Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4164. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom= connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- chairts2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46432 -1.17259 -0.40755 H -0.45754 -1.31353 -1.47458 C -1.18091 -0.10067 0.08804 H -1.46224 0.69986 -0.57023 H -1.03785 0.18978 1.11232 C -0.14991 -2.26259 0.3807 H 0.35216 -3.10583 -0.05548 H 0.05807 -2.10624 1.42297 C 1.33993 -0.18066 0.36753 H 1.13782 -0.22 1.42403 C 1.76821 -1.34372 -0.24249 H 2.15337 -2.14702 0.35731 H 2.17606 -1.28906 -1.2348 C 0.76381 0.84721 -0.35353 H 0.38367 1.70948 0.16157 H 1.11025 1.03785 -1.35235 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.22D+00. Add virtual bond connecting atoms H10 and H8 Dist= 4.11D+00. Add virtual bond connecting atoms C11 and C6 Dist= 4.19D+00. Add virtual bond connecting atoms H12 and H7 Dist= 3.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0763 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3814 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(5,10) 2.2358 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.2163 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.0818 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.1734 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3814 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.423 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4477 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 113.7746 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 121.7117 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 87.0859 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 88.1707 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.6323 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8696 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 114.6953 calculate D2E/DX2 analytically ! ! A10 A(3,5,10) 102.2967 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.6162 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8715 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 73.1054 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.6969 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 78.8561 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 92.5743 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 87.8412 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 102.8835 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 100.0979 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 73.6843 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 79.0218 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.4439 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 117.4656 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 121.6857 calculate D2E/DX2 analytically ! ! A25 A(5,10,8) 71.0679 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 92.2452 calculate D2E/DX2 analytically ! ! A27 A(8,10,9) 97.1534 calculate D2E/DX2 analytically ! ! A28 A(6,11,9) 87.511 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 80.9806 calculate D2E/DX2 analytically ! ! A30 A(6,11,13) 127.5476 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 119.6247 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 118.8674 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 114.6953 calculate D2E/DX2 analytically ! ! A34 A(7,12,11) 85.6105 calculate D2E/DX2 analytically ! ! A35 A(9,14,15) 119.6483 calculate D2E/DX2 analytically ! ! A36 A(9,14,16) 118.8727 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 114.6848 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -17.4285 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -167.0249 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -176.0237 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 34.3799 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,4) 97.9344 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,5) -51.6619 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 17.4012 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.9722 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 83.5102 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 175.9914 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -34.4376 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -117.8996 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,7) -98.5699 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,8) 51.001 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,11) -32.461 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,10) -176.0079 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,11) -60.1816 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,14) 67.7184 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,10) 65.2093 calculate D2E/DX2 analytically ! ! D20 D(3,1,9,11) -178.9644 calculate D2E/DX2 analytically ! ! D21 D(3,1,9,14) -51.0644 calculate D2E/DX2 analytically ! ! D22 D(6,1,9,10) -56.676 calculate D2E/DX2 analytically ! ! D23 D(6,1,9,11) 59.1503 calculate D2E/DX2 analytically ! ! D24 D(6,1,9,14) -172.9497 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,10) 35.1208 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,10) -115.9202 calculate D2E/DX2 analytically ! ! D27 D(3,5,10,8) -75.4501 calculate D2E/DX2 analytically ! ! D28 D(3,5,10,9) 21.3439 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,12) 87.7088 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,12) -63.0707 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,12) 24.6251 calculate D2E/DX2 analytically ! ! D32 D(1,6,8,10) -37.296 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 113.7156 calculate D2E/DX2 analytically ! ! D34 D(11,6,8,10) 34.801 calculate D2E/DX2 analytically ! ! D35 D(1,6,11,9) 58.7764 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,12) 179.299 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,13) -66.3994 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,9) -175.3334 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) -54.8108 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,13) 59.4907 calculate D2E/DX2 analytically ! ! D41 D(8,6,11,9) -60.6615 calculate D2E/DX2 analytically ! ! D42 D(8,6,11,12) 59.861 calculate D2E/DX2 analytically ! ! D43 D(8,6,11,13) 174.1626 calculate D2E/DX2 analytically ! ! D44 D(6,7,12,11) -57.7954 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,5) 75.899 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,9) -14.0262 calculate D2E/DX2 analytically ! ! D47 D(1,9,10,5) -38.3571 calculate D2E/DX2 analytically ! ! D48 D(1,9,10,8) 32.8395 calculate D2E/DX2 analytically ! ! D49 D(11,9,10,5) -115.116 calculate D2E/DX2 analytically ! ! D50 D(11,9,10,8) -43.9194 calculate D2E/DX2 analytically ! ! D51 D(14,9,10,5) 44.4372 calculate D2E/DX2 analytically ! ! D52 D(14,9,10,8) 115.6338 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,6) -32.3674 calculate D2E/DX2 analytically ! ! D54 D(1,9,11,12) -110.5244 calculate D2E/DX2 analytically ! ! D55 D(1,9,11,13) 99.8995 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,6) 60.7189 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -17.4381 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,13) -167.0142 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,6) -97.9192 calculate D2E/DX2 analytically ! ! D60 D(14,9,11,12) -176.0762 calculate D2E/DX2 analytically ! ! D61 D(14,9,11,13) 34.3477 calculate D2E/DX2 analytically ! ! D62 D(1,9,14,15) 113.1126 calculate D2E/DX2 analytically ! ! D63 D(1,9,14,16) -97.2764 calculate D2E/DX2 analytically ! ! D64 D(10,9,14,15) 17.3474 calculate D2E/DX2 analytically ! ! D65 D(10,9,14,16) 166.9583 calculate D2E/DX2 analytically ! ! D66 D(11,9,14,15) 175.981 calculate D2E/DX2 analytically ! ! D67 D(11,9,14,16) -34.408 calculate D2E/DX2 analytically ! ! D68 D(6,11,12,7) 24.5106 calculate D2E/DX2 analytically ! ! D69 D(9,11,12,7) 106.4139 calculate D2E/DX2 analytically ! ! D70 D(13,11,12,7) -102.8026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464320 -1.172593 -0.407551 2 1 0 -0.457539 -1.313528 -1.474582 3 6 0 -1.180911 -0.100667 0.088043 4 1 0 -1.462244 0.699865 -0.570227 5 1 0 -1.037850 0.189783 1.112319 6 6 0 -0.149913 -2.262593 0.380705 7 1 0 0.352157 -3.105832 -0.055475 8 1 0 0.058067 -2.106241 1.422965 9 6 0 1.339929 -0.180655 0.367527 10 1 0 1.137821 -0.219999 1.424026 11 6 0 1.768212 -1.343720 -0.242493 12 1 0 2.153369 -2.147017 0.357306 13 1 0 2.176057 -1.289065 -1.234801 14 6 0 0.763809 0.847211 -0.353532 15 1 0 0.383672 1.709475 0.161566 16 1 0 1.110249 1.037852 -1.352348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076320 0.000000 3 C 1.381354 2.106204 0.000000 4 H 2.128006 2.425086 1.073927 0.000000 5 H 2.120144 3.047748 1.074230 1.808661 0.000000 6 C 1.381412 2.106525 2.412992 3.376780 2.708845 7 H 2.127912 2.425248 3.376672 4.247393 3.762572 8 H 2.120231 3.047954 2.709135 3.762764 2.563058 9 C 2.200000 2.812055 2.537546 3.083321 2.519082 10 H 2.613229 3.484668 2.678733 3.403459 2.235761 11 C 2.245156 2.544193 3.217415 3.836599 3.472914 12 H 2.895998 3.296568 3.921412 4.694434 4.026730 13 H 2.769387 2.644603 3.798874 4.199374 4.245606 14 C 2.364493 2.723460 2.208030 2.241424 2.413899 15 H 3.057663 3.538808 2.393730 2.227609 2.287820 16 H 2.873669 2.828760 2.936046 2.709921 3.377593 6 7 8 9 10 6 C 0.000000 7 H 1.073955 0.000000 8 H 1.074248 1.808717 0.000000 9 C 2.560130 3.116293 2.542637 0.000000 10 H 2.630393 3.336798 2.173425 1.076377 0.000000 11 C 2.216282 2.268309 2.505950 1.381401 2.106520 12 H 2.306299 2.081845 2.351081 2.127996 2.425412 13 H 2.994621 2.831619 3.495337 2.120174 3.047983 14 C 3.323383 3.985580 3.518081 1.381430 2.106784 15 H 4.013734 4.820299 4.031977 2.128248 2.425988 16 H 3.935024 4.407573 4.323745 2.120255 3.048148 11 12 13 14 15 11 C 0.000000 12 H 1.073961 0.000000 13 H 1.074244 1.808702 0.000000 14 C 2.412743 3.376621 2.708275 0.000000 15 H 3.376716 4.247666 3.762144 1.073932 0.000000 16 H 2.708611 3.762234 2.562090 1.074243 1.808571 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 0.256635 -0.877591 -0.480892 2 1 0 0.286065 -0.814678 -1.554968 3 6 0 -0.884069 -1.402686 0.094616 4 1 0 -1.788531 -1.465561 -0.480983 5 1 0 -1.032300 -1.286022 1.152154 6 6 0 1.462878 -0.850486 0.191822 7 1 0 2.342717 -0.493955 -0.310321 8 1 0 1.460405 -0.698610 1.255277 9 6 0 -0.255465 1.021264 0.505060 10 1 0 -0.151031 0.732425 1.536686 11 6 0 0.902489 1.255636 -0.210818 12 1 0 1.825171 1.423987 0.312353 13 1 0 0.832342 1.743392 -1.165372 14 6 0 -1.448598 0.720831 -0.123049 15 1 0 -2.313620 0.480943 0.466459 16 1 0 -1.664439 1.176275 -1.071723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6522003 4.3953199 2.6930115 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2087488483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.034315 0.786670 -0.614565 -0.047781 Ang= 176.07 deg. Keep R1 ints in memory in canonical form, NReq=4724828. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.452138154 A.U. after 18 cycles NFock= 18 Conv=0.34D-08 -V/T= 1.9993 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701229. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-02 1.73D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-03 3.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-04 2.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-07 1.88D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-09 1.10D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-11 8.03D-07. 38 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-13 4.88D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 309 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17967 -11.17469 -11.17302 -11.17262 -11.15887 Alpha occ. eigenvalues -- -11.14560 -1.13531 -1.03039 -0.96755 -0.87511 Alpha occ. eigenvalues -- -0.77602 -0.76546 -0.65249 -0.63783 -0.61130 Alpha occ. eigenvalues -- -0.58974 -0.54728 -0.53168 -0.51388 -0.50665 Alpha occ. eigenvalues -- -0.47755 -0.27927 -0.25453 Alpha virt. eigenvalues -- 0.10547 0.19658 0.22384 0.25532 0.27412 Alpha virt. eigenvalues -- 0.30528 0.31705 0.35332 0.36118 0.37713 Alpha virt. eigenvalues -- 0.38093 0.38977 0.45169 0.52239 0.54369 Alpha virt. eigenvalues -- 0.55883 0.59851 0.87431 0.89703 0.93753 Alpha virt. eigenvalues -- 0.94605 0.96945 1.01892 1.04170 1.06088 Alpha virt. eigenvalues -- 1.06717 1.10348 1.10730 1.17882 1.19055 Alpha virt. eigenvalues -- 1.25324 1.29642 1.30139 1.33754 1.34475 Alpha virt. eigenvalues -- 1.34931 1.38152 1.39177 1.41170 1.43096 Alpha virt. eigenvalues -- 1.44016 1.48526 1.58563 1.59987 1.68224 Alpha virt. eigenvalues -- 1.71590 1.90361 2.14924 2.24059 2.48323 Alpha virt. eigenvalues -- 2.64487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.628999 0.401232 0.462903 -0.054346 -0.064217 0.471182 2 H 0.401232 0.423200 -0.035434 -0.002374 0.002249 -0.037853 3 C 0.462903 -0.035434 5.423382 0.394645 0.401557 -0.095720 4 H -0.054346 -0.002374 0.394645 0.466598 -0.026821 0.003313 5 H -0.064217 0.002249 0.401557 -0.026821 0.492109 0.000235 6 C 0.471182 -0.037853 -0.095720 0.003313 0.000235 5.404729 7 H -0.054098 -0.002280 0.003207 -0.000048 0.000011 0.392713 8 H -0.062961 0.002238 0.000340 0.000005 0.001457 0.395356 9 C -0.256781 -0.000570 -0.104067 0.000599 0.002365 -0.100350 10 H -0.003958 0.000128 0.001456 0.000160 0.000542 0.001128 11 C -0.107748 -0.002150 -0.023610 -0.000102 0.001082 -0.031443 12 H -0.003063 0.000253 0.000133 0.000000 -0.000007 -0.018082 13 H -0.000792 0.000161 0.000237 0.000008 -0.000008 -0.000336 14 C -0.082860 0.000420 -0.003515 -0.002232 -0.012262 -0.013101 15 H -0.000149 0.000073 -0.016044 -0.003298 0.000588 0.000012 16 H -0.000672 0.000388 -0.001508 -0.000586 0.000365 0.000125 7 8 9 10 11 12 1 C -0.054098 -0.062961 -0.256781 -0.003958 -0.107748 -0.003063 2 H -0.002280 0.002238 -0.000570 0.000128 -0.002150 0.000253 3 C 0.003207 0.000340 -0.104067 0.001456 -0.023610 0.000133 4 H -0.000048 0.000005 0.000599 0.000160 -0.000102 0.000000 5 H 0.000011 0.001457 0.002365 0.000542 0.001082 -0.000007 6 C 0.392713 0.395356 -0.100350 0.001128 -0.031443 -0.018082 7 H 0.466336 -0.026633 0.001274 0.000207 -0.002604 -0.004511 8 H -0.026633 0.480612 0.004745 0.000391 -0.008178 0.001108 9 C 0.001274 0.004745 5.534486 0.417289 0.480136 -0.044132 10 H 0.000207 0.000391 0.417289 0.468939 -0.046879 -0.002260 11 C -0.002604 -0.008178 0.480136 -0.046879 5.537179 0.394313 12 H -0.004511 0.001108 -0.044132 -0.002260 0.394313 0.466077 13 H -0.000180 0.000181 -0.052046 0.002205 0.396428 -0.021491 14 C -0.000142 0.000856 0.469193 -0.045619 -0.124792 0.003717 15 H 0.000001 -0.000002 -0.044976 -0.002280 0.003766 -0.000064 16 H 0.000005 -0.000003 -0.053017 0.002263 -0.000368 -0.000001 13 14 15 16 1 C -0.000792 -0.082860 -0.000149 -0.000672 2 H 0.000161 0.000420 0.000073 0.000388 3 C 0.000237 -0.003515 -0.016044 -0.001508 4 H 0.000008 -0.002232 -0.003298 -0.000586 5 H -0.000008 -0.012262 0.000588 0.000365 6 C -0.000336 -0.013101 0.000012 0.000125 7 H -0.000180 -0.000142 0.000001 0.000005 8 H 0.000181 0.000856 -0.000002 -0.000003 9 C -0.052046 0.469193 -0.044976 -0.053017 10 H 0.002205 -0.045619 -0.002280 0.002263 11 C 0.396428 -0.124792 0.003766 -0.000368 12 H -0.021491 0.003717 -0.000064 -0.000001 13 H 0.450684 -0.000408 0.000002 0.001834 14 C -0.000408 5.464165 0.393313 0.396232 15 H 0.000002 0.393313 0.463261 -0.021926 16 H 0.001834 0.396232 -0.021926 0.460511 Mulliken charges: 1 1 C -0.272671 2 H 0.250319 3 C -0.407961 4 H 0.224479 5 H 0.200754 6 C -0.371907 7 H 0.226742 8 H 0.210488 9 C -0.254147 10 H 0.206287 11 C -0.465031 12 H 0.228009 13 H 0.223521 14 C -0.442964 15 H 0.227722 16 H 0.216359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022352 3 C 0.017272 6 C 0.065323 9 C -0.047859 11 C -0.013500 14 C 0.001116 APT charges: 1 1 C -0.447706 2 H 0.466461 3 C -0.750822 4 H 0.442959 5 H 0.307045 6 C -0.722566 7 H 0.453623 8 H 0.317701 9 C -0.322914 10 H 0.373290 11 C -1.044262 12 H 0.484080 13 H 0.501701 14 C -1.048539 15 H 0.495184 16 H 0.494765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018755 3 C -0.000818 6 C 0.048758 9 C 0.050376 11 C -0.058481 14 C -0.058590 Electronic spatial extent (au): = 540.5490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1376 Y= 0.7528 Z= -0.3716 Tot= 0.8507 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1348 YY= -47.6524 ZZ= -36.4776 XY= 2.2377 XZ= 0.5380 YZ= -2.1465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9535 YY= -7.5641 ZZ= 3.6106 XY= 2.2377 XZ= 0.5380 YZ= -2.1465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6363 YYY= 6.5868 ZZZ= -0.5102 XYY= 0.0534 XXY= 2.4045 XXZ= 0.0706 XZZ= -0.0190 YZZ= 0.5173 YYZ= -4.1226 XYZ= 0.9048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.8292 YYYY= -360.3600 ZZZZ= -93.2387 XXXY= 10.6049 XXXZ= 0.6936 YYYX= 7.3470 YYYZ= -10.5835 ZZZX= 0.9205 ZZZY= -3.8019 XXYY= -113.6762 XXZZ= -69.5564 YYZZ= -68.3111 XXYZ= -1.4749 YYXZ= 2.1404 ZZXY= 1.0649 N-N= 2.372087488483D+02 E-N=-1.012629313393D+03 KE= 2.316205592563D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.809 2.426 72.990 3.004 -10.730 50.224 Calling FoFJK, ICntrl= 100147 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 -0.162783705 -0.085814412 -0.005529619 2 1 0.004288750 0.002573602 0.001300095 3 6 0.044596876 0.019992861 -0.022633136 4 1 -0.019104352 -0.007426877 -0.001835809 5 1 -0.018641348 -0.008056848 0.003577348 6 6 0.033033732 0.021130831 -0.030749062 7 1 -0.018497048 -0.009851953 -0.000504424 8 1 -0.016696721 -0.007922104 0.003634825 9 6 0.078814530 0.034471118 -0.002090544 10 1 0.002252356 0.001366463 -0.002056621 11 6 0.051012848 0.030557443 0.039189264 12 1 0.008130508 0.006603340 -0.000013622 13 1 -0.016154476 -0.007869221 -0.008412895 14 6 0.037508201 0.016371762 0.033959662 15 1 0.007465149 0.001666551 0.000320681 16 1 -0.015225299 -0.007792555 -0.008156142 ------------------------------------------------------------------- Cartesian Forces: Max 0.162783705 RMS 0.034515561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087189468 RMS 0.012185040 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08183 -0.00467 0.00488 0.00659 0.01009 Eigenvalues --- 0.01309 0.01448 0.01680 0.01974 0.02053 Eigenvalues --- 0.02154 0.02372 0.02525 0.02713 0.03632 Eigenvalues --- 0.03784 0.04583 0.05422 0.05986 0.06536 Eigenvalues --- 0.07027 0.08325 0.09887 0.10760 0.12575 Eigenvalues --- 0.13804 0.15728 0.20036 0.30398 0.31350 Eigenvalues --- 0.33608 0.35153 0.37914 0.38700 0.39233 Eigenvalues --- 0.39461 0.39600 0.39841 0.39970 0.40085 Eigenvalues --- 0.46499 0.54259 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D1 D24 1 -0.32427 -0.23101 -0.21981 -0.18618 -0.18569 D51 D20 D62 D64 D10 1 0.17825 -0.17580 -0.16985 -0.16374 -0.15742 RFO step: Lambda0=1.721118635D-04 Lambda=-8.89297350D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03430259 RMS(Int)= 0.00106227 Iteration 2 RMS(Cart)= 0.00113753 RMS(Int)= 0.00063368 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00063368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03395 -0.00160 0.00000 0.00035 0.00035 2.03430 R2 2.61038 -0.01302 0.00000 -0.01865 -0.01879 2.59159 R3 2.61049 -0.01781 0.00000 -0.00862 -0.00783 2.60266 R4 4.15740 0.08719 0.00000 0.20379 0.20283 4.36022 R5 2.02943 0.00059 0.00000 -0.00109 -0.00109 2.02834 R6 2.03000 0.01075 0.00000 0.00255 0.00263 2.03263 R7 4.22498 0.02583 0.00000 0.10165 0.10188 4.32686 R8 2.02948 -0.00347 0.00000 -0.00391 -0.00374 2.02575 R9 2.03003 0.00194 0.00000 0.00151 0.00159 2.03162 R10 4.18817 0.02629 0.00000 -0.04352 -0.04283 4.14533 R11 3.93412 0.01901 0.00000 0.06403 0.06381 3.99793 R12 4.10718 0.00849 0.00000 0.03803 0.03832 4.14550 R13 2.03406 -0.00172 0.00000 -0.00211 -0.00214 2.03191 R14 2.61047 -0.00710 0.00000 -0.00399 -0.00465 2.60582 R15 2.61052 -0.01842 0.00000 -0.01431 -0.01431 2.59621 R16 2.02949 -0.00670 0.00000 -0.00328 -0.00355 2.02594 R17 2.03003 0.00124 0.00000 0.00103 0.00103 2.03106 R18 2.02944 -0.00115 0.00000 0.00097 0.00097 2.03041 R19 2.03002 0.00129 0.00000 0.00099 0.00099 2.03102 A1 2.04942 -0.00401 0.00000 0.00046 0.00038 2.04980 A2 2.04985 -0.00007 0.00000 0.00304 0.00348 2.05333 A3 1.98574 0.00165 0.00000 0.03574 0.03561 2.02135 A4 2.12427 0.00865 0.00000 0.02161 0.01843 2.14269 A5 1.51994 0.00187 0.00000 -0.03711 -0.03639 1.48355 A6 1.53887 -0.01366 0.00000 -0.06047 -0.05956 1.47930 A7 2.08798 0.00795 0.00000 0.01626 0.01495 2.10293 A8 2.07467 -0.00816 0.00000 0.01164 0.01003 2.08469 A9 2.00181 0.00481 0.00000 0.01572 0.01445 2.01626 A10 1.78541 0.01396 0.00000 0.02493 0.02529 1.81070 A11 2.08770 0.00809 0.00000 0.02182 0.01999 2.10769 A12 2.07470 0.00482 0.00000 0.01441 0.01411 2.08881 A13 1.27593 0.02237 0.00000 0.06462 0.06514 1.34107 A14 2.00184 -0.00644 0.00000 -0.00334 -0.00355 1.99829 A15 1.37630 0.00175 0.00000 0.02776 0.02742 1.40371 A16 1.61573 -0.01205 0.00000 -0.03168 -0.03230 1.58343 A17 1.53312 0.00087 0.00000 -0.02261 -0.02194 1.51118 A18 1.79566 0.00573 0.00000 0.03421 0.03421 1.82987 A19 1.74704 -0.01546 0.00000 0.02361 0.02313 1.77016 A20 1.28603 0.00107 0.00000 -0.01702 -0.01718 1.26885 A21 1.37919 0.01886 0.00000 -0.01972 -0.01851 1.36068 A22 2.04978 -0.00623 0.00000 -0.00593 -0.00547 2.04431 A23 2.05016 -0.01094 0.00000 -0.02321 -0.02296 2.02720 A24 2.12382 0.01780 0.00000 0.02032 0.01922 2.14304 A25 1.24037 -0.01193 0.00000 -0.02728 -0.02783 1.21254 A26 1.60998 0.00649 0.00000 -0.03333 -0.03334 1.57664 A27 1.69565 0.00627 0.00000 -0.03564 -0.03578 1.65986 A28 1.52736 0.00669 0.00000 0.03113 0.03130 1.55865 A29 1.41338 -0.00224 0.00000 0.02766 0.02809 1.44147 A30 2.22613 -0.01056 0.00000 -0.06832 -0.06886 2.15726 A31 2.08784 0.00226 0.00000 0.00507 0.00443 2.09228 A32 2.07463 0.00069 0.00000 0.00694 0.00705 2.08168 A33 2.00181 0.00036 0.00000 -0.00670 -0.00638 1.99543 A34 1.49418 0.00626 0.00000 -0.02195 -0.02192 1.47227 A35 2.08826 -0.00434 0.00000 -0.00603 -0.00604 2.08222 A36 2.07472 0.00880 0.00000 0.01515 0.01514 2.08986 A37 2.00163 -0.00103 0.00000 -0.00488 -0.00489 1.99674 D1 -0.30419 0.01312 0.00000 0.05896 0.05897 -0.24522 D2 -2.91513 0.00225 0.00000 -0.03561 -0.03588 -2.95102 D3 -3.07219 -0.00048 0.00000 -0.01698 -0.01719 -3.08939 D4 0.60004 -0.01136 0.00000 -0.11155 -0.11204 0.48800 D5 1.70928 0.01527 0.00000 0.07947 0.07986 1.78914 D6 -0.90167 0.00440 0.00000 -0.01510 -0.01499 -0.91666 D7 0.30371 -0.00718 0.00000 -0.04332 -0.04380 0.25991 D8 2.91421 0.00422 0.00000 0.02339 0.02393 2.93814 D9 1.45753 0.00726 0.00000 0.02861 0.02845 1.48597 D10 3.07163 0.00562 0.00000 0.03211 0.03188 3.10351 D11 -0.60105 0.01702 0.00000 0.09883 0.09961 -0.50144 D12 -2.05774 0.02007 0.00000 0.10405 0.10413 -1.95361 D13 -1.72037 -0.00138 0.00000 -0.05101 -0.05236 -1.77273 D14 0.89014 0.01002 0.00000 0.01570 0.01537 0.90551 D15 -0.56655 0.01306 0.00000 0.02093 0.01989 -0.54666 D16 -3.07192 0.00067 0.00000 0.00262 0.00268 -3.06924 D17 -1.05037 -0.00208 0.00000 -0.01016 -0.00984 -1.06021 D18 1.18191 0.00795 0.00000 0.03145 0.03148 1.21339 D19 1.13812 0.00393 0.00000 0.01316 0.01390 1.15202 D20 -3.12352 0.00118 0.00000 0.00037 0.00138 -3.12214 D21 -0.89124 0.01121 0.00000 0.04198 0.04270 -0.84854 D22 -0.98918 -0.00571 0.00000 -0.01593 -0.01628 -1.00546 D23 1.03237 -0.00846 0.00000 -0.02871 -0.02880 1.00357 D24 -3.01854 0.00156 0.00000 0.01290 0.01252 -3.00602 D25 0.61297 0.00463 0.00000 0.05468 0.05460 0.66758 D26 -2.02319 -0.00690 0.00000 -0.03562 -0.03593 -2.05912 D27 -1.31685 0.00470 0.00000 0.01044 0.01027 -1.30658 D28 0.37252 0.00914 0.00000 -0.01584 -0.01538 0.35714 D29 1.53081 0.02036 0.00000 0.08517 0.08594 1.61675 D30 -1.10079 0.00636 0.00000 0.01634 0.01681 -1.08398 D31 0.42979 -0.00495 0.00000 -0.00548 -0.00578 0.42401 D32 -0.65094 -0.02005 0.00000 -0.06052 -0.06052 -0.71146 D33 1.98471 -0.00511 0.00000 0.01013 0.00971 1.99442 D34 0.60739 -0.00178 0.00000 -0.00603 -0.00582 0.60157 D35 1.02584 0.00401 0.00000 0.02370 0.02182 1.04766 D36 3.12936 0.00524 0.00000 0.01837 0.01730 -3.13653 D37 -1.15889 0.00214 0.00000 0.01937 0.01823 -1.14066 D38 -3.06014 0.00200 0.00000 0.00436 0.00451 -3.05564 D39 -0.95663 0.00323 0.00000 -0.00097 -0.00001 -0.95664 D40 1.03831 0.00014 0.00000 0.00003 0.00092 1.03923 D41 -1.05874 -0.00228 0.00000 0.00603 0.00553 -1.05321 D42 1.04477 -0.00105 0.00000 0.00070 0.00101 1.04578 D43 3.03971 -0.00415 0.00000 0.00170 0.00194 3.04165 D44 -1.00872 0.00215 0.00000 0.02157 0.02216 -0.98656 D45 1.32469 -0.00288 0.00000 -0.01590 -0.01559 1.30909 D46 -0.24480 -0.00613 0.00000 0.01079 0.01027 -0.23453 D47 -0.66946 0.00819 0.00000 0.02216 0.02162 -0.64784 D48 0.57316 -0.00307 0.00000 -0.00927 -0.00939 0.56376 D49 -2.00915 0.01497 0.00000 0.03012 0.03018 -1.97898 D50 -0.76654 0.00371 0.00000 -0.00131 -0.00084 -0.76738 D51 0.77558 0.02055 0.00000 0.00901 0.00909 0.78467 D52 2.01819 0.00929 0.00000 -0.02241 -0.02192 1.99627 D53 -0.56492 0.01197 0.00000 0.00846 0.00944 -0.55548 D54 -1.92901 0.01099 0.00000 -0.04122 -0.04090 -1.96991 D55 1.74358 0.00406 0.00000 -0.05017 -0.04970 1.69387 D56 1.05974 -0.00374 0.00000 0.02878 0.02912 1.08887 D57 -0.30435 -0.00472 0.00000 -0.02090 -0.02122 -0.32557 D58 -2.91495 -0.01165 0.00000 -0.02985 -0.03002 -2.94496 D59 -1.70901 -0.00308 0.00000 0.06054 0.06128 -1.64773 D60 -3.07311 -0.00406 0.00000 0.01086 0.01094 -3.06217 D61 0.59948 -0.01099 0.00000 0.00191 0.00214 0.60162 D62 1.97419 -0.00026 0.00000 0.04291 0.04319 2.01738 D63 -1.69779 0.00654 0.00000 0.05027 0.05056 -1.64724 D64 0.30277 0.00627 0.00000 0.02270 0.02264 0.32540 D65 2.91397 0.01306 0.00000 0.03006 0.03000 2.94397 D66 3.07145 0.00656 0.00000 -0.00556 -0.00578 3.06566 D67 -0.60053 0.01336 0.00000 0.00180 0.00158 -0.59896 D68 0.42779 -0.00408 0.00000 -0.00473 -0.00498 0.42281 D69 1.85727 0.00190 0.00000 0.04715 0.04738 1.90465 D70 -1.79424 0.00862 0.00000 0.05954 0.05949 -1.73475 Item Value Threshold Converged? Maximum Force 0.087189 0.000450 NO RMS Force 0.012185 0.000300 NO Maximum Displacement 0.152964 0.001800 NO RMS Displacement 0.034761 0.001200 NO Predicted change in Energy=-3.827858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515219 -1.194843 -0.437216 2 1 0 -0.538484 -1.355211 -1.501453 3 6 0 -1.176245 -0.096981 0.051159 4 1 0 -1.498379 0.683917 -0.611039 5 1 0 -1.030851 0.195118 1.076098 6 6 0 -0.134158 -2.251233 0.360094 7 1 0 0.350538 -3.109411 -0.061495 8 1 0 0.082785 -2.082541 1.399466 9 6 0 1.380748 -0.166884 0.382776 10 1 0 1.195927 -0.192708 1.441700 11 6 0 1.778525 -1.344125 -0.215011 12 1 0 2.177029 -2.139113 0.383782 13 1 0 2.146980 -1.322606 -1.224441 14 6 0 0.779014 0.854117 -0.312174 15 1 0 0.427953 1.718050 0.221499 16 1 0 1.064403 1.046731 -1.330300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076503 0.000000 3 C 1.371411 2.097733 0.000000 4 H 2.127571 2.423278 1.073349 0.000000 5 H 2.118487 3.047903 1.075622 1.817674 0.000000 6 C 1.377269 2.105158 2.412920 3.379246 2.702101 7 H 2.134542 2.437428 3.379126 4.255564 3.757960 8 H 2.125798 3.054556 2.710265 3.767692 2.555872 9 C 2.307331 2.940389 2.579355 3.162420 2.535261 10 H 2.731780 3.608566 2.751358 3.498785 2.289676 11 C 2.309312 2.650205 3.218211 3.874002 3.453813 12 H 2.968817 3.397443 3.940227 4.740020 4.027211 13 H 2.779091 2.699910 3.764722 4.206071 4.206492 14 C 2.426708 2.833958 2.204458 2.303216 2.374277 15 H 3.131840 3.653423 2.428334 2.339509 2.275472 16 H 2.884001 2.892727 2.870019 2.686414 3.302436 6 7 8 9 10 6 C 0.000000 7 H 1.071979 0.000000 8 H 1.075088 1.805702 0.000000 9 C 2.576813 3.149154 2.527471 0.000000 10 H 2.678903 3.388427 2.193705 1.075243 0.000000 11 C 2.193615 2.275731 2.455062 1.378939 2.099970 12 H 2.314026 2.115613 2.328233 2.126911 2.422859 13 H 2.928599 2.787888 3.423929 2.122722 3.047865 14 C 3.305907 3.994494 3.469641 1.373857 2.084642 15 H 4.011282 4.836368 3.993900 2.118208 2.393673 16 H 3.894939 4.403747 4.267030 2.123102 3.039324 11 12 13 14 15 11 C 0.000000 12 H 1.072084 0.000000 13 H 1.074788 1.803875 0.000000 14 C 2.416761 3.376126 2.727945 0.000000 15 H 3.375130 4.238314 3.780395 1.074444 0.000000 16 H 2.733136 3.784919 2.607094 1.074768 1.806604 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 0.265098 -0.961410 -0.461880 2 1 0 0.319092 -0.990188 -1.536643 3 6 0 -0.898913 -1.388479 0.124174 4 1 0 -1.787502 -1.521225 -0.463079 5 1 0 -1.058703 -1.211548 1.173042 6 6 0 1.446558 -0.832729 0.234153 7 1 0 2.346006 -0.529141 -0.263809 8 1 0 1.423350 -0.612294 1.286143 9 6 0 -0.257349 1.086673 0.463420 10 1 0 -0.174896 0.872981 1.513984 11 6 0 0.917973 1.242620 -0.240690 12 1 0 1.830713 1.448673 0.282580 13 1 0 0.883242 1.633549 -1.241259 14 6 0 -1.441930 0.732223 -0.135424 15 1 0 -2.308358 0.557504 0.475483 16 1 0 -1.661563 1.078306 -1.128960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5717429 4.3692053 2.6584528 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2333444621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.021923 0.004211 0.003539 Ang= 2.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724796. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.490187105 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.9996 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 -0.142113360 -0.073140583 -0.007076034 2 1 0.003935493 0.001426412 0.000858467 3 6 0.047908541 0.024638569 -0.018754433 4 1 -0.016417609 -0.006623147 -0.000375991 5 1 -0.020402103 -0.008659169 0.002462851 6 6 0.043218061 0.023025828 -0.028582126 7 1 -0.018460789 -0.010621330 -0.001576115 8 1 -0.017790570 -0.007666413 0.003072725 9 6 0.061243927 0.027357708 0.004122675 10 1 0.004308205 0.000763704 0.000748146 11 6 0.039445577 0.022095832 0.032786386 12 1 0.009418084 0.005523543 0.001422831 13 1 -0.015780764 -0.006990064 -0.006793950 14 6 0.029641725 0.015031173 0.023971951 15 1 0.005211170 0.001231183 -0.000233651 16 1 -0.013365586 -0.007393246 -0.006053733 ------------------------------------------------------------------- Cartesian Forces: Max 0.142113360 RMS 0.030218976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068294462 RMS 0.009591794 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08164 -0.00161 0.00503 0.00661 0.01008 Eigenvalues --- 0.01306 0.01436 0.01679 0.01980 0.02052 Eigenvalues --- 0.02164 0.02369 0.02530 0.02702 0.03639 Eigenvalues --- 0.03781 0.04583 0.05443 0.05979 0.06555 Eigenvalues --- 0.07030 0.08302 0.09852 0.10741 0.12533 Eigenvalues --- 0.13815 0.15727 0.19977 0.30380 0.31344 Eigenvalues --- 0.33600 0.35136 0.37897 0.38686 0.39231 Eigenvalues --- 0.39444 0.39598 0.39840 0.39970 0.40085 Eigenvalues --- 0.46569 0.54317 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D1 1 -0.33003 -0.23100 -0.22139 -0.18536 -0.18258 D51 D20 D62 D10 D64 1 0.17590 -0.17580 -0.17119 -0.16158 -0.16152 RFO step: Lambda0=1.898654776D-04 Lambda=-7.11030022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.03310460 RMS(Int)= 0.00098571 Iteration 2 RMS(Cart)= 0.00086329 RMS(Int)= 0.00065235 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00065235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03430 -0.00115 0.00000 -0.00007 -0.00007 2.03423 R2 2.59159 -0.00808 0.00000 -0.01149 -0.01160 2.57999 R3 2.60266 -0.01127 0.00000 -0.00482 -0.00413 2.59853 R4 4.36022 0.06829 0.00000 0.19210 0.19134 4.55157 R5 2.02834 0.00034 0.00000 -0.00138 -0.00138 2.02696 R6 2.03263 0.00711 0.00000 -0.00016 -0.00017 2.03246 R7 4.32686 0.02171 0.00000 0.10854 0.10861 4.43547 R8 2.02575 -0.00221 0.00000 -0.00291 -0.00272 2.02302 R9 2.03162 0.00128 0.00000 0.00041 0.00044 2.03207 R10 4.14533 0.01863 0.00000 -0.04896 -0.04837 4.09696 R11 3.99793 0.01609 0.00000 0.07075 0.07046 4.06839 R12 4.14550 0.00752 0.00000 0.04974 0.05014 4.19565 R13 2.03191 -0.00084 0.00000 -0.00171 -0.00163 2.03028 R14 2.60582 -0.00406 0.00000 -0.00298 -0.00351 2.60231 R15 2.59621 -0.01177 0.00000 -0.00683 -0.00683 2.58938 R16 2.02594 -0.00451 0.00000 -0.00189 -0.00212 2.02382 R17 2.03106 0.00083 0.00000 0.00061 0.00061 2.03166 R18 2.03041 -0.00083 0.00000 0.00084 0.00084 2.03124 R19 2.03102 0.00086 0.00000 0.00056 0.00056 2.03158 A1 2.04980 -0.00235 0.00000 0.00343 0.00347 2.05327 A2 2.05333 0.00001 0.00000 0.00442 0.00505 2.05838 A3 2.02135 0.00237 0.00000 0.03921 0.03902 2.06037 A4 2.14269 0.00582 0.00000 0.01191 0.00851 2.15120 A5 1.48355 -0.00037 0.00000 -0.04135 -0.04073 1.44282 A6 1.47930 -0.01177 0.00000 -0.05846 -0.05771 1.42160 A7 2.10293 0.00576 0.00000 0.01284 0.01119 2.11413 A8 2.08469 -0.00527 0.00000 0.01270 0.01089 2.09559 A9 2.01626 0.00356 0.00000 0.01441 0.01271 2.02896 A10 1.81070 0.01044 0.00000 0.02072 0.02096 1.83166 A11 2.10769 0.00615 0.00000 0.01714 0.01502 2.12270 A12 2.08881 0.00384 0.00000 0.01416 0.01362 2.10242 A13 1.34107 0.01861 0.00000 0.06312 0.06371 1.40478 A14 1.99829 -0.00467 0.00000 0.00034 0.00010 1.99839 A15 1.40371 0.00193 0.00000 0.03137 0.03106 1.43478 A16 1.58343 -0.00926 0.00000 -0.02693 -0.02761 1.55582 A17 1.51118 0.00016 0.00000 -0.02500 -0.02436 1.48682 A18 1.82987 0.00501 0.00000 0.03214 0.03205 1.86192 A19 1.77016 -0.01069 0.00000 0.03194 0.03150 1.80167 A20 1.26885 0.00032 0.00000 -0.01878 -0.01886 1.24999 A21 1.36068 0.01319 0.00000 -0.02311 -0.02208 1.33860 A22 2.04431 -0.00470 0.00000 -0.00313 -0.00265 2.04166 A23 2.02720 -0.00789 0.00000 -0.01722 -0.01688 2.01032 A24 2.14304 0.01285 0.00000 0.01190 0.01077 2.15380 A25 1.21254 -0.00882 0.00000 -0.03134 -0.03172 1.18082 A26 1.57664 0.00407 0.00000 -0.03918 -0.03932 1.53732 A27 1.65986 0.00354 0.00000 -0.04165 -0.04179 1.61807 A28 1.55865 0.00532 0.00000 0.03052 0.03071 1.58936 A29 1.44147 -0.00071 0.00000 0.03122 0.03165 1.47312 A30 2.15726 -0.00979 0.00000 -0.07145 -0.07194 2.08532 A31 2.09228 0.00193 0.00000 0.00372 0.00292 2.09520 A32 2.08168 0.00080 0.00000 0.00685 0.00691 2.08859 A33 1.99543 -0.00001 0.00000 -0.00542 -0.00490 1.99053 A34 1.47227 0.00375 0.00000 -0.02435 -0.02431 1.44796 A35 2.08222 -0.00255 0.00000 -0.00381 -0.00382 2.07840 A36 2.08986 0.00642 0.00000 0.01060 0.01059 2.10045 A37 1.99674 -0.00067 0.00000 -0.00352 -0.00353 1.99321 D1 -0.24522 0.01168 0.00000 0.06275 0.06276 -0.18246 D2 -2.95102 0.00027 0.00000 -0.04483 -0.04513 -2.99615 D3 -3.08939 -0.00178 0.00000 -0.01466 -0.01459 -3.10398 D4 0.48800 -0.01319 0.00000 -0.12225 -0.12249 0.36551 D5 1.78914 0.01380 0.00000 0.08574 0.08603 1.87517 D6 -0.91666 0.00239 0.00000 -0.02185 -0.02186 -0.93853 D7 0.25991 -0.00758 0.00000 -0.04639 -0.04682 0.21310 D8 2.93814 0.00434 0.00000 0.03183 0.03229 2.97043 D9 1.48597 0.00532 0.00000 0.03019 0.03009 1.51606 D10 3.10351 0.00553 0.00000 0.03102 0.03050 3.13401 D11 -0.50144 0.01745 0.00000 0.10923 0.10961 -0.39183 D12 -1.95361 0.01843 0.00000 0.10760 0.10741 -1.84620 D13 -1.77273 -0.00393 0.00000 -0.06024 -0.06133 -1.83406 D14 0.90551 0.00798 0.00000 0.01797 0.01778 0.92328 D15 -0.54666 0.00897 0.00000 0.01634 0.01558 -0.53109 D16 -3.06924 0.00079 0.00000 0.00431 0.00438 -3.06486 D17 -1.06021 -0.00146 0.00000 -0.00839 -0.00814 -1.06835 D18 1.21339 0.00576 0.00000 0.02946 0.02962 1.24301 D19 1.15202 0.00323 0.00000 0.01495 0.01583 1.16785 D20 -3.12214 0.00098 0.00000 0.00225 0.00331 -3.11883 D21 -0.84854 0.00820 0.00000 0.04010 0.04108 -0.80746 D22 -1.00546 -0.00471 0.00000 -0.01385 -0.01429 -1.01975 D23 1.00357 -0.00696 0.00000 -0.02654 -0.02682 0.97675 D24 -3.00602 0.00026 0.00000 0.01131 0.01095 -2.99507 D25 0.66758 0.00509 0.00000 0.06253 0.06283 0.73041 D26 -2.05912 -0.00645 0.00000 -0.03954 -0.03963 -2.09875 D27 -1.30658 0.00340 0.00000 0.00593 0.00560 -1.30099 D28 0.35714 0.00590 0.00000 -0.02294 -0.02240 0.33474 D29 1.61675 0.01812 0.00000 0.08691 0.08764 1.70439 D30 -1.08398 0.00483 0.00000 0.00932 0.00980 -1.07419 D31 0.42401 -0.00369 0.00000 -0.00616 -0.00647 0.41754 D32 -0.71146 -0.01665 0.00000 -0.06526 -0.06553 -0.77699 D33 1.99442 -0.00285 0.00000 0.01229 0.01176 2.00618 D34 0.60157 -0.00103 0.00000 -0.00983 -0.00969 0.59189 D35 1.04766 0.00232 0.00000 0.02188 0.02017 1.06783 D36 -3.13653 0.00350 0.00000 0.01803 0.01714 -3.11939 D37 -1.14066 0.00147 0.00000 0.02111 0.01997 -1.12069 D38 -3.05564 0.00139 0.00000 0.00467 0.00487 -3.05077 D39 -0.95664 0.00257 0.00000 0.00082 0.00184 -0.95480 D40 1.03923 0.00054 0.00000 0.00390 0.00467 1.04390 D41 -1.05321 -0.00182 0.00000 0.00786 0.00740 -1.04581 D42 1.04578 -0.00063 0.00000 0.00401 0.00437 1.05015 D43 3.04165 -0.00266 0.00000 0.00709 0.00720 3.04886 D44 -0.98656 0.00226 0.00000 0.02546 0.02603 -0.96054 D45 1.30909 -0.00204 0.00000 -0.00961 -0.00923 1.29987 D46 -0.23453 -0.00420 0.00000 0.01982 0.01930 -0.21523 D47 -0.64784 0.00606 0.00000 0.02044 0.01980 -0.62803 D48 0.56376 -0.00251 0.00000 -0.01355 -0.01338 0.55038 D49 -1.97898 0.01121 0.00000 0.02658 0.02645 -1.95253 D50 -0.76738 0.00263 0.00000 -0.00740 -0.00673 -0.77411 D51 0.78467 0.01479 0.00000 0.00710 0.00683 0.79149 D52 1.99627 0.00621 0.00000 -0.02688 -0.02636 1.96991 D53 -0.55548 0.00894 0.00000 0.00787 0.00880 -0.54668 D54 -1.96991 0.00686 0.00000 -0.04570 -0.04543 -2.01535 D55 1.69387 0.00106 0.00000 -0.05510 -0.05466 1.63922 D56 1.08887 -0.00198 0.00000 0.03646 0.03685 1.12572 D57 -0.32557 -0.00406 0.00000 -0.01712 -0.01739 -0.34295 D58 -2.94496 -0.00987 0.00000 -0.02651 -0.02661 -2.97158 D59 -1.64773 -0.00064 0.00000 0.06440 0.06499 -1.58274 D60 -3.06217 -0.00272 0.00000 0.01083 0.01075 -3.05142 D61 0.60162 -0.00852 0.00000 0.00143 0.00152 0.60315 D62 2.01738 0.00013 0.00000 0.04782 0.04799 2.06538 D63 -1.64724 0.00667 0.00000 0.05369 0.05386 -1.59337 D64 0.32540 0.00476 0.00000 0.02006 0.01998 0.34538 D65 2.94397 0.01130 0.00000 0.02592 0.02585 2.96982 D66 3.06566 0.00405 0.00000 -0.00470 -0.00479 3.06087 D67 -0.59896 0.01059 0.00000 0.00117 0.00108 -0.59788 D68 0.42281 -0.00314 0.00000 -0.00540 -0.00566 0.41716 D69 1.90465 0.00230 0.00000 0.04792 0.04816 1.95281 D70 -1.73475 0.00803 0.00000 0.06021 0.06011 -1.67464 Item Value Threshold Converged? Maximum Force 0.068294 0.000450 NO RMS Force 0.009592 0.000300 NO Maximum Displacement 0.143199 0.001800 NO RMS Displacement 0.033312 0.001200 NO Predicted change in Energy=-3.221731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560414 -1.215699 -0.467916 2 1 0 -0.614262 -1.395329 -1.527924 3 6 0 -1.164180 -0.090591 0.015378 4 1 0 -1.528032 0.671254 -0.646226 5 1 0 -1.022582 0.198474 1.041616 6 6 0 -0.116878 -2.238483 0.337097 7 1 0 0.347266 -3.112766 -0.070644 8 1 0 0.102781 -2.059643 1.374443 9 6 0 1.418933 -0.154117 0.401860 10 1 0 1.257407 -0.165365 1.463968 11 6 0 1.787020 -1.343431 -0.186695 12 1 0 2.202083 -2.130676 0.409063 13 1 0 2.111529 -1.351949 -1.211624 14 6 0 0.788805 0.858316 -0.273036 15 1 0 0.465447 1.727000 0.271216 16 1 0 1.015642 1.045284 -1.307129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076469 0.000000 3 C 1.365274 2.094405 0.000000 4 H 2.128067 2.425517 1.072621 0.000000 5 H 2.119474 3.051143 1.075534 1.824229 0.000000 6 C 1.375084 2.106325 2.411179 3.380066 2.693586 7 H 2.140227 2.449039 3.380149 4.262258 3.752055 8 H 2.132218 3.062548 2.707289 3.768349 2.544860 9 C 2.408584 3.065706 2.612638 3.234861 2.548452 10 H 2.853042 3.737295 2.822780 3.593260 2.347150 11 C 2.367667 2.750953 3.212480 3.906366 3.432213 12 H 3.039352 3.496348 3.955839 4.783116 4.027844 13 H 2.776859 2.744424 3.718445 4.202312 4.159755 14 C 2.481916 2.936368 2.190378 2.354144 2.333414 15 H 3.202840 3.761863 2.454542 2.435212 2.268069 16 H 2.881019 2.943115 2.791211 2.654612 3.223049 6 7 8 9 10 6 C 0.000000 7 H 1.070539 0.000000 8 H 1.075323 1.804748 0.000000 9 C 2.589882 3.182033 2.511813 0.000000 10 H 2.730625 3.445368 2.220240 1.074379 0.000000 11 C 2.168018 2.284055 2.405571 1.377081 2.095952 12 H 2.322580 2.152897 2.311725 2.126067 2.422330 13 H 2.854869 2.741339 3.350171 2.125516 3.048983 14 C 3.283700 4.000676 3.420424 1.370243 2.069950 15 H 4.008553 4.853264 3.960720 2.113009 2.372953 16 H 3.843072 4.389192 4.202941 2.126464 3.033661 11 12 13 14 15 11 C 0.000000 12 H 1.070962 0.000000 13 H 1.075109 1.800345 0.000000 14 C 2.419004 3.375898 2.741499 0.000000 15 H 3.373987 4.232797 3.793195 1.074887 0.000000 16 H 2.748883 3.799957 2.637577 1.075063 1.805166 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 0.273582 -1.039554 -0.438102 2 1 0 0.351172 -1.158542 -1.505157 3 6 0 -0.913240 -1.368253 0.151289 4 1 0 -1.786777 -1.572082 -0.436847 5 1 0 -1.080909 -1.140455 1.188964 6 6 0 1.429831 -0.811844 0.270483 7 1 0 2.348385 -0.562139 -0.219374 8 1 0 1.387260 -0.531920 1.307860 9 6 0 -0.258278 1.146418 0.422090 10 1 0 -0.196890 1.013410 1.486435 11 6 0 0.931238 1.228489 -0.266872 12 1 0 1.835317 1.474989 0.251623 13 1 0 0.927533 1.517016 -1.302534 14 6 0 -1.434571 0.737784 -0.149678 15 1 0 -2.306046 0.627595 0.469816 16 1 0 -1.650416 0.973887 -1.176044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5263195 4.3368889 2.6297768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4777348990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.020914 0.004187 0.003105 Ang= 2.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724728. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.521907732 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.9999 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 -0.120754697 -0.061963982 -0.006241969 2 1 0.003337396 0.000544609 0.000682603 3 6 0.048039338 0.027167375 -0.015520129 4 1 -0.014072159 -0.005738615 0.000641728 5 1 -0.021336627 -0.008965510 0.002045046 6 6 0.049151654 0.023782967 -0.026798847 7 1 -0.018048240 -0.010946589 -0.001910321 8 1 -0.018686426 -0.007467877 0.002676696 9 6 0.045612894 0.021838641 0.007918581 10 1 0.006292218 0.000384956 0.002780822 11 6 0.029764670 0.014539961 0.026254004 12 1 0.010018598 0.004571128 0.002181425 13 1 -0.014588713 -0.005710605 -0.005060617 14 6 0.022567485 0.013727881 0.015070431 15 1 0.003615481 0.000922239 -0.000607031 16 1 -0.010912872 -0.006686580 -0.004112420 ------------------------------------------------------------------- Cartesian Forces: Max 0.120754697 RMS 0.026244930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052368011 RMS 0.007483519 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08115 0.00258 0.00611 0.00709 0.01003 Eigenvalues --- 0.01310 0.01418 0.01675 0.01978 0.02053 Eigenvalues --- 0.02165 0.02361 0.02550 0.02682 0.03636 Eigenvalues --- 0.03776 0.04570 0.05461 0.05947 0.06551 Eigenvalues --- 0.07031 0.08253 0.09785 0.10661 0.12388 Eigenvalues --- 0.13829 0.15726 0.19878 0.30317 0.31328 Eigenvalues --- 0.33579 0.35089 0.37854 0.38640 0.39226 Eigenvalues --- 0.39411 0.39596 0.39838 0.39968 0.40085 Eigenvalues --- 0.46689 0.54409 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D1 1 0.33886 0.22944 0.22193 0.18499 0.17716 D20 D51 D62 D10 D64 1 0.17539 -0.17414 0.17006 0.16456 0.15890 RFO step: Lambda0=3.146031811D-04 Lambda=-5.62258480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.03004193 RMS(Int)= 0.00138998 Iteration 2 RMS(Cart)= 0.00143636 RMS(Int)= 0.00081347 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00081347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03423 -0.00093 0.00000 -0.00120 -0.00120 2.03303 R2 2.57999 -0.00314 0.00000 -0.00327 -0.00292 2.57708 R3 2.59853 -0.00665 0.00000 -0.00696 -0.00620 2.59233 R4 4.55157 0.05237 0.00000 0.21212 0.21110 4.76266 R5 2.02696 0.00030 0.00000 -0.00154 -0.00154 2.02542 R6 2.03246 0.00451 0.00000 -0.00104 -0.00074 2.03172 R7 4.43547 0.01799 0.00000 0.08746 0.08743 4.52290 R8 2.02302 -0.00112 0.00000 -0.00187 -0.00168 2.02134 R9 2.03207 0.00068 0.00000 -0.00029 -0.00012 2.03195 R10 4.09696 0.01263 0.00000 0.00187 0.00270 4.09966 R11 4.06839 0.01345 0.00000 0.09766 0.09734 4.16573 R12 4.19565 0.00680 0.00000 0.05247 0.05291 4.24855 R13 2.03028 0.00009 0.00000 0.00041 0.00018 2.03046 R14 2.60231 -0.00128 0.00000 -0.00511 -0.00592 2.59638 R15 2.58938 -0.00624 0.00000 -0.00007 -0.00007 2.58931 R16 2.02382 -0.00271 0.00000 -0.00083 -0.00110 2.02273 R17 2.03166 0.00047 0.00000 0.00018 0.00018 2.03184 R18 2.03124 -0.00065 0.00000 -0.00026 -0.00026 2.03098 R19 2.03158 0.00049 0.00000 0.00006 0.00006 2.03163 A1 2.05327 -0.00084 0.00000 0.00572 0.00533 2.05860 A2 2.05838 0.00004 0.00000 0.00487 0.00507 2.06345 A3 2.06037 0.00260 0.00000 0.02972 0.02956 2.08993 A4 2.15120 0.00311 0.00000 0.00886 0.00432 2.15552 A5 1.44282 -0.00179 0.00000 -0.05068 -0.04993 1.39289 A6 1.42160 -0.00969 0.00000 -0.05933 -0.05861 1.36299 A7 2.11413 0.00401 0.00000 0.00914 0.00639 2.12051 A8 2.09559 -0.00338 0.00000 0.01596 0.01344 2.10902 A9 2.02896 0.00247 0.00000 0.01256 0.00978 2.03874 A10 1.83166 0.00740 0.00000 0.01023 0.01060 1.84227 A11 2.12270 0.00433 0.00000 0.01346 0.01092 2.13362 A12 2.10242 0.00290 0.00000 0.01682 0.01544 2.11787 A13 1.40478 0.01512 0.00000 0.07260 0.07307 1.47785 A14 1.99839 -0.00315 0.00000 0.00205 0.00152 1.99991 A15 1.43478 0.00200 0.00000 0.03116 0.03072 1.46550 A16 1.55582 -0.00670 0.00000 -0.01954 -0.02006 1.53576 A17 1.48682 -0.00038 0.00000 -0.02311 -0.02246 1.46436 A18 1.86192 0.00413 0.00000 0.01838 0.01835 1.88027 A19 1.80167 -0.00720 0.00000 0.00880 0.00851 1.81017 A20 1.24999 -0.00014 0.00000 -0.00264 -0.00303 1.24696 A21 1.33860 0.00907 0.00000 -0.01259 -0.01213 1.32647 A22 2.04166 -0.00360 0.00000 -0.00328 -0.00300 2.03866 A23 2.01032 -0.00497 0.00000 -0.01111 -0.01096 1.99936 A24 2.15380 0.00862 0.00000 0.00886 0.00825 2.16205 A25 1.18082 -0.00645 0.00000 -0.02399 -0.02443 1.15639 A26 1.53732 0.00250 0.00000 -0.02092 -0.02127 1.51606 A27 1.61807 0.00167 0.00000 -0.02467 -0.02481 1.59327 A28 1.58936 0.00404 0.00000 0.01709 0.01715 1.60651 A29 1.47312 0.00031 0.00000 0.02207 0.02233 1.49544 A30 2.08532 -0.00852 0.00000 -0.06800 -0.06824 2.01708 A31 2.09520 0.00157 0.00000 0.00710 0.00696 2.10216 A32 2.08859 0.00068 0.00000 0.00829 0.00763 2.09622 A33 1.99053 -0.00011 0.00000 -0.00043 -0.00028 1.99025 A34 1.44796 0.00193 0.00000 -0.01365 -0.01369 1.43427 A35 2.07840 -0.00112 0.00000 0.00280 0.00270 2.08110 A36 2.10045 0.00410 0.00000 0.00588 0.00578 2.10623 A37 1.99321 -0.00031 0.00000 0.00270 0.00259 1.99580 D1 -0.18246 0.01020 0.00000 0.09016 0.09009 -0.09237 D2 -2.99615 -0.00131 0.00000 -0.04681 -0.04722 -3.04337 D3 -3.10398 -0.00213 0.00000 -0.01423 -0.01421 -3.11818 D4 0.36551 -0.01364 0.00000 -0.15120 -0.15152 0.21400 D5 1.87517 0.01211 0.00000 0.09811 0.09849 1.97366 D6 -0.93853 0.00059 0.00000 -0.03886 -0.03882 -0.97734 D7 0.21310 -0.00751 0.00000 -0.06035 -0.06078 0.15232 D8 2.97043 0.00444 0.00000 0.04014 0.04068 3.01112 D9 1.51606 0.00381 0.00000 0.02286 0.02238 1.53844 D10 3.13401 0.00475 0.00000 0.04443 0.04382 -3.10536 D11 -0.39183 0.01669 0.00000 0.14492 0.14527 -0.24656 D12 -1.84620 0.01606 0.00000 0.12764 0.12697 -1.71923 D13 -1.83406 -0.00543 0.00000 -0.06384 -0.06499 -1.89905 D14 0.92328 0.00651 0.00000 0.03664 0.03647 0.95975 D15 -0.53109 0.00588 0.00000 0.01937 0.01817 -0.51292 D16 -3.06486 0.00101 0.00000 0.00243 0.00253 -3.06232 D17 -1.06835 -0.00096 0.00000 -0.00361 -0.00319 -1.07154 D18 1.24301 0.00364 0.00000 0.01729 0.01724 1.26025 D19 1.16785 0.00258 0.00000 0.01902 0.02023 1.18809 D20 -3.11883 0.00061 0.00000 0.01299 0.01451 -3.10431 D21 -0.80746 0.00521 0.00000 0.03388 0.03494 -0.77252 D22 -1.01975 -0.00373 0.00000 -0.01989 -0.02037 -1.04012 D23 0.97675 -0.00570 0.00000 -0.02592 -0.02609 0.95066 D24 -2.99507 -0.00110 0.00000 -0.00502 -0.00566 -3.00073 D25 0.73041 0.00541 0.00000 0.07628 0.07677 0.80718 D26 -2.09875 -0.00591 0.00000 -0.05356 -0.05368 -2.15243 D27 -1.30099 0.00214 0.00000 0.00301 0.00322 -1.29777 D28 0.33474 0.00330 0.00000 -0.01359 -0.01301 0.32173 D29 1.70439 0.01572 0.00000 0.09564 0.09623 1.80062 D30 -1.07419 0.00330 0.00000 -0.00216 -0.00162 -1.07580 D31 0.41754 -0.00267 0.00000 -0.00967 -0.00975 0.40779 D32 -0.77699 -0.01374 0.00000 -0.07914 -0.07968 -0.85667 D33 2.00618 -0.00114 0.00000 0.01670 0.01620 2.02238 D34 0.59189 -0.00051 0.00000 -0.00841 -0.00822 0.58366 D35 1.06783 0.00111 0.00000 0.01272 0.01089 1.07872 D36 -3.11939 0.00227 0.00000 0.01733 0.01601 -3.10339 D37 -1.12069 0.00104 0.00000 0.01934 0.01784 -1.10284 D38 -3.05077 0.00086 0.00000 -0.00251 -0.00206 -3.05283 D39 -0.95480 0.00202 0.00000 0.00210 0.00305 -0.95175 D40 1.04390 0.00079 0.00000 0.00412 0.00489 1.04879 D41 -1.04581 -0.00143 0.00000 0.00015 -0.00019 -1.04600 D42 1.05015 -0.00027 0.00000 0.00476 0.00492 1.05508 D43 3.04886 -0.00150 0.00000 0.00678 0.00676 3.05562 D44 -0.96054 0.00223 0.00000 0.02142 0.02175 -0.93879 D45 1.29987 -0.00093 0.00000 -0.00171 -0.00220 1.29767 D46 -0.21523 -0.00249 0.00000 0.01242 0.01183 -0.20340 D47 -0.62803 0.00427 0.00000 0.01370 0.01359 -0.61445 D48 0.55038 -0.00213 0.00000 -0.01034 -0.01055 0.53983 D49 -1.95253 0.00819 0.00000 0.01296 0.01342 -1.93910 D50 -0.77411 0.00179 0.00000 -0.01108 -0.01072 -0.78483 D51 0.79149 0.01041 0.00000 0.00165 0.00188 0.79337 D52 1.96991 0.00402 0.00000 -0.02239 -0.02226 1.94765 D53 -0.54668 0.00662 0.00000 0.01779 0.01864 -0.52804 D54 -2.01535 0.00398 0.00000 -0.01734 -0.01706 -2.03241 D55 1.63922 -0.00068 0.00000 -0.04996 -0.04966 1.58956 D56 1.12572 -0.00076 0.00000 0.02764 0.02788 1.15360 D57 -0.34295 -0.00340 0.00000 -0.00750 -0.00782 -0.35077 D58 -2.97158 -0.00806 0.00000 -0.04012 -0.04042 -3.01199 D59 -1.58274 0.00050 0.00000 0.04520 0.04568 -1.53706 D60 -3.05142 -0.00214 0.00000 0.01007 0.00999 -3.04143 D61 0.60315 -0.00680 0.00000 -0.02255 -0.02262 0.58053 D62 2.06538 0.00034 0.00000 0.02944 0.02949 2.09486 D63 -1.59337 0.00598 0.00000 0.05478 0.05485 -1.53852 D64 0.34538 0.00356 0.00000 0.02328 0.02331 0.36869 D65 2.96982 0.00920 0.00000 0.04862 0.04868 3.01850 D66 3.06087 0.00255 0.00000 0.00765 0.00753 3.06840 D67 -0.59788 0.00819 0.00000 0.03299 0.03290 -0.56498 D68 0.41716 -0.00233 0.00000 -0.00907 -0.00925 0.40791 D69 1.95281 0.00236 0.00000 0.02279 0.02306 1.97587 D70 -1.67464 0.00696 0.00000 0.05597 0.05586 -1.61878 Item Value Threshold Converged? Maximum Force 0.052368 0.000450 NO RMS Force 0.007484 0.000300 NO Maximum Displacement 0.162135 0.001800 NO RMS Displacement 0.030873 0.001200 NO Predicted change in Energy=-3.020506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618846 -1.242790 -0.491226 2 1 0 -0.700060 -1.437334 -1.546200 3 6 0 -1.152160 -0.082627 -0.012312 4 1 0 -1.564177 0.657338 -0.669169 5 1 0 -1.019582 0.201642 1.016057 6 6 0 -0.105168 -2.228559 0.312659 7 1 0 0.337964 -3.116824 -0.085793 8 1 0 0.109194 -2.048594 1.350853 9 6 0 1.456282 -0.141158 0.420987 10 1 0 1.301520 -0.147244 1.484240 11 6 0 1.813824 -1.333801 -0.159960 12 1 0 2.235083 -2.120347 0.431310 13 1 0 2.097749 -1.365050 -1.196526 14 6 0 0.809671 0.868185 -0.242776 15 1 0 0.504651 1.743314 0.301461 16 1 0 0.984621 1.036126 -1.290160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075831 0.000000 3 C 1.363730 2.095815 0.000000 4 H 2.129742 2.429719 1.071806 0.000000 5 H 2.125764 3.058348 1.075140 1.828723 0.000000 6 C 1.371801 2.106013 2.409735 3.379511 2.690129 7 H 2.142864 2.455802 3.381157 4.266470 3.750896 8 H 2.138369 3.069438 2.704489 3.768651 2.539643 9 C 2.520294 3.193698 2.644833 3.308959 2.569343 10 H 2.964877 3.854118 2.874785 3.673791 2.393414 11 C 2.456808 2.872628 3.222467 3.954089 3.430567 12 H 3.125075 3.604458 3.977753 4.833319 4.040595 13 H 2.809321 2.820502 3.689022 4.216380 4.131319 14 C 2.560978 3.048544 2.192246 2.421038 2.318428 15 H 3.287463 3.870621 2.485465 2.530122 2.282693 16 H 2.898769 3.003616 2.729531 2.650563 3.167307 6 7 8 9 10 6 C 0.000000 7 H 1.069648 0.000000 8 H 1.075260 1.804828 0.000000 9 C 2.609042 3.219013 2.513485 0.000000 10 H 2.771867 3.494546 2.248236 1.074475 0.000000 11 C 2.169444 2.315779 2.387310 1.373947 2.091355 12 H 2.345755 2.204410 2.317351 2.126929 2.423497 13 H 2.806444 2.720162 3.303138 2.127378 3.050170 14 C 3.276471 4.015900 3.396753 1.370205 2.062910 15 H 4.018429 4.878390 3.954260 2.114503 2.368158 16 H 3.796687 4.372145 4.154133 2.129903 3.032835 11 12 13 14 15 11 C 0.000000 12 H 1.070380 0.000000 13 H 1.075202 1.799773 0.000000 14 C 2.421554 3.378982 2.748840 0.000000 15 H 3.375719 4.235461 3.800506 1.074747 0.000000 16 H 2.753449 3.806630 2.648295 1.075093 1.806584 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 0.357865 -1.107447 -0.412146 2 1 0 0.465560 -1.293718 -1.466242 3 6 0 -0.837542 -1.408207 0.171213 4 1 0 -1.676181 -1.738673 -0.408652 5 1 0 -1.027219 -1.158566 1.199624 6 6 0 1.464690 -0.706867 0.292347 7 1 0 2.383345 -0.444590 -0.188725 8 1 0 1.391433 -0.393161 1.318216 9 6 0 -0.335295 1.179343 0.389103 10 1 0 -0.282408 1.101123 1.459421 11 6 0 0.857242 1.294627 -0.283428 12 1 0 1.738819 1.621922 0.227858 13 1 0 0.863494 1.495700 -1.339642 14 6 0 -1.477084 0.661722 -0.163932 15 1 0 -2.350993 0.543476 0.450383 16 1 0 -1.685105 0.787459 -1.211186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5023666 4.2284243 2.5757970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1180606974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 0.016273 0.004120 -0.029521 Ang= 3.