0.000024830 0.000005357 0.000005153 11 6 0.000092507 0.000049714 -0.000004278 12 1 -0.000015036 0.000014035 0.000001143 13 1 -0.000017788 0.000019455 -0.000005037 14 6 -0.000052697 -0.000269681 0.000000746 15 1 0.000030235 0.000075871 -0.000006568 16 1 0.000028776 0.000070843 0.000011359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269681 RMS 0.000069169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101108 RMS 0.000025435 Search for a local minimum. Step number 6 out of a maximum of 99 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= -6.11D-06 DEPred=-5.63D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.4270D+00 2.3512D-02 Trust test= 1.08D+00 RLast= 7.84D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.03841 0.03939 0.04583 0.04995 0.06043 Eigenvalues --- 0.06212 0.06329 0.06771 0.09560 0.10157 Eigenvalues --- 0.10167 0.10588 0.10666 0.11304 0.12471 Eigenvalues --- 0.12809 0.13348 0.16000 0.21775 0.21997 Eigenvalues --- 0.22003 0.32125 0.36967 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37303 0.42740 0.44046 0.46450 0.46502 Eigenvalues --- 0.54408 0.74259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.33826815D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10917 -0.10917 Iteration 1 RMS(Cart)= 0.00017087 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06098 0.00001 0.00005 0.00000 0.00006 2.06104 R2 2.51915 0.00003 -0.00024 0.00016 -0.00008 2.51907 R3 2.82074 0.00010 0.00007 0.00021 0.00028 2.82102 R4 2.06098 0.00001 0.00005 0.00000 0.00006 2.06104 R5 2.82075 0.00010 0.00007 0.00021 0.00028 2.82103 R6 2.10146 -0.00005 -0.00017 -0.00007 -0.00024 2.10122 R7 2.10148 -0.00005 -0.00017 -0.00007 -0.00024 2.10124 R8 2.90305 0.00002 0.00000 0.00008 0.00007 2.90312 R9 2.09587 -0.00001 -0.00010 0.00002 -0.00008 2.09579 R10 2.09586 -0.00001 -0.00010 0.00002 -0.00008 2.09578 R11 2.90651 -0.00006 -0.00003 -0.00012 -0.00016 2.90635 R12 2.09587 -0.00001 -0.00010 0.00002 -0.00008 2.09579 R13 2.09587 -0.00001 -0.00010 0.00002 -0.00008 2.09578 R14 2.90303 0.00003 0.00000 0.00008 0.00008 2.90311 R15 2.10146 -0.00005 -0.00017 -0.00007 -0.00024 2.10122 R16 2.10148 -0.00005 -0.00017 -0.00007 -0.00025 2.10124 A1 2.11566 0.00005 0.00029 0.00012 0.00041 2.11607 A2 1.99542 -0.00003 -0.00033 -0.00012 -0.00044 1.99498 A3 2.17210 -0.00001 0.00004 -0.00001 0.00003 2.17213 A4 2.11566 0.00005 0.00029 0.00012 0.00041 2.11607 A5 2.17210 -0.00001 0.00004 -0.00001 0.00003 2.17213 A6 1.99542 -0.00003 -0.00033 -0.00012 -0.00044 1.99498 A7 1.88995 -0.00001 0.00005 -0.00023 -0.00018 1.88977 A8 1.88986 -0.00001 0.00005 -0.00021 -0.00017 1.88970 A9 2.03624 -0.00001 -0.00005 -0.00007 -0.00012 2.03612 A10 1.83818 0.00003 0.00009 0.00048 0.00057 1.83875 A11 1.89982 0.00000 -0.00006 0.00004 -0.00002 1.89980 A12 1.89974 0.00000 -0.00006 0.00005 -0.00001 1.89973 A13 1.88546 -0.00001 -0.00001 -0.00009 -0.00010 1.88536 A14 1.88548 -0.00001 -0.00001 -0.00008 -0.00009 1.88539 A15 2.07484 0.00002 0.00001 0.00008 0.00009 2.07493 A16 1.83713 0.00001 0.00002 0.00016 0.00018 1.83731 A17 1.88355 -0.00001 -0.00001 -0.00003 -0.00003 1.88352 A18 1.88360 -0.00001 -0.00001 -0.00002 -0.00003 1.88357 A19 1.88355 -0.00001 -0.00001 -0.00002 -0.00003 1.88352 A20 1.88360 -0.00001 -0.00001 -0.00002 -0.00003 1.88357 A21 2.07484 0.00002 0.00001 0.00008 0.00009 2.07493 A22 1.83712 0.00001 0.00002 0.00016 0.00019 1.83730 A23 1.88547 -0.00001 -0.00001 -0.00009 -0.00010 1.88537 A24 1.88549 -0.00001 -0.00001 -0.00009 -0.00010 1.88539 A25 2.03625 -0.00001 -0.00005 -0.00007 -0.00012 2.03613 A26 1.88995 -0.00001 0.00005 -0.00023 -0.00018 1.88977 A27 1.88986 -0.00001 0.00005 -0.00021 -0.00016 1.88970 A28 1.89983 0.00000 -0.00006 0.00004 -0.00002 1.89980 A29 1.89975 0.00000 -0.00006 0.00005 -0.00002 1.89973 A30 1.83817 0.00003 0.00010 0.00048 0.00058 1.83874 D1 -0.00014 0.00000 0.00001 0.00002 0.00003 -0.00011 D2 3.14138 0.00000 0.00001 0.00004 0.00004 3.14142 D3 3.14138 0.00000 0.00001 0.00003 0.00004 3.14142 D4 -0.00029 0.00000 0.00001 0.00005 0.00006 -0.00023 D5 -0.99244 -0.00001 -0.00009 -0.00022 -0.00031 -0.99275 D6 0.99229 0.00001 0.00007 0.00012 0.00019 0.99248 D7 3.14142 0.00000 -0.00001 -0.00004 -0.00005 3.14137 D8 2.14922 -0.00001 -0.00009 -0.00023 -0.00032 2.14890 D9 -2.14924 0.00001 0.00007 0.00011 0.00018 -2.14906 D10 -0.00010 0.00000 -0.00001 -0.00005 -0.00006 -0.00016 D11 -0.00009 0.00000 -0.00001 -0.00005 -0.00006 -0.00016 D12 2.14923 -0.00001 -0.00009 -0.00023 -0.00032 2.14891 D13 -2.14924 0.00001 0.00007 0.00011 0.00018 -2.14906 D14 3.14143 0.00000 -0.00001 -0.00004 -0.00005 3.14138 D15 -0.99243 -0.00001 -0.00009 -0.00022 -0.00031 -0.99274 D16 0.99228 0.00001 0.00007 0.00012 0.00019 0.99248 D17 2.15287 0.00000 0.00000 0.00001 0.00001 2.15288 D18 -2.15125 0.00000 0.00002 0.00011 0.00012 -2.15112 D19 0.00085 0.00000 0.00001 0.00007 0.00008 0.00093 D20 0.00865 0.00002 0.00002 0.00033 0.00035 0.00901 D21 1.98772 0.00002 0.00004 0.00043 0.00047 1.98819 D22 -2.14336 0.00002 0.00003 0.00039 0.00042 -2.14295 D23 -1.98629 -0.00002 -0.00002 -0.00028 -0.00031 -1.98660 D24 -0.00722 -0.00002 -0.00001 -0.00019 -0.00020 -0.00742 D25 2.14488 -0.00002 -0.00001 -0.00023 -0.00024 2.14464 D26 -2.15419 0.00000 0.00000 0.00001 0.00002 -2.15417 D27 2.15182 -0.00001 -0.00002 -0.00015 -0.00017 2.15164 D28 -0.00122 0.00000 -0.00001 -0.00008 -0.00009 -0.00131 D29 1.97603 0.00001 0.00001 0.00010 0.00011 1.97615 D30 -0.00115 0.00000 -0.00001 -0.00007 -0.00007 -0.00122 D31 -2.15418 0.00000 0.00000 0.00001 0.00001 -2.15417 D32 -0.00116 0.00000 0.00000 -0.00006 -0.00006 -0.00123 D33 -1.97834 -0.00001 -0.00003 -0.00023 -0.00025 -1.97859 D34 2.15181 -0.00001 -0.00002 -0.00015 -0.00017 2.15164 D35 0.00084 0.00000 0.00001 0.00007 0.00008 0.00092 D36 -2.14337 0.00002 0.00003 0.00039 0.00042 -2.14295 D37 2.14487 -0.00002 -0.00001 -0.00023 -0.00024 2.14463 D38 2.15286 0.00000 0.00000 0.00001 0.00001 2.15287 D39 0.00865 0.00002 0.00002 0.00033 0.00035 0.00900 D40 -1.98629 -0.00002 -0.00002 -0.00029 -0.00031 -1.98660 D41 -2.15126 0.00000 0.00002 0.00011 0.00013 -2.15113 D42 1.98771 0.00002 0.00004 0.00043 0.00047 1.98818 D43 -0.00723 -0.00002 0.00000 -0.00019 -0.00019 -0.00742 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.865121D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0906 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3331 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4927 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(3,14) 1.4927 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.112 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.1121 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.5362 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1091 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1091 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5381 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.1091 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1091 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5362 -DE/DX = 0.0 ! ! R15 R(14,15) 1.112 -DE/DX = -0.0001 ! ! R16 R(14,16) 1.1121 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 121.2183 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.3293 -DE/DX = 0.0 ! ! A3 A(3,1,5) 124.4524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.2184 -DE/DX = 0.0 ! ! A5 A(1,3,14) 124.4522 -DE/DX = 0.0 ! ! A6 A(4,3,14) 114.3293 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.2864 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.2813 -DE/DX = 0.0 ! ! A9 A(1,5,8) 116.6682 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.3197 -DE/DX = 0.0 ! ! A11 A(6,5,8) 108.8516 -DE/DX = 0.0 ! ! A12 A(7,5,8) 108.8469 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0292 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.03 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.8793 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.2598 -DE/DX = 0.0 ! ! A17 A(9,8,11) 107.9195 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.9224 -DE/DX = 0.0 ! ! A19 A(8,11,12) 107.9193 -DE/DX = 0.0 ! ! A20 A(8,11,13) 107.9222 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.8795 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.259 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0296 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0304 -DE/DX = 0.0 ! ! A25 A(3,14,11) 116.6684 -DE/DX = 0.0 ! ! A26 A(3,14,15) 108.2862 -DE/DX = 0.0 ! ! A27 