Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48277/Gau-7976.inp -scrdir=/home/scan-user-1/run/48277/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 7977. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 6-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.254605.cx1b/rwf --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; -------------------------------------------- Initial OPT Calculation Chair B ModRedundant -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.06968 -1.20844 -0.25408 H 0.89448 -1.27522 -1.31047 H 1.35685 -2.12985 0.21773 C 1.44036 -0.00085 0.30475 H 1.80355 -0.00155 1.3176 C 1.07111 1.20763 -0.25329 H 1.35948 2.12824 0.2193 H 0.89636 1.27571 -1.30962 C -1.07089 -1.20745 0.25395 H -0.8951 -1.27428 1.31023 H -1.35934 -2.12864 -0.21739 C -1.44054 0.00045 -0.30467 H -1.80413 0.00032 -1.31738 C -1.06975 1.20857 0.25328 H -1.35701 2.12953 -0.21936 H -0.89498 1.27629 1.30971 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5123 estimate D2E/DX2 ! ! R6 R(1,11) 2.5977 estimate D2E/DX2 ! ! R7 R(1,12) 2.7866 estimate D2E/DX2 ! ! R8 R(2,9) 2.5129 estimate D2E/DX2 ! ! R9 R(2,12) 2.8445 estimate D2E/DX2 ! ! R10 R(3,9) 2.5973 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3814 estimate D2E/DX2 ! ! R13 R(4,9) 2.7865 estimate D2E/DX2 ! ! R14 R(4,10) 2.8438 estimate D2E/DX2 ! ! R15 R(4,14) 2.7868 estimate D2E/DX2 ! ! R16 R(4,16) 2.8451 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,12) 2.7872 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5975 estimate D2E/DX2 ! ! R22 R(6,16) 2.5126 estimate D2E/DX2 ! ! R23 R(7,14) 2.5977 estimate D2E/DX2 ! ! R24 R(8,12) 2.8456 estimate D2E/DX2 ! ! R25 R(8,14) 2.5125 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0742 estimate D2E/DX2 ! ! R28 R(9,12) 1.3812 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3814 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0052 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7741 estimate D2E/DX2 ! ! A3 A(2,1,10) 118.9297 estimate D2E/DX2 ! ! A4 A(2,1,11) 80.7449 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.0279 estimate D2E/DX2 ! ! A6 A(3,1,10) 85.0157 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.556 estimate D2E/DX2 ! ! A8 A(3,1,12) 128.3795 estimate D2E/DX2 ! ! A9 A(4,1,11) 123.7038 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.52 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4667 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0142 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.4981 estimate D2E/DX2 ! ! A14 A(1,4,5) 118.089 estimate D2E/DX2 ! ! A15 A(1,4,6) 121.9824 estimate D2E/DX2 ! ! A16 A(1,4,14) 97.4826 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.3648 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1032 estimate D2E/DX2 ! ! A19 A(5,4,9) 108.728 estimate D2E/DX2 ! ! A20 A(5,4,10) 86.7952 estimate D2E/DX2 ! ! A21 A(5,4,14) 108.7659 estimate D2E/DX2 ! ! A22 A(5,4,16) 86.8394 estimate D2E/DX2 ! ! A23 A(6,4,9) 97.5016 estimate D2E/DX2 ! ! A24 A(6,4,10) 108.3645 estimate D2E/DX2 ! ! A25 A(9,4,14) 51.3797 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3903 estimate D2E/DX2 ! ! A27 A(10,4,14) 57.3939 estimate D2E/DX2 ! ! A28 A(10,4,16) 53.2745 estimate D2E/DX2 ! ! A29 A(4,6,7) 120.0167 estimate D2E/DX2 ! ! A30 A(4,6,8) 119.789 estimate D2E/DX2 ! ! A31 A(4,6,12) 82.4966 estimate D2E/DX2 ! ! A32 A(4,6,15) 123.7178 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9919 estimate D2E/DX2 ! ! A34 A(7,6,12) 128.403 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.6195 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.0077 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.6813 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.9009 estimate D2E/DX2 ! ! A39 A(12,6,15) 46.4938 estimate D2E/DX2 ! ! A40 A(12,6,16) 47.0126 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4704 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4698 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0144 estimate D2E/DX2 ! ! A44 A(2,9,10) 118.8877 estimate D2E/DX2 ! ! A45 A(2,9,11) 85.0508 estimate D2E/DX2 ! ! A46 A(3,9,4) 46.5016 estimate D2E/DX2 ! ! A47 A(3,9,10) 80.7038 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.5788 estimate D2E/DX2 ! ! A49 A(3,9,12) 123.7174 estimate D2E/DX2 ! ! A50 A(4,9,11) 128.4122 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.524 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.9962 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.7689 estimate D2E/DX2 ! ! A54 A(11,9,12) 120.0411 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.3761 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3875 estimate D2E/DX2 ! ! A57 A(1,12,13) 108.7492 estimate D2E/DX2 ! ! A58 A(1,12,14) 97.4852 estimate D2E/DX2 ! ! A59 A(2,12,6) 57.3858 estimate D2E/DX2 ! ! A60 A(2,12,8) 53.2706 estimate D2E/DX2 ! ! A61 A(2,12,13) 86.8204 estimate D2E/DX2 ! ! A62 A(2,12,14) 108.3413 estimate D2E/DX2 ! ! A63 A(6,12,9) 97.4778 estimate D2E/DX2 ! ! A64 A(6,12,13) 108.7784 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3588 estimate D2E/DX2 ! ! A66 A(8,12,13) 86.8569 estimate D2E/DX2 ! ! A67 A(9,12,13) 118.0981 estimate D2E/DX2 ! ! A68 A(9,12,14) 121.9798 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.0956 estimate D2E/DX2 ! ! A70 A(4,14,7) 46.4949 estimate D2E/DX2 ! ! A71 A(4,14,8) 47.019 estimate D2E/DX2 ! ! A72 A(4,14,12) 82.5122 estimate D2E/DX2 ! ! A73 A(4,14,15) 128.3918 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4642 estimate D2E/DX2 ! ! A75 A(7,14,12) 123.734 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.6061 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.6892 estimate D2E/DX2 ! ! A78 A(8,14,15) 84.9896 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.903 estimate D2E/DX2 ! ! A80 A(12,14,15) 120.0166 estimate D2E/DX2 ! ! A81 A(12,14,16) 119.7755 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0021 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.6698 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.0138 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 76.3614 estimate D2E/DX2 ! ! D4 D(2,1,4,16) 95.9385 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -14.3968 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -178.7132 estimate D2E/DX2 ! ! D7 D(3,1,4,14) -130.3656 estimate D2E/DX2 ! ! D8 D(3,1,4,16) -110.7885 estimate D2E/DX2 ! ! D9 D(11,1,4,5) 93.1886 estimate D2E/DX2 ! ! D10 D(11,1,4,6) -71.1278 estimate D2E/DX2 ! ! D11 D(11,1,4,14) -22.7802 estimate D2E/DX2 ! ! D12 D(11,1,4,16) -3.2031 estimate D2E/DX2 ! ! D13 D(12,1,4,5) 115.9477 estimate D2E/DX2 ! ! D14 D(12,1,4,6) -48.3687 estimate D2E/DX2 ! ! D15 D(12,1,4,14) -0.0211 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.556 estimate D2E/DX2 ! ! D17 D(3,1,12,6) 146.3886 estimate D2E/DX2 ! ! D18 D(3,1,12,8) 172.4377 estimate D2E/DX2 ! ! D19 D(3,1,12,13) -114.1766 estimate D2E/DX2 ! ! D20 D(3,1,12,14) 122.7162 estimate D2E/DX2 ! ! D21 D(4,1,12,6) 23.715 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 49.7641 estimate D2E/DX2 ! ! D23 D(4,1,12,13) 123.1498 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 0.0426 estimate D2E/DX2 ! ! D25 D(10,1,12,6) 119.224 estimate D2E/DX2 ! ! D26 D(10,1,12,8) 145.2731 estimate D2E/DX2 ! ! D27 D(10,1,12,13) -141.3412 estimate D2E/DX2 ! ! D28 D(10,1,12,14) 95.5516 estimate D2E/DX2 ! ! D29 D(11,1,12,6) 177.3752 estimate D2E/DX2 ! ! D30 D(11,1,12,8) -156.5757 estimate D2E/DX2 ! ! D31 D(11,1,12,13) -83.1899 estimate D2E/DX2 ! ! D32 D(11,1,12,14) 153.7028 estimate D2E/DX2 ! ! D33 D(1,2,9,12) 115.6703 estimate D2E/DX2 ! ! D34 D(1,4,6,7) 178.713 estimate D2E/DX2 ! ! D35 D(1,4,6,8) -28.0409 estimate D2E/DX2 ! ! D36 D(1,4,6,12) 48.3591 estimate D2E/DX2 ! ! D37 D(1,4,6,15) 71.0337 estimate D2E/DX2 ! ! D38 D(5,4,6,7) 14.3988 estimate D2E/DX2 ! ! D39 D(5,4,6,8) 167.6449 estimate D2E/DX2 ! ! D40 D(5,4,6,12) -115.9552 estimate D2E/DX2 ! ! D41 D(5,4,6,15) -93.2805 estimate D2E/DX2 ! ! D42 D(9,4,6,7) 130.3402 estimate D2E/DX2 ! ! D43 D(9,4,6,8) -76.4136 estimate D2E/DX2 ! ! D44 D(9,4,6,12) -0.0137 estimate D2E/DX2 ! ! D45 D(9,4,6,15) 22.6609 estimate D2E/DX2 ! ! D46 D(10,4,6,7) 110.7429 estimate D2E/DX2 ! ! D47 D(10,4,6,8) -96.0109 estimate D2E/DX2 ! ! D48 D(10,4,6,12) -19.611 estimate D2E/DX2 ! ! D49 D(10,4,6,15) 3.0636 estimate D2E/DX2 ! ! D50 D(5,4,9,2) -141.332 estimate D2E/DX2 ! ! D51 D(5,4,9,3) -83.1781 estimate D2E/DX2 ! ! D52 D(5,4,9,11) -114.1505 estimate D2E/DX2 ! ! D53 D(5,4,9,12) 123.1436 estimate D2E/DX2 ! ! D54 D(6,4,9,2) 95.5522 estimate D2E/DX2 ! ! D55 D(6,4,9,3) 153.7061 estimate D2E/DX2 ! ! D56 D(6,4,9,11) 122.7337 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 0.0277 estimate D2E/DX2 ! ! D58 D(14,4,9,2) 119.2327 estimate D2E/DX2 ! ! D59 D(14,4,9,3) 177.3865 estimate D2E/DX2 ! ! D60 D(14,4,9,11) 146.4141 estimate D2E/DX2 ! ! D61 D(14,4,9,12) 23.7082 estimate D2E/DX2 ! ! D62 D(16,4,9,2) 145.2872 estimate D2E/DX2 ! ! D63 D(16,4,9,3) -156.5589 estimate D2E/DX2 ! ! D64 D(16,4,9,11) 172.4687 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.7627 estimate D2E/DX2 ! ! D66 D(9,4,10,1) 54.2318 estimate D2E/DX2 ! ! D67 D(1,4,14,7) -153.7224 estimate D2E/DX2 ! ! D68 D(1,4,14,8) -95.5758 estimate D2E/DX2 ! ! D69 D(1,4,14,12) 0.0426 estimate D2E/DX2 ! ! D70 D(1,4,14,15) -122.6137 estimate D2E/DX2 ! ! D71 D(5,4,14,7) 83.1727 estimate D2E/DX2 ! ! D72 D(5,4,14,8) 141.3193 estimate D2E/DX2 ! ! D73 D(5,4,14,12) -123.0623 estimate D2E/DX2 ! ! D74 D(5,4,14,15) 114.2814 estimate D2E/DX2 ! ! D75 D(9,4,14,7) -177.4697 estimate D2E/DX2 ! ! D76 D(9,4,14,8) -119.323 estimate D2E/DX2 ! ! D77 D(9,4,14,12) -23.7047 estimate D2E/DX2 ! ! D78 D(9,4,14,15) -146.361 estimate D2E/DX2 ! ! D79 D(10,4,14,7) 156.4686 estimate D2E/DX2 ! ! D80 D(10,4,14,8) -145.3847 estimate D2E/DX2 ! ! D81 D(10,4,14,12) -49.7664 estimate D2E/DX2 ! ! D82 D(10,4,14,15) -172.4227 estimate D2E/DX2 ! ! D83 D(4,6,12,1) -23.7148 estimate D2E/DX2 ! ! D84 D(4,6,12,2) -49.775 estimate D2E/DX2 ! ! D85 D(4,6,12,9) 0.0277 estimate D2E/DX2 ! ! D86 D(4,6,12,13) -123.0898 estimate D2E/DX2 ! ! D87 D(7,6,12,1) -146.3617 estimate D2E/DX2 ! ! D88 D(7,6,12,2) -172.4219 estimate D2E/DX2 ! ! D89 D(7,6,12,9) -122.6192 estimate D2E/DX2 ! ! D90 D(7,6,12,13) 114.2633 estimate D2E/DX2 ! ! D91 D(15,6,12,1) -177.4774 estimate D2E/DX2 ! ! D92 D(15,6,12,2) 156.4625 estimate D2E/DX2 ! ! D93 D(15,6,12,9) -153.7348 estimate D2E/DX2 ! ! D94 D(15,6,12,13) 83.1477 estimate D2E/DX2 ! ! D95 D(16,6,12,1) -119.3178 estimate D2E/DX2 ! ! D96 D(16,6,12,2) -145.3779 estimate D2E/DX2 ! ! D97 D(16,6,12,9) -95.5752 estimate D2E/DX2 ! ! D98 D(16,6,12,13) 141.3073 estimate D2E/DX2 ! ! D99 D(14,6,16,4) 115.5881 estimate D2E/DX2 ! ! D100 D(6,8,12,14) 54.3028 estimate D2E/DX2 ! ! D101 D(3,9,12,6) -22.7627 estimate D2E/DX2 ! ! D102 D(3,9,12,8) -3.1911 estimate D2E/DX2 ! ! D103 D(3,9,12,13) 93.2218 estimate D2E/DX2 ! ! D104 D(3,9,12,14) -71.0891 estimate D2E/DX2 ! ! D105 D(4,9,12,6) -0.0137 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 19.5579 estimate D2E/DX2 ! ! D107 D(4,9,12,13) 115.9707 estimate D2E/DX2 ! ! D108 D(4,9,12,14) -48.3401 estimate D2E/DX2 ! ! D109 D(10,9,12,6) 76.3274 estimate D2E/DX2 ! ! D110 D(10,9,12,8) 95.899 estimate D2E/DX2 ! ! D111 D(10,9,12,13) -167.6881 estimate D2E/DX2 ! ! D112 D(10,9,12,14) 28.001 estimate D2E/DX2 ! ! D113 D(11,9,12,6) -130.4042 estimate D2E/DX2 ! ! D114 D(11,9,12,8) -110.8326 estimate D2E/DX2 ! ! D115 D(11,9,12,13) -14.4197 estimate D2E/DX2 ! ! D116 D(11,9,12,14) -178.7306 estimate D2E/DX2 ! ! D117 D(1,12,14,4) -0.0211 estimate D2E/DX2 ! ! D118 D(1,12,14,7) 22.6564 estimate D2E/DX2 ! ! D119 D(1,12,14,15) 130.3295 estimate D2E/DX2 ! ! D120 D(1,12,14,16) -76.4298 estimate D2E/DX2 ! ! D121 D(2,12,14,4) -19.6161 estimate D2E/DX2 ! ! D122 D(2,12,14,7) 3.0614 estimate D2E/DX2 ! ! D123 D(2,12,14,15) 110.7345 estimate D2E/DX2 ! ! D124 D(2,12,14,16) -96.0248 estimate D2E/DX2 ! ! D125 D(9,12,14,4) 48.337 estimate D2E/DX2 ! ! D126 D(9,12,14,7) 71.0145 estimate D2E/DX2 ! ! D127 D(9,12,14,15) 178.6876 estimate D2E/DX2 ! ! D128 D(9,12,14,16) -28.0717 estimate D2E/DX2 ! ! D129 D(13,12,14,4) -115.9742 estimate D2E/DX2 ! ! D130 D(13,12,14,7) -93.2968 estimate D2E/DX2 ! ! D131 D(13,12,14,15) 14.3764 estimate D2E/DX2 ! ! D132 D(13,12,14,16) 167.617 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.069678 -1.208440 -0.254081 2 1 0 0.894478 -1.275216 -1.310471 3 1 0 1.356852 -2.129854 0.217731 4 6 0 1.440358 -0.000854 0.304752 5 1 0 1.803554 -0.001554 1.317604 6 6 0 1.071111 1.207632 -0.253287 7 1 0 1.359483 2.128245 0.219298 8 1 0 0.896363 1.275711 -1.309622 9 6 0 -1.070887 -1.207450 0.253948 10 1 0 -0.895101 -1.274276 1.310231 11 1 0 -1.359338 -2.128642 -0.217389 12 6 0 -1.440543 0.000450 -0.304671 13 1 0 -1.804132 0.000319 -1.317380 14 6 0 -1.069746 1.208570 0.253282 15 1 0 -1.357013 2.129529 -0.219364 16 1 0 -0.894976 1.276286 1.309706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072900 0.000000 3 H 1.074281 1.810966 0.000000 4 C 1.381290 2.128598 2.132414 0.000000 5 H 2.113135 3.058662 2.436991 1.076002 0.000000 6 C 2.416073 2.704325 3.382650 1.381372 2.113363 7 H 3.382535 3.760315 4.258100 2.132347 2.437112 8 H 2.704665 2.550928 3.760682 2.128791 3.058875 9 C 2.200026 2.512899 2.597318 2.786540 3.293625 10 H 2.512323 3.173433 2.645159 2.843759 2.983726 11 H 2.597737 2.646290 2.750822 3.555054 4.109087 12 C 2.786608 2.844518 3.554788 2.944654 3.627113 13 H 3.294008 2.984884 4.109261 3.627399 4.467499 14 C 3.267490 3.531670 4.127313 2.786750 3.294395 15 H 4.126993 4.225165 5.069365 3.555069 4.110106 16 H 3.532585 4.071564 4.226692 2.845136 2.985800 6 7 8 9 10 6 C 0.000000 7 H 1.074254 0.000000 8 H 1.072854 1.810771 0.000000 9 C 3.267731 4.127319 3.532833 0.000000 10 H 3.531352 4.224977 4.071291 1.072894 0.000000 11 H 4.127844 5.069888 4.227384 1.074224 1.810823 12 C 2.787174 3.555587 2.845583 1.381203 2.128461 13 H 3.294984 4.110706 2.986529 2.113155 3.058639 14 C 2.199974 2.597713 2.512521 2.416020 2.704102 15 H 2.597467 2.751686 2.644876 3.382502 3.760174 16 H 2.512600 2.645261 3.173291 2.704535 2.550562 11 12 13 14 15 11 H 0.000000 12 C 2.132427 0.000000 13 H 2.437272 1.076000 0.000000 14 C 3.382658 1.381432 2.113332 0.000000 15 H 4.258172 2.132424 2.437025 1.074282 0.000000 16 H 3.760476 2.128759 3.058797 1.072922 1.810954 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 1.069678 -1.208440 -0.254081 2 1 0 0.894478 -1.275216 -1.310471 3 1 0 1.356852 -2.129854 0.217731 4 6 0 1.440358 -0.000854 0.304752 5 1 0 1.803554 -0.001554 1.317604 6 6 0 1.071111 1.207632 -0.253287 7 1 0 1.359483 2.128245 0.219298 8 1 0 0.896363 1.275711 -1.309622 9 6 0 -1.070887 -1.207450 0.253948 10 1 0 -0.895101 -1.274276 1.310231 11 1 0 -1.359338 -2.128642 -0.217389 12 6 0 -1.440543 0.000450 -0.304671 13 1 0 -1.804132 0.000319 -1.317380 14 6 0 -1.069746 1.208570 0.253282 15 1 0 -1.357013 2.129529 -0.219364 16 1 0 -0.894976 1.276286 1.309706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616103 3.6637348 2.3299270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7174202690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615185217 A.U. after 11 cycles Convg = 0.3624D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08955 -1.03945 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65311 -0.63690 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51244 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47968 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28177 0.28800 0.31313 Alpha virt. eigenvalues -- 0.31973 0.32725 0.32986 0.37697 0.38179 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41750 0.53949 0.53998 Alpha virt. eigenvalues -- 0.58233 0.58633 0.87529 0.88082 0.88583 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07218 1.08353 1.11644 1.13243 1.18319 Alpha virt. eigenvalues -- 1.24299 1.30017 1.30331 1.31629 1.33878 Alpha virt. eigenvalues -- 1.34742 1.38111 1.40393 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46198 1.51026 1.60787 1.64800 1.65621 Alpha virt. eigenvalues -- 1.75807 1.86360 1.97250 2.23361 2.26216 Alpha virt. eigenvalues -- 2.66212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304224 0.397100 0.389704 0.441332 -0.040930 -0.105981 2 H 0.397100 0.469670 -0.023614 -0.051649 0.002196 0.000588 3 H 0.389704 -0.023614 0.470965 -0.046124 -0.002140 0.003064 4 C 0.441332 -0.051649 -0.046124 5.272723 0.405903 0.441252 5 H -0.040930 0.002196 -0.002140 0.405903 0.464230 -0.040893 6 C -0.105981 0.000588 0.003064 0.441252 -0.040893 5.303993 7 H 0.003066 -0.000016 -0.000058 -0.046136 -0.002142 0.389700 8 H 0.000587 0.001809 -0.000016 -0.051612 0.002193 0.397090 9 C 0.096319 -0.011841 -0.006582 -0.036299 0.000131 -0.016845 10 H -0.011870 0.000524 -0.000246 -0.003752 0.000267 0.000323 11 H -0.006571 -0.000245 -0.000047 0.000512 -0.000007 0.000123 12 C -0.036297 -0.003743 0.000513 -0.038460 0.000026 -0.036240 13 H 0.000129 0.000266 -0.000007 0.000025 0.000003 0.000136 14 C -0.016866 0.000323 0.000124 -0.036291 0.000134 0.096502 15 H 0.000124 -0.000005 0.000000 0.000513 -0.000007 -0.006580 16 H 0.000321 0.000002 -0.000005 -0.003742 0.000265 -0.011856 7 8 9 10 11 12 1 C 0.003066 0.000587 0.096319 -0.011870 -0.006571 -0.036297 2 H -0.000016 0.001809 -0.011841 0.000524 -0.000245 -0.003743 3 H -0.000058 -0.000016 -0.006582 -0.000246 -0.000047 0.000513 4 C -0.046136 -0.051612 -0.036299 -0.003752 0.000512 -0.038460 5 H -0.002142 0.002193 0.000131 0.000267 -0.000007 0.000026 6 C 0.389700 0.397090 -0.016845 0.000323 0.000123 -0.036240 7 H 0.471028 -0.023634 0.000124 -0.000005 0.000000 0.000512 8 H -0.023634 0.469653 0.000322 0.000002 -0.000005 -0.003733 9 C 0.000124 0.000322 5.304150 0.397109 0.389714 0.441318 10 H -0.000005 0.000002 0.397109 0.469719 -0.023623 -0.051671 11 H 0.000000 -0.000005 0.389714 -0.023623 0.470922 -0.046103 12 C 0.000512 -0.003733 0.441318 -0.051671 -0.046103 5.272713 13 H -0.000007 0.000264 -0.040923 0.002197 -0.002140 0.405897 14 C -0.006575 -0.011854 -0.105989 0.000589 0.003063 0.441261 15 H -0.000047 -0.000246 0.003067 -0.000016 -0.000058 -0.046133 16 H -0.000246 0.000523 0.000588 0.001811 -0.000016 -0.051637 13 14 15 16 1 C 0.000129 -0.016866 0.000124 0.000321 2 H 0.000266 0.000323 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000025 -0.036291 0.000513 -0.003742 5 H 0.000003 0.000134 -0.000007 0.000265 6 C 0.000136 0.096502 -0.006580 -0.011856 7 H -0.000007 -0.006575 -0.000047 -0.000246 8 H 0.000264 -0.011854 -0.000246 0.000523 9 C -0.040923 -0.105989 0.003067 0.000588 10 H 0.002197 0.000589 -0.000016 0.001811 11 H -0.002140 0.003063 -0.000058 -0.000016 12 C 0.405897 0.441261 -0.046133 -0.051637 13 H 0.464241 -0.040898 -0.002142 0.002194 14 C -0.040898 5.304067 0.389700 0.397092 15 H -0.002142 0.389700 0.471018 -0.023622 16 H 0.002194 0.397092 -0.023622 0.469700 Mulliken atomic charges: 1 1 C -0.414392 2 H 0.218637 3 H 0.214470 4 C -0.248195 5 H 0.210773 6 C -0.414377 7 H 0.214438 8 H 0.218658 9 C -0.414360 10 H 0.218643 11 H 0.214481 12 C -0.248224 13 H 0.210766 14 C -0.414382 15 H 0.214436 16 H 0.218628 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018715 4 C -0.037422 6 C 0.018719 9 C 0.018764 12 C -0.037458 14 C 0.018683 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9752 YY= -35.6219 ZZ= -36.6088 XY= 0.0056 XZ= 1.9067 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2399 YY= 3.1134 ZZ= 2.1265 XY= 0.0056 XZ= 1.9067 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= -0.0080 ZZZ= -0.0002 XYY= -0.0001 XXY= -0.0015 XXZ= -0.0031 XZZ= 0.0023 YZZ= 0.0034 YYZ= -0.0008 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9275 YYYY= -307.7980 ZZZZ= -87.0797 XXXY= 0.0435 XXXZ= 13.5767 YYYX= 0.0198 YYYZ= -0.0131 ZZZX= 2.5949 ZZZY= -0.0020 XXYY= -116.4222 XXZZ= -78.7520 YYZZ= -68.7558 XXYZ= -0.0027 YYXZ= 4.1310 ZZXY= -0.0014 N-N= 2.277174202690D+02 E-N=-9.937075236584D+02 KE= 2.311157504793D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010931760 0.000008939 0.002628282 2 1 -0.000017413 -0.000001199 -0.000000085 3 1 -0.000000467 0.000009697 -0.000022893 4 6 -0.000031086 -0.000025092 -0.000029975 5 1 -0.000003301 0.000023077 -0.000007891 6 6 -0.010999982 -0.000012085 0.002677776 7 1 -0.000013369 0.000015113 -0.000002191 8 1 -0.000006739 -0.000037673 -0.000039583 9 6 0.010963829 -0.000023421 -0.002544534 10 1 -0.000004872 -0.000001558 0.000012247 11 1 0.000005856 -0.000017303 -0.000022666 12 6 0.000050346 0.000109845 -0.000029918 13 1 0.000005348 0.000002753 0.000003431 14 6 0.010974551 -0.000037371 -0.002638741 15 1 -0.000001981 -0.000003229 0.000032086 16 1 0.000011039 -0.000010494 -0.000015343 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999982 RMS 0.003255422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325743 RMS 0.000461620 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069405 -1.208485 -0.254054 2 1 0 0.894351 -1.275284 -1.310547 3 1 0 1.356732 -2.129990 0.217800 4 6 0 1.440293 -0.000816 0.304780 5 1 0 1.803494 -0.001522 1.317630 6 6 0 1.071110 1.207694 -0.253290 7 1 0 1.359501 2.128304 0.219286 8 1 0 0.896372 1.275768 -1.309641 9 6 0 -1.070614 -1.207488 0.253924 10 1 0 -0.894968 -1.274360 1.310307 11 1 0 -1.359219 -2.128772 -0.217456 12 6 0 -1.440479 0.000489 -0.304700 13 1 0 -1.804073 0.000352 -1.317407 14 6 0 -1.069745 1.208634 0.253284 15 1 0 -1.357032 2.129589 -0.219354 16 1 0 -0.894986 1.276343 1.309722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072979 0.000000 3 H 1.074417 1.811122 0.000000 4 C 1.381419 2.128756 2.132587 0.000000 5 H 2.113253 3.058811 2.437129 1.076002 0.000000 6 C 2.416180 2.704481 3.382845 1.381389 2.113382 7 H 3.382657 3.760474 4.258295 2.132367 2.437140 8 H 2.704759 2.551053 3.760877 2.128819 3.058904 9 C 2.199483 2.512619 2.596984 2.786269 3.293376 10 H 2.512037 3.173412 2.644962 2.843667 2.983600 11 H 2.597400 2.646104 2.750607 3.555024 4.109068 12 C 2.786342 2.844426 3.554762 2.944540 3.627027 13 H 3.293765 2.984760 4.109246 3.627313 4.467434 14 C 3.267387 3.531726 4.127403 2.786702 3.294361 15 H 4.126929 4.225233 5.069480 3.555048 4.110095 16 H 3.532506 4.071651 4.226775 2.845096 2.985766 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.072867 1.810780 0.000000 9 C 3.267622 4.127247 3.532751 0.000000 10 H 3.531415 4.225054 4.071385 1.072972 0.000000 11 H 4.127928 5.069998 4.227464 1.074364 1.810970 12 C 2.787125 3.555565 2.845543 1.381329 2.128631 13 H 3.294950 4.110694 2.986495 2.113272 3.058798 14 C 2.199972 2.597727 2.512540 2.416122 2.704275 15 H 2.597482 2.751719 2.644913 3.382619 3.760351 16 H 2.512619 2.645298 3.173331 2.704620 2.550702 11 12 13 14 15 11 H 0.000000 12 C 2.132597 0.000000 13 H 2.437407 1.076000 0.000000 14 C 3.382849 1.381449 2.113351 0.000000 15 H 4.258362 2.132443 2.437051 1.074281 0.000000 16 H 3.760664 2.128784 3.058823 1.072934 1.810964 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 1.069416 -1.208490 -0.254054 2 1 0 0.894362 -1.275290 -1.310547 3 1 0 1.356750 -2.129991 0.217800 4 6 0 1.440293 -0.000817 0.304780 5 1 0 1.803495 -0.001520 1.317630 6 6 0 1.071100 1.207690 -0.253290 7 1 0 1.359484 2.128302 0.219286 8 1 0 0.896362 1.275762 -1.309641 9 6 0 -1.070604 -1.207510 0.253924 10 1 0 -0.894957 -1.274380 1.310307 11 1 0 -1.359201 -2.128796 -0.217456 12 6 0 -1.440479 0.000464 -0.304700 13 1 0 -1.804073 0.000324 -1.317407 14 6 0 -1.069755 1.208612 0.253283 15 1 0 -1.357049 2.129565 -0.219354 16 1 0 -0.894997 1.276322 1.309722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612277 3.6642438 2.3300520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7165905078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615196784 A.U. after 8 cycles Convg = 0.4288D-08 -V/T = 2.0022 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 -0.010951311 -0.000031617 0.002649616 2 1 0.000001848 0.000003393 0.000055691 3 1 -0.000025094 0.000095042 -0.000069352 4 6 -0.000050080 0.000005527 -0.000082632 5 1 -0.000005036 0.000019729 -0.000009624 6 6 -0.010918885 -0.000087042 0.002685553 7 1 -0.000016664 0.000015120 0.000001956 8 1 -0.000015002 -0.000038914 -0.000026777 9 6 0.010983002 -0.000072732 -0.002568128 10 1 -0.000024631 0.000006010 -0.000042718 11 1 0.000031102 0.000069743 0.000023929 12 6 0.000069442 0.000143205 0.000023639 13 1 0.000007078 -0.000001128 0.000005365 14 6 0.010893453 -0.000112158 -0.002646779 15 1 0.000001337 -0.000002874 0.000027982 16 1 0.000019441 -0.000011304 -0.000027722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010983002 RMS 0.003247993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002307582 RMS 0.000458433 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069677 -1.208504 -0.254082 2 1 0 0.894489 -1.275273 -1.310487 3 1 0 1.356871 -2.129915 0.217721 4 6 0 1.440294 -0.000893 0.304780 5 1 0 1.803496 -0.001587 1.317630 6 6 0 1.070838 1.207670 -0.253263 7 1 0 1.359365 2.128375 0.219365 8 1 0 0.896229 1.275795 -1.309698 9 6 0 -1.070885 -1.207512 0.253951 10 1 0 -0.895111 -1.274333 1.310250 11 1 0 -1.359356 -2.128701 -0.217377 12 6 0 -1.440478 0.000413 -0.304700 13 1 0 -1.804072 0.000287 -1.317407 14 6 0 -1.069473 1.208615 0.253255 15 1 0 -1.356893 2.129665 -0.219433 16 1 0 -0.894849 1.276354 1.309782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072912 0.000000 3 H 1.074279 1.810975 0.000000 4 C 1.381307 2.128623 2.132433 0.000000 5 H 2.113154 3.058688 2.437017 1.076002 0.000000 6 C 2.416175 2.704409 3.382767 1.381497 2.113480 7 H 3.382726 3.760502 4.258291 2.132517 2.437248 8 H 2.704838 2.551068 3.760858 2.128962 3.059034 9 C 2.200024 2.512918 2.597333 2.786491 3.293590 10 H 2.512342 3.173473 2.645195 2.843718 2.983692 11 H 2.597751 2.646327 2.750854 3.555032 4.109074 12 C 2.786560 2.844477 3.554768 2.944539 3.627027 13 H 3.293974 2.984850 4.109249 3.627313 4.467434 14 C 3.267387 3.531591 4.127249 2.786484 3.294152 15 H 4.127083 4.225248 5.069480 3.555043 4.110092 16 H 3.532641 4.071651 4.226761 2.845045 2.985676 6 7 8 9 10 6 C 0.000000 7 H 1.074394 0.000000 8 H 1.072933 1.810918 0.000000 9 C 3.267622 4.127403 3.532896 0.000000 10 H 3.531270 4.225058 4.071386 1.072907 0.000000 11 H 4.127772 5.069998 4.227460 1.074223 1.810832 12 C 2.786902 3.555557 2.845491 1.381221 2.128489 13 H 3.294736 4.110688 2.986403 2.113174 3.058667 14 C 2.199430 2.597375 2.512234 2.416128 2.704196 15 H 2.597132 2.751472 2.644680 3.382697 3.760369 16 H 2.512320 2.645076 3.173269 2.704692 2.550688 11 12 13 14 15 11 H 0.000000 12 C 2.132447 0.000000 13 H 2.437299 1.076000 0.000000 14 C 3.382781 1.381561 2.113450 0.000000 15 H 4.258367 2.132597 2.437163 1.074419 0.000000 16 H 3.760636 2.128917 3.058946 1.073001 1.811110 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 1.069687 -1.208482 -0.254082 2 1 0 0.894499 -1.275252 -1.310487 3 1 0 1.356888 -2.129890 0.217721 4 6 0 1.440294 -0.000868 0.304781 5 1 0 1.803496 -0.001559 1.317630 6 6 0 1.070828 1.207692 -0.253263 7 1 0 1.359347 2.128399 0.219365 8 1 0 0.896219 1.275815 -1.309698 9 6 0 -1.070876 -1.207508 0.253951 10 1 0 -0.895101 -1.274328 1.310250 11 1 0 -1.359339 -2.128699 -0.217377 12 6 0 -1.440478 0.000414 -0.304700 13 1 0 -1.804072 0.000285 -1.317406 14 6 0 -1.069483 1.208619 0.253255 15 1 0 -1.356910 2.129666 -0.219433 16 1 0 -0.894860 1.276360 1.309782 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612273 3.6642438 2.3300520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7165873498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615196817 A.U. after 7 cycles Convg = 0.8819D-08 -V/T = 2.0022 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 -0.010850589 0.000083750 0.002636362 2 1 -0.000025809 -0.000000409 0.000012277 3 1 -0.000003801 0.000009344 -0.000018790 4 6 -0.000050138 -0.000058528 -0.000083505 5 1 -0.000005014 0.000026961 -0.000009835 6 6 -0.011019304 0.000037346 0.002701244 7 1 -0.000038613 -0.000071918 -0.000048895 8 1 0.000013021 -0.000045323 0.000015507 9 6 0.010882650 0.000051552 -0.002552330 10 1 0.000003381 -0.000000340 -0.000000550 11 1 0.000009163 -0.000017304 -0.000026814 12 6 0.000069411 0.000079296 0.000022795 13 1 0.000007064 0.000006120 0.000005163 14 6 0.010994143 0.000003205 -0.002660195 15 1 0.000022678 -0.000088605 0.000078647 16 1 -0.000008242 -0.000015147 -0.000071083 ------------------------------------------------------------------- Cartesian Forces: Max 0.011019304 RMS 0.003247987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314261 RMS 0.000458429 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02328 0.00453 0.01791 0.01863 0.02070 