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724672. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.551970953 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0004 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 -0.092686304 -0.047344532 -0.002688447 2 1 0.002109751 -0.000124053 0.000388340 3 6 0.045652978 0.026874561 -0.012441960 4 1 -0.011287972 -0.004443760 0.001321677 5 1 -0.020753847 -0.008937732 0.001527196 6 6 0.049734985 0.022185682 -0.023290609 7 1 -0.016755136 -0.010474223 -0.001866414 8 1 -0.018444247 -0.006899746 0.002031974 9 6 0.029692518 0.016159113 0.009344352 10 1 0.008376661 0.000751762 0.003702898 11 6 0.019251394 0.007507709 0.018737350 12 1 0.009641020 0.003872244 0.002641921 13 1 -0.012338063 -0.004102941 -0.003425716 14 6 0.012786097 0.009389222 0.006868690 15 1 0.002504511 0.000691658 -0.000618061 16 1 -0.007484346 -0.005104965 -0.002233190 ------------------------------------------------------------------- Cartesian Forces: Max 0.092686304 RMS 0.021184999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034690103 RMS 0.005257924 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08055 0.00384 0.00635 0.00930 0.01137 Eigenvalues --- 0.01304 0.01424 0.01682 0.01996 0.02060 Eigenvalues --- 0.02164 0.02355 0.02605 0.02656 0.03620 Eigenvalues --- 0.03764 0.04533 0.05425 0.05874 0.06460 Eigenvalues --- 0.06981 0.08143 0.09630 0.10487 0.12059 Eigenvalues --- 0.13815 0.15723 0.19507 0.30247 0.31301 Eigenvalues --- 0.33544 0.35003 0.37767 0.38544 0.39217 Eigenvalues --- 0.39346 0.39593 0.39834 0.39965 0.40081 Eigenvalues --- 0.46611 0.54401 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D20 1 -0.34450 -0.22793 -0.22366 -0.18501 -0.17360 D51 D1 D62 D10 D29 1 0.17165 -0.16991 -0.16960 -0.16781 0.16154 RFO step: Lambda0=2.145480316D-04 Lambda=-4.10918521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.02839247 RMS(Int)= 0.00114573 Iteration 2 RMS(Cart)= 0.00087113 RMS(Int)= 0.00086988 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00086988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 -0.00052 0.00000 -0.00130 -0.00130 2.03173 R2 2.57708 0.00071 0.00000 0.00756 0.00790 2.58498 R3 2.59233 -0.00274 0.00000 -0.00446 -0.00386 2.58847 R4 4.76266 0.03469 0.00000 0.19475 0.19403 4.95670 R5 2.02542 0.00046 0.00000 -0.00087 -0.00087 2.02455 R6 2.03172 0.00187 0.00000 -0.00384 -0.00364 2.02808 R7 4.52290 0.01307 0.00000 0.08922 0.08909 4.61199 R8 2.02134 -0.00025 0.00000 -0.00052 -0.00030 2.02104 R9 2.03195 0.00005 0.00000 -0.00235 -0.00226 2.02969 R10 4.09966 0.00658 0.00000 -0.00401 -0.00339 4.09626 R11 4.16573 0.01062 0.00000 0.11337 0.11300 4.27873 R12 4.24855 0.00602 0.00000 0.07147 0.07197 4.32052 R13 2.03046 0.00083 0.00000 0.00204 0.00196 2.03242 R14 2.59638 0.00059 0.00000 -0.00220 -0.00289 2.59349 R15 2.58931 -0.00196 0.00000 0.00793 0.00793 2.59724 R16 2.02273 -0.00114 0.00000 0.00060 0.00038 2.02310 R17 2.03184 0.00016 0.00000 -0.00045 -0.00045 2.03139 R18 2.03098 -0.00046 0.00000 -0.00040 -0.00040 2.03058 R19 2.03163 0.00016 0.00000 -0.00053 -0.00053 2.03110 A1 2.05860 0.00019 0.00000 0.00792 0.00768 2.06628 A2 2.06345 -0.00002 0.00000 0.00502 0.00536 2.06881 A3 2.08993 0.00250 0.00000 0.03209 0.03189 2.12182 A4 2.15552 0.00081 0.00000 -0.00314 -0.00752 2.14800 A5 1.39289 -0.00280 0.00000 -0.05449 -0.05398 1.33891 A6 1.36299 -0.00701 0.00000 -0.05404 -0.05361 1.30938 A7 2.12051 0.00230 0.00000 0.00486 0.00146 2.12197 A8 2.10902 -0.00185 0.00000 0.01022 0.00706 2.11608 A9 2.03874 0.00128 0.00000 0.00931 0.00589 2.04463 A10 1.84227 0.00426 0.00000 0.00456 0.00458 1.84685 A11 2.13362 0.00245 0.00000 0.00709 0.00404 2.13766 A12 2.11787 0.00163 0.00000 0.01168 0.00980 2.12767 A13 1.47785 0.01067 0.00000 0.06862 0.06924 1.54709 A14 1.99991 -0.00154 0.00000 0.00788 0.00720 2.00711 A15 1.46550 0.00214 0.00000 0.03845 0.03810 1.50359 A16 1.53576 -0.00394 0.00000 -0.01140 -0.01186 1.52390 A17 1.46436 -0.00105 0.00000 -0.03034 -0.02972 1.43464 A18 1.88027 0.00294 0.00000 0.01341 0.01323 1.89350 A19 1.81017 -0.00356 0.00000 0.01599 0.01569 1.82586 A20 1.24696 -0.00042 0.00000 -0.00541 -0.00563 1.24133 A21 1.32647 0.00432 0.00000 -0.02022 -0.01998 1.30649 A22 2.03866 -0.00226 0.00000 -0.00232 -0.00209 2.03657 A23 1.99936 -0.00190 0.00000 0.00090 0.00107 2.00044 A24 2.16205 0.00398 0.00000 -0.00441 -0.00499 2.15706 A25 1.15639 -0.00420 0.00000 -0.03032 -0.03052 1.12587 A26 1.51606 0.00075 0.00000 -0.02522 -0.02577 1.49029 A27 1.59327 -0.00008 0.00000 -0.02953 -0.02966 1.56361 A28 1.60651 0.00267 0.00000 0.01750 0.01756 1.62407 A29 1.49544 0.00105 0.00000 0.02515 0.02540 1.52084 A30 2.01708 -0.00679 0.00000 -0.07030 -0.07057 1.94651 A31 2.10216 0.00102 0.00000 0.00540 0.00512 2.10728 A32 2.09622 0.00043 0.00000 0.00480 0.00415 2.10037 A33 1.99025 0.00000 0.00000 0.00302 0.00336 1.99361 A34 1.43427 0.00038 0.00000 -0.01695 -0.01705 1.41722 A35 2.08110 -0.00028 0.00000 0.00228 0.00227 2.08337 A36 2.10623 0.00188 0.00000 -0.00112 -0.00114 2.10510 A37 1.99580 0.00007 0.00000 0.00330 0.00329 1.99909 D1 -0.09237 0.00829 0.00000 0.09384 0.09372 0.00135 D2 -3.04337 -0.00275 0.00000 -0.06150 -0.06177 -3.10514 D3 -3.11818 -0.00182 0.00000 -0.00732 -0.00703 -3.12521 D4 0.21400 -0.01287 0.00000 -0.16267 -0.16251 0.05148 D5 1.97366 0.00974 0.00000 0.10335 0.10356 2.07723 D6 -0.97734 -0.00131 0.00000 -0.05199 -0.05192 -1.02927 D7 0.15232 -0.00660 0.00000 -0.06524 -0.06547 0.08685 D8 3.01112 0.00421 0.00000 0.05205 0.05241 3.06352 D9 1.53844 0.00248 0.00000 0.02469 0.02434 1.56278 D10 -3.10536 0.00356 0.00000 0.03637 0.03555 -3.06980 D11 -0.24656 0.01436 0.00000 0.15366 0.15343 -0.09312 D12 -1.71923 0.01264 0.00000 0.12629 0.12536 -1.59387 D13 -1.89905 -0.00597 0.00000 -0.07512 -0.07582 -1.97487 D14 0.95975 0.00484 0.00000 0.04217 0.04206 1.00181 D15 -0.51292 0.00311 0.00000 0.01480 0.01399 -0.49894 D16 -3.06232 0.00097 0.00000 0.00339 0.00348 -3.05884 D17 -1.07154 -0.00056 0.00000 -0.00385 -0.00351 -1.07505 D18 1.26025 0.00165 0.00000 0.00842 0.00848 1.26873 D19 1.18809 0.00207 0.00000 0.02146 0.02286 1.21095 D20 -3.10431 0.00054 0.00000 0.01423 0.01587 -3.08845 D21 -0.77252 0.00276 0.00000 0.02650 0.02785 -0.74467 D22 -1.04012 -0.00268 0.00000 -0.01826 -0.01890 -1.05903 D23 0.95066 -0.00421 0.00000 -0.02549 -0.02590 0.92477 D24 -3.00073 -0.00200 0.00000 -0.01322 -0.01391 -3.01464 D25 0.80718 0.00579 0.00000 0.09213 0.09297 0.90014 D26 -2.15243 -0.00488 0.00000 -0.05572 -0.05542 -2.20784 D27 -1.29777 0.00078 0.00000 -0.00785 -0.00780 -1.30558 D28 0.32173 0.00068 0.00000 -0.02670 -0.02602 0.29571 D29 1.80062 0.01206 0.00000 0.09684 0.09739 1.89801 D30 -1.07580 0.00150 0.00000 -0.01373 -0.01340 -1.08920 D31 0.40779 -0.00165 0.00000 -0.00951 -0.00951 0.39828 D32 -0.85667 -0.01028 0.00000 -0.08614 -0.08693 -0.94360 D33 2.02238 0.00033 0.00000 0.02257 0.02220 2.04458 D34 0.58366 -0.00035 0.00000 -0.01381 -0.01367 0.56999 D35 1.07872 0.00028 0.00000 0.00874 0.00709 1.08581 D36 -3.10339 0.00113 0.00000 0.01292 0.01178 -3.09161 D37 -1.10284 0.00072 0.00000 0.01908 0.01760 -1.08524 D38 -3.05283 0.00040 0.00000 -0.00385 -0.00337 -3.05620 D39 -0.95175 0.00125 0.00000 0.00033 0.00132 -0.95043 D40 1.04879 0.00084 0.00000 0.00649 0.00714 1.05594 D41 -1.04600 -0.00082 0.00000 0.00224 0.00197 -1.04403 D42 1.05508 0.00003 0.00000 0.00642 0.00666 1.06174 D43 3.05562 -0.00038 0.00000 0.01258 0.01249 3.06811 D44 -0.93879 0.00200 0.00000 0.02308 0.02337 -0.91542 D45 1.29767 -0.00008 0.00000 0.00738 0.00691 1.30458 D46 -0.20340 -0.00071 0.00000 0.02351 0.02296 -0.18044 D47 -0.61445 0.00255 0.00000 0.01418 0.01401 -0.60044 D48 0.53983 -0.00163 0.00000 -0.01539 -0.01531 0.52451 D49 -1.93910 0.00494 0.00000 0.01322 0.01349 -1.92562 D50 -0.78483 0.00077 0.00000 -0.01635 -0.01584 -0.80067 D51 0.79337 0.00552 0.00000 -0.00141 -0.00145 0.79192 D52 1.94765 0.00135 0.00000 -0.03098 -0.03078 1.91687 D53 -0.52804 0.00411 0.00000 0.01733 0.01811 -0.50993 D54 -2.03241 0.00133 0.00000 -0.02209 -0.02185 -2.05425 D55 1.58956 -0.00214 0.00000 -0.05439 -0.05407 1.53548 D56 1.15360 0.00044 0.00000 0.03391 0.03418 1.18777 D57 -0.35077 -0.00235 0.00000 -0.00551 -0.00578 -0.35655 D58 -3.01199 -0.00582 0.00000 -0.03782 -0.03800 -3.05000 D59 -1.53706 0.00151 0.00000 0.04861 0.04894 -1.48812 D60 -3.04143 -0.00128 0.00000 0.00919 0.00899 -3.03244 D61 0.58053 -0.00475 0.00000 -0.02311 -0.02324 0.55729 D62 2.09486 0.00076 0.00000 0.03573 0.03561 2.13047 D63 -1.53852 0.00460 0.00000 0.04691 0.04679 -1.49173 D64 0.36869 0.00255 0.00000 0.02664 0.02673 0.39542 D65 3.01850 0.00639 0.00000 0.03782 0.03791 3.05641 D66 3.06840 0.00137 0.00000 0.01152 0.01155 3.07995 D67 -0.56498 0.00521 0.00000 0.02270 0.02273 -0.54225 D68 0.40791 -0.00146 0.00000 -0.00921 -0.00941 0.39849 D69 1.97587 0.00218 0.00000 0.02550 0.02573 2.00160 D70 -1.61878 0.00555 0.00000 0.05638 0.05628 -1.56251 Item Value Threshold Converged? Maximum Force 0.034690 0.000450 NO RMS Force 0.005258 0.000300 NO Maximum Displacement 0.145991 0.001800 NO RMS Displacement 0.028466 0.001200 NO Predicted change in Energy=-2.292399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668914 -1.266764 -0.513595 2 1 0 -0.777315 -1.474054 -1.562983 3 6 0 -1.130470 -0.071008 -0.035776 4 1 0 -1.591915 0.650089 -0.679884 5 1 0 -1.016112 0.197183 0.997077 6 6 0 -0.091296 -2.217990 0.285005 7 1 0 0.324205 -3.122022 -0.107283 8 1 0 0.107949 -2.040930 1.325469 9 6 0 1.490130 -0.126939 0.445212 10 1 0 1.347323 -0.128674 1.511200 11 6 0 1.838165 -1.322447 -0.131987 12 1 0 2.269305 -2.107957 0.453873 13 1 0 2.077466 -1.370734 -1.178863 14 6 0 0.821742 0.872712 -0.220317 15 1 0 0.532419 1.759221 0.313556 16 1 0 0.957883 1.012590 -1.277258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075144 0.000000 3 C 1.367911 2.103716 0.000000 4 H 2.133989 2.440372 1.071348 0.000000 5 H 2.132093 3.066589 1.073214 1.829992 0.000000 6 C 1.369757 2.106922 2.406723 3.377682 2.682422 7 H 2.143212 2.459311 3.380811 4.269450 3.746089 8 H 2.141262 3.073792 2.695786 3.761988 2.525966 9 C 2.622972 3.314947 2.664962 3.371737 2.586670 10 H 3.075753 3.971742 2.921630 3.747858 2.440560 11 C 2.536566 2.985208 3.223065 3.994563 3.425049 12 H 3.205734 3.708293 3.993419 4.878651 4.050026 13 H 2.827719 2.882360 3.645106 4.218657 4.094302 14 C 2.624010 3.141186 2.176188 2.467084 2.305667 15 H 3.359162 3.961170 2.497392 2.594203 2.303283 16 H 2.902603 3.045644 2.660204 2.643810 3.119960 6 7 8 9 10 6 C 0.000000 7 H 1.069488 0.000000 8 H 1.074064 1.807845 0.000000 9 C 2.626607 3.261157 2.519650 0.000000 10 H 2.817520 3.553363 2.286322 1.075512 0.000000 11 C 2.167648 2.351840 2.373614 1.372416 2.089518 12 H 2.369190 2.264207 2.331445 2.128760 2.426016 13 H 2.750324 2.699855 3.255739 2.128288 3.051600 14 C 3.262120 4.027185 3.374650 1.374400 2.068130 15 H 4.025921 4.903773 3.955413 2.119468 2.379615 16 H 3.738728 4.343432 4.101288 2.132773 3.038033 11 12 13 14 15 11 C 0.000000 12 H 1.070579 0.000000 13 H 1.074963 1.801701 0.000000 14 C 2.420670 3.381473 2.743849 0.000000 15 H 3.376412 4.241643 3.796196 1.074535 0.000000 16 H 2.745713 3.801902 2.635030 1.074814 1.808084 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 0.637807 -1.066177 -0.385267 2 1 0 0.818984 -1.282854 -1.422649 3 6 0 -0.508708 -1.543437 0.188236 4 1 0 -1.216969 -2.121398 -0.370435 5 1 0 -0.751537 -1.326627 1.210888 6 6 0 1.572592 -0.340536 0.304556 7 1 0 2.433955 0.082633 -0.167448 8 1 0 1.415179 -0.032949 1.321525 9 6 0 -0.613938 1.113633 0.364096 10 1 0 -0.569271 1.096446 1.438543 11 6 0 0.536847 1.466774 -0.295078 12 1 0 1.309559 2.011975 0.206731 13 1 0 0.536179 1.584990 -1.363521 14 6 0 -1.586756 0.310477 -0.181375 15 1 0 -2.434691 0.029982 0.416081 16 1 0 -1.768456 0.313393 -1.240716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5089792 4.1293637 2.5341158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0521681042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993347 0.013399 0.005659 -0.114241 Ang= 13.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574865260 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0008 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 -0.067913254 -0.033895257 0.001886148 2 1 0.001056511 -0.000238338 0.000193996 3 6 0.041499934 0.023365427 -0.011154691 4 1 -0.008709981 -0.003160362 0.001605212 5 1 -0.019303394 -0.008215547 0.001855501 6 6 0.044816245 0.018987194 -0.020761727 7 1 -0.014777823 -0.009315530 -0.001153418 8 1 -0.017144725 -0.006453435 0.001801230 9 6 0.017956560 0.010829985 0.008038720 10 1 0.009602637 0.001759025 0.003264263 11 6 0.011681237 0.003891359 0.013364566 12 1 0.008668160 0.003319009 0.002434213 13 1 -0.009626371 -0.002783711 -0.002052143 14 6 0.004576544 0.004590765 0.002283433 15 1 0.001839274 0.000679418 -0.000573531 16 1 -0.004221554 -0.003360003 -0.001031771 ------------------------------------------------------------------- Cartesian Forces: Max 0.067913254 RMS 0.016679988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021043029 RMS 0.003663203 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08016 0.00395 0.00624 0.00935 0.01219 Eigenvalues --- 0.01318 0.01443 0.01681 0.01938 0.02063 Eigenvalues --- 0.02134 0.02340 0.02617 0.02669 0.03573 Eigenvalues --- 0.03749 0.04464 0.05388 0.05753 0.06379 Eigenvalues --- 0.06881 0.08015 0.09427 0.10262 0.11510 Eigenvalues --- 0.13804 0.15719 0.19413 0.30144 0.31262 Eigenvalues --- 0.33497 0.34875 0.37644 0.38410 0.39200 Eigenvalues --- 0.39286 0.39591 0.39829 0.39960 0.40077 Eigenvalues --- 0.46454 0.54376 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D20 1 -0.34615 -0.22800 -0.22506 -0.18537 -0.17207 D10 D62 D51 D1 D29 1 -0.17160 -0.17096 0.17050 -0.16642 0.16450 RFO step: Lambda0=2.992483029D-05 Lambda=-2.98283432D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02629331 RMS(Int)= 0.00116494 Iteration 2 RMS(Cart)= 0.00091022 RMS(Int)= 0.00091252 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00091252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03173 -0.00025 0.00000 -0.00113 -0.00113 2.03059 R2 2.58498 0.00206 0.00000 0.01039 0.01058 2.59556 R3 2.58847 -0.00077 0.00000 -0.00112 -0.00068 2.58778 R4 4.95670 0.02104 0.00000 0.16740 0.16678 5.12348 R5 2.02455 0.00066 0.00000 0.00006 0.00006 2.02461 R6 2.02808 0.00092 0.00000 -0.00326 -0.00316 2.02492 R7 4.61199 0.00896 0.00000 0.09634 0.09635 4.70834 R8 2.02104 0.00016 0.00000 0.00028 0.00056 2.02160 R9 2.02969 -0.00001 0.00000 -0.00283 -0.00282 2.02687 R10 4.09626 0.00277 0.00000 -0.01867 -0.01811 4.07816 R11 4.27873 0.00851 0.00000 0.12609 0.12560 4.40433 R12 4.32052 0.00540 0.00000 0.09266 0.09318 4.41371 R13 2.03242 0.00076 0.00000 0.00203 0.00212 2.03454 R14 2.59349 0.00074 0.00000 0.00043 -0.00018 2.59331 R15 2.59724 -0.00001 0.00000 0.00965 0.00965 2.60689 R16 2.02310 -0.00028 0.00000 0.00106 0.00090 2.02400 R17 2.03139 -0.00002 0.00000 -0.00082 -0.00082 2.03056 R18 2.03058 -0.00022 0.00000 -0.00010 -0.00010 2.03047 R19 2.03110 0.00004 0.00000 -0.00055 -0.00055 2.03055 A1 2.06628 0.00044 0.00000 0.00835 0.00824 2.07452 A2 2.06881 -0.00011 0.00000 0.00374 0.00407 2.07288 A3 2.12182 0.00196 0.00000 0.02857 0.02845 2.15027 A4 2.14800 -0.00023 0.00000 -0.01088 -0.01495 2.13305 A5 1.33891 -0.00297 0.00000 -0.05219 -0.05209 1.28682 A6 1.30938 -0.00466 0.00000 -0.04831 -0.04806 1.26132 A7 2.12197 0.00111 0.00000 0.00062 -0.00296 2.11901 A8 2.11608 -0.00114 0.00000 0.00069 -0.00325 2.11283 A9 2.04463 0.00032 0.00000 0.00341 -0.00011 2.04452 A10 1.84685 0.00163 0.00000 -0.00673 -0.00734 1.83951 A11 2.13766 0.00124 0.00000 0.00481 0.00121 2.13887 A12 2.12767 0.00058 0.00000 0.00263 0.00005 2.12772 A13 1.54709 0.00703 0.00000 0.06594 0.06657 1.61366 A14 2.00711 -0.00063 0.00000 0.01018 0.00914 2.01625 A15 1.50359 0.00219 0.00000 0.04497 0.04456 1.54816 A16 1.52390 -0.00198 0.00000 -0.00106 -0.00128 1.52263 A17 1.43464 -0.00140 0.00000 -0.03636 -0.03569 1.39895 A18 1.89350 0.00160 0.00000 0.00336 0.00284 1.89634 A19 1.82586 -0.00114 0.00000 0.02269 0.02237 1.84824 A20 1.24133 -0.00029 0.00000 -0.00566 -0.00579 1.23554 A21 1.30649 0.00097 0.00000 -0.02661 -0.02652 1.27997 A22 2.03657 -0.00115 0.00000 -0.00197 -0.00176 2.03481 A23 2.00044 -0.00012 0.00000 0.01189 0.01205 2.01249 A24 2.15706 0.00096 0.00000 -0.01469 -0.01517 2.14189 A25 1.12587 -0.00262 0.00000 -0.03733 -0.03740 1.08847 A26 1.49029 -0.00028 0.00000 -0.02604 -0.02673 1.46355 A27 1.56361 -0.00103 0.00000 -0.03436 -0.03444 1.52917 A28 1.62407 0.00166 0.00000 0.01842 0.01837 1.64244 A29 1.52084 0.00142 0.00000 0.03219 0.03251 1.55335 A30 1.94651 -0.00525 0.00000 -0.07059 -0.07091 1.87560 A31 2.10728 0.00068 0.00000 0.00434 0.00382 2.11110 A32 2.10037 0.00018 0.00000 0.00024 -0.00026 2.10011 A33 1.99361 0.00010 0.00000 0.00442 0.00507 1.99868 A34 1.41722 -0.00047 0.00000 -0.02384 -0.02403 1.39319 A35 2.08337 0.00017 0.00000 0.00194 0.00194 2.08531 A36 2.10510 0.00041 0.00000 -0.00639 -0.00639 2.09870 A37 1.99909 0.00023 0.00000 0.00222 0.00221 2.00130 D1 0.00135 0.00658 0.00000 0.08989 0.08974 0.09109 D2 -3.10514 -0.00348 0.00000 -0.07421 -0.07417 3.10387 D3 -3.12521 -0.00132 0.00000 -0.00604 -0.00572 -3.13093 D4 0.05148 -0.01138 0.00000 -0.17015 -0.16963 -0.11815 D5 2.07723 0.00737 0.00000 0.09721 0.09729 2.17451 D6 -1.02927 -0.00269 0.00000 -0.06690 -0.06662 -1.09589 D7 0.08685 -0.00538 0.00000 -0.07370 -0.07377 0.01308 D8 3.06352 0.00366 0.00000 0.06147 0.06157 3.12509 D9 1.56278 0.00163 0.00000 0.02164 0.02159 1.58437 D10 -3.06980 0.00253 0.00000 0.02240 0.02164 -3.04817 D11 -0.09312 0.01157 0.00000 0.15758 0.15697 0.06385 D12 -1.59387 0.00954 0.00000 0.11774 0.11699 -1.47688 D13 -1.97487 -0.00541 0.00000 -0.08331 -0.08383 -2.05871 D14 1.00181 0.00363 0.00000 0.05187 0.05150 1.05331 D15 -0.49894 0.00161 0.00000 0.01204 0.01152 -0.48742 D16 -3.05884 0.00067 0.00000 0.00054 0.00055 -3.05829 D17 -1.07505 -0.00030 0.00000 -0.00820 -0.00796 -1.08301 D18 1.26873 0.00041 0.00000 -0.00315 -0.00303 1.26570 D19 1.21095 0.00178 0.00000 0.01953 0.02078 1.23172 D20 -3.08845 0.00081 0.00000 0.01079 0.01226 -3.07618 D21 -0.74467 0.00152 0.00000 0.01584 0.01719 -0.72748 D22 -1.05903 -0.00207 0.00000 -0.02218 -0.02286 -1.08188 D23 0.92477 -0.00304 0.00000 -0.03092 -0.03137 0.89340 D24 -3.01464 -0.00233 0.00000 -0.02587 -0.02644 -3.04108 D25 0.90014 0.00597 0.00000 0.10902 0.10973 1.00987 D26 -2.20784 -0.00368 0.00000 -0.04804 -0.04739 -2.25523 D27 -1.30558 -0.00028 0.00000 -0.02310 -0.02309 -1.32866 D28 0.29571 -0.00105 0.00000 -0.04526 -0.04445 0.25126 D29 1.89801 0.00862 0.00000 0.09765 0.09825 1.99626 D30 -1.08920 0.00006 0.00000 -0.02827 -0.02830 -1.11751 D31 0.39828 -0.00103 0.00000 -0.00924 -0.00921 0.38906 D32 -0.94360 -0.00746 0.00000 -0.09486 -0.09549 -1.03909 D33 2.04458 0.00111 0.00000 0.03046 0.03029 2.07487 D34 0.56999 -0.00044 0.00000 -0.01788 -0.01777 0.55223 D35 1.08581 -0.00028 0.00000 -0.00081 -0.00232 1.08349 D36 -3.09161 0.00040 0.00000 0.00409 0.00318 -3.08842 D37 -1.08524 0.00042 0.00000 0.01307 0.01163 -1.07361 D38 -3.05620 0.00014 0.00000 -0.00545 -0.00503 -3.06123 D39 -0.95043 0.00082 0.00000 -0.00055 0.00047 -0.94996 D40 1.05594 0.00083 0.00000 0.00843 0.00892 1.06486 D41 -1.04403 -0.00049 0.00000 0.00113 0.00093 -1.04309 D42 1.06174 0.00019 0.00000 0.00602 0.00644 1.06818 D43 3.06811 0.00021 0.00000 0.01500 0.01489 3.08300 D44 -0.91542 0.00184 0.00000 0.02644 0.02663 -0.88879 D45 1.30458 0.00052 0.00000 0.01986 0.01950 1.32408 D46 -0.18044 0.00042 0.00000 0.03356 0.03301 -0.14743 D47 -0.60044 0.00144 0.00000 0.01878 0.01858 -0.58186 D48 0.52451 -0.00111 0.00000 -0.01653 -0.01633 0.50819 D49 -1.92562 0.00245 0.00000 0.01518 0.01534 -1.91027 D50 -0.80067 -0.00010 0.00000 -0.02014 -0.01956 -0.82023 D51 0.79192 0.00203 0.00000 0.00078 0.00062 0.79255 D52 1.91687 -0.00052 0.00000 -0.03454 -0.03428 1.88260 D53 -0.50993 0.00247 0.00000 0.01741 0.01819 -0.49175 D54 -2.05425 -0.00019 0.00000 -0.03115 -0.03094 -2.08519 D55 1.53548 -0.00269 0.00000 -0.05555 -0.05518 1.48030 D56 1.18777 0.00135 0.00000 0.04152 0.04182 1.22959 D57 -0.35655 -0.00132 0.00000 -0.00704 -0.00730 -0.36385 D58 -3.05000 -0.00381 0.00000 -0.03144 -0.03155 -3.08155 D59 -1.48812 0.00217 0.00000 0.04991 0.05018 -1.43795 D60 -3.03244 -0.00050 0.00000 0.00135 0.00105 -3.03139 D61 0.55729 -0.00300 0.00000 -0.02304 -0.02319 0.53410 D62 2.13047 0.00102 0.00000 0.03530 0.03502 2.16549 D63 -1.49173 0.00296 0.00000 0.03068 0.03040 -1.46133 D64 0.39542 0.00186 0.00000 0.02347 0.02365 0.41907 D65 3.05641 0.00380 0.00000 0.01885 0.01903 3.07543 D66 3.07995 0.00080 0.00000 0.01209 0.01219 3.09214 D67 -0.54225 0.00275 0.00000 0.00747 0.00757 -0.53468 D68 0.39849 -0.00096 0.00000 -0.00935 -0.00954 0.38895 D69 2.00160 0.00180 0.00000 0.03105 0.03123 2.03283 D70 -1.56251 0.00416 0.00000 0.05302 0.05289 -1.50962 Item Value Threshold Converged? Maximum Force 0.021043 0.000450 NO RMS Force 0.003663 0.000300 NO Maximum Displacement 0.125339 0.001800 NO RMS Displacement 0.026391 0.001200 NO Predicted change in Energy=-1.712499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711108 -1.283763 -0.532734 2 1 0 -0.843642 -1.498355 -1.577258 3 6 0 -1.103368 -0.058094 -0.052735 4 1 0 -1.610150 0.649921 -0.677028 5 1 0 -1.019202 0.180540 0.988499 6 6 0 -0.073441 -2.205762 0.253741 7 1 0 0.308560 -3.126862 -0.133667 8 1 0 0.099097 -2.037020 1.298809 9 6 0 1.518357 -0.112079 0.470962 10 1 0 1.393303 -0.107799 1.540298 11 6 0 1.857981 -1.311511 -0.102876 12 1 0 2.305845 -2.092588 0.477210 13 1 0 2.051770 -1.372617 -1.158015 14 6 0 0.826728 0.869893 -0.207576 15 1 0 0.547773 1.771338 0.306320 16 1 0 0.942062 0.977036 -1.270503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074544 0.000000 3 C 1.373510 2.113286 0.000000 4 H 2.137341 2.452149 1.071379 0.000000 5 H 2.133835 3.071256 1.071540 1.828529 0.000000 6 C 1.369396 2.108599 2.401490 3.373830 2.669976 7 H 2.143827 2.462430 3.378969 4.270922 3.736458 8 H 2.139714 3.074195 2.681183 3.747680 2.502890 9 C 2.711229 3.419942 2.674064 3.418491 2.606277 10 H 3.179449 4.081264 2.962025 3.809383 2.491546 11 C 2.604951 3.083420 3.216078 4.025518 3.419868 12 H 3.282711 3.806996 4.005339 4.918194 4.060106 13 H 2.834143 2.928307 3.592285 4.210898 4.055945 14 C 2.666252 3.205427 2.147186 2.491414 2.305051 15 H 3.409169 4.021789 2.490384 2.623201 2.334827 16 H 2.896289 3.067637 2.595812 2.640644 3.095813 6 7 8 9 10 6 C 0.000000 7 H 1.069783 0.000000 8 H 1.072571 1.812075 0.000000 9 C 2.639036 3.304255 2.530816 0.000000 10 H 2.864963 3.618504 2.335633 1.076632 0.000000 11 C 2.158067 2.386871 2.363209 1.372323 2.089227 12 H 2.392435 2.330673 2.355387 2.131335 2.429460 13 H 2.683972 2.676835 3.207857 2.127687 3.051924 14 C 3.237711 4.030883 3.353921 1.379505 2.081334 15 H 4.025667 4.923736 3.961052 2.125182 2.401827 16 H 3.672161 4.305311 4.049258 2.133305 3.046488 11 12 13 14 15 11 C 0.000000 12 H 1.071057 0.000000 13 H 1.074527 1.804681 0.000000 14 C 2.415154 3.381274 2.726337 0.000000 15 H 3.374617 4.248522 3.780309 1.074480 0.000000 16 H 2.727583 3.786423 2.600956 1.074521 1.809075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265858 -0.329015 -0.358832 2 1 0 1.600468 -0.373917 -1.378962 3 6 0 0.699789 -1.447217 0.203056 4 1 0 0.661623 -2.378881 -0.324578 5 1 0 0.385400 -1.452328 1.227426 6 6 0 1.334471 0.866632 0.305221 7 1 0 1.697546 1.761067 -0.155860 8 1 0 1.000578 0.972053 1.319032 9 6 0 -1.257011 0.369625 0.346715 10 1 0 -1.262989 0.405755 1.422724 11 6 0 -0.660886 1.423112 -0.299868 12 1 0 -0.526499 2.365761 0.190556 13 1 0 -0.669447 1.476065 -1.373055 14 6 0 -1.335096 -0.893934 -0.201333 15 1 0 -1.772939 -1.691852 0.369743 16 1 0 -1.396489 -1.018948 -1.266790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5327854 4.0588213 2.5069859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3885128900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.924589 0.007334 0.009377 -0.380779 Ang= 44.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724604. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591936360 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0011 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 -0.045761799 -0.023836432 0.004721433 2 1 0.000340562 -0.000009585 -0.000028302 3 6 0.035095415 0.019319534 -0.009351213 4 1 -0.006392099 -0.001955917 0.001564046 5 1 -0.016871932 -0.006671350 0.001974630 6 6 0.036080890 0.014877083 -0.017714148 7 1 -0.012359090 -0.007695186 -0.000400862 8 1 -0.014827289 -0.006217367 0.001698157 9 6 0.010143248 0.005466352 0.005435595 10 1 0.009772651 0.003170299 0.002176871 11 6 0.006296750 0.002306077 0.009387521 12 1 0.007304264 0.002726662 0.001971351 13 1 -0.006629144 -0.001809461 -0.001035988 14 6 -0.001947038 0.001420261 0.000536850 15 1 0.001565440 0.000745210 -0.000531948 16 1 -0.001810831 -0.001836179 -0.000403993 ------------------------------------------------------------------- Cartesian Forces: Max 0.045761799 RMS 0.012585233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010973896 RMS 0.002559702 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07990 0.00398 0.00598 0.00930 0.01204 Eigenvalues --- 0.01324 0.01456 0.01673 0.01895 0.02053 Eigenvalues --- 0.02131 0.02349 0.02580 0.02695 0.03509 Eigenvalues --- 0.03720 0.04382 0.05341 0.05583 0.06331 Eigenvalues --- 0.06741 0.07842 0.09129 0.10048 0.10778 Eigenvalues --- 0.13798 0.15714 0.19394 0.30009 0.31212 Eigenvalues --- 0.33423 0.34692 0.37469 0.38248 0.39161 Eigenvalues --- 0.39243 0.39589 0.39824 0.39953 0.40071 Eigenvalues --- 0.46258 0.54345 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D62 1 -0.34355 -0.22962 -0.22548 -0.18422 -0.17569 D10 D20 D51 D1 D29 1 -0.17510 -0.17098 0.16964 -0.16957 0.15863 RFO step: Lambda0=9.571747740D-05 Lambda=-2.09155649D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.02434712 RMS(Int)= 0.00113748 Iteration 2 RMS(Cart)= 0.00087837 RMS(Int)= 0.00085186 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00085186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00001 0.00000 -0.00060 -0.00060 2.02999 R2 2.59556 0.00333 0.00000 0.00952 0.00947 2.60503 R3 2.58778 -0.00006 0.00000 0.00471 0.00502 2.59280 R4 5.12348 0.01097 0.00000 0.12968 0.12919 5.25267 R5 2.02461 0.00082 0.00000 0.00137 0.00137 2.02599 R6 2.02492 0.00069 0.00000 -0.00080 -0.00084 2.02407 R7 4.70834 0.00574 0.00000 0.10795 0.10814 4.81648 R8 2.02160 0.00029 0.00000 0.00069 0.00106 2.02265 R9 2.02687 0.00033 0.00000 -0.00202 -0.00209 2.02478 R10 4.07816 0.00067 0.00000 -0.04818 -0.04774 4.03042 R11 4.40433 0.00683 0.00000 0.12883 0.12827 4.53261 R12 4.41371 0.00508 0.00000 0.11728 0.11775 4.53146 R13 2.03454 0.00032 0.00000 0.00117 0.00139 2.03593 R14 2.59331 0.00034 0.00000 0.00644 0.00596 2.59928 R15 2.60689 0.00153 0.00000 0.00581 0.00581 2.61269 R16 2.02400 0.00022 0.00000 0.00104 0.00096 2.02496 R17 2.03056 -0.00008 0.00000 -0.00078 -0.00078 2.02978 R18 2.03047 -0.00004 0.00000 0.00007 0.00007 2.03055 R19 2.03055 0.00002 0.00000 -0.00025 -0.00025 2.03030 A1 2.07452 0.00025 0.00000 0.00718 0.00728 2.08180 A2 2.07288 -0.00013 0.00000 0.00187 0.00215 2.07503 A3 2.15027 0.00126 0.00000 0.02035 0.02033 2.17060 A4 2.13305 -0.00052 0.00000 -0.01472 -0.01805 2.11501 A5 1.28682 -0.00280 0.00000 -0.04264 -0.04306 1.24376 A6 1.26132 -0.00263 0.00000 -0.04012 -0.04001 1.22131 A7 2.11901 0.00044 0.00000 -0.00222 -0.00475 2.11426 A8 2.11283 -0.00095 0.00000 -0.00956 -0.01348 2.09935 A9 2.04452 -0.00039 0.00000 -0.00368 -0.00611 2.03841 A10 1.83951 -0.00038 0.00000 -0.01954 -0.02080 1.81870 A11 2.13887 0.00053 0.00000 0.00388 -0.00029 2.13858 A12 2.12772 -0.00015 0.00000 -0.00820 -0.01134 2.11638 A13 1.61366 0.00406 0.00000 0.06015 0.06070 1.67436 A14 2.01625 -0.00022 0.00000 0.00784 0.00617 2.02242 A15 1.54816 0.00212 0.00000 0.05131 0.05092 1.59907 A16 1.52263 -0.00063 0.00000 0.01159 0.01172 1.53435 A17 1.39895 -0.00148 0.00000 -0.04308 -0.04240 1.35655 A18 1.89634 0.00036 0.00000 -0.01138 -0.01227 1.88407 A19 1.84824 0.00040 0.00000 0.02936 0.02902 1.87726 A20 1.23554 -0.00014 0.00000 -0.00910 -0.00914 1.22640 A21 1.27997 -0.00090 0.00000 -0.02539 -0.02536 1.25461 A22 2.03481 -0.00029 0.00000 -0.00282 -0.00257 2.03223 A23 2.01249 0.00036 0.00000 0.01741 0.01752 2.03001 A24 2.14189 -0.00039 0.00000 -0.01724 -0.01764 2.12425 A25 1.08847 -0.00134 0.00000 -0.04206 -0.04208 1.04639 A26 1.46355 -0.00074 0.00000 -0.02476 -0.02552 1.43803 A27 1.52917 -0.00142 0.00000 -0.03826 -0.03822 1.49095 A28 1.64244 0.00099 0.00000 0.02344 0.02328 1.66572 A29 1.55335 0.00145 0.00000 0.04102 0.04150 1.59485 A30 1.87560 -0.00385 0.00000 -0.06606 -0.06641 1.80920 A31 2.11110 0.00042 0.00000 0.00038 -0.00065 2.11045 A32 2.10011 0.00004 0.00000 -0.00308 -0.00307 2.09704 A33 1.99868 0.00013 0.00000 0.00343 0.00433 2.00301 A34 1.39319 -0.00081 0.00000 -0.03335 -0.03362 1.35957 A35 2.08531 0.00025 0.00000 0.00194 0.00192 2.08722 A36 2.09870 -0.00031 0.00000 -0.00803 -0.00805 2.09065 A37 2.00130 0.00021 0.00000 0.00097 0.00095 2.00224 D1 0.09109 0.00502 0.00000 0.06967 0.06958 0.16067 D2 3.10387 -0.00352 0.00000 -0.07604 -0.07571 3.02816 D3 -3.13093 -0.00086 0.00000 -0.01332 -0.01312 3.13914 D4 -0.11815 -0.00940 0.00000 -0.15904 -0.15841 -0.27656 D5 2.17451 0.00514 0.00000 0.07277 0.07270 2.24721 D6 -1.09589 -0.00340 0.00000 -0.07294 -0.07260 -1.16848 D7 0.01308 -0.00406 0.00000 -0.08474 -0.08462 -0.07154 D8 3.12509 0.00284 0.00000 0.06559 0.06537 -3.09272 D9 1.58437 0.00107 0.00000 0.01473 0.01506 1.59943 D10 -3.04817 0.00180 0.00000 -0.00206 -0.00246 -3.05063 D11 0.06385 0.00870 0.00000 0.14827 0.14753 0.21138 D12 -1.47688 0.00693 0.00000 0.09742 0.09722 -1.37966 D13 -2.05871 -0.00432 0.00000 -0.08979 -0.09010 -2.14881 D14 1.05331 0.00259 0.00000 0.06054 0.05989 1.11319 D15 -0.48742 0.00082 0.00000 0.00969 0.00958 -0.47784 D16 -3.05829 0.00016 0.00000 -0.00554 -0.00563 -3.06392 D17 -1.08301 -0.00028 0.00000 -0.01757 -0.01748 -1.10049 D18 1.26570 0.00003 0.00000 -0.01322 -0.01312 1.25258 D19 1.23172 0.00154 0.00000 0.01140 0.01213 1.24386 D20 -3.07618 0.00110 0.00000 -0.00063 0.00028 -3.07590 D21 -0.72748 0.00141 0.00000 0.00373 0.00465 -0.72283 D22 -1.08188 -0.00159 0.00000 -0.02773 -0.02821 -1.11010 D23 0.89340 -0.00203 0.00000 -0.03976 -0.04006 0.85334 D24 -3.04108 -0.00172 0.00000 -0.03540 -0.03570 -3.07678 D25 1.00987 0.00558 0.00000 0.11279 0.11286 1.12274 D26 -2.25523 -0.00254 0.00000 -0.02680 -0.02618 -2.28141 D27 -1.32866 -0.00093 0.00000 -0.03539 -0.03526 -1.36392 D28 0.25126 -0.00200 0.00000 -0.06107 -0.06009 0.19116 D29 1.99626 0.00552 0.00000 0.09647 0.09712 2.09339 D30 -1.11751 -0.00098 0.00000 -0.04468 -0.04507 -1.16258 D31 0.38906 -0.00065 0.00000 -0.00762 -0.00764 0.38142 D32 -1.03909 -0.00497 0.00000 -0.09805 -0.09804 -1.13713 D33 2.07487 0.00149 0.00000 0.04233 0.04238 2.11725 D34 0.55223 -0.00058 0.00000 -0.01966 -0.01952 0.53270 D35 1.08349 -0.00057 0.00000 -0.01243 -0.01377 1.06972 D36 -3.08842 -0.00002 0.00000 -0.00852 -0.00903 -3.09746 D37 -1.07361 0.00011 0.00000 0.00044 -0.00074 -1.07435 D38 -3.06123 0.00004 0.00000 -0.00665 -0.00646 -3.06769 D39 -0.94996 0.00059 0.00000 -0.00274 -0.00172 -0.95168 D40 1.06486 0.00072 0.00000 0.00622 0.00657 1.07142 D41 -1.04309 -0.00029 0.00000 -0.00265 -0.00281 -1.04590 D42 1.06818 0.00026 0.00000 0.00126 0.00193 1.07011 D43 3.08300 0.00039 0.00000 0.01022 0.01022 3.09321 D44 -0.88879 0.00164 0.00000 0.02927 0.02943 -0.85937 D45 1.32408 0.00089 0.00000 0.03207 0.03194 1.35602 D46 -0.14743 0.00100 0.00000 0.04048 0.03999 -0.10744 D47 -0.58186 0.00052 0.00000 0.02427 0.02406 -0.55779 D48 0.50819 -0.00069 0.00000 -0.01445 -0.01426 0.49393 D49 -1.91027 0.00055 0.00000 0.02198 0.02214 -1.88813 D50 -0.82023 -0.00066 0.00000 -0.01674 -0.01618 -0.83641 D51 0.79255 -0.00024 0.00000 0.01165 0.01158 0.80413 D52 1.88260 -0.00145 0.00000 -0.02707 -0.02674 1.85585 D53 -0.49175 0.00139 0.00000 0.01579 0.01659 -0.47516 D54 -2.08519 -0.00093 0.00000 -0.04630 -0.04605 -2.13124 D55 1.48030 -0.00257 0.00000 -0.04910 -0.04873 1.43156 D56 1.22959 0.00187 0.00000 0.04627 0.04662 1.27621 D57 -0.36385 -0.00045 0.00000 -0.01583 -0.01602 -0.37988 D58 -3.08155 -0.00209 0.00000 -0.01863 -0.01871 -3.10025 D59 -1.43795 0.00253 0.00000 0.04765 0.04796 -1.38998 D60 -3.03139 0.00021 0.00000 -0.01445 -0.01468 -3.04607 D61 0.53410 -0.00143 0.00000 -0.01724 -0.01736 0.51674 D62 2.16549 0.00136 0.00000 0.02901 0.02869 2.19418 D63 -1.46133 0.00176 0.00000 0.01744 0.01712 -1.44421 D64 0.41907 0.00137 0.00000 0.01058 0.01077 0.42984 D65 3.07543 0.00176 0.00000 -0.00100 -0.00080 3.07463 D66 3.09214 0.00056 0.00000 0.00433 0.00446 3.09660 D67 -0.53468 0.00096 0.00000 -0.00724 -0.00711 -0.54179 D68 0.38895 -0.00067 0.00000 -0.00812 -0.00829 0.38066 D69 2.03283 0.00136 0.00000 0.04386 0.04388 2.07670 D70 -1.50962 0.00288 0.00000 0.04506 0.04480 -1.46482 Item Value Threshold Converged? Maximum Force 0.010974 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.094340 0.001800 NO RMS Displacement 0.024446 0.001200 NO Predicted change in Energy=-1.189718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742861 -1.293265 -0.548156 2 1 0 -0.893564 -1.508279 -1.589798 3 6 0 -1.078752 -0.048075 -0.061330 4 1 0 -1.618792 0.655482 -0.663637 5 1 0 -1.033651 0.150982 0.990137 6 6 0 -0.049265 -2.193274 0.220895 7 1 0 0.293436 -3.132726 -0.160703 8 1 0 0.084962 -2.038750 1.272631 9 6 0 1.539564 -0.095964 0.492585 10 1 0 1.438551 -0.081101 1.565105 11 6 0 1.867191 -1.305293 -0.074979 12 1 0 2.341091 -2.073935 0.501961 13 1 0 2.020237 -1.379738 -1.135526 14 6 0 0.829329 0.864743 -0.203208 15 1 0 0.555672 1.780970 0.286925 16 1 0 0.937419 0.940497 -1.269458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074226 0.000000 3 C 1.378522 2.121958 0.000000 4 H 2.139675 2.462842 1.072105 0.000000 5 H 2.129966 3.070641 1.071093 1.825344 0.000000 6 C 1.372053 2.112029 2.396116 3.370642 2.656367 7 H 2.146543 2.467815 3.377550 4.273181 3.724020 8 H 2.134549 3.071223 2.663920 3.729718 2.475080 9 C 2.779593 3.500152 2.676695 3.446264 2.632486 10 H 3.270133 4.174807 2.997198 3.854503 2.548771 11 C 2.652623 3.155574 3.203024 4.042677 3.416152 12 H 3.350067 3.893381 4.014565 4.948637 4.071542 13 H 2.826161 2.951800 3.539909 4.196109 4.023404 14 C 2.692168 3.243798 2.119938 2.499816 2.324698 15 H 3.440126 4.054816 2.477504 2.626516 2.382712 16 H 2.886748 3.074349 2.549862 2.642436 3.100681 6 7 8 9 10 6 C 0.000000 7 H 1.070341 0.000000 8 H 1.071468 1.815128 0.000000 9 C 2.645166 3.346871 2.549266 0.000000 10 H 2.912349 3.688105 2.397944 1.077369 0.000000 11 C 2.132805 2.413206 2.351670 1.375479 2.090993 12 H 2.409781 2.398552 2.384384 2.134221 2.432332 13 H 2.604718 2.646713 3.158924 2.128348 3.052576 14 C 3.209869 4.033453 3.341025 1.382577 2.095877 15 H 4.020563 4.941007 3.972838 2.129137 2.424980 16 H 3.607661 4.270269 4.008093 2.131109 3.054430 11 12 13 14 15 11 C 0.000000 12 H 1.071565 0.000000 13 H 1.074116 1.807269 0.000000 14 C 2.408870 3.379129 2.706506 0.000000 15 H 3.372844 4.253734 3.762764 1.074519 0.000000 16 H 2.708289 3.767628 2.563966 1.074389 1.809545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356808 -0.018698 -0.335768 2 1 0 1.732809 0.011000 -1.341602 3 6 0 1.006380 -1.231750 0.217429 4 1 0 1.236643 -2.154215 -0.277998 5 1 0 0.728841 -1.294487 1.250036 6 6 0 1.060032 1.162473 0.296125 7 1 0 1.248254 2.117033 -0.149988 8 1 0 0.725077 1.179770 1.313745 9 6 0 -1.340014 0.051050 0.333875 10 1 0 -1.407244 0.086907 1.408546 11 6 0 -0.987767 1.221414 -0.297087 12 1 0 -1.126467 2.169210 0.183223 13 1 0 -0.940136 1.263086 -1.369337 14 6 0 -1.066955 -1.184988 -0.222155 15 1 0 -1.319904 -2.077942 0.319360 16 1 0 -1.048772 -1.297364 -1.290497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619155 4.0180663 2.4921361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0497605410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992442 0.001235 0.009124 -0.122368 Ang= 14.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724632. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603685546 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0013 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 -0.028195671 -0.015698726 0.005183256 2 1 0.000005822 0.000357072 -0.000229121 3 6 0.026626281 0.013984636 -0.007410970 4 1 -0.004459303 -0.001232464 0.001349695 5 1 -0.013167843 -0.004248519 0.001379357 6 6 0.027020528 0.011074509 -0.013396040 7 1 -0.009772896 -0.005876029 -0.000051849 8 1 -0.012049812 -0.006187131 0.001687901 9 6 0.005337831 0.000787555 0.002486226 10 1 0.009122080 0.004454366 0.001017869 11 6 0.001618512 0.001542468 0.006458360 12 1 0.005836307 0.001982589 0.001443176 13 1 -0.003453776 -0.000886731 -0.000356418 14 6 -0.005082085 0.000050659 0.000981612 15 1 0.001404896 0.000783698 -0.000456719 16 1 -0.000790871 -0.000887953 -0.000086334 ------------------------------------------------------------------- Cartesian Forces: Max 0.028195671 RMS 0.008971148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962550 RMS 0.001814086 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07865 0.00394 0.00572 0.00925 0.01176 Eigenvalues --- 0.01320 0.01482 0.01657 0.01909 0.02038 Eigenvalues --- 0.02114 0.02372 0.02545 0.02700 0.03424 Eigenvalues --- 0.03682 0.04286 0.05275 0.05388 0.06284 Eigenvalues --- 0.06580 0.07625 0.08784 0.09852 0.10108 Eigenvalues --- 0.13791 0.15708 0.19345 0.29853 0.31153 Eigenvalues --- 0.33306 0.34447 0.37234 0.38095 0.39083 Eigenvalues --- 0.39221 0.39587 0.39818 0.39945 0.40066 Eigenvalues --- 0.46039 0.54305 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D62 D24 1 0.33845 0.23115 0.22359 0.18187 0.18101 D1 D10 D20 R11 D51 1 0.17565 0.17559 0.16903 0.16807 -0.16752 RFO step: Lambda0=4.191443483D-04 Lambda=-1.36163980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.02084090 RMS(Int)= 0.00095105 Iteration 2 RMS(Cart)= 0.00068705 RMS(Int)= 0.00068844 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00068844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00015 0.00000 0.00018 0.00018 2.03017 R2 2.60503 0.00311 0.00000 0.00399 0.00376 2.60879 R3 2.59280 0.00038 0.00000 0.01015 0.01026 2.60306 R4 5.25267 0.00456 0.00000 0.08681 0.08666 5.33932 R5 2.02599 0.00068 0.00000 0.00225 0.00225 2.02824 R6 2.02407 0.00070 0.00000 0.00166 0.00156 2.02563 R7 4.81648 0.00367 0.00000 0.12565 0.12591 4.94238 R8 2.02265 0.00034 0.00000 0.00098 0.00131 2.02396 R9 2.02478 0.00081 0.00000 -0.00053 -0.00064 2.02414 R10 4.03042 -0.00050 0.00000 -0.07968 -0.07964 3.95078 R11 4.53261 0.00520 0.00000 0.11307 0.11275 4.64536 R12 4.53146 0.00477 0.00000 0.14527 0.14550 4.67696 R13 2.03593 -0.00033 0.00000 -0.00086 -0.00064 2.03529 R14 2.59928 -0.00028 0.00000 0.01240 0.01219 2.61147 R15 2.61269 0.00204 0.00000 -0.00061 -0.00061 2.61208 R16 2.02496 0.00060 0.00000 0.00172 0.00172 2.02668 R17 2.02978 -0.00008 0.00000 -0.00031 -0.00031 2.02947 R18 2.03055 0.00010 0.00000 0.00025 0.00025 2.03080 R19 2.03030 -0.00006 0.00000 -0.00025 -0.00025 2.03005 A1 2.08180 -0.00023 0.00000 0.00223 0.00242 2.08422 A2 2.07503 0.00000 0.00000 -0.00027 -0.00007 2.07496 A3 2.17060 0.00067 0.00000 0.01035 0.01024 2.18084 A4 2.11501 -0.00035 0.00000 -0.01063 -0.01274 2.10227 A5 1.24376 -0.00221 0.00000 -0.02610 -0.02647 1.21730 A6 1.22131 -0.00128 0.00000 -0.02966 -0.02970 1.19161 A7 2.11426 0.00002 0.00000 -0.00362 -0.00453 2.10973 A8 2.09935 -0.00073 0.00000 -0.01144 -0.01405 2.08530 A9 2.03841 -0.00075 0.00000 -0.00809 -0.00898 2.02943 A10 1.81870 -0.00139 0.00000 -0.02572 -0.02669 1.79201 A11 2.13858 0.00004 0.00000 -0.00299 -0.00693 2.13165 A12 2.11638 -0.00043 0.00000 -0.01421 -0.01734 2.09904 A13 1.67436 0.00191 0.00000 0.04740 0.04786 1.72222 A14 2.02242 -0.00009 0.00000 0.00248 0.00009 2.02251 A15 1.59907 0.00193 0.00000 0.05382 0.05379 1.65287 A16 1.53435 0.00025 0.00000 0.02536 0.02564 1.55999 A17 1.35655 -0.00140 0.00000 -0.04709 -0.04669 1.30987 A18 1.88407 -0.00070 0.00000 -0.02849 -0.02942 1.85465 A19 1.87726 0.00126 0.00000 0.03797 0.03765 1.91491 A20 1.22640 -0.00006 0.00000 -0.01629 -0.01626 1.21014 A21 1.25461 -0.00146 0.00000 -0.01727 -0.01717 1.23744 A22 2.03223 0.00034 0.00000 0.00002 0.00031 2.03254 A23 2.03001 -0.00017 0.00000 0.01231 0.01238 2.04239 A24 2.12425 -0.00040 0.00000 -0.01191 -0.01226 2.11200 A25 1.04639 -0.00043 0.00000 -0.03906 -0.03909 1.00730 A26 1.43803 -0.00099 0.00000 -0.02831 -0.02879 1.40924 A27 1.49095 -0.00138 0.00000 -0.04177 -0.04165 1.44931 A28 1.66572 0.00065 0.00000 0.02985 0.02977 1.69549 A29 1.59485 0.00121 0.00000 0.04467 0.04523 1.64008 A30 1.80920 -0.00245 0.00000 -0.04781 -0.04813 1.76107 A31 2.11045 0.00025 0.00000 -0.00610 -0.00768 2.10277 A32 2.09704 -0.00009 0.00000 -0.00472 -0.00431 2.09273 A33 2.00301 0.00008 0.00000 -0.00022 0.00043 2.00344 A34 1.35957 -0.00085 0.00000 -0.03915 -0.03944 1.32013 A35 2.08722 0.00006 0.00000 0.00189 0.00189 2.08911 A36 2.09065 -0.00027 0.00000 -0.00452 -0.00453 2.08613 A37 2.00224 0.00006 0.00000 0.00016 0.00015 2.00240 D1 0.16067 0.00361 0.00000 0.04243 0.04243 0.20310 D2 3.02816 -0.00283 0.00000 -0.05854 -0.05823 2.96994 D3 3.13914 -0.00052 0.00000 -0.01944 -0.01939 3.11975 D4 -0.27656 -0.00696 0.00000 -0.12042 -0.12004 -0.39660 D5 2.24721 0.00339 0.00000 0.04236 0.04221 2.28942 D6 -1.16848 -0.00305 0.00000 -0.05862 -0.05845 -1.22693 D7 -0.07154 -0.00289 0.00000 -0.08877 -0.08836 -0.15990 D8 -3.09272 0.00208 0.00000 0.06313 0.06270 -3.03002 D9 1.59943 0.00067 0.00000 0.00609 0.00647 1.60590 D10 -3.05063 0.00125 0.00000 -0.02736 -0.02710 -3.07773 D11 0.21138 0.00622 0.00000 0.12454 0.12396 0.33533 D12 -1.37966 0.00481 0.00000 0.06749 0.06773 -1.31193 D13 -2.14881 -0.00311 0.00000 -0.08796 -0.08769 -2.23649 D14 1.11319 0.00186 0.00000 0.06394 0.06337 1.17657 D15 -0.47784 0.00045 0.00000 0.00690 0.00715 -0.47069 D16 -3.06392 -0.00040 0.00000 -0.01038 -0.01043 -3.07435 D17 -1.10049 -0.00038 0.00000 -0.02328 -0.02337 -1.12386 D18 1.25258 0.00036 0.00000 -0.01158 -0.01150 1.24108 D19 1.24386 0.00126 0.00000 0.00333 0.00349 1.24735 D20 -3.07590 0.00129 0.00000 -0.00957 -0.00945 -3.08534 D21 -0.72283 0.00202 0.00000 0.00213 0.00242 -0.72041 D22 -1.11010 -0.00124 0.00000 -0.02944 -0.02955 -1.13965 D23 0.85334 -0.00121 0.00000 -0.04234 -0.04249 0.81084 D24 -3.07678 -0.00047 0.00000 -0.03063 -0.03062 -3.10740 D25 1.12274 0.00430 0.00000 0.08767 0.08726 1.21000 D26 -2.28141 -0.00175 0.00000 -0.00834 -0.00815 -2.28956 D27 -1.36392 -0.00094 0.00000 -0.03090 -0.03080 -1.39472 D28 0.19116 -0.00192 0.00000 -0.05825 -0.05737 0.13379 D29 2.09339 0.00318 0.00000 0.08675 0.08697 2.18036 D30 -1.16258 -0.00156 0.00000 -0.05859 -0.05901 -1.22158 D31 0.38142 -0.00035 0.00000 -0.00429 -0.00435 0.37707 D32 -1.13713 -0.00305 0.00000 -0.08998 -0.08934 -1.22647 D33 2.11725 0.00160 0.00000 0.05258 0.05300 2.17026 D34 0.53270 -0.00067 0.00000 -0.01948 -0.01922 0.51348 D35 1.06972 -0.00054 0.00000 -0.01740 -0.01837 1.05135 D36 -3.09746 -0.00008 0.00000 -0.01536 -0.01541 -3.11287 D37 -1.07435 -0.00001 0.00000 -0.00993 -0.01060 -1.08495 D38 -3.06769 -0.00003 0.00000 -0.00798 -0.00808 -3.07577 D39 -0.95168 0.00042 0.00000 -0.00595 -0.00511 -0.95679 D40 1.07142 0.00049 0.00000 -0.00051 -0.00030 1.07112 D41 -1.04590 -0.00017 0.00000 -0.00659 -0.00668 -1.05258 D42 1.07011 0.00029 0.00000 -0.00456 -0.00372 1.06639 D43 3.09321 0.00035 0.00000 0.00088 0.00110 3.09431 D44 -0.85937 0.00136 0.00000 0.02834 0.02863 -0.83074 D45 1.35602 0.00076 0.00000 0.03409 0.03431 1.39033 D46 -0.10744 0.00110 0.00000 0.04215 0.04177 -0.06567 D47 -0.55779 -0.00001 0.00000 0.02368 0.02340 -0.53439 D48 0.49393 -0.00028 0.00000 -0.01077 -0.01061 0.48332 D49 -1.88813 -0.00055 0.00000 0.02567 0.02570 -1.86243 D50 -0.83641 -0.00082 0.00000 -0.00878 -0.00831 -0.84472 D51 0.80413 -0.00116 0.00000 0.02338 0.02333 0.82746 D52 1.85585 -0.00143 0.00000 -0.01106 -0.01068 1.84517 D53 -0.47516 0.00061 0.00000 0.01092 0.01159 -0.46357 D54 -2.13124 -0.00124 0.00000 -0.05885 -0.05847 -2.18972 D55 1.43156 -0.00192 0.00000 -0.02832 -0.02804 1.40352 D56 1.27621 0.00194 0.00000 0.04741 0.04776 1.32397 D57 -0.37988 0.00008 0.00000 -0.02236 -0.02230 -0.40218 D58 -3.10025 -0.00060 0.00000 0.00817 0.00813 -3.09213 D59 -1.38998 0.00250 0.00000 0.04293 0.04326 -1.34672 D60 -3.04607 0.00065 0.00000 -0.02684 -0.02680 -3.07287 D61 0.51674 -0.00003 0.00000 0.00369 0.00363 0.52037 D62 2.19418 0.00169 0.00000 0.02443 0.02424 2.21842 D63 -1.44421 0.00138 0.00000 0.01892 0.01873 -1.42547 D64 0.42984 0.00086 0.00000 -0.00837 -0.00830 0.42154 D65 3.07463 0.00055 0.00000 -0.01387 -0.01381 3.06083 D66 3.09660 0.00042 0.00000 -0.00702 -0.00690 3.08970 D67 -0.54179 0.00012 0.00000 -0.01253 -0.01241 -0.55420 D68 0.38066 -0.00046 0.00000 -0.00534 -0.00556 0.37510 D69 2.07670 0.00106 0.00000 0.05607 0.05578 2.13248 D70 -1.46482 0.00166 0.00000 0.02615 0.02586 -1.43896 Item Value Threshold Converged? Maximum Force 0.006963 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.092222 0.001800 NO RMS Displacement 0.020919 0.001200 NO Predicted change in Energy=-7.180226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761339 -1.297760 -0.558532 2 1 0 -0.922414 -1.509249 -1.599439 3 6 0 -1.063173 -0.043596 -0.066823 4 1 0 -1.622937 0.658528 -0.654748 5 1 0 -1.055139 0.123891 0.991898 6 6 0 -0.020424 -2.182688 0.193398 7 1 0 0.278007 -3.139794 -0.183428 8 1 0 0.068693 -2.048622 1.252360 9 6 0 1.555682 -0.080980 0.506375 10 1 0 1.487353 -0.047391 1.580711 11 6 0 1.861924 -1.306953 -0.053028 12 1 0 2.368496 -2.056455 0.523019 13 1 0 1.988783 -1.393816 -1.115917 14 6 0 0.832567 0.862763 -0.198660 15 1 0 0.564967 1.790274 0.273557 16 1 0 0.929519 0.914123 -1.267299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074319 0.000000 3 C 1.380510 2.125291 0.000000 4 H 2.139783 2.466258 1.073299 0.000000 5 H 2.123968 3.065908 1.071917 1.821998 0.000000 6 C 1.377480 2.116925 2.393900 3.370446 2.651140 7 H 2.148030 2.470784 3.376211 4.273520 3.716222 8 H 2.128867 3.066916 2.653581 3.718512 2.459807 9 C 2.825449 3.551811 2.681110 3.463913 2.663473 10 H 3.346102 4.249395 3.036374 3.894805 2.615397 11 C 2.671540 3.191371 3.186292 4.045916 3.412981 12 H 3.397239 3.954029 4.021922 4.968883 4.085955 13 H 2.807681 2.953334 3.498303 4.179630 4.001471 14 C 2.708856 3.266279 2.105397 2.505839 2.350913 15 H 3.462284 4.075201 2.475839 2.632399 2.432610 16 H 2.872938 3.068012 2.515788 2.637343 3.109229 6 7 8 9 10 6 C 0.000000 7 H 1.071032 0.000000 8 H 1.071128 1.815476 0.000000 9 C 2.645607 3.385944 2.576672 0.000000 10 H 2.959311 3.760008 2.474941 1.077031 0.000000 11 C 2.090663 2.425923 2.338758 1.381928 2.096641 12 H 2.414854 2.458217 2.412694 2.136222 2.435459 13 H 2.524586 2.616243 3.118372 2.131418 3.055502 14 C 3.186860 4.040821 3.341425 1.382252 2.103161 15 H 4.016658 4.959511 3.992677 2.130097 2.436486 16 H 3.553346 4.246585 3.983410 2.127963 3.057262 11 12 13 14 15 11 C 0.000000 12 H 1.072473 0.000000 13 H 1.073951 1.808143 0.000000 14 C 2.405920 3.376645 2.696358 0.000000 15 H 3.373659 4.255852 3.754507 1.074651 0.000000 16 H 2.697593 3.755026 2.543922 1.074256 1.809634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387581 0.021225 -0.316073 2 1 0 1.788738 0.056581 -1.312057 3 6 0 1.031477 -1.196257 0.228662 4 1 0 1.316554 -2.116199 -0.245054 5 1 0 0.782237 -1.255787 1.269499 6 6 0 0.995147 1.196696 0.285355 7 1 0 1.206809 2.154721 -0.144177 8 1 0 0.688524 1.201872 1.311644 9 6 0 -1.365146 0.002119 0.320549 10 1 0 -1.491017 0.031904 1.389785 11 6 0 -1.014373 1.190471 -0.291415 12 1 0 -1.229815 2.129408 0.179945 13 1 0 -0.919060 1.234585 -1.360218 14 6 0 -1.021548 -1.214837 -0.237643 15 1 0 -1.262933 -2.125138 0.280006 16 1 0 -0.958871 -1.308447 -1.305976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5843290 4.0038453 2.4847765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9260961467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.000197 0.007143 -0.016327 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724631. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.610784183 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0014 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 -0.017360900 -0.007639318 0.003401487 2 1 -0.000004512 0.000504035 -0.000317918 3 6 0.016527154 0.007315632 -0.005085648 4 1 -0.002710002 -0.000917639 0.001097514 5 1 -0.009187686 -0.001912194 0.000297866 6 6 0.021639710 0.008234848 -0.008098299 7 1 -0.007171899 -0.004301416 0.000011102 8 1 -0.009590551 -0.006127840 0.001741908 9 6 0.001484935 -0.000690412 -0.000073158 10 1 0.008128518 0.004614081 0.000579370 11 6 -0.002863702 -0.000575381 0.004334496 12 1 0.004510972 0.001366619 0.000797599 13 1 -0.000723195 0.000093803 -0.000019763 14 6 -0.003035693 -0.000117997 0.001587309 15 1 0.000884012 0.000557736 -0.000343883 16 1 -0.000527161 -0.000404556 0.000090018 ------------------------------------------------------------------- Cartesian Forces: Max 0.021639710 RMS 0.006090356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004272958 RMS 0.001228078 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07789 0.00341 0.00560 0.00915 0.01107 Eigenvalues --- 0.01322 0.01521 0.01637 0.01912 0.02038 Eigenvalues --- 0.02086 0.02344 0.02556 0.02761 0.03342 Eigenvalues --- 0.03657 0.04177 0.05132 0.05277 0.06219 Eigenvalues --- 0.06431 0.07405 0.08496 0.09482 0.09875 Eigenvalues --- 0.13785 0.15703 0.19255 0.29681 0.31096 Eigenvalues --- 0.33144 0.34166 0.36982 0.37987 0.38956 Eigenvalues --- 0.39210 0.39586 0.39812 0.39937 0.40061 Eigenvalues --- 0.45843 0.54254 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D62 D24 1 -0.33973 -0.23228 -0.22230 -0.18398 -0.18130 D10 D1 R11 D51 D20 1 -0.17498 -0.17412 -0.17344 0.16818 -0.16722 RFO step: Lambda0=1.121223405D-04 Lambda=-9.01649619D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.01737965 RMS(Int)= 0.00079912 Iteration 2 RMS(Cart)= 0.00062003 RMS(Int)= 0.00053655 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00053655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 0.00021 0.00000 0.00070 0.00070 2.03087 R2 2.60879 0.00112 0.00000 -0.00022 -0.00050 2.60828 R3 2.60306 0.00188 0.00000 0.00815 0.00794 2.61100 R4 5.33932 0.00188 0.00000 0.04795 0.04826 5.38758 R5 2.02824 0.00021 0.00000 0.00179 0.00179 2.03003 R6 2.02563 0.00051 0.00000 0.00131 0.00124 2.02687 R7 4.94238 0.00313 0.00000 0.14656 0.14675 5.08914 R8 2.02396 0.00061 0.00000 0.00180 0.00198 2.02593 R9 2.02414 0.00109 0.00000 0.00074 0.00075 2.02489 R10 3.95078 -0.00142 0.00000 -0.06941 -0.06967 3.88111 R11 4.64536 0.00320 0.00000 0.09017 0.09011 4.73547 R12 4.67696 0.00405 0.00000 0.17893 0.17902 4.85598 R13 2.03529 -0.00045 0.00000 -0.00256 -0.00252 2.03277 R14 2.61147 -0.00019 0.00000 0.01053 0.01025 2.62172 R15 2.61208 0.00075 0.00000 -0.00133 -0.00133 2.61075 R16 2.02668 0.00079 0.00000 0.00301 0.00300 2.02968 R17 2.02947 -0.00007 0.00000 0.00028 0.00028 2.02975 R18 2.03080 0.00011 0.00000 0.00052 0.00052 2.03132 R19 2.03005 -0.00016 0.00000 -0.00049 -0.00049 2.02956 A1 2.08422 -0.00041 0.00000 -0.00509 -0.00499 2.07923 A2 2.07496 0.00006 0.00000 -0.00374 -0.00357 2.07138 A3 2.18084 0.00029 0.00000 -0.00273 -0.00287 2.17797 A4 2.10227 -0.00015 0.00000 0.00034 -0.00079 2.10148 A5 1.21730 -0.00115 0.00000 -0.01017 -0.01017 1.20713 A6 1.19161 -0.00080 0.00000 -0.01592 -0.01624 1.17536 A7 2.10973 -0.00018 0.00000 -0.00627 -0.00656 2.10318 A8 2.08530 -0.00024 0.00000 -0.00497 -0.00649 2.07882 A9 2.02943 -0.00081 0.00000 -0.01092 -0.01127 2.01816 A10 1.79201 -0.00122 0.00000 -0.02902 -0.02927 1.76274 A11 2.13165 -0.00025 0.00000 -0.01352 -0.01579 2.11586 A12 2.09904 -0.00049 0.00000 -0.01552 -0.01840 2.08064 A13 1.72222 0.00085 0.00000 0.02644 0.02690 1.74911 A14 2.02251 -0.00011 0.00000 -0.00133 -0.00409 2.01842 A15 1.65287 0.00152 0.00000 0.04634 0.04650 1.69936 A16 1.55999 0.00089 0.00000 0.04428 0.04469 1.60468 A17 1.30987 -0.00121 0.00000 -0.04173 -0.04162 1.26825 A18 1.85465 -0.00140 0.00000 -0.04910 -0.04963 1.80502 A19 1.91491 0.00127 0.00000 0.04349 0.04330 1.95821 A20 1.21014 0.00002 0.00000 -0.01733 -0.01728 1.19286 A21 1.23744 -0.00090 0.00000 -0.00898 -0.00873 1.22871 A22 2.03254 0.00034 0.00000 0.00587 0.00587 2.03842 A23 2.04239 -0.00050 0.00000 0.00302 0.00310 2.04549 A24 2.11200 0.00017 0.00000 -0.00392 -0.00405 2.10795 A25 1.00730 -0.00001 0.00000 -0.03170 -0.03182 0.97548 A26 1.40924 -0.00097 0.00000 -0.03481 -0.03491 1.37433 A27 1.44931 -0.00089 0.00000 -0.03919 -0.03939 1.40991 A28 1.69549 0.00055 0.00000 0.02671 0.02672 1.72221 A29 1.64008 0.00084 0.00000 0.03396 0.03433 1.67441 A30 1.76107 -0.00098 0.00000 -0.01686 -0.01701 1.74407 A31 2.10277 0.00018 0.00000 -0.00918 -0.01043 2.09234 A32 2.09273 -0.00038 0.00000 -0.00657 -0.00640 2.08633 A33 2.00344 0.00003 0.00000 -0.00345 -0.00352 1.99991 A34 1.32013 -0.00069 0.00000 -0.03162 -0.03194 1.28818 A35 2.08911 0.00001 0.00000 0.00039 0.00039 2.08950 A36 2.08613 -0.00001 0.00000 -0.00068 -0.00068 2.08545 A37 2.00240 -0.00009 0.00000 -0.00138 -0.00138 2.00102 D1 0.20310 0.00222 0.00000 0.03589 0.03587 0.23897 D2 2.96994 -0.00173 0.00000 -0.03439 -0.03428 2.93566 D3 3.11975 -0.00032 0.00000 -0.00784 -0.00794 3.11182 D4 -0.39660 -0.00427 0.00000 -0.07813 -0.07808 -0.47468 D5 2.28942 0.00208 0.00000 0.02881 0.02874 2.31816 D6 -1.22693 -0.00187 0.00000 -0.04147 -0.04141 -1.26834 D7 -0.15990 -0.00211 0.00000 -0.07469 -0.07415 -0.23405 D8 -3.03002 0.00168 0.00000 0.06021 0.05978 -2.97025 D9 1.60590 0.00023 0.00000 -0.00452 -0.00444 1.60146 D10 -3.07773 0.00047 0.00000 -0.03100 -0.03035 -3.10808 D11 0.33533 0.00427 0.00000 0.10390 0.10357 0.43890 D12 -1.31193 0.00281 0.00000 0.03917 0.03936 -1.27257 D13 -2.23649 -0.00210 0.00000 -0.06557 -0.06488 -2.30137 D14 1.17657 0.00169 0.00000 0.06933 0.06905 1.24561 D15 -0.47069 0.00023 0.00000 0.00460 0.00483 -0.46586 D16 -3.07435 -0.00052 0.00000 -0.00687 -0.00667 -3.08103 D17 -1.12386 -0.00048 0.00000 -0.01596 -0.01616 -1.14002 D18 1.24108 0.00053 0.00000 0.00184 0.00187 1.24295 D19 1.24735 0.00071 0.00000 0.00520 0.00520 1.25254 D20 -3.08534 0.00075 0.00000 -0.00389 -0.00429 -3.08963 D21 -0.72041 0.00176 0.00000 0.01391 0.01374 -0.70666 D22 -1.13965 -0.00097 0.00000 -0.02052 -0.02018 -1.15983 D23 0.81084 -0.00093 0.00000 -0.02961 -0.02967 0.78118 D24 -3.10740 0.00008 0.00000 -0.01181 -0.01164 -3.11904 D25 1.21000 0.00242 0.00000 0.05242 0.05199 1.26199 D26 -2.28956 -0.00122 0.00000 -0.01382 -0.01390 -2.30346 D27 -1.39472 -0.00064 0.00000 -0.01827 -0.01820 -1.41292 D28 0.13379 -0.00110 0.00000 -0.03884 -0.03842 0.09537 D29 2.18036 0.00190 0.00000 0.05831 0.05811 2.23847 D30 -1.22158 -0.00179 0.00000 -0.07304 -0.07333 -1.29491 D31 0.37707 -0.00007 0.00000 -0.00117 -0.00106 0.37601 D32 -1.22647 -0.00202 0.00000 -0.07935 -0.07821 -1.30468 D33 2.17026 0.00157 0.00000 0.04911 0.05006 2.22032 D34 0.51348 -0.00055 0.00000 -0.02390 -0.02320 0.49028 D35 1.05135 -0.00050 0.00000 -0.01240 -0.01273 1.03862 D36 -3.11287 -0.00008 0.00000 -0.01112 -0.01104 -3.12391 D37 -1.08495 -0.00001 0.00000 -0.00914 -0.00936 -1.09431 D38 -3.07577 -0.00023 0.00000 -0.01006 -0.01023 -3.08600 D39 -0.95679 0.00020 0.00000 -0.00878 -0.00854 -0.96534 D40 1.07112 0.00027 0.00000 -0.00679 -0.00687 1.06426 D41 -1.05258 -0.00022 0.00000 -0.00627 -0.00585 -1.05843 D42 1.06639 0.00020 0.00000 -0.00499 -0.00416 1.06223 D43 3.09431 0.00028 0.00000 -0.00301 -0.00249 3.09183 D44 -0.83074 0.00095 0.00000 0.01940 0.01949 -0.81125 D45 1.39033 0.00039 0.00000 0.03096 0.03124 1.42157 D46 -0.06567 0.00098 0.00000 0.04621 0.04573 -0.01994 D47 -0.53439 0.00002 0.00000 0.01399 0.01364 -0.52076 D48 0.48332 0.00016 0.00000 -0.01212 -0.01200 0.47132 D49 -1.86243 -0.00062 0.00000 0.01393 0.01369 -1.84874 D50 -0.84472 -0.00049 0.00000 -0.01218 -0.01195 -0.85666 D51 0.82746 -0.00058 0.00000 0.02378 0.02360 0.85106 D52 1.84517 -0.00044 0.00000 -0.00232 -0.00203 1.84314 D53 -0.46357 0.00003 0.00000 0.00522 0.00552 -0.45805 D54 -2.18972 -0.00134 0.00000 -0.04930 -0.04900 -2.23872 D55 1.40352 -0.00090 0.00000 0.00016 0.00023 1.40375 D56 1.32397 0.00141 0.00000 0.04624 0.04650 1.37047 D57 -0.40218 0.00004 0.00000 -0.00828 -0.00803 -0.41021 D58 -3.09213 0.00047 0.00000 0.04119 0.04121 -3.05092 D59 -1.34672 0.00154 0.00000 0.03392 0.03411 -1.31261 D60 -3.07287 0.00017 0.00000 -0.02060 -0.02042 -3.09329 D61 0.52037 0.00060 0.00000 0.02886 0.02882 0.54919 D62 2.21842 0.00139 0.00000 0.02683 0.02676 2.24518 D63 -1.42547 0.00115 0.00000 0.02276 0.02269 -1.40278 D64 0.42154 0.00021 0.00000 -0.01837 -0.01836 0.40318 D65 3.06083 -0.00002 0.00000 -0.02244 -0.02242 3.03840 D66 3.08970 0.00030 0.00000 -0.00526 -0.00522 3.08448 D67 -0.55420 0.00006 0.00000 -0.00933 -0.00928 -0.56348 D68 0.37510 -0.00019 0.00000 -0.00317 -0.00331 0.37179 D69 2.13248 0.00101 0.00000 0.04731 0.04696 2.17944 D70 -1.43896 0.00049 0.00000 -0.00044 -0.00056 -1.43952 Item Value Threshold Converged? Maximum Force 0.004273 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.105631 0.001800 NO RMS Displacement 0.017424 0.001200 NO Predicted change in Energy=-4.411217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767858 -1.301164 -0.560455 2 1 0 -0.928420 -1.508967 -1.602566 3 6 0 -1.054608 -0.041506 -0.074542 4 1 0 -1.630702 0.650723 -0.660155 5 1 0 -1.079103 0.115434 0.986204 6 6 0 0.002844 -2.177357 0.179377 7 1 0 0.259037 -3.147440 -0.198320 8 1 0 0.039671 -2.069934 1.244866 9 6 0 1.570149 -0.071272 0.511555 10 1 0 1.543251 -0.014088 1.585395 11 6 0 1.852186 -1.311852 -0.041768 12 1 0 2.387291 -2.044843 0.532681 13 1 0 1.972979 -1.402254 -1.105216 14 6 0 0.834079 0.864529 -0.189271 15 1 0 0.580476 1.799957 0.275627 16 1 0 0.909293 0.902309 -1.259967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074689 0.000000 3 C 1.380244 2.122315 0.000000 4 H 2.136422 2.458780 1.074248 0.000000 5 H 2.120324 3.059920 1.072572 1.816947 0.000000 6 C 1.381683 2.118801 2.396777 3.372139 2.660539 7 H 2.143453 2.463037 3.374583 4.267370 3.720223 8 H 2.121862 3.059371 2.655712 3.717692 2.468683 9 C 2.850985 3.574817 2.689562 3.484197 2.697904 10 H 3.406238 4.301966 3.083020 3.944420 2.693055 11 C 2.670914 3.194794 3.172429 4.045320 3.418527 12 H 3.420960 3.979997 4.028492 4.983292 4.109546 13 H 2.796278 2.945650 3.475659 4.171248 3.999077 14 C 2.719229 3.276780 2.097905 2.518451 2.367098 15 H 3.483387 4.093086 2.487389 2.661905 2.469157 16 H 2.856124 3.051035 2.480509 2.621954 3.101318 6 7 8 9 10 6 C 0.000000 7 H 1.072078 0.000000 8 H 1.071524 1.814366 0.000000 9 C 2.646201 3.418442 2.621976 0.000000 10 H 3.004908 3.827367 2.569672 1.075698 0.000000 11 C 2.053794 2.435573 2.348473 1.387353 2.104113 12 H 2.414118 2.505902 2.453397 2.136153 2.438150 13 H 2.476367 2.608780 3.115503 2.132541 3.057950 14 C 3.174890 4.052981 3.361385 1.381550 2.103409 15 H 4.020192 4.980430 4.025910 2.129933 2.435813 16 H 3.518196 4.236791 3.983047 2.126707 3.055776 11 12 13 14 15 11 C 0.000000 12 H 1.074060 0.000000 13 H 1.074097 1.807563 0.000000 14 C 2.407267 3.376112 2.697101 0.000000 15 H 3.376587 4.255954 3.754989 1.074928 0.000000 16 H 2.697326 3.752835 2.542909 1.073999 1.808851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402362 -0.002842 -0.300611 2 1 0 1.813386 0.023191 -1.293253 3 6 0 1.004610 -1.213172 0.230397 4 1 0 1.297596 -2.135702 -0.235549 5 1 0 0.775569 -1.273961 1.276464 6 6 0 0.995357 1.183075 0.279902 7 1 0 1.271259 2.130498 -0.139168 8 1 0 0.734025 1.194006 1.319012 9 6 0 -1.382809 0.022939 0.307888 10 1 0 -1.567079 0.051290 1.367306 11 6 0 -0.978076 1.208417 -0.288418 12 1 0 -1.214888 2.148291 0.174358 13 1 0 -0.862950 1.252100 -1.355434 14 6 0 -1.039607 -1.197594 -0.240920 15 1 0 -1.316976 -2.105509 0.263290 16 1 0 -0.940961 -1.289140 -1.306454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938963 4.0000403 2.4777145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8264005064 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000194 0.004438 0.008402 Ang= -1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615124524 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 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 -0.012180774 -0.000627767 -0.000511184 2 1 -0.000036530 0.000367741 -0.000380591 3 6 0.007414201 0.001755718 -0.001957788 4 1 -0.000829169 -0.000312795 0.000595788 5 1 -0.006075618 -0.000702661 -0.000119200 6 6 0.018552298 0.005644573 -0.003435882 7 1 -0.004588569 -0.002974136 0.000173002 8 1 -0.006184518 -0.005341846 0.001552705 9 6 -0.002181177 0.001296753 -0.001351647 10 1 0.006956077 0.003593874 0.000982353 11 6 -0.005483994 -0.003892041 0.003568202 12 1 0.003368785 0.001297794 0.000053806 13 1 0.000147343 0.000319526 0.000062286 14 6 0.001154631 -0.000416540 0.000847989 15 1 -0.000007801 0.000048779 -0.000177164 16 1 -0.000025185 -0.000056972 0.000097326 ------------------------------------------------------------------- Cartesian Forces: Max 0.018552298 RMS 0.004283347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004562469 RMS 0.000936582 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07899 0.00417 0.00593 0.00921 0.01177 Eigenvalues --- 0.01318 0.01530 0.01628 0.01884 0.02037 Eigenvalues --- 0.02066 0.02319 0.02546 0.02772 0.03280 Eigenvalues --- 0.03637 0.04048 0.04991 0.05232 0.06134 Eigenvalues --- 0.06340 0.07214 0.08287 0.09188 0.09785 Eigenvalues --- 0.13782 0.15698 0.19188 0.29517 0.31052 Eigenvalues --- 0.32944 0.33935 0.36768 0.37906 0.38772 Eigenvalues --- 0.39206 0.39585 0.39808 0.39930 0.40058 Eigenvalues --- 0.45718 0.54208 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D24 D10 1 -0.35558 -0.22815 -0.22315 -0.18279 -0.17942 D62 D51 D20 D64 D1 1 -0.17572 0.17506 -0.16615 -0.16261 -0.16142 RFO step: Lambda0=1.519323692D-04 Lambda=-5.01510696D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.01859510 RMS(Int)= 0.00058943 Iteration 2 RMS(Cart)= 0.00053854 RMS(Int)= 0.00032607 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00032607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 0.00030 0.00000 0.00095 0.00095 2.03182 R2 2.60828 -0.00033 0.00000 0.00449 0.00410 2.61238 R3 2.61100 0.00456 0.00000 0.00589 0.00562 2.61662 R4 5.38758 0.00151 0.00000 0.03259 0.03296 5.42054 R5 2.03003 -0.00008 0.00000 0.00114 0.00114 2.03117 R6 2.02687 0.00058 0.00000 -0.00010 -0.00023 2.02663 R7 5.08914 0.00311 0.00000 0.16421 0.16420 5.25333 R8 2.02593 0.00088 0.00000 0.00378 0.00379 2.02972 R9 2.02489 0.00111 0.00000 0.00215 0.00213 2.02702 R10 3.88111 -0.00246 0.00000 -0.03376 -0.03385 3.84726 R11 4.73547 0.00116 0.00000 0.07032 0.07039 4.80585 R12 4.85598 0.00270 0.00000 0.19348 0.19352 5.04950 R13 2.03277 0.00021 0.00000 -0.00178 -0.00164 2.03113 R14 2.62172 0.00085 0.00000 0.00104 0.00092 2.62264 R15 2.61075 -0.00127 0.00000 0.00641 0.00641 2.61716 R16 2.02968 0.00048 0.00000 0.00265 0.00260 2.03228 R17 2.02975 -0.00007 0.00000 0.00034 0.00034 2.03009 R18 2.03132 -0.00003 0.00000 0.00100 0.00100 2.03231 R19 2.02956 -0.00010 0.00000 -0.00030 -0.00030 2.02926 A1 2.07923 0.00010 0.00000 -0.00435 -0.00437 2.07485 A2 2.07138 0.00004 0.00000 -0.00362 -0.00354 2.06785 A3 2.17797 0.00019 0.00000 -0.00497 -0.00511 2.17286 A4 2.10148 -0.00046 0.00000 -0.00005 -0.00063 2.10085 A5 1.20713 -0.00035 0.00000 -0.01064 -0.01055 1.19658 A6 1.17536 -0.00092 0.00000 -0.00755 -0.00771 1.16766 A7 2.10318 -0.00012 0.00000 -0.00644 -0.00700 2.09618 A8 2.07882 0.00023 0.00000 -0.00372 -0.00505 2.07377 A9 2.01816 -0.00070 0.00000 -0.01775 -0.01827 1.99989 A10 1.76274 -0.00060 0.00000 -0.03150 -0.03188 1.73086 A11 2.11586 -0.00023 0.00000 -0.01675 -0.01737 2.09848 A12 2.08064 -0.00039 0.00000 -0.00060 -0.00211 2.07852 A13 1.74911 0.00055 0.00000 0.00958 0.00979 1.75891 A14 2.01842 -0.00036 0.00000 -0.01217 -0.01335 2.00507 A15 1.69936 0.00096 0.00000 0.02965 0.02978 1.72914 A16 1.60468 0.00101 0.00000 0.03752 0.03769 1.64237 A17 1.26825 -0.00095 0.00000 -0.02661 -0.02665 1.24160 A18 1.80502 -0.00135 0.00000 -0.04754 -0.04773 1.75729 A19 1.95821 0.00101 0.00000 0.05657 0.05650 2.01470 A20 1.19286 0.00020 0.00000 -0.01344 -0.01349 1.17936 A21 1.22871 -0.00042 0.00000 -0.01567 -0.01533 1.21337 A22 2.03842 -0.00025 0.00000 0.01074 0.01057 2.04898 A23 2.04549 0.00015 0.00000 -0.00006 0.00025 2.04574 A24 2.10795 0.00032 0.00000 -0.00246 -0.00275 2.10520 A25 0.97548 0.00024 0.00000 -0.02525 -0.02513 0.95035 A26 1.37433 -0.00078 0.00000 -0.04898 -0.04882 1.32551 A27 1.40991 -0.00042 0.00000 -0.04493 -0.04510 1.36481 A28 1.72221 0.00048 0.00000 0.01878 0.01892 1.74113 A29 1.67441 0.00070 0.00000 0.02307 0.02319 1.69759 A30 1.74407 -0.00017 0.00000 -0.00891 -0.00899 1.73507 A31 2.09234 0.00008 0.00000 -0.00747 -0.00813 2.08421 A32 2.08633 -0.00057 0.00000 -0.00581 -0.00571 2.08062 A33 1.99991 0.00000 0.00000 -0.00268 -0.00279 1.99713 A34 1.28818 -0.00062 0.00000 -0.02103 -0.02114 1.26704 A35 2.08950 0.00025 0.00000 -0.00530 -0.00543 2.08408 A36 2.08545 -0.00014 0.00000 -0.00136 -0.00149 2.08396 A37 2.00102 -0.00009 0.00000 -0.00616 -0.00630 1.99472 D1 0.23897 0.00084 0.00000 0.04509 0.04505 0.28402 D2 2.93566 -0.00084 0.00000 -0.03004 -0.03001 2.90565 D3 3.11182 -0.00050 0.00000 0.01056 0.01061 3.12243 D4 -0.47468 -0.00218 0.00000 -0.06457 -0.06444 -0.53912 D5 2.31816 0.00089 0.00000 0.03538 0.03532 2.35348 D6 -1.26834 -0.00079 0.00000 -0.03975 -0.03973 -1.30807 D7 -0.23405 -0.00162 0.00000 -0.04162 -0.04145 -0.27549 D8 -2.97025 0.00125 0.00000 0.04477 0.04480 -2.92545 D9 1.60146 -0.00016 0.00000 -0.00481 -0.00489 1.59657 D10 -3.10808 -0.00030 0.00000 -0.00713 -0.00702 -3.11510 D11 0.43890 0.00257 0.00000 0.07925 0.07922 0.51813 D12 -1.27257 0.00116 0.00000 0.02967 0.02954 -1.24303 D13 -2.30137 -0.00146 0.00000 -0.03354 -0.03319 -2.33456 D14 1.24561 0.00140 0.00000 0.05285 0.05306 1.29867 D15 -0.46586 0.00000 0.00000 0.00326 0.00337 -0.46249 D16 -3.08103 -0.00010 0.00000 0.00307 0.00320 -3.07782 D17 -1.14002 -0.00059 0.00000 -0.00392 -0.00412 -1.14414 D18 1.24295 0.00008 0.00000 0.02008 0.02022 1.26317 D19 1.25254 0.00001 0.00000 0.01408 0.01404 1.26659 D20 -3.08963 -0.00049 0.00000 0.00709 0.00672 -3.08291 D21 -0.70666 0.00018 0.00000 0.03109 0.03106 -0.67560 D22 -1.15983 -0.00063 0.00000 -0.00488 -0.00462 -1.16445 D23 0.78118 -0.00112 0.00000 -0.01188 -0.01195 0.76923 D24 -3.11904 -0.00045 0.00000 0.01212 0.01239 -3.10665 D25 1.26199 0.00106 0.00000 0.04613 0.04584 1.30783 D26 -2.30346 -0.00041 0.00000 -0.02284 -0.02264 -2.32610 D27 -1.41292 -0.00053 0.00000 -0.01499 -0.01516 -1.42808 D28 0.09537 -0.00055 0.00000 -0.03312 -0.03300 0.06237 D29 2.23847 0.00133 0.00000 0.02484 0.02458 2.26305 D30 -1.29491 -0.00145 0.00000 -0.05604 -0.05569 -1.35061 D31 0.37601 0.00010 0.00000 -0.00137 -0.00132 0.37469 D32 -1.30468 -0.00128 0.00000 -0.05226 -0.05191 -1.35659 D33 2.22032 0.00140 0.00000 0.03067 0.03098 2.25130 D34 0.49028 -0.00012 0.00000 -0.01947 -0.01880 0.47147 D35 1.03862 -0.00060 0.00000 -0.00191 -0.00198 1.03664 D36 -3.12391 -0.00023 0.00000 0.00000 0.00008 -3.12382 D37 -1.09431 -0.00009 0.00000 0.00112 0.00101 -1.09330 D38 -3.08600 -0.00040 0.00000 -0.00793 -0.00802 -3.09402 D39 -0.96534 -0.00004 0.00000 -0.00601 -0.00596 -0.97130 D40 1.06426 0.00011 0.00000 -0.00490 -0.00503 1.05923 D41 -1.05843 -0.00050 0.00000 -0.01123 -0.01073 -1.06916 D42 1.06223 -0.00014 0.00000 -0.00931 -0.00867 1.05356 D43 3.09183 0.00000 0.00000 -0.00820 -0.00774 3.08409 D44 -0.81125 0.00061 0.00000 0.01180 0.01177 -0.79947 D45 1.42157 0.00013 0.00000 0.01011 0.01023 1.43180 D46 -0.01994 0.00082 0.00000 0.03774 0.03718 0.01724 D47 -0.52076 0.00027 0.00000 0.00565 0.00507 -0.51568 D48 0.47132 0.00062 0.00000 -0.01110 -0.01057 0.46075 D49 -1.84874 -0.00031 0.00000 -0.00567 -0.00633 -1.85508 D50 -0.85666 0.00003 0.00000 -0.02242 -0.02198 -0.87864 D51 0.85106 0.00027 0.00000 0.01235 0.01177 0.86284 D52 1.84314 0.00062 0.00000 -0.00440 -0.00387 1.83927 D53 -0.45805 -0.00046 0.00000 0.00065 0.00072 -0.45732 D54 -2.23872 -0.00162 0.00000 -0.03630 -0.03618 -2.27490 D55 1.40375 -0.00054 0.00000 0.00005 0.00007 1.40382 D56 1.37047 0.00086 0.00000 0.05735 0.05755 1.42802 D57 -0.41021 -0.00030 0.00000 0.02040 0.02065 -0.38956 D58 -3.05092 0.00078 0.00000 0.05675 0.05690 -2.99402 D59 -1.31261 0.00030 0.00000 0.03783 0.03784 -1.27478 D60 -3.09329 -0.00085 0.00000 0.00089 0.00093 -3.09236 D61 0.54919 0.00022 0.00000 0.03724 0.03718 0.58637 D62 2.24518 0.00051 0.00000 0.04605 0.04609 2.29128 D63 -1.40278 0.00052 0.00000 0.01615 0.01623 -1.38655 D64 0.40318 -0.00044 0.00000 -0.01205 -0.01209 0.39109 D65 3.03840 -0.00043 0.00000 -0.04195 -0.04195 2.99645 D66 3.08448 0.00002 0.00000 0.01026 0.01020 3.09468 D67 -0.56348 0.00003 0.00000 -0.01964 -0.01967 -0.58315 D68 0.37179 0.00010 0.00000 -0.00255 -0.00261 0.36918 D69 2.17944 0.00113 0.00000 0.03198 0.03190 2.21135 D70 -1.43952 -0.00006 0.00000 -0.00343 -0.00340 -1.44292 Item Value Threshold Converged? Maximum Force 0.004562 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.127431 0.001800 NO RMS Displacement 0.018562 0.001200 NO Predicted change in Energy=-2.448167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769494 -1.304362 -0.563291 2 1 0 -0.924073 -1.512926 -1.606671 3 6 0 -1.038660 -0.033942 -0.089325 4 1 0 -1.631637 0.645307 -0.674391 5 1 0 -1.098213 0.120664 0.970248 6 6 0 0.012634 -2.176026 0.175460 7 1 0 0.240545 -3.153903 -0.205936 8 1 0 0.013043 -2.097449 1.245230 9 6 0 1.583116 -0.067194 0.514907 10 1 0 1.610684 0.017115 1.586069 11 6 0 1.845215 -1.314413 -0.034504 12 1 0 2.401275 -2.036701 0.536161 13 1 0 1.960909 -1.404696 -1.098710 14 6 0 0.820041 0.860824 -0.173980 15 1 0 0.592510 1.804890 0.288159 16 1 0 0.872671 0.895087 -1.245983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075191 0.000000 3 C 1.382412 2.121995 0.000000 4 H 2.134676 2.455150 1.074850 0.000000 5 H 2.119080 3.056052 1.072448 1.806828 0.000000 6 C 1.384657 2.119696 2.400803 3.374284 2.672163 7 H 2.137448 2.451774 3.374037 4.261281 3.728066 8 H 2.124170 3.058299 2.673047 3.729963 2.496103 9 C 2.868426 3.588486 2.690708 3.500961 2.726198 10 H 3.468616 4.354263 3.135056 4.002118 2.779943 11 C 2.667662 3.190623 3.155843 4.042086 3.425310 12 H 3.434951 3.990490 4.029321 4.992292 4.133893 13 H 2.784212 2.931357 3.448947 4.157997 3.995690 14 C 2.714078 3.275550 2.064593 2.511491 2.353040 15 H 3.499638 4.110755 2.486867 2.686627 2.482016 16 H 2.828490 3.026040 2.419533 2.580827 3.065257 6 7 8 9 10 6 C 0.000000 7 H 1.074081 0.000000 8 H 1.072652 1.809347 0.000000 9 C 2.651190 3.442366 2.668415 0.000000 10 H 3.058341 3.891519 2.672080 1.074829 0.000000 11 C 2.035882 2.447055 2.368062 1.387841 2.110504 12 H 2.419736 2.543149 2.492012 2.132790 2.438340 13 H 2.452393 2.610828 3.125403 2.129647 3.058143 14 C 3.161720 4.056461 3.378873 1.384943 2.105881 15 H 4.024505 4.995762 4.059558 2.130120 2.432568 16 H 3.491690 4.227955 3.987528 2.128720 3.055490 11 12 13 14 15 11 C 0.000000 12 H 1.075435 0.000000 13 H 1.074277 1.807251 0.000000 14 C 2.408753 3.376426 2.699867 0.000000 15 H 3.376897 4.253346 3.754645 1.075455 0.000000 16 H 2.701003 3.756068 2.548520 1.073841 1.805498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410729 -0.022796 -0.286916 2 1 0 1.828923 -0.000769 -1.277202 3 6 0 0.970720 -1.229039 0.225364 4 1 0 1.275810 -2.152503 -0.232277 5 1 0 0.760447 -1.299167 1.274656 6 6 0 1.003002 1.170823 0.284317 7 1 0 1.326679 2.107255 -0.130387 8 1 0 0.774075 1.196242 1.331947 9 6 0 -1.397744 0.046029 0.292404 10 1 0 -1.653146 0.078839 1.335932 11 6 0 -0.948795 1.221806 -0.292486 12 1 0 -1.199324 2.165352 0.158643 13 1 0 -0.816206 1.260042 -1.357863 14 6 0 -1.041614 -1.184449 -0.234058 15 1 0 -1.364462 -2.083583 0.259836 16 1 0 -0.910583 -1.285955 -1.295030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003450 4.0125462 2.4758588 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8664334097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000439 0.004493 0.007437 Ang= 1.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617393142 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0015 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 -0.006622868 0.000541480 -0.001507582 2 1 -0.000047230 0.000208737 -0.000201005 3 6 0.002161515 0.001156119 0.002561224 4 1 0.000755434 0.000292624 -0.000473069 5 1 -0.004715565 -0.000854815 0.000580259 6 6 0.011806828 0.002401755 -0.002464699 7 1 -0.002464026 -0.001384914 0.000164596 8 1 -0.003418387 -0.003057911 0.000650802 9 6 -0.004232446 0.002157498 -0.001384060 10 1 0.005355285 0.002145781 0.001119845 11 6 -0.003257438 -0.004086701 0.003499012 12 1 0.002292668 0.001146915 -0.000579190 13 1 -0.000310724 -0.000220852 0.000215536 14 6 0.001968746 -0.000600840 -0.002153747 15 1 -0.000945108 -0.000403219 -0.000004841 16 1 0.001673316 0.000558343 -0.000023080 ------------------------------------------------------------------- Cartesian Forces: Max 0.011806828 RMS 0.002823662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354625 RMS 0.000793670 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07761 0.00327 0.00554 0.00918 0.01165 Eigenvalues --- 0.01355 0.01615 0.01626 0.01856 0.02032 Eigenvalues --- 0.02053 0.02301 0.02595 0.02775 0.03268 Eigenvalues --- 0.03633 0.03962 0.04907 0.05218 0.06045 Eigenvalues --- 0.06287 0.07052 0.08096 0.08964 0.09712 Eigenvalues --- 0.13795 0.15702 0.19131 0.29326 0.31008 Eigenvalues --- 0.32749 0.33767 0.36595 0.37826 0.38551 Eigenvalues --- 0.39201 0.39584 0.39806 0.39924 0.40056 Eigenvalues --- 0.45654 0.54176 Eigenvectors required to have negative eigenvalues: R10 D21 D60 D51 D10 1 0.36785 0.22076 0.22040 -0.18203 0.18028 R7 D24 D64 D20 D62 1 -0.18014 0.17997 0.16722 0.16420 0.16356 RFO step: Lambda0=3.892678066D-04 Lambda=-2.68159019D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.01874375 RMS(Int)= 0.00066410 Iteration 2 RMS(Cart)= 0.00055440 RMS(Int)= 0.00034304 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00034304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00016 0.00000 0.00011 0.00011 2.03192 R2 2.61238 0.00149 0.00000 0.01009 0.00988 2.62226 R3 2.61662 0.00335 0.00000 -0.00760 -0.00786 2.60876 R4 5.42054 0.00053 0.00000 -0.00358 -0.00334 5.41720 R5 2.03117 0.00003 0.00000 0.00044 0.00044 2.03161 R6 2.02663 0.00077 0.00000 0.00050 0.00053 2.02716 R7 5.25333 0.00233 0.00000 0.15324 0.15312 5.40645 R8 2.02972 0.00042 0.00000 0.00175 0.00177 2.03149 R9 2.02702 0.00058 0.00000 0.00210 0.00227 2.02929 R10 3.84726 -0.00173 0.00000 0.04780 0.04797 3.89523 R11 4.80585 0.00033 0.00000 0.07580 0.07582 4.88167 R12 5.04950 0.00154 0.00000 0.20307 0.20318 5.25268 R13 2.03113 0.00100 0.00000 -0.00168 -0.00183 2.02930 R14 2.62264 0.00122 0.00000 -0.01157 -0.01191 2.61073 R15 2.61716 -0.00070 0.00000 0.01310 0.01310 2.63026 R16 2.03228 -0.00005 0.00000 0.00138 0.00140 2.03367 R17 2.03009 -0.00023 0.00000 -0.00059 -0.00059 2.02950 R18 2.03231 -0.00016 0.00000 0.00048 0.00048 2.03279 R19 2.02926 0.00012 0.00000 0.00074 0.00074 2.03001 A1 2.07485 0.00084 0.00000 -0.00516 -0.00515 2.06971 A2 2.06785 -0.00039 0.00000 -0.00769 -0.00749 2.06036 A3 2.17286 -0.00021 0.00000 -0.02986 -0.02992 2.14294 A4 2.10085 -0.00059 0.00000 0.00432 0.00360 2.10445 A5 1.19658 -0.00011 0.00000 -0.00730 -0.00772 1.18886 A6 1.16766 -0.00045 0.00000 0.01074 0.01057 1.17823 A7 2.09618 -0.00030 0.00000 -0.01260 -0.01273 2.08345 A8 2.07377 0.00018 0.00000 -0.01323 -0.01510 2.05867 A9 1.99989 -0.00008 0.00000 -0.00702 -0.00766 1.99224 A10 1.73086 -0.00099 0.00000 -0.05525 -0.05565 1.67521 A11 2.09848 0.00008 0.00000 0.00092 0.00099 2.09948 A12 2.07852 -0.00046 0.00000 -0.00704 -0.00780 2.07073 A13 1.75891 0.00046 0.00000 -0.00380 -0.00375 1.75516 A14 2.00507 -0.00030 0.00000 -0.00874 -0.00865 1.99642 A15 1.72914 0.00034 0.00000 -0.00261 -0.00280 1.72634 A16 1.64237 0.00064 0.00000 0.03884 0.03920 1.68157 A17 1.24160 -0.00041 0.00000 0.00032 0.00048 1.24208 A18 1.75729 -0.00077 0.00000 -0.05451 -0.05444 1.70285 A19 2.01470 0.00038 0.00000 0.04643 0.04643 2.06113 A20 1.17936 0.00039 0.00000 0.01267 0.01272 1.19208 A21 1.21337 -0.00040 0.00000 -0.01498 -0.01516 1.19821 A22 2.04898 -0.00077 0.00000 0.00393 0.00279 2.05177 A23 2.04574 0.00148 0.00000 0.01191 0.01207 2.05781 A24 2.10520 -0.00041 0.00000 0.00179 0.00179 2.10698 A25 0.95035 0.00023 0.00000 -0.02921 -0.02922 0.92113 A26 1.32551 0.00008 0.00000 -0.03134 -0.03187 1.29364 A27 1.36481 -0.00015 0.00000 -0.03601 -0.03649 1.32832 A28 1.74113 0.00015 0.00000 -0.00468 -0.00486 1.73627 A29 1.69759 0.00064 0.00000 0.01531 0.01545 1.71304 A30 1.73507 -0.00013 0.00000 -0.02071 -0.02079 1.71428 A31 2.08421 0.00034 0.00000 0.00544 0.00516 2.08937 A32 2.08062 -0.00051 0.00000 -0.00175 -0.00162 2.07900 A33 1.99713 -0.00016 0.00000 0.00162 0.00171 1.99884 A34 1.26704 -0.00052 0.00000 -0.01452 -0.01461 1.25243 A35 2.08408 0.00089 0.00000 -0.00709 -0.00751 2.07656 A36 2.08396 -0.00127 0.00000 -0.01026 -0.01069 2.07327 A37 1.99472 0.00014 0.00000 -0.00758 -0.00809 1.98663 D1 0.28402 -0.00017 0.00000 0.04403 0.04384 0.32786 D2 2.90565 -0.00062 0.00000 -0.02778 -0.02771 2.87794 D3 3.12243 -0.00077 0.00000 0.01091 0.01060 3.13303 D4 -0.53912 -0.00123 0.00000 -0.06090 -0.06095 -0.60007 D5 2.35348 -0.00058 0.00000 0.00739 0.00704 2.36052 D6 -1.30807 -0.00103 0.00000 -0.06443 -0.06451 -1.37258 D7 -0.27549 -0.00106 0.00000 -0.01409 -0.01406 -0.28956 D8 -2.92545 0.00058 0.00000 0.02208 0.02210 -2.90336 D9 1.59657 -0.00032 0.00000 -0.01946 -0.01960 1.57697 D10 -3.11510 -0.00067 0.00000 0.01848 0.01862 -3.09649 D11 0.51813 0.00097 0.00000 0.05465 0.05478 0.57290 D12 -1.24303 0.00007 0.00000 0.01311 0.01308 -1.22996 D13 -2.33456 -0.00072 0.00000 0.01471 0.01482 -2.31973 D14 1.29867 0.00092 0.00000 0.05088 0.05098 1.34965 D15 -0.46249 0.00002 0.00000 0.00934 0.00928 -0.45321 D16 -3.07782 0.00037 0.00000 -0.00594 -0.00592 -3.08374 D17 -1.14414 -0.00047 0.00000 -0.00913 -0.00908 -1.15322 D18 1.26317 -0.00107 0.00000 -0.00390 -0.00379 1.25938 D19 1.26659 -0.00062 0.00000 -0.00002 -0.00046 1.26613 D20 -3.08291 -0.00146 0.00000 -0.00320 -0.00362 -3.08653 D21 -0.67560 -0.00207 0.00000 0.00203 0.00167 -0.67393 D22 -1.16445 -0.00033 0.00000 -0.00300 -0.00294 -1.16740 D23 0.76923 -0.00117 0.00000 -0.00619 -0.00611 0.76312 D24 -3.10665 -0.00177 0.00000 -0.00096 -0.00081 -3.10746 D25 1.30783 0.00068 0.00000 0.05971 0.05879 1.36662 D26 -2.32610 0.00019 0.00000 -0.00977 -0.01045 -2.33655 D27 -1.42808 -0.00049 0.00000 -0.03363 -0.03331 -1.46139 D28 0.06237 -0.00077 0.00000 -0.05094 -0.05051 0.01187 D29 2.26305 0.00081 0.00000 -0.00975 -0.00983 2.25322 D30 -1.35061 -0.00082 0.00000 -0.04416 -0.04446 -1.39506 D31 0.37469 0.00000 0.00000 -0.00373 -0.00378 0.37091 D32 -1.35659 -0.00066 0.00000 -0.03324 -0.03250 -1.38909 D33 2.25130 0.00080 0.00000 -0.00156 -0.00103 2.25028 D34 0.47147 0.00016 0.00000 -0.01615 -0.01541 0.45606 D35 1.03664 -0.00098 0.00000 -0.01893 -0.01868 1.01797 D36 -3.12382 -0.00040 0.00000 -0.01014 -0.01017 -3.13399 D37 -1.09330 -0.00044 0.00000 -0.00931 -0.00942 -1.10273 D38 -3.09402 -0.00064 0.00000 -0.02002 -0.01972 -3.11373 D39 -0.97130 -0.00006 0.00000 -0.01123 -0.01121 -0.98251 D40 1.05923 -0.00010 0.00000 -0.01040 -0.01046 1.04876 D41 -1.06916 -0.00076 0.00000 -0.02113 -0.02046 -1.08962 D42 1.05356 -0.00018 0.00000 -0.01234 -0.01196 1.04161 D43 3.08409 -0.00022 0.00000 -0.01151 -0.01121 3.07288 D44 -0.79947 0.00032 0.00000 -0.00744 -0.00745 -0.80693 D45 1.43180 0.00079 0.00000 0.02224 0.02197 1.45377 D46 0.01724 0.00061 0.00000 0.03313 0.03259 0.04983 D47 -0.51568 0.00017 0.00000 0.01193 0.01188 -0.50380 D48 0.46075 0.00042 0.00000 -0.00988 -0.00943 0.45132 D49 -1.85508 -0.00017 0.00000 -0.02404 -0.02411 -1.87919 D50 -0.87864 0.00008 0.00000 -0.04585 -0.04543 -0.92407 D51 0.86284 0.00043 0.00000 0.01873 0.01885 0.88169 D52 1.83927 0.00068 0.00000 -0.00308 -0.00247 1.83681 D53 -0.45732 -0.00017 0.00000 0.00883 0.00882 -0.44850 D54 -2.27490 -0.00114 0.00000 -0.00822 -0.00823 -2.28314 D55 1.40382 -0.00042 0.00000 -0.01953 -0.01958 1.38424 D56 1.42802 0.00063 0.00000 0.06673 0.06687 1.49490 D57 -0.38956 -0.00034 0.00000 0.04967 0.04982 -0.33974 D58 -2.99402 0.00039 0.00000 0.03836 0.03847 -2.95555 D59 -1.27478 -0.00047 0.00000 0.01985 0.02003 -1.25475 D60 -3.09236 -0.00144 0.00000 0.00279 0.00297 -3.08939 D61 0.58637 -0.00071 0.00000 -0.00852 -0.00837 0.57800 D62 2.29128 -0.00076 0.00000 0.02192 0.02192 2.31320 D63 -1.38655 -0.00120 0.00000 -0.03149 -0.03133 -1.41788 D64 0.39109 -0.00070 0.00000 -0.02243 -0.02249 0.36860 D65 2.99645 -0.00114 0.00000 -0.07584 -0.07574 2.92071 D66 3.09468 -0.00015 0.00000 0.02244 0.02226 3.11693 D67 -0.58315 -0.00059 0.00000 -0.03097 -0.03100 -0.61414 D68 0.36918 0.00011 0.00000 -0.00088 -0.00080 0.36838 D69 2.21135 0.00079 0.00000 0.00466 0.00466 2.21601 D70 -1.44292 -0.00002 0.00000 0.01439 0.01447 -1.42845 Item Value Threshold Converged? Maximum Force 0.003355 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.096123 0.001800 NO RMS Displacement 0.018896 0.001200 NO Predicted change in Energy=-1.188779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771429 -1.301020 -0.556082 2 1 0 -0.903332 -1.493995 -1.605615 3 6 0 -1.027695 -0.023591 -0.078545 4 1 0 -1.625741 0.649045 -0.666508 5 1 0 -1.136024 0.104829 0.980945 6 6 0 0.001783 -2.181539 0.173709 7 1 0 0.231857 -3.155341 -0.219276 8 1 0 -0.036710 -2.133827 1.245811 9 6 0 1.585505 -0.066410 0.510848 10 1 0 1.661550 0.041650 1.576547 11 6 0 1.858689 -1.309432 -0.026662 12 1 0 2.425448 -2.024474 0.543994 13 1 0 1.960363 -1.407556 -1.091293 14 6 0 0.802306 0.851668 -0.182723 15 1 0 0.588209 1.802708 0.272065 16 1 0 0.875787 0.889561 -1.253770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075248 0.000000 3 C 1.387639 2.123559 0.000000 4 H 2.131853 2.448759 1.075081 0.000000 5 H 2.114662 3.049702 1.072728 1.802802 0.000000 6 C 1.380495 2.111385 2.404205 3.371499 2.678379 7 H 2.135071 2.443493 3.378482 4.257234 3.733677 8 H 2.116648 3.048122 2.681243 3.731804 2.508032 9 C 2.866660 3.565350 2.679185 3.494302 2.767135 10 H 3.502893 4.366118 3.158422 4.025731 2.860971 11 C 2.682886 3.186835 3.160269 4.047998 3.461750 12 H 3.457395 3.997875 4.039219 5.002515 4.172403 13 H 2.785765 2.910798 3.445216 4.155742 4.021081 14 C 2.692602 3.230473 2.031215 2.484052 2.380969 15 H 3.488205 4.076596 2.463624 2.667102 2.521564 16 H 2.828204 2.995063 2.416247 2.580769 3.107594 6 7 8 9 10 6 C 0.000000 7 H 1.075018 0.000000 8 H 1.073853 1.806129 0.000000 9 C 2.663759 3.450644 2.728730 0.000000 10 H 3.108915 3.935703 2.779599 1.073860 0.000000 11 C 2.061267 2.468008 2.427211 1.381539 2.105841 12 H 2.456814 2.583270 2.562563 2.130872 2.432812 13 H 2.456688 2.608236 3.158770 2.122745 3.050714 14 C 3.157250 4.047576 3.414357 1.391872 2.118835 15 H 4.028374 4.995064 4.103049 2.131952 2.440300 16 H 3.497605 4.224460 4.027584 2.128722 3.057299 11 12 13 14 15 11 C 0.000000 12 H 1.076173 0.000000 13 H 1.073966 1.808606 0.000000 14 C 2.410530 3.381553 2.696422 0.000000 15 H 3.374726 4.254024 3.747979 1.075707 0.000000 16 H 2.703232 3.758325 2.545477 1.074234 1.801308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407801 0.033832 -0.289172 2 1 0 1.793127 0.067543 -1.292439 3 6 0 1.007096 -1.190158 0.227378 4 1 0 1.355992 -2.096661 -0.233405 5 1 0 0.860658 -1.264918 1.287431 6 6 0 0.966727 1.213200 0.276790 7 1 0 1.246515 2.158390 -0.152160 8 1 0 0.790410 1.241665 1.335687 9 6 0 -1.398327 -0.012278 0.295003 10 1 0 -1.700827 0.008865 1.325159 11 6 0 -1.016634 1.182730 -0.283719 12 1 0 -1.316655 2.113134 0.166264 13 1 0 -0.876266 1.226873 -1.347557 14 6 0 -0.970793 -1.226842 -0.233539 15 1 0 -1.266041 -2.139706 0.252933 16 1 0 -0.862130 -1.318089 -1.298361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936851 4.0105711 2.4725376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7220111937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.000243 -0.002111 -0.021114 Ang= 2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618596083 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0016 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 -0.001144967 -0.005133672 -0.004540482 2 1 -0.000520709 0.000462938 -0.000580360 3 6 0.004858505 0.004991326 0.002563458 4 1 0.000554640 0.000617302 -0.000401809 5 1 -0.002084089 0.000916825 0.001194656 6 6 -0.000158120 -0.001013469 -0.001335554 7 1 -0.001539467 -0.000271845 -0.000512098 8 1 0.001554487 -0.000696179 0.000090636 9 6 0.000454908 -0.000554124 -0.000352610 10 1 0.002542820 0.002022834 0.001450407 11 6 0.001224543 0.000759245 0.003662110 12 1 0.000651145 0.001067591 -0.000530872 13 1 -0.001390665 -0.001299580 0.000102507 14 6 -0.005040050 -0.001705292 -0.000610645 15 1 -0.000287760 -0.000060069 0.000107195 16 1 0.000324780 -0.000103830 -0.000306539 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133672 RMS 0.001954498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005735863 RMS 0.001035874 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08359 -0.00132 0.00549 0.00996 0.01350 Eigenvalues --- 0.01375 0.01566 0.01701 0.01946 0.02029 Eigenvalues --- 0.02068 0.02385 0.02578 0.02953 0.03241 Eigenvalues --- 0.03634 0.03949 0.04898 0.05269 0.05971 Eigenvalues --- 0.06257 0.06839 0.07909 0.08800 0.09668 Eigenvalues --- 0.13786 0.15706 0.19170 0.29165 0.30959 Eigenvalues --- 0.32594 0.33677 0.36552 0.37726 0.38267 Eigenvalues --- 0.39196 0.39584 0.39803 0.39917 0.40054 Eigenvalues --- 0.45577 0.54171 Eigenvectors required to have negative eigenvalues: R10 D60 D21 D10 D24 1 0.36638 0.21561 0.21512 0.18168 0.17645 D51 D62 R11 R3 D29 1 -0.17511 0.17112 0.16230 -0.15778 -0.15654 RFO step: Lambda0=2.253875099D-04 Lambda=-5.37993958D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02754113 RMS(Int)= 0.00075813 Iteration 2 RMS(Cart)= 0.00063848 RMS(Int)= 0.00046713 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00046713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 0.00055 0.00000 0.00072 0.00072 2.03264 R2 2.62226 0.00574 0.00000 0.01286 0.01249 2.63475 R3 2.60876 0.00134 0.00000 0.01188 0.01141 2.62017 R4 5.41720 -0.00111 0.00000 0.03921 0.03959 5.45679 R5 2.03161 0.00030 0.00000 0.00260 0.00260 2.03421 R6 2.02716 0.00125 0.00000 0.00279 0.00256 2.02973 R7 5.40645 -0.00113 0.00000 0.13092 0.13085 5.53730 R8 2.03149 -0.00053 0.00000 0.00138 0.00133 2.03282 R9 2.02929 0.00058 0.00000 -0.00352 -0.00394 2.02535 R10 3.89523 -0.00061 0.00000 -0.05283 -0.05242 3.84281 R11 4.88167 0.00124 0.00000 0.07181 0.07182 4.95350 R12 5.25268 0.00128 0.00000 0.17401 0.17342 5.42610 R13 2.02930 0.00155 0.00000 0.00615 0.00695 2.03625 R14 2.61073 -0.00030 0.00000 0.00928 0.00993 2.62066 R15 2.63026 0.00199 0.00000 0.00355 0.00355 2.63381 R16 2.03367 -0.00096 0.00000 -0.00259 -0.00249 2.03119 R17 2.02950 -0.00011 0.00000 -0.00069 -0.00069 2.02881 R18 2.03279 0.00005 0.00000 0.00039 0.00039 2.03318 R19 2.03001 0.00032 0.00000 0.00086 0.00086 2.03087 A1 2.06971 0.00066 0.00000 0.00935 0.00948 2.07919 A2 2.06036 0.00049 0.00000 0.00786 0.00794 2.06830 A3 2.14294 0.00026 0.00000 0.00612 0.00601 2.14895 A4 2.10445 -0.00146 0.00000 -0.02032 -0.02057 2.08388 A5 1.18886 -0.00186 0.00000 -0.01959 -0.01968 1.16918 A6 1.17823 0.00013 0.00000 -0.00334 -0.00336 1.17487 A7 2.08345 -0.00039 0.00000 0.00481 0.00515 2.08860 A8 2.05867 0.00054 0.00000 0.00058 -0.00018 2.05848 A9 1.99224 -0.00052 0.00000 -0.01001 -0.00963 1.98261 A10 1.67521 -0.00108 0.00000 -0.01634 -0.01731 1.65790 A11 2.09948 -0.00027 0.00000 -0.00938 -0.00979 2.08969 A12 2.07073 0.00082 0.00000 0.03166 0.03182 2.10255 A13 1.75516 -0.00062 0.00000 0.01142 0.01158 1.76674 A14 1.99642 -0.00019 0.00000 -0.02454 -0.02424 1.97218 A15 1.72634 0.00069 0.00000 0.02285 0.02306 1.74941 A16 1.68157 -0.00078 0.00000 -0.03147 -0.03172 1.64984 A17 1.24208 -0.00054 0.00000 -0.02198 -0.02203 1.22005 A18 1.70285 0.00060 0.00000 0.00006 -0.00096 1.70188 A19 2.06113 0.00177 0.00000 0.08196 0.08175 2.14288 A20 1.19208 0.00006 0.00000 -0.01961 -0.01953 1.17255 A21 1.19821 -0.00277 0.00000 -0.03506 -0.03547 1.16274 A22 2.05177 0.00023 0.00000 0.00893 0.00944 2.06122 A23 2.05781 0.00131 0.00000 0.02097 0.02149 2.07930 A24 2.10698 -0.00179 0.00000 -0.02160 -0.02279 2.08419 A25 0.92113 0.00112 0.00000 -0.02016 -0.02001 0.90112 A26 1.29364 -0.00077 0.00000 -0.05714 -0.05711 1.23653 A27 1.32832 -0.00137 0.00000 -0.07365 -0.07265 1.25567 A28 1.73627 0.00011 0.00000 0.03334 0.03337 1.76964 A29 1.71304 0.00063 0.00000 0.04151 0.04179 1.75484 A30 1.71428 -0.00135 0.00000 -0.06328 -0.06342 1.65086 A31 2.08937 0.00006 0.00000 -0.01012 -0.01160 2.07777 A32 2.07900 0.00042 0.00000 0.00523 0.00572 2.08472 A33 1.99884 -0.00019 0.00000 -0.00190 -0.00109 1.99775 A34 1.25243 -0.00036 0.00000 -0.03644 -0.03627 1.21616 A35 2.07656 0.00025 0.00000 -0.00431 -0.00444 2.07212 A36 2.07327 -0.00044 0.00000 -0.00576 -0.00590 2.06738 A37 1.98663 0.00018 0.00000 -0.00545 -0.00561 1.98102 D1 0.32786 0.00010 0.00000 -0.00852 -0.00840 0.31946 D2 2.87794 -0.00074 0.00000 -0.02014 -0.01995 2.85800 D3 3.13303 -0.00087 0.00000 -0.01729 -0.01711 3.11592 D4 -0.60007 -0.00171 0.00000 -0.02892 -0.02866 -0.62873 D5 2.36052 -0.00047 0.00000 -0.01113 -0.01129 2.34923 D6 -1.37258 -0.00131 0.00000 -0.02275 -0.02285 -1.39543 D7 -0.28956 -0.00011 0.00000 -0.01825 -0.01815 -0.30771 D8 -2.90336 -0.00082 0.00000 -0.00650 -0.00642 -2.90978 D9 1.57697 0.00021 0.00000 0.01368 0.01389 1.59086 D10 -3.09649 0.00082 0.00000 -0.00985 -0.00983 -3.10632 D11 0.57290 0.00011 0.00000 0.00191 0.00190 0.57480 D12 -1.22996 0.00114 0.00000 0.02209 0.02222 -1.20774 D13 -2.31973 -0.00037 0.00000 -0.02244 -0.02219 -2.34192 D14 1.34965 -0.00108 0.00000 -0.01068 -0.01046 1.33919 D15 -0.45321 -0.00005 0.00000 0.00950 0.00986 -0.44335 D16 -3.08374 -0.00035 0.00000 -0.01971 -0.02016 -3.10390 D17 -1.15322 -0.00046 0.00000 -0.03602 -0.03632 -1.18954 D18 1.25938 -0.00032 0.00000 -0.01171 -0.01113 1.24825 D19 1.26613 -0.00010 0.00000 -0.01933 -0.01987 1.24626 D20 -3.08653 -0.00021 0.00000 -0.03564 -0.03603 -3.12256 D21 -0.67393 -0.00007 0.00000 -0.01133 -0.01084 -0.68477 D22 -1.16740 0.00025 0.00000 -0.01328 -0.01361 -1.18101 D23 0.76312 0.00014 0.00000 -0.02960 -0.02977 0.73335 D24 -3.10746 0.00028 0.00000 -0.00529 -0.00458 -3.11204 D25 1.36662 0.00141 0.00000 0.05087 0.05067 1.41730 D26 -2.33655 0.00063 0.00000 0.04451 0.04446 -2.29209 D27 -1.46139 0.00040 0.00000 -0.01061 -0.01096 -1.47235 D28 0.01187 -0.00100 0.00000 -0.05812 -0.05743 -0.04556 D29 2.25322 -0.00067 0.00000 0.02201 0.02171 2.27494 D30 -1.39506 0.00030 0.00000 0.02659 0.02659 -1.36847 D31 0.37091 -0.00028 0.00000 -0.00369 -0.00406 0.36686 D32 -1.38909 0.00106 0.00000 0.00879 0.00855 -1.38054 D33 2.25028 0.00044 0.00000 0.01668 0.01671 2.26699 D34 0.45606 0.00009 0.00000 0.01185 0.01090 0.46696 D35 1.01797 0.00013 0.00000 -0.01885 -0.01944 0.99852 D36 -3.13399 0.00040 0.00000 -0.00843 -0.00788 3.14131 D37 -1.10273 0.00004 0.00000 -0.01540 -0.01553 -1.11826 D38 -3.11373 -0.00013 0.00000 -0.01783 -0.01825 -3.13198 D39 -0.98251 0.00015 0.00000 -0.00741 -0.00669 -0.98919 D40 1.04876 -0.00022 0.00000 -0.01438 -0.01434 1.03442 D41 -1.08962 -0.00036 0.00000 -0.04578 -0.04631 -1.13593 D42 1.04161 -0.00009 0.00000 -0.03535 -0.03475 1.00686 D43 3.07288 -0.00046 0.00000 -0.04233 -0.04240 3.03047 D44 -0.80693 0.00042 0.00000 0.01394 0.01443 -0.79250 D45 1.45377 -0.00009 0.00000 -0.02248 -0.02203 1.43174 D46 0.04983 0.00003 0.00000 -0.00653 -0.00584 0.04399 D47 -0.50380 -0.00105 0.00000 0.01696 0.01649 -0.48731 D48 0.45132 0.00043 0.00000 0.01449 0.01598 0.46730 D49 -1.87919 -0.00198 0.00000 0.00183 0.00112 -1.87807 D50 -0.92407 -0.00050 0.00000 -0.00064 0.00062 -0.92345 D51 0.88169 -0.00305 0.00000 0.01961 0.01936 0.90105 D52 1.83681 -0.00157 0.00000 0.01714 0.01886 1.85566 D53 -0.44850 -0.00043 0.00000 0.00416 0.00450 -0.44400 D54 -2.28314 -0.00127 0.00000 -0.06343 -0.06315 -2.34629 D55 1.38424 -0.00182 0.00000 -0.04869 -0.04849 1.33576 D56 1.49490 0.00158 0.00000 0.08847 0.08882 1.58372 D57 -0.33974 0.00074 0.00000 0.02088 0.02117 -0.31857 D58 -2.95555 0.00019 0.00000 0.03562 0.03583 -2.91971 D59 -1.25475 0.00197 0.00000 0.06021 0.06039 -1.19436 D60 -3.08939 0.00112 0.00000 -0.00738 -0.00726 -3.09664 D61 0.57800 0.00057 0.00000 0.00736 0.00740 0.58540 D62 2.31320 0.00046 0.00000 0.04099 0.04093 2.35413 D63 -1.41788 0.00050 0.00000 0.01099 0.01098 -1.40690 D64 0.36860 -0.00015 0.00000 -0.03435 -0.03450 0.33410 D65 2.92071 -0.00011 0.00000 -0.06435 -0.06445 2.85626 D66 3.11693 -0.00077 0.00000 -0.00866 -0.00853 3.10840 D67 -0.61414 -0.00073 0.00000 -0.03866 -0.03848 -0.65262 D68 0.36838 -0.00023 0.00000 -0.00026 -0.00028 0.36810 D69 2.21601 0.00032 0.00000 0.06268 0.06260 2.27861 D70 -1.42845 0.00102 0.00000 0.05078 0.05081 -1.37765 Item Value Threshold Converged? Maximum Force 0.005736 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.128747 0.001800 NO RMS Displacement 0.027708 0.001200 NO Predicted change in Energy=-1.947292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771051 -1.295521 -0.579369 2 1 0 -0.902226 -1.476051 -1.631593 3 6 0 -1.013055 -0.018622 -0.074497 4 1 0 -1.596243 0.679980 -0.649484 5 1 0 -1.138956 0.087407 0.986901 6 6 0 0.006467 -2.180464 0.151944 7 1 0 0.223666 -3.155438 -0.247336 8 1 0 -0.009981 -2.160925 1.223406 9 6 0 1.589353 -0.052815 0.526286 10 1 0 1.729680 0.094740 1.584407 11 6 0 1.839577 -1.312745 0.003639 12 1 0 2.431889 -2.005742 0.573058 13 1 0 1.908348 -1.438653 -1.060334 14 6 0 0.777672 0.832660 -0.180579 15 1 0 0.565689 1.795724 0.249724 16 1 0 0.849737 0.848744 -1.252729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075627 0.000000 3 C 1.394250 2.135634 0.000000 4 H 2.142070 2.468738 1.076458 0.000000 5 H 2.121566 3.058913 1.074085 1.799447 0.000000 6 C 1.386534 2.122009 2.400888 3.375367 2.674394 7 H 2.135181 2.450335 3.376236 4.264296 3.727750 8 H 2.139661 3.068578 2.698180 3.754289 2.526958 9 C 2.887611 3.590266 2.671074 3.473822 2.770469 10 H 3.587256 4.442631 3.207399 4.049017 2.930212 11 C 2.674990 3.196582 3.133427 4.025218 3.434951 12 H 3.477258 4.032044 4.029344 4.993351 4.159744 13 H 2.725984 2.868285 3.394548 4.115769 3.975687 14 C 2.662092 3.202756 1.985608 2.424594 2.364715 15 H 3.468439 4.049523 2.426809 2.593725 2.523409 16 H 2.770964 2.935572 2.368659 2.524917 3.090384 6 7 8 9 10 6 C 0.000000 7 H 1.075720 0.000000 8 H 1.071767 1.790734 0.000000 9 C 2.678162 3.477048 2.736416 0.000000 10 H 3.193426 4.023309 2.871371 1.077536 0.000000 11 C 2.033525 2.463671 2.372363 1.386794 2.119415 12 H 2.467901 2.621277 2.531751 2.127435 2.434738 13 H 2.374248 2.538990 3.068734 2.130650 3.062331 14 C 3.127978 4.026947 3.398989 1.393754 2.136824 15 H 4.016511 4.987790 4.115158 2.131072 2.455524 16 H 3.443880 4.175674 3.991048 2.127142 3.064663 11 12 13 14 15 11 C 0.000000 12 H 1.074857 0.000000 13 H 1.073602 1.806559 0.000000 14 C 2.400904 3.370598 2.685379 0.000000 15 H 3.368372 4.247163 3.739008 1.075913 0.000000 16 H 2.688917 3.739625 2.527816 1.074690 1.798561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414396 0.026155 -0.281041 2 1 0 1.817169 0.047432 -1.278184 3 6 0 0.982554 -1.188209 0.250717 4 1 0 1.313904 -2.111709 -0.192135 5 1 0 0.836513 -1.248926 1.313094 6 6 0 0.959866 1.212454 0.274452 7 1 0 1.263752 2.152104 -0.152029 8 1 0 0.752141 1.276600 1.323937 9 6 0 -1.418646 -0.018491 0.275895 10 1 0 -1.816609 -0.005627 1.277165 11 6 0 -0.997744 1.182493 -0.275172 12 1 0 -1.338423 2.104281 0.160215 13 1 0 -0.792312 1.237068 -1.327522 14 6 0 -0.939086 -1.217545 -0.248360 15 1 0 -1.248687 -2.141671 0.207411 16 1 0 -0.795481 -1.290691 -1.310897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183552 4.0477542 2.4880712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1866720680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000251 0.008276 0.000593 Ang= 0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619129516 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0016 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 0.001929553 -0.005501679 0.005587964 2 1 -0.000075379 0.000517685 0.000311940 3 6 0.004888013 0.005808289 0.000938619 4 1 -0.000712218 -0.001407586 -0.000373558 5 1 -0.001602379 0.000046182 0.000259395 6 6 -0.004411024 -0.002984117 -0.003348569 7 1 0.000034708 0.000284459 -0.001699725 8 1 -0.003390178 0.001447237 0.001121139 9 6 0.001312439 -0.008059684 -0.002305354 10 1 -0.000297705 0.001097496 -0.001749352 11 6 0.004688864 0.005510868 0.001748451 12 1 0.000127238 -0.001257351 -0.000248133 13 1 0.002180001 0.000867162 0.000419023 14 6 -0.006178199 0.002490121 -0.000689255 15 1 0.000447064 0.000706390 -0.000129008 16 1 0.001059203 0.000434529 0.000156422 ------------------------------------------------------------------- Cartesian Forces: Max 0.008059684 RMS 0.002786689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005363317 RMS 0.001058185 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08198 0.00198 0.00613 0.01048 0.01354 Eigenvalues --- 0.01375 0.01592 0.01748 0.01990 0.02057 Eigenvalues --- 0.02086 0.02393 0.02565 0.03085 0.03394 Eigenvalues --- 0.03759 0.04386 0.04867 0.05441 0.06024 Eigenvalues --- 0.06224 0.06866 0.07842 0.08754 0.09692 Eigenvalues --- 0.13776 0.15731 0.19198 0.28810 0.30910 Eigenvalues --- 0.32466 0.33642 0.36479 0.37692 0.38077 Eigenvalues --- 0.39209 0.39586 0.39805 0.39913 0.40054 Eigenvalues --- 0.45488 0.54202 Eigenvectors required to have negative eigenvalues: R10 D21 D60 R12 D62 1 0.34984 0.21589 0.21096 0.19621 0.18517 R11 D24 D10 D51 D57 1 0.17895 0.17893 0.17732 -0.17490 0.16060 RFO step: Lambda0=5.638716941D-04 Lambda=-1.55927256D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03169978 RMS(Int)= 0.00083848 Iteration 2 RMS(Cart)= 0.00074082 RMS(Int)= 0.00050638 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00050638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 -0.00038 0.00000 -0.00023 -0.00023 2.03241 R2 2.63475 0.00307 0.00000 0.00198 0.00223 2.63698 R3 2.62017 -0.00402 0.00000 -0.00309 -0.00309 2.61708 R4 5.45679 -0.00207 0.00000 -0.02101 -0.02074 5.43605 R5 2.03421 -0.00033 0.00000 0.00003 0.00003 2.03424 R6 2.02973 -0.00037 0.00000 0.00807 0.00786 2.03759 R7 5.53730 -0.00111 0.00000 0.01869 