A(3,14,16) 108.281 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.852 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.8474 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.3191 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0082 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 179.9875 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.9877 -DE/DX = 0.0 ! ! D4 D(5,1,3,14) -0.0166 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -56.8629 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 56.8538 -DE/DX = 0.0 ! ! D7 D(2,1,5,8) 179.9903 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 123.141 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -123.1423 -DE/DX = 0.0 ! ! D10 D(3,1,5,8) -0.0058 -DE/DX = 0.0 ! ! D11 D(1,3,14,11) -0.0054 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 123.1419 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -123.1423 -DE/DX = 0.0 ! ! D14 D(4,3,14,11) 179.9905 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -56.8622 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 56.8536 -DE/DX = 0.0 ! ! D17 D(1,5,8,9) 123.3502 -DE/DX = 0.0 ! ! D18 D(1,5,8,10) -123.2574 -DE/DX = 0.0 ! ! D19 D(1,5,8,11) 0.0487 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 0.4958 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 113.8881 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -122.8057 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -113.806 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -0.4137 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 122.8925 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.426 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.29 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) -0.0699 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 113.2184 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -0.0656 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -123.4255 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -0.0667 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -113.3507 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 123.2894 -DE/DX = 0.0 ! ! D35 D(8,11,14,3) 0.0484 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -122.8063 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 122.8922 -DE/DX = 0.0 ! ! D38 D(12,11,14,3) 123.35 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.4954 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.8061 -DE/DX = 0.0 ! ! D41 D(13,11,14,3) -123.2581 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.8872 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.4143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907845 2.981405 -0.001644 2 1 0 -2.432920 3.937312 -0.002517 3 6 0 -2.574424 1.826948 -0.000834 4 1 0 -3.664801 1.803794 -0.000887 5 6 0 -0.419673 3.097231 -0.001368 6 1 0 -0.116373 3.699071 -0.885924 7 1 0 -0.116911 3.700603 0.882342 8 6 0 0.374266 1.782070 0.000084 9 1 0 1.048252 1.787009 -0.880704 10 1 0 1.046578 1.787928 0.882143 11 6 0 -0.394809 0.450101 0.000002 12 1 0 -0.062887 -0.135642 0.881368 13 1 0 -0.062995 -0.135534 -0.881474 14 6 0 -1.930733 0.480197 0.000111 15 1 0 -2.301102 -0.082930 0.884622 16 1 0 -2.301170 -0.084101 -0.883640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090625 0.000000 3 C 1.333078 2.115103 0.000000 4 H 2.115104 2.463622 1.090624 0.000000 5 C 1.492673 2.181490 2.501313 3.493399 0.000000 6 H 2.122821 2.490694 3.214069 4.119066 1.112043 7 H 2.122763 2.490563 3.214024 4.118921 1.112056 8 C 2.578069 3.539119 2.949031 4.039126 1.536226 9 H 3.307240 4.184922 3.728209 4.794500 2.155160 10 H 3.306672 4.184421 3.727307 4.793442 2.155170 11 C 2.949030 4.039126 2.578066 3.539114 2.647247 12 H 3.728212 4.794503 3.307243 4.184922 3.370161 13 H 3.727316 4.793452 3.306681 4.184428 3.369358 14 C 2.501313 3.493400 1.492675 2.181491 3.021948 15 H 3.214073 4.119069 2.122821 2.490688 3.799760 16 H 3.214023 4.118919 2.122763 2.490560 3.799909 6 7 8 9 10 6 H 0.000000 7 H 1.768267 0.000000 8 C 2.168093 2.168041 0.000000 9 H 2.238830 2.850926 1.109084 0.000000 10 H 2.851488 2.238757 1.109083 1.762847 0.000000 11 C 3.379082 3.379573 1.538057 2.155316 2.155353 12 H 4.222701 