Eigenvalues --- 0.02534 0.03354 0.03814 0.03854 0.03917 Eigenvalues --- 0.04144 0.04220 0.04425 0.04911 0.04930 Eigenvalues --- 0.05010 0.05097 0.05631 0.05877 0.06213 Eigenvalues --- 0.06551 0.06581 0.06711 0.09454 0.10019 Eigenvalues --- 0.10141 0.10420 0.12326 0.25410 0.25481 Eigenvalues --- 0.25760 0.26711 0.27795 0.28260 0.28827 Eigenvalues --- 0.28830 0.32188 0.32757 0.33113 0.33524 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 -0.31195 0.31155 -0.23759 0.23725 -0.23706 R10 R25 R5 R22 R8 1 0.23669 -0.16390 0.16356 -0.16082 0.16062 RFO step: Lambda0=7.624356131D-09 Lambda=-4.99275218D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853367 RMS(Int)= 0.00010896 Iteration 2 RMS(Cart)= 0.00007556 RMS(Int)= 0.00007470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00039 0.00000 0.00084 0.00086 2.02835 R2 2.03010 0.00057 0.00000 0.00063 0.00058 2.03068 R3 2.61026 0.00061 0.00000 0.00299 0.00286 2.61312 R4 4.15745 -0.00232 0.00000 -0.10205 -0.10205 4.05540 R5 4.74760 -0.00113 0.00000 -0.05972 -0.05974 4.68786 R6 4.90901 -0.00137 0.00000 -0.07403 -0.07400 4.83501 R7 5.26593 -0.00133 0.00000 -0.07031 -0.07026 5.19567 R8 4.74869 -0.00111 0.00000 -0.05886 -0.05885 4.68984 R9 5.37536 -0.00056 0.00000 -0.03463 -0.03463 5.34073 R10 4.90822 -0.00136 0.00000 -0.07372 -0.07369 4.83453 R11 2.03335 -0.00001 0.00000 -0.00125 -0.00125 2.03210 R12 2.61041 0.00059 0.00000 0.00276 0.00264 2.61305 R13 5.26580 -0.00137 0.00000 -0.07086 -0.07082 5.19498 R14 5.37392 -0.00056 0.00000 -0.03523 -0.03523 5.33870 R15 5.26619 -0.00134 0.00000 -0.07016 -0.07011 5.19608 R16 5.37653 -0.00057 0.00000 -0.03453 -0.03453 5.34200 R17 2.03005 0.00060 0.00000 0.00069 0.00065 2.03069 R18 2.02740 0.00041 0.00000 0.00091 0.00092 2.02832 R19 5.26699 -0.00139 0.00000 -0.07079 -0.07074 5.19625 R20 4.15735 -0.00233 0.00000 -0.10176 -0.10176 4.05559 R21 4.90850 -0.00136 0.00000 -0.07346 -0.07343 4.83507 R22 4.74813 -0.00112 0.00000 -0.05862 -0.05862 4.68951 R23 4.90897 -0.00138 0.00000 -0.07379 -0.07376 4.83520 R24 5.37737 -0.00059 0.00000 -0.03535 -0.03535 5.34202 R25 4.74798 -0.00113 0.00000 -0.05954 -0.05956 4.68842 R26 2.02748 0.00039 0.00000 0.00088 0.00089 2.02836 R27 2.02999 0.00061 0.00000 0.00070 0.00066 2.03065 R28 2.61010 0.00064 0.00000 0.00283 0.00271 2.61280 R29 2.03335 -0.00001 0.00000 -0.00124 -0.00124 2.03210 R30 2.61053 0.00059 0.00000 0.00297 0.00284 2.61337 R31 2.03010 0.00056 0.00000 0.00063 0.00058 2.03068 R32 2.02753 0.00038 0.00000 0.00082 0.00084 2.02837 A1 2.00722 -0.00011 0.00000 -0.00644 -0.00680 2.00042 A2 2.09045 -0.00008 0.00000 -0.00242 -0.00271 2.08774 A3 2.07572 0.00063 0.00000 0.02364 0.02366 2.09937 A4 1.40927 0.00027 0.00000 0.01209 0.01206 1.42133 A5 2.09488 -0.00018 0.00000 -0.00796 -0.00810 2.08678 A6 1.48380 0.00009 0.00000 0.00486 0.00484 1.48864 A7 1.51069 0.00015 0.00000 0.00920 0.00919 1.51987 A8 2.24064 0.00052 0.00000 0.01846 0.01854 2.25918 A9 2.15904 0.00037 0.00000 0.01406 0.01412 2.17316 A10 1.44025 -0.00001 0.00000 0.00304 0.00301 1.44326 A11 0.72373 0.00035 0.00000 0.00918 0.00921 0.73294 A12 0.82055 0.00041 0.00000 0.01195 0.01203 0.83258 A13 0.81154 0.00041 0.00000 0.01084 0.01092 0.82247 A14 2.06104 0.00002 0.00000 0.00008 0.00006 2.06110 A15 2.12899 -0.00014 0.00000 -0.00484 -0.00499 2.12400 A16 1.70139 0.00001 0.00000 -0.00305 -0.00302 1.69837 A17 1.89132 0.00001 0.00000 -0.00355 -0.00359 1.88773 A18 2.06129 0.00003 0.00000 -0.00006 -0.00008 2.06121 A19 1.89766 0.00005 0.00000 0.00126 0.00126 1.89892 A20 1.51486 -0.00008 0.00000 -0.00238 -0.00235 1.51251 A21 1.89832 0.00006 0.00000 0.00113 0.00112 1.89945 A22 1.51563 -0.00008 0.00000 -0.00243 -0.00240 1.51323 A23 1.70172 -0.00001 0.00000 -0.00323 -0.00320 1.69852 A24 1.89132 0.00003 0.00000 -0.00333 -0.00337 1.88795 A25 0.89675 0.00044 0.00000 0.01266 0.01275 0.90949 A26 1.00165 0.00041 0.00000 0.01192 0.01195 1.01360 A27 1.00171 0.00044 0.00000 0.01230 0.01233 1.01405 A28 0.92982 0.00034 0.00000 0.00961 0.00960 0.93941 A29 2.09469 -0.00019 0.00000 -0.00802 -0.00815 2.08653 A30 2.09071 -0.00003 0.00000 -0.00148 -0.00174 2.08897 A31 1.43984 0.00001 0.00000 0.00324 0.00322 1.44305 A32 2.15928 0.00038 0.00000 0.01427 0.01434 2.17362 A33 2.00699 -0.00015 0.00000 -0.00714 -0.00750 1.99949 A34 2.24105 0.00051 0.00000 0.01836 0.01843 2.25949 A35 1.51179 0.00014 0.00000 0.00902 0.00899 1.52079 A36 1.48366 0.00010 0.00000 0.00509 0.00509 1.48875 A37 1.40815 0.00025 0.00000 0.01134 0.01129 1.41944 A38 2.07521 0.00061 0.00000 0.02294 0.02294 2.09815 A39 0.81147 0.00040 0.00000 0.01089 0.01098 0.82245 A40 0.82053 0.00039 0.00000 0.01169 0.01175 0.83228 A41 0.72379 0.00035 0.00000 0.00922 0.00924 0.73304 A42 0.72378 0.00035 0.00000 0.00925 0.00928 0.73306 A43 0.82056 0.00039 0.00000 0.01172 0.01178 0.83234 A44 2.07498 0.00062 0.00000 0.02301 0.02301 2.09799 A45 1.48442 0.00010 0.00000 0.00505 0.00505 1.48946 A46 0.81161 0.00041 0.00000 0.01092 0.01101 0.82262 A47 1.40855 0.00024 0.00000 0.01133 0.01128 1.41983 A48 1.51109 0.00014 0.00000 0.00904 0.00902 1.52011 A49 2.15928 0.00037 0.00000 0.01433 0.01440 2.17367 A50 2.24122 0.00051 0.00000 0.01838 0.01846 2.25968 A51 1.44031 0.00000 0.00000 0.00326 0.00323 1.44355 A52 2.00706 -0.00015 0.00000 -0.00717 -0.00754 1.99952 A53 2.09036 -0.00002 0.00000 -0.00138 -0.00164 2.08872 A54 2.09511 -0.00020 0.00000 -0.00810 -0.00824 2.08687 A55 0.89668 0.00043 0.00000 0.01266 0.01275 0.90943 A56 1.00160 0.00043 0.00000 0.01228 0.01231 1.01391 A57 1.89803 0.00006 0.00000 0.00115 0.00115 1.89918 A58 1.70144 0.00001 0.00000 -0.00298 -0.00295 1.69848 A59 1.00157 0.00042 0.00000 0.01193 0.01196 1.01353 A60 0.92975 0.00034 0.00000 0.00959 0.00958 0.93933 A61 1.51530 -0.00008 0.00000 -0.00242 -0.00239 1.51291 A62 1.89091 0.00002 0.00000 -0.00345 -0.00350 1.88742 A63 1.70131 -0.00001 0.00000 -0.00328 -0.00325 1.69806 A64 1.89854 0.00006 0.00000 0.00123 0.00122 1.89977 A65 1.89122 0.00002 0.00000 -0.00340 -0.00344 1.88778 A66 1.51594 -0.00008 0.00000 -0.00241 -0.00239 1.51355 A67 2.06120 0.00003 0.00000 -0.00001 -0.00003 2.06117 A68 2.12895 -0.00014 0.00000 -0.00486 -0.00501 2.12394 A69 2.06116 0.00002 0.00000 0.00006 0.00003 2.06119 A70 0.81149 0.00040 0.00000 0.01081 0.01089 0.82238 A71 0.82064 0.00040 0.00000 0.01190 0.01197 0.83260 A72 1.44011 0.00000 0.00000 0.00299 0.00296 1.44307 A73 2.24086 0.00052 0.00000 0.01843 0.01850 2.25936 A74 0.72369 0.00035 0.00000 0.00916 0.00919 0.73287 A75 2.15957 0.00037 0.00000 0.01396 0.01402 2.17359 A76 1.51156 0.00016 0.00000 0.00918 0.00917 1.52073 A77 1.40829 0.00027 0.00000 0.01212 0.01210 1.42039 A78 1.48335 0.00010 0.00000 0.00490 0.00489 1.48824 A79 2.07525 0.00064 0.00000 0.02361 0.02363 2.09888 A80 2.09468 -0.00019 0.00000 -0.00795 -0.00808 2.08660 A81 2.09048 -0.00009 0.00000 -0.00242 -0.00271 2.08777 A82 2.00717 -0.00010 0.00000 -0.00643 -0.00678 2.00038 D1 -2.92639 0.00045 0.00000 0.02025 0.02022 -2.90617 D2 0.48893 0.00082 0.00000 0.04050 0.04045 0.52939 D3 1.33276 0.00036 0.00000 0.02086 0.02082 1.35358 D4 1.67444 0.00052 0.00000 0.02517 0.02514 1.69958 D5 -0.25127 -0.00048 0.00000 -0.02213 -0.02209 -0.27336 D6 -3.11913 -0.00011 0.00000 -0.00188 -0.00185 -3.12098 D7 -2.27531 -0.00056 0.00000 -0.02152 -0.02148 -2.29679 D8 -1.93362 -0.00040 0.00000 -0.01722 -0.01717 -1.95079 D9 1.62645 -0.00011 0.00000 -0.00428 -0.00431 1.62214 D10 -1.24141 0.00026 0.00000 0.01597 0.01593 -1.22548 D11 -0.39759 -0.00020 0.00000 -0.00367 -0.00370 -0.40129 D12 -0.05590 -0.00004 0.00000 0.00063 0.00061 -0.05529 D13 2.02367 0.00008 0.00000 -0.00059 -0.00058 2.02309 D14 -0.84419 0.00045 0.00000 0.01967 0.01966 -0.82453 D15 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00034 D16 0.34132 0.00016 0.00000 0.00433 0.00434 0.34566 D17 2.55496 -0.00014 0.00000 -0.00586 -0.00593 2.54903 D18 3.00960 -0.00010 0.00000 -0.00512 -0.00519 3.00441 D19 -1.99276 -0.00002 0.00000 -0.00246 -0.00249 -1.99525 D20 2.14180 -0.00007 0.00000 -0.00150 -0.00152 2.14028 D21 0.41390 -0.00008 0.00000 -0.00442 -0.00447 0.40943 D22 0.86855 -0.00003 0.00000 -0.00368 -0.00374 0.86481 D23 2.14937 0.00005 0.00000 -0.00102 -0.00104 2.14833 D24 0.00074 0.00000 0.00000 -0.00006 -0.00006 0.00068 D25 2.08085 -0.00007 0.00000 -0.00061 -0.00063 2.08022 D26 2.53549 -0.00003 0.00000 0.00013 0.00011 2.53560 D27 -2.46687 0.00005 0.00000 0.00279 0.00281 -2.46406 D28 1.66769 0.00000 0.00000 0.00376 0.00378 1.67147 D29 3.09578 0.00001 0.00000 0.00095 0.00093 3.09671 D30 -2.73276 0.00005 0.00000 0.00169 0.00166 -2.73110 D31 -1.45194 0.00013 0.00000 0.00435 0.00436 -1.44758 D32 2.68262 0.00008 0.00000 0.00531 0.00534 2.68796 D33 2.01883 0.00006 0.00000 -0.00013 -0.00006 2.01876 D34 3.11913 0.00011 0.00000 0.00194 0.00191 3.12104 D35 -0.48941 -0.00082 0.00000 -0.04013 -0.04009 -0.52950 D36 0.84402 -0.00044 0.00000 -0.01959 -0.01958 0.82444 D37 1.23977 -0.00024 0.00000 -0.01577 -0.01573 1.22404 D38 0.25131 0.00048 0.00000 0.02217 0.02213 0.27343 D39 2.92596 -0.00045 0.00000 -0.01990 -0.01988 2.90608 D40 -2.02380 -0.00007 0.00000 0.00064 0.00063 -2.02317 D41 -1.62805 0.00013 0.00000 0.00446 0.00449 -1.62356 D42 2.27487 0.00055 0.00000 0.02154 0.02150 2.29637 D43 -1.33367 -0.00038 0.00000 -0.02053 -0.02050 -1.35417 D44 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D45 0.39551 0.00020 0.00000 0.00383 0.00386 0.39937 D46 1.93283 0.00041 0.00000 0.01739 0.01734 1.95017 D47 -1.67571 -0.00053 0.00000 -0.02468 -0.02466 -1.70037 D48 -0.34228 -0.00015 0.00000 -0.00415 -0.00415 -0.34643 D49 0.05347 0.00005 0.00000 -0.00033 -0.00030 0.05317 D50 -2.46671 0.00003 0.00000 0.00241 0.00242 -2.46429 D51 -1.45173 0.00012 0.00000 0.00414 0.00416 -1.44757 D52 -1.99230 -0.00003 0.00000 -0.00264 -0.00267 -1.99497 D53 2.14926 0.00005 0.00000 -0.00120 -0.00121 2.14805 D54 1.66770 -0.00002 0.00000 0.00358 0.00361 1.67131 D55 2.68268 0.00008 0.00000 0.00532 0.00535 2.68803 D56 2.14211 -0.00007 0.00000 -0.00146 -0.00148 2.14063 D57 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 D58 2.08100 -0.00010 0.00000 -0.00078 -0.00080 2.08020 D59 3.09598 0.00000 0.00000 0.00096 0.00094 3.09692 D60 2.55541 -0.00015 0.00000 -0.00583 -0.00589 2.54952 D61 0.41379 -0.00007 0.00000 -0.00439 -0.00444 0.40935 D62 2.53574 -0.00006 0.00000 0.00005 0.00002 2.53576 D63 -2.73247 0.00004 0.00000 0.00179 0.00177 -2.73070 D64 3.01015 -0.00011 0.00000 -0.00500 -0.00506 3.00508 D65 0.86852 -0.00003 0.00000 -0.00356 -0.00361 0.86492 D66 0.94652 -0.00033 0.00000 -0.01097 -0.01115 0.93538 D67 -2.68296 -0.00009 0.00000 -0.00533 -0.00536 -2.68832 D68 -1.66811 0.00001 0.00000 -0.00376 -0.00379 -1.67190 D69 0.00074 0.00000 0.00000 -0.00006 -0.00006 0.00068 D70 -2.14001 0.00006 0.00000 0.00142 0.00144 -2.13857 D71 1.45164 -0.00014 0.00000 -0.00435 -0.00437 1.44727 D72 2.46649 -0.00004 0.00000 -0.00278 -0.00280 2.46369 D73 -2.14784 -0.00005 0.00000 0.00092 0.00093 -2.14691 D74 1.99459 0.00001 0.00000 0.00240 0.00243 1.99702 D75 -3.09743 -0.00002 0.00000 -0.00088 -0.00086 -3.09829 D76 -2.08258 0.00008 0.00000 0.00069 0.00071 -2.08187 D77 -0.41372 0.00007 0.00000 0.00439 0.00444 -0.40928 D78 -2.55448 0.00013 0.00000 0.00587 0.00594 -2.54854 D79 2.73089 -0.00005 0.00000 -0.00161 -0.00158 2.72931 D80 -2.53744 0.00005 0.00000 -0.00004 -0.00001 -2.53746 D81 -0.86859 0.00004 0.00000 0.00366 0.00372 -0.86487 D82 -3.00934 0.00010 0.00000 0.00514 0.00522 -3.00413 D83 -0.41390 0.00007 0.00000 0.00440 0.00445 -0.40946 D84 -0.86874 0.00003 0.00000 0.00356 0.00360 -0.86513 D85 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 D86 -2.14832 -0.00005 0.00000 0.00114 0.00115 -2.14718 D87 -2.55449 0.00014 0.00000 0.00577 0.00584 -2.54865 D88 -3.00933 0.00010 0.00000 0.00493 0.00500 -3.00433 D89 -2.14011 0.00007 0.00000 0.00135 0.00137 -2.13874 D90 1.99427 0.00002 0.00000 0.00251 0.00254 1.99681 D91 -3.09756 -0.00001 0.00000 -0.00089 -0.00087 -3.09843 D92 2.73079 -0.00005 0.00000 -0.00173 -0.00171 2.72908 D93 -2.68318 -0.00008 0.00000 -0.00531 -0.00534 -2.68852 D94 1.45120 -0.00013 0.00000 -0.00415 -0.00417 1.44703 D95 -2.08249 0.00010 0.00000 0.00083 0.00085 -2.08164 D96 -2.53732 0.00005 0.00000 -0.00002 0.00001 -2.53732 D97 -1.66810 0.00002 0.00000 -0.00360 -0.00362 -1.67172 D98 2.46628 -0.00003 0.00000 -0.00244 -0.00245 2.46383 D99 2.01739 0.00007 0.00000 -0.00010 -0.00003 2.01736 D100 0.94776 -0.00034 0.00000 -0.01104 -0.01121 0.93655 D101 -0.39728 -0.00021 0.00000 -0.00382 -0.00385 -0.40114 D102 -0.05569 -0.00005 0.00000 0.00035 0.00032 -0.05537 D103 1.62703 -0.00013 0.00000 -0.00450 -0.00453 1.62250 D104 -1.24074 0.00024 0.00000 0.01570 0.01566 -1.22508 D105 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D106 0.34135 0.00015 0.00000 0.00418 0.00418 0.34553 D107 2.02407 0.00007 0.00000 -0.00067 -0.00067 2.02341 D108 -0.84369 0.00044 0.00000 0.01953 0.01952 -0.82417 D109 1.33216 0.00038 0.00000 0.02064 0.02061 1.35277 D110 1.67375 0.00053 0.00000 0.02481 0.02479 1.69854 D111 -2.92671 0.00045 0.00000 0.01996 0.01994 -2.90677 D112 0.48871 0.00082 0.00000 0.04016 0.04012 0.52883 D113 -2.27598 -0.00055 0.00000 -0.02155 -0.02150 -2.29749 D114 -1.93439 -0.00040 0.00000 -0.01738 -0.01733 -1.95172 D115 -0.25167 -0.00047 0.00000 -0.02223 -0.02218 -0.27385 D116 -3.11944 -0.00011 0.00000 -0.00203 -0.00199 -3.12143 D117 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00034 D118 0.39543 0.00019 0.00000 0.00374 0.00377 0.39920 D119 2.27468 0.00056 0.00000 0.02150 0.02146 2.29614 D120 -1.33395 -0.00037 0.00000 -0.02076 -0.02072 -1.35468 D121 -0.34237 -0.00015 0.00000 -0.00428 -0.00429 -0.34666 D122 0.05343 0.00004 0.00000 -0.00057 -0.00055 0.05288 D123 1.93268 0.00041 0.00000 0.01719 0.01714 1.94982 D124 -1.67595 -0.00053 0.00000 -0.02507 -0.02504 -1.70099 D125 0.84364 -0.00045 0.00000 -0.01964 -0.01963 0.82401 D126 1.23944 -0.00025 0.00000 -0.01592 -0.01589 1.22355 D127 3.11869 0.00011 0.00000 0.00183 0.00181 3.12049 D128 -0.48994 -0.00082 0.00000 -0.04042 -0.04038 -0.53032 D129 -2.02413 -0.00008 0.00000 0.00057 0.00057 -2.02356 D130 -1.62834 0.00011 0.00000 0.00429 0.00431 -1.62403 D131 0.25092 0.00048 0.00000 0.02204 0.02200 0.27292 D132 2.92547 -0.00045 0.00000 -0.02021 -0.02018 2.90529 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050866 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-2.041682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042802 -1.208224 -0.250400 2 1 0 0.884767 -1.278820 -1.309706 3 1 0 1.343045 -2.126773 0.219556 4 6 0 1.425890 -0.000950 0.304475 5 1 0 1.789717 -0.001492 1.316398 6 6 0 1.044267 1.207042 -0.249753 7 1 0 1.345792 2.124852 0.220848 8 1 0 0.886110 1.279683 -1.308890 9 6 0 -1.043970 -1.206864 0.250393 10 1 0 -0.884832 -1.278372 1.309482 11 1 0 -1.345599 -2.125216 -0.219026 12 6 0 -1.426056 0.000569 -0.304405 13 1 0 -1.790263 0.000338 -1.316193 14 6 0 -1.042942 1.208360 0.249652 15 1 0 -1.343265 2.126469 -0.221119 16 1 0 -0.885321 1.279854 1.308974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073354 0.000000 3 H 1.074587 1.807674 0.000000 4 C 1.382806 2.128696 2.129131 0.000000 5 H 2.113986 3.057274 2.432981 1.075341 0.000000 6 C 2.415266 2.707111 3.379917 1.382769 2.114020 7 H 3.379833 3.760335 4.251626 2.128953 2.432825 8 H 2.708252 2.558503 3.761499 2.129397 3.057785 9 C 2.146023 2.481757 2.558325 2.749066 3.258692 10 H 2.480710 3.160953 2.621289 2.825116 2.963728 11 H 2.558578 2.623071 2.724182 3.530965 4.086311 12 C 2.749429 2.826194 3.531012 2.916220 3.601140 13 H 3.259263 2.965143 4.086655 3.601418 4.443737 14 C 3.231139 3.511940 4.100848 2.749649 3.259700 15 H 4.100531 4.212499 5.049805 3.531343 4.087512 16 H 3.512810 4.066633 4.213971 2.826866 2.966097 6 7 8 9 10 6 C 0.000000 7 H 1.074596 0.000000 8 H 1.073341 1.807130 0.000000 9 C 3.230762 4.100264 3.512760 0.000000 10 H 3.511398 4.212213 4.066417 1.073363 0.000000 11 H 4.100774 5.049767 4.214458 1.074572 1.807149 12 C 2.749738 3.531517 2.826877 1.382637 2.129142 13 H 3.260060 4.087896 2.966437 2.113878 3.057625 14 C 2.146124 2.558678 2.481004 2.415224 2.707780 15 H 2.558608 2.725136 2.621146 3.379794 3.761096 16 H 2.481580 2.622194 3.160882 2.707310 2.558226 11 12 13 14 15 11 H 0.000000 12 C 2.129019 0.000000 13 H 2.432997 1.075342 0.000000 14 C 3.379939 1.382938 2.114161 0.000000 15 H 4.251686 2.129142 2.432987 1.074590 0.000000 16 H 3.760471 2.128839 3.057381 1.073367 1.807666 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 1.043077 -1.207137 -0.254468 2 1 0 0.881063 -1.277832 -1.313167 3 1 0 1.346060 -2.125406 0.214276 4 6 0 1.427043 0.000496 0.299016 5 1 0 1.794739 0.000267 1.309539 6 6 0 1.042059 1.208128 -0.253670 7 1 0 1.344438 2.126219 0.215833 8 1 0 0.879777 1.280671 -1.312190 9 6 0 -1.041765 -1.207955 0.254305 10 1 0 -0.878502 -1.279364 1.312772 11 1 0 -1.344243 -2.126588 -0.214017 12 6 0 -1.427212 -0.000883 -0.298949 13 1 0 -1.795287 -0.001427 -1.309336 14 6 0 -1.043223 1.207269 0.253717 15 1 0 -1.346290 2.125097 -0.215843 16 1 0 -0.881624 1.278860 1.312432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680995 3.7772441 2.3749658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9765276681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617173280 A.U. after 11 cycles Convg = 0.7280D-08 -V/T = 2.0020 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 -0.007785794 -0.000275351 0.002208906 2 1 -0.000456954 0.000178757 0.000114198 3 1 -0.000399634 -0.000310381 0.000099460 4 6 0.000718449 -0.000072735 -0.000487265 5 1 0.000136602 0.000018508 0.000430889 6 6 -0.007856410 0.000498581 0.002246999 7 1 -0.000411899 0.000309708 0.000146046 8 1 -0.000406003 -0.000326096 0.000088898 9 6 0.007840579 -0.000548368 -0.002149028 10 1 0.000389459 0.000296852 -0.000102810 11 1 0.000404754 -0.000312128 -0.000167367 12 6 -0.000693917 0.000192852 0.000449252 13 1 -0.000132649 -0.000001481 -0.000431568 14 6 0.007795876 0.000224984 -0.002231320 15 1 0.000400802 0.000315334 -0.000091092 16 1 0.000456737 -0.000189035 -0.000124200 ------------------------------------------------------------------- Cartesian Forces: Max 0.007856410 RMS 0.002366585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001748581 RMS 0.000360366 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03323 0.03787 0.03819 0.03951 Eigenvalues --- 0.04165 0.04201 0.04437 0.04928 0.04944 Eigenvalues --- 0.04966 0.05135 0.05664 0.05906 0.06187 Eigenvalues --- 0.06624 0.06643 0.06730 0.09492 0.10112 Eigenvalues --- 0.10155 0.10463 0.12443 0.25172 0.25294 Eigenvalues --- 0.25504 0.26569 0.27520 0.28013 0.28536 Eigenvalues --- 0.28639 0.32049 0.32614 0.32926 0.33391 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 -0.31231 0.31216 -0.23724 0.23706 -0.23669 R10 R25 R5 R22 R8 1 0.23648 -0.16388 0.16371 -0.16079 0.16074 RFO step: Lambda0=8.387018857D-11 Lambda=-3.02455210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00857284 RMS(Int)= 0.00010076 Iteration 2 RMS(Cart)= 0.00007234 RMS(Int)= 0.00006704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00033 0.00000 0.00135 0.00131 2.02965 R2 2.03068 0.00062 0.00000 0.00132 0.00124 2.03192 R3 2.61312 0.00075 0.00000 0.00467 0.00455 2.61768 R4 4.05540 -0.00175 0.00000 -0.10051 -0.10054 3.95485 R5 4.68786 -0.00100 0.00000 -0.06509 -0.06507 4.62279 R6 4.83501 -0.00109 0.00000 -0.07470 -0.07468 4.76033 R7 5.19567 -0.00071 0.00000 -0.06489 -0.06486 5.13081 R8 4.68984 -0.00100 0.00000 -0.06461 -0.06458 4.62526 R9 5.34073 -0.00042 0.00000 -0.03799 -0.03794 5.30279 R10 4.83453 -0.00111 0.00000 -0.07468 -0.07465 4.75988 R11 2.03210 0.00045 0.00000 0.00069 0.00069 2.03279 R12 2.61305 0.00077 0.00000 0.00463 0.00452 2.61757 R13 5.19498 -0.00072 0.00000 -0.06504 -0.06502 5.12996 R14 5.33870 -0.00044 0.00000 -0.03863 -0.03858 5.30011 R15 5.19608 -0.00072 0.00000 -0.06485 -0.06482 5.13126 R16 5.34200 -0.00043 0.00000 -0.03799 -0.03794 5.30406 R17 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R18 2.02832 0.00031 0.00000 0.00137 0.00133 2.02965 R19 5.19625 -0.00074 0.00000 -0.06515 -0.06513 5.13112 R20 4.05559 -0.00175 0.00000 -0.10045 -0.10049 3.95509 R21 4.83507 -0.00110 0.00000 -0.07462 -0.07459 4.76048 R22 4.68951 -0.00100 0.00000 -0.06455 -0.06452 4.62499 R23 4.83520 -0.00109 0.00000 -0.07466 -0.07464 4.76056 R24 5.34202 -0.00046 0.00000 -0.03898 -0.03894 5.30309 R25 4.68842 -0.00100 0.00000 -0.06513 -0.06511 4.62331 R26 2.02836 0.00030 0.00000 0.00135 0.00130 2.02966 R27 2.03065 0.00063 0.00000 0.00134 0.00127 2.03192 R28 2.61280 0.00082 0.00000 0.00473 0.00461 2.61742 R29 2.03210 0.00045 0.00000 0.00068 0.00068 2.03279 R30 2.61337 0.00071 0.00000 0.00460 0.00448 2.61786 R31 2.03068 0.00062 0.00000 0.00131 0.00124 2.03192 R32 2.02837 0.00033 0.00000 0.00134 0.00130 2.02967 A1 2.00042 0.00000 0.00000 -0.00582 -0.00608 1.99434 A2 2.08774 -0.00017 0.00000 -0.00502 -0.00523 2.08251 A3 2.09937 0.00041 0.00000 0.02061 0.02068 2.12006 A4 1.42133 0.00012 0.00000 0.00938 0.00935 1.43067 A5 2.08678 -0.00005 0.00000 -0.00557 -0.00572 2.08106 A6 1.48864 0.00003 0.00000 0.00461 0.00458 1.49322 A7 1.51987 -0.00006 0.00000 0.00589 0.00585 1.52572 A8 2.25918 0.00032 0.00000 0.01669 0.01676 2.27594 A9 2.17316 0.00039 0.00000 0.01614 0.01623 2.18939 A10 1.44326 0.00000 0.00000 0.00396 0.00393 1.44718 A11 0.73294 0.00035 0.00000 0.01044 0.01050 0.74344 A12 0.83258 0.00031 0.00000 0.01159 0.01167 0.84425 A13 0.82247 0.00041 0.00000 0.01177 0.01187 0.83433 A14 2.06110 0.00000 0.00000 -0.00045 -0.00048 2.06063 A15 2.12400 -0.00009 0.00000 -0.00471 -0.00490 2.11910 A16 1.69837 -0.00001 0.00000 -0.00397 -0.00394 1.69443 A17 1.88773 -0.00003 0.00000 -0.00496 -0.00500 1.88273 A18 2.06121 -0.00001 0.00000 -0.00066 -0.00068 2.06052 A19 1.89892 0.00006 0.00000 0.00174 0.00174 1.90066 A20 1.51251 -0.00004 0.00000 -0.00195 -0.00194 1.51057 A21 1.89945 0.00006 0.00000 0.00161 0.00161 1.90105 A22 1.51323 -0.00004 0.00000 -0.00203 -0.00202 1.51121 A23 1.69852 0.00000 0.00000 -0.00404 -0.00402 1.69451 A24 1.88795 -0.00003 0.00000 -0.00494 -0.00497 1.88298 A25 0.90949 0.00040 0.00000 0.01268 0.01276 0.92225 A26 1.01360 0.00036 0.00000 0.01180 0.01182 1.02542 A27 1.01405 0.00035 0.00000 0.01187 0.01190 1.02595 A28 0.93941 0.00026 0.00000 0.00887 0.00886 0.94828 A29 2.08653 -0.00005 0.00000 -0.00547 -0.00563 2.08090 A30 2.08897 -0.00021 0.00000 -0.00508 -0.00526 2.08371 A31 1.44305 0.00001 0.00000 0.00405 0.00403 1.44709 A32 2.17362 0.00039 0.00000 0.01621 0.01631 2.18993 A33 1.99949 0.00003 0.00000 -0.00573 -0.00601 1.99348 A34 2.25949 0.00031 0.00000 0.01669 0.01676 2.27625 A35 1.52079 -0.00005 0.00000 0.00583 0.00579 1.52658 A36 1.48875 0.00002 0.00000 0.00472 0.00470 1.49345 A37 1.41944 0.00014 0.00000 0.00911 0.00907 1.42851 A38 2.09815 0.00042 0.00000 0.02020 0.02025 2.11840 A39 0.82245 0.00039 0.00000 0.01176 0.01185 0.83430 A40 0.83228 0.00031 0.00000 0.01152 0.01160 0.84387 A41 0.73304 0.00035 0.00000 0.01037 0.01044 0.74347 A42 0.73306 0.00035 0.00000 0.01038 0.01045 0.74351 A43 0.83234 0.00031 0.00000 0.01154 0.01161 0.84395 A44 2.09799 0.00042 0.00000 0.02025 0.02030 2.11829 A45 1.48946 0.00002 0.00000 0.00466 0.00463 1.49409 A46 0.82262 0.00040 0.00000 0.01177 0.01186 0.83448 A47 1.41983 0.00014 0.00000 0.00909 0.00904 1.42887 A48 1.52011 -0.00005 0.00000 0.00587 0.00583 1.52594 A49 2.17367 0.00038 0.00000 0.01620 0.01629 2.18996 A50 2.25968 0.00031 0.00000 0.01669 0.01676 2.27644 A51 1.44355 0.00000 0.00000 0.00400 0.00398 1.44753 A52 1.99952 0.00003 0.00000 -0.00577 -0.00605 1.99348 A53 2.08872 -0.00020 0.00000 -0.00496 -0.00514 2.08358 A54 2.08687 -0.00005 0.00000 -0.00555 -0.00571 2.08116 A55 0.90943 0.00040 0.00000 0.01269 0.01277 0.92219 A56 1.01391 0.00035 0.00000 0.01185 0.01188 1.02580 A57 1.89918 0.00006 0.00000 0.00164 0.00163 1.90081 A58 1.69848 0.00000 0.00000 -0.00394 -0.00391 1.69458 A59 1.01353 0.00036 0.00000 0.01182 0.01185 1.02538 A60 0.93933 0.00026 0.00000 0.00886 0.00885 0.94818 A61 1.51291 -0.00004 0.00000 -0.00201 -0.00199 1.51092 A62 1.88742 -0.00002 0.00000 -0.00489 -0.00493 1.88249 A63 1.69806 0.00000 0.00000 -0.00402 -0.00399 1.69407 A64 1.89977 0.00006 0.00000 0.00169 0.00169 1.90145 A65 1.88778 -0.00004 0.00000 -0.00495 -0.00499 1.88279 A66 1.51355 -0.00004 0.00000 -0.00202 -0.00201 1.51154 A67 2.06117 0.00000 0.00000 -0.00062 -0.00064 2.06053 A68 2.12394 -0.00009 0.00000 -0.00471 -0.00490 2.11904 A69 2.06119 0.00000 0.00000 -0.00049 -0.00051 2.06068 A70 0.82238 0.00040 0.00000 0.01176 0.01185 0.83423 A71 0.83260 0.00031 0.00000 0.01154 0.01162 0.84422 A72 1.44307 0.00001 0.00000 0.00395 0.00392 1.44699 A73 2.25936 0.00032 0.00000 0.01667 0.01674 2.27610 A74 0.73287 0.00035 0.00000 0.01044 0.01051 0.74338 A75 2.17359 0.00040 0.00000 0.01608 0.01617 2.18976 A76 1.52073 -0.00006 0.00000 0.00585 0.00581 1.52654 A77 1.42039 0.00013 0.00000 0.00945 0.00942 1.42981 A78 1.48824 0.00003 0.00000 0.00468 0.00465 1.49289 A79 2.09888 0.00041 0.00000 0.02064 0.02071 2.11958 A80 2.08660 -0.00006 0.00000 -0.00556 -0.00571 2.08089 A81 2.08777 -0.00018 0.00000 -0.00503 -0.00525 2.08252 A82 2.00038 0.00000 0.00000 -0.00581 -0.00608 1.99430 D1 -2.90617 0.00021 0.00000 0.01598 0.01593 -2.89024 D2 0.52939 0.00058 0.00000 0.03871 0.03863 0.56802 D3 1.35358 0.00014 0.00000 0.01683 0.01677 1.37035 D4 1.69958 0.00027 0.00000 0.02142 0.02138 1.72095 D5 -0.27336 -0.00030 0.00000 -0.02149 -0.02147 -0.29483 D6 -3.12098 0.00008 0.00000 0.00123 0.00123 -3.11975 D7 -2.29679 -0.00037 0.00000 -0.02065 -0.02063 -2.31742 D8 -1.95079 -0.00023 0.00000 -0.01605 -0.01602 -1.96682 D9 1.62214 -0.00011 0.00000 -0.00454 -0.00455 1.61759 D10 -1.22548 0.00027 0.00000 0.01818 0.01815 -1.20733 D11 -0.40129 -0.00018 0.00000 -0.00370 -0.00371 -0.40500 D12 -0.05529 -0.00004 0.00000 0.00090 0.00090 -0.05440 D13 2.02309 0.00007 0.00000 -0.00082 -0.00081 2.02228 D14 -0.82453 0.00045 0.00000 0.02190 0.02188 -0.80265 D15 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00032 D16 0.34566 0.00013 0.00000 0.00462 0.00463 0.35029 D17 2.54903 -0.00005 0.00000 -0.00333 -0.00338 2.54566 D18 3.00441 -0.00002 0.00000 -0.00220 -0.00223 3.00218 D19 -1.99525 0.00007 0.00000 0.00035 0.00034 -1.99491 D20 2.14028 0.00005 0.00000 0.00221 0.00222 2.14250 D21 0.40943 -0.00010 0.00000 -0.00560 -0.00566 0.40377 D22 0.86481 -0.00007 0.00000 -0.00446 -0.00451 0.86030 D23 2.14833 0.00002 0.00000 -0.00192 -0.00194 2.14640 D24 0.00068 0.00000 0.00000 -0.00006 -0.00006 0.00062 D25 2.08022 -0.00012 0.00000 -0.00233 -0.00236 2.07786 D26 2.53560 -0.00010 0.00000 -0.00119 -0.00121 2.53439 D27 -2.46406 -0.00001 0.00000 0.00135 0.00136 -2.46270 D28 1.67147 -0.00003 0.00000 0.00321 0.00324 1.67471 D29 3.09671 0.00002 0.00000 0.00087 0.00087 3.09758 D30 -2.73110 0.00004 0.00000 0.00200 0.00201 -2.72908 D31 -1.44758 0.00013 0.00000 0.00455 0.00459 -1.44299 D32 2.68796 0.00011 0.00000 0.00641 0.00646 2.69442 D33 2.01876 0.00013 0.00000 0.00174 0.00179 2.02055 D34 3.12104 -0.00008 0.00000 -0.00109 -0.00109 3.11995 D35 -0.52950 -0.00058 0.00000 -0.03830 -0.03822 -0.56772 D36 0.82444 -0.00044 0.00000 -0.02186 -0.02184 0.80260 D37 1.22404 -0.00028 0.00000 -0.01813 -0.01809 1.20595 D38 0.27343 0.00029 0.00000 0.02160 0.02157 0.29500 D39 2.90608 -0.00021 0.00000 -0.01561 -0.01556 2.89052 D40 -2.02317 -0.00007 0.00000 0.00083 0.00082 -2.02235 D41 -1.62356 0.00010 0.00000 0.00456 0.00457 -1.61899 D42 2.29637 0.00036 0.00000 0.02077 0.02076 2.31713 D43 -1.35417 -0.00014 0.00000 -0.01643 -0.01637 -1.37054 D44 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D45 0.39937 0.00016 0.00000 0.00374 0.00376 0.40313 D46 1.95017 0.00022 0.00000 0.01618 0.01615 1.96633 D47 -1.70037 -0.00028 0.00000 -0.02103 -0.02098 -1.72134 D48 -0.34643 -0.00013 0.00000 -0.00459 -0.00460 -0.35102 D49 0.05317 0.00003 0.00000 -0.00085 -0.00084 0.05233 D50 -2.46429 -0.00001 0.00000 0.00127 0.00128 -2.46301 D51 -1.44757 0.00013 0.00000 0.00442 0.00446 -1.44311 D52 -1.99497 0.00006 0.00000 0.00027 0.00026 -1.99471 D53 2.14805 0.00002 0.00000 -0.00209 -0.00210 2.14594 D54 1.67131 -0.00003 0.00000 0.00334 0.00336 1.67467 D55 2.68803 0.00012 0.00000 0.00648 0.00654 2.69457 D56 2.14063 0.00004 0.00000 0.00234 0.00235 2.14297 D57 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D58 2.08020 -0.00014 0.00000 -0.00223 -0.00226 2.07794 D59 3.09692 0.00001 0.00000 0.00091 0.00091 3.09783 D60 2.54952 -0.00006 0.00000 -0.00324 -0.00328 2.54624 D61 0.40935 -0.00011 0.00000 -0.00559 -0.00565 0.40370 D62 2.53576 -0.00011 0.00000 -0.00115 -0.00118 2.53459 D63 -2.73070 0.00003 0.00000 0.00199 0.00200 -2.72870 D64 3.00508 -0.00004 0.00000 -0.00216 -0.00220 3.00289 