0.01922 5.55652 R8 2.03282 -0.00001 0.00000 -0.00266 -0.00248 2.03033 R9 2.02535 0.00127 0.00000 0.00443 0.00479 2.03014 R10 3.84281 0.00339 0.00000 0.00207 0.00148 3.84428 R11 4.95350 0.00180 0.00000 0.12679 0.12669 5.08018 R12 5.42610 0.00067 0.00000 0.14693 0.14635 5.57246 R13 2.03625 -0.00074 0.00000 -0.00851 -0.00866 2.02759 R14 2.62066 -0.00240 0.00000 0.00078 0.00069 2.62135 R15 2.63381 0.00536 0.00000 -0.00157 -0.00157 2.63224 R16 2.03119 0.00035 0.00000 0.00421 0.00460 2.03579 R17 2.02881 -0.00038 0.00000 0.00027 0.00027 2.02908 R18 2.03318 0.00049 0.00000 0.00018 0.00018 2.03336 R19 2.03087 -0.00008 0.00000 0.00047 0.00047 2.03134 A1 2.07919 -0.00069 0.00000 -0.02161 -0.02179 2.05740 A2 2.06830 -0.00044 0.00000 -0.00231 -0.00190 2.06639 A3 2.14895 -0.00080 0.00000 -0.03114 -0.03129 2.11767 A4 2.08388 0.00097 0.00000 0.01579 0.01518 2.09906 A5 1.16918 -0.00018 0.00000 0.00557 0.00568 1.17486 A6 1.17487 0.00101 0.00000 0.00900 0.00824 1.18311 A7 2.08860 -0.00127 0.00000 -0.03174 -0.03169 2.05691 A8 2.05848 -0.00011 0.00000 0.01311 0.01303 2.07151 A9 1.98261 0.00056 0.00000 0.01570 0.01585 1.99845 A10 1.65790 -0.00152 0.00000 -0.03204 -0.03175 1.62615 A11 2.08969 0.00024 0.00000 -0.01546 -0.01621 2.07348 A12 2.10255 -0.00112 0.00000 -0.04313 -0.04387 2.05868 A13 1.76674 -0.00025 0.00000 0.02119 0.02133 1.78807 A14 1.97218 0.00100 0.00000 0.01915 0.01714 1.98932 A15 1.74941 -0.00017 0.00000 0.02467 0.02481 1.77422 A16 1.64984 0.00020 0.00000 0.03268 0.03305 1.68289 A17 1.22005 0.00036 0.00000 -0.03492 -0.03498 1.18507 A18 1.70188 -0.00070 0.00000 -0.05482 -0.05485 1.64703 A19 2.14288 -0.00068 0.00000 0.00389 0.00369 2.14657 A20 1.17255 0.00070 0.00000 0.02282 0.02255 1.19510 A21 1.16274 0.00081 0.00000 0.01746 0.01761 1.18036 A22 2.06122 0.00011 0.00000 -0.00380 -0.00401 2.05721 A23 2.07930 -0.00131 0.00000 -0.00203 -0.00234 2.07696 A24 2.08419 0.00133 0.00000 0.02150 0.02092 2.10511 A25 0.90112 0.00020 0.00000 -0.00827 -0.00866 0.89245 A26 1.23653 0.00103 0.00000 0.01963 0.01933 1.25587 A27 1.25567 0.00037 0.00000 -0.01867 -0.01920 1.23647 A28 1.76964 -0.00047 0.00000 0.00122 0.00060 1.77024 A29 1.75484 -0.00054 0.00000 0.02452 0.02487 1.77971 A30 1.65086 0.00071 0.00000 0.01529 0.01531 1.66617 A31 2.07777 0.00143 0.00000 0.00590 0.00563 2.08339 A32 2.08472 -0.00071 0.00000 -0.01030 -0.01041 2.07431 A33 1.99775 -0.00060 0.00000 -0.01709 -0.01742 1.98033 A34 1.21616 0.00055 0.00000 -0.03697 -0.03716 1.17900 A35 2.07212 0.00010 0.00000 0.00528 0.00527 2.07739 A36 2.06738 -0.00082 0.00000 -0.00495 -0.00497 2.06241 A37 1.98102 0.00008 0.00000 0.00589 0.00587 1.98689 D1 0.31946 0.00069 0.00000 0.00182 0.00185 0.32131 D2 2.85800 -0.00056 0.00000 0.00219 0.00234 2.86034 D3 3.11592 0.00010 0.00000 -0.02479 -0.02489 3.09103 D4 -0.62873 -0.00115 0.00000 -0.02442 -0.02439 -0.65312 D5 2.34923 -0.00018 0.00000 -0.02778 -0.02754 2.32169 D6 -1.39543 -0.00143 0.00000 -0.02742 -0.02704 -1.42247 D7 -0.30771 0.00057 0.00000 -0.04874 -0.04805 -0.35576 D8 -2.90978 0.00000 0.00000 0.02819 0.02738 -2.88240 D9 1.59086 0.00029 0.00000 -0.01067 -0.01028 1.58058 D10 -3.10632 0.00120 0.00000 -0.01846 -0.01728 -3.12360 D11 0.57480 0.00063 0.00000 0.05847 0.05815 0.63295 D12 -1.20774 0.00093 0.00000 0.01961 0.02048 -1.18726 D13 -2.34192 0.00100 0.00000 -0.01682 -0.01562 -2.35755 D14 1.33919 0.00043 0.00000 0.06011 0.05981 1.39900 D15 -0.44335 0.00072 0.00000 0.02126 0.02215 -0.42120 D16 -3.10390 -0.00080 0.00000 -0.06776 -0.06761 3.11168 D17 -1.18954 -0.00015 0.00000 -0.06103 -0.06100 -1.25054 D18 1.24825 0.00020 0.00000 -0.07362 -0.07338 1.17487 D19 1.24626 -0.00003 0.00000 -0.05100 -0.05111 1.19515 D20 -3.12256 0.00062 0.00000 -0.04427 -0.04451 3.11611 D21 -0.68477 0.00097 0.00000 -0.05686 -0.05688 -0.74166 D22 -1.18101 -0.00062 0.00000 -0.05928 -0.05917 -1.24018 D23 0.73335 0.00003 0.00000 -0.05255 -0.05256 0.68079 D24 -3.11204 0.00038 0.00000 -0.06514 -0.06494 3.10620 D25 1.41730 0.00022 0.00000 0.01653 0.01649 1.43378 D26 -2.29209 -0.00156 0.00000 0.00096 0.00108 -2.29101 D27 -1.47235 0.00017 0.00000 0.00728 0.00814 -1.46421 D28 -0.04556 -0.00017 0.00000 -0.02970 -0.02953 -0.07510 D29 2.27494 -0.00047 0.00000 0.04413 0.04343 2.31837 D30 -1.36847 -0.00055 0.00000 -0.04474 -0.04642 -1.41489 D31 0.36686 -0.00015 0.00000 0.00791 0.00754 0.37439 D32 -1.38054 -0.00012 0.00000 -0.03174 -0.02982 -1.41035 D33 2.26699 -0.00049 0.00000 0.04884 0.05058 2.31757 D34 0.46696 -0.00057 0.00000 0.00337 0.00375 0.47071 D35 0.99852 -0.00103 0.00000 -0.06970 -0.06985 0.92867 D36 3.14131 0.00016 0.00000 -0.05410 -0.05428 3.08703 D37 -1.11826 -0.00039 0.00000 -0.06357 -0.06353 -1.18179 D38 -3.13198 -0.00091 0.00000 -0.07022 -0.07021 3.08100 D39 -0.98919 0.00027 0.00000 -0.05461 -0.05464 -1.04383 D40 1.03442 -0.00027 0.00000 -0.06409 -0.06389 0.97053 D41 -1.13593 0.00014 0.00000 -0.03868 -0.03897 -1.17490 D42 1.00686 0.00132 0.00000 -0.02308 -0.02340 0.98346 D43 3.03047 0.00078 0.00000 -0.03256 -0.03265 2.99782 D44 -0.79250 -0.00014 0.00000 -0.02870 -0.02846 -0.82095 D45 1.43174 0.00113 0.00000 0.04666 0.04753 1.47927 D46 0.04399 0.00011 0.00000 0.00593 0.00614 0.05013 D47 -0.48731 -0.00053 0.00000 0.02387 0.02434 -0.46297 D48 0.46730 -0.00055 0.00000 0.01565 0.01505 0.48235 D49 -1.87807 -0.00118 0.00000 -0.00449 -0.00353 -1.88160 D50 -0.92345 -0.00120 0.00000 -0.01271 -0.01283 -0.93628 D51 0.90105 -0.00053 0.00000 0.04668 0.04714 0.94819 D52 1.85566 -0.00054 0.00000 0.03845 0.03785 1.89351 D53 -0.44400 0.00098 0.00000 0.02666 0.02734 -0.41666 D54 -2.34629 0.00137 0.00000 -0.00628 -0.00573 -2.35202 D55 1.33576 0.00130 0.00000 0.04231 0.04252 1.37828 D56 1.58372 0.00044 0.00000 0.04077 0.04115 1.62487 D57 -0.31857 0.00083 0.00000 0.00784 0.00807 -0.31050 D58 -2.91971 0.00076 0.00000 0.05643 0.05633 -2.86339 D59 -1.19436 0.00034 0.00000 -0.00551 -0.00532 -1.19968 D60 -3.09664 0.00074 0.00000 -0.03844 -0.03840 -3.13504 D61 0.58540 0.00066 0.00000 0.01014 0.00986 0.59525 D62 2.35413 0.00016 0.00000 -0.03573 -0.03588 2.31825 D63 -1.40690 -0.00091 0.00000 -0.02311 -0.02326 -1.43015 D64 0.33410 0.00035 0.00000 -0.04784 -0.04790 0.28621 D65 2.85626 -0.00072 0.00000 -0.03523 -0.03527 2.82099 D66 3.10840 0.00075 0.00000 -0.00138 -0.00118 3.10722 D67 -0.65262 -0.00032 0.00000 0.01124 0.01144 -0.64118 D68 0.36810 -0.00028 0.00000 0.00703 0.00667 0.37477 D69 2.27861 -0.00064 0.00000 0.02689 0.02634 2.30495 D70 -1.37765 -0.00065 0.00000 -0.01780 -0.01785 -1.39549 Item Value Threshold Converged? Maximum Force 0.005363 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.109066 0.001800 NO RMS Displacement 0.031793 0.001200 NO Predicted change in Energy=-6.162951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783197 -1.292353 -0.557074 2 1 0 -0.911590 -1.429815 -1.616001 3 6 0 -1.034355 -0.025643 -0.028306 4 1 0 -1.620279 0.658341 -0.617933 5 1 0 -1.169340 0.073164 1.036883 6 6 0 0.014689 -2.190637 0.131698 7 1 0 0.206253 -3.153395 -0.305051 8 1 0 -0.050531 -2.202797 1.203949 9 6 0 1.579242 -0.049028 0.514401 10 1 0 1.723071 0.125456 1.563257 11 6 0 1.849529 -1.318612 0.025203 12 1 0 2.451838 -1.993225 0.610593 13 1 0 1.964820 -1.452019 -1.033965 14 6 0 0.796950 0.841403 -0.217296 15 1 0 0.576806 1.808160 0.200685 16 1 0 0.896659 0.843275 -1.287598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075503 0.000000 3 C 1.395432 2.123098 0.000000 4 H 2.123586 2.420490 1.076476 0.000000 5 H 2.134114 3.059931 1.078245 1.812234 0.000000 6 C 1.384898 2.119268 2.411078 3.369235 2.710366 7 H 2.122735 2.436984 3.376171 4.238330 3.755493 8 H 2.113506 3.048121 2.688189 3.737575 2.541582 9 C 2.876636 3.556604 2.669451 3.466913 2.800469 10 H 3.575943 4.412255 3.187367 4.027350 2.940383 11 C 2.696476 3.213985 3.160921 4.044939 3.474782 12 H 3.510002 4.072812 4.053777 5.012206 4.191016 13 H 2.793657 2.934791 3.470007 4.180866 4.054326 14 C 2.676795 3.167636 2.034985 2.457034 2.455495 15 H 3.469437 4.000019 2.451757 2.611398 2.599705 16 H 2.813626 2.923107 2.463666 2.611058 3.203847 6 7 8 9 10 6 C 0.000000 7 H 1.074406 0.000000 8 H 1.074302 1.801848 0.000000 9 C 2.679697 3.491947 2.787536 0.000000 10 H 3.214377 4.067208 2.948818 1.072955 0.000000 11 C 2.034307 2.485127 2.404466 1.387159 2.113512 12 H 2.491587 2.688318 2.580280 2.133208 2.434641 13 H 2.389003 2.553146 3.103799 2.124733 3.048350 14 C 3.150714 4.039188 3.464869 1.392921 2.130880 15 H 4.038702 5.001011 4.181850 2.133646 2.449902 16 H 3.463654 4.173180 4.047657 2.123517 3.053784 11 12 13 14 15 11 C 0.000000 12 H 1.077292 0.000000 13 H 1.073745 1.798517 0.000000 14 C 2.415035 3.385139 2.700121 0.000000 15 H 3.380432 4.258438 3.752295 1.076007 0.000000 16 H 2.702807 3.750659 2.544342 1.074938 1.802302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412699 0.051254 -0.286831 2 1 0 1.776419 0.044988 -1.298946 3 6 0 1.026171 -1.166097 0.275204 4 1 0 1.380003 -2.069888 -0.190376 5 1 0 0.912819 -1.229250 1.345612 6 6 0 0.938184 1.243041 0.235110 7 1 0 1.237711 2.165899 -0.226369 8 1 0 0.806209 1.309671 1.299191 9 6 0 -1.403015 -0.059410 0.291567 10 1 0 -1.793774 -0.081567 1.290591 11 6 0 -1.039652 1.171218 -0.235437 12 1 0 -1.411191 2.072671 0.222712 13 1 0 -0.895696 1.258573 -1.295896 14 6 0 -0.931449 -1.241059 -0.275496 15 1 0 -1.203597 -2.180416 0.173207 16 1 0 -0.826522 -1.284366 -1.344423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5825504 4.0030771 2.4643993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3501529759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000858 -0.007057 -0.011338 Ang= -1.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618309702 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001120945 0.004873291 0.000177414 2 1 -0.000573576 -0.000351828 -0.000182428 3 6 0.001854782 -0.002670912 -0.007344555 4 1 -0.000862525 0.000755971 0.001983629 5 1 0.003443022 0.001945903 -0.002966726 6 6 -0.004456030 -0.002284923 0.003378253 7 1 0.002389144 -0.000679270 -0.000368392 8 1 0.001697108 -0.000725627 0.000374359 9 6 0.003590378 0.000246001 -0.002591101 10 1 -0.001636025 0.001154289 0.002059288 11 6 0.000828366 0.001147197 -0.001957855 12 1 -0.002350819 0.000209999 0.000591068 13 1 -0.000011710 0.000166516 -0.000665357 14 6 -0.001430456 -0.002301621 0.007555985 15 1 0.001261324 0.000321984 -0.000001260 16 1 -0.004863928 -0.001806969 -0.000042323 ------------------------------------------------------------------- Cartesian Forces: Max 0.007555985 RMS 0.002496958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866038 RMS 0.001437334 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07734 -0.00230 0.00620 0.01083 0.01351 Eigenvalues --- 0.01381 0.01587 0.01751 0.01979 0.02049 Eigenvalues --- 0.02124 0.02408 0.02679 0.03079 0.03448 Eigenvalues --- 0.03795 0.04484 0.04801 0.05690 0.06022 Eigenvalues --- 0.06278 0.07167 0.07914 0.09063 0.09660 Eigenvalues --- 0.13934 0.15919 0.19198 0.28809 0.30900 Eigenvalues --- 0.32287 0.33460 0.36709 0.37584 0.37975 Eigenvalues --- 0.39212 0.39587 0.39814 0.39915 0.40055 Eigenvalues --- 0.45497 0.54304 Eigenvectors required to have negative eigenvalues: R10 R12 R11 D60 D21 1 0.36343 0.24594 0.22479 0.19907 0.19133 D62 D10 D57 R3 D51 1 0.17687 0.17113 0.16861 -0.15961 -0.15835 RFO step: Lambda0=3.046508826D-04 Lambda=-2.70342450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.03483999 RMS(Int)= 0.00187773 Iteration 2 RMS(Cart)= 0.00160336 RMS(Int)= 0.00069032 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00069032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00029 0.00000 0.00236 0.00236 2.03476 R2 2.63698 -0.00383 0.00000 -0.01132 -0.01134 2.62565 R3 2.61708 0.00305 0.00000 0.01293 0.01323 2.63031 R4 5.43605 -0.00100 0.00000 0.00227 0.00224 5.43829 R5 2.03424 -0.00014 0.00000 0.00054 0.00054 2.03478 R6 2.03759 -0.00183 0.00000 0.00375 0.00383 2.04142 R7 5.55652 -0.00165 0.00000 -0.05637 -0.05616 5.50035 R8 2.03033 0.00109 0.00000 0.00683 0.00689 2.03722 R9 2.03014 0.00027 0.00000 -0.00523 -0.00531 2.02482 R10 3.84428 -0.00063 0.00000 -0.07691 -0.07827 3.76601 R11 5.08018 -0.00033 0.00000 0.08563 0.08657 5.16675 R12 5.57246 0.00091 0.00000 0.21706 0.21617 5.78863 R13 2.02759 0.00096 0.00000 0.00948 0.00972 2.03731 R14 2.62135 -0.00037 0.00000 0.01810 0.01926 2.64061 R15 2.63224 -0.00354 0.00000 -0.01685 -0.01685 2.61539 R16 2.03579 -0.00070 0.00000 0.00103 0.00104 2.03683 R17 2.02908 0.00063 0.00000 0.00146 0.00146 2.03054 R18 2.03336 0.00003 0.00000 -0.00035 -0.00035 2.03301 R19 2.03134 -0.00041 0.00000 -0.00239 -0.00239 2.02895 A1 2.05740 -0.00153 0.00000 -0.02344 -0.02322 2.03418 A2 2.06639 0.00079 0.00000 0.00090 0.00109 2.06748 A3 2.11767 0.00085 0.00000 -0.00092 -0.00121 2.11645 A4 2.09906 0.00060 0.00000 0.02404 0.02343 2.12249 A5 1.17486 -0.00059 0.00000 0.00435 0.00412 1.17898 A6 1.18311 0.00008 0.00000 0.01320 0.01285 1.19595 A7 2.05691 0.00176 0.00000 0.02721 0.02691 2.08382 A8 2.07151 0.00012 0.00000 0.02340 0.02271 2.09422 A9 1.99845 -0.00172 0.00000 -0.01464 -0.01591 1.98254 A10 1.62615 0.00199 0.00000 0.04467 0.04458 1.67074 A11 2.07348 0.00039 0.00000 -0.02593 -0.02625 2.04723 A12 2.05868 0.00070 0.00000 -0.00816 -0.00771 2.05098 A13 1.78807 -0.00138 0.00000 0.00513 0.00453 1.79260 A14 1.98932 -0.00025 0.00000 0.00379 0.00254 1.99186 A15 1.77422 0.00018 0.00000 0.03235 0.03291 1.80713 A16 1.68289 -0.00019 0.00000 0.01560 0.01524 1.69813 A17 1.18507 -0.00043 0.00000 -0.05731 -0.05767 1.12739 A18 1.64703 0.00052 0.00000 -0.04585 -0.04590 1.60113 A19 2.14657 0.00152 0.00000 0.02783 0.02751 2.17408 A20 1.19510 -0.00009 0.00000 -0.02004 -0.02067 1.17444 A21 1.18036 -0.00207 0.00000 -0.00244 -0.00145 1.17891 A22 2.05721 0.00115 0.00000 0.01457 0.01553 2.07274 A23 2.07696 -0.00175 0.00000 -0.02206 -0.02237 2.05459 A24 2.10511 0.00010 0.00000 0.00493 0.00421 2.10932 A25 0.89245 0.00063 0.00000 0.00550 0.00499 0.89744 A26 1.25587 -0.00248 0.00000 -0.01055 -0.01087 1.24500 A27 1.23647 -0.00104 0.00000 -0.04319 -0.04331 1.19316 A28 1.77024 0.00024 0.00000 0.04713 0.04759 1.81783 A29 1.77971 -0.00010 0.00000 0.01932 0.02009 1.79980 A30 1.66617 -0.00044 0.00000 0.01002 0.00883 1.67499 A31 2.08339 -0.00100 0.00000 -0.04386 -0.04460 2.03879 A32 2.07431 0.00065 0.00000 0.01077 0.00923 2.08354 A33 1.98033 0.00055 0.00000 -0.00944 -0.01006 1.97026 A34 1.17900 0.00034 0.00000 -0.04491 -0.04575 1.13325 A35 2.07739 -0.00167 0.00000 0.00629 0.00538 2.08276 A36 2.06241 0.00366 0.00000 0.02362 0.02270 2.08511 A37 1.98689 -0.00056 0.00000 0.01118 0.01014 1.99703 D1 0.32131 0.00051 0.00000 -0.00647 -0.00671 0.31460 D2 2.86034 0.00021 0.00000 0.05083 0.05151 2.91185 D3 3.09103 0.00026 0.00000 -0.00211 -0.00298 3.08805 D4 -0.65312 -0.00004 0.00000 0.05519 0.05524 -0.59789 D5 2.32169 0.00160 0.00000 -0.00074 -0.00144 2.32025 D6 -1.42247 0.00130 0.00000 0.05656 0.05678 -1.36568 D7 -0.35576 0.00104 0.00000 -0.00421 -0.00361 -0.35938 D8 -2.88240 -0.00031 0.00000 0.04598 0.04565 -2.83674 D9 1.58058 0.00050 0.00000 0.02730 0.02766 1.60824 D10 -3.12360 0.00178 0.00000 -0.00354 -0.00246 -3.12606 D11 0.63295 0.00044 0.00000 0.04665 0.04681 0.67976 D12 -1.18726 0.00125 0.00000 0.02796 0.02881 -1.15845 D13 -2.35755 0.00018 0.00000 -0.00834 -0.00729 -2.36483 D14 1.39900 -0.00117 0.00000 0.04185 0.04198 1.44098 D15 -0.42120 -0.00036 0.00000 0.02317 0.02399 -0.39722 D16 3.11168 -0.00097 0.00000 -0.06754 -0.06786 3.04382 D17 -1.25054 0.00010 0.00000 -0.06601 -0.06575 -1.31629 D18 1.17487 0.00256 0.00000 -0.03424 -0.03440 1.14047 D19 1.19515 0.00134 0.00000 -0.04195 -0.04250 1.15265 D20 3.11611 0.00241 0.00000 -0.04043 -0.04040 3.07572 D21 -0.74166 0.00487 0.00000 -0.00866 -0.00904 -0.75070 D22 -1.24018 -0.00016 0.00000 -0.05972 -0.05993 -1.30010 D23 0.68079 0.00090 0.00000 -0.05820 -0.05782 0.62297 D24 3.10620 0.00336 0.00000 -0.02643 -0.02647 3.07973 D25 1.43378 0.00019 0.00000 -0.02562 -0.02672 1.40707 D26 -2.29101 0.00103 0.00000 0.04323 0.04171 -2.24930 D27 -1.46421 0.00022 0.00000 0.03506 0.03465 -1.42956 D28 -0.07510 0.00064 0.00000 -0.01397 -0.01406 -0.08916 D29 2.31837 -0.00144 0.00000 0.03914 0.03698 2.35536 D30 -1.41489 0.00017 0.00000 -0.01265 -0.01368 -1.42857 D31 0.37439 -0.00004 0.00000 0.02248 0.02153 0.39592 D32 -1.41035 0.00134 0.00000 -0.00069 -0.00095 -1.41130 D33 2.31757 -0.00015 0.00000 0.05710 0.05650 2.37408 D34 0.47071 -0.00019 0.00000 0.01221 0.01108 0.48179 D35 0.92867 0.00111 0.00000 -0.05788 -0.05823 0.87044 D36 3.08703 0.00008 0.00000 -0.08000 -0.07954 3.00749 D37 -1.18179 0.00051 0.00000 -0.08305 -0.08315 -1.26494 D38 3.08100 0.00108 0.00000 -0.07137 -0.07183 3.00916 D39 -1.04383 0.00004 0.00000 -0.09349 -0.09314 -1.13698 D40 0.97053 0.00047 0.00000 -0.09654 -0.09675 0.87378 D41 -1.17490 0.00080 0.00000 -0.05563 -0.05631 -1.23121 D42 0.98346 -0.00024 0.00000 -0.07775 -0.07762 0.90583 D43 2.99782 0.00019 0.00000 -0.08080 -0.08123 2.91659 D44 -0.82095 0.00011 0.00000 -0.05218 -0.05061 -0.87157 D45 1.47927 -0.00267 0.00000 -0.00043 -0.00032 1.47894 D46 0.05013 -0.00008 0.00000 -0.01838 -0.01764 0.03249 D47 -0.46297 -0.00035 0.00000 0.01578 0.01633 -0.44664 D48 0.48235 0.00096 0.00000 0.03023 0.03027 0.51262 D49 -1.88160 -0.00157 0.00000 0.02071 0.02148 -1.86012 D50 -0.93628 -0.00026 0.00000 0.03515 0.03542 -0.90086 D51 0.94819 -0.00329 0.00000 0.01285 0.01333 0.96152 D52 1.89351 -0.00198 0.00000 0.02729 0.02727 1.92078 D53 -0.41666 -0.00112 0.00000 0.01416 0.01485 -0.40180 D54 -2.35202 -0.00073 0.00000 -0.02264 -0.02097 -2.37300 D55 1.37828 -0.00128 0.00000 0.05846 0.05899 1.43727 D56 1.62487 0.00039 0.00000 0.03561 0.03555 1.66041 D57 -0.31050 0.00078 0.00000 -0.00119 -0.00028 -0.31078 D58 -2.86339 0.00023 0.00000 0.07991 0.07968 -2.78370 D59 -1.19968 0.00248 0.00000 0.04858 0.04880 -1.15088 D60 -3.13504 0.00288 0.00000 0.01178 0.01297 -3.12207 D61 0.59525 0.00232 0.00000 0.09288 0.09294 0.68819 D62 2.31825 0.00195 0.00000 0.03092 0.03070 2.34895 D63 -1.43015 0.00428 0.00000 0.10633 0.10640 -1.32375 D64 0.28621 0.00072 0.00000 -0.00436 -0.00452 0.28168 D65 2.82099 0.00305 0.00000 0.07105 0.07118 2.89217 D66 3.10722 -0.00087 0.00000 -0.01086 -0.01092 3.09630 D67 -0.64118 0.00146 0.00000 0.06454 0.06478 -0.57640 D68 0.37477 0.00016 0.00000 0.02077 0.01936 0.39412 D69 2.30495 -0.00005 0.00000 0.07260 0.07055 2.37551 D70 -1.39549 0.00054 0.00000 0.00291 0.00282 -1.39267 Item Value Threshold Converged? Maximum Force 0.004866 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.163160 0.001800 NO RMS Displacement 0.035146 0.001200 NO Predicted change in Energy=-1.294835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775954 -1.287627 -0.555659 2 1 0 -0.918382 -1.399850 -1.617032 3 6 0 -1.037054 -0.031004 -0.023452 4 1 0 -1.628398 0.669623 -0.588118 5 1 0 -1.121097 0.095607 1.046079 6 6 0 0.034642 -2.205864 0.105525 7 1 0 0.202536 -3.154906 -0.377510 8 1 0 -0.053894 -2.266656 1.171620 9 6 0 1.584751 -0.033407 0.510108 10 1 0 1.743533 0.184116 1.554029 11 6 0 1.824266 -1.330804 0.049696 12 1 0 2.427003 -1.966166 0.678000 13 1 0 1.996275 -1.494922 -0.998190 14 6 0 0.802576 0.845381 -0.218868 15 1 0 0.599445 1.824262 0.178524 16 1 0 0.810318 0.794494 -1.291306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076751 0.000000 3 C 1.389432 2.104120 0.000000 4 H 2.135074 2.417748 1.076760 0.000000 5 H 2.144301 3.060988 1.080273 1.804840 0.000000 6 C 1.391902 2.127233 2.428001 3.393416 2.741742 7 H 2.115635 2.423447 3.379454 4.245432 3.787406 8 H 2.112667 3.045533 2.718997 3.767954 2.595183 9 C 2.877821 3.557747 2.675547 3.467662 2.761435 10 H 3.600643 4.432874 3.204121 4.024231 2.910662 11 C 2.670105 3.210119 3.143562 4.040966 3.420905 12 H 3.498752 4.096277 4.029465 4.999672 4.120123 13 H 2.814970 2.981145 3.506317 4.241659 4.053002 14 C 2.674866 3.155569 2.047065 2.465131 2.421316 15 H 3.480603 3.990328 2.482123 2.623779 2.588660 16 H 2.718946 2.812409 2.387820 2.541142 3.111619 6 7 8 9 10 6 C 0.000000 7 H 1.078050 0.000000 8 H 1.071491 1.804037 0.000000 9 C 2.699276 3.527342 2.847834 0.000000 10 H 3.275741 4.153864 3.063212 1.078100 0.000000 11 C 1.992887 2.477875 2.379499 1.397349 2.136473 12 H 2.471553 2.734129 2.547314 2.114979 2.420387 13 H 2.360429 2.521565 3.083316 2.140173 3.065431 14 C 3.163076 4.048149 3.514509 1.384005 2.113252 15 H 4.070166 5.025816 4.260130 2.128781 2.427145 16 H 3.399259 4.099047 4.022873 2.128440 3.056040 11 12 13 14 15 11 C 0.000000 12 H 1.077842 0.000000 13 H 1.074517 1.793658 0.000000 14 C 2.419040 3.368669 2.740306 0.000000 15 H 3.386920 4.237546 3.788506 1.075821 0.000000 16 H 2.709847 3.756738 2.594964 1.073672 1.807011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401029 -0.148822 -0.269204 2 1 0 1.771464 -0.234927 -1.276555 3 6 0 0.853609 -1.296245 0.291395 4 1 0 1.074051 -2.255114 -0.146085 5 1 0 0.661543 -1.339525 1.353575 6 6 0 1.097000 1.118460 0.219627 7 1 0 1.549427 1.961588 -0.276997 8 1 0 1.008722 1.231320 1.281494 9 6 0 -1.412634 0.125793 0.269070 10 1 0 -1.849313 0.129418 1.254767 11 6 0 -0.838763 1.303763 -0.216361 12 1 0 -1.114838 2.219672 0.280264 13 1 0 -0.703554 1.426852 -1.275207 14 6 0 -1.098876 -1.100077 -0.291526 15 1 0 -1.522394 -1.995491 0.128304 16 1 0 -0.883297 -1.161029 -1.341565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5705838 4.0269328 2.4590087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4134609877 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997534 -0.000293 0.004928 0.070006 Ang= -8.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618648774 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006424613 0.015045544 -0.003516406 2 1 -0.000003847 -0.002122735 0.000335492 3 6 -0.004355066 -0.008525537 0.002545387 4 1 0.000372953 -0.001114462 -0.000323918 5 1 0.001457203 -0.001483206 -0.004582231 6 6 0.004607923 0.001384315 0.003326151 7 1 0.003213530 0.001091109 0.001949704 8 1 0.000889023 -0.001626671 0.002809042 9 6 -0.003123644 0.006012630 -0.001666069 10 1 -0.000570783 -0.002153229 -0.001408652 11 6 -0.000931404 -0.006033935 0.000112325 12 1 -0.001927022 -0.002082842 -0.000975928 13 1 0.000094028 0.002227801 -0.000543639 14 6 0.006421404 -0.001268158 0.001818731 15 1 -0.000363462 -0.000142765 -0.000253849 16 1 0.000643777 0.000792142 0.000373861 ------------------------------------------------------------------- Cartesian Forces: Max 0.015045544 RMS 0.003608910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009212622 RMS 0.001526842 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08365 0.00224 0.00636 0.01127 0.01351 Eigenvalues --- 0.01441 0.01625 0.01758 0.01990 0.02093 Eigenvalues --- 0.02120 0.02412 0.02674 0.03215 0.03452 Eigenvalues --- 0.03721 0.04483 0.04807 0.05783 0.05973 Eigenvalues --- 0.06375 0.07434 0.08060 0.09509 0.09616 Eigenvalues --- 0.13949 0.15985 0.19395 0.28626 0.30876 Eigenvalues --- 0.32064 0.33222 0.36482 0.37398 0.38017 Eigenvalues --- 0.39216 0.39587 0.39817 0.39914 0.40056 Eigenvalues --- 0.45498 0.54239 Eigenvectors required to have negative eigenvalues: R10 D21 D60 R11 D51 1 0.38102 0.19742 0.18177 0.16754 -0.16689 D24 R3 D10 D62 R15 1 0.16530 -0.16219 0.15885 0.15815 0.15640 RFO step: Lambda0=9.463724337D-04 Lambda=-1.80370326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02187578 RMS(Int)= 0.00048652 Iteration 2 RMS(Cart)= 0.00037054 RMS(Int)= 0.00030302 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00030302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03476 -0.00011 0.00000 -0.00100 -0.00100 2.03376 R2 2.62565 -0.00921 0.00000 -0.00392 -0.00383 2.62182 R3 2.63031 0.00610 0.00000 -0.00081 -0.00071 2.62960 R4 5.43829 0.00293 0.00000 0.00460 0.00472 5.44301 R5 2.03478 -0.00076 0.00000 -0.00141 -0.00141 2.03337 R6 2.04142 -0.00363 0.00000 -0.00944 -0.00950 2.03192 R7 5.50035 0.00213 0.00000 0.00382 0.00403 5.50438 R8 2.03722 0.00030 0.00000 -0.00289 -0.00272 2.03450 R9 2.02482 0.00169 0.00000 0.00407 0.00410 2.02892 R10 3.76601 -0.00124 0.00000 0.03995 0.03958 3.80559 R11 5.16675 -0.00329 0.00000 -0.11359 -0.11345 5.05330 R12 5.78863 -0.00194 0.00000 -0.13921 -0.13979 5.64884 R13 2.03731 -0.00187 0.00000 -0.00355 -0.00341 2.03390 R14 2.64061 0.00229 0.00000 -0.00972 -0.00943 2.63117 R15 2.61539 -0.00520 0.00000 0.00560 0.00560 2.62099 R16 2.03683 0.00076 0.00000 -0.00149 -0.00132 2.03551 R17 2.03054 0.00020 0.00000 -0.00011 -0.00011 2.03043 R18 2.03301 -0.00016 0.00000 0.00036 0.00036 2.03337 R19 2.02895 -0.00041 0.00000 0.00046 0.00046 2.02940 A1 2.03418 0.00096 0.00000 0.01998 0.01992 2.05409 A2 2.06748 -0.00027 0.00000 -0.00379 -0.00362 2.06386 A3 2.11645 0.00052 0.00000 0.01432 0.01412 2.13057 A4 2.12249 -0.00039 0.00000 -0.01315 -0.01334 2.10914 A5 1.17898 0.00137 0.00000 -0.00176 -0.00176 1.17722 A6 1.19595 -0.00134 0.00000 -0.00968 -0.00989 1.18607 A7 2.08382 -0.00111 0.00000 -0.00695 -0.00710 2.07672 A8 2.09422 0.00068 0.00000 -0.01347 -0.01358 2.08065 A9 1.98254 0.00083 0.00000 0.00435 0.00406 1.98661 A10 1.67074 0.00189 0.00000 -0.00515 -0.00514 1.66559 A11 2.04723 -0.00001 0.00000 0.01817 0.01767 2.06490 A12 2.05098 0.00003 0.00000 0.02012 0.02008 2.07106 A13 1.79260 0.00089 0.00000 -0.00552 -0.00573 1.78687 A14 1.99186 -0.00043 0.00000 -0.00370 -0.00478 1.98708 A15 1.80713 -0.00090 0.00000 -0.03550 -0.03515 1.77198 A16 1.69813 0.00063 0.00000 -0.01385 -0.01389 1.68424 A17 1.12739 0.00071 0.00000 0.04518 0.04521 1.17260 A18 1.60113 -0.00115 0.00000 0.03126 0.03123 1.63236 A19 2.17408 -0.00099 0.00000 -0.01838 -0.01847 2.15561 A20 1.17444 0.00077 0.00000 0.00772 0.00744 1.18187 A21 1.17891 0.00160 0.00000 -0.00199 -0.00178 1.17713 A22 2.07274 -0.00103 0.00000 -0.00341 -0.00311 2.06964 A23 2.05459 -0.00074 0.00000 0.00105 0.00091 2.05550 A24 2.10932 0.00198 0.00000 -0.00059 -0.00082 2.10850 A25 0.89744 -0.00066 0.00000 0.00406 0.00399 0.90143 A26 1.24500 -0.00049 0.00000 0.00345 0.00336 1.24836 A27 1.19316 0.00175 0.00000 0.02835 0.02831 1.22147 A28 1.81783 -0.00036 0.00000 -0.02597 -0.02592 1.79191 A29 1.79980 -0.00058 0.00000 -0.02974 -0.02911 1.77069 A30 1.67499 0.00137 0.00000 0.01025 0.00982 1.68482 A31 2.03879 0.00075 0.00000 0.02629 0.02554 2.06433 A32 2.08354 -0.00138 0.00000 -0.00744 -0.00762 2.07592 A33 1.97026 0.00035 0.00000 0.00982 0.00976 1.98002 A34 1.13325 0.00033 0.00000 0.04038 0.04008 1.17333 A35 2.08276 0.00038 0.00000 -0.00398 -0.00414 2.07862 A36 2.08511 -0.00005 0.00000 -0.00441 -0.00457 2.08054 A37 1.99703 -0.00043 0.00000 -0.00718 -0.00737 1.98966 D1 0.31460 -0.00055 0.00000 0.00710 0.00707 0.32167 D2 2.91185 0.00051 0.00000 -0.02442 -0.02421 2.88764 D3 3.08805 0.00032 0.00000 0.01575 0.01558 3.10363 D4 -0.59789 0.00138 0.00000 -0.01578 -0.01570 -0.61358 D5 2.32025 0.00032 0.00000 0.01833 0.01826 2.33851 D6 -1.36568 0.00138 0.00000 -0.01320 -0.01302 -1.37870 D7 -0.35938 0.00031 0.00000 0.03280 0.03316 -0.32621 D8 -2.83674 0.00109 0.00000 -0.01781 -0.01801 -2.85476 D9 1.60824 -0.00020 0.00000 -0.00561 -0.00542 1.60281 D10 -3.12606 -0.00081 0.00000 0.01923 0.01984 -3.10622 D11 0.67976 -0.00004 0.00000 -0.03137 -0.03133 0.64842 D12 -1.15845 -0.00133 0.00000 -0.01917 -0.01874 -1.17719 D13 -2.36483 0.00022 0.00000 0.01963 0.02026 -2.34457 D14 1.44098 0.00100 0.00000 -0.03098 -0.03091 1.41007 D15 -0.39722 -0.00030 0.00000 -0.01878 -0.01832 -0.41554 D16 3.04382 0.00098 0.00000 0.04917 0.04919 3.09301 D17 -1.31629 0.00035 0.00000 0.05300 0.05315 -1.26314 D18 1.14047 0.00075 0.00000 0.04538 0.04532 1.18580 D19 1.15265 -0.00073 0.00000 0.02957 0.02944 1.18209 D20 3.07572 -0.00135 0.00000 0.03339 0.03341 3.10913 D21 -0.75070 -0.00096 0.00000 0.02577 0.02558 -0.72512 D22 -1.30010 -0.00010 0.00000 0.03717 0.03713 -1.26298 D23 0.62297 -0.00073 0.00000 0.04099 0.04109 0.66406 D24 3.07973 -0.00033 0.00000 0.03337 0.03326 3.11300 D25 1.40707 -0.00063 0.00000 0.00517 0.00494 1.41201 D26 -2.24930 -0.00020 0.00000 -0.02757 -0.02774 -2.27704 D27 -1.42956 -0.00154 0.00000 -0.01838 -0.01829 -1.44784 D28 -0.08916 0.00118 0.00000 0.01497 0.01503 -0.07413 D29 2.35536 0.00081 0.00000 -0.02908 -0.03002 2.32533 D30 -1.42857 0.00022 0.00000 0.02836 0.02754 -1.40102 D31 0.39592 0.00031 0.00000 -0.00762 -0.00793 0.38799 D32 -1.41130 -0.00073 0.00000 0.00847 0.00887 -1.40243 D33 2.37408 -0.00012 0.00000 -0.04832 -0.04794 2.32614 D34 0.48179 0.00069 0.00000 0.00004 -0.00013 0.48166 D35 0.87044 -0.00028 0.00000 0.04619 0.04586 0.91630 D36 3.00749 0.00013 0.00000 0.05100 0.05120 3.05869 D37 -1.26494 0.00079 0.00000 0.05777 0.05776 -1.20718 D38 3.00916 -0.00029 0.00000 0.04906 0.04872 3.05788 D39 -1.13698 0.00013 0.00000 0.05387 0.05405 -1.08292 D40 0.87378 0.00079 0.00000 0.06064 0.06062 0.93440 D41 -1.23121 -0.00078 0.00000 0.03102 0.03074 -1.20048 D42 0.90583 -0.00036 0.00000 0.03583 0.03607 0.94191 D43 2.91659 0.00030 0.00000 0.04260 0.04264 2.95923 D44 -0.87157 -0.00013 0.00000 0.02049 0.02101 -0.85056 D45 1.47894 -0.00186 0.00000 -0.02204 -0.02174 1.45720 D46 0.03249 -0.00009 0.00000 -0.00397 -0.00378 0.02872 D47 -0.44664 0.00161 0.00000 -0.01162 -0.01135 -0.45799 D48 0.51262 0.00079 0.00000 -0.01189 -0.01188 0.50074 D49 -1.86012 0.00169 0.00000 -0.01133 -0.01083 -1.87095 D50 -0.90086 0.00086 0.00000 -0.01160 -0.01135 -0.91222 D51 0.96152 0.00281 0.00000 -0.02124 -0.02083 0.94069 D52 1.92078 0.00198 0.00000 -0.02151 -0.02135 1.89943 D53 -0.40180 -0.00043 0.00000 -0.01521 -0.01472 -0.41652 D54 -2.37300 0.00015 0.00000 0.02533 0.02595 -2.34705 D55 1.43727 0.00043 0.00000 -0.02275 -0.02250 1.41476 D56 1.66041 -0.00109 0.00000 -0.03274 -0.03249 1.62792 D57 -0.31078 -0.00050 0.00000 0.00780 0.00818 -0.30260 D58 -2.78370 -0.00022 0.00000 -0.04028 -0.04027 -2.82398 D59 -1.15088 -0.00170 0.00000 -0.02280 -0.02249 -1.17336 D60 -3.12207 -0.00112 0.00000 0.01774 0.01819 -3.10389 D61 0.68819 -0.00084 0.00000 -0.03034 -0.03027 0.65792 D62 2.34895 -0.00065 0.00000 -0.00270 -0.00274 2.34621 D63 -1.32375 -0.00097 0.00000 -0.03709 -0.03708 -1.36083 D64 0.28168 -0.00025 0.00000 0.01928 0.01926 0.30094 D65 2.89217 -0.00058 0.00000 -0.01511 -0.01508 2.87709 D66 3.09630 0.00030 0.00000 0.00862 0.00860 3.10490 D67 -0.57640 -0.00003 0.00000 -0.02577 -0.02574 -0.60214 D68 0.39412 0.00033 0.00000 -0.00613 -0.00657 0.38755 D69 2.37551 -0.00013 0.00000 -0.04466 -0.04559 2.32992 D70 -1.39267 -0.00106 0.00000 -0.00664 -0.00665 -1.39932 Item Value Threshold Converged? Maximum Force 0.009213 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.090876 0.001800 NO RMS Displacement 0.021878 0.001200 NO Predicted change in Energy=-5.100199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780023 -1.287847 -0.560547 2 1 0 -0.920957 -1.431199 -1.617825 3 6 0 -1.031114 -0.025758 -0.041917 4 1 0 -1.625946 0.664369 -0.614371 5 1 0 -1.130167 0.094210 1.022017 6 6 0 0.021397 -2.194847 0.126050 7 1 0 0.216371 -3.150681 -0.329421 8 1 0 -0.040948 -2.229052 1.197352 9 6 0 1.585897 -0.043736 0.512228 10 1 0 1.731815 0.150185 1.560803 11 6 0 1.835731 -1.326143 0.030905 12 1 0 2.424420 -1.993341 0.637972 13 1 0 1.983035 -1.465967 -1.024185 14 6 0 0.797201 0.843215 -0.205383 15 1 0 0.593961 1.815476 0.208383 16 1 0 0.829892 0.823393 -1.278615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076220 0.000000 3 C 1.387405 2.114447 0.000000 4 H 2.128293 2.428031 1.076013 0.000000 5 H 2.130068 3.056044 1.075248 1.802399 0.000000 6 C 1.391524 2.124215 2.416804 3.381875 2.714524 7 H 2.125175 2.431074 3.376984 4.246167 3.764155 8 H 2.126572 3.055522 2.714908 3.763834 2.571904 9 C 2.880318 3.570224 2.675097 3.476574 2.766933 10 H 3.588508 4.431891 3.198976 4.033649 2.912794 11 C 2.682061 3.213826 3.148826 4.044963 3.434568 12 H 3.493225 4.073840 4.034148 5.003723 4.140103 13 H 2.807342 2.964251 3.481974 4.210821 4.038950 14 C 2.674921 3.181198 2.030904 2.463919 2.404634 15 H 3.479900 4.021308 2.468535 2.632482 2.568536 16 H 2.750414 2.874668 2.390361 2.549048 3.109091 6 7 8 9 10 6 C 0.000000 7 H 1.076609 0.000000 8 H 1.073660 1.801846 0.000000 9 C 2.687763 3.498154 2.809204 0.000000 10 H 3.237780 4.094537 2.989240 1.076294 0.000000 11 C 2.013829 2.465989 2.387000 1.392357 2.128598 12 H 2.465195 2.674091 2.538997 2.126004 2.434342 13 H 2.387955 2.538121 3.100650 2.130968 3.058957 14 C 3.153021 4.037815 3.479797 1.386971 2.114996 15 H 4.051827 5.009444 4.211814 2.129067 2.428363 16 H 3.425861 4.131663 4.025692 2.128515 3.054337 11 12 13 14 15 11 C 0.000000 12 H 1.077144 0.000000 13 H 1.074459 1.798808 0.000000 14 C 2.416710 3.377149 2.721940 0.000000 15 H 3.382789 4.247613 3.770493 1.076012 0.000000 16 H 2.710546 3.761624 2.575974 1.073913 1.803069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412686 -0.028830 -0.274684 2 1 0 1.799744 -0.055830 -1.278530 3 6 0 0.958583 -1.219716 0.273470 4 1 0 1.269596 -2.149700 -0.169481 5 1 0 0.789732 -1.278666 1.333740 6 6 0 0.999214 1.196501 0.239070 7 1 0 1.350747 2.095133 -0.238394 8 1 0 0.867262 1.291851 1.300316 9 6 0 -1.414608 0.014833 0.273710 10 1 0 -1.827397 -0.001707 1.267561 11 6 0 -0.957182 1.226475 -0.237506 12 1 0 -1.279814 2.136298 0.240375 13 1 0 -0.822934 1.325449 -1.298941 14 6 0 -0.997232 -1.189645 -0.272841 15 1 0 -1.341201 -2.110209 0.165391 16 1 0 -0.814506 -1.250332 -1.329353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5826554 4.0247419 2.4636184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5536370828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 0.000599 -0.000754 -0.042632 Ang= 4.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619199505 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000609900 0.003112746 -0.000868991 2 1 -0.000003390 -0.000725456 0.000220665 3 6 -0.002433520 -0.002261374 0.000542354 4 1 0.000313475 0.000172333 -0.000063182 5 1 0.000556628 -0.000154484 -0.000872796 6 6 0.001980146 0.000692623 0.000546786 7 1 0.001038167 0.000255401 0.000696338 8 1 -0.000008197 -0.000150266 0.000619254 9 6 -0.000757031 0.002472297 -0.000338085 10 1 -0.000282560 -0.001306418 -0.000095447 11 6 -0.000660739 -0.001901119 -0.000015017 12 1 -0.000806576 -0.000299969 -0.000503037 13 1 -0.000630493 0.000438314 -0.000179558 14 6 0.002227127 -0.000380555 0.000301986 15 1 -0.000238702 -0.000165694 -0.000042008 16 1 0.000315565 0.000201622 0.000050738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112746 RMS 0.001024384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691305 RMS 0.000394231 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08176 0.00108 0.00668 0.01083 0.01323 Eigenvalues --- 0.01396 0.01663 0.01779 0.01993 0.02045 Eigenvalues --- 0.02134 0.02413 0.02766 0.03123 0.03420 Eigenvalues --- 0.03780 0.04506 0.04781 0.05838 0.06014 Eigenvalues --- 0.06435 0.07486 0.08018 0.09655 0.09751 Eigenvalues --- 0.13944 0.16052 0.19406 0.28788 0.30912 Eigenvalues --- 0.32280 0.33465 0.36577 0.37524 0.38038 Eigenvalues --- 0.39218 0.39588 0.39814 0.39915 0.40057 Eigenvalues --- 0.45515 0.54239 Eigenvectors required to have negative eigenvalues: R10 R11 D21 D60 R3 1 0.38495 0.24094 0.18466 0.16300 -0.15929 R12 D4 R15 D51 D24 1 0.15620 -0.15481 0.15478 -0.15256 0.15248 RFO step: Lambda0=1.189891640D-04 Lambda=-6.11935566D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.03283496 RMS(Int)= 0.00240773 Iteration 2 RMS(Cart)= 0.00176295 RMS(Int)= 0.00065499 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00065499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03376 -0.00012 0.00000 -0.00134 -0.00134 2.03242 R2 2.62182 -0.00163 0.00000 0.01358 0.01375 2.63557 R3 2.62960 0.00117 0.00000 -0.01058 -0.01049 2.61911 R4 5.44301 0.00071 0.00000 0.00050 0.00031 5.44332 R5 2.03337 -0.00003 0.00000 0.00104 0.00104 2.03441 R6 2.03192 -0.00069 0.00000 0.00008 0.00000 2.03193 R7 5.50438 0.00068 0.00000 -0.02783 -0.02748 5.47691 R8 2.03450 0.00012 0.00000 -0.00157 -0.00148 2.03302 R9 2.02892 0.00036 0.00000 0.00225 0.00223 2.03115 R10 3.80559 -0.00077 0.00000 0.02193 0.02044 3.82603 R11 5.05330 -0.00125 0.00000 -0.13142 -0.13065 4.92265 R12 5.64884 -0.00064 0.00000 -0.22483 -0.22560 5.42325 R13 2.03390 -0.00034 0.00000 0.00106 0.00116 2.03506 R14 2.63117 0.00060 0.00000 -0.01455 -0.01316 2.61801 R15 2.62099 -0.00169 0.00000 0.00585 0.00585 2.62685 R16 2.03551 -0.00009 0.00000 -0.00716 -0.00683 2.02867 R17 2.03043 0.00003 0.00000 -0.00137 -0.00137 2.02906 R18 2.03337 -0.00012 0.00000 -0.00068 -0.00068 2.03269 R19 2.02940 -0.00004 0.00000 0.00135 0.00135 2.03075 A1 2.05409 0.00025 0.00000 0.01410 0.01412 2.06822 A2 2.06386 -0.00016 0.00000 0.00541 0.00531 2.06918 A3 2.13057 0.00014 0.00000 0.01585 0.01565 2.14622 A4 2.10914 0.00002 0.00000 -0.01332 -0.01349 2.09565 A5 1.17722 0.00047 0.00000 0.00263 0.00251 1.17974 A6 1.18607 -0.00032 0.00000 -0.00920 -0.00931 1.17676 A7 2.07672 0.00018 0.00000 0.01307 0.01323 2.08995 A8 2.08065 0.00008 0.00000 -0.00430 -0.00448 2.07616 A9 1.98661 0.00005 0.00000 -0.00227 -0.00219 1.98442 A10 1.66559 0.00050 0.00000 0.00545 0.00503 1.67063 A11 2.06490 0.00003 0.00000 0.03793 0.03728 2.10218 A12 2.07106 -0.00006 0.00000 -0.01586 -0.01474 2.05631 A13 1.78687 0.00023 0.00000 -0.01578 -0.01636 1.77051 A14 1.98708 -0.00013 0.00000 -0.00129 -0.00197 1.98511 A15 1.77198 -0.00019 0.00000 -0.02817 -0.02697 1.74501 A16 1.68424 0.00023 0.00000 0.00713 0.00615 1.69039 A17 1.17260 0.00009 0.00000 0.05040 0.04937 1.22197 A18 1.63236 -0.00025 0.00000 0.04304 0.04235 1.67471 A19 2.15561 -0.00032 0.00000 -0.04395 -0.04445 2.11116 A20 1.18187 -0.00004 0.00000 -0.00671 -0.00767 1.17420 A21 1.17713 0.00052 0.00000 0.00076 0.00153 1.17866 A22 2.06964 -0.00028 0.00000 -0.02071 -0.02066 2.04898 A23 2.05550 0.00002 0.00000 0.01892 0.01820 2.07370 A24 2.10850 0.00029 0.00000 -0.01203 -0.01248 2.09602 A25 0.90143 -0.00012 0.00000 0.00255 0.00232 0.90375 A26 1.24836 -0.00002 0.00000 0.01532 0.01460 1.26295 A27 1.22147 0.00049 0.00000 0.05920 0.05901 1.28048 A28 1.79191 0.00010 0.00000 -0.01758 -0.01754 1.77437 A29 1.77069 -0.00013 0.00000 -0.02046 -0.02047 1.75022 A30 1.68482 0.00012 0.00000 -0.02274 -0.02305 1.66176 A31 2.06433 -0.00004 0.00000 0.01374 0.01352 2.07785 A32 2.07592 -0.00025 0.00000 0.00836 0.00749 2.08341 A33 1.98002 0.00024 0.00000 0.01374 0.01311 1.99313 A34 1.17333 0.00011 0.00000 0.04590 0.04581 1.21914 A35 2.07862 0.00021 0.00000 -0.00009 -0.00021 2.07841 A36 2.08054 -0.00018 0.00000 -0.01115 -0.01127 2.06927 A37 1.98966 -0.00006 0.00000 -0.00273 -0.00287 1.98678 D1 0.32167 -0.00036 0.00000 -0.02404 -0.02394 0.29773 D2 2.88764 0.00023 0.00000 -0.01251 -0.01211 2.87553 D3 3.10363 -0.00004 0.00000 -0.00363 -0.00385 3.09978 D4 -0.61358 0.00056 0.00000 0.00790 0.00797 -0.60561 D5 2.33851 -0.00008 0.00000 -0.00778 -0.00775 2.33076 D6 -1.37870 0.00051 0.00000 0.00375 0.00407 -1.37463 D7 -0.32621 0.00003 0.00000 0.01804 0.01855 -0.30766 D8 -2.85476 0.00036 0.00000 -0.01721 -0.01749 -2.87225 D9 1.60281 -0.00003 0.00000 -0.01007 -0.00961 1.59321 D10 -3.10622 -0.00038 0.00000 -0.00419 -0.00330 -3.10952 D11 0.64842 -0.00005 0.00000 -0.03944 -0.03935 0.60908 D12 -1.17719 -0.00044 0.00000 -0.03230 -0.03146 -1.20865 D13 -2.34457 -0.00003 0.00000 0.00452 0.00526 -2.33931 D14 1.41007 0.00030 0.00000 -0.03072 -0.03078 1.37929 D15 -0.41554 -0.00009 0.00000 -0.02359 -0.02290 -0.43844 D16 3.09301 0.00048 0.00000 0.07747 0.07679 -3.11339 D17 -1.26314 0.00018 0.00000 0.05699 0.05743 -1.20571 D18 1.18580 0.00010 0.00000 0.04486 0.04481 1.23061 D19 1.18209 -0.00003 0.00000 0.06265 0.06173 1.24382 D20 3.10913 -0.00033 0.00000 0.04217 0.04237 -3.13169 D21 -0.72512 -0.00042 0.00000 0.03004 0.02975 -0.69537 D22 -1.26298 0.00010 0.00000 0.07603 0.07512 -1.18785 D23 0.66406 -0.00019 0.00000 0.05555 0.05576 0.71982 D24 3.11300 -0.00028 0.00000 0.04342 0.04314 -3.12705 D25 1.41201 -0.00047 0.00000 -0.02889 -0.02927 1.38273 D26 -2.27704 0.00014 0.00000 -0.01304 -0.01319 -2.29023 D27 -1.44784 -0.00030 0.00000 -0.00405 -0.00386 -1.45171 D28 -0.07413 0.00037 0.00000 0.06042 0.06088 -0.01325 D29 2.32533 0.00025 0.00000 -0.03910 -0.04129 2.28404 D30 -1.40102 -0.00005 0.00000 -0.01129 -0.01168 -1.41270 D31 0.38799 0.00008 0.00000 -0.01763 -0.01859 0.36940 D32 -1.40243 -0.00031 0.00000 -0.01219 -0.01354 -1.41597 D33 2.32614 -0.00004 0.00000 -0.05949 -0.06095 2.26519 D34 0.48166 0.00009 0.00000 -0.03113 -0.03331 0.44835 D35 0.91630 0.00001 0.00000 0.06700 0.06677 0.98308 D36 3.05869 -0.00004 0.00000 0.06714 0.06726 3.12595 D37 -1.20718 0.00021 0.00000 0.07055 0.07061 -1.13657 D38 3.05788 0.00006 0.00000 0.09138 0.09107 -3.13424 D39 -1.08292 0.00001 0.00000 0.09151 0.09155 -0.99137 D40 0.93440 0.00026 0.00000 0.09493 0.09490 1.02930 D41 -1.20048 -0.00005 0.00000 0.08567 0.08467 -1.11580 D42 0.94191 -0.00011 0.00000 0.08580 0.08516 1.02707 D43 2.95923 0.00014 0.00000 0.08922 0.08851 3.04774 D44 -0.85056 -0.00003 0.00000 0.05399 0.05487 -0.79569 D45 1.45720 -0.00028 0.00000 0.01822 0.01881 1.47602 D46 0.02872 0.00009 0.00000 0.04319 0.04455 0.07327 D47 -0.45799 0.00024 0.00000 -0.03897 -0.03792 -0.49591 D48 0.50074 0.00004 0.00000 -0.04847 -0.04772 0.45302 D49 -1.87095 0.00060 0.00000 0.00132 0.00195 -1.86900 D50 -0.91222 0.00040 0.00000 -0.00819 -0.00785 -0.92007 D51 0.94069 0.00078 0.00000 -0.04545 -0.04539 0.89530 D52 1.89943 0.00058 0.00000 -0.05496 -0.05520 1.84423 D53 -0.41652 -0.00013 0.00000 -0.02367 -0.02298 -0.43950 D54 -2.34705 -0.00002 0.00000 0.00677 0.00772 -2.33933 D55 1.41476 -0.00002 0.00000 -0.05900 -0.05897 1.35579 D56 1.62792 -0.00047 0.00000 -0.07329 -0.07291 1.55501 D57 -0.30260 -0.00036 0.00000 -0.04285 -0.04222 -0.34482 D58 -2.82398 -0.00035 0.00000 -0.10862 -0.10890 -2.93288 D59 -1.17336 -0.00060 0.00000 -0.03100 -0.03089 -1.20426 D60 -3.10389 -0.00048 0.00000 -0.00056 -0.00020 -3.10408 D61 0.65792 -0.00048 0.00000 -0.06633 -0.06688 0.59104 D62 2.34621 -0.00029 0.00000 -0.01285 -0.01298 2.33322 D63 -1.36083 -0.00035 0.00000 -0.04054 -0.04062 -1.40145 D64 0.30094 -0.00011 0.00000 0.04098 0.04134 0.34229 D65 2.87709 -0.00018 0.00000 0.01330 0.01370 2.89080 D66 3.10490 -0.00004 0.00000 -0.00840 -0.00870 3.09620 D67 -0.60214 -0.00010 0.00000 -0.03609 -0.03634 -0.63847 D68 0.38755 0.00012 0.00000 -0.01504 -0.01656 0.37099 D69 2.32992 0.00014 0.00000 -0.04393 -0.04568 2.28423 D70 -1.39932 -0.00002 0.00000 0.01652 0.01576 -1.38356 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.150754 0.001800 NO RMS Displacement 0.033285 0.001200 NO Predicted change in Energy=-3.157853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768724 -1.299521 -0.569675 2 1 0 -0.907964 -1.471779 -1.622129 3 6 0 -1.025949 -0.025401 -0.064117 4 1 0 -1.606402 0.671991 -0.643519 5 1 0 -1.132638 0.101322 0.998297 6 6 0 0.019196 -2.185465 0.148101 7 1 0 0.245748 -3.159055 -0.249645 8 1 0 -0.048119 -2.161139 1.220553 9 6 0 1.589857 -0.052319 0.516034 10 1 0 1.706935 0.081171 1.578203 11 6 0 1.840524 -1.313574 0.000558 12 1 0 2.430179 -2.003397 0.574068 13 1 0 1.923881 -1.441060 -1.062316 14 6 0 0.791957 0.842316 -0.187723 15 1 0 0.573294 1.801633 0.246933 16 1 0 0.858788 0.856554 -1.260178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075510 0.000000 3 C 1.394681 2.129163 0.000000 4 H 2.143365 2.457893 1.076563 0.000000 5 H 2.133853 3.064598 1.075251 1.801576 0.000000 6 C 1.385972 2.121954 2.408992 3.381462 2.697953 7 H 2.142298 2.462045 3.386949 4.273465 3.753314 8 H 2.113427 3.048835 2.677295 3.732243 2.518791 9 C 2.880483 3.581301 2.679504 3.476386 2.769145 10 H 3.556484 4.414915 3.190177 4.032781 2.898254 11 C 2.670869 3.195674 3.143286 4.029715 3.440510 12 H 3.469377 4.031017 4.032936 4.993416 4.159745 13 H 2.740958 2.886811 3.420818 4.135610 3.995920 14 C 2.677513 3.209717 2.018166 2.447220 2.379030 15 H 3.476351 4.050030 2.447935 2.611527 2.523056 16 H 2.788234 2.945090 2.400134 2.547841 3.104330 6 7 8 9 10 6 C 0.000000 7 H 1.075827 0.000000 8 H 1.074838 1.801021 0.000000 9 C 2.674446 3.470547 2.761600 0.000000 10 H 3.167222 3.996894 2.869858 1.076907 0.000000 11 C 2.024648 2.451879 2.402858 1.385393 2.110005 12 H 2.455084 2.604954 2.566084 2.125139 2.424210 13 H 2.376357 2.535364 3.101417 2.128700 3.055584 14 C 3.142832 4.038953 3.421946 1.390069 2.129559 15 H 4.026630 4.996229 4.127670 2.131421 2.453042 16 H 3.455727 4.185942 4.010359 2.124957 3.062185 11 12 13 14 15 11 C 0.000000 12 H 1.073528 0.000000 13 H 1.073733 1.802862 0.000000 14 C 2.404746 3.370783 2.694433 0.000000 15 H 3.372105 4.246563 3.748770 1.075653 0.000000 16 H 2.694944 3.743401 2.540198 1.074629 1.801684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411190 -0.012459 -0.283971 2 1 0 1.808713 -0.011527 -1.283319 3 6 0 0.961439 -1.218847 0.252207 4 1 0 1.259235 -2.148822 -0.201060 5 1 0 0.796884 -1.288046 1.312536 6 6 0 0.992314 1.189920 0.263519 7 1 0 1.312007 2.124153 -0.163577 8 1 0 0.838083 1.230369 1.326464 9 6 0 -1.413441 0.021694 0.279480 10 1 0 -1.775888 0.046250 1.293264 11 6 0 -0.961956 1.212844 -0.265164 12 1 0 -1.270094 2.139675 0.180367 13 1 0 -0.776650 1.272277 -1.321114 14 6 0 -0.992459 -1.191674 -0.252312 15 1 0 -1.319487 -2.106502 0.209396 16 1 0 -0.855320 -1.266696 -1.315511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007393 4.0366057 2.4790872 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9282983591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000037 -0.000436 -0.001284 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619001388 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003023433 0.002192736 0.000253245 2 1 0.000300810 0.000641342 -0.000256616 3 6 0.004421674 -0.000252015 -0.000891730 4 1 -0.000560362 -0.001743117 -0.000283482 5 1 -0.001106393 -0.001128452 -0.000744208 6 6 -0.001679111 -0.000050953 0.003440181 7 1 -0.001234295 0.000634671 -0.001417303 8 1 0.001555177 -0.000801823 -0.000040703 9 6 -0.001329228 -0.001818848 0.000853149 10 1 0.000752185 0.002211923 -0.001080932 11 6 0.000422452 -0.000772574 -0.000781899 12 1 0.000921161 -0.001483024 0.000526601 13 1 0.002014897 0.000932693 -0.000010456 14 6 -0.001550906 0.000899904 0.000212037 15 1 0.000291301 0.000415618 -0.000009457 16 1 -0.000195931 0.000121919 0.000231573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004421674 RMS 0.001360348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003672942 RMS 0.000633622 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08003 0.00270 0.00900 0.01156 0.01305 Eigenvalues --- 0.01404 0.01689 0.01754 0.02008 0.02046 Eigenvalues --- 0.02226 0.02412 0.02794 0.03308 0.03436 Eigenvalues --- 0.04214 0.04501 0.04910 0.05894 0.06095 Eigenvalues --- 0.06531 0.07572 0.08155 0.09609 0.09865 Eigenvalues --- 0.13971 0.16101 0.19490 0.29059 0.31059 Eigenvalues --- 0.32523 0.33733 0.37007 0.37738 0.38237 Eigenvalues --- 0.39225 0.39603 0.39820 0.39925 0.40058 Eigenvalues --- 0.46044 0.54375 Eigenvectors required to have negative eigenvalues: R10 R11 D21 D60 R14 1 -0.38888 -0.23583 -0.17138 -0.16499 0.15826 D51 R3 R15 R2 D52 1 0.15648 0.15594 -0.15485 -0.15259 0.14953 RFO step: Lambda0=1.809000512D-05 Lambda=-6.40906914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01372010 RMS(Int)= 0.00025770 Iteration 2 RMS(Cart)= 0.00020562 RMS(Int)= 0.00012874 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 0.00011 0.00000 0.00053 0.00053 2.03295 R2 2.63557 -0.00367 0.00000 -0.00989 -0.00988 2.62568 R3 2.61911 0.00067 0.00000 0.00579 0.00581 2.62492 R4 5.44332 -0.00004 0.00000 0.00103 0.00096 5.44428 R5 2.03441 -0.00067 0.00000 -0.00145 -0.00145 2.03296 R6 2.03193 -0.00042 0.00000 -0.00137 -0.00140 2.03053 R7 5.47691 -0.00004 0.00000 -0.00111 -0.00110 5.47580 R8 2.03302 -0.00026 0.00000 -0.00113 -0.00108 2.03194 R9 2.03115 -0.00032 0.00000 -0.00099 -0.00099 2.03016 R10 3.82603 0.00070 0.00000 -0.00206 -0.00240 3.82363 R11 4.92265 0.00076 0.00000 0.04496 0.04508 4.96773 R12 5.42325 0.00023 0.00000 0.06122 0.06127 5.48452 R13 2.03506 -0.00088 0.00000 -0.00324 -0.00325 2.03181 R14 2.61801 0.00140 0.00000 0.00725 0.00746 2.62548 R15 2.62685 0.00154 0.00000 -0.00090 -0.00090 2.62595 R16 2.02867 0.00136 0.00000 0.00525 0.00527 2.03395 R17 2.02906 0.00006 0.00000 0.00100 0.00100 2.03006 R18 2.03269 0.00031 0.00000 0.00057 0.00057 2.03326 R19 2.03075 -0.00024 0.00000 -0.00074 -0.00074 2.03002 A1 2.06822 -0.00034 0.00000 -0.00322 -0.00322 2.06500 A2 2.06918 0.00021 0.00000 -0.00423 -0.00425 2.06492 A3 2.14622 -0.00005 0.00000 -0.00278 -0.00279 2.14344 A4 2.09565 0.00001 0.00000 0.00408 0.00403 2.09968 A5 1.17974 -0.00025 0.00000 -0.00337 -0.00336 1.17638 A6 1.17676 0.00004 0.00000 0.00071 0.00067 1.17742 A7 2.08995 -0.00173 0.00000 -0.01398 -0.01400 2.07595 A8 2.07616 0.00007 0.00000 -0.00267 -0.00280 2.07336 A9 1.98442 0.00093 0.00000 0.00454 0.00441 1.98882 A10 1.67063 -0.00017 0.00000 -0.00334 -0.00341 1.66722 A11 2.10218 -0.00094 0.00000 -0.02651 -0.02663 2.07555 A12 2.05631 0.00057 0.00000 0.01818 0.01841 2.07473 A13 1.77051 0.00004 0.00000 0.00863 0.00864 1.77915 A14 1.98511 0.00048 0.00000 0.00296 0.00296 1.98807 A15 1.74501 -0.00004 0.00000 0.01212 0.01235 1.75737 A16 1.69039 -0.00017 0.00000 -0.01056 -0.01088 1.67950 A17 1.22197 0.00023 0.00000 -0.02058 -0.02084 1.20113 A18 1.67471 -0.00003 0.00000 -0.01003 -0.01032 1.66439 A19 2.11116 0.00029 0.00000 0.01180 0.01163 2.12279 A20 1.17420 0.00039 0.00000 0.00663 0.00651 1.18072 A21 1.17866 0.00004 0.00000 0.00085 0.00098 1.17964 A22 2.04898 0.00019 0.00000 0.01252 0.01247 2.06145 A23 2.07370 -0.00070 0.00000 -0.01187 -0.01200 2.06170 A24 2.09602 0.00065 0.00000 0.00590 0.00588 2.10190 A25 0.90375 -0.00020 0.00000 0.00567 0.00558 0.90933 A26 1.26295 -0.00048 0.00000 -0.00119 -0.00125 1.26170 A27 1.28048 -0.00012 0.00000 -0.01877 -0.01894 1.26154 A28 1.77437 -0.00073 0.00000 0.00013 0.00013 1.77450 A29 1.75022 -0.00018 0.00000 -0.00124 -0.00130 1.74892 A30 1.66176 0.00099 0.00000 0.02569 0.02571 1.68748 A31 2.07785 0.00104 0.00000 0.00412 0.00413 2.08198 A32 2.08341 -0.00064 0.00000 -0.00992 -0.01005 2.07336 A33 1.99313 -0.00046 0.00000 -0.00716 -0.00728 1.98585 A34 1.21914 -0.00019 0.00000 -0.01179 -0.01180 1.20734 A35 2.07841 -0.00023 0.00000 -0.00039 -0.00040 2.07800 A36 2.06927 0.00031 0.00000 0.00481 0.00480 2.07407 A37 1.98678 -0.00015 0.00000 0.00033 0.00031 1.98709 D1 0.29773 0.00064 0.00000 0.01934 0.01930 0.31703 D2 2.87553 -0.00047 0.00000 -0.00270 -0.00263 2.87290 D3 3.09978 0.00028 0.00000 0.00748 0.00737 3.10715 D4 -0.60561 -0.00083 0.00000 -0.01457 -0.01456 -0.62018 D5 2.33076 0.00055 0.00000 0.01540 0.01537 2.34613 D6 -1.37463 -0.00056 0.00000 -0.00664 -0.00656 -1.38119 D7 -0.30766 -0.00001 0.00000 -0.00642 -0.00634 -0.31400 D8 -2.87225 -0.00039 0.00000 0.00234 0.00225 -2.87000 D9 1.59321 -0.00041 0.00000 0.00347 0.00351 1.59672 D10 -3.10952 0.00046 0.00000 0.00526 0.00540 -3.10413 D11 0.60908 0.00008 0.00000 0.01401 0.01398 0.62306 D12 -1.20865 0.00006 0.00000 0.01514 0.01524 -1.19341 D13 -2.33931 0.00008 0.00000 -0.00431 -0.00422 -2.34352 D14 1.37929 -0.00030 0.00000 0.00444 0.00437 1.38366 D15 -0.43844 -0.00033 0.00000 0.00557 0.00563 -0.43281 D16 -3.11339 -0.00049 0.00000 -0.02849 -0.02857 3.14123 D17 -1.20571 -0.00014 0.00000 -0.01311 -0.01307 -1.21878 D18 1.23061 0.00038 0.00000 -0.01232 -0.01231 1.21829 D19 1.24382 0.00005 0.00000 -0.02334 -0.02345 1.22037 D20 -3.13169 0.00040 0.00000 -0.00796 -0.00795 -3.13964 D21 -0.69537 0.00092 0.00000 -0.00718 -0.00720 -0.70257 D22 -1.18785 -0.00020 0.00000 -0.03266 -0.03278 -1.22064 D23 0.71982 0.00015 0.00000 -0.01728 -0.01728 0.70254 D24 -3.12705 0.00067 0.00000 -0.01649 -0.01653 3.13961 D25 1.38273 0.00111 0.00000 0.01818 0.01811 1.40085 D26 -2.29023 -0.00074 0.00000 -0.00819 -0.00834 -2.29857 D27 -1.45171 -0.00026 0.00000 -0.00135 -0.00130 -1.45301 D28 -0.01325 -0.00002 0.00000 -0.02591 -0.02590 -0.03915 D29 2.28404 -0.00012 0.00000 0.01854 0.01822 2.30226 D30 -1.41270 0.00030 0.00000 0.01534 0.01546 -1.39724 D31 0.36940 0.00022 0.00000 0.01016 0.01006 0.37945 D32 -1.41597 0.00060 0.00000 0.01552 0.01526 -1.40071 D33 2.26519 0.00071 0.00000 0.03369 0.03332 2.29850 D34 0.44835 0.00072 0.00000 0.02456 0.02411 0.47246 D35 0.98308 0.00003 0.00000 -0.02122 -0.02121 0.96187 D36 3.12595 0.00083 0.00000 -0.01718 -0.01717 3.10877 D37 -1.13657 0.00057 0.00000 -0.01851 -0.01853 -1.15510 D38 -3.13424 -0.00098 0.00000 -0.04238 -0.04237 3.10658 D39 -0.99137 -0.00017 0.00000 -0.03834 -0.03834 -1.02971 D40 1.02930 -0.00044 0.00000 -0.03967 -0.03970 0.98960 D41 -1.11580 -0.00054 0.00000 -0.03935 -0.03945 -1.15525 D42 1.02707 0.00027 0.00000 -0.03531 -0.03541 0.99165 D43 3.04774 0.00001 0.00000 -0.03664 -0.03677 3.01096 D44 -0.79569 -0.00017 0.00000 -0.02584 -0.02568 -0.82137 D45 1.47602 -0.00108 0.00000 -0.02401 -0.02393 1.45208 D46 0.07327 -0.00058 0.00000 -0.03556 -0.03536 0.03791 D47 -0.49591 0.00058 0.00000 0.01680 0.01697 -0.47894 D48 0.45302 0.00046 0.00000 0.02629 0.02633 0.47935 D49 -1.86900 -0.00012 0.00000 -0.00257 -0.00247 -1.87147 D50 -0.92007 -0.00024 0.00000 0.00692 0.00689 -0.91318 D51 0.89530 0.00041 0.00000 0.01712 0.01709 0.91239 D52 1.84423 0.00029 0.00000 0.02660 0.02645 1.87068 D53 -0.43950 -0.00005 0.00000 0.00782 0.00787 -0.43164 D54 -2.33933 0.00022 0.00000 0.00756 0.00767 -2.33166 D55 1.35579 0.00046 0.00000 0.03527 0.03521 1.39100 D56 1.55501 0.00038 0.00000 0.02107 0.02109 1.57610 D57 -0.34482 0.00065 0.00000 0.02081 0.02089 -0.32393 D58 -2.93288 0.00090 0.00000 0.04852 0.04843 -2.88445 D59 -1.20426 0.00016 0.00000 0.00509 0.00503 -1.19922 D60 -3.10408 0.00042 0.00000 0.00483 0.00483 -3.09925 D61 0.59104 0.00067 0.00000 0.03254 0.03237 0.62341 D62 2.33322 0.00040 0.00000 0.00374 0.00367 2.33690 D63 -1.40145 0.00024 0.00000 0.01241 0.01235 -1.38910 D64 0.34229 -0.00009 0.00000 -0.01277 -0.01265 0.32964 D65 2.89080 -0.00026 0.00000 -0.00409 -0.00397 2.88683 D66 3.09620 0.00034 0.00000 0.00878 0.00871 3.10491 D67 -0.63847 0.00017 0.00000 0.01745 0.01739 -0.62108 D68 0.37099 -0.00004 0.00000 0.00684 0.00650 0.37749 D69 2.28423 -0.00062 0.00000 0.00780 0.00743 2.29166 D70 -1.38356 -0.00094 0.00000 -0.01962 -0.01988 -1.40344 Item Value Threshold Converged? Maximum Force 0.003673 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.067419 0.001800 NO RMS Displacement 0.013742 0.001200 NO Predicted change in Energy=-3.243679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776987 -1.294172 -0.563096 2 1 0 -0.918543 -1.461455 -1.616330 3 6 0 -1.025137 -0.023646 -0.058362 4 1 0 -1.617519 0.660903 -0.639580 5 1 0 -1.132687 0.099463 1.003641 6 6 0 0.018209 -2.186493 0.144635 7 1 0 0.224330 -3.151332 -0.282884 8 1 0 -0.031859 -2.187492 1.217782 9 6 0 1.587036 -0.050497 0.516152 10 1 0 1.708551 0.107782 1.572661 11 6 0 1.841466 -1.319396 0.010750 12 1 0 2.424854 -2.011087 0.593574 13 1 0 1.959558 -1.439699 -1.050204 14 6 0 0.794801 0.843867 -0.193388 15 1 0 0.583952 1.808402 0.234270 16 1 0 0.850541 0.847130 -1.266175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.389450 2.122715 0.000000 4 H 2.129475 2.438648 1.075796 0.000000 5 H 2.126831 3.057216 1.074511 1.802901 0.000000 6 C 1.389048 2.122305 2.409914 3.376131 2.699638 7 H 2.128425 2.437195 3.375499 4.248855 3.750241 8 H 2.127149 3.057046 2.701365 3.751994 2.547124 9 C 2.880991 3.579973 2.674740 3.480083 2.767134 10 H 3.564384 4.419704 3.185994 4.032703 2.897669 11 C 2.680715 3.207058 3.146611 4.038452 3.441596 12 H 3.479028 4.045253 4.034523 5.000097 4.156762 13 H 2.783367 2.933333 3.449255 4.168527 4.018617 14 C 2.679257 3.205436 2.020640 2.460051 2.387934 15 H 3.480505 4.046501 2.455850 2.631889 2.541506 16 H 2.779990 2.929476 2.394834 2.553159 3.105522 6 7 8 9 10 6 C 0.000000 7 H 1.075254 0.000000 8 H 1.074315 1.801838 0.000000 9 C 2.676139 3.480029 2.771255 0.000000 10 H 3.187509 4.033334 2.902283 1.075188 0.000000 11 C 2.023376 2.461166 2.391624 1.389342 2.119922 12 H 2.454435 2.628810 2.540904 2.133505 2.441579 13 H 2.398787 2.555285 3.109453 2.126529 3.055670 14 C 3.146496 4.036714 3.444402 1.389594 2.120304 15 H 4.035751 4.999573 4.160972 2.130995 2.438877 16 H 3.447612 4.164936 4.019652 2.127169 3.056437 11 12 13 14 15 11 C 0.000000 12 H 1.076318 0.000000 13 H 1.074263 1.801385 0.000000 14 C 2.411823 3.380406 2.702862 0.000000 15 H 3.378524 4.255175 3.753974 1.075954 0.000000 16 H 2.703018 3.755866 2.550715 1.074239 1.801790 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414382 -0.002307 -0.278601 2 1 0 1.811039 -0.003114 -1.278593 3 6 0 0.974053 -1.206510 0.256728 4 1 0 1.299644 -2.127039 -0.194885 5 1 0 0.813659 -1.273666 1.317076 6 6 0 0.979198 1.203398 0.256512 7 1 0 1.306424 2.121809 -0.196937 8 1 0 0.821286 1.273446 1.316847 9 6 0 -1.411996 0.001992 0.279683 10 1 0 -1.787716 0.002434 1.287087 11 6 0 -0.977768 1.207410 -0.257609 12 1 0 -1.292614 2.130568 0.197487 13 1 0 -0.828054 1.276723 -1.319128 14 6 0 -0.979972 -1.204412 -0.257828 15 1 0 -1.302945 -2.124595 0.196736 16 1 0 -0.828102 -1.273992 -1.318998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935544 4.0297606 2.4721952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7558304191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000286 -0.000096 -0.005854 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619299254 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492214 0.000144256 0.000720270 2 1 0.000048351 0.000037766 0.000045375 3 6 0.000157856 0.000211184 -0.000022834 4 1 0.000018475 0.000341027 0.000111442 5 1 -0.000460029 0.000001203 -0.000311632 6 6 -0.000382235 0.000114287 -0.000401431 7 1 0.000361639 -0.000550927 -0.000031642 8 1 -0.000037100 -0.000111321 -0.000139548 9 6 -0.000415424 -0.000892079 -0.000427697 10 1 0.000623320 0.000400865 0.000432398 11 6 -0.000102546 0.000050192 0.000028405 12 1 0.000002922 0.000585645 0.000085513 13 1 -0.000169156 -0.000122128 -0.000028128 14 6 -0.000236585 -0.000281411 -0.000084125 15 1 -0.000021821 -0.000040720 0.000040432 16 1 0.000120119 0.000112159 -0.000016799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892079 RMS 0.000308006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551379 RMS 0.000143192 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07980 0.00244 0.00959 0.01123 0.01393 Eigenvalues --- 0.01464 0.01738 0.01771 0.02006 0.02037 Eigenvalues --- 0.02250 0.02409 0.02788 0.03370 0.03417 Eigenvalues --- 0.04219 0.04535 0.05067 0.05840 0.06133 Eigenvalues --- 0.06530 0.07567 0.08252 0.09593 0.09840 Eigenvalues --- 0.13979 0.16111 0.19533 0.29012 0.31148 Eigenvalues --- 0.32473 0.33666 0.36961 0.37712 0.38210 Eigenvalues --- 0.39224 0.39606 0.39819 0.39924 0.40058 Eigenvalues --- 0.46063 0.54428 Eigenvectors required to have negative eigenvalues: R10 R11 D21 D60 R3 1 -0.39203 -0.23857 -0.17096 -0.16505 0.15696 R14 R15 D51 R2 D57 1 0.15552 -0.15548 0.15535 -0.15169 -0.14982 RFO step: Lambda0=1.595317598D-06 Lambda=-6.51397359D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00841831 RMS(Int)= 0.00007628 Iteration 2 RMS(Cart)= 0.00006429 RMS(Int)= 0.00004204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 -0.00006 0.00000 0.00020 0.00020 2.03314 R2 2.62568 0.00039 0.00000 -0.00203 -0.00203 2.62365 R3 2.62492 0.00001 0.00000 0.00012 0.00013 2.62505 R4 5.44428 -0.00055 0.00000 -0.00694 -0.00693 5.43735 R5 2.03296 0.00015 0.00000 0.00034 0.00034 2.03330 R6 2.03053 -0.00023 0.00000 -0.00109 -0.00110 2.02943 R7 5.47580 0.00023 0.00000 0.02776 0.02778 5.50358 R8 2.03194 0.00047 0.00000 0.00282 0.00281 2.03475 R9 2.03016 -0.00009 0.00000 -0.00028 -0.00028 2.02989 R10 3.82363 -0.00014 0.00000 -0.00520 -0.00528 3.81835 R11 4.96773 0.00010 0.00000 0.01585 0.01591 4.98364 R12 5.48452 0.00014 0.00000 0.07090 0.07082 5.55534 R13 2.03181 0.00040 0.00000 0.00240 0.00242 2.03423 R14 2.62548 -0.00040 0.00000 -0.00005 0.00000 2.62548 R15 2.62595 -0.00003 0.00000 -0.00111 -0.00111 2.62484 R16 2.03395 -0.00031 0.00000 -0.00105 -0.00103 2.03292 R17 2.03006 0.00002 0.00000 -0.00009 -0.00009 2.02998 R18 2.03326 -0.00002 0.00000 0.00008 0.00008 2.03334 R19 2.03002 0.00002 0.00000 -0.00007 -0.00007 2.02995 A1 2.06500 -0.00008 0.00000 -0.00418 -0.00417 2.06083 A2 2.06492 -0.00009 0.00000 -0.00355 -0.00355 2.06138 A3 2.14344 -0.00010 0.00000 -0.00753 -0.00754 2.13590 A4 2.09968 0.00016 0.00000 0.00774 0.00772 2.10740 A5 1.17638 0.00004 0.00000 0.00354 0.00352 1.17991 A6 1.17742 0.00009 0.00000 0.00629 0.00628 1.18370 A7 2.07595 0.00036 0.00000 0.00431 0.00433 2.08028 A8 2.07336 -0.00010 0.00000 0.00027 0.00023 2.07359 A9 1.98882 -0.00025 0.00000 -0.00215 -0.00214 1.98668 A10 1.66722 -0.00008 0.00000 -0.00448 -0.00451 1.66271 A11 2.07555 0.00031 0.00000 0.00541 0.00539 2.08094 A12 2.07473 -0.00008 0.00000 -0.00024 -0.00018 2.07454 A13 1.77915 -0.00017 0.00000 -0.00092 -0.00096 1.77820 A14 1.98807 -0.00015 0.00000 -0.00346 -0.00349 1.98458 A15 1.75737 -0.00004 0.00000 -0.00531 -0.00529 1.75208 A16 1.67950 0.00004 0.00000 0.00291 0.00288 1.68239 A17 1.20113 -0.00010 0.00000 -0.00276 -0.00279 1.19834 A18 1.66439 0.00004 0.00000 -0.01362 -0.01364 1.65076 A19 2.12279 0.00010 0.00000 0.01522 0.01519 2.13799 A20 1.18072 0.00003 0.00000 -0.00003 -0.00009 1.18063 A21 1.17964 -0.00016 0.00000 -0.00156 -0.00150 1.17814 A22 2.06145 0.00007 0.00000 0.00284 0.00284 2.06429 A23 2.06170 0.00005 0.00000 -0.00262 -0.00265 2.05905 A24 2.10190 -0.00012 0.00000 0.00336 0.00332 2.10521 A25 0.90933 0.00008 0.00000 -0.00419 -0.00418 0.90515 A26 1.26170 -0.00013 0.00000 -0.00798 -0.00803 1.25367 A27 1.26154 -0.00017 0.00000 -0.01672 -0.01671 1.24484 A28 1.77450 0.00007 0.00000 0.00764 0.00766 1.78216 A29 1.74892 0.00012 0.00000 0.00868 0.00873 1.75765 A30 1.68748 -0.00012 0.00000 -0.00471 -0.00476 1.68271 A31 2.08198 -0.00027 0.00000 -0.01153 -0.01156 2.07042 A32 2.07336 0.00011 0.00000 0.00372 0.00371 2.07707 A33 1.98585 0.00012 0.00000 0.00143 0.00143 1.98728 A34 1.20734 0.00001 0.00000 -0.01288 -0.01294 1.19440 A35 2.07800 -0.00006 0.00000 -0.00129 -0.00129 2.07671 A36 2.07407 0.00001 0.00000 0.00200 0.00200 2.07607 A37 1.98709 0.00001 0.00000 -0.00032 -0.00032 1.98677 D1 0.31703 0.00000 0.00000 0.00049 0.00050 0.31753 D2 2.87290 -0.00006 0.00000 0.00422 0.00424 2.87714 D3 3.10715 -0.00007 0.00000 -0.00026 -0.00027 3.10688 D4 -0.62018 -0.00013 0.00000 0.00347 0.00348 -0.61670 D5 2.34613 -0.00008 0.00000 -0.00597 -0.00597 2.34016 D6 -1.38119 -0.00013 0.00000 -0.00224 -0.00223 -1.38342 D7 -0.31400 0.00004 0.00000 0.00622 0.00625 -0.30775 D8 -2.87000 -0.00008 0.00000 0.00423 0.00422 -2.86578 D9 1.59672 0.00001 0.00000 0.00141 0.00143 1.59815 D10 -3.10413 0.00010 0.00000 0.00709 0.00713 -3.09699 D11 0.62306 -0.00001 0.00000 0.00510 0.00511 0.62817 D12 -1.19341 0.00008 0.00000 0.00229 0.00232 -1.19110 D13 -2.34352 0.00009 0.00000 0.01171 0.01175 -2.33177 D14 1.38366 -0.00002 0.00000 0.00972 0.00973 1.39339 D15 -0.43281 0.00007 0.00000 0.00690 0.00694 -0.42587 D16 3.14123 -0.00004 0.00000 -0.01438 -0.01441 3.12682 D17 -1.21878 0.00004 0.00000 -0.01423 -0.01421 -1.23299 D18 1.21829 0.00000 0.00000 -0.00722 -0.00723 1.21106 D19 1.22037 0.00002 0.00000 -0.01278 -0.01282 1.20754 D20 -3.13964 0.00010 0.00000 -0.01264 -0.01262 3.13092 D21 -0.70257 0.00006 0.00000 -0.00563 -0.00565 -0.70821 D22 -1.22064 -0.00009 0.00000 -0.01375 -0.01381 -1.23445 D23 0.70254 0.00000 0.00000 -0.01360 -0.01361 0.68893 D24 3.13961 -0.00005 0.00000 -0.00659 -0.00664 3.13298 D25 1.40085 -0.00001 0.00000 0.00401 0.00400 1.40485 D26 -2.29857 0.00013 0.00000 0.00961 0.00959 -2.28898 D27 -1.45301 -0.00002 0.00000 -0.00113 -0.00111 -1.45411 D28 -0.03915 -0.00015 0.00000 -0.01585 -0.01581 -0.05496 D29 2.30226 -0.00016 0.00000 0.00076 0.00059 2.30285 D30 -1.39724 -0.00004 0.00000 0.00350 0.00339 -1.39386 D31 0.37945 -0.00006 0.00000 0.00319 0.00307 0.38253 D32 -1.40071 0.00010 0.00000 0.00186 0.00182 -1.39890 D33 2.29850 -0.00015 0.00000 -0.00283 -0.00290 2.29561 D34 0.47246 -0.00010 0.00000 0.00248 0.00241 0.47487 D35 0.96187 -0.00006 0.00000 -0.01721 -0.01723 0.94464 D36 3.10877 -0.00028 0.00000 -0.02383 -0.02379 3.08498 D37 -1.15510 -0.00015 0.00000 -0.02167 -0.02165 -1.17675 D38 3.10658 0.00020 0.00000 -0.01367 -0.01370 3.09288 D39 -1.02971 -0.00002 0.00000 -0.02029 -0.02026 -1.04997 D40 0.98960 0.00011 0.00000 -0.01813 -0.01812 0.97148 D41 -1.15525 0.00005 0.00000 -0.01763 -0.01769 -1.17294 D42 0.99165 -0.00016 0.00000 -0.02425 -0.02426 0.96740 D43 3.01096 -0.00004 0.00000 -0.02209 -0.02212 2.98885 D44 -0.82137 0.00003 0.00000 -0.01402 -0.01394 -0.83531 D45 1.45208 0.00000 0.00000 0.00068 0.00071 1.45279 D46 0.03791 0.00005 0.00000 -0.00226 -0.00220 0.03571 D47 -0.47894 -0.00007 0.00000 0.00769 0.00772 -0.47121 D48 0.47935 0.00006 0.00000 0.00734 0.00742 0.48677 D49 -1.87147 -0.00019 0.00000 -0.00034 -0.00030 -1.87177 D50 -0.91318 -0.00006 0.00000 -0.00070 -0.00061 -0.91379 D51 0.91239 -0.00020 0.00000 0.01092 0.01092 0.92331 D52 1.87068 -0.00007 0.00000 0.01056 0.01061 1.88129 D53 -0.43164 -0.00004 0.00000 0.00482 0.00489 -0.42675 D54 -2.33166 -0.00013 0.00000 -0.00609 -0.00598 -2.33764 D55 1.39100 -0.00010 0.00000 0.00526 0.00530 1.39630 D56 1.57610 0.00007 0.00000 0.02176 0.02179 1.59789 D57 -0.32393 -0.00002 0.00000 0.01085 0.01093 -0.31300 D58 -2.88445 0.00001 0.00000 0.02220 0.02220 -2.86225 D59 -1.19922 0.00005 0.00000 0.01150 0.01153 -1.18770 D60 -3.09925 -0.00004 0.00000 0.00059 0.00067 -3.09859 D61 0.62341 -0.00001 0.00000 0.01194 0.01194 0.63535 D62 2.33690 -0.00001 0.00000 0.00506 0.00506 2.34195 D63 -1.38910 -0.00008 0.00000 0.00567 0.00567 -1.38343 D64 0.32964 -0.00005 0.00000 -0.01240 -0.01239 0.31726 D65 2.88683 -0.00012 0.00000 -0.01179 -0.01177 2.87505 D66 3.10491 -0.00002 0.00000 -0.00102 -0.00103 3.10388 D67 -0.62108 -0.00009 0.00000 -0.00041 -0.00042 -0.62150 D68 0.37749 0.00009 0.00000 0.00646 0.00644 0.38393 D69 2.29166 0.00015 0.00000 0.01693 0.01684 2.30850 D70 -1.40344 0.00012 0.00000 0.00713 0.00713 -1.39631 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.033886 0.001800 NO RMS Displacement 0.008426 0.001200 NO Predicted change in Energy=-3.226039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776553 -1.290230 -0.561089 2 1 0 -0.915081 -1.449602 -1.616057 3 6 0 -1.028683 -0.023000 -0.053006 4 1 0 -1.620122 0.665804 -0.630478 5 1 0 -1.136511 0.096818 1.008757 6 6 0 0.016989 -2.190747 0.138198 7 1 0 0.230684 -3.151895 -0.297585 8 1 0 -0.037157 -2.205309 1.210902 9 6 0 1.587041 -0.049291 0.512450 10 1 0 1.721844 0.123145 1.566431 11 6 0 1.837563 -1.322715 0.016564 12 1 0 2.422785 -2.001576 0.611505 13 1 0 1.962635 -1.454138 -1.042223 14 6 0 0.794009 0.843065 -0.197579 15 1 0 0.588278 1.809967 0.227325 16 1 0 0.842844 0.841981 -1.270669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075893 0.000000 3 C 1.388377 2.119252 0.000000 4 H 2.131312 2.437907 1.075976 0.000000 5 H 2.125533 3.054521 1.073929 1.801309 0.000000 6 C 1.389116 2.120251 2.414357 3.380959 2.705808 7 H 2.133015 2.439046 3.381687 4.255716 3.758975 8 H 2.126977 3.055085 2.709808 3.760285 2.559147 9 C 2.877324 3.570998 2.676274 3.479013 2.772256 10 H 3.572949 4.422119 3.195205 4.036040 2.912368 11 C 2.677376 3.202905 3.147930 4.040848 3.441604 12 H 3.480913 4.050686 4.033481 5.000253 4.150862 13 H 2.785949 2.934375 3.460446 4.183280 4.026996 14 C 2.673902 3.192082 2.023160 2.459034 2.395629 15 H 3.477871 4.035212 2.460267 2.630962 2.553509 16 H 2.769887 2.908770 2.394475 2.550898 3.109485 6 7 8 9 10 6 C 0.000000 7 H 1.076743 0.000000 8 H 1.074169 1.800916 0.000000 9 C 2.681597 3.481667 2.788237 0.000000 10 H 3.209436 4.052653 2.939759 1.076467 0.000000 11 C 2.020584 2.454922 2.391650 1.389343 2.122732 12 H 2.459199 2.637231 2.540098 2.125958 2.432619 13 H 2.391971 2.537029 3.104835 2.128773 3.057920 14 C 3.149686 4.035720 3.459370 1.389007 2.119173 15 H 4.042280 5.002347 4.181033 2.129710 2.433833 16 H 3.444471 4.156041 4.027229 2.127841 3.055897 11 12 13 14 15 11 C 0.000000 12 H 1.075775 0.000000 13 H 1.074218 1.801733 0.000000 14 C 2.413600 3.376316 2.712241 0.000000 15 H 3.379176 4.247454 3.762312 1.075997 0.000000 16 H 2.707830 3.758272 2.564816 1.074201 1.801608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410727 -0.010579 -0.277416 2 1 0 1.801117 -0.018526 -1.279952 3 6 0 0.970372 -1.211754 0.261896 4 1 0 1.288854 -2.136468 -0.186654 5 1 0 0.811912 -1.275781 1.322140 6 6 0 0.987031 1.202517 0.250335 7 1 0 1.310834 2.119112 -0.212679 8 1 0 0.839522 1.283194 1.311265 9 6 0 -1.412719 0.006074 0.276545 10 1 0 -1.805496 0.000615 1.278781 11 6 0 -0.970483 1.213126 -0.250454 12 1 0 -1.291243 2.127706 0.216395 13 1 0 -0.822491 1.295346 -1.311247 14 6 0 -0.983811 -1.200411 -0.261760 15 1 0 -1.315108 -2.119592 0.188924 16 1 0 -0.824599 -1.269447 -1.321852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5867421 4.0331405 2.4696004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7168299553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000058 -0.000061 0.002070 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619298614 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000755967 -0.000590163 -0.001380055 2 1 0.000029755 -0.000015069 -0.000082653 3 6 0.000210257 -0.000199984 0.000438113 4 1 0.000106229 -0.000209525 -0.000186539 5 1 0.000004887 0.000225042 0.000245416 6 6 0.001142419 0.000111881 0.000752983 7 1 -0.000615533 0.000611668 -0.000061365 8 1 0.000003130 0.000116547 0.000158695 9 6 -0.000645990 0.000837829 0.000321553 10 1 0.000119858 -0.000402665 -0.000384441 11 6 0.000229529 -0.000003432 0.000358686 12 1 0.000075906 -0.000571618 -0.000247274 13 1 -0.000164978 0.000122411 -0.000022042 14 6 0.000404448 0.000016178 0.000095145 15 1 -0.000120268 -0.000024981 -0.000005288 16 1 -0.000023684 -0.000024119 -0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380055 RMS 0.000416915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559484 RMS 0.000149410 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08172 0.00148 0.00996 0.01219 0.01378 Eigenvalues --- 0.01466 0.01747 0.01823 0.02026 0.02039 Eigenvalues --- 0.02253 0.02412 0.02879 0.03370 0.03428 Eigenvalues --- 0.04205 0.04520 0.05083 0.05830 0.06236 Eigenvalues --- 0.06555 0.07575 0.08266 0.09595 0.10164 Eigenvalues --- 0.13974 0.16133 0.19598 0.28936 0.31199 Eigenvalues --- 0.32458 0.33619 0.36905 0.37675 0.38168 Eigenvalues --- 0.39226 0.39606 0.39820 0.39923 0.40058 Eigenvalues --- 0.46076 0.54423 Eigenvectors required to have negative eigenvalues: R10 R11 D21 R3 D60 1 -0.39208 -0.24020 -0.17099 0.15808 -0.15796 R14 R15 D51 D4 R2 1 0.15696 -0.15608 0.15552 0.15429 -0.15143 RFO step: Lambda0=6.213620427D-07 Lambda=-4.11336781D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00298812 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00008 0.00000 -0.00008 -0.00008 2.03307 R2 2.62365 -0.00005 0.00000 0.00161 0.00161 2.62526 R3 2.62505 0.00015 0.00000 0.00022 0.00022 2.62527 R4 5.43735 0.00037 0.00000 0.00532 0.00533 5.44268 R5 2.03330 -0.00009 0.00000 0.00012 0.00012 2.03342 R6 2.02943 0.00024 0.00000 0.00073 0.00073 2.03016 R7 5.50358 -0.00010 0.00000 -0.00103 -0.00102 5.50255 R8 2.03475 -0.00056 0.00000 -0.00190 -0.00189 2.03286 R9 2.02989 0.00014 0.00000 0.00005 0.00006 2.02994 R10 3.81835 -0.00010 0.00000 -0.00142 -0.00144 3.81691 R11 4.98364 -0.00010 0.00000 -0.00336 -0.00336 4.98029 R12 5.55534 -0.00015 0.00000 -0.01125 -0.01126 5.54408 R13 2.03423 -0.00033 0.00000 -0.00169 -0.00169 2.03253 R14 2.62548 0.00026 0.00000 0.00030 0.00030 2.62577 R15 2.62484 -0.00022 0.00000 0.00015 0.00015 2.62499 R16 2.03292 0.00027 0.00000 0.00098 0.00099 2.03391 R17 2.02998 -0.00001 0.00000 0.00009 0.00009 2.03007 R18 2.03334 0.00000 0.00000 -0.00005 -0.00005 2.03329 R19 2.02995 0.00000 0.00000 0.00002 0.00002 2.02997 A1 2.06083 0.00016 0.00000 0.00148 0.00148 2.06231 A2 2.06138 0.00016 0.00000 0.00248 0.00248 2.06386 A3 2.13590 0.00008 0.00000 0.00287 0.00287 2.13876 A4 2.10740 -0.00034 0.00000 -0.00460 -0.00461 2.10279 A5 1.17991 -0.00017 0.00000 -0.00242 -0.00242 1.17749 A6 1.18370 -0.00014 0.00000 -0.00360 -0.00360 1.18010 A7 2.08028 -0.00039 0.00000 -0.00261 -0.00261 2.07767 A8 2.07359 0.00025 0.00000 0.00253 0.00253 2.07612 A9 1.98668 0.00014 0.00000 0.00033 0.00033 1.98701 A10 1.66271 -0.00006 0.00000 0.00107 0.00107 1.66377 A11 2.08094 -0.00050 0.00000 -0.00732 -0.00733 2.07361 A12 2.07454 0.00019 0.00000 -0.00003 -0.00003 2.07451 A13 1.77820 0.00013 0.00000 0.00205 0.00205 1.78025 A14 1.98458 0.00018 0.00000 0.00293 0.00290 1.98748 A15 1.75208 0.00013 0.00000 0.00490 0.00491 1.75699 A16 1.68239 -0.00003 0.00000 0.00140 0.00139 1.68378 A17 1.19834 0.00003 0.00000 -0.00151 -0.00151 1.19683 A18 1.65076 -0.00006 0.00000 0.00138 0.00138 1.65214 A19 2.13799 0.00012 0.00000 0.00044 0.00043 2.13842 A20 1.18063 -0.00004 0.00000 -0.00069 -0.00070 1.17993 A21 1.17814 0.00001 0.00000 -0.00013 -0.00012 1.17802 A22 2.06429 -0.00007 0.00000 -0.00061 -0.00060 2.06369 A23 2.05905 0.00009 0.00000 0.00245 0.00245 2.06150 A24 2.10521 0.00000 0.00000 -0.00162 -0.00162 2.10359 A25 0.90515 0.00003 0.00000 0.00023 0.00023 0.90538 A26 1.25367 -0.00001 0.00000 -0.00156 -0.00156 1.25211 A27 1.24484 0.00006 0.00000 0.00161 0.00160 1.24643 A28 1.78216 -0.00006 0.00000 -0.00189 -0.00189 1.78027 A29 1.75765 -0.00008 0.00000 -0.00336 -0.00335 1.75430 A30 1.68271 -0.00001 0.00000 -0.00031 -0.00032 1.68239 A31 2.07042 0.00030 0.00000 0.00697 0.00696 2.07738 A32 2.07707 -0.00012 0.00000 -0.00250 -0.00250 2.07457 A33 1.98728 -0.00011 0.00000 -0.00151 -0.00151 1.98577 A34 1.19440 -0.00006 0.00000 0.00428 0.00427 1.19867 A35 2.07671 0.00011 0.00000 0.00089 0.00089 2.07760 A36 2.07607 -0.00003 0.00000 -0.00080 -0.00080 2.07527 A37 1.98677 -0.00003 0.00000 0.00015 0.00015 1.98692 D1 0.31753 -0.00004 0.00000 -0.00169 -0.00169 0.31584 D2 2.87714 0.00000 0.00000 -0.00111 -0.00111 2.87603 D3 3.10688 -0.00009 0.00000 -0.00321 -0.00320 3.10367 D4 -0.61670 -0.00005 0.00000 -0.00262 -0.00262 -0.61932 D5 2.34016 -0.00004 0.00000 0.00037 0.00037 2.34052 D6 -1.38342 0.00000 0.00000 0.00095 0.00095 -1.38247 D7 -0.30775 -0.00014 0.00000 -0.00537 -0.00536 -0.31311 D8 -2.86578 0.00002 0.00000 0.00186 0.00185 -2.86393 D9 1.59815 -0.00009 0.00000 -0.00109 -0.00109 1.59706 D10 -3.09699 -0.00009 0.00000 -0.00365 -0.00364 -3.10063 D11 0.62817 0.00007 0.00000 0.00357 0.00356 0.63173 D12 -1.19110 -0.00004 0.00000 0.00063 0.00063 -1.19047 D13 -2.33177 -0.00014 0.00000 -0.00676 -0.00675 -2.33851 D14 1.39339 0.00001 0.00000 0.00046 0.00046 1.39385 D15 -0.42587 -0.00010 0.00000 -0.00248 -0.00248 -0.42835 D16 3.12682 0.00010 0.00000 0.00466 0.00466 3.13148 D17 -1.23299 -0.00003 0.00000 0.00348 0.00348 -1.22951 D18 1.21106 0.00001 0.00000 0.00187 0.00186 1.21292 D19 1.20754 0.00001 0.00000 0.00475 0.00475 1.21230 D20 3.13092 -0.00011 0.00000 0.00357 0.00357 3.13449 D21 -0.70821 -0.00008 0.00000 0.00195 0.00195 -0.70626 D22 -1.23445 0.00019 0.00000 0.00517 0.00516 -1.22929 D23 0.68893 0.00007 0.00000 0.00398 0.00398 0.69291 D24 3.13298 0.00010 0.00000 0.00237 0.00236 3.13534 D25 1.40485 0.00008 0.00000 -0.00071 -0.00071 1.40414 D26 -2.28898 -0.00006 0.00000 -0.00115 -0.00115 -2.29013 D27 -1.45411 0.00010 0.00000 0.00228 0.00228 -1.45183 D28 -0.05496 0.00018 0.00000 0.00545 0.00545 -0.04951 D29 2.30285 0.00011 0.00000 0.00229 0.00225 2.30510 D30 -1.39386 -0.00002 0.00000 -0.00530 -0.00533 -1.39918 D31 0.38253 0.00006 0.00000 -0.00052 -0.00053 0.38200 D32 -1.39890 -0.00012 0.00000 -0.00521 -0.00522 -1.40412 D33 2.29561 0.00025 0.00000 0.00486 0.00487 2.30048 D34 0.47487 0.00007 0.00000 -0.00195 -0.00196 0.47291 D35 0.94464 0.00016 0.00000 0.00617 0.00617 0.95081 D36 3.08498 0.00044 0.00000 0.01178 0.01178 3.09676 D37 -1.17675 0.00031 0.00000 0.00940 0.00940 -1.16735 D38 3.09288 -0.00028 0.00000 0.00079 0.00079 3.09367 D39 -1.04997 0.00000 0.00000 0.00640 0.00640 -1.04357 D40 0.97148 -0.00013 0.00000 0.00402 0.00403 0.97551 D41 -1.17294 -0.00007 0.00000 0.00523 0.00522 -1.16772 D42 0.96740 0.00021 0.00000 0.01084 0.01083 0.97823 D43 2.98885 0.00008 0.00000 0.00846 0.00846 2.99731 D44 -0.83531 0.00000 0.00000 0.00523 0.00525 -0.83007 D45 1.45279 -0.00003 0.00000 0.00099 0.00099 1.45378 D46 0.03571 0.00003 0.00000 0.00424 0.00424 0.03995 D47 -0.47121 -0.00006 0.00000 -0.00363 -0.00362 -0.47484 D48 0.48677 -0.00004 0.00000 -0.00336 -0.00336 0.48341 D49 -1.87177 -0.00003 0.00000 -0.00260 -0.00260 -1.87437 D50 -0.91379 -0.00001 0.00000 -0.00234 -0.00233 -0.91612 D51 0.92331 0.00005 0.00000 -0.00224 -0.00223 0.92107 D52 1.88129 0.00007 0.00000 -0.00197 -0.00197 1.87932 D53 -0.42675 -0.00004 0.00000 -0.00155 -0.00154 -0.42830 D54 -2.33764 -0.00004 0.00000 0.00084 0.00085 -2.33679 D55 1.39630 -0.00014 0.00000 -0.00402 -0.00401 1.39228 D56 1.59789 0.00009 0.00000 -0.00121 -0.00120 1.59668 D57 -0.31300 0.00010 0.00000 0.00118 0.00119 -0.31181 D58 -2.86225 0.00000 0.00000 -0.00367 -0.00368 -2.86593 D59 -1.18770 -0.00001 0.00000 -0.00242 -0.00242 -1.19011 D60 -3.09859 0.00000 0.00000 -0.00003 -0.00002 -3.09860 D61 0.63535 -0.00010 0.00000 -0.00489 -0.00489 0.63046 D62 2.34195 -0.00001 0.00000 -0.00070 -0.00070 2.34125 D63 -1.38343 0.00008 0.00000 -0.00021 -0.00021 -1.38364 D64 0.31726 -0.00013 0.00000 -0.00066 -0.00066 0.31660 D65 2.87505 -0.00004 0.00000 -0.00017 -0.00016 2.87489 D66 3.10388 -0.00006 0.00000 -0.00005 -0.00005 3.10383 D67 -0.62150 0.00003 0.00000 0.00044 0.00044 -0.62106 D68 0.38393 -0.00010 0.00000 -0.00263 -0.00263 0.38130 D69 2.30850 -0.00010 0.00000 -0.00430 -0.00432 2.30418 D70 -1.39631 -0.00002 0.00000 -0.00020 -0.00020 -1.39651 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.012427 0.001800 NO RMS Displacement 0.002989 0.001200 NO Predicted change in Energy=-2.030302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776750 -1.292835 -0.562400 2 1 0 -0.916271 -1.454458 -1.616853 3 6 0 -1.027019 -0.024119 -0.054778 4 1 0 -1.617377 0.663502 -0.634874 5 1 0 -1.134921 0.099254 1.006961 6 6 0 0.018987 -2.188744 0.140535 7 1 0 0.226517 -3.150140 -0.295202 8 1 0 -0.036575 -2.200450 1.213232 9 6 0 1.587013 -0.048939 0.514902 10 1 0 1.722192 0.120717 1.568370 11 6 0 1.838765 -1.321200 0.016220 12 1 0 2.423692 -2.006547 0.604930 13 1 0 1.959702 -1.448218 -1.043632 14 6 0 0.793477 0.842990 -0.195255 15 1 0 0.585262 1.809367 0.229573 16 1 0 0.843872 0.842098 -1.268284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389228 2.120899 0.000000 4 H 2.130530 2.437537 1.076038 0.000000 5 H 2.128166 3.057160 1.074315 1.801878 0.000000 6 C 1.389233 2.121861 2.412027 3.378499 2.705019 7 H 2.127798 2.434761 3.376561 4.249610 3.756022 8 H 2.127086 3.056100 2.706519 3.757214 2.556863 9 C 2.880145 3.575792 2.675503 3.478171 2.770019 10 H 3.575335 4.425868 3.195895 4.037527 2.911826 11 C 2.678904 3.205449 3.146455 4.038302 3.441230 12 H 3.480643 4.049255 4.033936 4.999651 4.154485 13 H 2.782786 2.932548 3.453461 4.173960 4.021975 14 C 2.676221 3.197256 2.021341 2.457172 2.391063 15 H 3.479361 4.039361 2.458043 2.629048 2.547125 16 H 2.771755 2.914408 2.392313 2.547715 3.105507 6 7 8 9 10 6 C 0.000000 7 H 1.075741 0.000000 8 H 1.074199 1.801805 0.000000 9 C 2.679109 3.482049 2.784368 0.000000 10 H 3.205188 4.050734 2.933803 1.075571 0.000000 11 C 2.019822 2.457915 2.392242 1.389500 2.121765 12 H 2.455904 2.635454 2.541760 2.130813 2.438354 13 H 2.391026 2.541774 3.105545 2.127417 3.056227 14 C 3.147062 4.034417 3.454758 1.389086 2.120039 15 H 4.038995 5.000079 4.175272 2.130310 2.436498 16 H 3.442558 4.155235 4.023706 2.127430 3.055886 11 12 13 14 15 11 C 0.000000 12 H 1.076299 0.000000 13 H 1.074264 1.801325 0.000000 14 C 2.412689 3.379017 2.707297 0.000000 15 H 3.378940 4.252283 3.757924 1.075972 0.000000 16 H 2.705480 3.757597 2.557556 1.074211 1.801684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413102 -0.010125 -0.277237 2 1 0 1.806467 -0.016948 -1.278574 3 6 0 0.968682 -1.211349 0.260821 4 1 0 1.286849 -2.135123 -0.190034 5 1 0 0.807361 -1.278319 1.320841 6 6 0 0.985329 1.200608 0.252956 7 1 0 1.316106 2.114347 -0.208439 8 1 0 0.836587 1.278368 1.313961 9 6 0 -1.413171 0.007189 0.276946 10 1 0 -1.806146 0.004837 1.278154 11 6 0 -0.970150 1.212999 -0.252644 12 1 0 -1.286212 2.133090 0.207743 13 1 0 -0.818952 1.289113 -1.313488 14 6 0 -0.984178 -1.199635 -0.260735 15 1 0 -1.314524 -2.119062 0.190089 16 1 0 -0.825222 -1.268424 -1.320892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912276 4.0321297 2.4708912 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7466326874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000406 0.000303 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619314971 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194513 0.000843756 0.000172670 2 1 0.000068837 -0.000037652 0.000018097 3 6 -0.000111630 -0.000084231 -0.000145162 4 1 -0.000006954 -0.000044285 0.000034925 5 1 -0.000193739 -0.000155403 -0.000118741 6 6 0.000077061 -0.000062572 0.000006083 7 1 0.000237069 -0.000293708 0.000179517 8 1 0.000132884 0.000024791 0.000035098 9 6 -0.000227227 0.000159407 -0.000103391 10 1 0.000054755 -0.000099409 0.000231813 11 6 -0.000164004 -0.000489605 -0.000129480 12 1 0.000002818 0.000266100 -0.000105442 13 1 -0.000045961 0.000036346 -0.000023681 14 6 0.000325217 -0.000109165 -0.000089092 15 1 -0.000030293 -0.000023802 0.000025322 16 1 0.000075678 0.000069433 0.000011464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843756 RMS 0.000192130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417939 RMS 0.000085625 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08010 -0.00153 0.00863 0.01198 0.01355 Eigenvalues --- 0.01488 0.01756 0.01941 0.01982 0.02113 Eigenvalues --- 0.02329 0.02382 0.02946 0.03221 0.03484 Eigenvalues --- 0.04212 0.04511 0.05251 0.05837 0.06509 Eigenvalues --- 0.06737 0.07680 0.08850 0.09689 0.10283 Eigenvalues --- 0.13980 0.16132 0.19752 0.28959 0.31413 Eigenvalues --- 0.32494 0.33637 0.36958 0.37727 0.38175 Eigenvalues --- 0.39226 0.39606 0.39820 0.39923 0.40058 Eigenvalues --- 0.46082 0.54435 Eigenvectors required to have negative eigenvalues: R10 R11 D21 D6 R14 1 -0.39788 -0.25397 -0.16391 0.15813 0.15608 R3 D25 D60 R15 D1 1 0.15579 -0.15472 -0.15414 -0.15349 -0.15149 RFO step: Lambda0=1.649577821D-06 Lambda=-1.56118365D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.03336268 RMS(Int)= 0.00487529 Iteration 2 RMS(Cart)= 0.00365318 RMS(Int)= 0.00061816 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00061810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00002 0.00000 -0.00060 -0.00060 2.03246 R2 2.62526 -0.00027 0.00000 0.00055 0.00077 2.62603 R3 2.62527 0.00042 0.00000 0.00222 0.00244 2.62771 R4 5.44268 -0.00004 0.00000 0.00103 0.00076 5.44344 R5 2.03342 -0.00004 0.00000 -0.00108 -0.00108 2.03234 R6 2.03016 -0.00006 0.00000 -0.00270 -0.00287 2.02729 R7 5.50255 0.00024 0.00000 -0.00862 -0.00835 5.49421 R8 2.03286 0.00025 0.00000 0.00480 0.00492 2.03778 R9 2.02994 -0.00001 0.00000 0.00106 0.00128 2.03122 R10 3.81691 -0.00009 0.00000 0.00396 0.00283 3.81974 R11 4.98029 -0.00008 0.00000 -0.06917 -0.06819 4.91209 R12 5.54408 -0.00011 0.00000 -0.26033 -0.26134 5.28274 R13 2.03253 0.00018 0.00000 0.00859 0.00858 2.04111 R14 2.62577 0.00012 0.00000 -0.00258 -0.00155 2.62423 R15 2.62499 -0.00023 0.00000 0.00402 0.00402 2.62901 R16 2.03391 -0.00017 0.00000 -0.00987 -0.00951 2.02440 R17 2.03007 0.00001 0.00000 -0.00016 -0.00016 2.02990 R18 2.03329 -0.00001 0.00000 -0.00010 -0.00010 2.03319 R19 2.02997 -0.00001 0.00000 0.00032 0.00032 2.03029 A1 2.06231 -0.00002 0.00000 0.00942 0.00935 2.07166 A2 2.06386 -0.00006 0.00000 0.00124 0.00128 2.06513 A3 2.13876 -0.00002 0.00000 0.02092 0.02072 2.15948 A4 2.10279 0.00009 0.00000 -0.00815 -0.00822 2.09456 A5 1.17749 0.00010 0.00000 0.00190 0.00180 1.17929 A6 1.18010 -0.00001 0.00000 -0.01610 -0.01618 1.16392 A7 2.07767 0.00004 0.00000 0.00313 0.00315 2.08082 A8 2.07612 -0.00009 0.00000 -0.01831 -0.01844 2.05768 A9 1.98701 0.00003 0.00000 0.00258 0.00249 1.98951 A10 1.66377 0.00004 0.00000 -0.00459 -0.00488 1.65889 A11 2.07361 0.00019 0.00000 0.03833 0.03825 2.11186 A12 2.07451 -0.00006 0.00000 -0.01567 -0.01476 2.05975 A13 1.78025 -0.00005 0.00000 -0.00782 -0.00853 1.77171 A14 1.98748 -0.00011 0.00000 -0.01661 -0.01711 1.97037 A15 1.75699 -0.00006 0.00000 0.00473 0.00493 1.76192 A16 1.68378 0.00005 0.00000 -0.00970 -0.01030 1.67348 A17 1.19683 -0.00002 0.00000 0.02702 0.02583 1.22265 A18 1.65214 0.00002 0.00000 0.06079 0.06080 1.71294 A19 2.13842 -0.00007 0.00000 -0.04562 -0.04566 2.09276 A20 1.17993 0.00005 0.00000 -0.00415 -0.00498 1.17495 A21 1.17802 0.00004 0.00000 0.00740 0.00792 1.18594 A22 2.06369 -0.00005 0.00000 -0.00696 -0.00677 2.05692 A23 2.06150 0.00002 0.00000 0.01003 0.00982 2.07133 A24 2.10359 0.00004 0.00000 -0.01319 -0.01381 2.08978 A25 0.90538 0.00001 0.00000 0.00485 0.00476 0.91013 A26 1.25211 -0.00002 0.00000 0.01488 0.01432 1.26643 A27 1.24643 0.00005 0.00000 0.05152 0.05098 1.29742 A28 1.78027 -0.00001 0.00000 -0.02197 -0.02195 1.75833 A29 1.75430 0.00005 0.00000 -0.00355 -0.00389 1.75041 A30 1.68239 0.00005 0.00000 0.01733 0.01681 1.69920 A31 2.07738 -0.00011 0.00000 0.00903 0.00950 2.08689 A32 2.07457 0.00002 0.00000 -0.00551 -0.00563 2.06895 A33 1.98577 0.00005 0.00000 0.00166 0.00172 1.98749 A34 1.19867 0.00003 0.00000 0.03829 0.03775 1.23643 A35 2.07760 -0.00002 0.00000 0.00126 0.00125 2.07885 A36 2.07527 0.00000 0.00000 -0.00705 -0.00705 2.06821 A37 1.98692 0.00000 0.00000 0.00244 0.00243 1.98936 D1 0.31584 0.00000 0.00000 -0.01405 -0.01396 0.30189 D2 2.87603 -0.00002 0.00000 -0.03656 -0.03620 2.83983 D3 3.10367 0.00002 0.00000 -0.00580 -0.00601 3.09766 D4 -0.61932 0.00000 0.00000 -0.02831 -0.02825 -0.64758 D5 2.34052 0.00002 0.00000 0.00891 0.00886 2.34939 D6 -1.38247 0.00000 0.00000 -0.01360 -0.01338 -1.39585 D7 -0.31311 -0.00001 0.00000 -0.02479 -0.02441 -0.33752 D8 -2.86393 -0.00002 0.00000 -0.03026 -0.03033 -2.89425 D9 1.59706 -0.00003 0.00000 -0.00811 -0.00777 1.58929 D10 -3.10063 -0.00004 0.00000 -0.03466 -0.03394 -3.13458 D11 0.63173 -0.00006 0.00000 -0.04013 -0.03985 0.59188 D12 -1.19047 -0.00007 0.00000 -0.01797 -0.01730 -1.20777 D13 -2.33851 0.00001 0.00000 -0.04226 -0.04173 -2.38024 D14 1.39385 -0.00001 0.00000 -0.04773 -0.04764 1.34621 D15 -0.42835 -0.00002 0.00000 -0.02558 -0.02508 -0.45343 D16 3.13148 0.00005 0.00000 0.06349 0.06308 -3.08863 D17 -1.22951 0.00004 0.00000 0.06228 0.06261 -1.16690 D18 1.21292 0.00000 0.00000 0.03794 0.03793 1.25086 D19 1.21230 0.00002 0.00000 0.05553 0.05495 1.26724 D20 3.13449 0.00000 0.00000 0.05431 0.05448 -3.09421 D21 -0.70626 -0.00004 0.00000 0.02998 0.02980 -0.67646 D22 -1.22929 -0.00002 0.00000 0.05220 0.05145 -1.17784 D23 0.69291 -0.00004 0.00000 0.05098 0.05098 0.74389 D24 3.13534 -0.00008 0.00000 0.02665 0.02630 -3.12154 D25 1.40414 -0.00003 0.00000 -0.00877 -0.00924 1.39490 D26 -2.29013 -0.00004 0.00000 -0.02953 -0.02967 -2.31980 D27 -1.45183 -0.00010 0.00000 -0.01217 -0.01164 -1.46347 D28 -0.04951 -0.00002 0.00000 0.04215 0.04231 -0.00720 D29 2.30510 -0.00005 0.00000 -0.01592 -0.01778 2.28732 D30 -1.39918 -0.00003 0.00000 -0.01159 -0.01259 -1.41178 D31 0.38200 -0.00003 0.00000 -0.02500 -0.02668 0.35532 D32 -1.40412 0.00005 0.00000 -0.00135 -0.00259 -1.40671 D33 2.30048 -0.00005 0.00000 -0.02444 -0.02612 2.27436 D34 0.47291 0.00001 0.00000 -0.02111 -0.02286 0.45005 D35 0.95081 -0.00003 0.00000 0.06426 0.06397 1.01478 D36 3.09676 -0.00014 0.00000 0.06484 0.06515 -3.12127 D37 -1.16735 -0.00007 0.00000 0.07031 0.07048 -1.09687 D38 3.09367 0.00013 0.00000 0.10477 0.10423 -3.08528 D39 -1.04357 0.00003 0.00000 0.10534 0.10542 -0.93815 D40 0.97551 0.00010 0.00000 0.11081 0.11075 1.08626 D41 -1.16772 0.00002 0.00000 0.08594 0.08479 -1.08293 D42 0.97823 -0.00008 0.00000 0.08652 0.08597 1.06420 D43 2.99731 -0.00001 0.00000 0.09199 0.09130 3.08860 D44 -0.83007 0.00003 0.00000 0.07894 0.07924 -0.75083 D45 1.45378 -0.00005 0.00000 0.00642 0.00713 1.46091 D46 0.03995 0.00002 0.00000 0.02648 0.02737 0.06732 D47 -0.47484 0.00006 0.00000 -0.02580 -0.02496 -0.49980 D48 0.48341 0.00006 0.00000 -0.03188 -0.03106 0.45235 D49 -1.87437 0.00005 0.00000 0.00314 0.00429 -1.87008 D50 -0.91612 0.00005 0.00000 -0.00294 -0.00181 -0.91793 D51 0.92107 0.00009 0.00000 -0.03053 -0.03009 0.89098 D52 1.87932 0.00009 0.00000 -0.03662 -0.03618 1.84313 D53 -0.42830 -0.00006 0.00000 -0.02279 -0.02223 -0.45052 D54 -2.33679 -0.00007 0.00000 -0.00769 -0.00682 -2.34360 D55 1.39228 0.00000 0.00000 -0.01771 -0.01770 1.37458 D56 1.59668 -0.00011 0.00000 -0.07562 -0.07540 1.52128 D57 -0.31181 -0.00012 0.00000 -0.06052 -0.05999 -0.37180 D58 -2.86593 -0.00005 0.00000 -0.07054 -0.07087 -2.93680 D59 -1.19011 -0.00014 0.00000 -0.04590 -0.04552 -1.23563 D60 -3.09860 -0.00015 0.00000 -0.03080 -0.03011 -3.12871 D61 0.63046 -0.00008 0.00000 -0.04082 -0.04099 0.58947 D62 2.34125 -0.00008 0.00000 -0.02294 -0.02272 2.31853 D63 -1.38364 -0.00011 0.00000 -0.02832 -0.02810 -1.41173 D64 0.31660 -0.00001 0.00000 0.02869 0.02879 0.34538 D65 2.87489 -0.00005 0.00000 0.02331 0.02341 2.89830 D66 3.10383 0.00001 0.00000 -0.00436 -0.00468 3.09915 D67 -0.62106 -0.00002 0.00000 -0.00974 -0.01005 -0.63112 D68 0.38130 0.00005 0.00000 -0.02442 -0.02615 0.35515 D69 2.30418 0.00002 0.00000 -0.04977 -0.05158 2.25260 D70 -1.39651 -0.00005 0.00000 -0.04272 -0.04371 -1.44022 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.172368 0.001800 NO RMS Displacement 0.034614 0.001200 NO Predicted change in Energy=-2.826191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774669 -1.299290 -0.566682 2 1 0 -0.918765 -1.490300 -1.615262 3 6 0 -1.021666 -0.020864 -0.081188 4 1 0 -1.604668 0.662016 -0.673149 5 1 0 -1.152726 0.097570 0.976965 6 6 0 0.020661 -2.177841 0.160749 7 1 0 0.227964 -3.171229 -0.203989 8 1 0 -0.021255 -2.126575 1.233583 9 6 0 1.587106 -0.062406 0.524039 10 1 0 1.688390 0.055827 1.592869 11 6 0 1.840409 -1.316052 -0.016927 12 1 0 2.438261 -2.016839 0.529960 13 1 0 1.931625 -1.405932 -1.083445 14 6 0 0.798386 0.844781 -0.176250 15 1 0 0.575956 1.798327 0.269708 16 1 0 0.875555 0.871083 -1.247535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075532 0.000000 3 C 1.389634 2.126785 0.000000 4 H 2.132358 2.447551 1.075469 0.000000 5 H 2.115890 3.048887 1.072796 1.801589 0.000000 6 C 1.390524 2.123546 2.407806 3.376665 2.687107 7 H 2.154293 2.476328 3.391380 4.274625 3.739787 8 H 2.119667 3.053898 2.676465 3.730826 2.508566 9 C 2.880545 3.590944 2.678380 3.485035 2.781621 10 H 3.544949 4.413601 3.186339 4.043084 2.907408 11 C 2.672292 3.193443 3.142151 4.026405 3.456155 12 H 3.469931 4.018563 4.040856 4.996900 4.191149 13 H 2.757253 2.900805 3.412457 4.117052 4.002378 14 C 2.687746 3.236042 2.017664 2.460687 2.386434 15 H 3.481231 4.074601 2.446422 2.633496 2.526089 16 H 2.810217 2.988467 2.399038 2.554434 3.108158 6 7 8 9 10 6 C 0.000000 7 H 1.078345 0.000000 8 H 1.074876 1.794443 0.000000 9 C 2.657216 3.470169 2.711286 0.000000 10 H 3.133937 3.971831 2.795506 1.080109 0.000000 11 C 2.021319 2.465087 2.384642 1.388680 2.120520 12 H 2.450924 2.599368 2.560536 2.131738 2.447044 13 H 2.407415 2.606181 3.114753 2.123148 3.059177 14 C 3.139214 4.056413 3.389454 1.391212 2.131745 15 H 4.016234 5.004196 4.085410 2.132941 2.454500 16 H 3.465551 4.224767 3.993266 2.125131 3.064839 11 12 13 14 15 11 C 0.000000 12 H 1.071268 0.000000 13 H 1.074179 1.798045 0.000000 14 C 2.404245 3.372950 2.678235 0.000000 15 H 3.373478 4.253399 3.733114 1.075920 0.000000 16 H 2.688661 3.733850 2.515354 1.074383 1.803210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415381 0.040987 -0.281045 2 1 0 1.823127 0.071836 -1.275812 3 6 0 1.007365 -1.182976 0.235212 4 1 0 1.352262 -2.089798 -0.228850 5 1 0 0.872511 -1.260174 1.296695 6 6 0 0.937959 1.223529 0.273230 7 1 0 1.238964 2.181909 -0.118856 8 1 0 0.749241 1.245124 1.331189 9 6 0 -1.407371 -0.025457 0.289210 10 1 0 -1.750512 -0.006180 1.313182 11 6 0 -1.004748 1.174176 -0.282813 12 1 0 -1.346750 2.099775 0.134219 13 1 0 -0.844861 1.208406 -1.344475 14 6 0 -0.952973 -1.229132 -0.240091 15 1 0 -1.239358 -2.151076 0.234891 16 1 0 -0.828307 -1.306575 -1.304403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6025039 4.0363975 2.4816870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9286127321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000282 -0.000807 -0.015654 Ang= 1.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618801228 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422758 -0.003795932 -0.001600575 2 1 0.000258650 0.000411017 -0.000287133 3 6 0.000482445 -0.000907790 0.000470943 4 1 -0.000144554 0.000059075 -0.000241733 5 1 -0.000073807 0.001669500 0.001138251 6 6 -0.000628212 -0.000383801 0.002467232 7 1 -0.001271366 0.002904097 -0.002577378 8 1 -0.000234083 -0.000532687 -0.000011177 9 6 -0.000960663 -0.000606741 0.000878366 10 1 0.001043321 0.001385617 -0.003421829 11 6 -0.001152342 0.002340773 -0.000871563 12 1 0.001399919 -0.002185232 0.002355857 13 1 0.000286360 -0.000338462 -0.000035023 14 6 -0.000415041 -0.000312405 0.001869362 15 1 0.000231057 0.000116064 -0.000183133 16 1 -0.000244443 0.000176909 0.000049533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795932 RMS 0.001363298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002965492 RMS 0.000639208 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07499 0.00298 0.00440 0.01050 0.01388 Eigenvalues --- 0.01568 0.01894 0.01977 0.02072 0.02124 Eigenvalues --- 0.02367 0.02388 0.03003 0.03208 0.03489 Eigenvalues --- 0.04218 0.04568 0.05392 0.05835 0.06517 Eigenvalues --- 0.06781 0.07676 0.08850 0.09796 0.10302 Eigenvalues --- 0.13994 0.16140 0.19759 0.29180 0.31734 Eigenvalues --- 0.32596 0.33821 0.37107 0.37837 0.38321 Eigenvalues --- 0.39228 0.39608 0.39823 0.39927 0.40059 Eigenvalues --- 0.46183 0.54506 Eigenvectors required to have negative eigenvalues: R10 R11 D25 D60 R15 1 0.40025 0.25442 0.15693 0.15627 0.15450 D6 D21 D10 R14 D1 1 -0.15449 0.15233 0.15063 -0.15059 0.15056 RFO step: Lambda0=7.528636402D-06 Lambda=-9.10049262D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02417730 RMS(Int)= 0.00068376 Iteration 2 RMS(Cart)= 0.00051171 RMS(Int)= 0.00031357 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00031357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00017 0.00000 0.00049 0.00049 2.03295 R2 2.62603 0.00087 0.00000 0.00021 0.00029 2.62632 R3 2.62771 -0.00197 0.00000 -0.00317 -0.00310 2.62461 R4 5.44344 0.00009 0.00000 -0.00021 -0.00030 5.44314 R5 2.03234 0.00025 0.00000 0.00125 0.00125 2.03360 R6 2.02729 0.00087 0.00000 0.00274 0.00264 2.02993 R7 5.49421 -0.00037 0.00000 0.02754 0.02768 5.52189 R8 2.03778 -0.00203 0.00000 -0.00533 -0.00526 2.03252 R9 2.03122 0.00022 0.00000 -0.00074 -0.00061 2.03061 R10 3.81974 -0.00018 0.00000 -0.00616 -0.00670 3.81304 R11 4.91209 0.00044 0.00000 0.05308 0.05356 4.96566 R12 5.28274 0.00076 0.00000 0.19277 0.19220 5.47494 R13 2.04111 -0.00297 0.00000 -0.00896 -0.00891 2.03220 R14 2.62423 -0.00030 0.00000 0.00095 0.00146 2.62568 R15 2.62901 -0.00064 0.00000 -0.00292 -0.00292 2.62609 R16 2.02440 0.00285 0.00000 0.00939 0.00959 2.03399 R17 2.02990 0.00009 0.00000 0.00031 0.00031 2.03021 R18 2.03319 -0.00002 0.00000 0.00019 0.00019 2.03338 R19 2.03029 -0.00006 0.00000 -0.00022 -0.00022 2.03006 A1 2.07166 -0.00002 0.00000 -0.00857 -0.00861 2.06305 A2 2.06513 0.00032 0.00000 -0.00072 -0.00068 2.06445 A3 2.15948 -0.00019 0.00000 -0.01723 -0.01735 2.14213 A4 2.09456 -0.00035 0.00000 0.00744 0.00738 2.10194 A5 1.17929 -0.00025 0.00000 0.00126 0.00121 1.18050 A6 1.16392 0.00007 0.00000 0.01137 0.01134 1.17525 A7 2.08082 -0.00053 0.00000 -0.00492 -0.00492 2.07591 A8 2.05768 0.00108 0.00000 0.01756 0.01745 2.07513 A9 1.98951 -0.00034 0.00000 -0.00256 -0.00258 1.98693 A10 1.65889 -0.00088 0.00000 -0.00107 -0.00122 1.65767 A11 2.11186 -0.00154 0.00000 -0.03226 -0.03229 2.07957 A12 2.05975 0.00052 0.00000 0.00940 0.00979 2.06954 A13 1.77171 0.00017 0.00000 0.00635 0.00601 1.77772 A14 1.97037 0.00100 0.00000 0.01704 0.01680 1.98717 A15 1.76192 0.00014 0.00000 -0.00266 -0.00266 1.75925 A16 1.67348 -0.00017 0.00000 0.00941 0.00914 1.68263 A17 1.22265 0.00043 0.00000 -0.01848 -0.01908 1.20358 A18 1.71294 -0.00066 0.00000 -0.04506 -0.04503 1.66791 A19 2.09276 0.00067 0.00000 0.03674 0.03675 2.12951 A20 1.17495 -0.00046 0.00000 0.00193 0.00150 1.17645 A21 1.18594 0.00040 0.00000 -0.00576 -0.00543 1.18051 A22 2.05692 0.00040 0.00000 0.00473 0.00484 2.06176 A23 2.07133 -0.00074 0.00000 -0.00811 -0.00821 2.06312 A24 2.08978 0.00043 0.00000 0.01163 0.01128 2.10106 A25 0.91013 0.00018 0.00000 -0.00348 -0.00351 0.90663 A26 1.26643 0.00033 0.00000 -0.01315 -0.01340 1.25303 A27 1.29742 -0.00011 0.00000 -0.03802 -0.03828 1.25914 A28 1.75833 0.00022 0.00000 0.01730 0.01734 1.77567 A29 1.75041 -0.00024 0.00000 0.00635 0.00618 1.75659 A30 1.69920 -0.00028 0.00000 -0.01235 -0.01263 1.68657 A31 2.08689 0.00041 0.00000 -0.00784 -0.00768 2.07921 A32 2.06895 -0.00017 0.00000 0.00322 0.00317 2.07212 A33 1.98749 -0.00009 0.00000 -0.00203 -0.00200 1.98549 A34 1.23643 -0.00089 0.00000 -0.03091 -0.03117 1.20526 A35 2.07885 -0.00011 0.00000 -0.00221 -0.00221 2.07664 A36 2.06821 0.00038 0.00000 0.00587 0.00588 2.07409 A37 1.98936 -0.00026 0.00000 -0.00303 -0.00303 1.98633 D1 0.30189 0.00006 0.00000 0.00851 0.00856 0.31045 D2 2.83983 0.00032 0.00000 0.02538 0.02556 2.86539 D3 3.09766 -0.00004 0.00000 0.00236 0.00229 3.09995 D4 -0.64758 0.00021 0.00000 0.01923 0.01928 -0.62829 D5 2.34939 -0.00025 0.00000 -0.00931 -0.00934 2.34005 D6 -1.39585 0.00000 0.00000 0.00756 0.00766 -1.38820 D7 -0.33752 0.00012 0.00000 0.01467 0.01488 -0.32264 D8 -2.89425 -0.00018 0.00000 0.01969 0.01967 -2.87459 D9 1.58929 -0.00026 0.00000 0.00168 0.00183 1.59112 D10 -3.13458 0.00030 0.00000 0.02234 0.02271 -3.11187 D11 0.59188 -0.00001 0.00000 0.02736 0.02749 0.61937 D12 -1.20777 -0.00009 0.00000 0.00935 0.00966 -1.19811 D13 -2.38024 0.00039 0.00000 0.03003 0.03035 -2.34989 D14 1.34621 0.00008 0.00000 0.03506 0.03513 1.38134 D15 -0.45343 0.00001 0.00000 0.01704 0.01730 -0.43613 D16 -3.08863 -0.00038 0.00000 -0.04302 -0.04321 -3.13184 D17 -1.16690 -0.00028 0.00000 -0.04518 -0.04500 -1.21190 D18 1.25086 0.00044 0.00000 -0.02315 -0.02317 1.22769 D19 1.26724 -0.00025 0.00000 -0.03659 -0.03687 1.23037 D20 -3.09421 -0.00015 0.00000 -0.03876 -0.03866 -3.13287 D21 -0.67646 0.00058 0.00000 -0.01673 -0.01683 -0.69329 D22 -1.17784 0.00009 0.00000 -0.03377 -0.03413 -1.21197 D23 0.74389 0.00019 0.00000 -0.03593 -0.03592 0.70797 D24 -3.12154 0.00091 0.00000 -0.01391 -0.01408 -3.13563 D25 1.39490 -0.00022 0.00000 0.00377 0.00356 1.39846 D26 -2.31980 -0.00007 0.00000 0.01852 0.01848 -2.30132 D27 -1.46347 0.00086 0.00000 0.01160 0.01188 -1.45159 D28 -0.00720 0.00044 0.00000 -0.02672 -0.02665 -0.03385 D29 2.28732 0.00032 0.00000 0.01296 0.01200 2.29932 D30 -1.41178 0.00052 0.00000 0.00686 0.00624 -1.40554 D31 0.35532 0.00068 0.00000 0.02095 0.02004 0.37536 D32 -1.40671 -0.00015 0.00000 0.00004 -0.00056 -1.40727 D33 2.27436 0.00039 0.00000 0.02050 0.01974 2.29410 D34 0.45005 0.00009 0.00000 0.01541 0.01459 0.46464 D35 1.01478 0.00030 0.00000 -0.04376 -0.04391 0.97087 D36 -3.12127 0.00073 0.00000 -0.04411 -0.04392 3.11800 D37 -1.09687 0.00051 0.00000 -0.04803 -0.04795 -1.14482 D38 -3.08528 -0.00126 0.00000 -0.07751 -0.07778 3.12013 D39 -0.93815 -0.00083 0.00000 -0.07786 -0.07778 -1.01593 D40 1.08626 -0.00105 0.00000 -0.08178 -0.08181 1.00444 D41 -1.08293 -0.00024 0.00000 -0.05790 -0.05846 -1.14140 D42 1.06420 0.00019 0.00000 -0.05825 -0.05847 1.00573 D43 3.08860 -0.00003 0.00000 -0.06217 -0.06250 3.02610 D44 -0.75083 -0.00060 0.00000 -0.05736 -0.05709 -0.80793 D45 1.46091 0.00029 0.00000 -0.00408 -0.00371 1.45720 D46 0.06732 -0.00019 0.00000 -0.01594 -0.01547 0.05185 D47 -0.49980 -0.00039 0.00000 0.01449 0.01485 -0.48495 D48 0.45235 -0.00022 0.00000 0.01947 0.01994 0.47229 D49 -1.87008 -0.00030 0.00000 -0.00566 -0.00512 -1.87521 D50 -0.91793 -0.00013 0.00000 -0.00068 -0.00003 -0.91796 D51 0.89098 0.00005 0.00000 0.02000 0.02014 0.91112 D52 1.84313 0.00022 0.00000 0.02498 0.02524 1.86837 D53 -0.45052 0.00020 0.00000 0.01473 0.01501 -0.43551 D54 -2.34360 0.00020 0.00000 -0.00136 -0.00091 -2.34451 D55 1.37458 -0.00005 0.00000 0.01173 0.01174 1.38632 D56 1.52128 0.00070 0.00000 0.05681 0.05693 1.57821 D57 -0.37180 0.00069 0.00000 0.04071 0.04101 -0.33079 D58 -2.93680 0.00045 0.00000 0.05380 0.05366 -2.88314 D59 -1.23563 0.00061 0.00000 0.03533 0.03551 -1.20012 D60 -3.12871 0.00060 0.00000 0.01923 0.01960 -3.10912 D61 0.58947 0.00036 0.00000 0.03233 0.03224 0.62171 D62 2.31853 0.00076 0.00000 0.01884 0.01898 2.33751 D63 -1.41173 0.00069 0.00000 0.01901 0.01914 -1.39259 D64 0.34538 -0.00033 0.00000 -0.02297 -0.02293 0.32246 D65 2.89830 -0.00041 0.00000 -0.02280 -0.02276 2.87554 D66 3.09915 0.00001 0.00000 0.00154 0.00136 3.10051 D67 -0.63112 -0.00007 0.00000 0.00170 0.00153 -0.62959 D68 0.35515 -0.00007 0.00000 0.02037 0.01948 0.37462 D69 2.25260 0.00019 0.00000 0.04252 0.04158 2.29418 D70 -1.44022 0.00038 0.00000 0.03177 0.03128 -1.40894 Item Value Threshold Converged? Maximum Force 0.002965 