3.836626 2.155316 2.834804 2.220593 13 H 3.834979 4.222547 2.155353 2.220595 2.835701 14 C 3.799751 3.799908 2.647243 3.370154 3.369350 15 H 4.712897 4.368732 3.379087 4.222702 3.834980 16 H 4.368721 4.713138 3.379574 3.836624 4.222546 11 12 13 14 15 11 C 0.000000 12 H 1.109087 0.000000 13 H 1.109085 1.762842 0.000000 14 C 1.536218 2.155161 2.155171 0.000000 15 H 2.168093 2.238838 2.851488 1.112045 0.000000 16 H 2.168042 2.850933 2.238766 1.112058 1.768263 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 -0.666557 1.330648 0.000132 2 1 0 -1.231841 2.263341 0.000311 3 6 0 0.666521 1.330666 -0.000134 4 1 0 1.231781 2.263372 -0.000314 5 6 0 -1.510977 0.099783 0.000125 6 1 0 -2.184195 0.138491 0.884386 7 1 0 -2.184532 0.138843 -0.883880 8 6 0 -0.769011 -1.245385 -0.000355 9 1 0 -1.110652 -1.826159 0.880582 10 1 0 -1.109891 -1.825127 -0.882265 11 6 0 0.769046 -1.245361 0.000354 12 1 0 1.110701 -1.826131 -0.880584 13 1 0 1.109942 -1.825107 0.882258 14 6 0 1.510972 0.099820 -0.000122 15 1 0 2.184200 0.138552 -0.884378 16 1 0 2.184526 0.138905 0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934864 4.4646488 2.3991392 ********************************************************************** 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) Virtual (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 -- -1.06305 -0.95792 -0.95142 -0.79783 -0.76840 Alpha occ. eigenvalues -- -0.60932 -0.59936 -0.59517 -0.52400 -0.52043 Alpha occ. eigenvalues -- -0.48184 -0.47447 -0.46800 -0.41900 -0.40545 Alpha occ. eigenvalues -- -0.40075 -0.34296 Alpha virt. eigenvalues -- 0.05766 0.14958 0.15517 0.17283 0.17295 Alpha virt. eigenvalues -- 0.18917 0.19569 0.20811 0.22102 0.22307 Alpha virt. eigenvalues -- 0.22938 0.23377 0.23846 0.23861 0.24172 Alpha virt. eigenvalues -- 0.24274 0.24713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154570 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154569 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868281 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251603 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864989 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864990 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.241455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877060 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877053 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.241455 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877060 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877053 0.000000 0.000000 0.000000 14 C 0.000000 4.251602 0.000000 0.000000 15 H 0.000000 0.000000 0.864989 0.000000 16 H 0.000000 0.000000 0.000000 0.864990 Mulliken charges: 1 1 C -0.154570 2 H 0.131719 3 C -0.154569 4 H 0.131719 5 C -0.251603 6 H 0.135011 7 H 0.135010 8 C -0.241455 9 H 0.122940 10 H 0.122947 11 C -0.241455 12 H 0.122940 13 H 0.122947 14 C -0.251602 15 H 0.135011 16 H 0.135010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022850 3 C -0.022850 5 C 0.018418 8 C 0.004432 11 C 0.004432 14 C 0.018418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4585 Z= 0.0000 Tot= 0.4585 N-N= 1.453776126894D+02 E-N=-2.488503882410D+02 KE=-2.114053683050D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|JS6815|14-Nov-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-1.9078454338,2.9814048066,-0.0016438762|H,-2.4329201588, 3.9373115234,-0.0025173535|C,-2.5744235529,1.8269482456,-0.0008337226| H,-3.664801451,1.8037937496,-0.0008873181|C,-0.4196730874,3.0972309679 ,-0.0013683714|H,-0.1163732125,3.6990705473,-0.885923887|H,-0.11691096 64,3.7006034573,0.8823422264|C,0.3742660408,1.7820703702,0.0000841026| H,1.0482516973,1.7870086269,-0.8807036793|H,1.0465778465,1.7879278416, 0.8821427562|C,-0.3948094408,0.4501014779,0.0000022144|H,-0.0628874205 ,-0.1356420547,0.8813683187|H,-0.0629950598,-0.1355340322,-0.881473770 3|C,-1.9307325852,0.4801966597,0.0001112499|H,-2.3011019847,-0.0829295 827,0.8846223894|H,-2.3011696108,-0.0841008142,-0.8836404792||Version= EM64W-G09RevD.01|State=1-A|HF=0.0027767|RMSD=4.803e-009|RMSF=6.917e-00 5|Dipole=0.1562248,-0.0902082,0.000089|PG=C01 [X(C6H10)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:34:07 2017.