D65 0.86492 -0.00008 0.00000 -0.00452 -0.00456 0.86035 D66 0.93538 -0.00036 0.00000 -0.01224 -0.01238 0.92299 D67 -2.68832 -0.00012 0.00000 -0.00640 -0.00646 -2.69478 D68 -1.67190 0.00003 0.00000 -0.00317 -0.00319 -1.67509 D69 0.00068 0.00000 0.00000 -0.00006 -0.00006 0.00062 D70 -2.13857 -0.00006 0.00000 -0.00233 -0.00234 -2.14091 D71 1.44727 -0.00014 0.00000 -0.00455 -0.00460 1.44267 D72 2.46369 0.00001 0.00000 -0.00132 -0.00133 2.46236 D73 -2.14691 -0.00002 0.00000 0.00179 0.00180 -2.14511 D74 1.99702 -0.00008 0.00000 -0.00048 -0.00047 1.99654 D75 -3.09829 -0.00003 0.00000 -0.00077 -0.00078 -3.09906 D76 -2.08187 0.00013 0.00000 0.00246 0.00249 -2.07937 D77 -0.40928 0.00009 0.00000 0.00557 0.00562 -0.40366 D78 -2.54854 0.00004 0.00000 0.00331 0.00335 -2.54519 D79 2.72931 -0.00004 0.00000 -0.00188 -0.00189 2.72742 D80 -2.53746 0.00011 0.00000 0.00136 0.00138 -2.53608 D81 -0.86487 0.00007 0.00000 0.00446 0.00451 -0.86036 D82 -3.00413 0.00002 0.00000 0.00220 0.00224 -3.00189 D83 -0.40946 0.00010 0.00000 0.00560 0.00566 -0.40380 D84 -0.86513 0.00008 0.00000 0.00453 0.00458 -0.86056 D85 0.00046 0.00000 0.00000 -0.00002 -0.00002 0.00044 D86 -2.14718 -0.00002 0.00000 0.00201 0.00202 -2.14515 D87 -2.54865 0.00005 0.00000 0.00312 0.00316 -2.54549 D88 -3.00433 0.00003 0.00000 0.00204 0.00208 -3.00225 D89 -2.13874 -0.00005 0.00000 -0.00251 -0.00252 -2.14126 D90 1.99681 -0.00007 0.00000 -0.00048 -0.00048 1.99634 D91 -3.09843 -0.00002 0.00000 -0.00083 -0.00083 -3.09926 D92 2.72908 -0.00004 0.00000 -0.00190 -0.00191 2.72716 D93 -2.68852 -0.00012 0.00000 -0.00646 -0.00651 -2.69503 D94 1.44703 -0.00014 0.00000 -0.00443 -0.00447 1.44256 D95 -2.08164 0.00013 0.00000 0.00231 0.00234 -2.07930 D96 -2.53732 0.00011 0.00000 0.00123 0.00126 -2.53606 D97 -1.67172 0.00003 0.00000 -0.00332 -0.00334 -1.67507 D98 2.46383 0.00001 0.00000 -0.00129 -0.00130 2.46253 D99 2.01736 0.00013 0.00000 0.00185 0.00189 2.01925 D100 0.93655 -0.00037 0.00000 -0.01236 -0.01251 0.92404 D101 -0.40114 -0.00017 0.00000 -0.00370 -0.00371 -0.40485 D102 -0.05537 -0.00003 0.00000 0.00095 0.00094 -0.05443 D103 1.62250 -0.00010 0.00000 -0.00455 -0.00456 1.61795 D104 -1.22508 0.00027 0.00000 0.01809 0.01806 -1.20702 D105 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D106 0.34553 0.00014 0.00000 0.00465 0.00466 0.35019 D107 2.02341 0.00007 0.00000 -0.00084 -0.00083 2.02257 D108 -0.82417 0.00044 0.00000 0.02180 0.02178 -0.80240 D109 1.35277 0.00014 0.00000 0.01653 0.01648 1.36925 D110 1.69854 0.00028 0.00000 0.02117 0.02113 1.71966 D111 -2.90677 0.00021 0.00000 0.01568 0.01563 -2.89114 D112 0.52883 0.00058 0.00000 0.03832 0.03824 0.56708 D113 -2.29749 -0.00035 0.00000 -0.02070 -0.02069 -2.31817 D114 -1.95172 -0.00022 0.00000 -0.01606 -0.01604 -1.96776 D115 -0.27385 -0.00029 0.00000 -0.02155 -0.02153 -0.29538 D116 -3.12143 0.00008 0.00000 0.00109 0.00108 -3.12035 D117 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00032 D118 0.39920 0.00017 0.00000 0.00380 0.00382 0.40301 D119 2.29614 0.00037 0.00000 0.02067 0.02066 2.31680 D120 -1.35468 -0.00014 0.00000 -0.01676 -0.01670 -1.37137 D121 -0.34666 -0.00013 0.00000 -0.00455 -0.00456 -0.35122 D122 0.05288 0.00004 0.00000 -0.00077 -0.00077 0.05211 D123 1.94982 0.00024 0.00000 0.01610 0.01607 1.96589 D124 -1.70099 -0.00027 0.00000 -0.02134 -0.02129 -1.72228 D125 0.82401 -0.00044 0.00000 -0.02183 -0.02181 0.80220 D126 1.22355 -0.00027 0.00000 -0.01805 -0.01802 1.20553 D127 3.12049 -0.00007 0.00000 -0.00118 -0.00118 3.11932 D128 -0.53032 -0.00058 0.00000 -0.03861 -0.03853 -0.56885 D129 -2.02356 -0.00007 0.00000 0.00084 0.00083 -2.02274 D130 -1.62403 0.00011 0.00000 0.00461 0.00462 -1.61941 D131 0.27292 0.00030 0.00000 0.02148 0.02146 0.29437 D132 2.90529 -0.00021 0.00000 -0.01595 -0.01590 2.88939 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049534 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.376709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016605 -1.208701 -0.245604 2 1 0 0.872544 -1.280784 -1.307501 3 1 0 1.327422 -2.125973 0.221466 4 6 0 1.413444 -0.000986 0.304638 5 1 0 1.778125 -0.001415 1.316641 6 6 0 1.018059 1.207442 -0.244943 7 1 0 1.330205 2.124020 0.222631 8 1 0 0.873495 1.281425 -1.306637 9 6 0 -1.017758 -1.207277 0.245567 10 1 0 -0.872281 -1.280296 1.307213 11 1 0 -1.330021 -2.124343 -0.220944 12 6 0 -1.413573 0.000661 -0.304575 13 1 0 -1.778610 0.000404 -1.316449 14 6 0 -1.016755 1.208837 0.244905 15 1 0 -1.327655 2.125692 -0.222932 16 1 0 -0.873104 1.281751 1.306809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074046 0.000000 3 H 1.075244 1.805269 0.000000 4 C 1.385216 2.128250 2.128354 0.000000 5 H 2.116143 3.056630 2.432342 1.075706 0.000000 6 C 2.416143 2.709515 3.380073 1.385159 2.116029 7 H 3.380032 3.760778 4.249994 2.128216 2.432070 8 H 2.710535 2.562209 3.761849 2.128927 3.057062 9 C 2.092817 2.447584 2.518820 2.714659 3.227734 10 H 2.446274 3.143429 2.594747 2.804698 2.942835 11 H 2.519060 2.596824 2.694018 3.508773 4.065903 12 C 2.715106 2.806117 3.508895 2.891915 3.579844 13 H 3.228291 2.944510 4.066213 3.580102 4.425328 14 C 3.196817 3.489646 4.076355 2.715347 3.228727 15 H 4.076057 4.197767 5.032253 3.509232 4.067030 16 H 3.490464 4.055674 4.199151 2.806789 2.945441 6 7 8 9 10 6 C 0.000000 7 H 1.075256 0.000000 8 H 1.074043 1.804775 0.000000 9 C 3.196251 4.075659 3.489959 0.000000 10 H 3.488755 4.197217 4.054918 1.074052 0.000000 11 H 4.076132 5.032112 4.199222 1.075245 1.804774 12 C 2.715274 3.509262 2.806272 1.385078 2.128781 13 H 3.228997 4.067338 2.945296 2.115959 3.056996 14 C 2.092946 2.519182 2.446548 2.416115 2.710194 15 H 2.519136 2.694949 2.594661 3.379971 3.761577 16 H 2.447438 2.596041 3.143360 2.709690 2.562047 11 12 13 14 15 11 H 0.000000 12 C 2.128290 0.000000 13 H 2.432265 1.075704 0.000000 14 C 3.380125 1.385310 2.116261 0.000000 15 H 4.250036 2.128334 2.432280 1.075245 0.000000 16 H 3.760889 2.128347 3.056677 1.074054 1.805259 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 1.016594 -1.206775 -0.254959 2 1 0 0.862952 -1.279105 -1.315495 3 1 0 1.333410 -2.123469 0.209206 4 6 0 1.416168 0.001675 0.291678 5 1 0 1.790100 0.001911 1.300300 6 6 0 1.013481 1.209366 -0.254208 7 1 0 1.328160 2.126521 0.210527 8 1 0 0.859061 1.283102 -1.314531 9 6 0 -1.013186 -1.209215 0.254820 10 1 0 -0.857856 -1.281985 1.315086 11 1 0 -1.327971 -2.126859 -0.208852 12 6 0 -1.416307 -0.002015 -0.291624 13 1 0 -1.790593 -0.002937 -1.300112 14 6 0 -1.016761 1.206897 0.254252 15 1 0 -1.333667 2.123173 -0.210680 16 1 0 -0.863531 1.280056 1.314799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709123 3.8909860 2.4173373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1572626244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618524761 A.U. after 10 cycles Convg = 0.6617D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004572698 0.000123652 0.001317835 2 1 -0.000557466 0.000139934 0.000328020 3 1 -0.000619043 -0.000224371 0.000129197 4 6 0.001484483 -0.000046285 -0.000011959 5 1 0.000123496 0.000002778 0.000167787 6 6 -0.004647348 0.000098743 0.001327578 7 1 -0.000632658 0.000217856 0.000175075 8 1 -0.000481007 -0.000278179 0.000308127 9 6 0.004641242 -0.000141672 -0.001277120 10 1 0.000461303 0.000261309 -0.000313797 11 1 0.000626699 -0.000214918 -0.000191168 12 6 -0.001460701 0.000140260 -0.000004147 13 1 -0.000118929 0.000003721 -0.000169785 14 6 0.004567119 -0.000166488 -0.001328515 15 1 0.000624507 0.000231223 -0.000122876 16 1 0.000561002 -0.000147562 -0.000334252 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647348 RMS 0.001442314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001008770 RMS 0.000225829 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02312 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03980 Eigenvalues --- 0.04176 0.04186 0.04440 0.04923 0.04937 Eigenvalues --- 0.04962 0.05164 0.05708 0.05935 0.06159 Eigenvalues --- 0.06699 0.06712 0.06758 0.09539 0.10175 Eigenvalues --- 0.10207 0.10508 0.12579 0.24969 0.25112 Eigenvalues --- 0.25273 0.26418 0.27264 0.27781 0.28272 Eigenvalues --- 0.28457 0.31913 0.32485 0.32734 0.33254 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 -0.31291 0.31289 -0.23693 0.23684 -0.23636 R10 R25 R5 R8 R22 1 0.23625 -0.16383 0.16374 0.16078 -0.16075 RFO step: Lambda0=1.572534221D-10 Lambda=-1.33266536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.00870669 RMS(Int)= 0.00009963 Iteration 2 RMS(Cart)= 0.00007019 RMS(Int)= 0.00006619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00012 0.00000 0.00078 0.00071 2.03037 R2 2.03192 0.00036 0.00000 0.00083 0.00072 2.03264 R3 2.61768 0.00038 0.00000 0.00477 0.00469 2.62237 R4 3.95485 -0.00101 0.00000 -0.09859 -0.09864 3.85621 R5 4.62279 -0.00075 0.00000 -0.06902 -0.06899 4.55380 R6 4.76033 -0.00075 0.00000 -0.07607 -0.07605 4.68429 R7 5.13081 -0.00027 0.00000 -0.06004 -0.06002 5.07078 R8 4.62526 -0.00077 0.00000 -0.06906 -0.06903 4.55623 R9 5.30279 -0.00028 0.00000 -0.04009 -0.04002 5.26277 R10 4.75988 -0.00077 0.00000 -0.07620 -0.07617 4.68371 R11 2.03279 0.00020 0.00000 0.00043 0.00043 2.03322 R12 2.61757 0.00041 0.00000 0.00482 0.00473 2.62230 R13 5.12996 -0.00026 0.00000 -0.05988 -0.05987 5.07009 R14 5.30011 -0.00030 0.00000 -0.04031 -0.04025 5.25986 R15 5.13126 -0.00028 0.00000 -0.06006 -0.06004 5.07122 R16 5.30406 -0.00029 0.00000 -0.04020 -0.04014 5.26393 R17 2.03194 0.00035 0.00000 0.00079 0.00070 2.03264 R18 2.02965 0.00010 0.00000 0.00080 0.00072 2.03037 R19 5.13112 -0.00028 0.00000 -0.06011 -0.06011 5.07102 R20 3.95509 -0.00101 0.00000 -0.09866 -0.09871 3.85639 R21 4.76048 -0.00077 0.00000 -0.07626 -0.07623 4.68424 R22 4.62499 -0.00077 0.00000 -0.06910 -0.06907 4.55592 R23 4.76056 -0.00075 0.00000 -0.07614 -0.07612 4.68445 R24 5.30309 -0.00031 0.00000 -0.04091 -0.04084 5.26224 R25 4.62331 -0.00075 0.00000 -0.06921 -0.06918 4.55413 R26 2.02966 0.00009 0.00000 0.00078 0.00071 2.03038 R27 2.03192 0.00036 0.00000 0.00081 0.00071 2.03263 R28 2.61742 0.00045 0.00000 0.00491 0.00482 2.62224 R29 2.03279 0.00020 0.00000 0.00042 0.00042 2.03321 R30 2.61786 0.00036 0.00000 0.00470 0.00461 2.62247 R31 2.03192 0.00036 0.00000 0.00083 0.00072 2.03264 R32 2.02967 0.00012 0.00000 0.00078 0.00070 2.03037 A1 1.99434 0.00000 0.00000 -0.00556 -0.00576 1.98858 A2 2.08251 -0.00003 0.00000 -0.00537 -0.00554 2.07697 A3 2.12006 0.00015 0.00000 0.01785 0.01794 2.13800 A4 1.43067 -0.00003 0.00000 0.00663 0.00658 1.43725 A5 2.08106 -0.00007 0.00000 -0.00485 -0.00501 2.07605 A6 1.49322 -0.00005 0.00000 0.00341 0.00336 1.49658 A7 1.52572 -0.00013 0.00000 0.00304 0.00300 1.52873 A8 2.27594 0.00008 0.00000 0.01435 0.01441 2.29035 A9 2.18939 0.00034 0.00000 0.01816 0.01827 2.20766 A10 1.44718 0.00014 0.00000 0.00591 0.00589 1.45308 A11 0.74344 0.00022 0.00000 0.01113 0.01122 0.75466 A12 0.84425 0.00017 0.00000 0.01133 0.01142 0.85566 A13 0.83433 0.00022 0.00000 0.01184 0.01193 0.84626 A14 2.06063 0.00006 0.00000 -0.00014 -0.00016 2.06046 A15 2.11910 -0.00020 0.00000 -0.00659 -0.00682 2.11228 A16 1.69443 -0.00014 0.00000 -0.00592 -0.00591 1.68852 A17 1.88273 -0.00013 0.00000 -0.00683 -0.00687 1.87586 A18 2.06052 0.00005 0.00000 -0.00022 -0.00024 2.06028 A19 1.90066 0.00008 0.00000 0.00238 0.00238 1.90304 A20 1.51057 0.00004 0.00000 -0.00117 -0.00116 1.50941 A21 1.90105 0.00008 0.00000 0.00231 0.00231 1.90336 A22 1.51121 0.00004 0.00000 -0.00123 -0.00122 1.50999 A23 1.69451 -0.00013 0.00000 -0.00591 -0.00591 1.68860 A24 1.88298 -0.00014 0.00000 -0.00693 -0.00696 1.87602 A25 0.92225 0.00015 0.00000 0.01161 0.01165 0.93390 A26 1.02542 0.00015 0.00000 0.01098 0.01100 1.03642 A27 1.02595 0.00013 0.00000 0.01085 0.01087 1.03682 A28 0.94828 0.00011 0.00000 0.00809 0.00809 0.95637 A29 2.08090 -0.00007 0.00000 -0.00472 -0.00488 2.07602 A30 2.08371 -0.00009 0.00000 -0.00593 -0.00607 2.07763 A31 1.44709 0.00014 0.00000 0.00593 0.00592 1.45300 A32 2.18993 0.00032 0.00000 0.01812 0.01824 2.20817 A33 1.99348 0.00005 0.00000 -0.00510 -0.00531 1.98817 A34 2.27625 0.00007 0.00000 0.01440 0.01445 2.29070 A35 1.52658 -0.00012 0.00000 0.00302 0.00297 1.52955 A36 1.49345 -0.00007 0.00000 0.00342 0.00338 1.49682 A37 1.42851 0.00001 0.00000 0.00680 0.00674 1.43526 A38 2.11840 0.00018 0.00000 0.01779 0.01788 2.13628 A39 0.83430 0.00020 0.00000 0.01181 0.01190 0.84621 A40 0.84387 0.00017 0.00000 0.01141 0.01149 0.85536 A41 0.74347 0.00022 0.00000 0.01104 0.01113 0.75460 A42 0.74351 0.00022 0.00000 0.01103 0.01112 0.75463 A43 0.84395 0.00018 0.00000 0.01140 0.01148 0.85543 A44 2.11829 0.00018 0.00000 0.01785 0.01794 2.13623 A45 1.49409 -0.00007 0.00000 0.00334 0.00329 1.49739 A46 0.83448 0.00021 0.00000 0.01180 0.01189 0.84637 A47 1.42887 0.00001 0.00000 0.00678 0.00673 1.43560 A48 1.52594 -0.00012 0.00000 0.00311 0.00306 1.52901 A49 2.18996 0.00032 0.00000 0.01806 0.01818 2.20814 A50 2.27644 0.00007 0.00000 0.01439 0.01444 2.29088 A51 1.44753 0.00013 0.00000 0.00583 0.00582 1.45335 A52 1.99348 0.00005 0.00000 -0.00513 -0.00534 1.98814 A53 2.08358 -0.00009 0.00000 -0.00583 -0.00597 2.07760 A54 2.08116 -0.00007 0.00000 -0.00480 -0.00496 2.07620 A55 0.92219 0.00015 0.00000 0.01162 0.01166 0.93386 A56 1.02580 0.00013 0.00000 0.01085 0.01088 1.03667 A57 1.90081 0.00008 0.00000 0.00233 0.00233 1.90315 A58 1.69458 -0.00014 0.00000 -0.00591 -0.00590 1.68868 A59 1.02538 0.00015 0.00000 0.01100 0.01102 1.03640 A60 0.94818 0.00011 0.00000 0.00808 0.00809 0.95626 A61 1.51092 0.00004 0.00000 -0.00121 -0.00120 1.50972 A62 1.88249 -0.00013 0.00000 -0.00677 -0.00681 1.87568 A63 1.69407 -0.00013 0.00000 -0.00584 -0.00583 1.68824 A64 1.90145 0.00008 0.00000 0.00231 0.00231 1.90376 A65 1.88279 -0.00014 0.00000 -0.00689 -0.00692 1.87586 A66 1.51154 0.00004 0.00000 -0.00128 -0.00127 1.51027 A67 2.06053 0.00005 0.00000 -0.00022 -0.00024 2.06029 A68 2.11904 -0.00020 0.00000 -0.00657 -0.00680 2.11225 A69 2.06068 0.00006 0.00000 -0.00014 -0.00017 2.06051 A70 0.83423 0.00021 0.00000 0.01184 0.01193 0.84617 A71 0.84422 0.00016 0.00000 0.01130 0.01139 0.85561 A72 1.44699 0.00014 0.00000 0.00592 0.00591 1.45290 A73 2.27610 0.00007 0.00000 0.01433 0.01439 2.29049 A74 0.74338 0.00022 0.00000 0.01115 0.01124 0.75462 A75 2.18976 0.00034 0.00000 0.01810 0.01822 2.20798 A76 1.52654 -0.00013 0.00000 0.00295 0.00291 1.52945 A77 1.42981 -0.00003 0.00000 0.00673 0.00668 1.43649 A78 1.49289 -0.00005 0.00000 0.00348 0.00344 1.49632 A79 2.11958 0.00015 0.00000 0.01791 0.01799 2.13758 A80 2.08089 -0.00007 0.00000 -0.00483 -0.00499 2.07590 A81 2.08252 -0.00003 0.00000 -0.00537 -0.00554 2.07698 A82 1.99430 0.00000 0.00000 -0.00556 -0.00575 1.98855 D1 -2.89024 0.00008 0.00000 0.01286 0.01282 -2.87742 D2 0.56802 0.00040 0.00000 0.03772 0.03762 0.60564 D3 1.37035 0.00005 0.00000 0.01401 0.01396 1.38431 D4 1.72095 0.00009 0.00000 0.01827 0.01824 1.73919 D5 -0.29483 -0.00013 0.00000 -0.02043 -0.02042 -0.31525 D6 -3.11975 0.00020 0.00000 0.00443 0.00438 -3.11537 D7 -2.31742 -0.00016 0.00000 -0.01929 -0.01928 -2.33670 D8 -1.96682 -0.00012 0.00000 -0.01503 -0.01501 -1.98182 D9 1.61759 -0.00010 0.00000 -0.00514 -0.00514 1.61245 D10 -1.20733 0.00022 0.00000 0.01972 0.01966 -1.18768 D11 -0.40500 -0.00013 0.00000 -0.00400 -0.00400 -0.40900 D12 -0.05440 -0.00009 0.00000 0.00027 0.00027 -0.05412 D13 2.02228 0.00003 0.00000 -0.00111 -0.00110 2.02117 D14 -0.80265 0.00036 0.00000 0.02375 0.02370 -0.77895 D15 -0.00032 0.00000 0.00000 0.00004 0.00004 -0.00028 D16 0.35029 0.00004 0.00000 0.00430 0.00431 0.35460 D17 2.54566 0.00001 0.00000 -0.00148 -0.00151 2.54415 D18 3.00218 0.00003 0.00000 -0.00013 -0.00015 3.00203 D19 -1.99491 0.00008 0.00000 0.00231 0.00233 -1.99258 D20 2.14250 0.00006 0.00000 0.00449 0.00453 2.14704 D21 0.40377 -0.00005 0.00000 -0.00606 -0.00612 0.39765 D22 0.86030 -0.00004 0.00000 -0.00471 -0.00477 0.85553 D23 2.14640 0.00002 0.00000 -0.00226 -0.00229 2.14410 D24 0.00062 0.00000 0.00000 -0.00008 -0.00008 0.00054 D25 2.07786 -0.00011 0.00000 -0.00356 -0.00359 2.07428 D26 2.53439 -0.00010 0.00000 -0.00221 -0.00223 2.53215 D27 -2.46270 -0.00004 0.00000 0.00023 0.00024 -2.46246 D28 1.67471 -0.00006 0.00000 0.00241 0.00245 1.67716 D29 3.09758 0.00001 0.00000 0.00078 0.00081 3.09839 D30 -2.72908 0.00003 0.00000 0.00213 0.00216 -2.72692 D31 -1.44299 0.00009 0.00000 0.00457 0.00464 -1.43835 D32 2.69442 0.00006 0.00000 0.00675 0.00685 2.70127 D33 2.02055 0.00012 0.00000 0.00329 0.00332 2.02388 D34 3.11995 -0.00021 0.00000 -0.00430 -0.00425 3.11570 D35 -0.56772 -0.00041 0.00000 -0.03742 -0.03732 -0.60504 D36 0.80260 -0.00035 0.00000 -0.02374 -0.02368 0.77891 D37 1.20595 -0.00024 0.00000 -0.01967 -0.01961 1.18635 D38 0.29500 0.00012 0.00000 0.02054 0.02053 0.31554 D39 2.89052 -0.00008 0.00000 -0.01258 -0.01253 2.87799 D40 -2.02235 -0.00003 0.00000 0.00111 0.00110 -2.02125 D41 -1.61899 0.00009 0.00000 0.00517 0.00518 -1.61382 D42 2.31713 0.00015 0.00000 0.01946 0.01945 2.33658 D43 -1.37054 -0.00005 0.00000 -0.01366 -0.01361 -1.38416 D44 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D45 0.40313 0.00012 0.00000 0.00409 0.00410 0.40723 D46 1.96633 0.00011 0.00000 0.01513 0.01511 1.98144 D47 -1.72134 -0.00009 0.00000 -0.01799 -0.01795 -1.73929 D48 -0.35102 -0.00004 0.00000 -0.00431 -0.00432 -0.35534 D49 0.05233 0.00007 0.00000 -0.00024 -0.00024 0.05209 D50 -2.46301 -0.00003 0.00000 0.00039 0.00039 -2.46262 D51 -1.44311 0.00009 0.00000 0.00458 0.00464 -1.43847 D52 -1.99471 0.00008 0.00000 0.00232 0.00234 -1.99237 D53 2.14594 0.00002 0.00000 -0.00229 -0.00232 2.14362 D54 1.67467 -0.00006 0.00000 0.00264 0.00267 1.67734 D55 2.69457 0.00007 0.00000 0.00683 0.00692 2.70149 D56 2.14297 0.00005 0.00000 0.00457 0.00461 2.14758 D57 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00040 D58 2.07794 -0.00011 0.00000 -0.00337 -0.00341 2.07453 D59 3.09783 0.00001 0.00000 0.00082 0.00084 3.09867 D60 2.54624 0.00000 0.00000 -0.00144 -0.00146 2.54477 D61 0.40370 -0.00006 0.00000 -0.00605 -0.00612 0.39758 D62 2.53459 -0.00010 0.00000 -0.00215 -0.00218 2.53241 D63 -2.72870 0.00002 0.00000 0.00204 0.00207 -2.72663 D64 3.00289 0.00001 0.00000 -0.00022 -0.00023 3.00265 D65 0.86035 -0.00005 0.00000 -0.00483 -0.00489 0.85546 D66 0.92299 -0.00025 0.00000 -0.01289 -0.01301 0.90998 D67 -2.69478 -0.00007 0.00000 -0.00672 -0.00682 -2.70160 D68 -1.67509 0.00007 0.00000 -0.00233 -0.00237 -1.67746 D69 0.00062 0.00000 0.00000 -0.00008 -0.00008 0.00054 D70 -2.14091 -0.00007 0.00000 -0.00468 -0.00473 -2.14563 D71 1.44267 -0.00009 0.00000 -0.00453 -0.00460 1.43808 D72 2.46236 0.00004 0.00000 -0.00014 -0.00015 2.46221 D73 -2.14511 -0.00003 0.00000 0.00211 0.00214 -2.14297 D74 1.99654 -0.00009 0.00000 -0.00249 -0.00250 1.99404 D75 -3.09906 -0.00002 0.00000 -0.00061 -0.00064 -3.09970 D76 -2.07937 0.00011 0.00000 0.00378 0.00381 -2.07557 D77 -0.40366 0.00005 0.00000 0.00602 0.00609 -0.39757 D78 -2.54519 -0.00002 0.00000 0.00143 0.00145 -2.54374 D79 2.72742 -0.00003 0.00000 -0.00192 -0.00195 2.72547 D80 -2.53608 0.00010 0.00000 0.00248 0.00250 -2.53358 D81 -0.86036 0.00003 0.00000 0.00472 0.00478 -0.85558 D82 -3.00189 -0.00003 0.00000 0.00012 0.00014 -3.00175 D83 -0.40380 0.00006 0.00000 0.00606 0.00613 -0.39766 D84 -0.86056 0.00005 0.00000 0.00486 0.00491 -0.85564 D85 0.00044 0.00000 0.00000 -0.00004 -0.00004 0.00039 D86 -2.14515 -0.00002 0.00000 0.00220 0.00223 -2.14292 D87 -2.54549 0.00000 0.00000 0.00127 0.00129 -2.54420 D88 -3.00225 -0.00001 0.00000 0.00006 0.00007 -3.00218 D89 -2.14126 -0.00006 0.00000 -0.00484 -0.00488 -2.14614 D90 1.99634 -0.00008 0.00000 -0.00260 -0.00261 1.99373 D91 -3.09926 -0.00001 0.00000 -0.00067 -0.00070 -3.09996 D92 2.72716 -0.00002 0.00000 -0.00188 -0.00192 2.72524 D93 -2.69503 -0.00007 0.00000 -0.00678 -0.00687 -2.70190 D94 1.44256 -0.00009 0.00000 -0.00454 -0.00460 1.43796 D95 -2.07930 0.00011 0.00000 0.00351 0.00355 -2.07575 D96 -2.53606 0.00010 0.00000 0.00231 0.00233 -2.53373 D97 -1.67507 0.00006 0.00000 -0.00259 -0.00263 -1.67769 D98 2.46253 0.00003 0.00000 -0.00035 -0.00035 2.46217 D99 2.01925 0.00013 0.00000 0.00347 0.00350 2.02275 D100 0.92404 -0.00026 0.00000 -0.01306 -0.01317 0.91087 D101 -0.40485 -0.00012 0.00000 -0.00394 -0.00395 -0.40880 D102 -0.05443 -0.00007 0.00000 0.00046 0.00046 -0.05397 D103 1.61795 -0.00009 0.00000 -0.00507 -0.00507 1.61287 D104 -1.20702 0.00023 0.00000 0.01971 0.01965 -1.18738 D105 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D106 0.35019 0.00005 0.00000 0.00442 0.00443 0.35462 D107 2.02257 0.00003 0.00000 -0.00111 -0.00110 2.02147 D108 -0.80240 0.00035 0.00000 0.02367 0.02361 -0.77878 D109 1.36925 0.00005 0.00000 0.01384 0.01379 1.38304 D110 1.71966 0.00010 0.00000 0.01824 0.01820 1.73786 D111 -2.89114 0.00008 0.00000 0.01271 0.01267 -2.87847 D112 0.56708 0.00040 0.00000 0.03749 0.03739 0.60446 D113 -2.31817 -0.00015 0.00000 -0.01932 -0.01931 -2.33748 D114 -1.96776 -0.00010 0.00000 -0.01492 -0.01490 -1.98266 D115 -0.29538 -0.00012 0.00000 -0.02045 -0.02043 -0.31581 D116 -3.12035 0.00020 0.00000 0.00433 0.00428 -3.11606 D117 -0.00032 0.00000 0.00000 0.00004 0.00004 -0.00028 D118 0.40301 0.00013 0.00000 0.00420 0.00421 0.40723 D119 2.31680 0.00016 0.00000 0.01935 0.01934 2.33614 D120 -1.37137 -0.00005 0.00000 -0.01389 -0.01384 -1.38521 D121 -0.35122 -0.00003 0.00000 -0.00419 -0.00420 -0.35543 D122 0.05211 0.00009 0.00000 -0.00003 -0.00003 0.05208 D123 1.96589 0.00012 0.00000 0.01512 0.01510 1.98099 D124 -1.72228 -0.00009 0.00000 -0.01812 -0.01808 -1.74036 D125 0.80220 -0.00035 0.00000 -0.02364 -0.02359 0.77861 D126 1.20553 -0.00022 0.00000 -0.01948 -0.01942 1.18612 D127 3.11932 -0.00020 0.00000 -0.00433 -0.00429 3.11503 D128 -0.56885 -0.00040 0.00000 -0.03757 -0.03747 -0.60632 D129 -2.02274 -0.00003 0.00000 0.00115 0.00115 -2.02159 D130 -1.61941 0.00010 0.00000 0.00532 0.00532 -1.61409 D131 0.29437 0.00013 0.00000 0.02046 0.02045 0.31482 D132 2.88939 -0.00008 0.00000 -0.01277 -0.01273 2.87666 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048254 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-7.036730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991119 -1.208496 -0.240019 2 1 0 0.858393 -1.281272 -1.303726 3 1 0 1.309943 -2.125155 0.223730 4 6 0 1.403359 -0.000950 0.305509 5 1 0 1.768869 -0.001352 1.317452 6 6 0 0.992524 1.207352 -0.239315 7 1 0 1.312668 2.123361 0.224802 8 1 0 0.859151 1.281414 -1.302855 9 6 0 -0.992262 -1.207209 0.239894 10 1 0 -0.858115 -1.280508 1.303393 11 1 0 -1.312533 -2.123620 -0.223335 12 6 0 -1.403435 0.000703 -0.305450 13 1 0 -1.769262 0.000503 -1.317276 14 6 0 -0.991243 1.208630 0.239402 15 1 0 -1.310146 2.124916 -0.225029 16 1 0 -0.858887 1.282140 1.303109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074423 0.000000 3 H 1.075627 1.802541 0.000000 4 C 1.387699 2.127404 2.127830 0.000000 5 H 2.118445 3.055771 2.432566 1.075931 0.000000 6 C 2.415848 2.710020 3.379462 1.387664 2.118301 7 H 3.379456 3.759560 4.248517 2.127777 2.432367 8 H 2.710477 2.562686 3.760104 2.127781 3.055992 9 C 2.040617 2.411052 2.478514 2.682978 3.199854 10 H 2.409766 3.121453 2.565068 2.783399 2.921897 11 H 2.478818 2.567044 2.660309 3.487330 4.046366 12 C 2.683343 2.784938 3.487365 2.872519 3.563331 13 H 3.200291 2.923646 4.046556 3.563560 4.411368 14 C 3.162610 3.464392 4.050904 2.683575 3.200698 15 H 4.050640 4.179506 5.012919 3.487677 4.047296 16 H 3.465116 4.039272 4.180734 2.785549 2.924493 6 7 8 9 10 6 C 0.000000 7 H 1.075625 0.000000 8 H 1.074426 1.802301 0.000000 9 C 3.162139 4.050386 3.464253 0.000000 10 H 3.463273 4.178754 4.037942 1.074429 0.000000 11 H 4.050792 5.012919 4.180410 1.075622 1.802284 12 C 2.683467 3.487701 2.784659 1.387629 2.127733 13 H 3.200930 4.047571 2.923952 2.118271 3.055991 14 C 2.040712 2.478902 2.409940 2.415839 2.710278 15 H 2.478794 2.661110 2.564967 3.379388 3.759963 16 H 2.410890 2.566330 3.121330 2.710179 2.562648 11 12 13 14 15 11 H 0.000000 12 C 2.127852 0.000000 13 H 2.432531 1.075928 0.000000 14 C 3.379533 1.387751 2.118521 0.000000 15 H 4.248537 2.127781 2.432473 1.075628 0.000000 16 H 3.759658 2.127457 3.055780 1.074427 1.802529 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 0.990223 -1.206011 -0.255738 2 1 0 0.840789 -1.279178 -1.317200 3 1 0 1.318697 -2.121835 0.202895 4 6 0 1.408027 0.002603 0.283152 5 1 0 1.789577 0.003179 1.289158 6 6 0 0.985526 1.209833 -0.255086 7 1 0 1.310689 2.126674 0.203871 8 1 0 0.835075 1.283501 -1.316373 9 6 0 -0.985275 -1.209716 0.255644 10 1 0 -0.834054 -1.282620 1.316877 11 1 0 -1.310549 -2.126959 -0.202423 12 6 0 -1.408120 -0.002877 -0.283109 13 1 0 -1.789985 -0.004056 -1.288991 14 6 0 -0.990377 1.206118 0.255106 15 1 0 -1.318941 2.121570 -0.204208 16 1 0 -0.841315 1.280018 1.316573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781519 4.0033106 2.4587638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3573183910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619203269 A.U. after 10 cycles Convg = 0.7267D-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 -0.001277558 0.000384509 0.000222262 2 1 -0.000369205 0.000042138 0.000267649 3 1 -0.000580638 -0.000273832 0.000181816 4 6 0.001860853 -0.000006838 0.000496370 5 1 0.000200778 -0.000006981 -0.000028245 6 6 -0.001347641 -0.000275515 0.000199297 7 1 -0.000596420 0.000274387 0.000212335 8 1 -0.000284425 -0.000113401 0.000255515 9 6 0.001347069 0.000250068 -0.000186384 10 1 0.000267132 0.000107368 -0.000257457 11 1 0.000592107 -0.000268582 -0.000224403 12 6 -0.001845407 0.000054438 -0.000497220 13 1 -0.000195225 0.000009367 0.000025729 14 6 0.001266830 -0.000410124 -0.000220152 15 1 0.000589425 0.000280936 -0.000177317 16 1 0.000372326 -0.000047937 -0.000269793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860853 RMS 0.000604209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371326 RMS 0.000122707 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02298 0.00670 0.01746 0.01888 0.02041 Eigenvalues --- 0.02406 0.03251 0.03720 0.03734 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04886 0.04947 Eigenvalues --- 0.04975 0.05183 0.05761 0.05968 0.06130 Eigenvalues --- 0.06777 0.06786 0.06797 0.09591 0.10198 Eigenvalues --- 0.10303 0.10553 0.12732 0.24795 0.24939 Eigenvalues --- 0.25074 0.26264 0.27027 0.27571 0.28035 Eigenvalues --- 0.28279 0.31760 0.32361 0.32537 0.33115 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R6 R21 1 0.31364 -0.31357 -0.23654 0.23652 -0.23596 R10 R25 R5 R8 R22 1 0.23592 -0.16374 0.16372 0.16077 -0.16069 RFO step: Lambda0=1.476777606D-10 Lambda=-1.63069488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395704 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 -0.00001 0.00000 0.00001 -0.00001 2.03035 R2 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R3 2.62237 0.00017 0.00000 0.00273 0.00273 2.62510 R4 3.85621 -0.00027 0.00000 -0.04094 -0.04096 3.81525 R5 4.55380 -0.00035 0.00000 -0.03206 -0.03206 4.52174 R6 4.68429 -0.00029 0.00000 -0.03412 -0.03412 4.65017 R7 5.07078 0.00016 0.00000 -0.02113 -0.02113 5.04966 R8 4.55623 -0.00037 0.00000 -0.03263 -0.03263 4.52360 R9 5.26277 -0.00004 0.00000 -0.01727 -0.01725 5.24552 R10 4.68371 -0.00031 0.00000 -0.03420 -0.03420 4.64951 R11 2.03322 0.00004 0.00000 0.00011 0.00011 2.03333 R12 2.62230 0.00019 0.00000 0.00279 0.00278 2.62509 R13 5.07009 0.00018 0.00000 -0.02085 -0.02085 5.04924 R14 5.25986 -0.00004 0.00000 -0.01676 -0.01674 5.24312 R15 5.07122 0.00016 0.00000 -0.02118 -0.02118 5.05005 R16 5.26393 -0.00005 0.00000 -0.01743 -0.01741 5.24651 R17 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R18 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03037 R19 5.07102 0.00017 0.00000 -0.02106 -0.02106 5.04996 R20 3.85639 -0.00027 0.00000 -0.04103 -0.04104 3.81535 R21 4.68424 -0.00031 0.00000 -0.03433 -0.03432 4.64992 R22 4.55592 -0.00037 0.00000 -0.03269 -0.03268 4.52324 R23 4.68445 -0.00029 0.00000 -0.03422 -0.03422 4.65023 R24 5.26224 -0.00005 0.00000 -0.01727 -0.01725 5.24499 R25 4.55413 -0.00035 0.00000 -0.03225 -0.03224 4.52188 R26 2.03038 -0.00004 0.00000 0.00001 -0.00001 2.03037 R27 2.03263 0.00022 0.00000 0.00040 0.00038 2.03301 R28 2.62224 0.00020 0.00000 0.00282 0.00282 2.62506 R29 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R30 2.62247 0.00016 0.00000 0.00269 0.00269 2.62516 R31 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R32 2.03037 -0.00001 0.00000 0.00000 -0.00002 2.03036 A1 1.98858 0.00001 0.00000 -0.00226 -0.00227 1.98630 A2 2.07697 0.00008 0.00000 -0.00227 -0.00229 2.07468 A3 2.13800 -0.00004 0.00000 0.00570 0.00572 2.14372 A4 1.43725 -0.00012 0.00000 0.00086 0.00084 1.43810 A5 2.07605 -0.00007 0.00000 -0.00136 -0.00139 2.07466 A6 1.49658 -0.00011 0.00000 0.00022 0.00020 1.49679 A7 1.52873 -0.00017 0.00000 -0.00133 -0.00134 1.52739 A8 2.29035 -0.00011 0.00000 0.00395 0.00395 2.29431 A9 2.20766 0.00024 0.00000 0.00985 0.00988 2.21755 A10 1.45308 0.00020 0.00000 0.00448 0.00449 1.45756 A11 0.75466 0.00010 0.00000 0.00528 0.00530 0.75996 A12 0.85566 0.00005 0.00000 0.00465 0.00466 0.86033 A13 0.84626 0.00007 0.00000 0.00517 0.00518 0.85144 A14 2.06046 0.00009 0.00000 0.00032 0.00031 2.06077 A15 2.11228 -0.00025 0.00000 -0.00460 -0.00466 2.10762 A16 1.68852 -0.00020 0.00000 -0.00449 -0.00449 1.68403 A17 1.87586 -0.00016 0.00000 -0.00478 -0.00479 1.87107 A18 2.06028 0.00009 0.00000 0.00041 0.00040 2.06069 A19 1.90304 0.00008 0.00000 0.00186 0.00186 1.90490 A20 1.50941 0.00009 0.00000 0.00052 0.00053 1.50993 A21 1.90336 0.00009 0.00000 0.00187 0.00187 1.90523 A22 1.50999 0.00009 0.00000 0.00048 0.00049 1.51048 A23 1.68860 -0.00019 0.00000 -0.00445 -0.00445 1.68415 A24 1.87602 -0.00018 0.00000 -0.00488 -0.00489 1.87112 A25 0.93390 -0.00004 0.00000 0.00393 0.00393 0.93783 A26 1.03642 -0.00001 0.00000 0.00393 0.00393 1.04035 A27 1.03682 -0.00003 0.00000 0.00375 0.00375 1.04057 A28 0.95637 0.00000 0.00000 0.00288 0.00287 0.95924 A29 2.07602 -0.00006 0.00000 -0.00130 -0.00133 2.07469 A30 2.07763 0.00003 0.00000 -0.00274 -0.00276 2.07487 A31 1.45300 0.00019 0.00000 0.00445 0.00445 1.45746 A32 2.20817 0.00023 0.00000 0.00975 0.00978 2.21794 A33 1.98817 0.00005 0.00000 -0.00192 -0.00194 1.98622 A34 2.29070 -0.00011 0.00000 0.00395 0.00395 2.29466 A35 1.52955 -0.00017 0.00000 -0.00138 -0.00139 1.52816 A36 1.49682 -0.00013 0.00000 0.00013 0.00012 1.49694 A37 1.43526 -0.00008 0.00000 0.00132 0.00130 1.43656 A38 2.13628 -0.00001 0.00000 0.00606 0.00608 2.14236 A39 0.84621 0.00006 0.00000 0.00515 0.00517 0.85137 A40 0.85536 0.00006 0.00000 0.00477 0.00479 0.86015 A41 0.75460 0.00010 0.00000 0.00526 0.00529 0.75989 A42 0.75463 0.00010 0.00000 0.00525 0.00527 0.75991 A43 0.85543 0.00006 0.00000 0.00475 0.00477 0.86020 A44 2.13623 -0.00001 0.00000 0.00610 0.00612 2.14236 A45 1.49739 -0.00013 0.00000 0.00007 0.00005 1.49744 A46 0.84637 0.00006 0.00000 0.00513 0.00514 0.85151 A47 1.43560 -0.00008 0.00000 0.00131 0.00130 1.43690 A48 1.52901 -0.00017 0.00000 -0.00128 -0.00130 1.52771 A49 2.20814 0.00023 0.00000 0.00970 0.00973 2.21788 A50 2.29088 -0.00011 0.00000 0.00394 0.00394 2.29481 A51 1.45335 0.00019 0.00000 0.00437 0.00437 1.45772 A52 1.98814 0.00005 0.00000 -0.00193 -0.00195 1.98619 A53 2.07760 0.00003 0.00000 -0.00271 -0.00273 2.07488 A54 2.07620 -0.00006 0.00000 -0.00135 -0.00138 2.07482 A55 0.93386 -0.00004 0.00000 0.00394 0.00394 0.93780 A56 1.03667 -0.00003 0.00000 0.00377 0.00377 1.04044 A57 1.90315 0.00009 0.00000 0.00189 0.00189 1.90504 A58 1.68868 -0.00020 0.00000 -0.00450 -0.00450 1.68418 A59 1.03640 -0.00001 0.00000 0.00394 0.00393 1.04033 A60 0.95626 0.00000 0.00000 0.00288 0.00288 0.95914 A61 1.50972 0.00009 0.00000 0.00051 0.00051 1.51023 A62 1.87568 -0.00016 0.00000 -0.00475 -0.00476 1.87092 A63 1.68824 -0.00019 0.00000 -0.00437 -0.00438 1.68386 A64 1.90376 0.00008 0.00000 0.00178 0.00178 1.90554 A65 1.87586 -0.00018 0.00000 -0.00483 -0.00484 1.87102 A66 1.51027 0.00009 0.00000 0.00042 0.00042 1.51069 A67 2.06029 0.00009 0.00000 0.00039 0.00038 2.06067 A68 2.11225 -0.00025 0.00000 -0.00457 -0.00464 2.10761 A69 2.06051 0.00009 0.00000 0.00033 0.00032 2.06084 A70 0.84617 0.00007 0.00000 0.00518 0.00520 0.85137 A71 0.85561 0.00005 0.00000 0.00465 0.00467 0.86027 A72 1.45290 0.00020 0.00000 0.00451 0.00451 1.45741 A73 2.29049 -0.00011 0.00000 0.00392 0.00392 2.29442 A74 0.75462 0.00010 0.00000 0.00530 0.00533 0.75995 A75 2.20798 0.00024 0.00000 0.00981 0.00985 2.21782 A76 1.52945 -0.00017 0.00000 -0.00144 -0.00145 1.52800 A77 1.43649 -0.00012 0.00000 0.00094 0.00093 1.43742 A78 1.49632 -0.00011 0.00000 0.00025 0.00024 1.49656 A79 2.13758 -0.00004 0.00000 0.00575 0.00577 2.14335 A80 2.07590 -0.00007 0.00000 -0.00133 -0.00136 2.07453 A81 2.07698 0.00008 0.00000 -0.00226 -0.00228 2.07469 A82 1.98855 0.00001 0.00000 -0.00225 -0.00227 1.98628 D1 -2.87742 -0.00001 0.00000 0.00397 0.00396 -2.87346 D2 0.60564 0.00020 0.00000 0.01658 0.01655 0.62219 D3 1.38431 -0.00002 0.00000 0.00452 0.00451 1.38883 D4 1.73919 -0.00005 0.00000 0.00598 0.00598 1.74517 D5 -0.31525 0.00004 0.00000 -0.00769 -0.00769 -0.32294 D6 -3.11537 0.00024 0.00000 0.00492 0.00489 -3.11048 D7 -2.33670 0.00003 0.00000 -0.00714 -0.00714 -2.34384 D8 -1.98182 -0.00001 0.00000 -0.00568 -0.00568 -1.98750 D9 1.61245 -0.00008 0.00000 -0.00252 -0.00252 1.60993 D10 -1.18768 0.00012 0.00000 0.01009 0.01007 -1.17761 D11 -0.40900 -0.00009 0.00000 -0.00197 -0.00197 -0.41097 D12 -0.05412 -0.00013 0.00000 -0.00051 -0.00050 -0.05463 D13 2.02117 0.00001 0.00000 -0.00051 -0.00052 2.02066 D14 -0.77895 0.00021 0.00000 0.01210 0.01207 -0.76688 D15 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D16 0.35460 -0.00003 0.00000 0.00150 0.00150 0.35610 D17 2.54415 0.00005 0.00000 0.00111 0.00111 2.54526 D18 3.00203 0.00005 0.00000 0.00175 0.00175 3.00378 D19 -1.99258 0.00008 0.00000 0.00293 0.00293 -1.98965 D20 2.14704 0.00005 0.00000 0.00406 0.00408 2.15111 D21 0.39765 0.00000 0.00000 -0.00302 -0.00304 0.39461 D22 0.85553 0.00000 0.00000 -0.00239 -0.00240 0.85313 D23 2.14410 0.00004 0.00000 -0.00121 -0.00122 2.14288 D24 0.00054 0.00000 0.00000 -0.00007 -0.00007 0.00047 D25 2.07428 -0.00008 0.00000 -0.00227 -0.00227 2.07200 D26 2.53215 -0.00008 0.00000 -0.00163 -0.00163 2.53052 D27 -2.46246 -0.00004 0.00000 -0.00045 -0.00045 -2.46291 D28 1.67716 -0.00008 0.00000 0.00068 0.00070 1.67786 D29 3.09839 0.00001 0.00000 0.00039 0.00041 3.09879 D30 -2.72692 0.00001 0.00000 0.00103 0.00104 -2.72588 D31 -1.43835 0.00005 0.00000 0.00221 0.00223 -1.43612 D32 2.70127 0.00001 0.00000 0.00334 0.00337 2.70465 D33 2.02388 0.00011 0.00000 0.00259 0.00259 2.02647 D34 3.11570 -0.00025 0.00000 -0.00493 -0.00490 3.11080 D35 -0.60504 -0.00020 0.00000 -0.01664 -0.01661 -0.62164 D36 0.77891 -0.00021 0.00000 -0.01211 -0.01208 0.76684 D37 1.18635 -0.00013 0.00000 -0.01000 -0.00997 1.17637 D38 0.31554 -0.00004 0.00000 0.00770 0.00770 0.32324 D39 2.87799 0.00000 0.00000 -0.00401 -0.00401 2.87398 D40 -2.02125 -0.00001 0.00000 0.00052 0.00052 -2.02072 D41 -1.61382 0.00007 0.00000 0.00263 0.00263 -1.61118 D42 2.33658 -0.00003 0.00000 0.00720 0.00720 2.34378 D43 -1.38416 0.00001 0.00000 -0.00451 -0.00451 -1.38866 D44 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D45 0.40723 0.00009 0.00000 0.00213 0.00213 0.40936 D46 1.98144 0.00000 0.00000 0.00571 0.00571 1.98715 D47 -1.73929 0.00004 0.00000 -0.00600 -0.00600 -1.74529 D48 -0.35534 0.00003 0.00000 -0.00147 -0.00147 -0.35681 D49 0.05209 0.00012 0.00000 0.00064 0.00064 0.05273 D50 -2.46262 -0.00003 0.00000 -0.00027 -0.00027 -2.46289 D51 -1.43847 0.00005 0.00000 0.00230 0.00233 -1.43615 D52 -1.99237 0.00009 0.00000 0.00296 0.00297 -1.98941 D53 2.14362 0.00004 0.00000 -0.00108 -0.00109 2.14253 D54 1.67734 -0.00007 0.00000 0.00076 0.00077 1.67811 D55 2.70149 0.00001 0.00000 0.00334 0.00337 2.70486 D56 2.14758 0.00004 0.00000 0.00399 0.00401 2.15159 D57 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D58 2.07453 -0.00008 0.00000 -0.00221 -0.00222 2.07231 D59 3.09867 0.00001 0.00000 0.00036 0.00038 3.09905 D60 2.54477 0.00004 0.00000 0.00102 0.00102 2.54579 D61 0.39758 -0.00001 0.00000 -0.00302 -0.00304 0.39455 D62 2.53241 -0.00008 0.00000 -0.00165 -0.00165 2.53076 D63 -2.72663 0.00000 0.00000 0.00093 0.00095 -2.72568 D64 3.00265 0.00004 0.00000 0.00159 0.00159 3.00424 D65 0.85546 -0.00001 0.00000 -0.00245 -0.00247 0.85300 D66 0.90998 -0.00013 0.00000 -0.00587 -0.00588 0.90410 D67 -2.70160 -0.00001 0.00000 -0.00329 -0.00333 -2.70493 D68 -1.67746 0.00008 0.00000 -0.00061 -0.00063 -1.67809 D69 0.00054 0.00000 0.00000 -0.00007 -0.00007 0.00046 D70 -2.14563 -0.00005 0.00000 -0.00425 -0.00426 -2.14990 D71 1.43808 -0.00005 0.00000 -0.00214 -0.00217 1.43591 D72 2.46221 0.00005 0.00000 0.00054 0.00054 2.46275 D73 -2.14297 -0.00004 0.00000 0.00108 0.00109 -2.14188 D74 1.99404 -0.00009 0.00000 -0.00310 -0.00310 1.99094 D75 -3.09970 -0.00001 0.00000 -0.00022 -0.00023 -3.09994 D76 -2.07557 0.00008 0.00000 0.00246 0.00247 -2.07310 D77 -0.39757 0.00000 0.00000 0.00300 0.00302 -0.39455 D78 -2.54374 -0.00005 0.00000 -0.00117 -0.00117 -2.54491 D79 2.72547 -0.00001 0.00000 -0.00082 -0.00084 2.72463 D80 -2.53358 0.00008 0.00000 0.00186 0.00187 -2.53171 D81 -0.85558 0.00000 0.00000 0.00240 0.00242 -0.85316 D82 -3.00175 -0.00005 0.00000 -0.00177 -0.00177 -3.00352 D83 -0.39766 0.00000 0.00000 0.00303 0.00305 -0.39462 D84 -0.85564 0.00001 0.00000 0.00247 0.00249 -0.85315 D85 0.00039 0.00000 0.00000 -0.00005 -0.00005 0.00035 D86 -2.14292 -0.00004 0.00000 0.00100 0.00101 -2.14191 D87 -2.54420 -0.00004 0.00000 -0.00116 -0.00116 -2.54536 D88 -3.00218 -0.00004 0.00000 -0.00171 -0.00171 -3.00389 D89 -2.14614 -0.00005 0.00000 -0.00423 -0.00425 -2.15039 D90 1.99373 -0.00009 0.00000 -0.00318 -0.00319 1.99054 D91 -3.09996 -0.00001 0.00000 -0.00021 -0.00023 -3.10019 D92 2.72524 0.00000 0.00000 -0.00077 -0.00078 2.72446 D93 -2.70190 -0.00001 0.00000 -0.00329 -0.00332 -2.70522 D94 1.43796 -0.00005 0.00000 -0.00224 -0.00226 1.43570 D95 -2.07575 0.00008 0.00000 0.00237 0.00237 -2.07338 D96 -2.53373 0.00008 0.00000 0.00181 0.00181 -2.53192 D97 -1.67769 0.00007 0.00000 -0.00071 -0.00072 -1.67841 D98 2.46217 0.00004 0.00000 0.00034 0.00034 2.46251 D99 2.02275 0.00011 0.00000 0.00275 0.00276 2.02551 D100 0.91087 -0.00013 0.00000 -0.00600 -0.00601 0.90485 D101 -0.40880 -0.00009 0.00000 -0.00195 -0.00194 -0.41074 D102 -0.05397 -0.00011 0.00000 -0.00040 -0.00040 -0.05437 D103 1.61287 -0.00007 0.00000 -0.00250 -0.00250 1.61038 D104 -1.18738 0.00013 0.00000 0.01010 0.01007 -1.17731 D105 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D106 0.35462 -0.00003 0.00000 0.00157 0.00157 0.35619 D107 2.02147 0.00001 0.00000 -0.00053 -0.00053 2.02094 D108 -0.77878 0.00021 0.00000 0.01207 0.01204 -0.76675 D109 1.38304 -0.00001 0.00000 0.00469 0.00469 1.38773 D110 1.73786 -0.00004 0.00000 0.00624 0.00624 1.74410 D111 -2.87847 0.00000 0.00000 0.00414 0.00414 -2.87434 D112 0.60446 0.00020 0.00000 0.01674 0.01670 0.62116 D113 -2.33748 0.00003 0.00000 -0.00707 -0.00707 -2.34455 D114 -1.98266 0.00000 0.00000 -0.00552 -0.00552 -1.98818 D115 -0.31581 0.00004 0.00000 -0.00762 -0.00762 -0.32343 D116 -3.11606 0.00025 0.00000 0.00497 0.00494 -3.11112 D117 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D118 0.40723 0.00010 0.00000 0.00220 0.00220 0.40942 D119 2.33614 -0.00003 0.00000 0.00720 0.00720 2.34334 D120 -1.38521 0.00002 0.00000 -0.00438 -0.00438 -1.38959 D121 -0.35543 0.00004 0.00000 -0.00139 -0.00139 -0.35682 D122 0.05208 0.00013 0.00000 0.00077 0.00077 0.05285 D123 1.98099 0.00001 0.00000 0.00577 0.00577 1.98676 D124 -1.74036 0.00005 0.00000 -0.00581 -0.00581 -1.74617 D125 0.77861 -0.00021 0.00000 -0.01202 -0.01199 0.76663 D126 1.18612 -0.00012 0.00000 -0.00986 -0.00983 1.17629 D127 3.11503 -0.00024 0.00000 -0.00485 -0.00482 3.11021 D128 -0.60632 -0.00020 0.00000 -0.01644 -0.01641 -0.62273 D129 -2.02159 -0.00001 0.00000 0.00057 0.00057 -2.02103 D130 -1.61409 0.00009 0.00000 0.00273 0.00273 -1.61136 D131 0.31482 -0.00004 0.00000 0.00773 0.00773 0.32256 D132 2.87666 0.00001 0.00000 -0.00385 -0.00385 2.87281 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019763 0.001800 NO RMS Displacement 0.003958 0.001200 NO Predicted change in Energy=-8.304075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980713 -1.208090 -0.236972 2 1 0 0.851099 -1.280788 -1.301061 3 1 0 1.300703 -2.125380 0.225200 4 6 0 1.401366 -0.000876 0.306542 5 1 0 1.767574 -0.001316 1.318297 6 6 0 0.982066 1.207105 -0.236292 7 1 0 1.303301 2.123788 0.226194 8 1 0 0.851989 1.280597 -1.300277 9 6 0 -0.981851 -1.206980 0.236814 10 1 0 -0.851148 -1.279850 1.300767 11 1 0 -1.303217 -2.123989 -0.224934 12 6 0 -1.401404 0.000686 -0.306484 13 1 0 -1.767893 0.000585 -1.318134 14 6 0 -0.980804 1.208218 0.236438 15 1 0 -1.300855 2.125186 -0.226333 16 1 0 -0.851497 1.281561 1.300522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074417 0.000000 3 H 1.075834 1.801376 0.000000 4 C 1.389143 2.127289 2.128442 0.000000 5 H 2.119979 3.055816 2.434025 1.075991 0.000000 6 C 2.415195 2.709335 3.379343 1.389137 2.119918 7 H 3.379348 3.758741 4.249169 2.128443 2.433989 8 H 2.709381 2.561385 3.758870 2.127406 3.055900 9 C 2.018944 2.393786 2.460416 2.671942 3.191014 10 H 2.392803 3.109205 2.549947 2.774541 2.914218 11 H 2.460763 2.551493 2.642541 3.479202 4.039438 12 C 2.672163 2.775811 3.479113 2.869028 3.561227 13 H 3.191339 2.915703 4.039541 3.561430 4.410250 14 C 3.148048 3.451800 4.039589 2.672370 3.191704 15 H 4.039356 4.169725 5.003929 3.479382 4.040192 16 H 3.452425 4.028982 4.170795 2.776334 2.916440 6 7 8 9 10 6 C 0.000000 7 H 1.075822 0.000000 8 H 1.074423 1.801324 0.000000 9 C 3.147794 4.039313 3.451617 0.000000 10 H 3.450822 4.169066 4.027654 1.074425 0.000000 11 H 4.039658 5.004105 4.170429 1.075822 1.801305 12 C 2.672321 3.479473 2.775531 1.389121 2.127395 13 H 3.191920 4.040443 2.915910 2.119892 3.055909 14 C 2.018994 2.460795 2.392877 2.415198 2.709260 15 H 2.460631 2.643183 2.549789 3.379290 3.758796 16 H 2.393594 2.550819 3.109022 2.709484 2.561411 11 12 13 14 15 11 H 0.000000 12 C 2.128506 0.000000 13 H 2.434096 1.075989 0.000000 14 C 3.379411 1.389172 2.120043 0.000000 15 H 4.249176 2.128387 2.433944 1.075835 0.000000 16 H 3.758835 2.127323 3.055821 1.074418 1.801364 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 0.978276 -1.206113 -0.256365 2 1 0 0.827706 -1.279160 -1.317668 3 1 0 1.309261 -2.122709 0.199396 4 6 0 1.407163 0.002002 0.278643 5 1 0 1.793390 0.002393 1.282926 6 6 0 0.974691 1.209079 -0.255804 7 1 0 1.303166 2.126455 0.200177 8 1 0 0.823360 1.282221 -1.316999 9 6 0 -0.974491 -1.208988 0.256299 10 1 0 -0.822537 -1.281506 1.317450 11 1 0 -1.303082 -2.126689 -0.198941 12 6 0 -1.407225 -0.002226 -0.278606 13 1 0 -1.793730 -0.003158 -1.282779 14 6 0 -0.978404 1.206207 0.255811 15 1 0 -1.309460 2.122481 -0.200548 16 1 0 -0.828142 1.279899 1.317115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829596 4.0467353 2.4746068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8278089166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619291825 A.U. after 9 cycles Convg = 0.9715D-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 0.000174744 0.000524943 -0.000196417 2 1 -0.000097431 -0.000002342 0.000109387 3 1 -0.000410240 -0.000220940 0.000150951 4 6 0.001261259 0.000010012 0.000444499 5 1 0.000245108 -0.000004158 -0.000112071 6 6 0.000124845 -0.000513490 -0.000233224 7 1 -0.000427512 0.000227444 0.000167502 8 1 -0.000029714 -0.000016075 0.000104480 9 6 -0.000125076 0.000500354 0.000231684 10 1 0.000018593 0.000014059 -0.000106169 11 1 0.000425218 -0.000222091 -0.000177327 12 6 -0.001254115 0.000009561 -0.000441097 13 1 -0.000238998 0.000007775 0.000109679 14 6 -0.000182611 -0.000538942 0.000204343 15 1 0.000418670 0.000226803 -0.000147132 16 1 0.000097261 -0.000002913 -0.000109087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261259 RMS 0.000357668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212404 RMS 0.000082208 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02289 0.00740 0.01740 0.01892 0.02038 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04191 0.04425 0.04871 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06115 Eigenvalues --- 0.06790 0.06810 0.06834 0.09617 0.10208 Eigenvalues --- 0.10345 0.10573 0.12776 0.24745 0.24876 Eigenvalues --- 0.25014 0.26200 0.26941 0.27501 0.27954 Eigenvalues --- 0.28209 0.31689 0.32320 0.32449 0.33059 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 0.31407 -0.31387 0.23632 -0.23623 0.23573 R21 R5 R25 R8 R22 1 -0.23566 0.16372 -0.16362 0.16075 -0.16057 RFO step: Lambda0=3.465293157D-11 Lambda=-1.71355781D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070339 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R2 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R3 2.62510 -0.00004 0.00000 0.00030 0.00030 2.62540 R4 3.81525 0.00007 0.00000 -0.00144 -0.00144 3.81381 R5 4.52174 -0.00007 0.00000 -0.00268 -0.00268 4.51906 R6 4.65017 -0.00005 0.00000 -0.00331 -0.00331 4.64686 R7 5.04966 0.00020 0.00000 0.00154 0.00154 5.05120 R8 4.52360 -0.00009 0.00000 -0.00313 -0.00313 4.52047 R9 5.24552 0.00004 0.00000 -0.00056 -0.00056 5.24496 R10 4.64951 -0.00005 0.00000 -0.00326 -0.00326 4.64625 R11 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R12 2.62509 -0.00003 0.00000 0.00032 0.00032 2.62541 R13 5.04924 0.00021 0.00000 0.00167 0.00167 5.05090 R14 5.24312 0.00005 0.00000 -0.00002 -0.00002 5.24311 R15 5.05005 0.00020 0.00000 0.00151 0.00151 5.05155 R16 5.24651 0.00004 0.00000 -0.00067 -0.00067 5.24584 R17 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R18 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R19 5.04996 0.00021 0.00000 0.00157 0.00157 5.05153 R20 3.81535 0.00007 0.00000 -0.00148 -0.00148 3.81387 R21 4.64992 -0.00006 0.00000 -0.00334 -0.00334 4.64658 R22 4.52324 -0.00009 0.00000 -0.00314 -0.00314 4.52009 R23 4.65023 -0.00005 0.00000 -0.00335 -0.00335 4.64688 R24 5.24499 0.00005 0.00000 -0.00026 -0.00026 5.24474 R25 4.52188 -0.00007 0.00000 -0.00275 -0.00276 4.51913 R26 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R27 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R28 2.62506 -0.00003 0.00000 0.00032 0.00032 2.62538 R29 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R30 2.62516 -0.00005 0.00000 0.00029 0.00029 2.62545 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R32 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03019 A1 1.98630 0.00000 0.00000 -0.00003 -0.00003 1.98627 A2 2.07468 0.00010 0.00000 0.00001 0.00001 2.07469 A3 2.14372 -0.00008 0.00000 -0.00070 -0.00070 2.14301 A4 1.43810 -0.00010 0.00000 -0.00092 -0.00092 1.43718 A5 2.07466 -0.00005 0.00000 0.00045 0.00045 2.07511 A6 1.49679 -0.00010 0.00000 -0.00096 -0.00096 1.49583 A7 1.52739 -0.00014 0.00000 -0.00194 -0.00194 1.52545 A8 2.29431 -0.00015 0.00000 -0.00148 -0.00148 2.29282 A9 2.21755 0.00014 0.00000 0.00189 0.00190 2.21944 A10 1.45756 0.00017 0.00000 0.00162 0.00162 1.45918 A11 0.75996 0.00003 0.00000 0.00053 0.00053 0.76049 A12 0.86033 -0.00002 0.00000 0.00001 0.00001 0.86034 A13 0.85144 -0.00002 0.00000 0.00027 0.00027 0.85171 A14 2.06077 0.00008 0.00000 0.00041 0.00041 2.06118 A15 2.10762 -0.00020 0.00000 -0.00147 -0.00147 2.10615 A16 1.68403 -0.00017 0.00000 -0.00162 -0.00162 1.68241 A17 1.87107 -0.00014 0.00000 -0.00157 -0.00157 1.86950 A18 2.06069 0.00008 0.00000 0.00048 0.00048 2.06117 A19 1.90490 0.00007 0.00000 0.00086 0.00086 1.90576 A20 1.50993 0.00009 0.00000 0.00093 0.00093 1.51086 A21 1.90523 0.00007 0.00000 0.00086 0.00086 1.90610 A22 1.51048 0.00008 0.00000 0.00089 0.00089 1.51137 A23 1.68415 -0.00017 0.00000 -0.00161 -0.00161 1.68254 A24 1.87112 -0.00014 0.00000 -0.00161 -0.00161 1.86951 A25 0.93783 -0.00011 0.00000 -0.00062 -0.00062 0.93721 A26 1.04035 -0.00009 0.00000 -0.00048 -0.00048 1.03987 A27 1.04057 -0.00010 0.00000 -0.00055 -0.00055 1.04002 A28 0.95924 -0.00006 0.00000 -0.00042 -0.00042 0.95882 A29 2.07469 -0.00005 0.00000 0.00043 0.00043 2.07513 A30 2.07487 0.00007 0.00000 -0.00009 -0.00009 2.07478 A31 1.45746 0.00017 0.00000 0.00161 0.00161 1.45906 A32 2.21794 0.00013 0.00000 0.00183 0.00183 2.21977 A33 1.98622 0.00002 0.00000 0.00002 0.00002 1.98624 A34 2.29466 -0.00015 0.00000 -0.00153 -0.00153 2.29312 A35 1.52816 -0.00014 0.00000 -0.00202 -0.00202 1.52614 A36 1.49694 -0.00011 0.00000 -0.00103 -0.00103 1.49591 A37 1.43656 -0.00008 0.00000 -0.00061 -0.00061 1.43595 A38 2.14236 -0.00006 0.00000 -0.00039 -0.00039 2.14197 A39 0.85137 -0.00002 0.00000 0.00028 0.00028 0.85165 A40 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86022 A41 0.75989 0.00003 0.00000 0.00055 0.00055 0.76044 A42 0.75991 0.00003 0.00000 0.00054 0.00054 0.76045 A43 0.86020 -0.00001 0.00000 0.00006 0.00006 0.86026 A44 2.14236 -0.00006 0.00000 -0.00037 -0.00037 2.14198 A45 1.49744 -0.00011 0.00000 -0.00107 -0.00107 1.49637 A46 0.85151 -0.00002 0.00000 0.00026 0.00026 0.85177 A47 1.43690 -0.00008 0.00000 -0.00062 -0.00062 1.43628 A48 1.52771 -0.00013 0.00000 -0.00196 -0.00196 1.52575 A49 2.21788 0.00013 0.00000 0.00182 0.00182 2.21970 A50 2.29481 -0.00015 0.00000 -0.00154 -0.00154 2.29327 A51 1.45772 0.00016 0.00000 0.00157 0.00157 1.45929 A52 1.98619 0.00002 0.00000 0.00002 0.00002 1.98621 A53 2.07488 0.00007 0.00000 -0.00009 -0.00010 2.07478 A54 2.07482 -0.00005 0.00000 0.00041 0.00041 2.07523 A55 0.93780 -0.00011 0.00000 -0.00061 -0.00062 0.93718 A56 1.04044 -0.00010 0.00000 -0.00053 -0.00053 1.03991 A57 1.90504 0.00007 0.00000 0.00088 0.00088 1.90592 A58 1.68418 -0.00017 0.00000 -0.00163 -0.00163 1.68254 A59 1.04033 -0.00009 0.00000 -0.00048 -0.00048 1.03985 A60 0.95914 -0.00006 0.00000 -0.00041 -0.00042 0.95873 A61 1.51023 0.00008 0.00000 0.00091 0.00091 1.51115 A62 1.87092 -0.00014 0.00000 -0.00156 -0.00156 1.86936 A63 1.68386 -0.00016 0.00000 -0.00157 -0.00157 1.68229 A64 1.90554 0.00007 0.00000 0.00080 0.00080 1.90635 A65 1.87102 -0.00014 0.00000 -0.00158 -0.00158 1.86944 A66 1.51069 0.00008 0.00000 0.00086 0.00086 1.51155 A67 2.06067 0.00008 0.00000 0.00047 0.00047 2.06114 A68 2.10761 -0.00020 0.00000 -0.00146 -0.00146 2.10615 A69 2.06084 0.00008 0.00000 0.00041 0.00041 2.06125 A70 0.85137 -0.00002 0.00000 0.00029 0.00029 0.85165 A71 0.86027 -0.00002 0.00000 0.00002 0.00002 0.86030 A72 1.45741 0.00017 0.00000 0.00163 0.00163 1.45905 A73 2.29442 -0.00015 0.00000 -0.00150 -0.00151 2.29291 A74 0.75995 0.00003 0.00000 0.00054 0.00054 0.76049 A75 2.21782 0.00014 0.00000 0.00187 0.00187 2.21970 A76 1.52800 -0.00014 0.00000 -0.00201 -0.00202 1.52599 A77 1.43742 -0.00010 0.00000 -0.00086 -0.00086 1.43655 A78 1.49656 -0.00010 0.00000 -0.00095 -0.00095 1.49561 A79 2.14335 -0.00008 0.00000 -0.00067 -0.00067 2.14268 A80 2.07453 -0.00005 0.00000 0.00046 0.00046 2.07500 A81 2.07469 0.00010 0.00000 0.00002 0.00002 2.07471 A82 1.98628 0.00000 0.00000 -0.00002 -0.00003 1.98626 D1 -2.87346 0.00000 0.00000 -0.00006 -0.00006 -2.87352 D2 0.62219 0.00009 0.00000 0.00165 0.00165 0.62383 D3 1.38883 0.00000 0.00000 -0.00020 -0.00020 1.38863 D4 1.74517 -0.00005 0.00000 -0.00038 -0.00038 1.74479 D5 -0.32294 0.00009 0.00000 0.00071 0.00071 -0.32223 D6 -3.11048 0.00018 0.00000 0.00242 0.00242 -3.10807 D7 -2.34384 0.00009 0.00000 0.00057 0.00057 -2.34327 D8 -1.98750 0.00004 0.00000 0.00039 0.00039 -1.98711 D9 1.60993 -0.00004 0.00000 -0.00014 -0.00014 1.60979 D10 -1.17761 0.00004 0.00000 0.00156 0.00156 -1.17605 D11 -0.41097 -0.00005 0.00000 -0.00029 -0.00029 -0.41125 D12 -0.05463 -0.00009 0.00000 -0.00046 -0.00046 -0.05509 D13 2.02066 0.00001 0.00000 0.00017 0.00017 2.02083 D14 -0.76688 0.00009 0.00000 0.00187 0.00187 -0.76501 D15 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D16 0.35610 -0.00005 0.00000 -0.00015 -0.00015 0.35595 D17 2.54526 0.00005 0.00000 0.00122 0.00122 2.54648 D18 3.00378 0.00006 0.00000 0.00131 0.00131 3.00508 D19 -1.98965 0.00006 0.00000 0.00150 0.00150 -1.98815 D20 2.15111 0.00003 0.00000 0.00151 0.00151 2.15263 D21 0.39461 0.00002 0.00000 -0.00034 -0.00034 0.39427 D22 0.85313 0.00003 0.00000 -0.00025 -0.00025 0.85288 D23 2.14288 0.00003 0.00000 -0.00006 -0.00006 2.14282 D24 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00042 D25 2.07200 -0.00004 0.00000 -0.00049 -0.00049 2.07151 D26 2.53052 -0.00004 0.00000 -0.00040 -0.00040 2.53012 D27 -2.46291 -0.00003 0.00000 -0.00021 -0.00021 -2.46312 D28 1.67786 -0.00007 0.00000 -0.00020 -0.00020 1.67766 D29 3.09879 0.00001 0.00000 0.00011 0.00012 3.09891 D30 -2.72588 0.00002 0.00000 0.00020 0.00020 -2.72567 D31 -1.43612 0.00002 0.00000 0.00039 0.00039 -1.43573 D32 2.70465 -0.00001 0.00000 0.00041 0.00041 2.70506 D33 2.02647 0.00007 0.00000 0.00092 0.00092 2.02739 D34 3.11080 -0.00019 0.00000 -0.00250 -0.00249 3.10830 D35 -0.62164 -0.00009 0.00000 -0.00183 -0.00183 -0.62348 D36 0.76684 -0.00009 0.00000 -0.00187 -0.00187 0.76496 D37 1.17637 -0.00005 0.00000 -0.00145 -0.00145 1.17492 D38 0.32324 -0.00010 0.00000 -0.00078 -0.00078 0.32246 D39 2.87398 -0.00001 0.00000 -0.00012 -0.00012 2.87387 D40 -2.02072 -0.00001 0.00000 -0.00016 -0.00016 -2.02088 D41 -1.61118 0.00004 0.00000 0.00027 0.00027 -1.61092 D42 2.34378 -0.00009 0.00000 -0.00061 -0.00060 2.34317 D43 -1.38866 0.00000 0.00000 0.00006 0.00006 -1.38861 D44 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00017 D45 0.40936 0.00005 0.00000 0.00044 0.00044 0.40980 D46 1.98715 -0.00005 0.00000 -0.00041 -0.00041 1.98674 D47 -1.74529 0.00004 0.00000 0.00025 0.00025 -1.74504 D48 -0.35681 0.00005 0.00000 0.00021 0.00021 -0.35660 D49 0.05273 0.00009 0.00000 0.00064 0.00064 0.05336 D50 -2.46289 -0.00003 0.00000 -0.00018 -0.00018 -2.46307 D51 -1.43615 0.00003 0.00000 0.00043 0.00043 -1.43571 D52 -1.98941 0.00007 0.00000 0.00147 0.00147 -1.98793 D53 2.14253 0.00004 0.00000 0.00003 0.00003 2.14257 D54 1.67811 -0.00006 0.00000 -0.00025 -0.00025 1.67786 D55 2.70486 -0.00001 0.00000 0.00037 0.00037 2.70522 D56 2.15159 0.00003 0.00000 0.00141 0.00141 2.15300 D57 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D58 2.07231 -0.00004 0.00000 -0.00055 -0.00055 2.07176 D59 3.09905 0.00001 0.00000 0.00006 0.00007 3.09912 D60 2.54579 0.00005 0.00000 0.00111 0.00111 2.54690 D61 0.39455 0.00002 0.00000 -0.00033 -0.00033 0.39422 D62 2.53076 -0.00004 0.00000 -0.00046 -0.00046 2.53030 D63 -2.72568 0.00001 0.00000 0.00016 0.00016 -2.72552 D64 3.00424 0.00005 0.00000 0.00120 0.00120 3.00544 D65 0.85300 0.00002 0.00000 -0.00024 -0.00024 0.85276 D66 0.90410 -0.00004 0.00000 -0.00055 -0.00055 0.90355 D67 -2.70493 0.00001 0.00000 -0.00038 -0.00038 -2.70531 D68 -1.67809 0.00007 0.00000 0.00023 0.00023 -1.67786 D69 0.00046 0.00000 0.00000 -0.00004 -0.00004 0.00042 D70 -2.14990 -0.00003 0.00000 -0.00163 -0.00163 -2.15153 D71 1.43591 -0.00002 0.00000 -0.00036 -0.00036 1.43555 D72 2.46275 0.00003 0.00000 0.00025 0.00025 2.46300 D73 -2.14188 -0.00004 0.00000 -0.00002 -0.00002 -2.14191 D74 1.99094 -0.00007 0.00000 -0.00161 -0.00161 1.98933 D75 -3.09994 -0.00001 0.00000 -0.00001 -0.00001 -3.09995 D76 -2.07310 0.00004 0.00000 0.00060 0.00060 -2.07250 D77 -0.39455 -0.00002 0.00000 0.00033 0.00033 -0.39422 D78 -2.54491 -0.00005 0.00000 -0.00126 -0.00126 -2.54617 D79 2.72463 -0.00001 0.00000 -0.00008 -0.00008 2.72455 D80 -2.53171 0.00004 0.00000 0.00053 0.00053 -2.53119 D81 -0.85316 -0.00003 0.00000 0.00025 0.00025 -0.85291 D82 -3.00352 -0.00006 0.00000 -0.00133 -0.00133 -3.00486 D83 -0.39462 -0.00002 0.00000 0.00034 0.00034 -0.39428 D84 -0.85315 -0.00002 0.00000 0.00025 0.00025 -0.85290 D85 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D86 -2.14191 -0.00004 0.00000 -0.00008 -0.00008 -2.14199 D87 -2.54536 -0.00005 0.00000 -0.00117 -0.00117 -2.54652 D88 -3.00389 -0.00005 0.00000 -0.00125 -0.00125 -3.00514 D89 -2.15039 -0.00003 0.00000 -0.00154 -0.00154 -2.15193 D90 1.99054 -0.00007 0.00000 -0.00159 -0.00159 1.98895 D91 -3.10019 -0.00001 0.00000 0.00003 0.00003 -3.10016 D92 2.72446 -0.00001 0.00000 -0.00005 -0.00005 2.72441 D93 -2.70522 0.00001 0.00000 -0.00033 -0.00033 -2.70556 D94 1.43570 -0.00003 0.00000 -0.00039 -0.00039 1.43531 D95 -2.07338 0.00004 0.00000 0.00065 0.00065 -2.07273 D96 -2.53192 0.00004 0.00000 0.00056 0.00056 -2.53135 D97 -1.67841 0.00006 0.00000 0.00028 0.00028 -1.67813 D98 2.46251 0.00003 0.00000 0.00023 0.00023 2.46274 D99 2.02551 0.00007 0.00000 0.00101 0.00101 2.02652 D100 0.90485 -0.00004 0.00000 -0.00062 -0.00062 0.90423 D101 -0.41074 -0.00004 0.00000 -0.00031 -0.00031 -0.41106 D102 -0.05437 -0.00009 0.00000 -0.00048 -0.00048 -0.05485 D103 1.61038 -0.00004 0.00000 -0.00018 -0.00018 1.61019 D104 -1.17731 0.00005 0.00000 0.00153 0.00153 -1.17578 D105 -0.00018 0.00000 0.00000 0.00002 0.00002 -0.00017 D106 0.35619 -0.00004 0.00000 -0.00016 -0.00015 0.35604 D107 2.02094 0.00000 0.00000 0.00014 0.00014 2.02108 D108 -0.76675 0.00009 0.00000 0.00186 0.00186 -0.76489 D109 1.38773 0.00000 0.00000 0.00005 0.00005 1.38778 D110 1.74410 -0.00004 0.00000 -0.00012 -0.00012 1.74398 D111 -2.87434 0.00001 0.00000 0.00018 0.00018 -2.87416 D112 0.62116 0.00009 0.00000 0.00189 0.00189 0.62306 D113 -2.34455 0.00009 0.00000 0.00068 0.00068 -2.34388 