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.125123 0.001800 NO RMS Displacement 0.024241 0.001200 NO Predicted change in Energy=-5.085206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774871 -1.296143 -0.562784 2 1 0 -0.913491 -1.465924 -1.616011 3 6 0 -1.027386 -0.023863 -0.063735 4 1 0 -1.614574 0.659334 -0.652389 5 1 0 -1.145572 0.103917 0.996262 6 6 0 0.020278 -2.185677 0.148180 7 1 0 0.224916 -3.155169 -0.270201 8 1 0 -0.032807 -2.177872 1.221393 9 6 0 1.588760 -0.053362 0.516743 10 1 0 1.719057 0.102779 1.572732 11 6 0 1.838057 -1.321402 0.006351 12 1 0 2.431376 -2.010613 0.582091 13 1 0 1.948310 -1.437894 -1.055951 14 6 0 0.794103 0.843717 -0.186776 15 1 0 0.584325 1.805794 0.247067 16 1 0 0.850083 0.854656 -1.259525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075792 0.000000 3 C 1.389787 2.121809 0.000000 4 H 2.130028 2.436556 1.076133 0.000000 5 H 2.127959 3.056507 1.074192 1.801805 0.000000 6 C 1.388886 2.121872 2.411627 3.377534 2.705677 7 H 2.131000 2.441460 3.378752 4.252085 3.755504 8 H 2.124005 3.055052 2.698240 3.750038 2.548625 9 C 2.880388 3.578440 2.679933 3.483698 2.780512 10 H 3.568906 4.422581 3.199533 4.046482 2.922057 11 C 2.674312 3.197493 3.146312 4.034590 3.451593 12 H 3.478682 4.039366 4.040705 5.002226 4.175803 13 H 2.771106 2.916224 3.440747 4.153958 4.020058 14 C 2.679937 3.208276 2.021301 2.460187 2.389398 15 H 3.482138 4.051994 2.458019 2.637906 2.539729 16 H 2.784216 2.936387 2.393031 2.545839 3.104001 6 7 8 9 10 6 C 0.000000 7 H 1.075563 0.000000 8 H 1.074554 1.801773 0.000000 9 C 2.672591 3.478586 2.763974 0.000000 10 H 3.186256 4.030271 2.897211 1.075392 0.000000 11 C 2.017772 2.457927 2.389560 1.389452 2.120377 12 H 2.456078 2.627713 2.551250 2.131925 2.440326 13 H 2.392994 2.556663 3.107843 2.125928 3.055519 14 C 3.144555 4.040052 3.434635 1.389665 2.121414 15 H 4.032340 5.000790 4.147259 2.130276 2.438291 16 H 3.451642 4.177116 4.016301 2.127268 3.056487 11 12 13 14 15 11 C 0.000000 12 H 1.076344 0.000000 13 H 1.074342 1.801261 0.000000 14 C 2.411406 3.379204 2.700630 0.000000 15 H 3.377742 4.253093 3.752309 1.076020 0.000000 16 H 2.704397 3.755237 2.550163 1.074264 1.801418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413194 0.013967 -0.277620 2 1 0 1.809217 0.021103 -1.277841 3 6 0 0.988542 -1.198726 0.252056 4 1 0 1.321085 -2.112931 -0.208060 5 1 0 0.835611 -1.276907 1.312428 6 6 0 0.963801 1.212759 0.260849 7 1 0 1.283875 2.138915 -0.182573 8 1 0 0.803091 1.271494 1.321692 9 6 0 -1.412897 -0.009426 0.278527 10 1 0 -1.796197 -0.007593 1.283289 11 6 0 -0.985094 1.197142 -0.261615 12 1 0 -1.317971 2.118314 0.184648 13 1 0 -0.829638 1.261584 -1.322695 14 6 0 -0.968627 -1.214191 -0.252824 15 1 0 -1.283897 -2.134584 0.206851 16 1 0 -0.818690 -1.288541 -1.313972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5933176 4.0337771 2.4727248 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7854747215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000382 0.000755 0.008336 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619303888 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448238 0.001075486 -0.000246012 2 1 0.000084501 -0.000020045 -0.000033771 3 6 -0.000035016 -0.000598110 -0.000199045 4 1 0.000123855 0.000049707 0.000121094 5 1 -0.000079790 -0.000069100 0.000007111 6 6 0.000111956 0.000123124 0.001040354 7 1 0.000212983 -0.000139143 -0.000268136 8 1 0.000110904 -0.000469319 -0.000158284 9 6 -0.001014391 0.000079517 -0.000420474 10 1 0.000405949 0.000327667 0.000271759 11 6 0.000237323 -0.000365716 -0.000299012 12 1 -0.000332604 0.000199224 0.000079207 13 1 0.000098552 -0.000114209 0.000029214 14 6 0.000672430 -0.000003151 0.000074986 15 1 -0.000120877 -0.000040363 -0.000006556 16 1 -0.000027536 -0.000035569 0.000007565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075486 RMS 0.000349621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619446 RMS 0.000112899 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08110 0.00325 0.00463 0.01160 0.01371 Eigenvalues --- 0.01474 0.01931 0.01977 0.02099 0.02144 Eigenvalues --- 0.02362 0.02378 0.02886 0.03315 0.03527 Eigenvalues --- 0.04203 0.04519 0.05361 0.05848 0.06587 Eigenvalues --- 0.06722 0.07738 0.08910 0.09763 0.10389 Eigenvalues --- 0.13985 0.16153 0.19743 0.29086 0.31722 Eigenvalues --- 0.32554 0.33726 0.36911 0.37696 0.38207 Eigenvalues --- 0.39229 0.39605 0.39823 0.39923 0.40059 Eigenvalues --- 0.46114 0.54468 Eigenvectors required to have negative eigenvalues: R10 R11 D60 R15 R3 1 0.41922 0.24766 0.16346 0.15846 -0.15670 R14 D25 D51 D52 R2 1 -0.15632 0.15559 -0.15529 -0.15334 0.15294 RFO step: Lambda0=2.894940274D-06 Lambda=-5.60174690D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00846183 RMS(Int)= 0.00006693 Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.00003281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00003 0.00000 0.00004 0.00004 2.03299 R2 2.62632 -0.00050 0.00000 -0.00164 -0.00162 2.62469 R3 2.62461 0.00062 0.00000 0.00155 0.00155 2.62617 R4 5.44314 -0.00005 0.00000 -0.00290 -0.00293 5.44022 R5 2.03360 -0.00010 0.00000 -0.00049 -0.00049 2.03310 R6 2.02993 0.00006 0.00000 -0.00035 -0.00036 2.02957 R7 5.52189 0.00008 0.00000 0.00445 0.00447 5.52636 R8 2.03252 0.00029 0.00000 0.00155 0.00156 2.03408 R9 2.03061 -0.00017 0.00000 -0.00095 -0.00094 2.02967 R10 3.81304 -0.00008 0.00000 0.00804 0.00800 3.82103 R11 4.96566 -0.00013 0.00000 0.00650 0.00654 4.97220 R12 5.47494 0.00013 0.00000 0.06094 0.06090 5.53583 R13 2.03220 0.00027 0.00000 0.00207 0.00208 2.03428 R14 2.62568 0.00016 0.00000 -0.00091 -0.00086 2.62483 R15 2.62609 -0.00039 0.00000 -0.00093 -0.00093 2.62516 R16 2.03399 -0.00019 0.00000 -0.00201 -0.00200 2.03200 R17 2.03021 -0.00001 0.00000 -0.00032 -0.00032 2.02989 R18 2.03338 -0.00002 0.00000 -0.00018 -0.00018 2.03320 R19 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 A1 2.06305 0.00007 0.00000 0.00173 0.00173 2.06478 A2 2.06445 -0.00001 0.00000 -0.00208 -0.00208 2.06237 A3 2.14213 -0.00004 0.00000 -0.00556 -0.00555 2.13658 A4 2.10194 -0.00007 0.00000 -0.00046 -0.00046 2.10148 A5 1.18050 0.00001 0.00000 -0.00264 -0.00266 1.17784 A6 1.17525 -0.00003 0.00000 0.00455 0.00456 1.17981 A7 2.07591 0.00009 0.00000 0.00385 0.00386 2.07977 A8 2.07513 0.00002 0.00000 -0.00194 -0.00195 2.07318 A9 1.98693 -0.00009 0.00000 -0.00120 -0.00119 1.98574 A10 1.65767 0.00004 0.00000 -0.00095 -0.00099 1.65668 A11 2.07957 0.00001 0.00000 -0.00139 -0.00142 2.07816 A12 2.06954 0.00008 0.00000 0.00705 0.00711 2.07665 A13 1.77772 -0.00006 0.00000 -0.00039 -0.00042 1.77730 A14 1.98717 -0.00006 0.00000 -0.00288 -0.00291 1.98426 A15 1.75925 -0.00006 0.00000 -0.00517 -0.00516 1.75410 A16 1.68263 0.00008 0.00000 0.00066 0.00063 1.68325 A17 1.20358 -0.00007 0.00000 -0.00233 -0.00238 1.20120 A18 1.66791 -0.00002 0.00000 -0.01217 -0.01218 1.65574 A19 2.12951 0.00003 0.00000 0.01301 0.01299 2.14250 A20 1.17645 0.00010 0.00000 0.00377 0.00375 1.18020 A21 1.18051 0.00000 0.00000 -0.00177 -0.00177 1.17874 A22 2.06176 -0.00009 0.00000 0.00149 0.00144 2.06320 A23 2.06312 0.00006 0.00000 0.00082 0.00078 2.06390 A24 2.10106 0.00007 0.00000 0.00254 0.00251 2.10358 A25 0.90663 -0.00001 0.00000 -0.00363 -0.00364 0.90298 A26 1.25303 -0.00008 0.00000 -0.00620 -0.00625 1.24678 A27 1.25914 -0.00003 0.00000 -0.01342 -0.01343 1.24571 A28 1.77567 -0.00005 0.00000 0.00165 0.00164 1.77731 A29 1.75659 -0.00003 0.00000 -0.00291 -0.00293 1.75366 A30 1.68657 0.00009 0.00000 -0.00210 -0.00212 1.68445 A31 2.07921 -0.00003 0.00000 -0.00243 -0.00240 2.07680 A32 2.07212 0.00002 0.00000 0.00425 0.00425 2.07637 A33 1.98549 0.00002 0.00000 0.00005 0.00004 1.98553 A34 1.20526 0.00006 0.00000 -0.00302 -0.00305 1.20220 A35 2.07664 0.00011 0.00000 0.00186 0.00185 2.07849 A36 2.07409 -0.00003 0.00000 0.00003 0.00003 2.07412 A37 1.98633 -0.00002 0.00000 0.00124 0.00124 1.98757 D1 0.31045 0.00001 0.00000 0.00457 0.00458 0.31503 D2 2.86539 0.00002 0.00000 0.00548 0.00551 2.87090 D3 3.09995 0.00000 0.00000 0.00161 0.00160 3.10155 D4 -0.62829 0.00001 0.00000 0.00252 0.00253 -0.62576 D5 2.34005 -0.00004 0.00000 -0.00321 -0.00320 2.33685 D6 -1.38820 -0.00003 0.00000 -0.00229 -0.00227 -1.39047 D7 -0.32264 0.00002 0.00000 0.00811 0.00813 -0.31452 D8 -2.87459 -0.00001 0.00000 0.00399 0.00398 -2.87060 D9 1.59112 -0.00009 0.00000 0.00094 0.00097 1.59209 D10 -3.11187 0.00002 0.00000 0.01032 0.01035 -3.10152 D11 0.61937 -0.00001 0.00000 0.00620 0.00621 0.62558 D12 -1.19811 -0.00009 0.00000 0.00316 0.00319 -1.19491 D13 -2.34989 0.00008 0.00000 0.01230 0.01230 -2.33759 D14 1.38134 0.00004 0.00000 0.00818 0.00816 1.38951 D15 -0.43613 -0.00004 0.00000 0.00514 0.00515 -0.43099 D16 -3.13184 0.00005 0.00000 -0.01062 -0.01065 3.14069 D17 -1.21190 -0.00001 0.00000 -0.00970 -0.00968 -1.22158 D18 1.22769 -0.00001 0.00000 -0.00798 -0.00797 1.21972 D19 1.23037 -0.00005 0.00000 -0.01242 -0.01247 1.21790 D20 -3.13287 -0.00011 0.00000 -0.01150 -0.01149 3.13882 D21 -0.69329 -0.00011 0.00000 -0.00978 -0.00979 -0.70308 D22 -1.21197 0.00003 0.00000 -0.00953 -0.00959 -1.22156 D23 0.70797 -0.00003 0.00000 -0.00861 -0.00862 0.69935 D24 -3.13563 -0.00003 0.00000 -0.00689 -0.00691 3.14064 D25 1.39846 0.00010 0.00000 0.01013 0.01012 1.40858 D26 -2.30132 0.00016 0.00000 0.01265 0.01265 -2.28866 D27 -1.45159 -0.00005 0.00000 -0.00522 -0.00519 -1.45678 D28 -0.03385 -0.00002 0.00000 -0.01713 -0.01709 -0.05095 D29 2.29932 -0.00009 0.00000 0.00002 -0.00007 2.29925 D30 -1.40554 -0.00002 0.00000 0.00714 0.00708 -1.39846 D31 0.37536 0.00002 0.00000 0.00450 0.00443 0.37979 D32 -1.40727 0.00007 0.00000 0.00382 0.00373 -1.40354 D33 2.29410 0.00002 0.00000 -0.00035 -0.00045 2.29365 D34 0.46464 0.00007 0.00000 0.00579 0.00568 0.47031 D35 0.97087 -0.00003 0.00000 -0.01311 -0.01311 0.95776 D36 3.11800 -0.00009 0.00000 -0.01623 -0.01620 3.10179 D37 -1.14482 -0.00006 0.00000 -0.01737 -0.01736 -1.16217 D38 3.12013 -0.00006 0.00000 -0.01671 -0.01672 3.10341 D39 -1.01593 -0.00012 0.00000 -0.01982 -0.01981 -1.03574 D40 1.00444 -0.00009 0.00000 -0.02097 -0.02096 0.98348 D41 -1.14140 -0.00012 0.00000 -0.02065 -0.02069 -1.16209 D42 1.00573 -0.00018 0.00000 -0.02377 -0.02379 0.98194 D43 3.02610 -0.00015 0.00000 -0.02491 -0.02494 3.00116 D44 -0.80793 -0.00011 0.00000 -0.01744 -0.01745 -0.82538 D45 1.45720 -0.00009 0.00000 -0.00430 -0.00426 1.45294 D46 0.05185 0.00000 0.00000 -0.00698 -0.00692 0.04493 D47 -0.48495 0.00010 0.00000 0.00839 0.00844 -0.47651 D48 0.47229 0.00011 0.00000 0.00789 0.00795 0.48025 D49 -1.87521 0.00001 0.00000 -0.00272 -0.00268 -1.87788 D50 -0.91796 0.00003 0.00000 -0.00323 -0.00317 -0.92113 D51 0.91112 0.00014 0.00000 0.01226 0.01228 0.92340 D52 1.86837 0.00015 0.00000 0.01175 0.01179 1.88016 D53 -0.43551 -0.00009 0.00000 0.00434 0.00436 -0.43115 D54 -2.34451 0.00000 0.00000 0.00780 0.00784 -2.33667 D55 1.38632 -0.00002 0.00000 0.00437 0.00437 1.39069 D56 1.57821 0.00000 0.00000 0.02052 0.02052 1.59873 D57 -0.33079 0.00009 0.00000 0.02398 0.02400 -0.30679 D58 -2.88314 0.00007 0.00000 0.02054 0.02052 -2.86262 D59 -1.20012 -0.00013 0.00000 0.00556 0.00558 -1.19454 D60 -3.10912 -0.00004 0.00000 0.00902 0.00906 -3.10006 D61 0.62171 -0.00005 0.00000 0.00559 0.00559 0.62730 D62 2.33751 -0.00009 0.00000 0.00195 0.00195 2.33946 D63 -1.39259 0.00001 0.00000 0.00807 0.00807 -1.38452 D64 0.32246 -0.00011 0.00000 -0.01217 -0.01216 0.31030 D65 2.87554 -0.00001 0.00000 -0.00605 -0.00604 2.86950 D66 3.10051 -0.00001 0.00000 0.00293 0.00292 3.10343 D67 -0.62959 0.00009 0.00000 0.00905 0.00904 -0.62055 D68 0.37462 0.00009 0.00000 0.00546 0.00539 0.38001 D69 2.29418 -0.00001 0.00000 0.00456 0.00449 2.29867 D70 -1.40894 0.00001 0.00000 0.00924 0.00921 -1.39973 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.034067 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-2.694467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776672 -1.292521 -0.563313 2 1 0 -0.911876 -1.456675 -1.617895 3 6 0 -1.026646 -0.023557 -0.056989 4 1 0 -1.612799 0.666617 -0.638010 5 1 0 -1.142470 0.096325 1.003999 6 6 0 0.016785 -2.188110 0.143535 7 1 0 0.227163 -3.152349 -0.286105 8 1 0 -0.036112 -2.195899 1.216261 9 6 0 1.586194 -0.050648 0.514799 10 1 0 1.726815 0.116975 1.568822 11 6 0 1.838621 -1.320795 0.012479 12 1 0 2.424119 -2.006215 0.598682 13 1 0 1.957561 -1.446819 -1.047623 14 6 0 0.792676 0.843235 -0.193090 15 1 0 0.583027 1.808253 0.233994 16 1 0 0.844179 0.844460 -1.266101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.388928 2.122128 0.000000 4 H 2.131410 2.441278 1.075872 0.000000 5 H 2.125833 3.056028 1.074002 1.800732 0.000000 6 C 1.389708 2.121331 2.411275 3.378731 2.702390 7 H 2.131546 2.438521 3.378442 4.253681 3.754217 8 H 2.128710 3.057099 2.705808 3.757428 2.554090 9 C 2.878838 3.572905 2.674810 3.475197 2.776063 10 H 3.577726 4.426537 3.200712 4.040450 2.924423 11 C 2.678076 3.200284 3.146015 4.035498 3.446483 12 H 3.479174 4.042779 4.033437 4.997013 4.159990 13 H 2.781077 2.925572 3.451452 4.169156 4.025001 14 C 2.676074 3.197679 2.019847 2.452643 2.394930 15 H 3.478401 4.040294 2.455858 2.624000 2.549695 16 H 2.772681 2.915941 2.390688 2.542217 3.108027 6 7 8 9 10 6 C 0.000000 7 H 1.076386 0.000000 8 H 1.074058 1.800337 0.000000 9 C 2.677615 3.479794 2.779574 0.000000 10 H 3.204537 4.046998 2.929437 1.076492 0.000000 11 C 2.022003 2.457751 2.393642 1.388999 2.121765 12 H 2.456725 2.631176 2.543643 2.129177 2.436256 13 H 2.394782 2.546178 3.108219 2.127997 3.056874 14 C 3.147121 4.036477 3.451014 1.389174 2.122357 15 H 4.037292 5.000471 4.169102 2.130894 2.439352 16 H 3.445016 4.161200 4.022539 2.126831 3.056970 11 12 13 14 15 11 C 0.000000 12 H 1.075287 0.000000 13 H 1.074172 1.800256 0.000000 14 C 2.412320 3.377554 2.707680 0.000000 15 H 3.378835 4.251209 3.758640 1.075924 0.000000 16 H 2.704074 3.754993 2.556817 1.074247 1.802049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412596 -0.006533 -0.278758 2 1 0 1.802837 -0.008242 -1.281295 3 6 0 0.971478 -1.209091 0.258261 4 1 0 1.287194 -2.132582 -0.194497 5 1 0 0.819508 -1.276819 1.319298 6 6 0 0.983037 1.202155 0.255882 7 1 0 1.308804 2.121040 -0.200335 8 1 0 0.830554 1.277245 1.316405 9 6 0 -1.411895 0.004891 0.277864 10 1 0 -1.808316 0.005811 1.278706 11 6 0 -0.973155 1.209920 -0.255736 12 1 0 -1.291387 2.129308 0.202190 13 1 0 -0.821346 1.284585 -1.316502 14 6 0 -0.981328 -1.202384 -0.257768 15 1 0 -1.307596 -2.121866 0.195791 16 1 0 -0.824650 -1.272229 -1.318230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911734 4.0332213 2.4719864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611945950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000146 -0.000189 0.006103 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313740 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391709 -0.000778621 0.000281266 2 1 -0.000010259 0.000121609 -0.000012865 3 6 -0.000103788 0.000468210 -0.000112999 4 1 -0.000253624 -0.000224879 -0.000162114 5 1 0.000168169 0.000182163 0.000212778 6 6 -0.000034819 -0.000255632 -0.000591641 7 1 -0.000153123 0.000297779 -0.000079836 8 1 -0.000067478 0.000297395 0.000139581 9 6 0.000677073 0.000316554 0.000401526 10 1 -0.000369033 -0.000155603 -0.000437666 11 6 -0.000220099 0.000081357 0.000006895 12 1 0.000400813 -0.000264008 0.000304156 13 1 -0.000300550 0.000060695 -0.000085167 14 6 -0.000328667 -0.000339921 0.000110014 15 1 0.000166824 0.000040876 0.000005299 16 1 0.000036852 0.000152026 0.000020775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778621 RMS 0.000282594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468053 RMS 0.000117528 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08279 0.00046 0.00339 0.01138 0.01335 Eigenvalues --- 0.01518 0.01929 0.01969 0.02113 0.02255 Eigenvalues --- 0.02361 0.02486 0.03128 0.03480 0.03578 Eigenvalues --- 0.04194 0.04523 0.05402 0.05867 0.06628 Eigenvalues --- 0.06760 0.07814 0.08919 0.09784 0.10484 Eigenvalues --- 0.13975 0.16159 0.19778 0.29078 0.31874 Eigenvalues --- 0.32571 0.33756 0.36865 0.37702 0.38174 Eigenvalues --- 0.39237 0.39604 0.39822 0.39922 0.40058 Eigenvalues --- 0.46084 0.54467 Eigenvectors required to have negative eigenvalues: R10 R11 D60 D25 R15 1 0.41635 0.25869 0.16044 0.15986 0.15969 R3 R14 R2 D51 D52 1 -0.15786 -0.15631 0.15414 -0.15374 -0.15250 RFO step: Lambda0=2.603434459D-07 Lambda=-3.29580513D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01174496 RMS(Int)= 0.00012772 Iteration 2 RMS(Cart)= 0.00012571 RMS(Int)= 0.00004979 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00000 0.00000 0.00063 0.00063 2.03361 R2 2.62469 0.00026 0.00000 0.00081 0.00076 2.62545 R3 2.62617 -0.00047 0.00000 -0.00372 -0.00377 2.62239 R4 5.44022 0.00009 0.00000 0.00087 0.00097 5.44119 R5 2.03310 0.00008 0.00000 0.00070 0.00070 2.03380 R6 2.02957 0.00015 0.00000 0.00111 0.00112 2.03069 R7 5.52636 0.00002 0.00000 0.10587 0.10587 5.63223 R8 2.03408 -0.00028 0.00000 -0.00182 -0.00181 2.03227 R9 2.02967 0.00016 0.00000 0.00007 0.00002 2.02970 R10 3.82103 -0.00005 0.00000 -0.01550 -0.01546 3.80558 R11 4.97220 0.00009 0.00000 -0.01217 -0.01221 4.95999 R12 5.53583 -0.00003 0.00000 0.05596 0.05592 5.59175 R13 2.03428 -0.00045 0.00000 -0.00303 -0.00298 2.03130 R14 2.62483 0.00006 0.00000 0.00398 0.00396 2.62879 R15 2.62516 -0.00009 0.00000 0.00049 0.00049 2.62565 R16 2.03200 0.00044 0.00000 0.00372 0.00373 2.03573 R17 2.02989 0.00004 0.00000 0.00016 0.00016 2.03005 R18 2.03320 0.00001 0.00000 0.00040 0.00040 2.03360 R19 2.03003 -0.00002 0.00000 -0.00010 -0.00010 2.02993 A1 2.06478 -0.00015 0.00000 -0.00809 -0.00810 2.05668 A2 2.06237 -0.00001 0.00000 -0.00289 -0.00288 2.05949 A3 2.13658 0.00001 0.00000 -0.00734 -0.00735 2.12923 A4 2.10148 0.00017 0.00000 0.01074 0.01077 2.11225 A5 1.17784 0.00008 0.00000 0.00992 0.00997 1.18781 A6 1.17981 0.00003 0.00000 0.00107 0.00105 1.18086 A7 2.07977 -0.00024 0.00000 -0.01680 -0.01686 2.06290 A8 2.07318 0.00002 0.00000 0.00700 0.00707 2.08025 A9 1.98574 0.00020 0.00000 0.00501 0.00499 1.99073 A10 1.65668 -0.00004 0.00000 -0.01696 -0.01701 1.63967 A11 2.07816 -0.00009 0.00000 -0.00397 -0.00397 2.07419 A12 2.07665 -0.00007 0.00000 -0.00250 -0.00258 2.07407 A13 1.77730 0.00007 0.00000 -0.00218 -0.00215 1.77515 A14 1.98426 0.00014 0.00000 0.00546 0.00551 1.98977 A15 1.75410 0.00001 0.00000 -0.00339 -0.00343 1.75067 A16 1.68325 -0.00005 0.00000 0.00799 0.00800 1.69126 A17 1.20120 0.00009 0.00000 0.00417 0.00421 1.20540 A18 1.65574 -0.00004 0.00000 -0.00874 -0.00885 1.64689 A19 2.14250 -0.00001 0.00000 0.02735 0.02732 2.16982 A20 1.18020 -0.00012 0.00000 -0.00816 -0.00815 1.17205 A21 1.17874 0.00008 0.00000 -0.00307 -0.00305 1.17569 A22 2.06320 0.00011 0.00000 0.00372 0.00372 2.06691 A23 2.06390 -0.00014 0.00000 0.00299 0.00295 2.06685 A24 2.10358 0.00001 0.00000 -0.00230 -0.00236 2.10122 A25 0.90298 0.00004 0.00000 -0.00556 -0.00555 0.89744 A26 1.24678 0.00012 0.00000 -0.02399 -0.02394 1.22284 A27 1.24571 0.00003 0.00000 -0.01923 -0.01924 1.22647 A28 1.77731 0.00006 0.00000 0.00713 0.00715 1.78446 A29 1.75366 0.00002 0.00000 0.00551 0.00551 1.75917 A30 1.68445 -0.00013 0.00000 -0.01196 -0.01197 1.67248 A31 2.07680 0.00001 0.00000 0.00125 0.00116 2.07796 A32 2.07637 -0.00005 0.00000 -0.00342 -0.00339 2.07299 A33 1.98553 0.00007 0.00000 0.00146 0.00149 1.98702 A34 1.20220 -0.00015 0.00000 -0.00479 -0.00477 1.19743 A35 2.07849 -0.00020 0.00000 -0.00368 -0.00369 2.07480 A36 2.07412 0.00015 0.00000 0.00124 0.00123 2.07535 A37 1.98757 -0.00003 0.00000 -0.00296 -0.00297 1.98459 D1 0.31503 0.00004 0.00000 0.00229 0.00230 0.31733 D2 2.87090 0.00007 0.00000 -0.00484 -0.00481 2.86609 D3 3.10155 0.00007 0.00000 0.00087 0.00092 3.10247 D4 -0.62576 0.00010 0.00000 -0.00626 -0.00619 -0.63195 D5 2.33685 0.00011 0.00000 -0.00062 -0.00063 2.33622 D6 -1.39047 0.00014 0.00000 -0.00774 -0.00774 -1.39820 D7 -0.31452 0.00001 0.00000 -0.00121 -0.00120 -0.31572 D8 -2.87060 0.00000 0.00000 -0.00112 -0.00109 -2.87170 D9 1.59209 0.00003 0.00000 -0.00843 -0.00841 1.58367 D10 -3.10152 0.00001 0.00000 0.00125 0.00121 -3.10031 D11 0.62558 -0.00001 0.00000 0.00134 0.00132 0.62690 D12 -1.19491 0.00003 0.00000 -0.00597 -0.00600 -1.20091 D13 -2.33759 -0.00001 0.00000 0.00625 0.00627 -2.33132 D14 1.38951 -0.00003 0.00000 0.00633 0.00637 1.39588 D15 -0.43099 0.00001 0.00000 -0.00098 -0.00094 -0.43193 D16 3.14069 -0.00010 0.00000 0.00714 0.00720 -3.13530 D17 -1.22158 -0.00003 0.00000 0.00170 0.00166 -1.21992 D18 1.21972 0.00002 0.00000 0.01079 0.01078 1.23050 D19 1.21790 0.00004 0.00000 0.01014 0.01021 1.22811 D20 3.13882 0.00011 0.00000 0.00470 0.00467 -3.13970 D21 -0.70308 0.00016 0.00000 0.01379 0.01380 -0.68927 D22 -1.22156 -0.00009 0.00000 0.00575 0.00582 -1.21575 D23 0.69935 -0.00002 0.00000 0.00031 0.00028 0.69963 D24 3.14064 0.00003 0.00000 0.00939 0.00940 -3.13314 D25 1.40858 -0.00021 0.00000 -0.00599 -0.00587 1.40271 D26 -2.28866 -0.00032 0.00000 -0.01986 -0.01979 -2.30845 D27 -1.45678 0.00012 0.00000 0.00734 0.00724 -1.44954 D28 -0.05095 0.00007 0.00000 0.00152 0.00138 -0.04956 D29 2.29925 0.00013 0.00000 -0.00662 -0.00657 2.29268 D30 -1.39846 0.00008 0.00000 -0.00905 -0.00908 -1.40754 D31 0.37979 0.00007 0.00000 -0.00015 -0.00016 0.37963 D32 -1.40354 -0.00004 0.00000 -0.01041 -0.01036 -1.41390 D33 2.29365 0.00002 0.00000 -0.00747 -0.00737 2.28628 D34 0.47031 0.00000 0.00000 -0.00880 -0.00873 0.46158 D35 0.95776 0.00000 0.00000 0.00384 0.00382 0.96158 D36 3.10179 0.00003 0.00000 0.00976 0.00974 3.11153 D37 -1.16217 0.00007 0.00000 0.00936 0.00933 -1.15284 D38 3.10341 -0.00007 0.00000 -0.00249 -0.00248 3.10093 D39 -1.03574 -0.00003 0.00000 0.00343 0.00344 -1.03230 D40 0.98348 0.00001 0.00000 0.00303 0.00304 0.98651 D41 -1.16209 0.00007 0.00000 0.00454 0.00459 -1.15750 D42 0.98194 0.00011 0.00000 0.01045 0.01051 0.99245 D43 3.00116 0.00015 0.00000 0.01005 0.01010 3.01127 D44 -0.82538 0.00000 0.00000 0.00411 0.00411 -0.82127 D45 1.45294 0.00009 0.00000 0.00362 0.00357 1.45652 D46 0.04493 -0.00003 0.00000 0.01911 0.01904 0.06397 D47 -0.47651 -0.00007 0.00000 -0.00755 -0.00773 -0.48424 D48 0.48025 -0.00006 0.00000 -0.00595 -0.00588 0.47437 D49 -1.87788 0.00002 0.00000 -0.01118 -0.01136 -1.88924 D50 -0.92113 0.00004 0.00000 -0.00958 -0.00951 -0.93063 D51 0.92340 -0.00005 0.00000 0.00212 0.00200 0.92541 D52 1.88016 -0.00003 0.00000 0.00372 0.00385 1.88401 D53 -0.43115 0.00008 0.00000 -0.00227 -0.00226 -0.43341 D54 -2.33667 0.00000 0.00000 -0.01420 -0.01422 -2.35089 D55 1.39069 -0.00006 0.00000 -0.01337 -0.01336 1.37733 D56 1.59873 -0.00001 0.00000 0.02527 0.02530 1.62403 D57 -0.30679 -0.00008 0.00000 0.01335 0.01335 -0.29344 D58 -2.86262 -0.00014 0.00000 0.01418 0.01421 -2.84841 D59 -1.19454 0.00009 0.00000 0.01055 0.01057 -1.18397 D60 -3.10006 0.00002 0.00000 -0.00137 -0.00138 -3.10144 D61 0.62730 -0.00004 0.00000 -0.00054 -0.00052 0.62677 D62 2.33946 0.00013 0.00000 0.00824 0.00822 2.34769 D63 -1.38452 -0.00002 0.00000 -0.00268 -0.00268 -1.38720 D64 0.31030 0.00009 0.00000 -0.02148 -0.02149 0.28881 D65 2.86950 -0.00007 0.00000 -0.03239 -0.03239 2.83711 D66 3.10343 0.00003 0.00000 -0.00661 -0.00661 3.09682 D67 -0.62055 -0.00012 0.00000 -0.01752 -0.01751 -0.63806 D68 0.38001 -0.00003 0.00000 0.00080 0.00080 0.38082 D69 2.29867 0.00006 0.00000 0.01355 0.01359 2.31225 D70 -1.39973 0.00009 0.00000 0.01118 0.01120 -1.38853 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.067133 0.001800 NO RMS Displacement 0.011771 0.001200 NO Predicted change in Energy=-1.658883D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771523 -1.292634 -0.558806 2 1 0 -0.899591 -1.455857 -1.614759 3 6 0 -1.032551 -0.021529 -0.062423 4 1 0 -1.621131 0.648613 -0.664733 5 1 0 -1.163397 0.111136 0.995892 6 6 0 0.019284 -2.187818 0.147601 7 1 0 0.230290 -3.148612 -0.287028 8 1 0 -0.039849 -2.196827 1.220005 9 6 0 1.593109 -0.051223 0.517340 10 1 0 1.762340 0.124703 1.564172 11 6 0 1.833858 -1.324939 0.012528 12 1 0 2.427997 -2.013108 0.590381 13 1 0 1.935073 -1.449571 -1.049663 14 6 0 0.791240 0.842164 -0.182228 15 1 0 0.587122 1.806083 0.250515 16 1 0 0.838293 0.851694 -1.255347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076142 0.000000 3 C 1.389330 2.117716 0.000000 4 H 2.121672 2.419083 1.076241 0.000000 5 H 2.131014 3.056233 1.074594 1.804461 0.000000 6 C 1.387710 2.118021 2.417286 3.375824 2.720941 7 H 2.126534 2.430004 3.379920 4.241384 3.770172 8 H 2.125342 3.053536 2.713301 3.761545 2.576680 9 C 2.879353 3.568248 2.689070 3.495483 2.802444 10 H 3.596712 4.437302 3.237068 4.085385 2.980446 11 C 2.667485 3.183857 3.149729 4.036154 3.465956 12 H 3.475146 4.030634 4.045730 5.005547 4.192250 13 H 2.755219 2.890449 3.438130 4.146943 4.027483 14 C 2.672339 3.192484 2.021517 2.467753 2.396450 15 H 3.478931 4.041017 2.461999 2.655899 2.548087 16 H 2.770347 2.911050 2.384459 2.537486 3.102139 6 7 8 9 10 6 C 0.000000 7 H 1.075431 0.000000 8 H 1.074070 1.802780 0.000000 9 C 2.679304 3.478232 2.786379 0.000000 10 H 3.223767 4.060629 2.959027 1.074918 0.000000 11 C 2.013824 2.446824 2.393526 1.391096 2.124660 12 H 2.455295 2.624715 2.553515 2.133393 2.441640 13 H 2.376700 2.524805 3.100017 2.127866 3.056192 14 C 3.144121 4.031369 3.448541 1.389435 2.123134 15 H 4.035378 4.996527 4.166088 2.129035 2.435953 16 H 3.446400 4.160500 4.023927 2.127775 3.054843 11 12 13 14 15 11 C 0.000000 12 H 1.077261 0.000000 13 H 1.074256 1.802857 0.000000 14 C 2.412741 3.380603 2.704227 0.000000 15 H 3.378504 4.253299 3.755891 1.076137 0.000000 16 H 2.708577 3.760447 2.557548 1.074192 1.800435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407853 0.039781 -0.273442 2 1 0 1.794094 0.053054 -1.277795 3 6 0 1.013977 -1.183659 0.254092 4 1 0 1.374182 -2.080916 -0.218641 5 1 0 0.869979 -1.274953 1.315074 6 6 0 0.941634 1.232534 0.261086 7 1 0 1.238693 2.158256 -0.198638 8 1 0 0.790240 1.300482 1.322260 9 6 0 -1.418044 -0.036493 0.273508 10 1 0 -1.844373 -0.045179 1.260228 11 6 0 -1.003436 1.180360 -0.258014 12 1 0 -1.356331 2.094364 0.189818 13 1 0 -0.835717 1.251919 -1.316681 14 6 0 -0.942575 -1.231606 -0.252007 15 1 0 -1.246689 -2.157496 0.204406 16 1 0 -0.780531 -1.305028 -1.311365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887222 4.0352812 2.4686245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7322383651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.000341 0.001039 -0.015511 Ang= -1.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619200726 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001474296 0.000946882 -0.001148263 2 1 -0.000075323 -0.000116808 0.000031796 3 6 -0.000341800 -0.001837408 -0.000105162 4 1 0.000635191 0.001138582 0.000809381 5 1 0.000312437 -0.000101192 -0.000330312 6 6 0.000897644 0.000092467 0.001306863 7 1 -0.000119217 -0.000579672 0.000231292 8 1 0.000253281 -0.000197319 0.000171569 9 6 0.000074068 -0.000550936 -0.001205843 10 1 -0.001106689 -0.000553367 0.000774751 11 6 -0.000030619 0.000095568 0.000360269 12 1 -0.000268727 0.000768886 -0.000544959 13 1 0.000633114 0.000046347 0.000112272 14 6 0.000669504 0.000931383 -0.000373882 15 1 -0.000003554 0.000034455 -0.000093870 16 1 -0.000055016 -0.000117867 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837408 RMS 0.000652493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463158 RMS 0.000334987 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08513 0.00159 0.00380 0.01140 0.01320 Eigenvalues --- 0.01525 0.01943 0.02002 0.02128 0.02271 Eigenvalues --- 0.02360 0.02542 0.03217 0.03447 0.03600 Eigenvalues --- 0.04251 0.04529 0.05423 0.05950 0.06702 Eigenvalues --- 0.06793 0.08051 0.09043 0.09786 0.10515 Eigenvalues --- 0.13960 0.16168 0.19901 0.28981 0.31935 Eigenvalues --- 0.32588 0.33763 0.36839 0.37660 0.38144 Eigenvalues --- 0.39245 0.39604 0.39823 0.39923 0.40059 Eigenvalues --- 0.46118 0.54465 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R3 D25 1 0.41715 0.27470 -0.16603 -0.16043 0.15997 R15 R14 D51 D60 R2 1 0.15883 -0.15525 -0.15496 0.15466 0.15445 RFO step: Lambda0=4.511930616D-06 Lambda=-2.51704268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312114 RMS(Int)= 0.00019676 Iteration 2 RMS(Cart)= 0.00017493 RMS(Int)= 0.00008723 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03361 0.00000 0.00000 -0.00049 -0.00049 2.03312 R2 2.62545 -0.00026 0.00000 -0.00036 -0.00049 2.62496 R3 2.62239 0.00146 0.00000 0.00231 0.00223 2.62462 R4 5.44119 0.00043 0.00000 -0.00132 -0.00113 5.44005 R5 2.03380 -0.00009 0.00000 -0.00052 -0.00052 2.03328 R6 2.03069 -0.00032 0.00000 -0.00033 -0.00032 2.03037 R7 5.63223 -0.00054 0.00000 -0.13712 -0.13717 5.49505 R8 2.03227 0.00037 0.00000 0.00092 0.00095 2.03322 R9 2.02970 -0.00002 0.00000 0.00034 0.00027 2.02997 R10 3.80558 0.00034 0.00000 0.01121 0.01127 3.81684 R11 4.95999 0.00007 0.00000 0.02151 0.02146 4.98145 R12 5.59175 -0.00053 0.00000 -0.07735 -0.07735 5.51440 R13 2.03130 0.00088 0.00000 0.00116 0.00124 2.03254 R14 2.62879 -0.00060 0.00000 -0.00187 -0.00194 2.62685 R15 2.62565 0.00043 0.00000 -0.00087 -0.00087 2.62478 R16 2.03573 -0.00080 0.00000 -0.00202 -0.00202 2.03370 R17 2.03005 -0.00006 0.00000 -0.00003 -0.00003 2.03002 R18 2.03360 -0.00001 0.00000 -0.00037 -0.00037 2.03324 R19 2.02993 -0.00001 0.00000 0.00006 0.00006 2.02999 A1 2.05668 0.00038 0.00000 0.00469 0.00470 2.06138 A2 2.05949 0.00019 0.00000 0.00353 0.00354 2.06303 A3 2.12923 0.00003 0.00000 0.01099 0.01095 2.14018 A4 2.11225 -0.00061 0.00000 -0.00709 -0.00708 2.10517 A5 1.18781 -0.00021 0.00000 -0.00860 -0.00850 1.17931 A6 1.18086 -0.00024 0.00000 -0.00086 -0.00090 1.17996 A7 2.06290 0.00130 0.00000 0.01054 0.01050 2.07340 A8 2.08025 0.00003 0.00000 -0.00572 -0.00570 2.07454 A9 1.99073 -0.00108 0.00000 -0.00026 -0.00027 1.99046 A10 1.63967 0.00026 0.00000 0.02471 0.02464 1.66430 A11 2.07419 0.00015 0.00000 0.00281 0.00278 2.07697 A12 2.07407 0.00009 0.00000 0.00024 0.00010 2.07416 A13 1.77515 -0.00010 0.00000 0.00434 0.00440 1.77955 A14 1.98977 -0.00028 0.00000 -0.00347 -0.00334 1.98643 A15 1.75067 0.00008 0.00000 0.00800 0.00792 1.75859 A16 1.69126 0.00008 0.00000 -0.01217 -0.01214 1.67912 A17 1.20540 -0.00021 0.00000 -0.00794 -0.00786 1.19754 A18 1.64689 0.00004 0.00000 0.01313 0.01294 1.65983 A19 2.16982 -0.00034 0.00000 -0.03860 -0.03864 2.13118 A20 1.17205 0.00030 0.00000 0.00802 0.00801 1.18006 A21 1.17569 0.00033 0.00000 0.00261 0.00262 1.17830 A22 2.06691 -0.00041 0.00000 -0.00352 -0.00360 2.06331 A23 2.06685 -0.00002 0.00000 -0.00489 -0.00502 2.06183 A24 2.10122 0.00048 0.00000 0.00073 0.00063 2.10185 A25 0.89744 0.00000 0.00000 0.01093 0.01100 0.90844 A26 1.22284 0.00008 0.00000 0.03385 0.03394 1.25678 A27 1.22647 0.00034 0.00000 0.02602 0.02597 1.25244 A28 1.78446 0.00000 0.00000 -0.00597 -0.00594 1.77852 A29 1.75917 -0.00011 0.00000 -0.00326 -0.00322 1.75595 A30 1.67248 0.00040 0.00000 0.00890 0.00886 1.68134 A31 2.07796 -0.00007 0.00000 -0.00060 -0.00071 2.07726 A32 2.07299 0.00002 0.00000 0.00076 0.00083 2.07381 A33 1.98702 -0.00010 0.00000 0.00034 0.00035 1.98737 A34 1.19743 0.00031 0.00000 0.00211 0.00209 1.19952 A35 2.07480 0.00016 0.00000 0.00311 0.00309 2.07789 A36 2.07535 -0.00011 0.00000 -0.00041 -0.00042 2.07492 A37 1.98459 -0.00002 0.00000 0.00264 0.00263 1.98722 D1 0.31733 -0.00013 0.00000 -0.00008 -0.00010 0.31723 D2 2.86609 -0.00002 0.00000 0.00806 0.00803 2.87413 D3 3.10247 -0.00020 0.00000 0.00429 0.00434 3.10682 D4 -0.63195 -0.00009 0.00000 0.01243 0.01248 -0.61947 D5 2.33622 -0.00025 0.00000 0.00824 0.00823 2.34445 D6 -1.39820 -0.00015 0.00000 0.01639 0.01637 -1.38184 D7 -0.31572 -0.00010 0.00000 -0.00003 -0.00004 -0.31575 D8 -2.87170 0.00007 0.00000 0.00188 0.00189 -2.86981 D9 1.58367 -0.00001 0.00000 0.01364 0.01364 1.59731 D10 -3.10031 -0.00007 0.00000 -0.00463 -0.00471 -3.10502 D11 0.62690 0.00010 0.00000 -0.00272 -0.00278 0.62412 D12 -1.20091 0.00003 0.00000 0.00904 0.00896 -1.19195 D13 -2.33132 0.00000 0.00000 -0.01162 -0.01158 -2.34291 D14 1.39588 0.00017 0.00000 -0.00972 -0.00966 1.38622 D15 -0.43193 0.00009 0.00000 0.00204 0.00209 -0.42984 D16 -3.13530 0.00017 0.00000 -0.01384 -0.01373 3.13416 D17 -1.21992 -0.00010 0.00000 -0.00573 -0.00579 -1.22571 D18 1.23050 -0.00007 0.00000 -0.01693 -0.01697 1.21353 D19 1.22811 -0.00017 0.00000 -0.01278 -0.01267 1.21544 D20 -3.13970 -0.00043 0.00000 -0.00468 -0.00474 3.13875 D21 -0.68927 -0.00041 0.00000 -0.01588 -0.01591 -0.70519 D22 -1.21575 0.00027 0.00000 -0.01236 -0.01222 -1.22797 D23 0.69963 0.00000 0.00000 -0.00426 -0.00429 0.69534 D24 -3.13314 0.00003 0.00000 -0.01545 -0.01546 3.13459 D25 1.40271 0.00031 0.00000 -0.00210 -0.00201 1.40070 D26 -2.30845 0.00117 0.00000 0.00933 0.00938 -2.29907 D27 -1.44954 -0.00034 0.00000 -0.00148 -0.00165 -1.45119 D28 -0.04956 0.00004 0.00000 0.00454 0.00435 -0.04521 D29 2.29268 -0.00013 0.00000 0.01198 0.01207 2.30476 D30 -1.40754 -0.00018 0.00000 0.01124 0.01122 -1.39632 D31 0.37963 -0.00013 0.00000 0.00046 0.00045 0.38008 D32 -1.41390 -0.00009 0.00000 0.01455 0.01463 -1.39927 D33 2.28628 -0.00007 0.00000 0.01441 0.01456 2.30083 D34 0.46158 -0.00013 0.00000 0.01226 0.01240 0.47399 D35 0.96158 0.00000 0.00000 -0.00804 -0.00805 0.95353 D36 3.11153 -0.00012 0.00000 -0.01216 -0.01220 3.09933 D37 -1.15284 -0.00014 0.00000 -0.01016 -0.01020 -1.16304 D38 3.10093 0.00016 0.00000 -0.00061 -0.00054 3.10039 D39 -1.03230 0.00004 0.00000 -0.00472 -0.00470 -1.03700 D40 0.98651 0.00001 0.00000 -0.00272 -0.00270 0.98382 D41 -1.15750 -0.00010 0.00000 -0.00561 -0.00548 -1.16298 D42 0.99245 -0.00022 0.00000 -0.00973 -0.00963 0.98282 D43 3.01127 -0.00024 0.00000 -0.00773 -0.00763 3.00364 D44 -0.82127 -0.00002 0.00000 -0.00302 -0.00301 -0.82428 D45 1.45652 -0.00009 0.00000 -0.00472 -0.00477 1.45174 D46 0.06397 0.00005 0.00000 -0.02683 -0.02698 0.03699 D47 -0.48424 0.00016 0.00000 0.00816 0.00778 -0.47645 D48 0.47437 0.00007 0.00000 0.00877 0.00887 0.48324 D49 -1.88924 0.00017 0.00000 0.01674 0.01644 -1.87280 D50 -0.93063 0.00009 0.00000 0.01735 0.01753 -0.91311 D51 0.92541 0.00042 0.00000 -0.00832 -0.00853 0.91688 D52 1.88401 0.00033 0.00000 -0.00771 -0.00744 1.87657 D53 -0.43341 -0.00017 0.00000 0.00406 0.00408 -0.42933 D54 -2.35089 0.00000 0.00000 0.01229 0.01227 -2.33862 D55 1.37733 0.00031 0.00000 0.01128 0.01129 1.38862 D56 1.62403 -0.00037 0.00000 -0.03666 -0.03660 1.58743 D57 -0.29344 -0.00021 0.00000 -0.02842 -0.02841 -0.32185 D58 -2.84841 0.00011 0.00000 -0.02944 -0.02940 -2.87781 D59 -1.18397 -0.00053 0.00000 -0.00998 -0.00993 -1.19390 D60 -3.10144 -0.00036 0.00000 -0.00175 -0.00174 -3.10318 D61 0.62677 -0.00005 0.00000 -0.00276 -0.00273 0.62405 D62 2.34769 -0.00018 0.00000 -0.01008 -0.01007 2.33761 D63 -1.38720 -0.00013 0.00000 0.00044 0.00045 -1.38675 D64 0.28881 0.00009 0.00000 0.03246 0.03244 0.32125 D65 2.83711 0.00014 0.00000 0.04298 0.04297 2.88007 D66 3.09682 0.00017 0.00000 0.00605 0.00605 3.10288 D67 -0.63806 0.00022 0.00000 0.01657 0.01658 -0.62148 D68 0.38082 0.00000 0.00000 -0.00134 -0.00134 0.37948 D69 2.31225 -0.00010 0.00000 -0.01101 -0.01098 2.30127 D70 -1.38853 -0.00036 0.00000 -0.00989 -0.00987 -1.39840 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.087409 0.001800 NO RMS Displacement 0.013106 0.001200 NO Predicted change in Energy=-1.289175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775839 -1.291578 -0.561307 2 1 0 -0.916172 -1.454451 -1.615489 3 6 0 -1.027391 -0.022365 -0.056001 4 1 0 -1.620554 0.659692 -0.639658 5 1 0 -1.136222 0.100964 1.005758 6 6 0 0.019255 -2.187848 0.141217 7 1 0 0.225046 -3.151791 -0.290168 8 1 0 -0.031400 -2.194721 1.214214 9 6 0 1.587364 -0.050029 0.516212 10 1 0 1.716085 0.114846 1.571253 11 6 0 1.839370 -1.321504 0.014082 12 1 0 2.426537 -2.007222 0.599924 13 1 0 1.955904 -1.445698 -1.046574 14 6 0 0.795201 0.842628 -0.194344 15 1 0 0.584863 1.808034 0.231567 16 1 0 0.848518 0.843317 -1.267242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075882 0.000000 3 C 1.389069 2.120199 0.000000 4 H 2.127706 2.432693 1.075964 0.000000 5 H 2.127144 3.055925 1.074424 1.803926 0.000000 6 C 1.388890 2.121064 2.413230 3.377458 2.705775 7 H 2.129713 2.437174 3.378866 4.249209 3.756712 8 H 2.126577 3.055821 2.706395 3.756318 2.556219 9 C 2.878753 3.575506 2.676777 3.482883 2.771348 10 H 3.568687 4.421176 3.192718 4.039572 2.907857 11 C 2.677926 3.204090 3.148174 4.040246 3.443978 12 H 3.480778 4.048125 4.037266 5.002793 4.159615 13 H 2.778787 2.927894 3.450676 4.170048 4.020631 14 C 2.675381 3.197659 2.022176 2.463259 2.391800 15 H 3.476745 4.038382 2.456099 2.634689 2.544719 16 H 2.773924 2.918072 2.394900 2.554192 3.107540 6 7 8 9 10 6 C 0.000000 7 H 1.075931 0.000000 8 H 1.074214 1.801364 0.000000 9 C 2.677659 3.482397 2.776204 0.000000 10 H 3.197911 4.044626 2.918095 1.075576 0.000000 11 C 2.019785 2.459382 2.388013 1.390069 2.122046 12 H 2.457243 2.636070 2.540465 2.131156 2.439548 13 H 2.390030 2.545344 3.101867 2.127444 3.057095 14 C 3.146185 4.036043 3.448593 1.388973 2.120148 15 H 4.036725 5.000154 4.167424 2.130358 2.437480 16 H 3.443747 4.159841 4.020143 2.127126 3.056206 11 12 13 14 15 11 C 0.000000 12 H 1.076190 0.000000 13 H 1.074243 1.802155 0.000000 14 C 2.411887 3.378427 2.703695 0.000000 15 H 3.378624 4.252485 3.755020 1.075942 0.000000 16 H 2.703706 3.755266 2.552369 1.074222 1.801838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411919 0.011135 -0.276679 2 1 0 1.806317 0.011353 -1.277664 3 6 0 0.987584 -1.198082 0.259277 4 1 0 1.325435 -2.113230 -0.194660 5 1 0 0.828395 -1.268061 1.319536 6 6 0 0.966420 1.215049 0.253546 7 1 0 1.284750 2.135775 -0.203135 8 1 0 0.810267 1.288087 1.313837 9 6 0 -1.412686 -0.013400 0.278501 10 1 0 -1.797885 -0.020292 1.282712 11 6 0 -0.988374 1.198311 -0.254422 12 1 0 -1.319770 2.114388 0.202923 13 1 0 -0.835807 1.272438 -1.315189 14 6 0 -0.966679 -1.213472 -0.260158 15 1 0 -1.280597 -2.137903 0.192096 16 1 0 -0.810210 -1.279796 -1.320851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907037 4.0333518 2.4715918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600951353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000239 -0.000914 0.009158 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310602 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398654 0.000225916 -0.000364232 2 1 -0.000007890 -0.000089157 0.000002062 3 6 0.000075340 -0.000852320 -0.000098163 4 1 0.000246604 0.000468791 0.000314047 5 1 -0.000267269 0.000153223 -0.000279414 6 6 0.000439030 0.000004368 0.000755255 7 1 0.000158547 0.000016231 -0.000047413 8 1 -0.000227176 -0.000168160 0.000035464 9 6 -0.000399610 -0.000516847 -0.000453435 10 1 0.000386241 0.000060167 0.000154665 11 6 -0.000272946 0.000229687 -0.000017126 12 1 -0.000136715 0.000064711 -0.000120408 13 1 0.000302165 0.000059575 0.000026175 14 6 0.000035957 0.000249439 0.000080090 15 1 0.000060201 0.000033679 -0.000012375 16 1 0.000006172 0.000060694 0.000024807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852320 RMS 0.000276336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509776 RMS 0.000118194 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08482 0.00304 0.00510 0.01120 0.01337 Eigenvalues --- 0.01539 0.01941 0.01973 0.02137 0.02276 Eigenvalues --- 0.02391 0.02613 0.03409 0.03554 0.03704 Eigenvalues --- 0.04370 0.04517 0.05441 0.05988 0.06743 Eigenvalues --- 0.06811 0.08500 0.09472 0.09976 0.10586 Eigenvalues --- 0.13969 0.16171 0.19917 0.29151 0.32214 Eigenvalues --- 0.32639 0.33806 0.36909 0.37838 0.38280 Eigenvalues --- 0.39273 0.39605 0.39823 0.39931 0.40059 Eigenvalues --- 0.46114 0.54490 Eigenvectors required to have negative eigenvalues: R10 R11 D25 R15 R3 1 0.41651 0.26853 0.16411 0.16012 -0.16005 D60 R7 R2 R14 D51 1 0.15821 -0.15724 0.15559 -0.15447 -0.15344 RFO step: Lambda0=4.979406045D-07 Lambda=-2.72241916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00314202 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00001 0.00000 -0.00006 -0.00006 2.03306 R2 2.62496 -0.00014 0.00000 0.00054 0.00053 2.62549 R3 2.62462 0.00043 0.00000 0.00107 0.00107 2.62569 R4 5.44005 0.00004 0.00000 0.00124 0.00125 5.44130 R5 2.03328 -0.00001 0.00000 0.00011 0.00011 2.03338 R6 2.03037 -0.00020 0.00000 -0.00029 -0.00029 2.03008 R7 5.49505 0.00005 0.00000 0.02623 0.02623 5.52128 R8 2.03322 0.00007 0.00000 0.00026 0.00026 2.03348 R9 2.02997 0.00001 0.00000 0.00024 0.00024 2.03021 R10 3.81684 0.00001 0.00000 0.00107 0.00107 3.81791 R11 4.98145 -0.00010 0.00000 -0.00376 -0.00377 4.97768 R12 5.51440 0.00000 0.00000 0.01275 0.01276 5.52716 R13 2.03254 0.00019 0.00000 0.00054 0.00054 2.03309 R14 2.62685 -0.00030 0.00000 -0.00185 -0.00185 2.62500 R15 2.62478 0.00012 0.00000 0.00074 0.00074 2.62552 R16 2.03370 -0.00010 0.00000 -0.00026 -0.00026 2.03344 R17 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R18 2.03324 0.00001 0.00000 0.00017 0.00017 2.03340 R19 2.02999 -0.00002 0.00000 0.00000 0.00000 2.02998 A1 2.06138 0.00008 0.00000 0.00117 0.00117 2.06255 A2 2.06303 0.00008 0.00000 0.00004 0.00004 2.06307 A3 2.14018 -0.00002 0.00000 -0.00258 -0.00258 2.13761 A4 2.10517 -0.00018 0.00000 -0.00220 -0.00221 2.10296 A5 1.17931 -0.00007 0.00000 -0.00067 -0.00066 1.17865 A6 1.17996 -0.00007 0.00000 -0.00087 -0.00087 1.17909 A7 2.07340 0.00049 0.00000 0.00472 0.00472 2.07813 A8 2.07454 0.00013 0.00000 0.00087 0.00087 2.07541 A9 1.99046 -0.00051 0.00000 -0.00567 -0.00567 1.98479 A10 1.66430 0.00001 0.00000 -0.00638 -0.00638 1.65792 A11 2.07697 -0.00001 0.00000 -0.00082 -0.00082 2.07615 A12 2.07416 0.00003 0.00000 0.00062 0.00061 2.07477 A13 1.77955 -0.00008 0.00000 -0.00134 -0.00134 1.77822 A14 1.98643 -0.00003 0.00000 -0.00006 -0.00005 1.98639 A15 1.75859 0.00001 0.00000 -0.00229 -0.00229 1.75629 A16 1.67912 0.00010 0.00000 0.00428 0.00428 1.68340 A17 1.19754 -0.00004 0.00000 0.00205 0.00206 1.19960 A18 1.65983 -0.00007 0.00000 -0.00324 -0.00325 1.65658 A19 2.13118 0.00001 0.00000 0.00748 0.00748 2.13866 A20 1.18006 0.00005 0.00000 -0.00070 -0.00070 1.17936 A21 1.17830 0.00019 0.00000 0.00101 0.00102 1.17932 A22 2.06331 -0.00008 0.00000 -0.00011 -0.00011 2.06320 A23 2.06183 -0.00013 0.00000 0.00005 0.00004 2.06187 A24 2.10185 0.00026 0.00000 0.00217 0.00217 2.10403 A25 0.90844 0.00001 0.00000 -0.00301 -0.00301 0.90543 A26 1.25678 -0.00008 0.00000 -0.00716 -0.00715 1.24963 A27 1.25244 0.00005 0.00000 -0.00382 -0.00383 1.24860 A28 1.77852 0.00005 0.00000 -0.00038 -0.00038 1.77813 A29 1.75595 -0.00007 0.00000 -0.00004 -0.00003 1.75591 A30 1.68134 0.00014 0.00000 0.00207 0.00207 1.68340 A31 2.07726 -0.00003 0.00000 -0.00100 -0.00100 2.07626 A32 2.07381 -0.00001 0.00000 0.00083 0.00084 2.07465 A33 1.98737 -0.00003 0.00000 -0.00071 -0.00071 1.98667 A34 1.19952 0.00008 0.00000 0.00040 0.00040 1.19992 A35 2.07789 -0.00005 0.00000 -0.00145 -0.00146 2.07643 A36 2.07492 0.00006 0.00000 0.00028 0.00028 2.07520 A37 1.98722 -0.00003 0.00000 -0.00112 -0.00113 1.98609 D1 0.31723 -0.00005 0.00000 -0.00099 -0.00099 0.31624 D2 2.87413 -0.00003 0.00000 -0.00300 -0.00300 2.87113 D3 3.10682 -0.00011 0.00000 -0.00410 -0.00409 3.10272 D4 -0.61947 -0.00009 0.00000 -0.00610 -0.00610 -0.62557 D5 2.34445 -0.00012 0.00000 -0.00445 -0.00445 2.34000 D6 -1.38184 -0.00010 0.00000 -0.00646 -0.00646 -1.38830 D7 -0.31575 0.00001 0.00000 -0.00051 -0.00051 -0.31626 D8 -2.86981 0.00003 0.00000 -0.00002 -0.00002 -2.86983 D9 1.59731 -0.00004 0.00000 -0.00453 -0.00453 1.59278 D10 -3.10502 0.00007 0.00000 0.00237 0.00237 -3.10264 D11 0.62412 0.00009 0.00000 0.00287 0.00286 0.62698 D12 -1.19195 0.00002 0.00000 -0.00165 -0.00165 -1.19360 D13 -2.34291 0.00008 0.00000 0.00281 0.00281 -2.34009 D14 1.38622 0.00010 0.00000 0.00330 0.00330 1.38953 D15 -0.42984 0.00003 0.00000 -0.00121 -0.00120 -0.43105 D16 3.13416 0.00005 0.00000 0.00543 0.00543 3.13959 D17 -1.22571 -0.00002 0.00000 0.00338 0.00338 -1.22234 D18 1.21353 0.00012 0.00000 0.00643 0.00642 1.21996 D19 1.21544 -0.00001 0.00000 0.00384 0.00384 1.21928 D20 3.13875 -0.00008 0.00000 0.00179 0.00179 3.14054 D21 -0.70519 0.00005 0.00000 0.00484 0.00483 -0.70036 D22 -1.22797 0.00011 0.00000 0.00555 0.00556 -1.22241 D23 0.69534 0.00004 0.00000 0.00350 0.00350 0.69884 D24 3.13459 0.00018 0.00000 0.00655 0.00655 3.14113 D25 1.40070 0.00009 0.00000 0.00391 0.00392 1.40462 D26 -2.29907 0.00042 0.00000 0.00522 0.00522 -2.29385 D27 -1.45119 -0.00003 0.00000 -0.00164 -0.00165 -1.45283 D28 -0.04521 0.00009 0.00000 -0.00068 -0.00068 -0.04589 D29 2.30476 -0.00009 0.00000 -0.00376 -0.00375 2.30100 D30 -1.39632 -0.00010 0.00000 -0.00399 -0.00399 -1.40031 D31 0.38008 0.00001 0.00000 -0.00029 -0.00029 0.37979 D32 -1.39927 -0.00008 0.00000 -0.00503 -0.00502 -1.40429 D33 2.30083 -0.00005 0.00000 -0.00430 -0.00429 2.29654 D34 0.47399 -0.00010 0.00000 -0.00381 -0.00380 0.47019 D35 0.95353 0.00006 0.00000 0.00441 0.00441 0.95795 D36 3.09933 0.00001 0.00000 0.00318 0.00318 3.10251 D37 -1.16304 0.00001 0.00000 0.00298 0.00298 -1.16006 D38 3.10039 0.00002 0.00000 0.00218 0.00218 3.10257 D39 -1.03700 -0.00003 0.00000 0.00095 0.00095 -1.03605 D40 0.98382 -0.00003 0.00000 0.00075 0.00075 0.98457 D41 -1.16298 0.00002 0.00000 0.00276 0.00277 -1.16021 D42 0.98282 -0.00003 0.00000 0.00153 0.00154 0.98436 D43 3.00364 -0.00004 0.00000 0.00133 0.00133 3.00497 D44 -0.82428 -0.00004 0.00000 0.00005 0.00005 -0.82423 D45 1.45174 -0.00004 0.00000 0.00162 0.00161 1.45335 D46 0.03699 0.00009 0.00000 0.00736 0.00735 0.04433 D47 -0.47645 -0.00001 0.00000 -0.00195 -0.00197 -0.47842 D48 0.48324 0.00001 0.00000 -0.00328 -0.00328 0.47995 D49 -1.87280 -0.00003 0.00000 -0.00426 -0.00426 -1.87706 D50 -0.91311 -0.00002 0.00000 -0.00558 -0.00558 -0.91869 D51 0.91688 0.00015 0.00000 0.00257 0.00256 0.91944 D52 1.87657 0.00017 0.00000 0.00124 0.00124 1.87781 D53 -0.42933 -0.00009 0.00000 -0.00178 -0.00177 -0.43111 D54 -2.33862 -0.00002 0.00000 -0.00106 -0.00106 -2.33968 D55 1.38862 0.00011 0.00000 0.00076 0.00076 1.38938 D56 1.58743 -0.00004 0.00000 0.00658 0.00659 1.59401 D57 -0.32185 0.00002 0.00000 0.00730 0.00730 -0.31456 D58 -2.87781 0.00016 0.00000 0.00912 0.00912 -2.86869 D59 -1.19390 -0.00015 0.00000 0.00005 0.00005 -1.19385 D60 -3.10318 -0.00008 0.00000 0.00077 0.00077 -3.10242 D61 0.62405 0.00005 0.00000 0.00259 0.00259 0.62663 D62 2.33761 0.00007 0.00000 0.00311 0.00311 2.34072 D63 -1.38675 0.00001 0.00000 -0.00149 -0.00149 -1.38824 D64 0.32125 -0.00004 0.00000 -0.00590 -0.00590 0.31535 D65 2.88007 -0.00010 0.00000 -0.01050 -0.01050 2.86958 D66 3.10288 0.00008 0.00000 0.00060 0.00060 3.10348 D67 -0.62148 0.00002 0.00000 -0.00400 -0.00400 -0.62548 D68 0.37948 0.00001 0.00000 0.00024 0.00024 0.37972 D69 2.30127 0.00002 0.00000 -0.00065 -0.00065 2.30062 D70 -1.39840 -0.00010 0.00000 -0.00188 -0.00188 -1.40027 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.015417 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-1.339540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776423 -1.293977 -0.562371 2 1 0 -0.913300 -1.458334 -1.616743 3 6 0 -1.027109 -0.023729 -0.058467 4 1 0 -1.615751 0.663079 -0.641232 5 1 0 -1.142048 0.100838 1.002350 6 6 0 0.018289 -2.188460 0.143973 7 1 0 0.226099 -3.152695 -0.286137 8 1 0 -0.035176 -2.194555 1.216967 9 6 0 1.587141 -0.051140 0.514632 10 1 0 1.724243 0.115314 1.568660 11 6 0 1.838459 -1.321596 0.012288 12 1 0 2.426799 -2.006400 0.597767 13 1 0 1.955082 -1.446245 -1.048319 14 6 0 0.792988 0.843395 -0.192096 15 1 0 0.585753 1.808075 0.237192 16 1 0 0.845517 0.848705 -1.265019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389350 2.121148 0.000000 4 H 2.130906 2.438330 1.076021 0.000000 5 H 2.127803 3.056632 1.074272 1.800520 0.000000 6 C 1.389456 2.121571 2.412446 3.379040 2.706304 7 H 2.129833 2.437130 3.378282 4.251898 3.757327 8 H 2.127564 3.056638 2.706131 3.757285 2.557353 9 C 2.879412 3.574236 2.676471 3.479173 2.776588 10 H 3.575014 4.424907 3.199502 4.042182 2.921736 11 C 2.677425 3.200721 3.146577 4.037027 3.447748 12 H 3.480531 4.044835 4.036224 5.000345 4.164230 13 H 2.778570 2.924187 3.449177 4.167231 4.023795 14 C 2.677408 3.199843 2.020524 2.456881 2.392166 15 H 3.481028 4.043967 2.458505 2.632349 2.546649 16 H 2.777678 2.922256 2.392413 2.545861 3.106555 6 7 8 9 10 6 C 0.000000 7 H 1.076071 0.000000 8 H 1.074343 1.801560 0.000000 9 C 2.677091 3.480418 2.778383 0.000000 10 H 3.201154 4.045317 2.924848 1.075862 0.000000 11 C 2.020349 2.457984 2.392450 1.389089 2.121332 12 H 2.457640 2.634076 2.545611 2.129549 2.436778 13 H 2.392407 2.546031 3.106866 2.127091 3.056196 14 C 3.147260 4.037195 3.449704 1.389366 2.120755 15 H 4.037697 5.001246 4.167320 2.129890 2.436064 16 H 3.448759 4.165705 4.024588 2.127648 3.056103 11 12 13 14 15 11 C 0.000000 12 H 1.076051 0.000000 13 H 1.074256 1.801635 0.000000 14 C 2.412875 3.378543 2.706664 0.000000 15 H 3.378564 4.250845 3.757420 1.076031 0.000000 16 H 2.706965 3.757932 2.558299 1.074221 1.801252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412997 -0.005517 -0.277570 2 1 0 1.804975 -0.007784 -1.279468 3 6 0 0.972225 -1.209719 0.257136 4 1 0 1.292011 -2.131448 -0.196706 5 1 0 0.817189 -1.281253 1.317753 6 6 0 0.981869 1.202708 0.256198 7 1 0 1.310106 2.120410 -0.199886 8 1 0 0.828847 1.276073 1.317054 9 6 0 -1.412447 0.005366 0.277190 10 1 0 -1.805490 0.005824 1.278687 11 6 0 -0.972431 1.210163 -0.256119 12 1 0 -1.293356 2.130196 0.200424 13 1 0 -0.818873 1.282523 -1.316878 14 6 0 -0.981760 -1.202695 -0.257071 15 1 0 -1.310543 -2.120614 0.198088 16 1 0 -0.827582 -1.275761 -1.317656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900583 4.0329067 2.4709082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7402793268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000090 -0.000008 0.006326 Ang= 0.73 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321254 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125008 0.000211477 0.000090000 2 1 0.000011133 -0.000036633 0.000008941 3 6 -0.000101715 0.000178326 0.000125810 4 1 0.000020049 -0.000110960 -0.000143628 5 1 0.000071809 -0.000132195 0.000019862 6 6 -0.000147184 -0.000030480 -0.000031207 7 1 0.000083782 0.000042004 0.000051166 8 1 0.000035949 0.000040693 -0.000074757 9 6 -0.000104269 0.000330776 0.000087256 10 1 -0.000011000 -0.000091910 0.000019340 11 6 0.000062709 -0.000134510 -0.000067974 12 1 -0.000037021 -0.000033588 -0.000064658 13 1 -0.000050324 -0.000041283 0.000008113 14 6 0.000145619 -0.000084881 -0.000017021 15 1 -0.000096109 -0.000042085 0.000010877 16 1 -0.000008434 -0.000064750 -0.000022121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330776 RMS 0.000096490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195305 RMS 0.000046245 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08445 0.00154 0.00444 0.01212 0.01331 Eigenvalues --- 0.01491 0.01953 0.02074 0.02144 0.02234 Eigenvalues --- 0.02429 0.02603 0.03404 0.03617 0.03758 Eigenvalues --- 0.04380 0.04598 0.05471 0.05997 0.06736 Eigenvalues --- 0.06890 0.08633 0.09499 0.10541 0.10715 Eigenvalues --- 0.13984 0.16262 0.20045 0.29247 0.32242 Eigenvalues --- 0.32657 0.33877 0.36992 0.37856 0.38305 Eigenvalues --- 0.39283 0.39605 0.39823 0.39932 0.40059 Eigenvalues --- 0.46118 0.54507 Eigenvectors required to have negative eigenvalues: R10 R11 R7 D25 D60 1 0.42075 0.25388 -0.17001 0.16956 0.16332 R3 R15 R14 R2 D52 1 -0.15976 0.15911 -0.15420 0.15404 -0.14924 RFO step: Lambda0=1.077753912D-08 Lambda=-4.53834414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292439 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R2 2.62549 -0.00007 0.00000 -0.00005 -0.00005 2.62544 R3 2.62569 -0.00005 0.00000 -0.00071 -0.00071 2.62498 R4 5.44130 -0.00008 0.00000 -0.00041 -0.00041 5.44089 R5 2.03338 0.00000 0.00000 -0.00009 -0.00009 2.03330 R6 2.03008 0.00001 0.00000 0.00006 0.00007 2.03015 R7 5.52128 -0.00001 0.00000 0.01570 0.01570 5.53698 R8 2.03348 -0.00001 0.00000 -0.00038 -0.00038 2.03310 R9 2.03021 -0.00008 0.00000 -0.00040 -0.00040 2.02981 R10 3.81791 -0.00003 0.00000 0.00043 0.00042 3.81832 R11 4.97768 -0.00006 0.00000 -0.00780 -0.00780 4.96988 R12 5.52716 0.00000 0.00000 -0.00827 -0.00827 5.51889 R13 2.03309 0.00000 0.00000 -0.00007 -0.00007 2.03302 R14 2.62500 0.00015 0.00000 0.00077 0.00078 2.62578 R15 2.62552 -0.00013 0.00000 0.00004 0.00004 2.62556 R16 2.03344 -0.00002 0.00000 0.00000 0.00000 2.03344 R17 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R18 2.03340 -0.00001 0.00000 -0.00013 -0.00013 2.03328 R19 2.02998 0.00002 0.00000 0.00011 0.00011 2.03009 A1 2.06255 0.00000 0.00000 0.00077 0.00077 2.06331 A2 2.06307 -0.00004 0.00000 -0.00089 -0.00089 2.06218 A3 2.13761 0.00000 0.00000 -0.00086 -0.00086 2.13675 A4 2.10296 0.00005 0.00000 0.00033 0.00033 2.10329 A5 1.17865 0.00002 0.00000 0.00149 0.00149 1.18014 A6 1.17909 0.00003 0.00000 -0.00030 -0.00030 1.17879 A7 2.07813 -0.00015 0.00000 -0.00196 -0.00196 2.07617 A8 2.07541 -0.00007 0.00000 -0.00180 -0.00179 2.07362 A9 1.98479 0.00020 0.00000 0.00279 0.00278 1.98757 A10 1.65792 0.00000 0.00000 -0.00343 -0.00343 1.65449 A11 2.07615 0.00002 0.00000 0.00126 0.00125 2.07741 A12 2.07477 0.00000 0.00000 -0.00028 -0.00028 2.07449 A13 1.77822 0.00000 0.00000 -0.00175 -0.00175 1.77647 A14 1.98639 0.00000 0.00000 0.00038 0.00038 1.98677 A15 1.75629 -0.00003 0.00000 -0.00186 -0.00186 1.75444 A16 1.68340 0.00001 0.00000 0.00124 0.00123 1.68463 A17 1.19960 0.00003 0.00000 0.00366 0.00366 1.20326 A18 1.65658 0.00002 0.00000 0.00203 0.00203 1.65860 A19 2.13866 0.00001 0.00000 0.00092 0.00092 2.13957 A20 1.17936 0.00000 0.00000 -0.00124 -0.00124 1.17812 A21 1.17932 -0.00012 0.00000 -0.00102 -0.00102 1.17830 A22 2.06320 0.00000 0.00000 -0.00127 -0.00127 2.06193 A23 2.06187 0.00012 0.00000 0.00304 0.00303 2.06490 A24 2.10403 -0.00014 0.00000 -0.00198 -0.00198 2.10205 A25 0.90543 -0.00002 0.00000 -0.00156 -0.00156 0.90387 A26 1.24963 -0.00002 0.00000 -0.00272 -0.00272 1.24691 A27 1.24860 -0.00002 0.00000 0.00146 0.00145 1.25006 A28 1.77813 -0.00004 0.00000 -0.00108 -0.00109 1.77705 A29 1.75591 0.00003 0.00000 -0.00005 -0.00005 1.75586 A30 1.68340 -0.00002 0.00000 -0.00062 -0.00062 1.68278 A31 2.07626 0.00002 0.00000 0.00156 0.00156 2.07781 A32 2.07465 0.00002 0.00000 -0.00002 -0.00002 2.07463 A33 1.98667 -0.00002 0.00000 -0.00058 -0.00058 1.98609 A34 1.19992 -0.00002 0.00000 0.00208 0.00208 1.20200 A35 2.07643 0.00009 0.00000 0.00101 0.00101 2.07745 A36 2.07520 -0.00007 0.00000 -0.00124 -0.00124 2.07396 A37 1.98609 0.00002 0.00000 0.00038 0.00038 1.98647 D1 0.31624 -0.00002 0.00000 -0.00161 -0.00161 0.31462 D2 2.87113 0.00000 0.00000 -0.00246 -0.00246 2.86866 D3 3.10272 -0.00001 0.00000 -0.00115 -0.00115 3.10157 D4 -0.62557 0.00002 0.00000 -0.00200 -0.00200 -0.62758 D5 2.34000 -0.00002 0.00000 -0.00216 -0.00216 2.33783 D6 -1.38830 0.00000 0.00000 -0.00302 -0.00301 -1.39131 D7 -0.31626 0.00002 0.00000 -0.00013 -0.00013 -0.31639 D8 -2.86983 -0.00001 0.00000 -0.00274 -0.00274 -2.87257 D9 1.59278 -0.00001 0.00000 -0.00303 -0.00303 1.58976 D10 -3.10264 -0.00001 0.00000 -0.00092 -0.00092 -3.10356 D11 0.62698 -0.00003 0.00000 -0.00353 -0.00353 0.62345 D12 -1.19360 -0.00004 0.00000 -0.00382 -0.00381 -1.19741 D13 -2.34009 0.00000 0.00000 0.00080 0.00080 -2.33929 D14 1.38953 -0.00002 0.00000 -0.00181 -0.00181 1.38772 D15 -0.43105 -0.00003 0.00000 -0.00210 -0.00209 -0.43314 D16 3.13959 0.00004 0.00000 0.00785 0.00785 -3.13575 D17 -1.22234 0.00004 0.00000 0.00547 0.00547 -1.21687 D18 1.21996 -0.00004 0.00000 0.00492 0.00492 1.22488 D19 1.21928 0.00002 0.00000 0.00596 0.00596 1.22525 D20 3.14054 0.00002 0.00000 0.00358 0.00359 -3.13906 D21 -0.70036 -0.00006 0.00000 0.00304 0.00304 -0.69732 D22 -1.22241 0.00000 0.00000 0.00680 0.00680 -1.21562 D23 0.69884 0.00000 0.00000 0.00442 0.00442 0.70326 D24 3.14113 -0.00008 0.00000 0.00387 0.00387 -3.13818 D25 1.40462 0.00001 0.00000 -0.00036 -0.00037 1.40425 D26 -2.29385 -0.00008 0.00000 -0.00260 -0.00261 -2.29646 D27 -1.45283 -0.00003 0.00000 -0.00220 -0.00220 -1.45503 D28 -0.04589 -0.00004 0.00000 0.00202 0.00202 -0.04387 D29 2.30100 -0.00002 0.00000 -0.00438 -0.00439 2.29662 D30 -1.40031 0.00000 0.00000 -0.00213 -0.00213 -1.40244 D31 0.37979 -0.00001 0.00000 -0.00154 -0.00155 0.37824 D32 -1.40429 0.00003 0.00000 -0.00151 -0.00151 -1.40581 D33 2.29654 0.00000 0.00000 -0.00429 -0.00429 2.29225 D34 0.47019 0.00004 0.00000 -0.00290 -0.00290 0.46728 D35 0.95795 -0.00001 0.00000 0.00546 0.00546 0.96341 D36 3.10251 0.00001 0.00000 0.00674 0.00674 3.10925 D37 -1.16006 -0.00001 0.00000 0.00597 0.00597 -1.15409 D38 3.10257 0.00001 0.00000 0.00551 0.00551 3.10808 D39 -1.03605 0.00002 0.00000 0.00678 0.00678 -1.02927 D40 0.98457 0.00000 0.00000 0.00601 0.00601 0.99058 D41 -1.16021 0.00000 0.00000 0.00583 0.00582 -1.15438 D42 0.98436 0.00001 0.00000 0.00710 0.00710 0.99146 D43 3.00497 -0.00001 0.00000 0.00633 0.00633 3.01130 D44 -0.82423 0.00001 0.00000 0.00455 0.00456 -0.81967 D45 1.45335 0.00000 0.00000 0.00107 0.00107 1.45442 D46 0.04433 0.00000 0.00000 0.00533 0.00533 0.04966 D47 -0.47842 0.00002 0.00000 -0.00260 -0.00259 -0.48102 D48 0.47995 0.00000 0.00000 -0.00404 -0.00404 0.47591 D49 -1.87706 0.00001 0.00000 -0.00073 -0.00072 -1.87778 D50 -0.91869 -0.00001 0.00000 -0.00217 -0.00217 -0.92085 D51 0.91944 -0.00006 0.00000 -0.00181 -0.00180 0.91764 D52 1.87781 -0.00008 0.00000 -0.00325 -0.00325 1.87456 D53 -0.43111 0.00000 0.00000 -0.00208 -0.00208 -0.43318 D54 -2.33968 -0.00001 0.00000 -0.00195 -0.00194 -2.34162 D55 1.38938 -0.00004 0.00000 -0.00351 -0.00351 1.38587 D56 1.59401 0.00001 0.00000 -0.00126 -0.00126 1.59276 D57 -0.31456 0.00000 0.00000 -0.00113 -0.00112 -0.31568 D58 -2.86869 -0.00003 0.00000 -0.00268 -0.00269 -2.87138 D59 -1.19385 0.00004 0.00000 -0.00118 -0.00118 -1.19503 D60 -3.10242 0.00002 0.00000 -0.00105 -0.00105 -3.10347 D61 0.62663 -0.00001 0.00000 -0.00261 -0.00261 0.62402 D62 2.34072 -0.00008 0.00000 -0.00125 -0.00125 2.33947 D63 -1.38824 0.00000 0.00000 -0.00085 -0.00085 -1.38909 D64 0.31535 -0.00002 0.00000 -0.00130 -0.00130 0.31405 D65 2.86958 0.00006 0.00000 -0.00091 -0.00091 2.86867 D66 3.10348 -0.00007 0.00000 -0.00223 -0.00223 3.10125 D67 -0.62548 0.00002 0.00000 -0.00184 -0.00184 -0.62732 D68 0.37972 0.00000 0.00000 -0.00124 -0.00125 0.37848 D69 2.30062 -0.00002 0.00000 -0.00196 -0.00197 2.29865 D70 -1.40027 0.00002 0.00000 -0.00034 -0.00035 -1.40062 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.012325 0.001800 NO RMS Displacement 0.002925 0.001200 NO Predicted change in Energy=-2.266225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775148 -1.293454 -0.562119 2 1 0 -0.909681 -1.459854 -1.616471 3 6 0 -1.027292 -0.022752 -0.060167 4 1 0 -1.613969 0.662193 -0.647010 5 1 0 -1.146345 0.100733 1.000358 6 6 0 0.017806 -2.187087 0.146534 7 1 0 0.226633 -3.152116 -0.280794 8 1 0 -0.035843 -2.189855 1.219321 9 6 0 1.588252 -0.051483 0.515655 10 1 0 1.727795 0.111413 1.569883 11 6 0 1.838383 -1.321313 0.010010 12 1 0 2.428408 -2.008279 0.591244 13 1 0 1.950439 -1.444134 -1.051280 14 6 0 0.792503 0.842821 -0.189612 15 1 0 0.582828 1.806557 0.240444 16 1 0 0.845796 0.848887 -1.262550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389322 2.121598 0.000000 4 H 2.129643 2.436998 1.075975 0.000000 5 H 2.126706 3.056016 1.074307 1.802146 0.000000 6 C 1.389081 2.120680 2.412323 3.377987 2.705251 7 H 2.130102 2.437005 3.378451 4.250986 3.755988 8 H 2.126884 3.055848 2.704885 3.756042 2.554986 9 C 2.879192 3.573393 2.678333 3.480711 2.781390 10 H 3.575445 4.424705 3.203993 4.047884 2.930044 11 C 2.675566 3.196324 3.146948 4.035431 3.451320 12 H 3.479079 4.039506 4.038381 5.000551 4.170631 13 H 2.773230 2.915471 3.445216 4.159934 4.023171 14 C 2.675810 3.199323 2.019313 2.456206 2.392876 15 H 3.478258 4.042915 2.455449 2.631172 2.545063 16 H 2.776272 2.921856 2.390384 2.542476 3.106302 6 7 8 9 10 6 C 0.000000 7 H 1.075872 0.000000 8 H 1.074131 1.801439 0.000000 9 C 2.676445 3.478831 2.775872 0.000000 10 H 3.198920 4.040930 2.920470 1.075827 0.000000 11 C 2.020570 2.456450 2.393642 1.389500 2.120882 12 H 2.457792 2.629948 2.549506 2.130874 2.437557 13 H 2.392030 2.546047 3.107578 2.127427 3.056108 14 C 3.145392 4.035845 3.445050 1.389388 2.122629 15 H 4.034509 4.998701 4.160801 2.130477 2.439646 16 H 3.447930 4.165962 4.021309 2.126951 3.056872 11 12 13 14 15 11 C 0.000000 12 H 1.076051 0.000000 13 H 1.074234 1.801278 0.000000 14 C 2.411885 3.378563 2.704339 0.000000 15 H 3.378327 4.252317 3.755783 1.075965 0.000000 16 H 2.704516 3.755611 2.553981 1.074278 1.801465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411830 0.012319 -0.277778 2 1 0 1.802647 0.017892 -1.280114 3 6 0 0.987506 -1.198528 0.255154 4 1 0 1.318587 -2.113974 -0.203177 5 1 0 0.837495 -1.272917 1.316331 6 6 0 0.966446 1.213701 0.258748 7 1 0 1.282181 2.136848 -0.194695 8 1 0 0.811257 1.281932 1.319416 9 6 0 -1.413171 -0.011215 0.277708 10 1 0 -1.806857 -0.011507 1.278915 11 6 0 -0.986751 1.197683 -0.258428 12 1 0 -1.318840 2.115913 0.193740 13 1 0 -0.830719 1.268432 -1.318912 14 6 0 -0.966258 -1.214112 -0.254932 15 1 0 -1.281204 -2.136230 0.201365 16 1 0 -0.812157 -1.285479 -1.315702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914576 4.0343549 2.4721904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7733699724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000055 0.000002 -0.006160 Ang= -0.71 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320019 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026330 -0.000254415 -0.000100577 2 1 -0.000019577 0.000068563 -0.000025392 3 6 0.000115571 -0.000123443 0.000049423 4 1 -0.000041724 0.000065473 0.000107197 5 1 0.000053667 0.000156702 -0.000046914 6 6 -0.000119007 0.000005873 -0.000063342 7 1 -0.000008420 -0.000076176 -0.000039586 8 1 0.000085718 -0.000007350 0.000088522 9 6 0.000086198 -0.000523054 -0.000092744 10 1 -0.000142733 0.000150880 -0.000014297 11 6 0.000107430 0.000256051 0.000087781 12 1 -0.000060700 0.000057580 0.000049208 13 1 0.000002231 -0.000001798 -0.000003090 14 6 -0.000154673 0.000123992 -0.000017764 15 1 0.000104592 0.000050462 -0.000000351 16 1 0.000017759 0.000050662 0.000021926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523054 RMS 0.000119375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213110 RMS 0.000051766 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08397 0.00157 0.00514 0.01195 0.01339 Eigenvalues --- 0.01511 0.01950 0.02078 0.02154 0.02218 Eigenvalues --- 0.02428 0.02599 0.03409 0.03624 0.03758 Eigenvalues --- 0.04386 0.04588 0.05488 0.05998 0.06735 Eigenvalues --- 0.06936 0.08658 0.09522 0.10638 0.10889 Eigenvalues --- 0.13991 0.16276 0.20089 0.29272 0.32278 Eigenvalues --- 0.32712 0.33913 0.37049 0.37858 0.38318 Eigenvalues --- 0.39289 0.39605 0.39823 0.39934 0.40059 Eigenvalues --- 0.46129 0.54518 Eigenvectors required to have negative eigenvalues: R10 R11 D25 D60 R15 1 0.41852 0.24426 0.16961 0.16195 0.15952 R3 R2 R14 R7 D52 1 -0.15939 0.15411 -0.15359 -0.15263 -0.15180 RFO step: Lambda0=2.072172190D-07 Lambda=-5.19039354D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243419 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00002 0.00000 0.00000 0.00000 2.03305 R2 2.62544 0.00012 0.00000 -0.00010 -0.00010 2.62534 R3 2.62498 -0.00001 0.00000 0.00027 0.00027 2.62525 R4 5.44089 0.00005 0.00000 -0.00007 -0.00007 5.44082 R5 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R6 2.03015 -0.00005 0.00000 -0.00013 -0.00013 2.03001 R7 5.53698 -0.00010 0.00000 -0.01653 -0.01653 5.52045 R8 2.03310 0.00005 0.00000 0.00019 0.00019 2.03329 R9 2.02981 0.00009 0.00000 0.00018 0.00018 2.02999 R10 3.81832 0.00006 0.00000 -0.00002 -0.00003 3.81830 R11 4.96988 0.00004 0.00000 0.00381 0.00381 4.97369 R12 5.51889 -0.00002 0.00000 0.00376 0.00377 5.52266 R13 2.03302 0.00003 0.00000 0.00004 0.00004 2.03305 R14 2.62578 -0.00021 0.00000 -0.00037 -0.00037 2.62540 R15 2.62556 0.00016 0.00000 -0.00020 -0.00020 2.62536 R16 2.03344 -0.00005 0.00000 -0.00007 -0.00007 2.03337 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R18 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R19 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 A1 2.06331 0.00001 0.00000 -0.00044 -0.00044 2.06287 A2 2.06218 0.00005 0.00000 0.00067 0.00067 2.06285 A3 2.13675 0.00000 0.00000 0.00101 0.00101 2.13776 A4 2.10329 -0.00007 0.00000 -0.00017 -0.00018 2.10312 A5 1.18014 -0.00004 0.00000 -0.00114 -0.00113 1.17900 A6 1.17879 -0.00001 0.00000 0.00044 0.00044 1.17922 A7 2.07617 0.00008 0.00000 0.00078 0.00078 2.07695 A8 2.07362 0.00010 0.00000 0.00097 0.00097 2.07459 A9 1.98757 -0.00016 0.00000 -0.00076 -0.00076 1.98681 A10 1.65449 0.00001 0.00000 0.00376 0.00376 1.65825 A11 2.07741 0.00001 0.00000 -0.00031 -0.00032 2.07709 A12 2.07449 0.00001 0.00000 0.00027 0.00027 2.07477 A13 1.77647 -0.00001 0.00000 0.00126 0.00125 1.77772 A14 1.98677 -0.00001 0.00000 -0.00032 -0.00032 1.98645 A15 1.75444 0.00003 0.00000 0.00080 0.00080 1.75524 A16 1.68463 -0.00004 0.00000 -0.00149 -0.00149 1.68314 A17 1.20326 -0.00004 0.00000 -0.00217 -0.00217 1.20108 A18 1.65860 0.00000 0.00000 -0.00091 -0.00091 1.65769 A19 2.13957 -0.00001 0.00000 -0.00185 -0.00185 2.13772 A20 1.17812 0.00000 0.00000 0.00103 0.00103 1.17915 A21 1.17830 0.00013 0.00000 0.00064 0.00064 1.17894 A22 2.06193 0.00002 0.00000 0.00090 0.00090 2.06283 A23 2.06490 -0.00014 0.00000 -0.00203 -0.00204 2.06287 A24 2.10205 0.00014 0.00000 0.00103 0.00102 2.10307 A25 0.90387 0.00003 0.00000 0.00143 0.00143 0.90531 A26 1.24691 0.00003 0.00000 0.00307 0.00307 1.24998 A27 1.25006 0.00001 0.00000 -0.00033 -0.00034 1.24972 A28 1.77705 0.00005 0.00000 0.00071 0.00071 1.77776 A29 1.75586 -0.00004 0.00000 -0.00052 -0.00052 1.75533 A30 1.68278 0.00000 0.00000 0.00028 0.00028 1.68306 A31 2.07781 -0.00003 0.00000 -0.00082 -0.00081 2.07700 A32 2.07463 0.00000 0.00000 0.00019 0.00019 2.07482 A33 1.98609 0.00002 0.00000 0.00037 0.00037 1.98646 A34 1.20200 0.00005 0.00000 -0.00101 -0.00102 1.20098 A35 2.07745 -0.00009 0.00000 -0.00032 -0.00032 2.07713 A36 2.07396 0.00005 0.00000 0.00073 0.00073 2.07469 A37 1.98647 0.00000 0.00000 0.00006 0.00006 1.98653 D1 0.31462 0.00003 0.00000 0.00097 0.00097 0.31560 D2 2.86866 0.00001 0.00000 0.00254 0.00254 2.87120 D3 3.10157 0.00002 0.00000 0.00127 0.00126 3.10283 D4 -0.62758 -0.00001 0.00000 0.00283 0.00283 -0.62475 D5 2.33783 0.00002 0.00000 0.00177 0.00177 2.33961 D6 -1.39131 -0.00001 0.00000 0.00334 0.00334 -1.38797 D7 -0.31639 0.00000 0.00000 0.00114 0.00114 -0.31525 D8 -2.87257 -0.00002 0.00000 0.00191 0.00191 -2.87066 D9 1.58976 0.00003 0.00000 0.00282 0.00282 1.59258 D10 -3.10356 0.00002 0.00000 0.00107 0.00107 -3.10249 D11 0.62345 0.00001 0.00000 0.00184 0.00184 0.62529 D12 -1.19741 0.00005 0.00000 0.00275 0.00275 -1.19466 D13 -2.33929 0.00001 0.00000 -0.00006 -0.00006 -2.33935 D14 1.38772 0.00000 0.00000 0.00071 0.00071 1.38843 D15 -0.43314 0.00004 0.00000 0.00161 0.00162 -0.43152 D16 -3.13575 -0.00007 0.00000 -0.00627 -0.00627 3.14117 D17 -1.21687 -0.00005 0.00000 -0.00425 -0.00425 -1.22112 D18 1.22488 0.00002 0.00000 -0.00454 -0.00454 1.22034 D19 1.22525 -0.00006 0.00000 -0.00493 -0.00493 1.22031 D20 -3.13906 -0.00004 0.00000 -0.00292 -0.00292 3.14121 D21 -0.69732 0.00004 0.00000 -0.00320 -0.00320 -0.70052 D22 -1.21562 -0.00002 0.00000 -0.00545 -0.00545 -1.22106 D23 0.70326 0.00000 0.00000 -0.00343 -0.00343 0.69983 D24 -3.13818 0.00008 0.00000 -0.00372 -0.00372 3.14129 D25 1.40425 -0.00001 0.00000 -0.00020 -0.00020 1.40405 D26 -2.29646 0.00004 0.00000 0.00175 0.00175 -2.29471 D27 -1.45503 0.00006 0.00000 0.00150 0.00149 -1.45354 D28 -0.04387 0.00005 0.00000 -0.00152 -0.00153 -0.04540 D29 2.29662 0.00001 0.00000 0.00312 0.00311 2.29973 D30 -1.40244 0.00003 0.00000 0.00258 0.00257 -1.39987 D31 0.37824 0.00000 0.00000 0.00120 0.00119 0.37944 D32 -1.40581 0.00000 0.00000 0.00198 0.00198 -1.40382 D33 2.29225 -0.00003 0.00000 0.00273 0.00272 2.29497 D34 0.46728 -0.00004 0.00000 0.00263 0.00263 0.46991 D35 0.96341 0.00000 0.00000 -0.00436 -0.00436 0.95905 D36 3.10925 -0.00003 0.00000 -0.00518 -0.00518 3.10407 D37 -1.15409 -0.00001 0.00000 -0.00483 -0.00483 -1.15893 D38 3.10808 0.00002 0.00000 -0.00396 -0.00396 3.10412 D39 -1.02927 -0.00001 0.00000 -0.00478 -0.00478 -1.03405 D40 0.99058 0.00000 0.00000 -0.00443 -0.00443 0.98615 D41 -1.15438 0.00000 0.00000 -0.00451 -0.00451 -1.15889 D42 0.99146 -0.00002 0.00000 -0.00533 -0.00533 0.98613 D43 3.01130 -0.00001 0.00000 -0.00498 -0.00498 3.00632 D44 -0.81967 -0.00001 0.00000 -0.00351 -0.00351 -0.82318 D45 1.45442 -0.00001 0.00000 -0.00102 -0.00102 1.45340 D46 0.04966 -0.00003 0.00000 -0.00493 -0.00494 0.04473 D47 -0.48102 -0.00002 0.00000 0.00225 0.00225 -0.47876 D48 0.47591 0.00001 0.00000 0.00332 0.00331 0.47923 D49 -1.87778 -0.00002 0.00000 0.00125 0.00125 -1.87653 D50 -0.92085 0.00001 0.00000 0.00231 0.00231 -0.91854 D51 0.91764 0.00006 0.00000 0.00112 0.00113 0.91876 D52 1.87456 0.00009 0.00000 0.00219 0.00219 1.87675 D53 -0.43318 0.00000 0.00000 0.00167 0.00167 -0.43151 D54 -2.34162 0.00003 0.00000 0.00217 0.00218 -2.33944 D55 1.38587 0.00003 0.00000 0.00252 0.00252 1.38839 D56 1.59276 -0.00001 0.00000 -0.00024 -0.00024 1.59252 D57 -0.31568 0.00002 0.00000 0.00027 0.00027 -0.31541 D58 -2.87138 0.00001 0.00000 0.00061 0.00061 -2.87077 D59 -1.19503 -0.00004 0.00000 0.00052 0.00052 -1.19451 D60 -3.10347 -0.00002 0.00000 0.00102 0.00102 -3.10244 D61 0.62402 -0.00002 0.00000 0.00137 0.00137 0.62539 D62 2.33947 0.00008 0.00000 0.00018 0.00018 2.33966 D63 -1.38909 -0.00001 0.00000 0.00108 0.00108 -1.38802 D64 0.31405 0.00002 0.00000 0.00166 0.00166 0.31571 D65 2.86867 -0.00007 0.00000 0.00256 0.00256 2.87123 D66 3.10125 0.00008 0.00000 0.00149 0.00149 3.10274 D67 -0.62732 -0.00001 0.00000 0.00239 0.00239 -0.62494 D68 0.37848 0.00000 0.00000 0.00097 0.00097 0.37944 D69 2.29865 0.00002 0.00000 0.00117 0.00116 2.29981 D70 -1.40062 0.00002 0.00000 0.00080 0.00080 -1.39982 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009334 0.001800 NO RMS Displacement 0.002434 0.001200 NO Predicted change in Energy=-2.491755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776010 -1.293408 -0.562231 2 1 0 -0.912674 -1.458161 -1.616567 3 6 0 -1.027100 -0.023299 -0.058400 4 1 0 -1.615519 0.662627 -0.642371 5 1 0 -1.141940 0.100400 1.002494 6 6 0 0.018042 -2.187940 0.144336 7 1 0 0.226765 -3.152182 -0.285071 8 1 0 -0.035006 -2.193201 1.217239 9 6 0 1.587312 -0.051030 0.515149 10 1 0 1.723775 0.114052 1.569460 11 6 0 1.838509 -1.321346 0.011801 12 1 0 2.426671 -2.007179 0.596184 13 1 0 1.954003 -1.445591 -1.048958 14 6 0 0.793166 0.843164 -0.191850 15 1 0 0.584505 1.807679 0.237013 16 1 0 0.846063 0.847692 -1.264781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389269 2.121275 0.000000 4 H 2.130088 2.437374 1.075990 0.000000 5 H 2.127198 3.056331 1.074237 1.801654 0.000000 6 C 1.389224 2.121224 2.412280 3.378338 2.705271 7 H 2.130120 2.437398 3.378381 4.251405 3.756389 8 H 2.127258 3.056312 2.705546 3.756585 2.555782 9 C 2.879156 3.574096 2.676728 3.479552 2.776553 10 H 3.574070 4.424193 3.199392 4.042773 2.921294 11 C 2.676939 3.199892 3.146676 4.036632 3.447594 12 H 3.479735 4.043379 4.036433 5.000118 4.164368 13 H 2.777234 2.922357 3.448346 4.165499 4.022860 14 C 2.676647 3.199345 2.020380 2.457097 2.392236 15 H 3.479445 4.042650 2.457035 2.631457 2.545855 16 H 2.776510 2.921279 2.392221 2.545786 3.106628 6 7 8 9 10 6 C 0.000000 7 H 1.075973 0.000000 8 H 1.074227 1.801417 0.000000 9 C 2.677031 3.479738 2.777363 0.000000 10 H 3.199949 4.043341 2.922463 1.075846 0.000000 11 C 2.020557 2.457195 2.392336 1.389303 2.121281 12 H 2.457302 2.631963 2.545618 2.130166 2.437406 13 H 2.392274 2.545452 3.106562 2.127368 3.056403 14 C 3.146655 4.036371 3.448321 1.389280 2.121285 15 H 4.036637 5.000077 4.165535 2.130206 2.437564 16 H 3.447650 4.164414 4.022902 2.127276 3.056391 11 12 13 14 15 11 C 0.000000 12 H 1.076013 0.000000 13 H 1.074237 1.801468 0.000000 14 C 2.412327 3.378431 2.705656 0.000000 15 H 3.378468 4.251555 3.756729 1.075988 0.000000 16 H 2.705427 3.756567 2.556023 1.074244 1.801492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412506 -0.000035 -0.277662 2 1 0 1.804427 -0.000218 -1.279582 3 6 0 0.977014 -1.206082 0.257001 4 1 0 1.300890 -2.125709 -0.198132 5 1 0 0.822595 -1.277474 1.317682 6 6 0 0.977126 1.206198 0.256557 7 1 0 1.300733 2.125696 -0.198985 8 1 0 0.823142 1.278308 1.317242 9 6 0 -1.412590 -0.000164 0.277648 10 1 0 -1.804475 -0.000364 1.279581 11 6 0 -0.977192 1.206157 -0.256564 12 1 0 -1.300962 2.125623 0.199024 13 1 0 -0.823131 1.278334 -1.317244 14 6 0 -0.976897 -1.206170 -0.256972 15 1 0 -1.300576 -2.125932 0.198023 16 1 0 -0.822451 -1.277689 -1.317647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908498 4.0335249 2.4716271 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7591068602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000033 -0.000023 0.004191 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322443 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002864 -0.000004865 -0.000010089 2 1 0.000004133 0.000005779 -0.000004063 3 6 0.000021513 -0.000010093 -0.000017479 4 1 -0.000005002 0.000013874 0.000024109 5 1 -0.000020018 0.000023566 -0.000006392 6 6 0.000007562 -0.000020067 0.000019139 7 1 0.000000818 -0.000013374 -0.000008689 8 1 0.000008943 0.000011413 0.000012359 9 6 -0.000015481 -0.000056303 -0.000023758 10 1 -0.000001695 0.000001986 0.000001426 11 6 0.000023668 0.000025212 0.000024890 12 1 -0.000010523 0.000004819 -0.000008448 13 1 -0.000009711 0.000006284 -0.000003089 14 6 -0.000014980 0.000001073 -0.000004805 15 1 0.000005185 0.000003035 0.000001970 16 1 0.000002722 0.000007660 0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056303 RMS 0.000015015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030466 RMS 0.000006822 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08262 0.00105 0.00446 0.01197 0.01333 Eigenvalues --- 0.01518 0.01947 0.02094 0.02169 0.02200 Eigenvalues --- 0.02425 0.02603 0.03389 0.03605 0.03750 Eigenvalues --- 0.04376 0.04608 0.05488 0.06009 0.06732 Eigenvalues --- 0.06965 0.08679 0.09555 0.10690 0.11329 Eigenvalues --- 0.13995 0.16307 0.20228 0.29320 0.32326 Eigenvalues --- 0.32774 0.33927 0.37091 0.37859 0.38363 Eigenvalues --- 0.39302 0.39605 0.39824 0.39937 0.40059 Eigenvalues --- 0.46129 0.54520 Eigenvectors required to have negative eigenvalues: R10 R11 D25 D60 R7 1 0.41877 0.23994 0.17190 0.16362 -0.16149 R3 R15 D52 R2 D51 1 -0.15982 0.15808 -0.15537 0.15273 -0.15064 RFO step: Lambda0=2.528463029D-09 Lambda=-1.93472126D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091904 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62534 0.00002 0.00000 0.00013 0.00013 2.62547 R3 2.62525 0.00002 0.00000 0.00010 0.00010 2.62536 R4 5.44082 -0.00001 0.00000 -0.00024 -0.00024 5.44058 R5 2.03333 0.00000 0.00000 0.00002 0.00002 2.03335 R6 2.03001 0.00000 0.00000 -0.00006 -0.00006 2.02996 R7 5.52045 0.00000 0.00000 0.00038 0.00038 5.52082 R8 2.03329 0.00001 0.00000 0.00009 0.00009 2.03338 R9 2.02999 0.00001 0.00000 0.00007 0.00007 2.03007 R10 3.81830 0.00000 0.00000 -0.00030 -0.00030 3.81800 R11 4.97369 0.00000 0.00000 -0.00258 -0.00258 4.97111 R12 5.52266 -0.00001 0.00000 -0.00655 -0.00655 5.51610 R13 2.03305 0.00001 0.00000 0.00002 0.00002 2.03307 R14 2.62540 -0.00003 0.00000 -0.00025 -0.00025 2.62515 R15 2.62536 0.00001 0.00000 0.00008 0.00008 2.62543 R16 2.03337 -0.00001 0.00000 -0.00017 -0.00017 2.03320 R17 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06287 0.00000 0.00000 0.00009 0.00009 2.06296 A2 2.06285 0.00000 0.00000 0.00012 0.00012 2.06297 A3 2.13776 0.00000 0.00000 0.00026 0.00026 2.13802 A4 2.10312 0.00000 0.00000 -0.00019 -0.00019 2.10293 A5 1.17900 0.00000 0.00000 0.00020 0.00020 1.17920 A6 1.17922 0.00000 0.00000 -0.00045 -0.00045 1.17878 A7 2.07695 0.00002 0.00000 0.00013 0.00013 2.07708 A8 2.07459 0.00001 0.00000 0.00059 0.00059 2.07518 A9 1.98681 -0.00003 0.00000 -0.00073 -0.00073 1.98608 A10 1.65825 -0.00001 0.00000 -0.00025 -0.00025 1.65799 A11 2.07709 0.00000 0.00000 0.00038 0.00038 2.07747 A12 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A13 1.77772 -0.00001 0.00000 -0.00026 -0.00026 1.77746 A14 1.98645 0.00000 0.00000 -0.00005 -0.00005 1.98639 A15 1.75524 0.00000 0.00000 0.00002 0.00002 1.75526 A16 1.68314 0.00000 0.00000 -0.00036 -0.00036 1.68278 A17 1.20108 -0.00001 0.00000 0.00057 0.00057 1.20166 A18 1.65769 0.00000 0.00000 0.00145 0.00145 1.65914 A19 2.13772 0.00000 0.00000 -0.00091 -0.00091 2.13681 A20 1.17915 0.00001 0.00000 -0.00018 -0.00018 1.17897 A21 1.17894 0.00000 0.00000 0.00057 0.00057 1.17951 A22 2.06283 0.00000 0.00000 -0.00006 -0.00006 2.06277 A23 2.06287 -0.00001 0.00000 -0.00010 -0.00010 2.06277 A24 2.10307 0.00001 0.00000 0.00003 0.00003 2.10310 A25 0.90531 0.00001 0.00000 0.00061 0.00061 0.90591 A26 1.24998 0.00000 0.00000 0.00029 0.00029 1.25026 A27 1.24972 0.00000 0.00000 0.00117 0.00117 1.25089 A28 1.77776 0.00000 0.00000 -0.00048 -0.00048 1.77728 A29 1.75533 -0.00001 0.00000 -0.00050 -0.00050 1.75484 A30 1.68306 0.00000 0.00000 0.00042 0.00042 1.68349 A31 2.07700 0.00000 0.00000 0.00035 0.00035 2.07735 A32 2.07482 0.00000 0.00000 -0.00013 -0.00013 2.07469 A33 1.98646 0.00000 0.00000 0.00010 0.00010 1.98656 A34 1.20098 0.00001 0.00000 0.00108 0.00108 1.20206 A35 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A36 2.07469 0.00001 0.00000 -0.00004 -0.00004 2.07465 A37 1.98653 0.00000 0.00000 0.00002 0.00002 1.98655 D1 0.31560 0.00001 0.00000 -0.00022 -0.00022 0.31537 D2 2.87120 0.00000 0.00000 -0.00048 -0.00048 2.87072 D3 3.10283 0.00000 0.00000 -0.00012 -0.00012 3.10271 D4 -0.62475 -0.00001 0.00000 -0.00038 -0.00038 -0.62512 D5 2.33961 0.00000 0.00000 0.00014 0.00014 2.33974 D6 -1.38797 -0.00001 0.00000 -0.00012 -0.00012 -1.38809 D7 -0.31525 0.00000 0.00000 -0.00058 -0.00058 -0.31583 D8 -2.87066 -0.00001 0.00000 -0.00116 -0.00116 -2.87182 D9 1.59258 0.00000 0.00000 -0.00057 -0.00057 1.59201 D10 -3.10249 0.00000 0.00000 -0.00068 -0.00068 -3.10317 D11 0.62529 0.00000 0.00000 -0.00125 -0.00125 0.62403 D12 -1.19466 0.00000 0.00000 -0.00067 -0.00066 -1.19533 D13 -2.33935 0.00000 0.00000 -0.00068 -0.00068 -2.34003 D14 1.38843 0.00000 0.00000 -0.00126 -0.00126 1.38717 D15 -0.43152 0.00000 0.00000 -0.00067 -0.00067 -0.43219 D16 3.14117 0.00000 0.00000 0.00146 0.00146 -3.14055 D17 -1.22112 0.00000 0.00000 0.00149 0.00149 -1.21963 D18 1.22034 0.00000 0.00000 0.00109 0.00109 1.22143 D19 1.22031 0.00000 0.00000 0.00130 0.00130 1.22162 D20 3.14121 0.00000 0.00000 0.00133 0.00133 -3.14065 D21 -0.70052 0.00001 0.00000 0.00093 0.00093 -0.69959 D22 -1.22106 0.00000 0.00000 0.00132 0.00132 -1.21974 D23 0.69983 0.00000 0.00000 0.00135 0.00135 0.70118 D24 3.14129 0.00001 0.00000 0.00095 0.00095 -3.14095 D25 1.40405 0.00000 0.00000 -0.00093 -0.00093 1.40312 D26 -2.29471 0.00001 0.00000 -0.00092 -0.00092 -2.29564 D27 -1.45354 0.00000 0.00000 0.00070 0.00070 -1.45284 D28 -0.04540 0.00000 0.00000 0.00187 0.00187 -0.04353 D29 2.29973 -0.00001 0.00000 -0.00052 -0.00052 2.29921 D30 -1.39987 0.00000 0.00000 0.00003 0.00003 -1.39983 D31 0.37944 0.00000 0.00000 -0.00037 -0.00037 0.37906 D32 -1.40382 0.00000 0.00000 0.00012 0.00012 -1.40371 D33 2.29497 0.00000 0.00000 -0.00057 -0.00057 2.29440 D34 0.46991 -0.00001 0.00000 -0.00041 -0.00041 0.46950 D35 0.95905 0.00000 0.00000 0.00174 0.00174 0.96078 D36 3.10407 0.00000 0.00000 0.00176 0.00176 3.10582 D37 -1.15893 0.00000 0.00000 0.00187 0.00187 -1.15706 D38 3.10412 0.00000 0.00000 0.00206 0.00206 3.10618 D39 -1.03405 0.00000 0.00000 0.00208 0.00208 -1.03196 D40 0.98615 0.00000 0.00000 0.00219 0.00219 0.98834 D41 -1.15889 0.00000 0.00000 0.00192 0.00192 -1.15697 D42 0.98613 0.00000 0.00000 0.00194 0.00194 0.98807 D43 3.00632 0.00000 0.00000 0.00205 0.00205 3.00837 D44 -0.82318 0.00000 0.00000 0.00145 0.00146 -0.82173 D45 1.45340 0.00000 0.00000 -0.00019 -0.00019 1.45321 D46 0.04473 0.00000 0.00000 0.00044 0.00044 0.04516 D47 -0.47876 -0.00001 0.00000 -0.00104 -0.00103 -0.47980 D48 0.47923 0.00001 0.00000 -0.00064 -0.00064 0.47859 D49 -1.87653 -0.00001 0.00000 -0.00039 -0.00039 -1.87692 D50 -0.91854 0.00000 0.00000 0.00001 0.00001 -0.91853 D51 0.91876 -0.00001 0.00000 -0.00076 -0.00076 0.91801 D52 1.87675 0.00001 0.00000 -0.00036 -0.00036 1.87639 D53 -0.43151 0.00000 0.00000 -0.00066 -0.00066 -0.43217 D54 -2.33944 0.00000 0.00000 0.00012 0.00012 -2.33932 D55 1.38839 0.00000 0.00000 -0.00050 -0.00050 1.38789 D56 1.59252 0.00000 0.00000 -0.00176 -0.00176 1.59076 D57 -0.31541 0.00000 0.00000 -0.00098 -0.00098 -0.31639 D58 -2.87077 0.00000 0.00000 -0.00160 -0.00160 -2.87237 D59 -1.19451 0.00000 0.00000 -0.00136 -0.00135 -1.19587 D60 -3.10244 0.00000 0.00000 -0.00058 -0.00057 -3.10302 D61 0.62539 0.00000 0.00000 -0.00119 -0.00119 0.62419 D62 2.33966 0.00000 0.00000 -0.00055 -0.00055 2.33911 D63 -1.38802 0.00000 0.00000 -0.00068 -0.00068 -1.38870 D64 0.31571 0.00000 0.00000 0.00025 0.00025 0.31596 D65 2.87123 -0.00001 0.00000 0.00012 0.00012 2.87134 D66 3.10274 0.00000 0.00000 -0.00015 -0.00015 3.10259 D67 -0.62494 0.00000 0.00000 -0.00028 -0.00028 -0.62522 D68 0.37944 0.00000 0.00000 -0.00044 -0.00044 0.37900 D69 2.29981 0.00000 0.00000 -0.00121 -0.00121 2.29860 D70 -1.39982 0.00000 0.00000 -0.00070 -0.00070 -1.40052 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-9.539347D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775889 -1.293845 -0.562306 2 1 0 -0.912450 -1.459260 -1.616548 3 6 0 -1.027184 -0.023441 -0.059131 4 1 0 -1.615479 0.662277 -0.643491 5 1 0 -1.142628 0.101347 1.001540 6 6 0 0.018207 -2.187803 0.145044 7 1 0 0.226907 -3.152665 -0.283093 8 1 0 -0.034207 -2.191564 1.218023 9 6 0 1.587230 -0.051506 0.515224 10 1 0 1.723047 0.112530 1.569791 11 6 0 1.838427 -1.321304 0.010942 12 1 0 2.426712 -2.007700 0.594375 13 1 0 1.953099 -1.444721 -1.050003 14 6 0 0.793366 0.843411 -0.191257 15 1 0 0.584613 1.807518 0.238491 16 1 0 0.846793 0.849002 -1.264155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389338 2.121389 0.000000 4 H 2.130238 2.437624 1.076001 0.000000 5 H 2.127598 3.056609 1.074207 1.801210 0.000000 6 C 1.389279 2.121345 2.412259 3.378413 2.705796 7 H 2.130440 2.438003 3.378602 4.251830 3.756928 8 H 2.127338 3.056530 2.705159 3.756337 2.555955 9 C 2.879029 3.574160 2.676907 3.479863 2.777047 10 H 3.573291 4.423700 3.199319 4.043092 2.921495 11 C 2.676568 3.199231 3.146599 4.036378 3.448465 12 H 3.479103 4.042149 4.036552 5.000040 4.165820 13 H 2.776326 2.921053 3.447311 4.164065 4.022770 14 C 2.677331 3.200555 2.020715 2.457612 2.391965 15 H 3.480042 4.044034 2.457413 2.632466 2.544922 16 H 2.778035 2.923557 2.392703 2.546149 3.106471 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074265 1.801457 0.000000 9 C 2.676309 3.479221 2.775398 0.000000 10 H 3.198111 4.041425 2.918995 1.075856 0.000000 11 C 2.020397 2.457099 2.391893 1.389168 2.121132 12 H 2.456671 2.630597 2.545362 2.130186 2.437613 13 H 2.392513 2.546559 3.106622 2.127168 3.056350 14 C 3.146781 4.037070 3.447031 1.389320 2.121269 15 H 4.036353 5.000343 4.163542 2.130209 2.437494 16 H 3.448852 4.166543 4.022737 2.127287 3.056380 11 12 13 14 15 11 C 0.000000 12 H 1.075924 0.000000 13 H 1.074238 1.801453 0.000000 14 C 2.412267 3.378443 2.705175 0.000000 15 H 3.378367 4.251574 3.756332 1.075995 0.000000 16 H 2.705446 3.756464 2.555570 1.074242 1.801510 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412584 -0.000745 -0.277770 2 1 0 1.804654 -0.000575 -1.279627 3 6 0 0.976361 -1.206872 0.256299 4 1 0 1.299575 -2.126534 -0.199257 5 1 0 0.822015 -1.279411 1.316882 6 6 0 0.977704 1.205387 0.257226 7 1 0 1.302054 2.125295 -0.197070 8 1 0 0.822578 1.276544 1.317847 9 6 0 -1.412326 0.001242 0.277825 10 1 0 -1.803196 0.002014 1.280165 11 6 0 -0.976075 1.206690 -0.257310 12 1 0 -1.298806 2.126879 0.197344 13 1 0 -0.821606 1.277641 -1.318014 14 6 0 -0.978237 -1.205575 -0.256375 15 1 0 -1.302511 -2.124693 0.199512 16 1 0 -0.824824 -1.277926 -1.317142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907299 4.0336408 2.4717341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7597179991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000020 0.000376 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322240 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006367 0.000049580 0.000097120 2 1 -0.000002471 0.000000601 0.000004779 3 6 0.000001030 0.000022095 -0.000061713 4 1 0.000020300 -0.000003548 -0.000027674 5 1 0.000001262 -0.000064397 0.000029657 6 6 0.000032014 -0.000009516 0.000001118 7 1 -0.000018390 0.000031279 -0.000021471 8 1 -0.000039261 -0.000013753 -0.000024194 9 6 -0.000050025 0.000099787 0.000008982 10 1 0.000030522 0.000015872 -0.000006104 11 6 -0.000018977 -0.000047790 -0.000043528 12 1 0.000036531 -0.000012499 0.000033418 13 1 0.000011382 -0.000005584 -0.000000724 14 6 0.000028129 -0.000049995 0.000013677 15 1 -0.000009461 -0.000007006 -0.000001580 16 1 -0.000016218 -0.000005126 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099787 RMS 0.000033124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058117 RMS 0.000014732 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08080 0.00276 0.00379 0.01210 0.01330 Eigenvalues --- 0.01518 0.01948 0.02085 0.02168 0.02236 Eigenvalues --- 0.02410 0.02674 0.03396 0.03586 0.03762 Eigenvalues --- 0.04361 0.04614 0.05483 0.06005 0.06715 Eigenvalues --- 0.07040 0.08719 0.09543 0.10729 0.11500 Eigenvalues --- 0.13997 0.16321 0.20313 0.29362 0.32357 Eigenvalues --- 0.32839 0.33947 0.37160 0.37858 0.38376 Eigenvalues --- 0.39305 0.39605 0.39826 0.39939 0.40060 Eigenvalues --- 0.46144 0.54522 Eigenvectors required to have negative eigenvalues: R10 R11 D25 D60 R7 1 0.41864 0.24340 0.17402 0.16334 -0.15926 R3 R15 D52 R2 D51 1 -0.15868 0.15705 -0.15675 0.15214 -0.15128 RFO step: Lambda0=2.803064378D-10 Lambda=-4.74637794D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068205 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62547 -0.00006 0.00000 -0.00012 -0.00012 2.62535 R3 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62533 R4 5.44058 -0.00003 0.00000 0.00006 0.00006 5.44064 R5 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R6 2.02996 0.00003 0.00000 0.00007 0.00007 2.03003 R7 5.52082 0.00000 0.00000 0.00056 0.00056 5.52138 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R10 3.81800 -0.00001 0.00000 0.00015 0.00015 3.81814 R11 4.97111 0.00001 0.00000 0.00215 0.00215 4.97325 R12 5.51610 0.00002 0.00000 0.00527 0.00527 5.52137 R13 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R14 2.62515 0.00005 0.00000 0.00019 0.00019 2.62534 R15 2.62543 -0.00005 0.00000 -0.00007 -0.00007 2.62536 R16 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 R17 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06296 -0.00001 0.00000 -0.00012 -0.00012 2.06284 A2 2.06297 -0.00001 0.00000 -0.00015 -0.00015 2.06282 A3 2.13802 0.00000 0.00000 -0.00033 -0.00033 2.13769 A4 2.10293 0.00002 0.00000 0.00022 0.00022 2.10315 A5 1.17920 0.00001 0.00000 -0.00007 -0.00007 1.17913 A6 1.17878 0.00001 0.00000 0.00034 0.00034 1.17911 A7 2.07708 -0.00001 0.00000 0.00005 0.00005 2.07713 A8 2.07518 -0.00004 0.00000 -0.00044 -0.00044 2.07474 A9 1.98608 0.00004 0.00000 0.00038 0.00038 1.98646 A10 1.65799 0.00000 0.00000 -0.00004 -0.00004 1.65795 A11 2.07747 -0.00001 0.00000 -0.00041 -0.00041 2.07706 A12 2.07477 -0.00001 0.00000 0.00000 0.00000 2.07477 A13 1.77746 0.00000 0.00000 0.00018 0.00018 1.77764 A14 1.98639 0.00001 0.00000 0.00010 0.00010 1.98649 A15 1.75526 -0.00001 0.00000 0.00004 0.00004 1.75531 A16 1.68278 0.00001 0.00000 0.00035 0.00035 1.68313 A17 1.20166 0.00001 0.00000 -0.00051 -0.00051 1.20115 A18 1.65914 0.00000 0.00000 -0.00119 -0.00119 1.65795 A19 2.13681 0.00001 0.00000 0.00086 0.00086 2.13767 A20 1.17897 0.00000 0.00000 0.00015 0.00015 1.17912 A21 1.17951 -0.00003 0.00000 -0.00042 -0.00042 1.17909 A22 2.06277 0.00000 0.00000 0.00005 0.00005 2.06282 A23 2.06277 0.00002 0.00000 0.00007 0.00007 2.06284 A24 2.10310 -0.00003 0.00000 0.00003 0.00003 2.10313 A25 0.90591 -0.00002 0.00000 -0.00048 -0.00048 0.90543 A26 1.25026 -0.00001 0.00000 -0.00036 -0.00036 1.24990 A27 1.25089 -0.00001 0.00000 -0.00100 -0.00100 1.24989 A28 1.77728 -0.00002 0.00000 0.00035 0.00035 1.77763 A29 1.75484 0.00001 0.00000 0.00043 0.00043 1.75527 A30 1.68349 0.00000 0.00000 -0.00035 -0.00035 1.68314 A31 2.07735 0.00001 0.00000 -0.00025 -0.00025 2.07710 A32 2.07469 0.00000 0.00000 0.00004 0.00004 2.07472 A33 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98653 A34 1.20206 -0.00002 0.00000 -0.00088 -0.00088 1.20118 A35 2.07707 0.00001 0.00000 0.00001 0.00001 2.07708 A36 2.07465 0.00001 0.00000 0.00008 0.00008 2.07473 A37 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98652 D1 0.31537 -0.00001 0.00000 0.00019 0.00019 0.31556 D2 2.87072 0.00000 0.00000 0.00029 0.00029 2.87101 D3 3.10271 -0.00001 0.00000 0.00000 0.00000 3.10271 D4 -0.62512 -0.00001 0.00000 0.00010 0.00010 -0.62502 D5 2.33974 -0.00001 0.00000 -0.00019 -0.00019 2.33955 D6 -1.38809 0.00000 0.00000 -0.00009 -0.00009 -1.38818 D7 -0.31583 0.00000 0.00000 0.00027 0.00027 -0.31556 D8 -2.87182 0.00000 0.00000 0.00081 0.00081 -2.87101 D9 1.59201 -0.00001 0.00000 0.00028 0.00028 1.59229 D10 -3.10317 0.00001 0.00000 0.00045 0.00045 -3.10272 D11 0.62403 0.00001 0.00000 0.00099 0.00099 0.62502 D12 -1.19533 0.00000 0.00000 0.00046 0.00046 -1.19487 D13 -2.34003 0.00000 0.00000 0.00049 0.00049 -2.33954 D14 1.38717 0.00000 0.00000 0.00102 0.00102 1.38819 D15 -0.43219 -0.00001 0.00000 0.00049 0.00049 -0.43170 D16 -3.14055 0.00000 0.00000 -0.00104 -0.00104 3.14159 D17 -1.21963 0.00000 0.00000 -0.00108 -0.00108 -1.22071 D18 1.22143 -0.00001 0.00000 -0.00073 -0.00073 1.22070 D19 1.22162 0.00002 0.00000 -0.00092 -0.00092 1.22069 D20 -3.14065 0.00002 0.00000 -0.00096 -0.00096 3.14158 D21 -0.69959 0.00001 0.00000 -0.00061 -0.00061 -0.70020 D22 -1.21974 0.00000 0.00000 -0.00098 -0.00098 -1.22072 D23 0.70118 0.00000 0.00000 -0.00101 -0.00101 0.70016 D24 -3.14095 -0.00001 0.00000 -0.00066 -0.00066 3.14157 D25 1.40312 0.00002 0.00000 0.00074 0.00074 1.40385 D26 -2.29564 0.00001 0.00000 0.00074 0.00074 -2.29489 D27 -1.45284 -0.00002 0.00000 -0.00053 -0.00053 -1.45338 D28 -0.04353 -0.00002 0.00000 -0.00146 -0.00146 -0.04498 D29 2.29921 0.00000 0.00000 0.00038 0.00038 2.29959 D30 -1.39983 0.00000 0.00000 -0.00015 -0.00015 -1.39998 D31 0.37906 0.00001 0.00000 0.00029 0.00029 0.37936 D32 -1.40371 0.00000 0.00000 -0.00015 -0.00015 -1.40385 D33 2.29440 0.00001 0.00000 0.00052 0.00052 2.29493 D34 0.46950 0.00001 0.00000 0.00028 0.00028 0.46978 D35 0.96078 -0.00001 0.00000 -0.00131 -0.00131 0.95947 D36 3.10582 0.00000 0.00000 -0.00130 -0.00130 3.10453 D37 -1.15706 0.00000 0.00000 -0.00133 -0.00133 -1.15839 D38 3.10618 -0.00001 0.00000 -0.00167 -0.00167 3.10451 D39 -1.03196 -0.00001 0.00000 -0.00166 -0.00166 -1.03362 D40 0.98834 -0.00001 0.00000 -0.00169 -0.00169 0.98665 D41 -1.15697 0.00000 0.00000 -0.00147 -0.00147 -1.15844 D42 0.98807 0.00000 0.00000 -0.00145 -0.00145 0.98662 D43 3.00837 0.00000 0.00000 -0.00149 -0.00149 3.00688 D44 -0.82173 0.00000 0.00000 -0.00112 -0.00112 -0.82285 D45 1.45321 0.00000 0.00000 0.00015 0.00015 1.45336 D46 0.04516 0.00001 0.00000 -0.00023 -0.00023 0.04494 D47 -0.47980 0.00001 0.00000 0.00075 0.00075 -0.47904 D48 0.47859 0.00000 0.00000 0.00048 0.00048 0.47907 D49 -1.87692 0.00001 0.00000 0.00016 0.00016 -1.87675 D50 -0.91853 -0.00001 0.00000 -0.00011 -0.00011 -0.91864 D51 0.91801 -0.00001 0.00000 0.00063 0.00063 0.91864 D52 1.87639 -0.00002 0.00000 0.00035 0.00035 1.87675 D53 -0.43217 0.00000 0.00000 0.00048 0.00048 -0.43169 D54 -2.33932 0.00000 0.00000 -0.00017 -0.00017 -2.33950 D55 1.38789 0.00000 0.00000 0.00029 0.00029 1.38818 D56 1.59076 0.00001 0.00000 0.00152 0.00152 1.59228 D57 -0.31639 0.00001 0.00000 0.00087 0.00087 -0.31553 D58 -2.87237 0.00000 0.00000 0.00133 0.00133 -2.87103 D59 -1.19587 0.00002 0.00000 0.00103 0.00103 -1.19484 D60 -3.10302 0.00001 0.00000 0.00038 0.00038 -3.10264 D61 0.62419 0.00001 0.00000 0.00085 0.00085 0.62504 D62 2.33911 -0.00001 0.00000 0.00043 0.00043 2.33954 D63 -1.38870 0.00001 0.00000 0.00051 0.00051 -1.38819 D64 0.31596 0.00000 0.00000 -0.00038 -0.00038 0.31558 D65 2.87134 0.00002 0.00000 -0.00030 -0.00030 2.87105 D66 3.10259 -0.00001 0.00000 0.00010 0.00010 3.10269 D67 -0.62522 0.00001 0.00000 0.00019 0.00019 -0.62503 D68 0.37900 0.00000 0.00000 0.00034 0.00034 0.37935 D69 2.29860 -0.00001 0.00000 0.00095 0.00095 2.29955 D70 -1.40052 0.00000 0.00000 0.00053 0.00053 -1.39999 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002857 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.371804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775948 -1.293519 -0.562208 2 1 0 -0.912457 -1.458432 -1.616542 3 6 0 -1.027168 -0.023328 -0.058638 4 1 0 -1.615481 0.662617 -0.642697 5 1 0 -1.142375 0.100685 1.002187 6 6 0 0.018128 -2.187923 0.144574 7 1 0 0.226742 -3.152311 -0.284605 8 1 0 -0.034807 -2.192845 1.217498 9 6 0 1.587291 -0.051180 0.515142 10 1 0 1.723784 0.113728 1.569483 11 6 0 1.838495 -1.321378 0.011589 12 1 0 2.426756 -2.007319 0.595706 13 1 0 1.953700 -1.445389 -1.049231 14 6 0 0.793196 0.843203 -0.191677 15 1 0 0.584555 1.807602 0.237466 16 1 0 0.846153 0.848065 -1.264600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389273 2.121261 0.000000 4 H 2.130202 2.437512 1.075992 0.000000 5 H 2.127300 3.056379 1.074244 1.801455 0.000000 6 C 1.389264 2.121244 2.412345 3.378468 2.705548 7 H 2.130154 2.437428 3.378444 4.251552 3.756634 8 H 2.127306 3.056373 2.705570 3.756663 2.556041 9 C 2.879061 3.573959 2.676826 3.479633 2.776932 10 H 3.573949 4.424049 3.199578 4.042983 2.921791 11 C 2.676814 3.199583 3.146726 4.036616 3.448062 12 H 3.479597 4.042977 4.036580 5.000188 4.165046 13 H 2.776911 2.921791 3.448058 4.165094 4.022976 14 C 2.676769 3.199534 2.020470 2.457184 2.392295 15 H 3.479569 4.042940 2.457159 2.631698 2.545712 16 H 2.776860 2.921729 2.392280 2.545741 3.106629 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801471 0.000000 9 C 2.676801 3.479613 2.776912 0.000000 10 H 3.199566 4.042992 2.921782 1.075853 0.000000 11 C 2.020475 2.457192 2.392265 1.389270 2.121254 12 H 2.457158 2.631732 2.545651 2.130182 2.437468 13 H 2.392272 2.545706 3.106592 2.127284 3.056366 14 C 3.146668 4.036538 3.448036 1.389281 2.121277 15 H 4.036543 5.000132 4.165051 2.130177 2.437483 16 H 3.447987 4.164981 4.022938 2.127300 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074240 1.801490 0.000000 14 C 2.412339 3.378457 2.705517 0.000000 15 H 3.378446 4.251548 3.756607 1.075992 0.000000 16 H 2.705528 3.756629 2.555968 1.074240 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412486 0.000353 -0.277674 2 1 0 1.804321 0.000457 -1.279630 3 6 0 0.977377 -1.205933 0.256773 4 1 0 1.301349 -2.125473 -0.198470 5 1 0 0.823190 -1.277800 1.317463 6 6 0 0.976749 1.206412 0.256753 7 1 0 1.300277 2.126078 -0.198552 8 1 0 0.822517 1.278241 1.317435 9 6 0 -1.412506 -0.000356 0.277676 10 1 0 -1.804326 -0.000461 1.279642 11 6 0 -0.977383 1.205931 -0.256751 12 1 0 -1.301322 2.125450 0.198560 13 1 0 -0.823195 1.277795 -1.317436 14 6 0 -0.976736 -1.206408 -0.256783 15 1 0 -1.300238 -2.126098 0.198492 16 1 0 -0.822497 -1.278173 -1.317467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906990 4.0336413 2.4716334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587608821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000012 -0.000481 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322476 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001197 0.000004483 0.000000820 2 1 0.000000379 0.000001317 -0.000000920 3 6 0.000007564 0.000001087 0.000008841 4 1 0.000002062 -0.000003454 -0.000006567 5 1 0.000003796 -0.000001971 -0.000001118 6 6 -0.000002034 -0.000003246 0.000003367 7 1 0.000002814 0.000000913 -0.000001457 8 1 -0.000000882 0.000002895 -0.000000455 9 6 -0.000009866 -0.000003418 -0.000002540 10 1 -0.000001594 0.000001456 -0.000002579 11 6 -0.000002878 0.000004369 -0.000002983 12 1 0.000000504 0.000002008 -0.000000307 13 1 0.000000244 -0.000002448 0.000000039 14 6 0.000001181 -0.000004572 0.000005783 15 1 0.000000343 0.000000242 0.000000062 16 1 -0.000000434 0.000000340 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009866 RMS 0.000003280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008371 RMS 0.000001753 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07975 0.00262 0.00468 0.01205 0.01323 Eigenvalues --- 0.01508 0.01946 0.02070 0.02160 0.02235 Eigenvalues --- 0.02390 0.02718 0.03349 0.03575 0.03787 Eigenvalues --- 0.04351 0.04637 0.05496 0.06024 0.06699 Eigenvalues --- 0.07074 0.08727 0.09559 0.10782 0.11687 Eigenvalues --- 0.14000 0.16339 0.20348 0.29383 0.32371 Eigenvalues --- 0.32887 0.33953 0.37160 0.37835 0.38396 Eigenvalues --- 0.39312 0.39605 0.39827 0.39940 0.40060 Eigenvalues --- 0.46167 0.54512 Eigenvectors required to have negative eigenvalues: R10 R11 D25 D60 R15 1 0.41893 0.24287 0.17508 0.16322 0.15785 R3 D52 R2 R7 D51 1 -0.15721 -0.15521 0.15370 -0.15326 -0.15045 RFO step: Lambda0=1.778415262D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62533 R4 5.44064 -0.00001 0.00000 -0.00002 -0.00002 5.44062 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 5.52138 -0.00001 0.00000 0.00000 0.00000 5.52139 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 3.81814 0.00000 0.00000 -0.00007 -0.00007 3.81808 R11 4.97325 0.00000 0.00000 -0.00008 -0.00008 4.97317 R12 5.52137 0.00000 0.00000 -0.00010 -0.00010 5.52127 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62533 R15 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06284 0.00000 0.00000 0.00000 0.00000 2.06283 A2 2.06282 0.00000 0.00000 0.00002 0.00002 2.06284 A3 2.13769 0.00000 0.00000 -0.00002 -0.00002 2.13767 A4 2.10315 0.00000 0.00000 -0.00003 -0.00003 2.10312 A5 1.17913 0.00000 0.00000 -0.00003 -0.00003 1.17910 A6 1.17911 0.00000 0.00000 -0.00001 -0.00001 1.17910 A7 2.07713 -0.00001 0.00000 -0.00009 -0.00009 2.07704 A8 2.07474 0.00000 0.00000 -0.00001 -0.00001 2.07473 A9 1.98646 0.00001 0.00000 0.00009 0.00009 1.98655 A10 1.65795 0.00000 0.00000 -0.00002 -0.00002 1.65793 A11 2.07706 0.00000 0.00000 0.00003 0.00003 2.07709 A12 2.07477 0.00000 0.00000 -0.00004 -0.00004 2.07473 A13 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77763 A14 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A15 1.75531 0.00000 0.00000 -0.00003 -0.00003 1.75528 A16 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A17 1.20115 0.00000 0.00000 0.00003 0.00003 1.20118 A18 1.65795 0.00000 0.00000 0.00002 0.00002 1.65797 A19 2.13767 0.00000 0.00000 0.00002 0.00002 2.13769 A20 1.17912 0.00000 0.00000 -0.00003 -0.00003 1.17910 A21 1.17909 0.00000 0.00000 0.00004 0.00004 1.17913 A22 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A23 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A24 2.10313 0.00000 0.00000 0.00002 0.00002 2.10315 A25 0.90543 0.00000 0.00000 -0.00002 -0.00002 0.90541 A26 1.24990 0.00000 0.00000 -0.00003 -0.00003 1.24987 A27 1.24989 0.00000 0.00000 0.00001 0.00001 1.24990 A28 1.77763 0.00000 0.00000 0.00001 0.00001 1.77763 A29 1.75527 0.00000 0.00000 0.00003 0.00003 1.75530 A30 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A31 2.07710 0.00000 0.00000 -0.00004 -0.00004 2.07706 A32 2.07472 0.00000 0.00000 0.00003 0.00003 2.07475 A33 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A34 1.20118 0.00000 0.00000 -0.00001 -0.00001 1.20116 A35 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A36 2.07473 0.00000 0.00000 0.00001 0.00001 2.07475 A37 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 D1 0.31556 0.00000 0.00000 -0.00002 -0.00002 0.31554 D2 2.87101 0.00000 0.00000 0.00000 0.00000 2.87101 D3 3.10271 0.00000 0.00000 -0.00007 -0.00007 3.10265 D4 -0.62502 0.00000 0.00000 -0.00005 -0.00005 -0.62507 D5 2.33955 0.00000 0.00000 -0.00005 -0.00005 2.33950 D6 -1.38818 0.00000 0.00000 -0.00004 -0.00004 -1.38822 D7 -0.31556 0.00000 0.00000 -0.00002 -0.00002 -0.31557 D8 -2.87101 0.00000 0.00000 -0.00004 -0.00004 -2.87105 D9 1.59229 0.00000 0.00000 -0.00005 -0.00005 1.59224 D10 -3.10272 0.00000 0.00000 0.00003 0.00003 -3.10268 D11 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D12 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D13 -2.33954 0.00000 0.00000 0.00001 0.00001 -2.33953 D14 1.38819 0.00000 0.00000 -0.00001 -0.00001 1.38818 D15 -0.43170 0.00000 0.00000 -0.00002 -0.00002 -0.43172 D16 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D17 -1.22071 0.00000 0.00000 0.00002 0.00002 -1.22069 D18 1.22070 0.00000 0.00000 0.00004 0.00004 1.22074 D19 1.22069 0.00000 0.00000 0.00004 0.00004 1.22074 D20 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D21 -0.70020 0.00000 