D114 -1.98818 0.00005 0.00000 0.00051 0.00051 -1.98767 D115 -0.32343 0.00010 0.00000 0.00081 0.00081 -0.32263 D116 -3.11112 0.00018 0.00000 0.00252 0.00252 -3.10860 D117 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D118 0.40942 0.00005 0.00000 0.00043 0.00043 0.40985 D119 2.34334 -0.00009 0.00000 -0.00054 -0.00054 2.34280 D120 -1.38959 0.00000 0.00000 0.00028 0.00028 -1.38931 D121 -0.35682 0.00005 0.00000 0.00022 0.00022 -0.35660 D122 0.05285 0.00010 0.00000 0.00063 0.00063 0.05347 D123 1.98676 -0.00004 0.00000 -0.00034 -0.00034 1.98642 D124 -1.74617 0.00005 0.00000 0.00048 0.00048 -1.74569 D125 0.76663 -0.00009 0.00000 -0.00184 -0.00183 0.76479 D126 1.17629 -0.00004 0.00000 -0.00143 -0.00142 1.17486 D127 3.11021 -0.00018 0.00000 -0.00240 -0.00239 3.10781 D128 -0.62273 -0.00009 0.00000 -0.00158 -0.00158 -0.62430 D129 -2.02103 0.00000 0.00000 -0.00013 -0.00013 -2.02116 D130 -1.61136 0.00005 0.00000 0.00028 0.00028 -1.61108 D131 0.32256 -0.00009 0.00000 -0.00069 -0.00069 0.32187 D132 2.87281 0.00000 0.00000 0.00013 0.00013 2.87293 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003644 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-8.560544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980449 -1.207701 -0.236433 2 1 0 0.850216 -1.280208 -1.300374 3 1 0 1.298871 -2.125658 0.225653 4 6 0 1.402736 -0.000835 0.306994 5 1 0 1.769472 -0.001282 1.318523 6 6 0 0.981775 1.206772 -0.235821 7 1 0 1.301373 2.124149 0.226584 8 1 0 0.851278 1.279954 -1.299688 9 6 0 -0.981585 -1.206656 0.236301 10 1 0 -0.850544 -1.279278 1.300143 11 1 0 -1.301313 -2.124321 -0.225442 12 6 0 -1.402761 0.000670 -0.306937 13 1 0 -1.769755 0.000619 -1.318370 14 6 0 -0.980523 1.207823 0.235951 15 1 0 -1.298989 2.125490 -0.226683 16 1 0 -0.850558 1.280920 1.299885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074332 0.000000 3 H 1.075900 1.801343 0.000000 4 C 1.389304 2.127371 2.128915 0.000000 5 H 2.120351 3.056027 2.434914 1.075958 0.000000 6 C 2.414473 2.708440 3.379142 1.389305 2.120341 7 H 3.379143 3.758296 4.249809 2.128919 2.434935 8 H 2.708436 2.560162 3.758351 2.127429 3.056088 9 C 2.018181 2.392128 2.458690 2.672824 3.192561 10 H 2.391385 3.107294 2.547719 2.774532 2.915149 11 H 2.459014 2.548937 2.639023 3.479161 4.039906 12 C 2.672980 2.775513 3.479043 2.871885 3.564433 13 H 3.192843 2.916349 4.039991 3.564619 4.413540 14 C 3.146953 3.449956 4.038297 2.673167 3.193175 15 H 4.038081 4.167814 5.002574 3.479279 4.040578 16 H 3.450521 4.026581 4.168788 2.775979 2.917010 6 7 8 9 10 6 C 0.000000 7 H 1.075892 0.000000 8 H 1.074337 1.801321 0.000000 9 C 3.146794 4.038100 3.449910 0.000000 10 H 3.449205 4.167324 4.025542 1.074339 0.000000 11 H 4.038412 5.002779 4.168541 1.075891 1.801305 12 C 2.673153 3.479389 2.775394 1.389292 2.127420 13 H 3.193373 4.040803 2.916652 2.120313 3.056091 14 C 2.018212 2.459022 2.391419 2.414479 2.708333 15 H 2.458863 2.639570 2.547532 3.379097 3.758290 16 H 2.391931 2.548297 3.107094 2.708581 2.560198 11 12 13 14 15 11 H 0.000000 12 C 2.128971 0.000000 13 H 2.435015 1.075956 0.000000 14 C 3.379197 1.389327 2.120411 0.000000 15 H 4.249812 2.128866 2.434847 1.075902 0.000000 16 H 3.758386 2.127403 3.056035 1.074332 1.801333 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 0.977146 -1.206276 -0.256575 2 1 0 0.825110 -1.279041 -1.317602 3 1 0 1.306393 -2.123730 0.198875 4 6 0 1.408754 0.001251 0.277992 5 1 0 1.796271 0.001410 1.281743 6 6 0 0.974895 1.208197 -0.256064 7 1 0 1.302596 2.126076 0.199623 8 1 0 0.822380 1.281119 -1.317017 9 6 0 -0.974722 -1.208116 0.256516 10 1 0 -0.821664 -1.280478 1.317432 11 1 0 -1.302538 -2.126283 -0.198507 12 6 0 -1.408805 -0.001451 -0.277958 13 1 0 -1.796576 -0.002109 -1.281609 14 6 0 -0.977257 1.206361 0.256071 15 1 0 -1.306558 2.123526 -0.199926 16 1 0 -0.825490 1.279716 1.317096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851551 4.0452896 2.4744579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8298456598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619306119 A.U. after 8 cycles Convg = 0.6200D-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 0.000219326 0.000410227 -0.000155113 2 1 -0.000019782 0.000001466 0.000041867 3 1 -0.000310455 -0.000158304 0.000102458 4 6 0.000750855 0.000007735 0.000306196 5 1 0.000228705 -0.000000063 -0.000101075 6 6 0.000186338 -0.000415892 -0.000186715 7 1 -0.000327175 0.000163886 0.000113906 8 1 0.000030676 -0.000010230 0.000038235 9 6 -0.000187314 0.000406530 0.000184102 10 1 -0.000038407 0.000008376 -0.000040475 11 1 0.000325935 -0.000159593 -0.000122796 12 6 -0.000746657 0.000005304 -0.000303045 13 1 -0.000222660 0.000004530 0.000098807 14 6 -0.000224760 -0.000420475 0.000163062 15 1 0.000317386 0.000163040 -0.000098571 16 1 0.000017990 -0.000006537 -0.000040843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750855 RMS 0.000248851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137228 RMS 0.000058285 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02287 0.01504 0.01739 0.01888 0.02043 Eigenvalues --- 0.02372 0.02676 0.03235 0.03704 0.03985 Eigenvalues --- 0.04109 0.04158 0.04190 0.04480 0.04950 Eigenvalues --- 0.04970 0.05180 0.05349 0.05790 0.05983 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10188 Eigenvalues --- 0.10209 0.10574 0.11541 0.24756 0.24877 Eigenvalues --- 0.25024 0.25984 0.26946 0.27512 0.27781 Eigenvalues --- 0.28210 0.31681 0.32326 0.32433 0.33059 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R10 R23 1 0.31450 -0.31354 0.23658 0.23600 -0.23580 R21 R5 R25 R8 R22 1 -0.23522 0.16403 -0.16325 0.16106 -0.16016 RFO step: Lambda0=2.223028879D-11 Lambda=-2.63398878D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148180 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000296 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 2.03019 -0.00002 0.00000 -0.00023 -0.00023 2.02997 R2 2.03316 0.00007 0.00000 0.00016 0.00016 2.03331 R3 2.62540 -0.00006 0.00000 0.00023 0.00022 2.62563 R4 3.81381 0.00007 0.00000 -0.00065 -0.00065 3.81316 R5 4.51906 -0.00002 0.00000 -0.00298 -0.00298 4.51608 R6 4.64686 -0.00003 0.00000 -0.00591 -0.00592 4.64095 R7 5.05120 0.00013 0.00000 0.00432 0.00432 5.05552 R8 4.52047 -0.00003 0.00000 -0.00408 -0.00408 4.51638 R9 5.24496 0.00003 0.00000 0.00013 0.00014 5.24510 R10 4.64625 -0.00003 0.00000 -0.00568 -0.00568 4.64057 R11 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R12 2.62541 -0.00006 0.00000 0.00023 0.00023 2.62564 R13 5.05090 0.00014 0.00000 0.00455 0.00456 5.05546 R14 5.24311 0.00004 0.00000 0.00157 0.00157 5.24468 R15 5.05155 0.00013 0.00000 0.00420 0.00421 5.05576 R16 5.24584 0.00003 0.00000 -0.00020 -0.00020 5.24564 R17 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02998 R19 5.05153 0.00013 0.00000 0.00431 0.00431 5.05584 R20 3.81387 0.00007 0.00000 -0.00071 -0.00071 3.81316 R21 4.64658 -0.00003 0.00000 -0.00587 -0.00587 4.64071 R22 4.52009 -0.00003 0.00000 -0.00406 -0.00406 4.51603 R23 4.64688 -0.00003 0.00000 -0.00600 -0.00600 4.64087 R24 5.24474 0.00004 0.00000 0.00090 0.00090 5.24563 R25 4.51913 -0.00002 0.00000 -0.00313 -0.00314 4.51599 R26 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R27 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R28 2.62538 -0.00006 0.00000 0.00025 0.00025 2.62563 R29 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R30 2.62545 -0.00006 0.00000 0.00020 0.00020 2.62565 R31 2.03316 0.00007 0.00000 0.00015 0.00016 2.03332 R32 2.03019 -0.00003 0.00000 -0.00023 -0.00023 2.02997 A1 1.98627 0.00000 0.00000 0.00001 0.00000 1.98628 A2 2.07469 0.00007 0.00000 -0.00008 -0.00008 2.07461 A3 2.14301 -0.00005 0.00000 -0.00156 -0.00156 2.14145 A4 1.43718 -0.00006 0.00000 -0.00162 -0.00162 1.43556 A5 2.07511 -0.00003 0.00000 0.00139 0.00139 2.07651 A6 1.49583 -0.00007 0.00000 -0.00231 -0.00231 1.49352 A7 1.52545 -0.00010 0.00000 -0.00464 -0.00464 1.52080 A8 2.29282 -0.00012 0.00000 -0.00385 -0.00385 2.28897 A9 2.21944 0.00009 0.00000 0.00354 0.00355 2.22299 A10 1.45918 0.00012 0.00000 0.00318 0.00319 1.46237 A11 0.76049 0.00001 0.00000 0.00080 0.00080 0.76128 A12 0.86034 -0.00002 0.00000 -0.00035 -0.00035 0.85999 A13 0.85171 -0.00002 0.00000 0.00037 0.00037 0.85209 A14 2.06118 0.00006 0.00000 0.00099 0.00099 2.06218 A15 2.10615 -0.00014 0.00000 -0.00289 -0.00289 2.10326 A16 1.68241 -0.00012 0.00000 -0.00319 -0.00319 1.67922 A17 1.86950 -0.00010 0.00000 -0.00318 -0.00319 1.86631 A18 2.06117 0.00006 0.00000 0.00111 0.00111 2.06227 A19 1.90576 0.00005 0.00000 0.00220 0.00220 1.90796 A20 1.51086 0.00006 0.00000 0.00244 0.00244 1.51330 A21 1.90610 0.00005 0.00000 0.00215 0.00215 1.90825 A22 1.51137 0.00006 0.00000 0.00228 0.00229 1.51365 A23 1.68254 -0.00012 0.00000 -0.00319 -0.00319 1.67935 A24 1.86951 -0.00010 0.00000 -0.00323 -0.00323 1.86628 A25 0.93721 -0.00009 0.00000 -0.00162 -0.00162 0.93559 A26 1.03987 -0.00007 0.00000 -0.00143 -0.00143 1.03844 A27 1.04002 -0.00008 0.00000 -0.00155 -0.00155 1.03847 A28 0.95882 -0.00006 0.00000 -0.00137 -0.00137 0.95745 A29 2.07513 -0.00003 0.00000 0.00131 0.00132 2.07645 A30 2.07478 0.00005 0.00000 -0.00016 -0.00016 2.07461 A31 1.45906 0.00012 0.00000 0.00319 0.00319 1.46225 A32 2.21977 0.00009 0.00000 0.00339 0.00339 2.22316 A33 1.98624 0.00001 0.00000 0.00003 0.00002 1.98626 A34 2.29312 -0.00012 0.00000 -0.00402 -0.00403 2.28909 A35 1.52614 -0.00010 0.00000 -0.00492 -0.00492 1.52122 A36 1.49591 -0.00008 0.00000 -0.00248 -0.00248 1.49343 A37 1.43595 -0.00005 0.00000 -0.00089 -0.00089 1.43506 A38 2.14197 -0.00004 0.00000 -0.00080 -0.00080 2.14117 A39 0.85165 -0.00002 0.00000 0.00040 0.00040 0.85205 A40 0.86022 -0.00001 0.00000 -0.00026 -0.00026 0.85996 A41 0.76044 0.00001 0.00000 0.00087 0.00087 0.76132 A42 0.76045 0.00001 0.00000 0.00085 0.00085 0.76130 A43 0.86026 -0.00001 0.00000 -0.00028 -0.00029 0.85997 A44 2.14198 -0.00004 0.00000 -0.00076 -0.00076 2.14122 A45 1.49637 -0.00008 0.00000 -0.00260 -0.00260 1.49377 A46 0.85177 -0.00002 0.00000 0.00035 0.00035 0.85212 A47 1.43628 -0.00005 0.00000 -0.00094 -0.00094 1.43534 A48 1.52575 -0.00010 0.00000 -0.00476 -0.00476 1.52099 A49 2.21970 0.00009 0.00000 0.00338 0.00338 2.22308 A50 2.29327 -0.00012 0.00000 -0.00405 -0.00406 2.28921 A51 1.45929 0.00011 0.00000 0.00309 0.00310 1.46239 A52 1.98621 0.00001 0.00000 0.00003 0.00002 1.98624 A53 2.07478 0.00005 0.00000 -0.00017 -0.00017 2.07461 A54 2.07523 -0.00003 0.00000 0.00126 0.00127 2.07650 A55 0.93718 -0.00009 0.00000 -0.00161 -0.00161 0.93557 A56 1.03991 -0.00008 0.00000 -0.00150 -0.00150 1.03841 A57 1.90592 0.00005 0.00000 0.00221 0.00221 1.90813 A58 1.68254 -0.00012 0.00000 -0.00323 -0.00323 1.67932 A59 1.03985 -0.00007 0.00000 -0.00143 -0.00143 1.03842 A60 0.95873 -0.00006 0.00000 -0.00134 -0.00134 0.95738 A61 1.51115 0.00006 0.00000 0.00236 0.00236 1.51351 A62 1.86936 -0.00010 0.00000 -0.00315 -0.00315 1.86621 A63 1.68229 -0.00012 0.00000 -0.00309 -0.00309 1.67920 A64 1.90635 0.00005 0.00000 0.00203 0.00203 1.90838 A65 1.86944 -0.00010 0.00000 -0.00317 -0.00318 1.86626 A66 1.51155 0.00006 0.00000 0.00223 0.00223 1.51378 A67 2.06114 0.00006 0.00000 0.00109 0.00109 2.06224 A68 2.10615 -0.00014 0.00000 -0.00288 -0.00288 2.10327 A69 2.06125 0.00006 0.00000 0.00099 0.00099 2.06224 A70 0.85165 -0.00002 0.00000 0.00040 0.00040 0.85205 A71 0.86030 -0.00002 0.00000 -0.00033 -0.00033 0.85997 A72 1.45905 0.00012 0.00000 0.00323 0.00323 1.46228 A73 2.29291 -0.00012 0.00000 -0.00390 -0.00391 2.28900 A74 0.76049 0.00001 0.00000 0.00082 0.00082 0.76130 A75 2.21970 0.00009 0.00000 0.00347 0.00347 2.22317 A76 1.52599 -0.00010 0.00000 -0.00485 -0.00485 1.52113 A77 1.43655 -0.00006 0.00000 -0.00146 -0.00145 1.43510 A78 1.49561 -0.00007 0.00000 -0.00228 -0.00228 1.49333 A79 2.14268 -0.00005 0.00000 -0.00147 -0.00147 2.14121 A80 2.07500 -0.00003 0.00000 0.00143 0.00144 2.07644 A81 2.07471 0.00007 0.00000 -0.00007 -0.00007 2.07464 A82 1.98626 0.00000 0.00000 0.00003 0.00002 1.98627 D1 -2.87352 0.00001 0.00000 0.00057 0.00057 -2.87295 D2 0.62383 0.00006 0.00000 0.00280 0.00279 0.62662 D3 1.38863 0.00001 0.00000 -0.00032 -0.00032 1.38830 D4 1.74479 -0.00003 0.00000 -0.00071 -0.00070 1.74409 D5 -0.32223 0.00008 0.00000 0.00296 0.00296 -0.31927 D6 -3.10807 0.00012 0.00000 0.00519 0.00518 -3.10289 D7 -2.34327 0.00007 0.00000 0.00207 0.00207 -2.34121 D8 -1.98711 0.00004 0.00000 0.00169 0.00168 -1.98542 D9 1.60979 -0.00002 0.00000 0.00037 0.00037 1.61016 D10 -1.17605 0.00002 0.00000 0.00261 0.00260 -1.17345 D11 -0.41125 -0.00003 0.00000 -0.00051 -0.00052 -0.41177 D12 -0.05509 -0.00006 0.00000 -0.00090 -0.00090 -0.05599 D13 2.02083 0.00001 0.00000 0.00096 0.00096 2.02178 D14 -0.76501 0.00005 0.00000 0.00319 0.00319 -0.76183 D15 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D16 0.35595 -0.00003 0.00000 -0.00031 -0.00031 0.35564 D17 2.54648 0.00004 0.00000 0.00286 0.00285 2.54934 D18 3.00508 0.00005 0.00000 0.00307 0.00307 3.00815 D19 -1.98815 0.00005 0.00000 0.00355 0.00355 -1.98461 D20 2.15263 0.00002 0.00000 0.00322 0.00322 2.15585 D21 0.39427 0.00002 0.00000 -0.00050 -0.00050 0.39378 D22 0.85288 0.00002 0.00000 -0.00028 -0.00028 0.85259 D23 2.14282 0.00003 0.00000 0.00019 0.00019 2.14302 D24 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00029 D25 2.07151 -0.00003 0.00000 -0.00084 -0.00084 2.07067 D26 2.53012 -0.00002 0.00000 -0.00063 -0.00062 2.52949 D27 -2.46312 -0.00002 0.00000 -0.00015 -0.00015 -2.46327 D28 1.67766 -0.00005 0.00000 -0.00048 -0.00048 1.67719 D29 3.09891 0.00001 0.00000 0.00028 0.00029 3.09919 D30 -2.72567 0.00002 0.00000 0.00050 0.00050 -2.72517 D31 -1.43573 0.00002 0.00000 0.00097 0.00098 -1.43475 D32 2.70506 -0.00001 0.00000 0.00064 0.00065 2.70570 D33 2.02739 0.00005 0.00000 0.00195 0.00195 2.02933 D34 3.10830 -0.00013 0.00000 -0.00543 -0.00542 3.10288 D35 -0.62348 -0.00006 0.00000 -0.00328 -0.00327 -0.62675 D36 0.76496 -0.00005 0.00000 -0.00319 -0.00318 0.76178 D37 1.17492 -0.00002 0.00000 -0.00221 -0.00220 1.17272 D38 0.32246 -0.00009 0.00000 -0.00317 -0.00317 0.31929 D39 2.87387 -0.00002 0.00000 -0.00102 -0.00102 2.87284 D40 -2.02088 -0.00001 0.00000 -0.00093 -0.00094 -2.02181 D41 -1.61092 0.00002 0.00000 0.00005 0.00005 -1.61087 D42 2.34317 -0.00008 0.00000 -0.00219 -0.00218 2.34099 D43 -1.38861 -0.00001 0.00000 -0.00004 -0.00004 -1.38864 D44 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00011 D45 0.40980 0.00003 0.00000 0.00103 0.00103 0.41083 D46 1.98674 -0.00005 0.00000 -0.00170 -0.00170 1.98504 D47 -1.74504 0.00002 0.00000 0.00045 0.00045 -1.74459 D48 -0.35660 0.00003 0.00000 0.00054 0.00054 -0.35606 D49 0.05336 0.00006 0.00000 0.00152 0.00152 0.05488 D50 -2.46307 -0.00002 0.00000 -0.00020 -0.00020 -2.46327 D51 -1.43571 0.00002 0.00000 0.00098 0.00098 -1.43474 D52 -1.98793 0.00005 0.00000 0.00337 0.00337 -1.98457 D53 2.14257 0.00003 0.00000 0.00037 0.00037 2.14294 D54 1.67786 -0.00005 0.00000 -0.00067 -0.00067 1.67720 D55 2.70522 -0.00001 0.00000 0.00051 0.00051 2.70573 D56 2.15300 0.00002 0.00000 0.00290 0.00290 2.15590 D57 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D58 2.07176 -0.00003 0.00000 -0.00105 -0.00105 2.07071 D59 3.09912 0.00001 0.00000 0.00013 0.00013 3.09925 D60 2.54690 0.00004 0.00000 0.00252 0.00252 2.54942 D61 0.39422 0.00002 0.00000 -0.00048 -0.00048 0.39374 D62 2.53030 -0.00002 0.00000 -0.00079 -0.00079 2.52952 D63 -2.72552 0.00002 0.00000 0.00039 0.00039 -2.72513 D64 3.00544 0.00005 0.00000 0.00278 0.00278 3.00822 D65 0.85276 0.00002 0.00000 -0.00022 -0.00022 0.85254 D66 0.90355 -0.00003 0.00000 -0.00098 -0.00098 0.90257 D67 -2.70531 0.00001 0.00000 -0.00056 -0.00057 -2.70587 D68 -1.67786 0.00005 0.00000 0.00056 0.00056 -1.67730 D69 0.00042 0.00000 0.00000 -0.00014 -0.00014 0.00029 D70 -2.15153 -0.00003 0.00000 -0.00358 -0.00357 -2.15510 D71 1.43555 -0.00002 0.00000 -0.00089 -0.00089 1.43466 D72 2.46300 0.00002 0.00000 0.00023 0.00023 2.46323 D73 -2.14191 -0.00003 0.00000 -0.00046 -0.00046 -2.14237 D74 1.98933 -0.00005 0.00000 -0.00390 -0.00390 1.98543 D75 -3.09995 -0.00001 0.00000 0.00005 0.00005 -3.09990 D76 -2.07250 0.00003 0.00000 0.00117 0.00117 -2.07133 D77 -0.39422 -0.00002 0.00000 0.00047 0.00048 -0.39374 D78 -2.54617 -0.00004 0.00000 -0.00297 -0.00296 -2.54913 D79 2.72455 -0.00002 0.00000 -0.00013 -0.00013 2.72442 D80 -2.53119 0.00002 0.00000 0.00099 0.00099 -2.53020 D81 -0.85291 -0.00002 0.00000 0.00030 0.00030 -0.85261 D82 -3.00486 -0.00005 0.00000 -0.00314 -0.00314 -3.00800 D83 -0.39428 -0.00002 0.00000 0.00050 0.00050 -0.39378 D84 -0.85290 -0.00002 0.00000 0.00026 0.00027 -0.85263 D85 0.00032 0.00000 0.00000 -0.00010 -0.00010 0.00022 D86 -2.14199 -0.00003 0.00000 -0.00054 -0.00054 -2.14253 D87 -2.54652 -0.00004 0.00000 -0.00268 -0.00267 -2.54920 D88 -3.00514 -0.00005 0.00000 -0.00291 -0.00291 -3.00805 D89 -2.15193 -0.00002 0.00000 -0.00328 -0.00327 -2.15520 D90 1.98895 -0.00005 0.00000 -0.00372 -0.00371 1.98524 D91 -3.10016 -0.00001 0.00000 0.00019 0.00019 -3.09997 D92 2.72441 -0.00001 0.00000 -0.00004 -0.00005 2.72436 D93 -2.70556 0.00001 0.00000 -0.00041 -0.00041 -2.70597 D94 1.43531 -0.00002 0.00000 -0.00085 -0.00085 1.43446 D95 -2.07273 0.00003 0.00000 0.00136 0.00136 -2.07138 D96 -2.53135 0.00002 0.00000 0.00112 0.00112 -2.53023 D97 -1.67813 0.00005 0.00000 0.00076 0.00076 -1.67738 D98 2.46274 0.00002 0.00000 0.00032 0.00032 2.46306 D99 2.02652 0.00005 0.00000 0.00223 0.00223 2.02875 D100 0.90423 -0.00003 0.00000 -0.00119 -0.00119 0.90305 D101 -0.41106 -0.00003 0.00000 -0.00063 -0.00064 -0.41169 D102 -0.05485 -0.00006 0.00000 -0.00104 -0.00104 -0.05589 D103 1.61019 -0.00002 0.00000 0.00021 0.00021 1.61040 D104 -1.17578 0.00002 0.00000 0.00247 0.00246 -1.17331 D105 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00011 D106 0.35604 -0.00003 0.00000 -0.00036 -0.00035 0.35568 D107 2.02108 0.00001 0.00000 0.00089 0.00090 2.02198 D108 -0.76489 0.00005 0.00000 0.00315 0.00315 -0.76174 D109 1.38778 0.00001 0.00000 0.00035 0.00035 1.38813 D110 1.74398 -0.00002 0.00000 -0.00006 -0.00006 1.74392 D111 -2.87416 0.00002 0.00000 0.00119 0.00119 -2.87297 D112 0.62306 0.00006 0.00000 0.00345 0.00345 0.62650 D113 -2.34388 0.00008 0.00000 0.00240 0.00240 -2.34148 D114 -1.98767 0.00005 0.00000 0.00199 0.00199 -1.98568 D115 -0.32263 0.00009 0.00000 0.00325 0.00324 -0.31939 D116 -3.10860 0.00013 0.00000 0.00550 0.00550 -3.10310 D117 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D118 0.40985 0.00003 0.00000 0.00097 0.00097 0.41083 D119 2.34280 -0.00007 0.00000 -0.00195 -0.00195 2.34086 D120 -1.38931 -0.00001 0.00000 0.00058 0.00058 -1.38874 D121 -0.35660 0.00003 0.00000 0.00052 0.00052 -0.35608 D122 0.05347 0.00006 0.00000 0.00142 0.00142 0.05489 D123 1.98642 -0.00004 0.00000 -0.00150 -0.00150 1.98492 D124 -1.74569 0.00003 0.00000 0.00103 0.00102 -1.74467 D125 0.76479 -0.00005 0.00000 -0.00310 -0.00310 0.76169 D126 1.17486 -0.00002 0.00000 -0.00220 -0.00220 1.17267 D127 3.10781 -0.00013 0.00000 -0.00512 -0.00511 3.10270 D128 -0.62430 -0.00006 0.00000 -0.00260 -0.00259 -0.62690 D129 -2.02116 -0.00001 0.00000 -0.00086 -0.00086 -2.02202 D130 -1.61108 0.00002 0.00000 0.00004 0.00004 -1.61105 D131 0.32187 -0.00008 0.00000 -0.00288 -0.00288 0.31899 D132 2.87293 -0.00001 0.00000 -0.00036 -0.00036 2.87258 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008631 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-1.317330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980501 -1.206774 -0.235421 2 1 0 0.849158 -1.278725 -1.299143 3 1 0 1.295004 -2.126250 0.226522 4 6 0 1.405699 -0.000737 0.307882 5 1 0 1.774040 -0.001138 1.318748 6 6 0 0.981766 1.205918 -0.235050 7 1 0 1.297267 2.124886 0.227222 8 1 0 0.850608 1.278378 -1.298768 9 6 0 -0.981642 -1.205826 0.235394 10 1 0 -0.850170 -1.277915 1.299102 11 1 0 -1.297259 -2.124973 -0.226440 12 6 0 -1.405697 0.000650 -0.307830 13 1 0 -1.774225 0.000692 -1.318626 14 6 0 -0.980533 1.206875 0.235104 15 1 0 -1.295037 2.126158 -0.227225 16 1 0 -0.849338 1.279239 1.298816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074212 0.000000 3 H 1.075983 1.801314 0.000000 4 C 1.389423 2.127327 2.129948 0.000000 5 H 2.121015 3.056303 2.436910 1.075883 0.000000 6 C 2.412692 2.706165 3.378536 1.389428 2.121077 7 H 3.378511 3.757015 4.251136 2.129915 2.436949 8 H 2.706207 2.557103 3.757058 2.127342 3.056350 9 C 2.017838 2.389968 2.455682 2.675236 3.196671 10 H 2.389807 3.104608 2.543987 2.775363 2.918393 11 H 2.455882 2.544392 2.631541 3.479060 4.041182 12 C 2.675267 2.775585 3.478939 2.878029 3.571622 13 H 3.196845 2.918805 4.041229 3.571756 4.421077 14 C 3.145274 3.446722 4.035823 2.675392 3.197069 15 H 4.035663 4.164110 4.999717 3.479080 4.041615 16 H 3.447093 4.022121 4.164777 2.775874 2.919225 6 7 8 9 10 6 C 0.000000 7 H 1.075982 0.000000 8 H 1.074220 1.801311 0.000000 9 C 3.145281 4.035731 3.447036 0.000000 10 H 3.446598 4.164068 4.021965 1.074224 0.000000 11 H 4.035946 4.999867 4.164855 1.075982 1.801298 12 C 2.675434 3.479177 2.775870 1.389424 2.127338 13 H 3.197217 4.041770 2.919353 2.121049 3.056340 14 C 2.017836 2.455845 2.389760 2.412701 2.706153 15 H 2.455756 2.631837 2.543762 3.378512 3.757032 16 H 2.389783 2.543884 3.104393 2.706273 2.557154 11 12 13 14 15 11 H 0.000000 12 C 2.129942 0.000000 13 H 2.436969 1.075882 0.000000 14 C 3.378543 1.389433 2.121062 0.000000 15 H 4.251131 2.129913 2.436880 1.075984 0.000000 16 H 3.757086 2.127355 3.056322 1.074212 1.801311 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 0.975558 -1.206414 -0.256889 2 1 0 0.820943 -1.278422 -1.317475 3 1 0 1.300478 -2.125764 0.198042 4 6 0 1.412100 -0.000208 0.276961 5 1 0 1.802525 -0.000460 1.279503 6 6 0 0.975890 1.206278 -0.256538 7 1 0 1.301095 2.125372 0.198704 8 1 0 0.821403 1.278681 -1.317123 9 6 0 -0.975785 -1.206229 0.256851 10 1 0 -0.820985 -1.278261 1.317419 11 1 0 -1.301098 -2.125502 -0.197952 12 6 0 -1.412124 0.000078 -0.276938 13 1 0 -1.802735 -0.000030 -1.279407 14 6 0 -0.975625 1.206472 0.256544 15 1 0 -1.300553 2.125629 -0.198773 16 1 0 -0.821158 1.278893 1.317122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903413 4.0397663 2.4734846 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8177719838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320300 A.U. after 9 cycles Convg = 0.3660D-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 0.000182531 0.000077356 -0.000137708 2 1 0.000083095 -0.000002222 -0.000049354 3 1 -0.000055847 -0.000037130 0.000019462 4 6 -0.000154492 -0.000005154 0.000139727 5 1 0.000142712 0.000006660 -0.000052333 6 6 0.000187482 -0.000088902 -0.000155253 7 1 -0.000067585 0.000041892 0.000021273 8 1 0.000093764 -0.000001804 -0.000045806 9 6 -0.000188494 0.000085674 0.000151168 10 1 -0.000093568 0.000000788 0.000042762 11 1 0.000068853 -0.000039586 -0.000027497 12 6 0.000153042 0.000006956 -0.000135956 13 1 -0.000137297 -0.000000625 0.000050373 14 6 -0.000184300 -0.000082072 0.000144272 15 1 0.000058571 0.000040205 -0.000015917 16 1 -0.000088466 -0.000002036 0.000050789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188494 RMS 0.000096590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054683 RMS 0.000015053 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00892 0.01740 0.01847 0.01997 Eigenvalues --- 0.02056 0.02415 0.03237 0.03706 0.03927 Eigenvalues --- 0.04030 0.04157 0.04188 0.04491 0.04945 Eigenvalues --- 0.04963 0.05172 0.05272 0.05790 0.05983 Eigenvalues --- 0.06116 0.06819 0.06850 0.09627 0.10153 Eigenvalues --- 0.10211 0.10577 0.11425 0.24780 0.24884 Eigenvalues --- 0.25048 0.25909 0.26963 0.27541 0.27749 Eigenvalues --- 0.28219 0.31670 0.32340 0.32412 0.33062 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 0.31434 -0.31385 0.23630 -0.23574 0.23572 R21 R5 R25 R8 R22 1 -0.23518 0.16384 -0.16329 0.16085 -0.16014 RFO step: Lambda0=1.574501987D-11 Lambda=-2.60672150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038408 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R2 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 R3 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R4 3.81316 0.00004 0.00000 0.00397 0.00397 3.81713 R5 4.51608 0.00005 0.00000 0.00320 0.00320 4.51928 R6 4.64095 0.00001 0.00000 0.00212 0.00212 4.64307 R7 5.05552 0.00001 0.00000 0.00259 0.00259 5.05811 R8 4.51638 0.00005 0.00000 0.00303 0.00303 4.51941 R9 5.24510 0.00002 0.00000 0.00184 0.00184 5.24694 R10 4.64057 0.00001 0.00000 0.00223 0.00223 4.64280 R11 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03312 R12 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R13 5.05546 0.00001 0.00000 0.00261 0.00261 5.05808 R14 5.24468 0.00002 0.00000 0.00210 0.00210 5.24678 R15 5.05576 0.00001 0.00000 0.00255 0.00255 5.05831 R16 5.24564 0.00002 0.00000 0.00174 0.00174 5.24738 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R19 5.05584 0.00001 0.00000 0.00255 0.00255 5.05839 R20 3.81316 0.00004 0.00000 0.00395 0.00395 3.81711 R21 4.64071 0.00001 0.00000 0.00219 0.00219 4.64289 R22 4.51603 0.00005 0.00000 0.00306 0.00306 4.51910 R23 4.64087 0.00001 0.00000 0.00211 0.00211 4.64298 R24 5.24563 0.00002 0.00000 0.00194 0.00194 5.24758 R25 4.51599 0.00005 0.00000 0.00319 0.00319 4.51918 R26 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R27 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R28 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R30 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R31 2.03332 0.00002 0.00000 0.00000 0.00001 2.03332 R32 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 A1 1.98628 0.00000 0.00000 0.00023 0.00023 1.98650 A2 2.07461 0.00000 0.00000 0.00015 0.00015 2.07476 A3 2.14145 0.00000 0.00000 -0.00063 -0.00063 2.14083 A4 1.43556 0.00001 0.00000 -0.00012 -0.00012 1.43545 A5 2.07651 0.00000 0.00000 0.00045 0.00045 2.07695 A6 1.49352 -0.00001 0.00000 -0.00047 -0.00047 1.49304 A7 1.52080 -0.00002 0.00000 -0.00080 -0.00080 1.52000 A8 2.28897 -0.00002 0.00000 -0.00112 -0.00112 2.28785 A9 2.22299 0.00000 0.00000 -0.00048 -0.00048 2.22251 A10 1.46237 0.00000 0.00000 -0.00003 -0.00003 1.46234 A11 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76088 A12 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A13 0.85209 0.00000 0.00000 -0.00038 -0.00038 0.85171 A14 2.06218 0.00001 0.00000 0.00024 0.00024 2.06242 A15 2.10326 -0.00001 0.00000 -0.00001 -0.00001 2.10325 A16 1.67922 0.00000 0.00000 0.00003 0.00003 1.67925 A17 1.86631 -0.00001 0.00000 0.00002 0.00002 1.86633 A18 2.06227 0.00001 0.00000 0.00021 0.00021 2.06248 A19 1.90796 0.00001 0.00000 0.00041 0.00041 1.90837 A20 1.51330 0.00002 0.00000 0.00059 0.00059 1.51389 A21 1.90825 0.00001 0.00000 0.00036 0.00036 1.90861 A22 1.51365 0.00002 0.00000 0.00052 0.00052 1.51417 A23 1.67935 0.00000 0.00000 0.00001 0.00001 1.67936 A24 1.86628 -0.00001 0.00000 0.00003 0.00003 1.86631 A25 0.93559 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A26 1.03844 -0.00002 0.00000 -0.00063 -0.00063 1.03781 A27 1.03847 -0.00002 0.00000 -0.00063 -0.00063 1.03784 A28 0.95745 -0.00002 0.00000 -0.00059 -0.00059 0.95686 A29 2.07645 0.00000 0.00000 0.00043 0.00043 2.07687 A30 2.07461 0.00000 0.00000 0.00019 0.00019 2.07480 A31 1.46225 0.00000 0.00000 -0.00001 -0.00001 1.46224 A32 2.22316 0.00000 0.00000 -0.00051 -0.00051 2.22265 A33 1.98626 0.00000 0.00000 0.00020 0.00020 1.98647 A34 2.28909 -0.00003 0.00000 -0.00118 -0.00118 2.28791 A35 1.52122 -0.00002 0.00000 -0.00090 -0.00090 1.52032 A36 1.49343 -0.00001 0.00000 -0.00050 -0.00050 1.49293 A37 1.43506 0.00001 0.00000 0.00002 0.00002 1.43508 A38 2.14117 0.00001 0.00000 -0.00049 -0.00049 2.14067 A39 0.85205 0.00000 0.00000 -0.00037 -0.00037 0.85168 A40 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A41 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A42 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76091 A43 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A44 2.14122 0.00001 0.00000 -0.00050 -0.00050 2.14072 A45 1.49377 -0.00001 0.00000 -0.00055 -0.00055 1.49323 A46 0.85212 0.00000 0.00000 -0.00038 -0.00038 0.85174 A47 1.43534 0.00001 0.00000 -0.00001 -0.00001 1.43533 A48 1.52099 -0.00002 0.00000 -0.00086 -0.00086 1.52013 A49 2.22308 0.00000 0.00000 -0.00050 -0.00050 2.22257 A50 2.28921 -0.00003 0.00000 -0.00119 -0.00119 2.28802 A51 1.46239 0.00000 0.00000 -0.00004 -0.00004 1.46235 A52 1.98624 0.00000 0.00000 0.00021 0.00021 1.98644 A53 2.07461 0.00000 0.00000 0.00019 0.00019 2.07480 A54 2.07650 0.00000 0.00000 0.00042 0.00042 2.07692 A55 0.93557 -0.00001 0.00000 -0.00059 -0.00059 0.93498 A56 1.03841 -0.00002 0.00000 -0.00062 -0.00062 1.03779 A57 1.90813 0.00001 0.00000 0.00039 0.00039 1.90852 A58 1.67932 0.00000 0.00000 0.00001 0.00001 1.67933 A59 1.03842 -0.00001 0.00000 -0.00063 -0.00063 1.03779 A60 0.95738 -0.00002 0.00000 -0.00058 -0.00058 0.95681 A61 1.51351 0.00001 0.00000 0.00055 0.00055 1.51405 A62 1.86621 0.00000 0.00000 0.00003 0.00003 1.86624 A63 1.67920 0.00000 0.00000 0.00004 0.00004 1.67924 A64 1.90838 0.00001 0.00000 0.00035 0.00035 1.90873 A65 1.86626 -0.00001 0.00000 0.00004 0.00004 1.86630 A66 1.51378 0.00002 0.00000 0.00052 0.00052 1.51430 A67 2.06224 0.00001 0.00000 0.00022 0.00022 2.06246 A68 2.10327 -0.00001 0.00000 -0.00001 -0.00001 2.10325 A69 2.06224 0.00001 0.00000 0.00023 0.00023 2.06247 A70 0.85205 0.00000 0.00000 -0.00037 -0.00037 0.85168 A71 0.85997 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A72 1.46228 0.00000 0.00000 -0.00001 -0.00001 1.46226 A73 2.28900 -0.00002 0.00000 -0.00113 -0.00113 2.28787 A74 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76091 A75 2.22317 0.00000 0.00000 -0.00050 -0.00050 2.22267 A76 1.52113 -0.00002 0.00000 -0.00086 -0.00086 1.52027 A77 1.43510 0.00001 0.00000 -0.00005 -0.00005 1.43505 A78 1.49333 -0.00001 0.00000 -0.00045 -0.00045 1.49288 A79 2.14121 0.00000 0.00000 -0.00059 -0.00059 2.14062 A80 2.07644 0.00000 0.00000 0.00046 0.00046 2.07689 A81 2.07464 0.00000 0.00000 0.00015 0.00015 2.07479 A82 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 D1 -2.87295 0.00003 0.00000 0.00019 0.00019 -2.87276 D2 0.62662 -0.00001 0.00000 -0.00122 -0.00122 0.62540 D3 1.38830 0.00001 0.00000 -0.00036 -0.00036 1.38795 D4 1.74409 0.00001 0.00000 -0.00052 -0.00052 1.74356 D5 -0.31927 0.00004 0.00000 0.00177 0.00177 -0.31751 D6 -3.10289 0.00001 0.00000 0.00036 0.00036 -3.10253 D7 -2.34121 0.00002 0.00000 0.00122 0.00122 -2.33999 D8 -1.98542 0.00002 0.00000 0.00105 0.00105 -1.98437 D9 1.61016 0.00001 0.00000 0.00058 0.00058 1.61074 D10 -1.17345 -0.00002 0.00000 -0.00083 -0.00083 -1.17428 D11 -0.41177 -0.00001 0.00000 0.00003 0.00003 -0.41174 D12 -0.05599 -0.00001 0.00000 -0.00014 -0.00014 -0.05612 D13 2.02178 0.00002 0.00000 0.00057 0.00057 2.02235 D14 -0.76183 -0.00001 0.00000 -0.00084 -0.00084 -0.76267 D15 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D16 0.35564 0.00000 0.00000 -0.00014 -0.00014 0.35549 D17 2.54934 0.00001 0.00000 0.00040 0.00040 2.54974 D18 3.00815 0.00001 0.00000 0.00040 0.00040 3.00855 D19 -1.98461 0.00001 0.00000 0.00045 0.00045 -1.98416 D20 2.15585 0.00000 0.00000 0.00005 0.00005 2.15590 D21 0.39378 0.00001 0.00000 0.00031 0.00031 0.39409 D22 0.85259 0.00001 0.00000 0.00030 0.00030 0.85290 D23 2.14302 0.00001 0.00000 0.00036 0.00036 2.14337 D24 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00024 D25 2.07067 0.00000 0.00000 0.00011 0.00011 2.07078 D26 2.52949 0.00000 0.00000 0.00010 0.00010 2.52959 D27 -2.46327 0.00000 0.00000 0.00016 0.00016 -2.46311 D28 1.67719 -0.00001 0.00000 -0.00024 -0.00024 1.67694 D29 3.09919 0.00000 0.00000 -0.00001 -0.00001 3.09919 D30 -2.72517 0.00000 0.00000 -0.00001 -0.00001 -2.72519 D31 -1.43475 0.00001 0.00000 0.00004 0.00004 -1.43471 D32 2.70570 -0.00001 0.00000 -0.00036 -0.00036 2.70535 D33 2.02933 0.00001 0.00000 0.00010 0.00010 2.02944 D34 3.10288 -0.00001 0.00000 -0.00042 -0.00042 3.10246 D35 -0.62675 0.00000 0.00000 0.00114 0.00114 -0.62561 D36 0.76178 0.00001 0.00000 0.00085 0.00085 0.76263 D37 1.17272 0.00002 0.00000 0.00097 0.00097 1.17369 D38 0.31929 -0.00004 0.00000 -0.00183 -0.00183 0.31746 D39 2.87284 -0.00003 0.00000 -0.00027 -0.00027 2.87257 D40 -2.02181 -0.00002 0.00000 -0.00057 -0.00057 -2.02238 D41 -1.61087 -0.00001 0.00000 -0.00045 -0.00045 -1.61131 D42 2.34099 -0.00003 0.00000 -0.00125 -0.00125 2.33974 D43 -1.38864 -0.00001 0.00000 0.00031 0.00031 -1.38833 D44 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D45 0.41083 0.00001 0.00000 0.00014 0.00014 0.41097 D46 1.98504 -0.00002 0.00000 -0.00104 -0.00104 1.98400 D47 -1.74459 -0.00001 0.00000 0.00052 0.00052 -1.74407 D48 -0.35606 0.00000 0.00000 0.00022 0.00022 -0.35584 D49 0.05488 0.00001 0.00000 0.00035 0.00035 0.05523 D50 -2.46327 0.00000 0.00000 0.00010 0.00010 -2.46317 D51 -1.43474 0.00000 0.00000 0.00000 0.00000 -1.43474 D52 -1.98457 0.00001 0.00000 0.00037 0.00037 -1.98420 D53 2.14294 0.00001 0.00000 0.00036 0.00036 2.14329 D54 1.67720 -0.00001 0.00000 -0.00029 -0.00029 1.67690 D55 2.70573 -0.00001 0.00000 -0.00039 -0.00039 2.70534 D56 2.15590 0.00000 0.00000 -0.00002 -0.00002 2.15588 D57 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D58 2.07071 0.00000 0.00000 0.00006 0.00006 2.07077 D59 3.09925 0.00000 0.00000 -0.00004 -0.00004 3.09921 D60 2.54942 0.00001 0.00000 0.00033 0.00033 2.54975 D61 0.39374 0.00001 0.00000 0.00032 0.00032 0.39405 D62 2.52952 0.00000 0.00000 0.00007 0.00007 2.52958 D63 -2.72513 0.00000 0.00000 -0.00003 -0.00003 -2.72517 D64 3.00822 0.00001 0.00000 0.00034 0.00034 3.00856 D65 0.85254 0.00001 0.00000 0.00033 0.00033 0.85287 D66 0.90257 -0.00001 0.00000 0.00030 0.00030 0.90286 D67 -2.70587 0.00001 0.00000 0.00038 0.00038 -2.70549 D68 -1.67730 0.00001 0.00000 0.00026 0.00026 -1.67704 D69 0.00029 0.00000 0.00000 -0.00004 -0.00004 0.00024 D70 -2.15510 0.00000 0.00000 -0.00016 -0.00016 -2.15526 D71 1.43466 -0.00001 0.00000 -0.00003 -0.00003 1.43463 D72 2.46323 0.00000 0.00000 -0.00015 -0.00015 2.46308 D73 -2.14237 -0.00002 0.00000 -0.00045 -0.00045 -2.14282 D74 1.98543 -0.00001 0.00000 -0.00057 -0.00057 1.98486 D75 -3.09990 0.00000 0.00000 0.00011 0.00011 -3.09979 D76 -2.07133 0.00000 0.00000 -0.00001 -0.00001 -2.07134 D77 -0.39374 -0.00001 0.00000 -0.00032 -0.00031 -0.39405 D78 -2.54913 -0.00001 0.00000 -0.00044 -0.00044 -2.54956 D79 2.72442 0.00000 0.00000 0.00013 0.00013 2.72454 D80 -2.53020 0.00000 0.00000 0.00001 0.00001 -2.53019 D81 -0.85261 -0.00001 0.00000 -0.00030 -0.00030 -0.85291 D82 -3.00800 -0.00001 0.00000 -0.00042 -0.00042 -3.00842 D83 -0.39378 -0.00001 0.00000 -0.00031 -0.00031 -0.39409 D84 -0.85263 -0.00001 0.00000 -0.00031 -0.00031 -0.85295 D85 0.00022 0.00000 0.00000 -0.00003 -0.00003 0.00019 D86 -2.14253 -0.00001 0.00000 -0.00042 -0.00042 -2.14295 D87 -2.54920 -0.00001 0.00000 -0.00036 -0.00036 -2.54956 D88 -3.00805 -0.00001 0.00000 -0.00037 -0.00037 -3.00842 D89 -2.15520 0.00000 0.00000 -0.00009 -0.00009 -2.15529 D90 1.98524 -0.00001 0.00000 -0.00048 -0.00048 1.98476 D91 -3.09997 0.00000 0.00000 0.00015 0.00015 -3.09982 D92 2.72436 0.00000 0.00000 0.00015 0.00015 2.72451 D93 -2.70597 0.00001 0.00000 0.00043 0.00043 -2.70554 D94 1.43446 0.00000 0.00000 0.00004 0.00004 1.43450 D95 -2.07138 0.00000 0.00000 0.00005 0.00005 -2.07133 D96 -2.53023 0.00000 0.00000 0.00004 0.00004 -2.53019 D97 -1.67738 0.00001 0.00000 0.00032 0.00032 -1.67705 D98 2.46306 0.00000 0.00000 -0.00007 -0.00007 2.46299 D99 2.02875 0.00001 0.00000 0.00019 0.00019 2.02894 D100 0.90305 -0.00001 0.00000 0.00022 0.00022 0.90327 D101 -0.41169 -0.00001 0.00000 -0.00001 -0.00001 -0.41170 D102 -0.05589 -0.00001 0.00000 -0.00019 -0.00019 -0.05608 D103 1.61040 0.00001 0.00000 0.00053 0.00053 1.61093 D104 -1.17331 -0.00002 0.00000 -0.00088 -0.00087 -1.17419 D105 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D106 0.35568 0.00000 0.00000 -0.00017 -0.00017 0.35552 D107 2.02198 0.00002 0.00000 0.00055 0.00055 2.02253 D108 -0.76174 -0.00002 0.00000 -0.00085 -0.00085 -0.76259 D109 1.38813 0.00001 0.00000 -0.00023 -0.00023 1.38790 D110 1.74392 0.00001 0.00000 -0.00041 -0.00041 1.74351 D111 -2.87297 0.00003 0.00000 0.00030 0.00030 -2.87266 D112 0.62650 0.00000 0.00000 -0.00110 -0.00110 0.62540 D113 -2.34148 0.00003 0.00000 0.00132 0.00132 -2.34016 D114 -1.98568 0.00002 0.00000 0.00114 0.00114 -1.98455 D115 -0.31939 0.00004 0.00000 0.00185 0.00185 -0.31754 D116 -3.10310 0.00001 0.00000 0.00045 0.00045 -3.10265 D117 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00013 D118 0.41083 0.00001 0.00000 0.00012 0.00012 0.41094 D119 2.34086 -0.00002 0.00000 -0.00117 -0.00117 2.33968 D120 -1.38874 -0.00001 0.00000 0.00043 0.00043 -1.38831 D121 -0.35608 0.00000 0.00000 0.00021 0.00021 -0.35587 D122 0.05489 0.00001 0.00000 0.00031 0.00031 0.05520 D123 1.98492 -0.00002 0.00000 -0.00098 -0.00098 1.98394 D124 -1.74467 -0.00001 0.00000 0.00062 0.00062 -1.74405 D125 0.76169 0.00001 0.00000 0.00086 0.00086 0.76256 D126 1.17267 0.00002 0.00000 0.00095 0.00095 1.17362 D127 3.10270 -0.00001 0.00000 -0.00033 -0.00033 3.10237 D128 -0.62690 0.00000 0.00000 0.00127 0.00127 -0.62563 D129 -2.02202 -0.00002 0.00000 -0.00054 -0.00054 -2.02256 D130 -1.61105 -0.00001 0.00000 -0.00044 -0.00044 -1.61149 D131 0.31899 -0.00004 0.00000 -0.00173 -0.00173 0.31725 D132 2.87258 -0.00003 0.00000 -0.00013 -0.00013 2.87244 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.303432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981528 -1.206683 -0.235599 2 1 0 0.849907 -1.278484 -1.299304 3 1 0 1.295141 -2.126391 0.226495 4 6 0 1.406255 -0.000724 0.307973 5 1 0 1.775056 -0.001077 1.318665 6 6 0 0.982786 1.205814 -0.235306 7 1 0 1.297353 2.125037 0.227107 8 1 0 0.851406 1.278116 -1.299012 9 6 0 -0.982680 -1.205728 0.235603 10 1 0 -0.851040 -1.277713 1.299302 11 1 0 -1.297352 -2.125103 -0.226437 12 6 0 -1.406251 0.000658 -0.307923 13 1 0 -1.775216 0.000708 -1.318555 14 6 0 -0.981548 1.206777 0.235336 15 1 0 -1.295156 2.126321 -0.227088 16 1 0 -0.850046 1.278928 1.299030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075986 1.801455 0.000000 4 C 1.389317 2.127330 2.130128 0.000000 5 H 2.121064 3.056376 2.437235 1.075878 0.000000 6 C 2.412498 2.705824 3.378523 1.389320 2.121109 7 H 3.378492 3.756873 4.251429 2.130084 2.437224 8 H 2.705920 2.556600 3.756958 2.127366 3.056419 9 C 2.019938 2.391571 2.456862 2.676618 3.198331 10 H 2.391500 3.105797 2.545047 2.776476 2.920027 11 H 2.457005 2.545296 2.631762 3.479666 4.042094 12 C 2.676638 2.776561 3.479577 2.879152 3.573025 13 H 3.198472 2.920270 4.042131 3.573143 4.422597 14 C 3.146464 3.447589 4.036508 2.676740 3.198652 15 H 4.036370 4.164570 5.000094 3.479688 4.042447 16 H 3.447900 4.022628 4.165136 2.776796 2.920609 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074225 1.801439 0.000000 9 C 3.146482 4.036412 3.447955 0.000000 10 H 3.447585 4.164601 4.022663 1.074228 0.000000 11 H 4.036597 5.000189 4.165270 1.075988 1.801428 12 C 2.676783 3.479758 2.776899 1.389316 2.127361 13 H 3.198794 4.042589 2.920838 2.121086 3.056409 14 C 2.019928 2.456962 2.391450 2.412505 2.705872 15 H 2.456912 2.631995 2.544838 3.378502 3.756934 16 H 2.391402 2.544846 3.105602 2.705917 2.556641 11 12 13 14 15 11 H 0.000000 12 C 2.130108 0.000000 13 H 2.437242 1.075877 0.000000 14 C 3.378519 1.389326 2.121105 0.000000 15 H 4.251425 2.130099 2.437210 1.075987 0.000000 16 H 3.756935 2.127354 3.056393 1.074218 1.801453 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 0.976527 -1.206415 -0.256874 2 1 0 0.821875 -1.278248 -1.317472 3 1 0 1.300365 -2.126032 0.198295 4 6 0 1.412594 -0.000333 0.277368 5 1 0 1.803241 -0.000583 1.279819 6 6 0 0.977079 1.206083 -0.256578 7 1 0 1.301336 2.125396 0.198910 8 1 0 0.822625 1.278352 -1.317182 9 6 0 -0.976994 -1.206042 0.256843 10 1 0 -0.822280 -1.277994 1.317434 11 1 0 -1.301347 -2.125507 -0.198270 12 6 0 -1.412615 0.000223 -0.277349 13 1 0 -1.803425 0.000170 -1.279735 14 6 0 -0.976579 1.206463 0.256581 15 1 0 -1.300419 2.125918 -0.198917 16 1 0 -0.822046 1.278647 1.317172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904753 4.0347463 2.4718384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7680259053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321995 A.U. after 8 cycles Convg = 0.2309D-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 0.000030861 0.000032174 -0.000063646 2 1 0.000049497 -0.000000860 -0.000026419 3 1 -0.000019168 -0.000010367 0.000005867 4 6 -0.000172252 -0.000006889 0.000095323 5 1 0.000092437 0.000004930 -0.000039463 6 6 0.000037804 -0.000032708 -0.000074131 7 1 -0.000027810 0.000013687 0.000005911 8 1 0.000053848 -0.000007180 -0.000023953 9 6 -0.000039942 0.000030556 0.000071196 10 1 -0.000052791 0.000006187 0.000020826 11 1 0.000029322 -0.000011719 -0.000011502 12 6 0.000170837 0.000007289 -0.000091890 13 1 -0.000087558 0.000000259 0.000037655 14 6 -0.000031190 -0.000035393 0.000068536 15 1 0.000020912 0.000012854 -0.000002420 16 1 -0.000054805 -0.000002820 0.000028110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172252 RMS 0.000054242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027545 RMS 0.000007879 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00799 0.01737 0.01743 0.01953 Eigenvalues --- 0.02046 0.02415 0.03239 0.03708 0.03885 Eigenvalues --- 0.04020 0.04158 0.04188 0.04467 0.04944 Eigenvalues --- 0.04962 0.05171 0.05288 0.05787 0.05981 Eigenvalues --- 0.06117 0.06818 0.06847 0.09626 0.10145 Eigenvalues --- 0.10211 0.10576 0.11428 0.24787 0.24889 Eigenvalues --- 0.25055 0.25908 0.26975 0.27554 0.27750 Eigenvalues --- 0.28228 0.31677 0.32346 0.32418 0.33068 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R23 R10 1 0.31409 -0.31404 0.23613 -0.23590 0.23555 R21 R5 R25 R8 R22 1 -0.23534 0.16371 -0.16340 0.16070 -0.16024 RFO step: Lambda0=3.478071997D-12 Lambda=-5.73799648D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017763 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R4 3.81713 0.00001 0.00000 0.00146 0.00146 3.81859 R5 4.51928 0.00002 0.00000 0.00162 0.00162 4.52090 R6 4.64307 0.00000 0.00000 0.00064 0.00064 4.64371 R7 5.05811 -0.00001 0.00000 0.00064 0.00064 5.05876 R8 4.51941 0.00003 0.00000 0.00155 0.00155 4.52097 R9 5.24694 0.00000 0.00000 0.00073 0.00073 5.24767 R10 4.64280 0.00000 0.00000 0.00074 0.00074 4.64353 R11 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R12 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R13 5.05808 -0.00001 0.00000 0.00065 0.00065 5.05873 R14 5.24678 0.00000 0.00000 0.00080 0.00080 5.24758 R15 5.05831 -0.00001 0.00000 0.00060 0.00060 5.05891 R16 5.24738 0.00000 0.00000 0.00066 0.00066 5.24804 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R19 5.05839 -0.00001 0.00000 0.00060 0.00060 5.05898 R20 3.81711 0.00001 0.00000 0.00145 0.00145 3.81856 R21 4.64289 0.00000 0.00000 0.00070 0.00070 4.64360 R22 4.51910 0.00003 0.00000 0.00161 0.00161 4.52070 R23 4.64298 0.00000 0.00000 0.00064 0.00064 4.64363 R24 5.24758 0.00000 0.00000 0.00069 0.00069 5.24826 R25 4.51918 0.00003 0.00000 0.00163 0.00163 4.52082 R26 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R30 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 A1 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 A2 2.07476 0.00000 0.00000 0.00007 0.00007 2.07483 A3 2.14083 0.00001 0.00000 -0.00004 -0.00004 2.14079 A4 1.43545 0.00001 0.00000 0.00016 0.00016 1.43561 A5 2.07695 0.00000 0.00000 0.00012 0.00012 2.07708 A6 1.49304 0.00000 0.00000 -0.00020 -0.00020 1.49284 A7 1.52000 -0.00001 0.00000 -0.00033 -0.00033 1.51968 A8 2.28785 0.00000 0.00000 -0.00042 -0.00042 2.28743 A9 2.22251 0.00000 0.00000 -0.00029 -0.00029 2.22222 A10 1.46234 0.00000 0.00000 -0.00012 -0.00012 1.46222 A11 0.76088 0.00000 0.00000 -0.00016 -0.00016 0.76073 A12 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A13 0.85171 0.00000 0.00000 -0.00011 -0.00011 0.85160 A14 2.06242 0.00001 0.00000 0.00020 0.00020 2.06262 A15 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A16 1.67925 0.00000 0.00000 0.00012 0.00012 1.67937 A17 1.86633 0.00000 0.00000 0.00010 0.00010 1.86643 A18 2.06248 0.00000 0.00000 0.00016 0.00016 2.06265 A19 1.90837 0.00001 0.00000 0.00035 0.00035 1.90872 A20 1.51389 0.00001 0.00000 0.00041 0.00041 1.51430 A21 1.90861 0.00001 0.00000 0.00030 0.00030 1.90891 A22 1.51417 0.00001 0.00000 0.00035 0.00035 1.51452 A23 1.67936 0.00000 0.00000 0.00010 0.00010 1.67946 A24 1.86631 0.00000 0.00000 0.00010 0.00010 1.86641 A25 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A26 1.03781 0.00000 0.00000 -0.00023 -0.00023 1.03758 A27 1.03784 -0.00001 0.00000 -0.00024 -0.00024 1.03760 A28 0.95686 -0.00001 0.00000 -0.00028 -0.00028 0.95658 A29 2.07687 0.00000 0.00000 0.00013 0.00013 2.07701 A30 2.07480 0.00000 0.00000 0.00006 0.00006 2.07487 A31 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A32 2.22265 0.00000 0.00000 -0.00032 -0.00032 2.22233 A33 1.98647 0.00000 0.00000 0.00010 0.00010 1.98656 A34 2.28791 -0.00001 0.00000 -0.00047 -0.00047 2.28745 A35 1.52032 -0.00001 0.00000 -0.00040 -0.00040 1.51991 A36 1.49293 0.00000 0.00000 -0.00022 -0.00022 1.49271 A37 1.43508 0.00001 0.00000 0.00026 0.00026 1.43534 A38 2.14067 0.00001 0.00000 0.00003 0.00003 2.14070 A39 0.85168 0.00000 0.00000 -0.00011 -0.00011 0.85158 A40 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85925 A41 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A43 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A44 2.14072 0.00001 0.00000 0.00002 0.00002 2.14074 A45 1.49323 0.00000 0.00000 -0.00026 -0.00026 1.49296 A46 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A47 1.43533 0.00001 0.00000 0.00022 0.00022 1.43554 A48 1.52013 -0.00001 0.00000 -0.00037 -0.00037 1.51976 A49 2.22257 0.00000 0.00000 -0.00031 -0.00031 2.22226 A50 2.28802 -0.00001 0.00000 -0.00048 -0.00048 2.28754 A51 1.46235 0.00000 0.00000 -0.00012 -0.00012 1.46223 A52 1.98644 0.00000 0.00000 0.00010 0.00010 1.98655 A53 2.07480 0.00000 0.00000 0.00006 0.00006 2.07486 A54 2.07692 0.00000 0.00000 0.00013 0.00013 2.07705 A55 0.93498 0.00000 0.00000 -0.00018 -0.00018 0.93480 A56 1.03779 -0.00001 0.00000 -0.00023 -0.00023 1.03755 A57 1.90852 0.00001 0.00000 0.00032 0.00032 1.90884 A58 1.67933 0.00000 0.00000 0.00010 0.00010 1.67943 A59 1.03779 0.00000 0.00000 -0.00023 -0.00023 1.03756 A60 0.95681 -0.00001 0.00000 -0.00027 -0.00027 0.95654 A61 1.51405 0.00001 0.00000 0.00037 0.00037 1.51443 A62 1.86624 0.00000 0.00000 0.00012 0.00012 1.86635 A63 1.67924 0.00000 0.00000 0.00012 0.00012 1.67936 A64 1.90873 0.00001 0.00000 0.00029 0.00029 1.90902 A65 1.86630 0.00000 0.00000 0.00010 0.00010 1.86640 A66 1.51430 0.00001 0.00000 0.00034 0.00034 1.51465 A67 2.06246 0.00000 0.00000 0.00018 0.00018 2.06263 A68 2.10325 0.00000 0.00000 -0.00004 -0.00004 2.10321 A69 2.06247 0.00000 0.00000 0.00019 0.00019 2.06266 A70 0.85168 0.00000 0.00000 -0.00010 -0.00010 0.85158 A71 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A72 1.46226 0.00000 0.00000 -0.00010 -0.00010 1.46216 A73 2.28787 -0.00001 0.00000 -0.00043 -0.00043 2.28744 A74 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A75 2.22267 0.00000 0.00000 -0.00032 -0.00032 2.22236 A76 1.52027 -0.00001 0.00000 -0.00037 -0.00037 1.51990 A77 1.43505 0.00001 0.00000 0.00023 0.00023 1.43528 A78 1.49288 0.00000 0.00000 -0.00018 -0.00018 1.49270 A79 2.14062 0.00001 0.00000 0.00000 0.00000 2.14062 A80 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A81 2.07479 0.00000 0.00000 0.00007 0.00007 2.07485 A82 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 D1 -2.87276 0.00002 0.00000 0.00052 0.00052 -2.87224 D2 0.62540 0.00000 0.00000 -0.00053 -0.00053 0.62487 D3 1.38795 0.00001 0.00000 0.00001 0.00001 1.38796 D4 1.74356 0.00001 0.00000 -0.00002 -0.00002 1.74354 D5 -0.31751 0.00002 0.00000 0.00107 0.00107 -0.31644 D6 -3.10253 0.00000 0.00000 0.00001 0.00001 -3.10251 D7 -2.33999 0.00001 0.00000 0.00056 0.00056 -2.33943 D8 -1.98437 0.00001 0.00000 0.00052 0.00052 -1.98385 D9 1.61074 0.00001 0.00000 0.00044 0.00044 1.61117 D10 -1.17428 -0.00001 0.00000 -0.00062 -0.00062 -1.17490 D11 -0.41174 0.00000 0.00000 -0.00007 -0.00007 -0.41181 D12 -0.05612 0.00000 0.00000 -0.00011 -0.00011 -0.05623 D13 2.02235 0.00001 0.00000 0.00053 0.00053 2.02288 D14 -0.76267 -0.00001 0.00000 -0.00052 -0.00052 -0.76319 D15 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D16 0.35549 0.00000 0.00000 -0.00002 -0.00002 0.35548 D17 2.54974 0.00000 0.00000 0.00010 0.00010 2.54984 D18 3.00855 0.00000 0.00000 0.00012 0.00012 3.00867 D19 -1.98416 0.00000 0.00000 0.00020 0.00020 -1.98395 D20 2.15590 0.00000 0.00000 -0.00017 -0.00017 2.15573 D21 0.39409 0.00000 0.00000 0.00023 0.00023 0.39431 D22 0.85290 0.00001 0.00000 0.00025 0.00025 0.85314 D23 2.14337 0.00001 0.00000 0.00033 0.00033 2.14371 D24 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D25 2.07078 0.00000 0.00000 0.00005 0.00005 2.07083 D26 2.52959 0.00000 0.00000 0.00007 0.00007 2.52966 D27 -2.46311 0.00000 0.00000 0.00016 0.00016 -2.46296 D28 1.67694 -0.00001 0.00000 -0.00022 -0.00022 1.67673 D29 3.09919 0.00000 0.00000 -0.00002 -0.00002 3.09916 D30 -2.72519 0.00000 0.00000 0.00000 0.00000 -2.72519 D31 -1.43471 0.00000 0.00000 0.00008 0.00008 -1.43463 D32 2.70535 0.00000 0.00000 -0.00029 -0.00029 2.70506 D33 2.02944 0.00000 0.00000 0.00005 0.00005 2.02948 D34 3.10246 0.00000 0.00000 -0.00005 -0.00005 3.10242 D35 -0.62561 0.00000 0.00000 0.00052 0.00052 -0.62508 D36 0.76263 0.00001 0.00000 0.00053 0.00053 0.76316 D37 1.17369 0.00001 0.00000 0.00072 0.00072 1.17441 D38 0.31746 -0.00002 0.00000 -0.00111 -0.00111 0.31635 D39 2.87257 -0.00002 0.00000 -0.00054 -0.00054 2.87203 D40 -2.02238 -0.00001 0.00000 -0.00053 -0.00053 -2.02291 D41 -1.61131 -0.00001 0.00000 -0.00034 -0.00034 -1.61166 D42 2.33974 -0.00001 0.00000 -0.00056 -0.00056 2.33918 D43 -1.38833 -0.00001 0.00000 0.00001 0.00001 -1.38832 D44 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D45 0.41097 0.00000 0.00000 0.00020 0.00020 0.41117 D46 1.98400 -0.00001 0.00000 -0.00050 -0.00050 1.98350 D47 -1.74407 -0.00001 0.00000 0.00007 0.00007 -1.74400 D48 -0.35584 0.00000 0.00000 0.00007 0.00007 -0.35576 D49 0.05523 0.00000 0.00000 0.00026 0.00026 0.05549 D50 -2.46317 0.00000 0.00000 0.00014 0.00014 -2.46304 D51 -1.43474 0.00000 0.00000 0.00006 0.00006 -1.43468 D52 -1.98420 0.00000 0.00000 0.00018 0.00018 -1.98402 D53 2.14329 0.00001 0.00000 0.00033 0.00033 2.14362 D54 1.67690 -0.00001 0.00000 -0.00022 -0.00022 1.67669 D55 2.70534 -0.00001 0.00000 -0.00030 -0.00030 2.70504 D56 2.15588 0.00000 0.00000 -0.00018 -0.00018 2.15571 D57 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D58 2.07077 0.00000 0.00000 0.00004 0.00004 2.07081 D59 3.09921 0.00000 0.00000 -0.00004 -0.00004 3.09917 D60 2.54975 0.00000 0.00000 0.00008 0.00008 2.54983 D61 0.39405 0.00000 0.00000 0.00023 0.00023 0.39428 D62 2.52958 0.00000 0.00000 0.00007 0.00007 2.52965 D63 -2.72517 0.00000 0.00000 -0.00001 -0.00001 -2.72518 D64 3.00856 0.00000 0.00000 0.00011 0.00011 3.00867 D65 0.85287 0.00001 0.00000 0.00026 0.00026 0.85312 D66 0.90286 -0.00001 0.00000 -0.00001 -0.00001 0.90286 D67 -2.70549 0.00001 0.00000 0.00031 0.00031 -2.70518 D68 -1.67704 0.00001 0.00000 0.00023 0.00023 -1.67681 D69 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020 D70 -2.15526 0.00000 0.00000 0.00006 0.00006 -2.15520 D71 1.43463 0.00000 0.00000 -0.00008 -0.00008 1.43455 D72 2.46308 0.00000 0.00000 -0.00016 -0.00016 2.46292 D73 -2.14282 -0.00001 0.00000 -0.00043 -0.00043 -2.14325 D74 1.98486 -0.00001 0.00000 -0.00032 -0.00032 1.98453 D75 -3.09979 0.00000 0.00000 0.00012 0.00012 -3.09967 D76 -2.07134 0.00000 0.00000 0.00004 0.00004 -2.07130 D77 -0.39405 0.00000 0.00000 -0.00023 -0.00023 -0.39429 D78 -2.54956 0.00000 0.00000 -0.00013 -0.00013 -2.54969 D79 2.72454 0.00000 0.00000 0.00010 0.00010 2.72464 D80 -2.53019 0.00000 0.00000 0.00002 0.00002 -2.53017 D81 -0.85291 -0.00001 0.00000 -0.00025 -0.00025 -0.85316 D82 -3.00842 0.00000 0.00000 -0.00014 -0.00014 -3.00856 D83 -0.39409 0.00000 0.00000 -0.00022 -0.00022 -0.39431 D84 -0.85295 -0.00001 0.00000 -0.00024 -0.00024 -0.85319 D85 0.00019 0.00000 0.00000 -0.00003 -0.00003 0.00016 D86 -2.14295 -0.00001 0.00000 -0.00039 -0.00039 -2.14334 D87 -2.54956 0.00000 0.00000 -0.00011 -0.00011 -2.54967 D88 -3.00842 0.00000 0.00000 -0.00013 -0.00013 -3.00855 D89 -2.15529 0.00000 0.00000 0.00009 0.00009 -2.15520 D90 1.98476 -0.00001 0.00000 -0.00027 -0.00027 1.98449 D91 -3.09982 0.00000 0.00000 0.00014 0.00014 -3.09968 D92 2.72451 0.00000 0.00000 0.00012 0.00012 2.72463 D93 -2.70554 0.00001 0.00000 0.00033 0.00033 -2.70521 D94 1.43450 0.00000 0.00000 -0.00003 -0.00003 1.43448 D95 -2.07133 0.00000 0.00000 0.00005 0.00005 -2.07128 D96 -2.53019 0.00000 0.00000 0.00003 0.00003 -2.53016 D97 -1.67705 0.00001 0.00000 0.00024 0.00024 -1.67681 D98 2.46299 0.00000 0.00000 -0.00011 -0.00011 2.46288 D99 2.02894 0.00000 0.00000 0.00013 0.00013 2.02907 D100 0.90327 -0.00001 0.00000 -0.00007 -0.00007 0.90320 D101 -0.41170 0.00000 0.00000 -0.00009 -0.00009 -0.41178 D102 -0.05608 0.00000 0.00000 -0.00013 -0.00013 -0.05621 D103 1.61093 0.00001 0.00000 0.00041 0.00041 1.61133 D104 -1.17419 -0.00001 0.00000 -0.00064 -0.00064 -1.17483 D105 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D106 0.35552 0.00000 0.00000 -0.00002 -0.00002 0.35549 D107 2.02253 0.00001 0.00000 0.00051 0.00051 2.02304 D108 -0.76259 -0.00001 0.00000 -0.00054 -0.00054 -0.76312 D109 1.38790 0.00001 0.00000 0.00005 0.00005 1.38795 D110 1.74351 0.00001 0.00000 0.00001 0.00001 1.74352 D111 -2.87266 0.00002 0.00000 0.00054 0.00054 -2.87212 D112 0.62540 0.00000 0.00000 -0.00050 -0.00050 0.62491 D113 -2.34016 0.00001 0.00000 0.00063 0.00063 -2.33953 D114 -1.98455 0.00001 0.00000 0.00059 0.00059 -1.98396 D115 -0.31754 0.00002 0.00000 0.00112 0.00112 -0.31642 D116 -3.10265 0.00000 0.00000 0.00008 0.00008 -3.10258 D117 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D118 0.41094 0.00001 0.00000 0.00020 0.00020 0.41114 D119 2.33968 -0.00001 0.00000 -0.00051 -0.00051 2.33917 D120 -1.38831 -0.00001 0.00000 0.00004 0.00004 -1.38827 D121 -0.35587 0.00000 0.00000 0.00008 0.00008 -0.35579 D122 0.05520 0.00000 0.00000 0.00026 0.00026 0.05546 D123 1.98394 -0.00001 0.00000 -0.00046 -0.00046 1.98349 D124 -1.74405 -0.00001 0.00000 0.00010 0.00010 -1.74396 D125 0.76256 0.00001 0.00000 0.00054 0.00054 0.76310 D126 1.17362 0.00002 0.00000 0.00072 0.00072 1.17435 D127 3.10237 0.00000 0.00000 0.00001 0.00001 3.10237 D128 -0.62563 0.00000 0.00000 0.00056 0.00056 -0.62507 D129 -2.02256 -0.00001 0.00000 -0.00050 -0.00050 -2.02306 D130 -1.61149 -0.00001 0.00000 -0.00032 -0.00032 -1.61181 D131 0.31725 -0.00002 0.00000 -0.00103 -0.00103 0.31622 D132 2.87244 -0.00002 0.00000 -0.00048 -0.00048 2.87196 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.869067D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3915 -DE/DX = 0.0 ! ! R6 R(1,11) 2.457 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3916 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7766 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4569 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7765 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6767 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7768 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,12) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4569 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3914 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7769 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8183 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8748 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6603 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2451 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0006 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.545 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0897 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0842 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3405 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7857 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.5955 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2433 -DE/DX = 0.0 ! ! A13 A(11,1,12) 48.7991 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1678 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5073 -DE/DX = 0.0 ! ! A16 A(1,4,14) 96.2142 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9329 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1717 -DE/DX = 0.0 ! ! A19 A(5,4,9) 109.3416 -DE/DX = 0.0 ! ! A20 A(5,4,10) 86.7397 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3555 -DE/DX = 0.0 ! ! A22 A(5,4,16) 86.7556 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2203 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9318 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5711 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4623 -DE/DX = 0.0 ! ! A27 A(10,4,14) 59.464 -DE/DX = 0.0 ! ! A28 A(10,4,16) 54.8239 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.9961 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.8775 -DE/DX = 0.0 ! ! A31 A(4,6,12) 83.78 -DE/DX = 0.0 ! ! A32 A(4,6,15) 127.3485 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A34 A(7,6,12) 131.0878 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.1079 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5386 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2242 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6516 -DE/DX = 0.0 ! ! A39 A(12,6,15) 48.7979 -DE/DX = 0.0 ! ! A40 A(12,6,16) 49.242 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5979 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.597 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.2422 -DE/DX = 0.0 ! ! A44 A(2,9,10) 122.6542 -DE/DX = 0.0 ! ! A45 A(2,9,11) 85.5555 -DE/DX = 0.0 ! ! A46 A(3,9,4) 48.8011 -DE/DX = 0.0 ! ! A47 A(3,9,10) 82.2383 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0972 -DE/DX = 0.0 ! ! A49 A(3,9,12) 127.344 -DE/DX = 0.0 ! ! A50 A(4,9,11) 131.094 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7865 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8148 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8771 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.9986 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5703 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4609 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.3499 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2184 -DE/DX = 0.0 ! ! A59 A(2,12,6) 59.4612 -DE/DX = 0.0 ! ! A60 A(2,12,8) 54.8209 -DE/DX = 0.0 ! ! A61 A(2,12,13) 86.7489 -DE/DX = 0.0 ! ! A62 A(2,12,14) 106.9276 -DE/DX = 0.0 ! ! A63 A(6,12,9) 96.2132 -DE/DX = 0.0 ! ! A64 A(6,12,13) 109.3623 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9308 -DE/DX = 0.0 ! ! A66 A(8,12,13) 86.7631 -DE/DX = 0.0 ! ! A67 A(9,12,13) 118.17 -DE/DX = 0.0 ! ! A68 A(9,12,14) 120.5076 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.171 -DE/DX = 0.0 ! ! A70 A(4,14,7) 48.7977 -DE/DX = 0.0 ! ! A71 A(4,14,8) 49.2425 -DE/DX = 0.0 ! ! A72 A(4,14,12) 83.7816 -DE/DX = 0.0 ! ! A73 A(4,14,15) 131.0853 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5966 -DE/DX = 0.0 ! ! A75 A(7,14,12) 127.3499 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.1053 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2222 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5357 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6483 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.9971 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.8765 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8182 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.597 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.833 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 79.5235 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) 99.8988 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -18.1918 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -177.7617 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -134.0713 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -113.6959 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.2886 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.2814 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -23.591 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -3.2156 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 115.8723 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) -43.6977 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) -0.0072 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 20.3681 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) 146.0893 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) 172.3772 -DE/DX = 0.0 ! ! D19 D(3,1,12,13) -113.6839 -DE/DX = 0.0 ! ! D20 D(3,1,12,14) 123.5238 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) 22.5794 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.8674 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 122.8062 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 0.014 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) 118.6471 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) 144.9351 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) -141.1261 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) 96.0817 -DE/DX = 0.0 ! ! D29 D(11,1,12,6) 177.5703 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) -156.1417 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) -82.2029 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) 155.0049 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) 116.2783 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) 177.7581 -DE/DX = 0.0 ! ! D35 D(1,4,6,8) -35.8446 -DE/DX = 0.0 ! ! D36 D(1,4,6,12) 43.6953 -DE/DX = 0.0 ! ! D37 D(1,4,6,15) 67.2476 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) 18.1889 -DE/DX = 0.0 ! ! D39 D(5,4,6,8) 164.5862 -DE/DX = 0.0 ! ! D40 D(5,4,6,12) -115.8739 -DE/DX = 0.0 ! ! D41 D(5,4,6,15) -92.3215 -DE/DX = 0.0 ! ! D42 D(9,4,6,7) 134.0572 -DE/DX = 0.0 ! ! D43 D(9,4,6,8) -79.5455 -DE/DX = 0.0 ! ! D44 D(9,4,6,12) -0.0056 -DE/DX = 0.0 ! ! D45 D(9,4,6,15) 23.5468 -DE/DX = 0.0 ! ! D46 D(10,4,6,7) 113.6749 -DE/DX = 0.0 ! ! D47 D(10,4,6,8) -99.9278 -DE/DX = 0.0 ! ! D48 D(10,4,6,12) -20.3879 -DE/DX = 0.0 ! ! D49 D(10,4,6,15) 3.1644 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) -141.1295 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) -82.2045 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -113.686 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 122.8017 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) 96.0795 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) 155.0045 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) 123.523 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 0.0107 -DE/DX = 0.0 ! ! D58 D(14,4,9,2) 118.6464 -DE/DX = 0.0 ! ! D59 D(14,4,9,3) 177.5714 -DE/DX = 0.0 ! ! D60 D(14,4,9,11) 146.0899 -DE/DX = 0.0 ! ! D61 D(14,4,9,12) 22.5776 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) 144.9345 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) -156.1405 -DE/DX = 0.0 ! ! D64 D(16,4,9,11) 172.378 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.8657 -DE/DX = 0.0 ! ! D66 D(9,4,10,1) 51.7303 -DE/DX = 0.0 ! ! D67 D(1,4,14,7) -155.0131 -DE/DX = 0.0 ! ! D68 D(1,4,14,8) -96.0871 -DE/DX = 0.0 ! ! D69 D(1,4,14,12) 0.014 -DE/DX = 0.0 ! ! D70 D(1,4,14,15) -123.4875 -DE/DX = 0.0 ! ! D71 D(5,4,14,7) 82.1983 -DE/DX = 0.0 ! ! D72 D(5,4,14,8) 141.1243 -DE/DX = 0.0 ! ! D73 D(5,4,14,12) -122.7746 -DE/DX = 0.0 ! ! D74 D(5,4,14,15) 113.7239 -DE/DX = 0.0 ! ! D75 D(9,4,14,7) -177.6047 -DE/DX = 0.0 ! ! D76 D(9,4,14,8) -118.6788 -DE/DX = 0.0 ! ! D77 D(9,4,14,12) -22.5777 -DE/DX = 0.0 ! ! D78 D(9,4,14,15) -146.0791 -DE/DX = 0.0 ! ! D79 D(10,4,14,7) 156.1048 -DE/DX = 0.0 ! ! D80 D(10,4,14,8) -144.9692 -DE/DX = 0.0 ! ! D81 D(10,4,14,12) -48.8681 -DE/DX = 0.0 ! ! D82 D(10,4,14,15) -172.3696 -DE/DX = 0.0 ! ! D83 D(4,6,12,1) -22.5796 -DE/DX = 0.0 ! ! D84 D(4,6,12,2) -48.8703 -DE/DX = 0.0 ! ! D85 D(4,6,12,9) 0.0107 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) -122.7822 -DE/DX = 0.0 ! ! D87 D(7,6,12,1) -146.0792 -DE/DX = 0.0 ! ! D88 D(7,6,12,2) -172.3698 -DE/DX = 0.0 ! ! D89 D(7,6,12,9) -123.4888 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) 113.7182 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) -177.6064 -DE/DX = 0.0 ! ! D92 D(15,6,12,2) 156.103 -DE/DX = 0.0 ! ! D93 D(15,6,12,9) -155.016 -DE/DX = 0.0 ! ! D94 D(15,6,12,13) 82.191 -DE/DX = 0.0 ! ! D95 D(16,6,12,1) -118.6785 -DE/DX = 0.0 ! ! D96 D(16,6,12,2) -144.9691 -DE/DX = 0.0 ! ! D97 D(16,6,12,9) -96.0881 -DE/DX = 0.0 ! ! D98 D(16,6,12,13) 141.1189 -DE/DX = 0.0 ! ! D99 D(14,6,16,4) 116.2498 -DE/DX = 0.0 ! ! D100 D(6,8,12,14) 51.7535 -DE/DX = 0.0 ! ! D101 D(3,9,12,6) -23.5885 -DE/DX = 0.0 ! ! D102 D(3,9,12,8) -3.2133 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) 92.2993 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) -67.2761 -DE/DX = 0.0 ! ! D105 D(4,9,12,6) -0.0056 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 20.3696 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) 115.8823 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) -43.6932 -DE/DX = 0.0 ! ! D109 D(10,9,12,6) 79.5206 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) 99.8958 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) -164.5915 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) 35.8331 -DE/DX = 0.0 ! ! D113 D(11,9,12,6) -134.0813 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) -113.7061 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) -18.1934 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) -177.7689 -DE/DX = 0.0 ! ! D117 D(1,12,14,4) -0.0072 -DE/DX = 0.0 ! ! D118 D(1,12,14,7) 23.5452 -DE/DX = 0.0 ! ! D119 D(1,12,14,15) 134.054 -DE/DX = 0.0 ! ! D120 D(1,12,14,16) -79.5444 -DE/DX = 0.0 ! ! D121 D(2,12,14,4) -20.3898 -DE/DX = 0.0 ! ! D122 D(2,12,14,7) 3.1627 -DE/DX = 0.0 ! ! D123 D(2,12,14,15) 113.6715 -DE/DX = 0.0 ! ! D124 D(2,12,14,16) -99.9269 -DE/DX = 0.0 ! ! D125 D(9,12,14,4) 43.6912 -DE/DX = 0.0 ! ! D126 D(9,12,14,7) 67.2436 -DE/DX = 0.0 ! ! D127 D(9,12,14,15) 177.7525 -DE/DX = 0.0 ! ! D128 D(9,12,14,16) -35.8459 -DE/DX = 0.0 ! ! D129 D(13,12,14,4) -115.884 -DE/DX = 0.0 ! ! D130 D(13,12,14,7) -92.3316 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) 18.1772 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) 164.5788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981528 -1.206683 -0.235599 2 1 0 0.849907 -1.278484 -1.299304 3 1 0 1.295141 -2.126391 0.226495 4 6 0 1.406255 -0.000724 0.307973 5 1 0 1.775056 -0.001077 1.318665 6 6 0 0.982786 1.205814 -0.235306 7 1 0 1.297353 2.125037 0.227107 8 1 0 0.851406 1.278116 -1.299012 9 6 0 -0.982680 -1.205728 0.235603 10 1 0 -0.851040 -1.277713 1.299302 11 1 0 -1.297352 -2.125103 -0.226437 12 6 0 -1.406251 0.000658 -0.307923 13 1 0 -1.775216 0.000708 -1.318555 14 6 0 -0.981548 1.206777 0.235336 15 1 0 -1.295156 2.126321 -0.227088 16 1 0 -0.850046 1.278928 1.299030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075986 1.801455 0.000000 4 C 1.389317 2.127330 2.130128 0.000000 5 H 2.121064 3.056376 2.437235 1.075878 0.000000 6 C 2.412498 2.705824 3.378523 1.389320 2.121109 7 H 3.378492 3.756873 4.251429 2.130084 2.437224 8 H 2.705920 2.556600 3.756958 2.127366 3.056419 9 C 2.019938 2.391571 2.456862 2.676618 3.198331 10 H 2.391500 3.105797 2.545047 2.776476 2.920027 11 H 2.457005 2.545296 2.631762 3.479666 4.042094 12 C 2.676638 2.776561 3.479577 2.879152 3.573025 13 H 3.198472 2.920270 4.042131 3.573143 4.422597 14 C 3.146464 3.447589 4.036508 2.676740 3.198652 15 H 4.036370 4.164570 5.000094 3.479688 4.042447 16 H 3.447900 4.022628 4.165136 2.776796 2.920609 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074225 1.801439 0.000000 9 C 3.146482 4.036412 3.447955 0.000000 10 H 3.447585 4.164601 4.022663 1.074228 0.000000 11 H 4.036597 5.000189 4.165270 1.075988 1.801428 12 C 2.676783 3.479758 2.776899 1.389316 2.127361 13 H 3.198794 4.042589 2.920838 2.121086 3.056409 14 C 2.019928 2.456962 2.391450 2.412505 2.705872 15 H 2.456912 2.631995 2.544838 3.378502 3.756934 16 H 2.391402 2.544846 3.105602 2.705917 2.556641 11 12 13 14 15 11 H 0.000000 12 C 2.130108 0.000000 13 H 2.437242 1.075877 0.000000 14 C 3.378519 1.389326 2.121105 0.000000 15 H 4.251425 2.130099 2.437210 1.075987 0.000000 16 H 3.756935 2.127354 3.056393 1.074218 1.801453 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 0.976527 -1.206415 -0.256874 2 1 0 0.821875 -1.278248 -1.317472 3 1 0 1.300365 -2.126032 0.198295 4 6 0 1.412594 -0.000333 0.277368 5 1 0 1.803241 -0.000583 1.279819 6 6 0 0.977079 1.206083 -0.256578 7 1 0 1.301336 2.125396 0.198910 8 1 0 0.822625 1.278352 -1.317182 9 6 0 -0.976994 -1.206042 0.256843 10 1 0 -0.822280 -1.277994 1.317434 11 1 0 -1.301347 -2.125507 -0.198270 12 6 0 -1.412615 0.000223 -0.277349 13 1 0 -1.803425 0.000170 -1.279735 14 6 0 -0.976579 1.206463 0.256581 15 1 0 -1.300419 2.125918 -0.198917 16 1 0 -0.822046 1.278647 1.317172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904753 4.0347463 2.4718384 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.397047 0.387648 0.438450 -0.042446 -0.112801 2 H 0.397047 0.474410 -0.024073 -0.049703 0.002277 0.000551 3 H 0.387648 -0.024073 0.471725 -0.044477 -0.002381 0.003386 4 C 0.438450 -0.049703 -0.044477 5.303563 0.407689 0.438456 5 H -0.042446 0.002277 -0.002381 0.407689 0.468940 -0.042438 6 C -0.112801 0.000551 0.003386 0.438456 -0.042438 5.373430 7 H 0.003387 -0.000042 -0.000062 -0.044485 -0.002382 0.387649 8 H 0.000550 0.001855 -0.000042 -0.049696 0.002277 0.397046 9 C 0.093274 -0.021045 -0.010563 -0.055856 0.000218 -0.018447 10 H -0.021053 0.000964 -0.000567 -0.006389 0.000402 0.000462 11 H -0.010557 -0.000566 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055853 -0.006387 0.001084 -0.052677 0.000011 -0.055832 13 H 0.000217 0.000402 -0.000017 0.000011 0.000004 0.000219 14 C -0.018449 0.000462 0.000187 -0.055843 0.000219 0.093268 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010559 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000401 -0.021055 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093274 -0.021053 -0.010557 -0.055853 2 H -0.000042 0.001855 -0.021045 0.000964 -0.000566 -0.006387 3 H -0.000062 -0.000042 -0.010563 -0.000567 -0.000291 0.001084 4 C -0.044485 -0.049696 -0.055856 -0.006389 0.001084 -0.052677 5 H -0.002382 0.002277 0.000218 0.000402 -0.000017 0.000011 6 C 0.387649 0.397046 -0.018447 0.000462 0.000187 -0.055832 7 H 0.471748 -0.024077 0.000187 -0.000011 0.000000 0.001084 8 H -0.024077 0.474411 0.000461 -0.000005 -0.000011 -0.006383 9 C 0.000187 0.000461 5.373447 0.397047 0.387648 0.438449 10 H -0.000011 -0.000005 0.397047 0.474422 -0.024078 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.024078 0.471734 -0.044479 12 C 0.001084 -0.006383 0.438449 -0.049699 -0.044479 5.303551 13 H -0.000017 0.000401 -0.042442 0.002277 -0.002382 0.407689 14 C -0.010559 -0.021052 -0.112797 0.000551 0.003386 0.438455 15 H -0.000291 -0.000568 0.003386 -0.000042 -0.000062 -0.044483 16 H -0.000568 0.000964 0.000551 0.001854 -0.000042 -0.049699 13 14 15 16 1 C 0.000217 -0.018449 0.000187 0.000461 2 H 0.000402 0.000462 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055843 0.001084 -0.006386 5 H 0.000004 0.000219 -0.000017 0.000401 6 C 0.000219 0.093268 -0.010559 -0.021055 7 H -0.000017 -0.010559 -0.000291 -0.000568 8 H 0.000401 -0.021052 -0.000568 0.000964 9 C -0.042442 -0.112797 0.003386 0.000551 10 H 0.002277 0.000551 -0.000042 0.001854 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438455 -0.044483 -0.049699 13 H 0.468930 -0.042437 -0.002382 0.002277 14 C -0.042437 5.373438 0.387649 0.397050 15 H -0.002382 0.387649 0.471744 -0.024075 16 H 0.002277 0.397050 -0.024075 0.474410 Mulliken atomic charges: 1 1 C -0.433520 2 H 0.223866 3 H 0.218454 4 C -0.224824 5 H 0.207243 6 C -0.433522 7 H 0.218439 8 H 0.223869 9 C -0.433518 10 H 0.223864 11 H 0.218446 12 C -0.224830 13 H 0.207248 14 C -0.433527 15 H 0.218439 16 H 0.223873 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008800 4 C -0.017581 6 C 0.008786 9 C 0.008792 12 C -0.017581 14 C 0.008785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3847 YY= -35.6400 ZZ= -36.8780 XY= 0.0020 XZ= 2.0269 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3276 ZZ= 2.0896 XY= 0.0020 XZ= 2.0269 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0020 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0013 XXZ= -0.0011 XZZ= 0.0004 YZZ= 0.0009 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6179 YYYY= -308.2507 ZZZZ= -86.4863 XXXY= 0.0143 XXXZ= 13.2161 YYYX= 0.0052 YYYZ= -0.0040 ZZZX= 2.6619 ZZZY= -0.0009 XXYY= -111.4663 XXZZ= -73.4694 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= 4.0318 ZZXY= 0.0002 N-N= 2.317680259053D+02 E-N=-1.001876344739D+03 KE= 2.312270813662D+02 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\06-Nov-2011\0\\# o pt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity\\Initial OPT Calculation Chair B ModRedundant\\0,1\C,0.9815282729,-1.2066834878 ,-0.2355994132\H,0.8499074268,-1.2784840345,-1.2993040094\H,1.29514107 68,-2.1263909931,0.2264948908\C,1.4062550216,-0.0007236172,0.307972508 2\H,1.7750558698,-0.0010765269,1.3186653012\C,0.9827855271,1.205814036 2,-0.2353058669\H,1.2973531489,2.1250371861,0.2271069314\H,0.851405694 7,1.2781155403,-1.2990119219\C,-0.9826802717,-1.2057281374,0.235602880 3\H,-0.8510401138,-1.2777131915,1.2993017199\H,-1.2973523543,-2.125102 9811,-0.2264369527\C,-1.4062508325,0.0006580475,-0.3079232119\H,-1.775 2160518,0.0007080423,-1.3185548818\C,-0.9815479248,1.2067767614,0.2353 359103\H,-1.2951559506,2.1263214708,-0.2270875334\H,-0.8500459492,1.27 89279651,1.2990301792\\Version=EM64L-G09RevB.01\State=1-A\HF=-231.6193 22\RMSD=2.309e-09\RMSF=5.424e-05\Dipole=-0.0000219,-0.0000977,-0.00000 36\Quadrupole=-4.0902637,2.4739645,1.6162991,0.0034604,1.3844273,-0.00 09027\PG=C01 [X(C6H10)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 49.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 6 12:45:42 2011. 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=1/1,2,3; 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; -------------------------------------------- Initial OPT Calculation Chair B ModRedundant -------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.9815282729,-1.2066834878,-0.2355994132 H,0,0.8499074268,-1.2784840345,-1.2993040094 H,0,1.2951410768,-2.1263909931,0.2264948908 C,0,1.4062550216,-0.0007236172,0.3079725082 H,0,1.7750558698,-0.0010765269,1.3186653012 C,0,0.9827855271,1.2058140362,-0.2353058669 H,0,1.2973531489,2.1250371861,0.2271069314 H,0,0.8514056947,1.2781155403,-1.2990119219 C,0,-0.9826802717,-1.2057281374,0.2356028803 H,0,-0.8510401138,-1.2777131915,1.2993017199 H,0,-1.2973523543,-2.1251029811,-0.2264369527 C,0,-1.4062508325,0.0006580475,-0.3079232119 H,0,-1.7752160518,0.0007080423,-1.3185548818 C,0,-0.9815479248,1.2067767614,0.2353359103 H,0,-1.2951559506,2.1263214708,-0.2270875334 H,0,-0.8500459492,1.2789279651,1.2990301792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3915 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.457 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6766 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3916 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7766 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4569 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7765 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6767 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7768 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4569 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.3914 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.7769 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.3914 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8183 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8748 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6603 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2451 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0006 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.545 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0897 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0842 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.3405 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 83.7857 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.5955 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 49.2433 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 48.7991 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.1678 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 120.5073 calculate D2E/DX2 analytically ! ! A16 A(1,4,14) 96.2142 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 106.9329 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1717 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 109.3416 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 86.7397 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3555 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 86.7556 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2203 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.9318 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5711 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4623 calculate D2E/DX2 analytically ! ! A27 A(10,4,14) 59.464 calculate D2E/DX2 analytically ! ! A28 A(10,4,16) 54.8239 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 118.9961 calculate D2E/DX2 analytically ! ! A30 A(4,6,8) 118.8775 calculate D2E/DX2 analytically ! ! A31 A(4,6,12) 83.78 calculate D2E/DX2 analytically ! ! A32 A(4,6,15) 127.3485 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A34 A(7,6,12) 131.0878 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 87.1079 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 85.5386 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 82.2242 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 122.6516 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 48.7979 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 49.242 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5979 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 43.597 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 49.2422 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 122.6542 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 85.5555 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 48.8011 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 82.2383 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.0972 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 127.344 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 131.094 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 83.7865 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8148 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8771 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.9986 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5703 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4609 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 109.3499 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 96.2184 calculate D2E/DX2 analytically ! ! A59 A(2,12,6) 59.4612 calculate D2E/DX2 analytically ! ! A60 A(2,12,8) 54.8209 calculate D2E/DX2 analytically ! ! A61 A(2,12,13) 86.7489 calculate D2E/DX2 analytically ! ! A62 A(2,12,14) 106.9276 calculate D2E/DX2 analytically ! ! A63 A(6,12,9) 96.2132 calculate D2E/DX2 analytically ! ! A64 A(6,12,13) 109.3623 calculate D2E/DX2 analytically ! ! A65 A(8,12,9) 106.9308 calculate D2E/DX2 analytically ! ! A66 A(8,12,13) 86.7631 calculate D2E/DX2 analytically ! ! A67 A(9,12,13) 118.17 calculate D2E/DX2 analytically ! ! A68 A(9,12,14) 120.5076 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.171 calculate D2E/DX2 analytically ! ! A70 A(4,14,7) 48.7977 calculate D2E/DX2 analytically ! ! A71 A(4,14,8) 49.2425 calculate D2E/DX2 analytically ! ! A72 A(4,14,12) 83.7816 calculate D2E/DX2 analytically ! ! A73 A(4,14,15) 131.0853 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5966 calculate D2E/DX2 analytically ! ! A75 A(7,14,12) 127.3499 calculate D2E/DX2 analytically ! ! A76 A(7,14,15) 87.1053 calculate D2E/DX2 analytically ! ! A77 A(7,14,16) 82.2222 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 85.5357 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 122.6483 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.9971 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 118.8765 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8182 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.597 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.833 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 79.5235 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) 99.8988 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -18.1918 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -177.7617 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -134.0713 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) -113.6959 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 92.2886 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -67.2814 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -23.591 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -3.2156 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) 115.8723 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) -43.6977 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,14) -0.0072 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,16) 20.3681 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) 146.0893 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,8) 172.3772 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,13) -113.6839 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,14) 123.5238 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,6) 22.5794 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,8) 48.8674 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) 122.8062 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 0.014 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,6) 118.6471 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,8) 144.9351 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) -141.1261 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) 96.0817 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,6) 177.5703 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,8) -156.1417 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) -82.2029 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) 155.0049 calculate D2E/DX2 analytically ! ! D33 D(1,2,9,12) 116.2783 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) 177.7581 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,8) -35.8446 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,12) 43.6953 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,15) 67.2476 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,7) 18.1889 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,8) 164.5862 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,12) -115.8739 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,15) -92.3215 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,7) 134.0572 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,8) -79.5455 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D45 D(9,4,6,15) 23.5468 calculate D2E/DX2 analytically ! ! D46 D(10,4,6,7) 113.6749 calculate D2E/DX2 analytically ! ! D47 D(10,4,6,8) -99.9278 calculate D2E/DX2 analytically ! ! D48 D(10,4,6,12) -20.3879 calculate D2E/DX2 analytically ! ! D49 D(10,4,6,15) 3.1644 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,2) -141.1295 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,3) -82.2045 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -113.686 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,12) 122.8017 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,2) 96.0795 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,3) 155.0045 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) 123.523 calculate D2E/DX2 analytically ! ! D57 D(6,4,9,12) 0.0107 calculate D2E/DX2 analytically ! ! D58 D(14,4,9,2) 118.6464 calculate D2E/DX2 analytically ! ! D59 D(14,4,9,3) 177.5714 calculate D2E/DX2 analytically ! ! D60 D(14,4,9,11) 146.0899 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,12) 22.5776 calculate D2E/DX2 analytically ! ! D62 D(16,4,9,2) 144.9345 calculate D2E/DX2 analytically ! ! D63 D(16,4,9,3) -156.1405 calculate D2E/DX2 analytically ! ! D64 D(16,4,9,11) 172.378 calculate D2E/DX2 analytically ! ! D65 D(16,4,9,12) 48.8657 calculate D2E/DX2 analytically ! ! D66 D(9,4,10,1) 51.7303 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,7) -155.0131 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,8) -96.0871 calculate D2E/DX2 analytically ! ! D69 D(1,4,14,12) 0.014 calculate D2E/DX2 analytically ! ! D70 D(1,4,14,15) -123.4875 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,7) 82.1983 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,8) 141.1243 calculate D2E/DX2 analytically ! ! D73 D(5,4,14,12) -122.7746 calculate D2E/DX2 analytically ! ! D74 D(5,4,14,15) 113.7239 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,7) -177.6047 