0.00000 0.00005 0.00005 -0.70015 D22 -1.22072 0.00000 0.00000 0.00005 0.00005 -1.22067 D23 0.70016 0.00000 0.00000 0.00004 0.00004 0.70020 D24 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 D25 1.40385 0.00000 0.00000 0.00004 0.00004 1.40389 D26 -2.29489 0.00000 0.00000 0.00000 0.00000 -2.29490 D27 -1.45338 0.00000 0.00000 -0.00002 -0.00002 -1.45340 D28 -0.04498 0.00000 0.00000 0.00001 0.00001 -0.04497 D29 2.29959 0.00000 0.00000 -0.00004 -0.00004 2.29955 D30 -1.39998 0.00000 0.00000 -0.00003 -0.00003 -1.40001 D31 0.37936 0.00000 0.00000 -0.00001 -0.00001 0.37935 D32 -1.40385 0.00000 0.00000 -0.00003 -0.00003 -1.40389 D33 2.29493 0.00000 0.00000 -0.00006 -0.00006 2.29486 D34 0.46978 0.00000 0.00000 -0.00005 -0.00005 0.46973 D35 0.95947 0.00000 0.00000 0.00006 0.00006 0.95953 D36 3.10453 0.00000 0.00000 0.00002 0.00002 3.10455 D37 -1.15839 0.00000 0.00000 0.00002 0.00002 -1.15838 D38 3.10451 0.00000 0.00000 0.00007 0.00007 3.10458 D39 -1.03362 0.00000 0.00000 0.00004 0.00004 -1.03358 D40 0.98665 0.00000 0.00000 0.00003 0.00003 0.98668 D41 -1.15844 0.00000 0.00000 0.00009 0.00009 -1.15835 D42 0.98662 0.00000 0.00000 0.00006 0.00006 0.98667 D43 3.00688 0.00000 0.00000 0.00005 0.00005 3.00693 D44 -0.82285 0.00000 0.00000 0.00003 0.00003 -0.82282 D45 1.45336 0.00000 0.00000 0.00004 0.00004 1.45340 D46 0.04494 0.00000 0.00000 0.00008 0.00008 0.04502 D47 -0.47904 0.00000 0.00000 -0.00002 -0.00002 -0.47906 D48 0.47907 0.00000 0.00000 -0.00004 -0.00004 0.47903 D49 -1.87675 0.00000 0.00000 0.00000 0.00000 -1.87675 D50 -0.91864 0.00000 0.00000 -0.00002 -0.00002 -0.91866 D51 0.91864 0.00000 0.00000 0.00003 0.00003 0.91866 D52 1.87675 0.00000 0.00000 0.00000 0.00000 1.87675 D53 -0.43169 0.00000 0.00000 -0.00003 -0.00003 -0.43172 D54 -2.33950 0.00000 0.00000 -0.00005 -0.00005 -2.33955 D55 1.38818 0.00000 0.00000 0.00001 0.00001 1.38819 D56 1.59228 0.00000 0.00000 -0.00002 -0.00002 1.59226 D57 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31557 D58 -2.87103 0.00000 0.00000 0.00002 0.00002 -2.87102 D59 -1.19484 0.00000 0.00000 -0.00003 -0.00003 -1.19487 D60 -3.10264 0.00000 0.00000 -0.00006 -0.00006 -3.10269 D61 0.62504 0.00000 0.00000 0.00000 0.00000 0.62504 D62 2.33954 0.00000 0.00000 0.00000 0.00000 2.33954 D63 -1.38819 0.00000 0.00000 0.00001 0.00001 -1.38817 D64 0.31558 0.00000 0.00000 -0.00004 -0.00004 0.31555 D65 2.87105 0.00000 0.00000 -0.00002 -0.00002 2.87102 D66 3.10269 0.00000 0.00000 -0.00002 -0.00002 3.10268 D67 -0.62503 0.00000 0.00000 -0.00001 -0.00001 -0.62504 D68 0.37935 0.00000 0.00000 0.00000 0.00000 0.37935 D69 2.29955 0.00000 0.00000 0.00001 0.00001 2.29956 D70 -1.39999 0.00000 0.00000 -0.00003 -0.00003 -1.40002 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.020369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,10) 2.9218 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R11 R(7,12) 2.6317 -DE/DX = 0.0 ! ! R12 R(8,10) 2.9218 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1909 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4806 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5018 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5592 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5582 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0108 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8738 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8158 -DE/DX = 0.0 ! ! A10 A(3,5,10) 94.9938 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.007 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8754 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8514 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8176 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5717 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4364 -DE/DX = 0.0 ! ! A17 A(6,7,12) 68.8205 -DE/DX = 0.0 ! ! A18 A(6,8,10) 94.9936 -DE/DX = 0.0 ! ! A19 A(1,9,10) 122.4797 -DE/DX = 0.0 ! ! A20 A(1,9,11) 67.5587 -DE/DX = 0.0 ! ! A21 A(1,9,14) 67.5568 -DE/DX = 0.0 ! ! A22 A(10,9,11) 118.1911 -DE/DX = 0.0 ! ! A23 A(10,9,14) 118.1923 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.5003 -DE/DX = 0.0 ! ! A25 A(5,10,8) 51.8776 -DE/DX = 0.0 ! ! A26 A(5,10,9) 71.6141 -DE/DX = 0.0 ! ! A27 A(8,10,9) 71.6134 -DE/DX = 0.0 ! ! A28 A(6,11,9) 101.8505 -DE/DX = 0.0 ! ! A29 A(6,11,12) 100.5694 -DE/DX = 0.0 ! ! A30 A(6,11,13) 96.4368 -DE/DX = 0.0 ! ! A31 A(9,11,12) 119.009 -DE/DX = 0.0 ! ! A32 A(9,11,13) 118.8729 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.8195 -DE/DX = 0.0 ! ! A34 A(7,12,11) 68.8224 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.0077 -DE/DX = 0.0 ! ! A36 A(9,14,16) 118.8735 -DE/DX = 0.0 ! ! A37 A(15,14,16) 113.819 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0803 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4968 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7725 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.811 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) 134.0464 -DE/DX = 0.0 ! ! D6 D(9,1,3,5) -79.5371 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4965 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2313 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7725 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8112 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.461 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) -134.046 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) 79.5376 -DE/DX = 0.0 ! ! D15 D(9,1,6,11) -24.7345 -DE/DX = 0.0 ! ! D16 D(2,1,9,10) -180.0001 -DE/DX = 0.0 ! ! D17 D(2,1,9,11) -69.9415 -DE/DX = 0.0 ! ! D18 D(2,1,9,14) 69.941 -DE/DX = 0.0 ! ! D19 D(3,1,9,10) 69.9405 -DE/DX = 0.0 ! ! D20 D(3,1,9,11) -180.001 -DE/DX = 0.0 ! ! D21 D(3,1,9,14) -40.1185 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) -69.9422 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) 40.1164 -DE/DX = 0.0 ! ! D24 D(6,1,9,14) -180.0012 -DE/DX = 0.0 ! ! D25 D(1,3,5,10) 80.4348 -DE/DX = 0.0 ! ! D26 D(4,3,5,10) -131.4878 -DE/DX = 0.0 ! ! D27 D(3,5,10,8) -83.2724 -DE/DX = 0.0 ! ! D28 D(3,5,10,9) -2.5774 -DE/DX = 0.0 ! ! D29 D(1,6,7,12) 131.7568 -DE/DX = 0.0 ! ! D30 D(8,6,7,12) -80.2131 -DE/DX = 0.0 ! ! D31 D(11,6,7,12) 21.7355 -DE/DX = 0.0 ! ! D32 D(1,6,8,10) -80.4349 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 131.4896 -DE/DX = 0.0 ! ! D34 D(11,6,8,10) 26.9166 -DE/DX = 0.0 ! ! D35 D(1,6,11,9) 54.9738 -DE/DX = 0.0 ! ! D36 D(1,6,11,12) 177.8764 -DE/DX = 0.0 ! ! D37 D(1,6,11,13) -66.371 -DE/DX = 0.0 ! ! D38 D(7,6,11,9) 177.8754 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -59.2219 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 56.5306 -DE/DX = 0.0 ! ! D41 D(8,6,11,9) -66.3737 -DE/DX = 0.0 ! ! D42 D(8,6,11,12) 56.5289 -DE/DX = 0.0 ! ! D43 D(8,6,11,13) 172.2815 -DE/DX = 0.0 ! ! D44 D(6,7,12,11) -47.1461 -DE/DX = 0.0 ! ! D45 D(6,8,10,5) 83.2712 -DE/DX = 0.0 ! ! D46 D(6,8,10,9) 2.5748 -DE/DX = 0.0 ! ! D47 D(1,9,10,5) -27.4471 -DE/DX = 0.0 ! ! D48 D(1,9,10,8) 27.4486 -DE/DX = 0.0 ! ! D49 D(11,9,10,5) -107.5301 -DE/DX = 0.0 ! ! D50 D(11,9,10,8) -52.6344 -DE/DX = 0.0 ! ! D51 D(14,9,10,5) 52.634 -DE/DX = 0.0 ! ! D52 D(14,9,10,8) 107.5297 -DE/DX = 0.0 ! ! D53 D(1,9,11,6) -24.7342 -DE/DX = 0.0 ! ! D54 D(1,9,11,12) -134.0432 -DE/DX = 0.0 ! ! D55 D(1,9,11,13) 79.537 -DE/DX = 0.0 ! ! D56 D(10,9,11,6) 91.2307 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -18.0783 -DE/DX = 0.0 ! ! D58 D(10,9,11,13) -164.4981 -DE/DX = 0.0 ! ! D59 D(14,9,11,6) -68.4591 -DE/DX = 0.0 ! ! D60 D(14,9,11,12) -177.7681 -DE/DX = 0.0 ! ! D61 D(14,9,11,13) 35.8121 -DE/DX = 0.0 ! ! D62 D(1,9,14,15) 134.0456 -DE/DX = 0.0 ! ! D63 D(1,9,14,16) -79.5372 -DE/DX = 0.0 ! ! D64 D(10,9,14,15) 18.0817 -DE/DX = 0.0 ! ! D65 D(10,9,14,16) 164.4989 -DE/DX = 0.0 ! ! D66 D(11,9,14,15) 177.7713 -DE/DX = 0.0 ! ! D67 D(11,9,14,16) -35.8115 -DE/DX = 0.0 ! ! D68 D(6,11,12,7) 21.7351 -DE/DX = 0.0 ! ! D69 D(9,11,12,7) 131.7545 -DE/DX = 0.0 ! ! D70 D(13,11,12,7) -80.2135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775948 -1.293519 -0.562208 2 1 0 -0.912457 -1.458432 -1.616542 3 6 0 -1.027168 -0.023328 -0.058638 4 1 0 -1.615481 0.662617 -0.642697 5 1 0 -1.142375 0.100685 1.002187 6 6 0 0.018128 -2.187923 0.144574 7 1 0 0.226742 -3.152311 -0.284605 8 1 0 -0.034807 -2.192845 1.217498 9 6 0 1.587291 -0.051180 0.515142 10 1 0 1.723784 0.113728 1.569483 11 6 0 1.838495 -1.321378 0.011589 12 1 0 2.426756 -2.007319 0.595706 13 1 0 1.953700 -1.445389 -1.049231 14 6 0 0.793196 0.843203 -0.191677 15 1 0 0.584555 1.807602 0.237466 16 1 0 0.846153 0.848065 -1.264600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389273 2.121261 0.000000 4 H 2.130202 2.437512 1.075992 0.000000 5 H 2.127300 3.056379 1.074244 1.801455 0.000000 6 C 1.389264 2.121244 2.412345 3.378468 2.705548 7 H 2.130154 2.437428 3.378444 4.251552 3.756634 8 H 2.127306 3.056373 2.705570 3.756663 2.556041 9 C 2.879061 3.573959 2.676826 3.479633 2.776932 10 H 3.573949 4.424049 3.199578 4.042983 2.921791 11 C 2.676814 3.199583 3.146726 4.036616 3.448062 12 H 3.479597 4.042977 4.036580 5.000188 4.165046 13 H 2.776911 2.921791 3.448058 4.165094 4.022976 14 C 2.676769 3.199534 2.020470 2.457184 2.392295 15 H 3.479569 4.042940 2.457159 2.631698 2.545712 16 H 2.776860 2.921729 2.392280 2.545741 3.106629 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801471 0.000000 9 C 2.676801 3.479613 2.776912 0.000000 10 H 3.199566 4.042992 2.921782 1.075853 0.000000 11 C 2.020475 2.457192 2.392265 1.389270 2.121254 12 H 2.457158 2.631732 2.545651 2.130182 2.437468 13 H 2.392272 2.545706 3.106592 2.127284 3.056366 14 C 3.146668 4.036538 3.448036 1.389281 2.121277 15 H 4.036543 5.000132 4.165051 2.130177 2.437483 16 H 3.447987 4.164981 4.022938 2.127300 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074240 1.801490 0.000000 14 C 2.412339 3.378457 2.705517 0.000000 15 H 3.378446 4.251548 3.756607 1.075992 0.000000 16 H 2.705528 3.756629 2.555968 1.074240 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412486 0.000353 -0.277674 2 1 0 1.804321 0.000457 -1.279630 3 6 0 0.977377 -1.205933 0.256773 4 1 0 1.301349 -2.125473 -0.198470 5 1 0 0.823190 -1.277800 1.317463 6 6 0 0.976749 1.206412 0.256753 7 1 0 1.300277 2.126078 -0.198552 8 1 0 0.822517 1.278241 1.317435 9 6 0 -1.412506 -0.000356 0.277676 10 1 0 -1.804326 -0.000461 1.279642 11 6 0 -0.977383 1.205931 -0.256751 12 1 0 -1.301322 2.125450 0.198560 13 1 0 -0.823195 1.277795 -1.317436 14 6 0 -0.976736 -1.206408 -0.256783 15 1 0 -1.300238 -2.126098 0.198492 16 1 0 -0.822497 -1.278173 -1.317467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906990 4.0336413 2.4716334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61264 1.62738 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95839 2.00058 2.28240 2.30809 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303739 0.407689 0.438447 -0.044476 -0.049731 0.438459 2 H 0.407689 0.468726 -0.042375 -0.002378 0.002274 -0.042377 3 C 0.438447 -0.042375 5.373112 0.387641 0.397082 -0.112851 4 H -0.044476 -0.002378 0.387641 0.471758 -0.024080 0.003385 5 H -0.049731 0.002274 0.397082 -0.024080 0.474399 0.000554 6 C 0.438459 -0.042377 -0.112851 0.003385 0.000554 5.373126 7 H -0.044483 -0.002378 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049728 0.002274 0.000555 -0.000042 0.001855 0.397083 9 C -0.052654 0.000010 -0.055801 0.001083 -0.006386 -0.055804 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055801 0.000217 -0.018447 0.000187 0.000460 0.093311 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021001 14 C -0.055809 0.000217 0.093330 -0.010548 -0.021000 -0.018450 15 H 0.001083 -0.000016 -0.010550 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000398 -0.021002 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044483 -0.049728 -0.052654 0.000010 -0.055801 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055801 0.000216 -0.018447 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006386 0.000398 0.000460 -0.000011 6 C 0.387643 0.397083 -0.055804 0.000217 0.093311 -0.010549 7 H 0.471763 -0.024078 0.001083 -0.000016 -0.010547 -0.000292 8 H -0.024078 0.474393 -0.006387 0.000398 -0.021002 -0.000563 9 C 0.001083 -0.006387 5.303743 0.407688 0.438453 -0.044479 10 H -0.000016 0.000398 0.407688 0.468729 -0.042377 -0.002378 11 C -0.010547 -0.021002 0.438453 -0.042377 5.373126 0.387643 12 H -0.000292 -0.000563 -0.044479 -0.002378 0.387643 0.471755 13 H -0.000563 0.000959 -0.049732 0.002274 0.397083 -0.024076 14 C 0.000187 0.000461 0.438450 -0.042373 -0.112855 0.003385 15 H 0.000000 -0.000011 -0.044480 -0.002378 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049730 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006387 -0.055809 0.001083 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000398 3 C 0.000461 0.093330 -0.010550 -0.021002 4 H -0.000011 -0.010548 -0.000292 -0.000563 5 H -0.000005 -0.021000 -0.000563 0.000959 6 C -0.021001 -0.018450 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049732 0.438450 -0.044480 -0.049730 10 H 0.002274 -0.042373 -0.002378 0.002274 11 C 0.397083 -0.112855 0.003386 0.000555 12 H -0.024076 0.003385 -0.000062 -0.000042 13 H 0.474393 0.000555 -0.000042 0.001855 14 C 0.000555 5.373117 0.387642 0.397082 15 H -0.000042 0.387642 0.471758 -0.024076 16 H 0.001855 0.397082 -0.024076 0.474394 Mulliken charges: 1 1 C -0.225053 2 H 0.207334 3 C -0.433390 4 H 0.218413 5 H 0.223837 6 C -0.433393 7 H 0.218411 8 H 0.223839 9 C -0.225057 10 H 0.207330 11 C -0.433390 12 H 0.218415 13 H 0.223840 14 C -0.433390 15 H 0.218414 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008860 6 C 0.008858 9 C -0.017727 11 C 0.008865 14 C 0.008863 Electronic spatial extent (au): = 569.8905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6418 ZZ= -36.8766 XY= -0.0023 XZ= -2.0254 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= -0.0023 XZ= -2.0254 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0003 ZZZ= -0.0001 XYY= 0.0003 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6505 YYYY= -308.2163 ZZZZ= -86.4975 XXXY= -0.0156 XXXZ= -13.2374 YYYX= -0.0054 YYYZ= -0.0030 ZZZX= -2.6544 ZZZY= -0.0006 XXYY= -111.4816 XXZZ= -73.4639 YYZZ= -68.8257 XXYZ= -0.0015 YYXZ= -4.0250 ZZXY= -0.0005 N-N= 2.317587608821D+02 E-N=-1.001858276351D+03 KE= 2.312266484624D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|ML4111|11-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq rhf/3-21g scrf=check guess=tcheck ge om=connectivity||chairts2||0,1|C,-0.7759484213,-1.2935194719,-0.562208 1185|H,-0.9124567755,-1.4584322236,-1.6165423897|C,-1.0271677246,-0.02 3327896,-0.0586378345|H,-1.6154805308,0.6626169794,-0.6426973247|H,-1. 1423748016,0.1006851397,1.0021865367|C,0.0181282977,-2.1879225532,0.14 45737534|H,0.2267423362,-3.1523110096,-0.2846051116|H,-0.0348068265,-2 .192845031,1.2174981742|C,1.5872913174,-0.051179535,0.515142101|H,1.72 37837942,0.1137275519,1.5694832254|C,1.8384947226,-1.3213776122,0.0115 891771|H,2.4267561369,-2.007319349,0.5957060715|H,1.9536997815,-1.4453 888265,-1.0492313809|C,0.7931955505,0.8432033311,-0.1916769136|H,0.584 5549171,1.8076016658,0.2374655365|H,0.8461533163,0.8480648,-1.26459984 24||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=5.218e-009 |RMSF=3.280e-006|Dipole=-0.0000362,-0.0000112,-0.0000069|Quadrupole=-3 .1113284,1.1947889,1.9165395,-2.6632521,0.3425401,0.1134102|PG=C01 [X( C6H10)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 11:19:18 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" -------- chairts2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7759484213,-1.2935194719,-0.5622081185 H,0,-0.9124567755,-1.4584322236,-1.6165423897 C,0,-1.0271677246,-0.023327896,-0.0586378345 H,0,-1.6154805308,0.6626169794,-0.6426973247 H,0,-1.1423748016,0.1006851397,1.0021865367 C,0,0.0181282977,-2.1879225532,0.1445737534 H,0,0.2267423362,-3.1523110096,-0.2846051116 H,0,-0.0348068265,-2.192845031,1.2174981742 C,0,1.5872913174,-0.051179535,0.515142101 H,0,1.7237837942,0.1137275519,1.5694832254 C,0,1.8384947226,-1.3213776122,0.0115891771 H,0,2.4267561369,-2.007319349,0.5957060715 H,0,1.9536997815,-1.4453888265,-1.0492313809 C,0,0.7931955505,0.8432033311,-0.1916769136 H,0,0.5845549171,1.8076016658,0.2374655365 H,0,0.8461533163,0.8480648,-1.2645998424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(5,10) 2.9218 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.6317 calculate D2E/DX2 analytically ! ! R12 R(8,10) 2.9218 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1918 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1909 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4806 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 120.5018 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 67.5592 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 67.5582 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 119.0108 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.8738 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8158 calculate D2E/DX2 analytically ! ! A10 A(3,5,10) 94.9938 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.007 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8754 calculate D2E/DX2 analytically ! ! A13 A(1,6,11) 101.8514 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8176 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 100.5717 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 96.4364 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 68.8205 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 94.9936 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 122.4797 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 67.5587 calculate D2E/DX2 analytically ! ! A21 A(1,9,14) 67.5568 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 118.1911 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 118.1923 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 120.5003 calculate D2E/DX2 analytically ! ! A25 A(5,10,8) 51.8776 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 71.6141 calculate D2E/DX2 analytically ! ! A27 A(8,10,9) 71.6134 calculate D2E/DX2 analytically ! ! A28 A(6,11,9) 101.8505 calculate D2E/DX2 analytically ! ! A29 A(6,11,12) 100.5694 calculate D2E/DX2 analytically ! ! A30 A(6,11,13) 96.4368 calculate D2E/DX2 analytically ! ! A31 A(9,11,12) 119.009 calculate D2E/DX2 analytically ! ! A32 A(9,11,13) 118.8729 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 113.8195 calculate D2E/DX2 analytically ! ! A34 A(7,12,11) 68.8224 calculate D2E/DX2 analytically ! ! A35 A(9,14,15) 119.0077 calculate D2E/DX2 analytically ! ! A36 A(9,14,16) 118.8735 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 113.819 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0803 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4968 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7725 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.811 calculate D2E/DX2 analytically ! ! D5 D(9,1,3,4) 134.0464 calculate D2E/DX2 analytically ! ! D6 D(9,1,3,5) -79.5371 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4965 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2313 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7725 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8112 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.461 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,7) -134.046 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,8) 79.5376 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,11) -24.7345 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,10) 179.9999 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,11) -69.9415 calculate D2E/DX2 analytically ! ! D18 D(2,1,9,14) 69.941 calculate D2E/DX2 analytically ! ! D19 D(3,1,9,10) 69.9405 calculate D2E/DX2 analytically ! ! D20 D(3,1,9,11) 179.999 calculate D2E/DX2 analytically ! ! D21 D(3,1,9,14) -40.1185 calculate D2E/DX2 analytically ! ! D22 D(6,1,9,10) -69.9422 calculate D2E/DX2 analytically ! ! D23 D(6,1,9,11) 40.1164 calculate D2E/DX2 analytically ! ! D24 D(6,1,9,14) 179.9988 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,10) 80.4348 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,10) -131.4878 calculate D2E/DX2 analytically ! ! D27 D(3,5,10,8) -83.2724 calculate D2E/DX2 analytically ! ! D28 D(3,5,10,9) -2.5774 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,12) 131.7568 calculate D2E/DX2 analytically ! ! D30 D(8,6,7,12) -80.2131 calculate D2E/DX2 analytically ! ! D31 D(11,6,7,12) 21.7355 calculate D2E/DX2 analytically ! ! D32 D(1,6,8,10) -80.4349 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 131.4896 calculate D2E/DX2 analytically ! ! D34 D(11,6,8,10) 26.9166 calculate D2E/DX2 analytically ! ! D35 D(1,6,11,9) 54.9738 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,12) 177.8764 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,13) -66.371 calculate D2E/DX2 analytically ! ! D38 D(7,6,11,9) 177.8754 calculate D2E/DX2 analytically ! ! D39 D(7,6,11,12) -59.2219 calculate D2E/DX2 analytically ! ! D40 D(7,6,11,13) 56.5306 calculate D2E/DX2 analytically ! ! D41 D(8,6,11,9) -66.3737 calculate D2E/DX2 analytically ! ! D42 D(8,6,11,12) 56.5289 calculate D2E/DX2 analytically ! ! D43 D(8,6,11,13) 172.2815 calculate D2E/DX2 analytically ! ! D44 D(6,7,12,11) -47.1461 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,5) 83.2712 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,9) 2.5748 calculate D2E/DX2 analytically ! ! D47 D(1,9,10,5) -27.4471 calculate D2E/DX2 analytically ! ! D48 D(1,9,10,8) 27.4486 calculate D2E/DX2 analytically ! ! D49 D(11,9,10,5) -107.5301 calculate D2E/DX2 analytically ! ! D50 D(11,9,10,8) -52.6344 calculate D2E/DX2 analytically ! ! D51 D(14,9,10,5) 52.634 calculate D2E/DX2 analytically ! ! D52 D(14,9,10,8) 107.5297 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,6) -24.7342 calculate D2E/DX2 analytically ! ! D54 D(1,9,11,12) -134.0432 calculate D2E/DX2 analytically ! ! D55 D(1,9,11,13) 79.537 calculate D2E/DX2 analytically ! ! D56 D(10,9,11,6) 91.2307 calculate D2E/DX2 analytically ! ! D57 D(10,9,11,12) -18.0783 calculate D2E/DX2 analytically ! ! D58 D(10,9,11,13) -164.4981 calculate D2E/DX2 analytically ! ! D59 D(14,9,11,6) -68.4591 calculate D2E/DX2 analytically ! ! D60 D(14,9,11,12) -177.7681 calculate D2E/DX2 analytically ! ! D61 D(14,9,11,13) 35.8121 calculate D2E/DX2 analytically ! ! D62 D(1,9,14,15) 134.0456 calculate D2E/DX2 analytically ! ! D63 D(1,9,14,16) -79.5372 calculate D2E/DX2 analytically ! ! D64 D(10,9,14,15) 18.0817 calculate D2E/DX2 analytically ! ! D65 D(10,9,14,16) 164.4989 calculate D2E/DX2 analytically ! ! D66 D(11,9,14,15) 177.7713 calculate D2E/DX2 analytically ! ! D67 D(11,9,14,16) -35.8115 calculate D2E/DX2 analytically ! ! D68 D(6,11,12,7) 21.7351 calculate D2E/DX2 analytically ! ! D69 D(9,11,12,7) 131.7545 calculate D2E/DX2 analytically ! ! D70 D(13,11,12,7) -80.2135 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775948 -1.293519 -0.562208 2 1 0 -0.912457 -1.458432 -1.616542 3 6 0 -1.027168 -0.023328 -0.058638 4 1 0 -1.615481 0.662617 -0.642697 5 1 0 -1.142375 0.100685 1.002187 6 6 0 0.018128 -2.187923 0.144574 7 1 0 0.226742 -3.152311 -0.284605 8 1 0 -0.034807 -2.192845 1.217498 9 6 0 1.587291 -0.051180 0.515142 10 1 0 1.723784 0.113728 1.569483 11 6 0 1.838495 -1.321378 0.011589 12 1 0 2.426756 -2.007319 0.595706 13 1 0 1.953700 -1.445389 -1.049231 14 6 0 0.793196 0.843203 -0.191677 15 1 0 0.584555 1.807602 0.237466 16 1 0 0.846153 0.848065 -1.264600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389273 2.121261 0.000000 4 H 2.130202 2.437512 1.075992 0.000000 5 H 2.127300 3.056379 1.074244 1.801455 0.000000 6 C 1.389264 2.121244 2.412345 3.378468 2.705548 7 H 2.130154 2.437428 3.378444 4.251552 3.756634 8 H 2.127306 3.056373 2.705570 3.756663 2.556041 9 C 2.879061 3.573959 2.676826 3.479633 2.776932 10 H 3.573949 4.424049 3.199578 4.042983 2.921791 11 C 2.676814 3.199583 3.146726 4.036616 3.448062 12 H 3.479597 4.042977 4.036580 5.000188 4.165046 13 H 2.776911 2.921791 3.448058 4.165094 4.022976 14 C 2.676769 3.199534 2.020470 2.457184 2.392295 15 H 3.479569 4.042940 2.457159 2.631698 2.545712 16 H 2.776860 2.921729 2.392280 2.545741 3.106629 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801471 0.000000 9 C 2.676801 3.479613 2.776912 0.000000 10 H 3.199566 4.042992 2.921782 1.075853 0.000000 11 C 2.020475 2.457192 2.392265 1.389270 2.121254 12 H 2.457158 2.631732 2.545651 2.130182 2.437468 13 H 2.392272 2.545706 3.106592 2.127284 3.056366 14 C 3.146668 4.036538 3.448036 1.389281 2.121277 15 H 4.036543 5.000132 4.165051 2.130177 2.437483 16 H 3.447987 4.164981 4.022938 2.127300 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075993 0.000000 13 H 1.074240 1.801490 0.000000 14 C 2.412339 3.378457 2.705517 0.000000 15 H 3.378446 4.251548 3.756607 1.075992 0.000000 16 H 2.705528 3.756629 2.555968 1.074240 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412486 0.000353 -0.277674 2 1 0 1.804321 0.000457 -1.279630 3 6 0 0.977377 -1.205933 0.256773 4 1 0 1.301349 -2.125473 -0.198470 5 1 0 0.823190 -1.277800 1.317463 6 6 0 0.976749 1.206412 0.256753 7 1 0 1.300277 2.126078 -0.198552 8 1 0 0.822517 1.278241 1.317435 9 6 0 -1.412506 -0.000356 0.277676 10 1 0 -1.804326 -0.000461 1.279642 11 6 0 -0.977383 1.205931 -0.256751 12 1 0 -1.301322 2.125450 0.198560 13 1 0 -0.823195 1.277795 -1.317436 14 6 0 -0.976736 -1.206408 -0.256783 15 1 0 -1.300238 -2.126098 0.198492 16 1 0 -0.822497 -1.278173 -1.317467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906990 4.0336413 2.4716334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7587608821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322476 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.39D-12 6.89D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.89D-13 1.95D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.82D-14 6.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20677 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61264 1.62738 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95839 2.00058 2.28240 2.30809 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303739 0.407689 0.438447 -0.044476 -0.049731 0.438459 2 H 0.407689 0.468726 -0.042375 -0.002378 0.002274 -0.042377 3 C 0.438447 -0.042375 5.373112 0.387641 0.397082 -0.112851 4 H -0.044476 -0.002378 0.387641 0.471758 -0.024080 0.003385 5 H -0.049731 0.002274 0.397082 -0.024080 0.474399 0.000554 6 C 0.438459 -0.042377 -0.112851 0.003385 0.000554 5.373126 7 H -0.044483 -0.002378 0.003386 -0.000062 -0.000042 0.387643 8 H -0.049728 0.002274 0.000555 -0.000042 0.001855 0.397083 9 C -0.052654 0.000010 -0.055801 0.001083 -0.006386 -0.055804 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000217 11 C -0.055801 0.000217 -0.018447 0.000187 0.000460 0.093311 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010549 13 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021001 14 C -0.055809 0.000217 0.093330 -0.010548 -0.021000 -0.018450 15 H 0.001083 -0.000016 -0.010550 -0.000292 -0.000563 0.000187 16 H -0.006388 0.000398 -0.021002 -0.000563 0.000959 0.000461 7 8 9 10 11 12 1 C -0.044483 -0.049728 -0.052654 0.000010 -0.055801 0.001083 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003386 0.000555 -0.055801 0.000216 -0.018447 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006386 0.000398 0.000460 -0.000011 6 C 0.387643 0.397083 -0.055804 0.000217 0.093311 -0.010549 7 H 0.471763 -0.024078 0.001083 -0.000016 -0.010547 -0.000292 8 H -0.024078 0.474393 -0.006387 0.000398 -0.021002 -0.000563 9 C 0.001083 -0.006387 5.303743 0.407688 0.438453 -0.044479 10 H -0.000016 0.000398 0.407688 0.468729 -0.042377 -0.002378 11 C -0.010547 -0.021002 0.438453 -0.042377 5.373126 0.387643 12 H -0.000292 -0.000563 -0.044479 -0.002378 0.387643 0.471755 13 H -0.000563 0.000959 -0.049732 0.002274 0.397083 -0.024076 14 C 0.000187 0.000461 0.438450 -0.042373 -0.112855 0.003385 15 H 0.000000 -0.000011 -0.044480 -0.002378 0.003386 -0.000062 16 H -0.000011 -0.000005 -0.049730 0.002274 0.000555 -0.000042 13 14 15 16 1 C -0.006387 -0.055809 0.001083 -0.006388 2 H 0.000398 0.000217 -0.000016 0.000398 3 C 0.000461 0.093330 -0.010550 -0.021002 4 H -0.000011 -0.010548 -0.000292 -0.000563 5 H -0.000005 -0.021000 -0.000563 0.000959 6 C -0.021001 -0.018450 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000959 0.000461 -0.000011 -0.000005 9 C -0.049732 0.438450 -0.044480 -0.049730 10 H 0.002274 -0.042373 -0.002378 0.002274 11 C 0.397083 -0.112855 0.003386 0.000555 12 H -0.024076 0.003385 -0.000062 -0.000042 13 H 0.474393 0.000555 -0.000042 0.001855 14 C 0.000555 5.373117 0.387642 0.397082 15 H -0.000042 0.387642 0.471758 -0.024076 16 H 0.001855 0.397082 -0.024076 0.474394 Mulliken charges: 1 1 C -0.225053 2 H 0.207334 3 C -0.433390 4 H 0.218413 5 H 0.223837 6 C -0.433393 7 H 0.218411 8 H 0.223839 9 C -0.225057 10 H 0.207330 11 C -0.433390 12 H 0.218415 13 H 0.223840 14 C -0.433390 15 H 0.218414 16 H 0.223839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017719 3 C 0.008860 6 C 0.008858 9 C -0.017727 11 C 0.008865 14 C 0.008863 APT charges: 1 1 C -0.212447 2 H 0.027450 3 C 0.084204 4 H 0.018021 5 H -0.009727 6 C 0.084188 7 H 0.018021 8 H -0.009721 9 C -0.212467 10 H 0.027452 11 C 0.084217 12 H 0.018023 13 H -0.009721 14 C 0.084210 15 H 0.018021 16 H -0.009724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184997 3 C 0.092498 6 C 0.092487 9 C -0.185015 11 C 0.092519 14 C 0.092507 Electronic spatial extent (au): = 569.8905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3748 YY= -35.6418 ZZ= -36.8766 XY= -0.0023 XZ= -2.0254 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= -0.0023 XZ= -2.0254 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0003 ZZZ= -0.0001 XYY= 0.0003 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6505 YYYY= -308.2163 ZZZZ= -86.4975 XXXY= -0.0156 XXXZ= -13.2374 YYYX= -0.0054 YYYZ= -0.0030 ZZZX= -2.6544 ZZZY= -0.0006 XXYY= -111.4816 XXZZ= -73.4639 YYZZ= -68.8257 XXYZ= -0.0015 YYXZ= -4.0250 ZZXY= -0.0005 N-N= 2.317587608821D+02 E-N=-1.001858276276D+03 KE= 2.312266484393D+02 Exact polarizability: 64.162 -0.002 70.940 -5.802 -0.002 49.764 Approx polarizability: 63.868 -0.002 69.191 -7.399 -0.002 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9382 -0.0002 0.0005 0.0006 1.5932 1.9896 Low frequencies --- 2.1777 209.5552 395.9758 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0456645 2.5571503 0.4527653 Diagonal vibrational hyperpolarizability: 0.0026325 -0.0022965 -0.0010803 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9382 209.5552 395.9758 Red. masses -- 9.8856 2.2190 6.7653 Frc consts -- 3.8967 0.0574 0.6250 IR Inten -- 5.8589 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.9151 Depolar (P) -- 0.2648 0.4682 0.3839 Depolar (U) -- 0.4187 0.6378 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1977 422.0332 497.0795 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3560 0.0000 Raman Activ -- 17.2198 0.0000 3.8806 Depolar (P) -- 0.7500 0.7401 0.5424 Depolar (U) -- 0.8571 0.8506 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0839 574.7998 876.1837 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2921 0.0000 171.7462 Raman Activ -- 0.0000 36.2113 0.0018 Depolar (P) -- 0.7380 0.7495 0.7232 Depolar (U) -- 0.8492 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.6480 905.2320 909.6386 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0322 30.2104 0.0000 Raman Activ -- 9.7506 0.0000 0.7405 Depolar (P) -- 0.7222 0.7485 0.7500 Depolar (U) -- 0.8387 0.8562 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.30 0.02 0.15 0.42 -0.02 0.17 0.21 0.11 0.25 8 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1470 1087.1535 1097.1204 Red. masses -- 1.2973 1.9469 1.2733 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4805 0.0000 38.4038 Raman Activ -- 0.0000 36.4125 0.0000 Depolar (P) -- 0.1867 0.1282 0.0773 Depolar (U) -- 0.3147 0.2272 0.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 5 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4198 1135.3391 1137.2994 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2972 2.7761 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.3379 0.7007 Depolar (U) -- 0.8571 0.5051 0.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.9249 1221.9679 1247.3530 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9822 12.6056 7.7129 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1421 1367.8288 1391.5408 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2007 2.9403 0.0000 Raman Activ -- 0.0000 0.0000 23.8859 Depolar (P) -- 0.3908 0.4628 0.2108 Depolar (U) -- 0.5620 0.6328 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8634 1414.4027 1575.2133 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1719 4.9097 Raman Activ -- 26.1137 0.0002 0.0000 Depolar (P) -- 0.7500 0.7499 0.6650 Depolar (U) -- 0.8571 0.8570 0.7988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9554 1677.7082 1679.4552 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3750 2.0326 IR Inten -- 0.0000 0.1984 11.5275 Raman Activ -- 18.3154 0.0000 0.0010 Depolar (P) -- 0.7500 0.7131 0.7466 Depolar (U) -- 0.8571 0.8325 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.32 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7007 1731.9766 3299.1981 Red. masses -- 1.2185 2.5163 1.0604 Frc consts -- 2.0280 4.4473 6.8007 IR Inten -- 0.0006 0.0000 19.0112 Raman Activ -- 18.7522 3.3302 0.0004 Depolar (P) -- 0.7470 0.7500 0.7138 Depolar (U) -- 0.8552 0.8571 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 5 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 6 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.11 -0.32 -0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.6852 3303.9949 3306.0486 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8073 IR Inten -- 0.0001 0.0000 42.1513 Raman Activ -- 48.6833 148.9658 0.0000 Depolar (P) -- 0.7500 0.2690 0.1386 Depolar (U) -- 0.8571 0.4240 0.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 13 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8784 3319.4608 3372.4907 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5722 0.0005 6.2449 Raman Activ -- 0.0067 320.1571 0.0004 Depolar (P) -- 0.1086 0.1413 0.6955 Depolar (U) -- 0.1960 0.2477 0.8204 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1213 3378.4789 3382.9979 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0002 0.0001 43.2938 Raman Activ -- 124.8340 93.2261 0.0005 Depolar (P) -- 0.6435 0.7500 0.7151 Depolar (U) -- 0.7831 0.8571 0.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.13 -0.10 -0.28 0.14 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.34 -0.06 0.03 0.38 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12994 447.42234 730.18158 X 0.99990 -0.00016 -0.01382 Y 0.00016 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59070 4.03364 2.47163 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.9 (Joules/Mol) 95.77172 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.72 603.13 607.21 715.19 (Kelvin) 759.79 827.01 1260.63 1261.30 1302.43 1308.77 1466.32 1564.17 1578.51 1593.33 1633.50 1636.32 1676.06 1758.14 1794.66 1823.13 1968.00 2002.11 2031.35 2035.01 2266.38 2310.61 2413.84 2416.36 2418.15 2491.92 4746.80 4747.51 4753.71 4756.66 4772.24 4775.96 4852.26 4860.36 4860.87 4867.37 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814141D-57 -57.089301 -131.452973 Total V=0 0.129353D+14 13.111775 30.190978 Vib (Bot) 0.217127D-69 -69.663287 -160.405645 Vib (Bot) 1 0.947968D+00 -0.023206 -0.053434 Vib (Bot) 2 0.451441D+00 -0.345399 -0.795310 Vib (Bot) 3 0.419127D+00 -0.377655 -0.869582 Vib (Bot) 4 0.415409D+00 -0.381524 -0.878493 Vib (Bot) 5 0.331494D+00 -0.479525 -1.104147 Vib (Bot) 6 0.303388D+00 -0.518002 -1.192743 Vib (Bot) 7 0.266484D+00 -0.574329 -1.322441 Vib (V=0) 0.344976D+01 0.537789 1.238305 Vib (V=0) 1 0.157175D+01 0.196383 0.452188 Vib (V=0) 2 0.117365D+01 0.069537 0.160115 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115005D+01 0.060717 0.139805 Vib (V=0) 5 0.109991D+01 0.041356 0.095225 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106658D+01 0.027994 0.064458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108189 11.762039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001194 0.000004503 0.000000815 2 1 0.000000378 0.000001318 -0.000000913 3 6 0.000007546 0.000001064 0.000008832 4 1 0.000002062 -0.000003451 -0.000006566 5 1 0.000003800 -0.000001967 -0.000001116 6 6 -0.000002020 -0.000003252 0.000003368 7 1 0.000002811 0.000000915 -0.000001453 8 1 -0.000000883 0.000002894 -0.000000455 9 6 -0.000009861 -0.000003399 -0.000002547 10 1 -0.000001596 0.000001458 -0.000002572 11 6 -0.000002893 0.000004346 -0.000002991 12 1 0.000000503 0.000002011 -0.000000307 13 1 0.000000247 -0.000002445 0.000000043 14 6 0.000001197 -0.000004578 0.000005785 15 1 0.000000339 0.000000244 0.000000066 16 1 -0.000000435 0.000000339 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009861 RMS 0.000003278 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008368 RMS 0.000001752 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08165 0.00343 0.00505 0.01228 0.01248 Eigenvalues --- 0.01540 0.01612 0.01828 0.02201 0.02297 Eigenvalues --- 0.02595 0.03019 0.03633 0.03673 0.04145 Eigenvalues --- 0.04188 0.04438 0.05433 0.05590 0.06656 Eigenvalues --- 0.07465 0.08321 0.10640 0.11139 0.13516 Eigenvalues --- 0.14123 0.17046 0.18056 0.31828 0.33144 Eigenvalues --- 0.33813 0.34426 0.35515 0.38846 0.39246 Eigenvalues --- 0.39267 0.39492 0.39589 0.39799 0.41905 Eigenvalues --- 0.47226 0.54742 Eigenvectors required to have negative eigenvalues: R10 R11 R15 D51 R2 1 0.36128 0.20920 0.18913 -0.18649 0.18022 D25 R7 D52 D60 D6 1 0.17481 -0.16985 -0.16753 0.16522 -0.16461 Angle between quadratic step and forces= 54.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62535 -0.00001 0.00000 -0.00001 -0.00001 2.62534 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R4 5.44064 -0.00001 0.00000 -0.00009 -0.00009 5.44054 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 5.52138 -0.00001 0.00000 -0.00013 -0.00013 5.52126 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 3.81814 0.00000 0.00000 -0.00008 -0.00008 3.81806 R11 4.97325 0.00000 0.00000 -0.00009 -0.00009 4.97317 R12 5.52137 0.00000 0.00000 -0.00011 -0.00011 5.52126 R13 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R14 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R15 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A2 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A3 2.13769 0.00000 0.00000 -0.00002 -0.00002 2.13767 A4 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A5 1.17913 0.00000 0.00000 -0.00002 -0.00002 1.17911 A6 1.17911 0.00000 0.00000 0.00000 0.00000 1.17911 A7 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A8 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A9 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A10 1.65795 0.00000 0.00000 0.00000 0.00000 1.65795 A11 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A12 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A13 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A14 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A15 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75528 A16 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A17 1.20115 0.00000 0.00000 0.00002 0.00002 1.20116 A18 1.65795 0.00000 0.00000 0.00000 0.00000 1.65795 A19 2.13767 0.00000 0.00000 -0.00001 -0.00001 2.13767 A20 1.17912 0.00000 0.00000 -0.00001 -0.00001 1.17911 A21 1.17909 0.00000 0.00000 0.00003 0.00003 1.17911 A22 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A23 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A24 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A25 0.90543 0.00000 0.00000 0.00001 0.00001 0.90544 A26 1.24990 0.00000 0.00000 0.00000 0.00000 1.24990 A27 1.24989 0.00000 0.00000 0.00002 0.00002 1.24990 A28 1.77763 0.00000 0.00000 0.00000 0.00000 1.77762 A29 1.75527 0.00000 0.00000 0.00002 0.00002 1.75528 A30 1.68314 0.00000 0.00000 0.00002 0.00002 1.68316 A31 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A32 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A33 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98651 A34 1.20118 0.00000 0.00000 -0.00002 -0.00002 1.20116 A35 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A36 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A37 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 D1 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D2 2.87101 0.00000 0.00000 0.00002 0.00002 2.87103 D3 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D4 -0.62502 0.00000 0.00000 -0.00001 -0.00001 -0.62503 D5 2.33955 0.00000 0.00000 -0.00003 -0.00003 2.33952 D6 -1.38818 0.00000 0.00000 -0.00001 -0.00001 -1.38819 D7 -0.31556 0.00000 0.00000 -0.00001 -0.00001 -0.31556 D8 -2.87101 0.00000 0.00000 -0.00003 -0.00003 -2.87103 D9 1.59229 0.00000 0.00000 -0.00004 -0.00004 1.59224 D10 -3.10272 0.00000 0.00000 0.00003 0.00003 -3.10268 D11 0.62502 0.00000 0.00000 0.00001 0.00001 0.62503 D12 -1.19487 0.00000 0.00000 0.00000 0.00000 -1.19487 D13 -2.33954 0.00000 0.00000 0.00002 0.00002 -2.33952 D14 1.38819 0.00000 0.00000 0.00000 0.00000 1.38819 D15 -0.43170 0.00000 0.00000 -0.00002 -0.00002 -0.43172 D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.22071 0.00000 0.00000 0.00000 0.00000 -1.22071 D18 1.22070 0.00000 0.00000 0.00001 0.00001 1.22071 D19 1.22069 0.00000 0.00000 0.00001 0.00001 1.22071 D20 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D21 -0.70020 0.00000 0.00000 0.00002 0.00002 -0.70018 D22 -1.22072 0.00000 0.00000 0.00002 0.00002 -1.22071 D23 0.70016 0.00000 0.00000 0.00002 0.00002 0.70018 D24 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D25 1.40385 0.00000 0.00000 0.00000 0.00000 1.40386 D26 -2.29489 0.00000 0.00000 -0.00001 -0.00001 -2.29490 D27 -1.45338 0.00000 0.00000 0.00000 0.00000 -1.45338 D28 -0.04498 0.00000 0.00000 0.00001 0.00001 -0.04497 D29 2.29959 0.00000 0.00000 -0.00003 -0.00003 2.29956 D30 -1.39998 0.00000 0.00000 -0.00002 -0.00002 -1.40001 D31 0.37936 0.00000 0.00000 0.00000 0.00000 0.37936 D32 -1.40385 0.00000 0.00000 0.00000 0.00000 -1.40386 D33 2.29493 0.00000 0.00000 -0.00002 -0.00002 2.29490 D34 0.46978 0.00000 0.00000 -0.00002 -0.00002 0.46977 D35 0.95947 0.00000 0.00000 0.00003 0.00003 0.95950 D36 3.10453 0.00000 0.00000 0.00000 0.00000 3.10453 D37 -1.15839 0.00000 0.00000 0.00000 0.00000 -1.15839 D38 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D39 -1.03362 0.00000 0.00000 0.00000 0.00000 -1.03362 D40 0.98665 0.00000 0.00000 0.00000 0.00000 0.98664 D41 -1.15844 0.00000 0.00000 0.00005 0.00005 -1.15839 D42 0.98662 0.00000 0.00000 0.00002 0.00002 0.98664 D43 3.00688 0.00000 0.00000 0.00002 0.00002 3.00690 D44 -0.82285 0.00000 0.00000 0.00000 0.00000 -0.82285 D45 1.45336 0.00000 0.00000 0.00002 0.00002 1.45338 D46 0.04494 0.00000 0.00000 0.00003 0.00003 0.04497 D47 -0.47904 0.00000 0.00000 -0.00002 -0.00002 -0.47906 D48 0.47907 0.00000 0.00000 -0.00001 -0.00001 0.47906 D49 -1.87675 0.00000 0.00000 -0.00001 -0.00001 -1.87676 D50 -0.91864 0.00000 0.00000 0.00000 0.00000 -0.91864 D51 0.91864 0.00000 0.00000 0.00001 0.00001 0.91864 D52 1.87675 0.00000 0.00000 0.00001 0.00001 1.87676 D53 -0.43169 0.00000 0.00000 -0.00002 -0.00002 -0.43172 D54 -2.33950 0.00000 0.00000 -0.00003 -0.00003 -2.33952 D55 1.38818 0.00000 0.00000 0.00001 0.00001 1.38819 D56 1.59228 0.00000 0.00000 -0.00003 -0.00003 1.59224 D57 -0.31553 0.00000 0.00000 -0.00004 -0.00004 -0.31556 D58 -2.87103 0.00000 0.00000 0.00000 0.00000 -2.87103 D59 -1.19484 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D60 -3.10264 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D61 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D62 2.33954 0.00000 0.00000 -0.00001 -0.00001 2.33952 D63 -1.38819 0.00000 0.00000 0.00000 0.00000 -1.38819 D64 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31556 D65 2.87105 0.00000 0.00000 -0.00001 -0.00001 2.87103 D66 3.10269 0.00000 0.00000 -0.00001 -0.00001 3.10268 D67 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D68 0.37935 0.00000 0.00000 0.00001 0.00001 0.37936 D69 2.29955 0.00000 0.00000 0.00001 0.00001 2.29956 D70 -1.39999 0.00000 0.00000 -0.00002 -0.00002 -1.40001 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.722272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8791 -DE/DX = 0.0 ! ! R5 R(3,4) 1.076 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R7 R(5,10) 2.9218 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R11 R(7,12) 2.6317 -DE/DX = 0.0 ! ! R12 R(8,10) 2.9218 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1909 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4806 -DE/DX = 0.0 ! ! A4 A(3,1,6) 120.5018 -DE/DX = 0.0 ! ! A5 A(3,1,9) 67.5592 -DE/DX = 0.0 ! ! A6 A(6,1,9) 67.5582 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.0108 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.8738 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8158 -DE/DX = 0.0 ! ! A10 A(3,5,10) 94.9938 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.007 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8754 -DE/DX = 0.0 ! ! A13 A(1,6,11) 101.8514 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8176 -DE/DX = 0.0 ! ! A15 A(7,6,11) 100.5717 -DE/DX = 0.0 ! ! A16 A(8,6,11) 96.4364 -DE/DX = 0.0 ! ! A17 A(6,7,12) 68.8205 -DE/DX = 0.0 ! ! A18 A(6,8,10) 94.9936 -DE/DX = 0.0 ! ! A19 A(1,9,10) 122.4797 -DE/DX = 0.0 ! ! A20 A(1,9,11) 67.5587 -DE/DX = 0.0 ! ! A21 A(1,9,14) 67.5568 -DE/DX = 0.0 ! ! A22 A(10,9,11) 118.1911 -DE/DX = 0.0 ! ! A23 A(10,9,14) 118.1923 -DE/DX = 0.0 ! ! A24 A(11,9,14) 120.5003 -DE/DX = 0.0 ! ! A25 A(5,10,8) 51.8776 -DE/DX = 0.0 ! ! A26 A(5,10,9) 71.6141 -DE/DX = 0.0 ! ! A27 A(8,10,9) 71.6134 -DE/DX = 0.0 ! ! A28 A(6,11,9) 101.8505 -DE/DX = 0.0 ! ! A29 A(6,11,12) 100.5694 -DE/DX = 0.0 ! ! A30 A(6,11,13) 96.4368 -DE/DX = 0.0 ! ! A31 A(9,11,12) 119.009 -DE/DX = 0.0 ! ! A32 A(9,11,13) 118.8729 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.8195 -DE/DX = 0.0 ! ! A34 A(7,12,11) 68.8224 -DE/DX = 0.0 ! ! A35 A(9,14,15) 119.0077 -DE/DX = 0.0 ! ! A36 A(9,14,16) 118.8735 -DE/DX = 0.0 ! ! A37 A(15,14,16) 113.819 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0803 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4968 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7725 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.811 -DE/DX = 0.0 ! ! D5 D(9,1,3,4) 134.0464 -DE/DX = 0.0 ! ! D6 D(9,1,3,5) -79.5371 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.4965 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2313 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7725 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8112 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.461 -DE/DX = 0.0 ! ! D13 D(9,1,6,7) -134.046 -DE/DX = 0.0 ! ! D14 D(9,1,6,8) 79.5376 -DE/DX = 0.0 ! ! D15 D(9,1,6,11) -24.7345 -DE/DX = 0.0 ! ! D16 D(2,1,9,10) -180.0001 -DE/DX = 0.0 ! ! D17 D(2,1,9,11) -69.9415 -DE/DX = 0.0 ! ! D18 D(2,1,9,14) 69.941 -DE/DX = 0.0 ! ! D19 D(3,1,9,10) 69.9405 -DE/DX = 0.0 ! ! D20 D(3,1,9,11) 179.999 -DE/DX = 0.0 ! ! D21 D(3,1,9,14) -40.1185 -DE/DX = 0.0 ! ! D22 D(6,1,9,10) -69.9422 -DE/DX = 0.0 ! ! D23 D(6,1,9,11) 40.1164 -DE/DX = 0.0 ! ! D24 D(6,1,9,14) -180.0012 -DE/DX = 0.0 ! ! D25 D(1,3,5,10) 80.4348 -DE/DX = 0.0 ! ! D26 D(4,3,5,10) -131.4878 -DE/DX = 0.0 ! ! D27 D(3,5,10,8) -83.2724 -DE/DX = 0.0 ! ! D28 D(3,5,10,9) -2.5774 -DE/DX = 0.0 ! ! D29 D(1,6,7,12) 131.7568 -DE/DX = 0.0 ! ! D30 D(8,6,7,12) -80.2131 -DE/DX = 0.0 ! ! D31 D(11,6,7,12) 21.7355 -DE/DX = 0.0 ! ! D32 D(1,6,8,10) -80.4349 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 131.4896 -DE/DX = 0.0 ! ! D34 D(11,6,8,10) 26.9166 -DE/DX = 0.0 ! ! D35 D(1,6,11,9) 54.9738 -DE/DX = 0.0 ! ! D36 D(1,6,11,12) 177.8764 -DE/DX = 0.0 ! ! D37 D(1,6,11,13) -66.371 -DE/DX = 0.0 ! ! D38 D(7,6,11,9) 177.8754 -DE/DX = 0.0 ! ! D39 D(7,6,11,12) -59.2219 -DE/DX = 0.0 ! ! D40 D(7,6,11,13) 56.5306 -DE/DX = 0.0 ! ! D41 D(8,6,11,9) -66.3737 -DE/DX = 0.0 ! ! D42 D(8,6,11,12) 56.5289 -DE/DX = 0.0 ! ! D43 D(8,6,11,13) 172.2815 -DE/DX = 0.0 ! ! D44 D(6,7,12,11) -47.1461 -DE/DX = 0.0 ! ! D45 D(6,8,10,5) 83.2712 -DE/DX = 0.0 ! ! D46 D(6,8,10,9) 2.5748 -DE/DX = 0.0 ! ! D47 D(1,9,10,5) -27.4471 -DE/DX = 0.0 ! ! D48 D(1,9,10,8) 27.4486 -DE/DX = 0.0 ! ! D49 D(11,9,10,5) -107.5301 -DE/DX = 0.0 ! ! D50 D(11,9,10,8) -52.6344 -DE/DX = 0.0 ! ! D51 D(14,9,10,5) 52.634 -DE/DX = 0.0 ! ! D52 D(14,9,10,8) 107.5297 -DE/DX = 0.0 ! ! D53 D(1,9,11,6) -24.7342 -DE/DX = 0.0 ! ! D54 D(1,9,11,12) -134.0432 -DE/DX = 0.0 ! ! D55 D(1,9,11,13) 79.537 -DE/DX = 0.0 ! ! D56 D(10,9,11,6) 91.2307 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) -18.0783 -DE/DX = 0.0 ! ! D58 D(10,9,11,13) -164.4981 -DE/DX = 0.0 ! ! D59 D(14,9,11,6) -68.4591 -DE/DX = 0.0 ! ! D60 D(14,9,11,12) -177.7681 -DE/DX = 0.0 ! ! D61 D(14,9,11,13) 35.8121 -DE/DX = 0.0 ! ! D62 D(1,9,14,15) 134.0456 -DE/DX = 0.0 ! ! D63 D(1,9,14,16) -79.5372 -DE/DX = 0.0 ! ! D64 D(10,9,14,15) 18.0817 -DE/DX = 0.0 ! ! D65 D(10,9,14,16) 164.4989 -DE/DX = 0.0 ! ! D66 D(11,9,14,15) 177.7713 -DE/DX = 0.0 ! ! D67 D(11,9,14,16) -35.8115 -DE/DX = 0.0 ! ! D68 D(6,11,12,7) 21.7351 -DE/DX = 0.0 ! ! D69 D(9,11,12,7) 131.7545 -DE/DX = 0.0 ! ! D70 D(13,11,12,7) -80.2135 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|ML4111|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airts2||0,1|C,-0.7759484213,-1.2935194719,-0.5622081185|H,-0.912456775 5,-1.4584322236,-1.6165423897|C,-1.0271677246,-0.023327896,-0.05863783 45|H,-1.6154805308,0.6626169794,-0.6426973247|H,-1.1423748016,0.100685 1397,1.0021865367|C,0.0181282977,-2.1879225532,0.1445737534|H,0.226742 3362,-3.1523110096,-0.2846051116|H,-0.0348068265,-2.192845031,1.217498 1742|C,1.5872913174,-0.051179535,0.515142101|H,1.7237837942,0.11372755 19,1.5694832254|C,1.8384947226,-1.3213776122,0.0115891771|H,2.42675613 69,-2.007319349,0.5957060715|H,1.9536997815,-1.4453888265,-1.049231380 9|C,0.7931955505,0.8432033311,-0.1916769136|H,0.5845549171,1.807601665 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 11:19:24 2014.