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,8) -118.6788 calculate D2E/DX2 analytically ! ! D77 D(9,4,14,12) -22.5777 calculate D2E/DX2 analytically ! ! D78 D(9,4,14,15) -146.0791 calculate D2E/DX2 analytically ! ! D79 D(10,4,14,7) 156.1048 calculate D2E/DX2 analytically ! ! D80 D(10,4,14,8) -144.9692 calculate D2E/DX2 analytically ! ! D81 D(10,4,14,12) -48.8681 calculate D2E/DX2 analytically ! ! D82 D(10,4,14,15) -172.3696 calculate D2E/DX2 analytically ! ! D83 D(4,6,12,1) -22.5796 calculate D2E/DX2 analytically ! ! D84 D(4,6,12,2) -48.8703 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,9) 0.0107 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) -122.7822 calculate D2E/DX2 analytically ! ! D87 D(7,6,12,1) -146.0792 calculate D2E/DX2 analytically ! ! D88 D(7,6,12,2) -172.3698 calculate D2E/DX2 analytically ! ! D89 D(7,6,12,9) -123.4888 calculate D2E/DX2 analytically ! ! D90 D(7,6,12,13) 113.7182 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,1) -177.6064 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,2) 156.103 calculate D2E/DX2 analytically ! ! D93 D(15,6,12,9) -155.016 calculate D2E/DX2 analytically ! ! D94 D(15,6,12,13) 82.191 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,1) -118.6785 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,2) -144.9691 calculate D2E/DX2 analytically ! ! D97 D(16,6,12,9) -96.0881 calculate D2E/DX2 analytically ! ! D98 D(16,6,12,13) 141.1189 calculate D2E/DX2 analytically ! ! D99 D(14,6,16,4) 116.2498 calculate D2E/DX2 analytically ! ! D100 D(6,8,12,14) 51.7535 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,6) -23.5885 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,8) -3.2133 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) 92.2993 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) -67.2761 calculate D2E/DX2 analytically ! ! D105 D(4,9,12,6) -0.0056 calculate D2E/DX2 analytically ! ! D106 D(4,9,12,8) 20.3696 calculate D2E/DX2 analytically ! ! D107 D(4,9,12,13) 115.8823 calculate D2E/DX2 analytically ! ! D108 D(4,9,12,14) -43.6932 calculate D2E/DX2 analytically ! ! D109 D(10,9,12,6) 79.5206 calculate D2E/DX2 analytically ! ! D110 D(10,9,12,8) 99.8958 calculate D2E/DX2 analytically ! ! D111 D(10,9,12,13) -164.5915 calculate D2E/DX2 analytically ! ! D112 D(10,9,12,14) 35.8331 calculate D2E/DX2 analytically ! ! D113 D(11,9,12,6) -134.0813 calculate D2E/DX2 analytically ! ! D114 D(11,9,12,8) -113.7061 calculate D2E/DX2 analytically ! ! D115 D(11,9,12,13) -18.1934 calculate D2E/DX2 analytically ! ! D116 D(11,9,12,14) -177.7689 calculate D2E/DX2 analytically ! ! D117 D(1,12,14,4) -0.0072 calculate D2E/DX2 analytically ! ! D118 D(1,12,14,7) 23.5452 calculate D2E/DX2 analytically ! ! D119 D(1,12,14,15) 134.054 calculate D2E/DX2 analytically ! ! D120 D(1,12,14,16) -79.5444 calculate D2E/DX2 analytically ! ! D121 D(2,12,14,4) -20.3898 calculate D2E/DX2 analytically ! ! D122 D(2,12,14,7) 3.1627 calculate D2E/DX2 analytically ! ! D123 D(2,12,14,15) 113.6715 calculate D2E/DX2 analytically ! ! D124 D(2,12,14,16) -99.9269 calculate D2E/DX2 analytically ! ! D125 D(9,12,14,4) 43.6912 calculate D2E/DX2 analytically ! ! D126 D(9,12,14,7) 67.2436 calculate D2E/DX2 analytically ! ! D127 D(9,12,14,15) 177.7525 calculate D2E/DX2 analytically ! ! D128 D(9,12,14,16) -35.8459 calculate D2E/DX2 analytically ! ! D129 D(13,12,14,4) -115.884 calculate D2E/DX2 analytically ! ! D130 D(13,12,14,7) -92.3316 calculate D2E/DX2 analytically ! ! D131 D(13,12,14,15) 18.1772 calculate D2E/DX2 analytically ! ! D132 D(13,12,14,16) 164.5788 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 0.981528 -1.206683 -0.235599 2 1 0 0.849907 -1.278484 -1.299304 3 1 0 1.295141 -2.126391 0.226495 4 6 0 1.406255 -0.000724 0.307973 5 1 0 1.775056 -0.001077 1.318665 6 6 0 0.982786 1.205814 -0.235306 7 1 0 1.297353 2.125037 0.227107 8 1 0 0.851406 1.278116 -1.299012 9 6 0 -0.982680 -1.205728 0.235603 10 1 0 -0.851040 -1.277713 1.299302 11 1 0 -1.297352 -2.125103 -0.226437 12 6 0 -1.406251 0.000658 -0.307923 13 1 0 -1.775216 0.000708 -1.318555 14 6 0 -0.981548 1.206777 0.235336 15 1 0 -1.295156 2.126321 -0.227088 16 1 0 -0.850046 1.278928 1.299030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074219 0.000000 3 H 1.075986 1.801455 0.000000 4 C 1.389317 2.127330 2.130128 0.000000 5 H 2.121064 3.056376 2.437235 1.075878 0.000000 6 C 2.412498 2.705824 3.378523 1.389320 2.121109 7 H 3.378492 3.756873 4.251429 2.130084 2.437224 8 H 2.705920 2.556600 3.756958 2.127366 3.056419 9 C 2.019938 2.391571 2.456862 2.676618 3.198331 10 H 2.391500 3.105797 2.545047 2.776476 2.920027 11 H 2.457005 2.545296 2.631762 3.479666 4.042094 12 C 2.676638 2.776561 3.479577 2.879152 3.573025 13 H 3.198472 2.920270 4.042131 3.573143 4.422597 14 C 3.146464 3.447589 4.036508 2.676740 3.198652 15 H 4.036370 4.164570 5.000094 3.479688 4.042447 16 H 3.447900 4.022628 4.165136 2.776796 2.920609 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074225 1.801439 0.000000 9 C 3.146482 4.036412 3.447955 0.000000 10 H 3.447585 4.164601 4.022663 1.074228 0.000000 11 H 4.036597 5.000189 4.165270 1.075988 1.801428 12 C 2.676783 3.479758 2.776899 1.389316 2.127361 13 H 3.198794 4.042589 2.920838 2.121086 3.056409 14 C 2.019928 2.456962 2.391450 2.412505 2.705872 15 H 2.456912 2.631995 2.544838 3.378502 3.756934 16 H 2.391402 2.544846 3.105602 2.705917 2.556641 11 12 13 14 15 11 H 0.000000 12 C 2.130108 0.000000 13 H 2.437242 1.075877 0.000000 14 C 3.378519 1.389326 2.121105 0.000000 15 H 4.251425 2.130099 2.437210 1.075987 0.000000 16 H 3.756935 2.127354 3.056393 1.074218 1.801453 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 0.976527 -1.206415 -0.256874 2 1 0 0.821875 -1.278248 -1.317472 3 1 0 1.300365 -2.126032 0.198295 4 6 0 1.412594 -0.000333 0.277368 5 1 0 1.803241 -0.000583 1.279819 6 6 0 0.977079 1.206083 -0.256578 7 1 0 1.301336 2.125396 0.198910 8 1 0 0.822625 1.278352 -1.317182 9 6 0 -0.976994 -1.206042 0.256843 10 1 0 -0.822280 -1.277994 1.317434 11 1 0 -1.301347 -2.125507 -0.198270 12 6 0 -1.412615 0.000223 -0.277349 13 1 0 -1.803425 0.000170 -1.279735 14 6 0 -0.976579 1.206463 0.256581 15 1 0 -1.300419 2.125918 -0.198917 16 1 0 -0.822046 1.278647 1.317172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904753 4.0347463 2.4718384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7680259053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321995 A.U. after 1 cycles Convg = 0.9404D-09 -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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-12 6.82D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-13 1.26D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373458 0.397047 0.387648 0.438450 -0.042446 -0.112801 2 H 0.397047 0.474410 -0.024073 -0.049703 0.002277 0.000551 3 H 0.387648 -0.024073 0.471725 -0.044477 -0.002381 0.003386 4 C 0.438450 -0.049703 -0.044477 5.303563 0.407689 0.438456 5 H -0.042446 0.002277 -0.002381 0.407689 0.468940 -0.042438 6 C -0.112801 0.000551 0.003386 0.438456 -0.042438 5.373430 7 H 0.003387 -0.000042 -0.000062 -0.044485 -0.002382 0.387649 8 H 0.000550 0.001855 -0.000042 -0.049696 0.002277 0.397046 9 C 0.093274 -0.021045 -0.010563 -0.055856 0.000218 -0.018447 10 H -0.021053 0.000964 -0.000567 -0.006389 0.000402 0.000462 11 H -0.010557 -0.000566 -0.000291 0.001084 -0.000017 0.000187 12 C -0.055853 -0.006387 0.001084 -0.052677 0.000011 -0.055833 13 H 0.000217 0.000402 -0.000017 0.000011 0.000004 0.000219 14 C -0.018449 0.000462 0.000187 -0.055843 0.000219 0.093268 15 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010559 16 H 0.000461 -0.000005 -0.000011 -0.006386 0.000401 -0.021055 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093274 -0.021053 -0.010557 -0.055853 2 H -0.000042 0.001855 -0.021045 0.000964 -0.000566 -0.006387 3 H -0.000062 -0.000042 -0.010563 -0.000567 -0.000291 0.001084 4 C -0.044485 -0.049696 -0.055856 -0.006389 0.001084 -0.052677 5 H -0.002382 0.002277 0.000218 0.000402 -0.000017 0.000011 6 C 0.387649 0.397046 -0.018447 0.000462 0.000187 -0.055833 7 H 0.471748 -0.024077 0.000187 -0.000011 0.000000 0.001084 8 H -0.024077 0.474411 0.000461 -0.000005 -0.000011 -0.006383 9 C 0.000187 0.000461 5.373447 0.397047 0.387648 0.438449 10 H -0.000011 -0.000005 0.397047 0.474422 -0.024078 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.024078 0.471734 -0.044479 12 C 0.001084 -0.006383 0.438449 -0.049699 -0.044479 5.303551 13 H -0.000017 0.000401 -0.042442 0.002277 -0.002382 0.407689 14 C -0.010559 -0.021052 -0.112797 0.000551 0.003386 0.438455 15 H -0.000291 -0.000568 0.003386 -0.000042 -0.000062 -0.044483 16 H -0.000568 0.000964 0.000551 0.001854 -0.000042 -0.049699 13 14 15 16 1 C 0.000217 -0.018449 0.000187 0.000461 2 H 0.000402 0.000462 -0.000011 -0.000005 3 H -0.000017 0.000187 0.000000 -0.000011 4 C 0.000011 -0.055843 0.001084 -0.006386 5 H 0.000004 0.000219 -0.000017 0.000401 6 C 0.000219 0.093268 -0.010559 -0.021055 7 H -0.000017 -0.010559 -0.000291 -0.000568 8 H 0.000401 -0.021052 -0.000568 0.000964 9 C -0.042442 -0.112797 0.003386 0.000551 10 H 0.002277 0.000551 -0.000042 0.001854 11 H -0.002382 0.003386 -0.000062 -0.000042 12 C 0.407689 0.438455 -0.044483 -0.049699 13 H 0.468930 -0.042437 -0.002382 0.002277 14 C -0.042437 5.373438 0.387649 0.397050 15 H -0.002382 0.387649 0.471744 -0.024075 16 H 0.002277 0.397050 -0.024075 0.474410 Mulliken atomic charges: 1 1 C -0.433520 2 H 0.223866 3 H 0.218454 4 C -0.224824 5 H 0.207243 6 C -0.433522 7 H 0.218439 8 H 0.223869 9 C -0.433518 10 H 0.223864 11 H 0.218446 12 C -0.224830 13 H 0.207248 14 C -0.433527 15 H 0.218439 16 H 0.223873 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008800 4 C -0.017581 6 C 0.008786 9 C 0.008792 12 C -0.017581 14 C 0.008785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084211 2 H -0.009715 3 H 0.018091 4 C -0.212631 5 H 0.027449 6 C 0.084248 7 H 0.018064 8 H -0.009713 9 C 0.084247 10 H -0.009725 11 H 0.018078 12 C -0.212613 13 H 0.027449 14 C 0.084199 15 H 0.018071 16 H -0.009710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092587 2 H 0.000000 3 H 0.000000 4 C -0.185182 5 H 0.000000 6 C 0.092599 7 H 0.000000 8 H 0.000000 9 C 0.092601 10 H 0.000000 11 H 0.000000 12 C -0.185164 13 H 0.000000 14 C 0.092560 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3847 YY= -35.6400 ZZ= -36.8780 XY= 0.0020 XZ= 2.0269 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3276 ZZ= 2.0896 XY= 0.0020 XZ= 2.0269 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= -0.0020 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0013 XXZ= -0.0011 XZZ= 0.0004 YZZ= 0.0009 YYZ= 0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6179 YYYY= -308.2507 ZZZZ= -86.4863 XXXY= 0.0143 XXXZ= 13.2161 YYYX= 0.0052 YYYZ= -0.0040 ZZZX= 2.6619 ZZZY= -0.0009 XXYY= -111.4663 XXZZ= -73.4694 YYZZ= -68.8282 XXYZ= -0.0012 YYXZ= 4.0318 ZZXY= 0.0002 N-N= 2.317680259053D+02 E-N=-1.001876345038D+03 KE= 2.312270814680D+02 Exact polarizability: 64.169 0.002 70.930 5.817 -0.002 49.759 Approx polarizability: 63.902 0.002 69.178 7.409 -0.002 45.875 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 --- -818.0393 -4.8486 -4.5328 -0.0002 0.0003 0.0008 Low frequencies --- 4.0029 209.4986 396.1903 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -818.0393 209.4986 396.1903 Red. masses -- 9.8839 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9237 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8065 Depolar (P) -- 0.7380 0.3385 0.3857 Depolar (U) -- 0.8493 0.5058 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 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 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 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 -- 419.2730 421.9497 496.9548 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3622 0.0000 Raman Activ -- 17.1889 0.0000 3.8587 Depolar (P) -- 0.7500 0.7476 0.5426 Depolar (U) -- 0.8571 0.8556 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 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 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 -- 528.1186 575.0002 876.0990 Red. masses -- 1.5773 2.6391 1.6034 Frc consts -- 0.2592 0.5141 0.7251 IR Inten -- 1.2859 0.0000 172.3912 Raman Activ -- 0.0000 36.2678 0.0028 Depolar (P) -- 0.7367 0.7496 0.7225 Depolar (U) -- 0.8484 0.8569 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 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 0.36 -0.03 -0.11 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 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 0.37 0.03 -0.12 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 -- 876.7273 905.2947 909.7325 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6301 0.5706 0.5583 IR Inten -- 0.0485 30.2620 0.0001 Raman Activ -- 9.7628 0.0000 0.7446 Depolar (P) -- 0.7211 0.7157 0.7500 Depolar (U) -- 0.8379 0.8343 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 11 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 16 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.2535 1086.9820 1097.1779 Red. masses -- 1.2975 1.9489 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4372 0.0000 38.3524 Raman Activ -- 0.0000 36.7101 0.0000 Depolar (P) -- 0.2371 0.1279 0.1347 Depolar (U) -- 0.3833 0.2268 0.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 -0.24 0.08 0.05 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 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 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 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 -- 1107.5426 1135.3542 1137.5760 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3752 2.7741 Raman Activ -- 3.5608 0.0000 0.0000 Depolar (P) -- 0.7500 0.4695 0.7442 Depolar (U) -- 0.8571 0.6390 0.8534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 -0.05 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 0.05 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 -- 1165.0429 1222.2231 1247.5770 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0184 12.6294 7.7084 Depolar (P) -- 0.6670 0.0871 0.7500 Depolar (U) -- 0.8002 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 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 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 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 -- 1267.3432 1367.9443 1391.4195 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6095 2.1348 IR Inten -- 6.2365 2.9540 0.0000 Raman Activ -- 0.0000 0.0000 23.9099 Depolar (P) -- 0.1994 0.6452 0.2114 Depolar (U) -- 0.3326 0.7844 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9880 1414.3146 1575.2528 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1676 4.8915 Raman Activ -- 26.1166 0.0002 0.0000 Depolar (P) -- 0.7500 0.7496 0.7461 Depolar (U) -- 0.8571 0.8569 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 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 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 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 -- 1605.9655 1677.6853 1679.4068 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2018 11.5273 Raman Activ -- 18.2406 0.0001 0.0001 Depolar (P) -- 0.7500 0.7500 0.7460 Depolar (U) -- 0.8571 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 0.01 0.06 0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 -0.32 0.05 31 32 33 A A A Frequencies -- 1680.6451 1731.9004 3299.2291 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4449 6.8017 IR Inten -- 0.0001 0.0000 18.9672 Raman Activ -- 18.7694 3.2955 0.0005 Depolar (P) -- 0.7470 0.7500 0.6992 Depolar (U) -- 0.8552 0.8571 0.8230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 3 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.16 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 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 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 9 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 11 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.17 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -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 -0.33 -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 -- 3299.7813 3303.9732 3306.1575 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0002 0.0000 42.1611 Raman Activ -- 48.8196 146.6317 0.0000 Depolar (P) -- 0.7500 0.2774 0.5191 Depolar (U) -- 0.8571 0.4344 0.6835 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 3 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.15 0.00 0.36 0.00 0.00 0.00 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 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 11 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.15 0.00 -0.36 0.00 0.00 0.00 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 -- 3316.6773 3319.3258 3372.6065 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7399 0.0000 6.2025 Raman Activ -- 0.0005 322.4614 0.0002 Depolar (P) -- 0.0987 0.1389 0.6250 Depolar (U) -- 0.1797 0.2439 0.7692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 3 1 0.02 -0.08 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 11 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 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 0.13 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2064 3378.6189 3383.1123 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0001 0.0001 43.2926 Raman Activ -- 124.5158 93.3368 0.0005 Depolar (P) -- 0.6453 0.7493 0.7274 Depolar (U) -- 0.7844 0.8567 0.8422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.36 3 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.30 0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 1 -0.06 0.03 -0.37 0.05 -0.02 0.35 -0.06 0.03 -0.36 11 1 -0.10 -0.30 -0.15 0.09 0.26 0.12 -0.09 -0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.09 0.26 -0.13 -0.10 0.30 -0.14 -0.09 0.27 -0.13 16 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.40 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.14910 447.29980 730.12102 X 0.99990 0.00014 0.01385 Y -0.00014 1.00000 -0.00001 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59048 4.03475 2.47184 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.8 (Joules/Mol) 95.77433 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.03 603.24 607.09 715.01 (Kelvin) 759.84 827.30 1260.51 1261.41 1302.52 1308.90 1466.48 1563.92 1578.59 1593.50 1633.52 1636.72 1676.23 1758.50 1794.98 1823.42 1968.16 2001.94 2031.53 2034.88 2266.43 2310.62 2413.81 2416.29 2418.07 2491.82 4746.85 4747.64 4753.67 4756.82 4771.95 4775.76 4852.42 4860.48 4861.07 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810380D-57 -57.091311 -131.457602 Total V=0 0.129324D+14 13.111680 30.190759 Vib (Bot) 0.216157D-69 -69.665230 -160.410121 Vib (Bot) 1 0.948246D+00 -0.023079 -0.053141 Vib (Bot) 2 0.451127D+00 -0.345702 -0.796007 Vib (Bot) 3 0.419027D+00 -0.377758 -0.869819 Vib (Bot) 4 0.415517D+00 -0.381411 -0.878231 Vib (Bot) 5 0.331613D+00 -0.479368 -1.103786 Vib (Bot) 6 0.303358D+00 -0.518044 -1.192841 Vib (Bot) 7 0.266338D+00 -0.574567 -1.322989 Vib (V=0) 0.344954D+01 0.537761 1.238240 Vib (V=0) 1 0.157199D+01 0.196451 0.452345 Vib (V=0) 2 0.117344D+01 0.069459 0.159936 Vib (V=0) 3 0.115237D+01 0.061591 0.141819 Vib (V=0) 4 0.115012D+01 0.060743 0.139865 Vib (V=0) 5 0.109997D+01 0.041382 0.095285 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106651D+01 0.027966 0.064394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108122 11.761885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030860 0.000032172 -0.000063649 2 1 0.000049497 -0.000000859 -0.000026417 3 1 -0.000019169 -0.000010363 0.000005866 4 6 -0.000172256 -0.000006898 0.000095325 5 1 0.000092437 0.000004932 -0.000039464 6 6 0.000037801 -0.000032710 -0.000074127 7 1 -0.000027807 0.000013691 0.000005913 8 1 0.000053848 -0.000007180 -0.000023958 9 6 -0.000039942 0.000030553 0.000071200 10 1 -0.000052792 0.000006189 0.000020824 11 1 0.000029322 -0.000011714 -0.000011500 12 6 0.000170840 0.000007282 -0.000091892 13 1 -0.000087558 0.000000261 0.000037655 14 6 -0.000031186 -0.000035396 0.000068531 15 1 0.000020910 0.000012859 -0.000002422 16 1 -0.000054805 -0.000002819 0.000028115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172256 RMS 0.000054243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027545 RMS 0.000007879 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00772 0.00812 0.01057 0.01377 Eigenvalues --- 0.01540 0.01627 0.01649 0.01671 0.01719 Eigenvalues --- 0.02068 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19809 0.23522 Eigenvalues --- 0.23615 0.25289 0.26344 0.26527 0.26731 Eigenvalues --- 0.28236 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R21 1 -0.30515 0.30514 -0.20028 0.20026 -0.19976 R10 R5 R25 R8 R22 1 0.19971 0.12196 -0.12194 0.11938 -0.11932 Angle between quadratic step and forces= 33.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027809 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R4 3.81713 0.00001 0.00000 0.00093 0.00093 3.81806 R5 4.51928 0.00002 0.00000 0.00142 0.00142 4.52070 R6 4.64307 0.00000 0.00000 0.00024 0.00024 4.64331 R7 5.05811 -0.00001 0.00000 0.00023 0.00023 5.05834 R8 4.51941 0.00003 0.00000 0.00129 0.00129 4.52070 R9 5.24694 0.00000 0.00000 0.00059 0.00059 5.24753 R10 4.64280 0.00000 0.00000 0.00051 0.00051 4.64331 R11 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R12 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R13 5.05808 -0.00001 0.00000 0.00027 0.00027 5.05834 R14 5.24678 0.00000 0.00000 0.00075 0.00075 5.24753 R15 5.05831 -0.00001 0.00000 0.00004 0.00004 5.05834 R16 5.24738 0.00000 0.00000 0.00015 0.00015 5.24753 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R19 5.05839 -0.00001 0.00000 -0.00004 -0.00004 5.05834 R20 3.81711 0.00001 0.00000 0.00095 0.00095 3.81806 R21 4.64289 0.00000 0.00000 0.00042 0.00042 4.64331 R22 4.51910 0.00003 0.00000 0.00160 0.00160 4.52070 R23 4.64298 0.00000 0.00000 0.00032 0.00032 4.64331 R24 5.24758 0.00000 0.00000 -0.00005 -0.00005 5.24753 R25 4.51918 0.00003 0.00000 0.00151 0.00151 4.52070 R26 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R27 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R28 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R29 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R32 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A3 2.14083 0.00001 0.00000 0.00009 0.00009 2.14092 A4 1.43545 0.00001 0.00000 0.00024 0.00024 1.43568 A5 2.07695 0.00000 0.00000 0.00012 0.00012 2.07707 A6 1.49304 0.00000 0.00000 -0.00007 -0.00007 1.49297 A7 1.52000 -0.00001 0.00000 -0.00019 -0.00019 1.51981 A8 2.28785 0.00000 0.00000 -0.00022 -0.00022 2.28763 A9 2.22251 0.00000 0.00000 -0.00023 -0.00023 2.22228 A10 1.46234 0.00000 0.00000 -0.00018 -0.00018 1.46216 A11 0.76088 0.00000 0.00000 -0.00011 -0.00011 0.76077 A12 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A13 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A14 2.06242 0.00001 0.00000 0.00041 0.00041 2.06283 A15 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A16 1.67925 0.00000 0.00000 0.00018 0.00018 1.67943 A17 1.86633 0.00000 0.00000 0.00007 0.00007 1.86640 A18 2.06248 0.00000 0.00000 0.00034 0.00034 2.06283 A19 1.90837 0.00001 0.00000 0.00125 0.00125 1.90962 A20 1.51389 0.00001 0.00000 0.00131 0.00131 1.51520 A21 1.90861 0.00001 0.00000 0.00101 0.00101 1.90962 A22 1.51417 0.00001 0.00000 0.00103 0.00103 1.51520 A23 1.67936 0.00000 0.00000 0.00007 0.00007 1.67943 A24 1.86631 0.00000 0.00000 0.00009 0.00009 1.86640 A25 0.93499 0.00000 0.00000 -0.00010 -0.00010 0.93489 A26 1.03781 0.00000 0.00000 -0.00020 -0.00020 1.03761 A27 1.03784 -0.00001 0.00000 -0.00023 -0.00023 1.03761 A28 0.95686 -0.00001 0.00000 -0.00034 -0.00034 0.95651 A29 2.07687 0.00000 0.00000 0.00020 0.00020 2.07707 A30 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A31 1.46224 0.00000 0.00000 -0.00008 -0.00008 1.46216 A32 2.22265 0.00000 0.00000 -0.00037 -0.00037 2.22228 A33 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A34 2.28791 -0.00001 0.00000 -0.00028 -0.00028 2.28763 A35 1.52032 -0.00001 0.00000 -0.00051 -0.00051 1.51981 A36 1.49293 0.00000 0.00000 0.00004 0.00004 1.49297 A37 1.43508 0.00001 0.00000 0.00060 0.00060 1.43568 A38 2.14067 0.00001 0.00000 0.00024 0.00024 2.14092 A39 0.85168 0.00000 0.00000 0.00000 0.00000 0.85169 A40 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A41 0.76093 0.00000 0.00000 -0.00015 -0.00015 0.76077 A42 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A43 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A44 2.14072 0.00001 0.00000 0.00020 0.00020 2.14092 A45 1.49323 0.00000 0.00000 -0.00025 -0.00025 1.49297 A46 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A47 1.43533 0.00001 0.00000 0.00036 0.00036 1.43568 A48 1.52013 -0.00001 0.00000 -0.00032 -0.00032 1.51981 A49 2.22257 0.00000 0.00000 -0.00029 -0.00029 2.22228 A50 2.28802 -0.00001 0.00000 -0.00039 -0.00039 2.28763 A51 1.46235 0.00000 0.00000 -0.00019 -0.00019 1.46216 A52 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A53 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A54 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A55 0.93498 0.00000 0.00000 -0.00009 -0.00009 0.93489 A56 1.03779 -0.00001 0.00000 -0.00018 -0.00018 1.03761 A57 1.90852 0.00001 0.00000 0.00111 0.00111 1.90962 A58 1.67933 0.00000 0.00000 0.00011 0.00011 1.67943 A59 1.03779 0.00000 0.00000 -0.00018 -0.00018 1.03761 A60 0.95681 -0.00001 0.00000 -0.00029 -0.00029 0.95651 A61 1.51405 0.00001 0.00000 0.00115 0.00115 1.51520 A62 1.86624 0.00000 0.00000 0.00016 0.00016 1.86640 A63 1.67924 0.00000 0.00000 0.00020 0.00020 1.67943 A64 1.90873 0.00001 0.00000 0.00089 0.00089 1.90962 A65 1.86630 0.00000 0.00000 0.00011 0.00011 1.86640 A66 1.51430 0.00001 0.00000 0.00090 0.00090 1.51520 A67 2.06246 0.00000 0.00000 0.00037 0.00037 2.06283 A68 2.10325 0.00000 0.00000 -0.00011 -0.00011 2.10314 A69 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A70 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A71 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A72 1.46226 0.00000 0.00000 -0.00011 -0.00011 1.46216 A73 2.28787 -0.00001 0.00000 -0.00024 -0.00024 2.28763 A74 0.76091 0.00000 0.00000 -0.00013 -0.00013 0.76077 A75 2.22267 0.00000 0.00000 -0.00040 -0.00040 2.22228 A76 1.52027 -0.00001 0.00000 -0.00047 -0.00047 1.51981 A77 1.43505 0.00001 0.00000 0.00064 0.00064 1.43568 A78 1.49288 0.00000 0.00000 0.00009 0.00009 1.49297 A79 2.14062 0.00001 0.00000 0.00030 0.00030 2.14092 A80 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A81 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A82 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -2.87276 0.00002 0.00000 0.00172 0.00172 -2.87104 D2 0.62540 0.00000 0.00000 -0.00037 -0.00037 0.62503 D3 1.38795 0.00001 0.00000 0.00025 0.00025 1.38819 D4 1.74356 0.00001 0.00000 0.00031 0.00031 1.74388 D5 -0.31751 0.00002 0.00000 0.00194 0.00194 -0.31557 D6 -3.10253 0.00000 0.00000 -0.00016 -0.00016 -3.10268 D7 -2.33999 0.00001 0.00000 0.00046 0.00046 -2.33952 D8 -1.98437 0.00001 0.00000 0.00053 0.00053 -1.98384 D9 1.61074 0.00001 0.00000 0.00156 0.00156 1.61230 D10 -1.17428 -0.00001 0.00000 -0.00053 -0.00053 -1.17482 D11 -0.41174 0.00000 0.00000 0.00008 0.00008 -0.41166 D12 -0.05612 0.00000 0.00000 0.00015 0.00015 -0.05597 D13 2.02235 0.00001 0.00000 0.00161 0.00161 2.02396 D14 -0.76267 -0.00001 0.00000 -0.00049 -0.00049 -0.76316 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 0.35549 0.00000 0.00000 0.00019 0.00019 0.35568 D17 2.54974 0.00000 0.00000 0.00015 0.00015 2.54989 D18 3.00855 0.00000 0.00000 0.00024 0.00024 3.00879 D19 -1.98416 0.00000 0.00000 0.00050 0.00050 -1.98366 D20 2.15590 0.00000 0.00000 -0.00034 -0.00034 2.15555 D21 0.39409 0.00000 0.00000 0.00025 0.00025 0.39434 D22 0.85290 0.00001 0.00000 0.00034 0.00034 0.85323 D23 2.14337 0.00001 0.00000 0.00060 0.00060 2.14397 D24 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D25 2.07078 0.00000 0.00000 0.00019 0.00019 2.07097 D26 2.52959 0.00000 0.00000 0.00027 0.00027 2.52987 D27 -2.46311 0.00000 0.00000 0.00053 0.00053 -2.46258 D28 1.67694 -0.00001 0.00000 -0.00031 -0.00031 1.67663 D29 3.09919 0.00000 0.00000 0.00012 0.00012 3.09930 D30 -2.72519 0.00000 0.00000 0.00020 0.00020 -2.72499 D31 -1.43471 0.00000 0.00000 0.00046 0.00046 -1.43425 D32 2.70535 0.00000 0.00000 -0.00038 -0.00038 2.70496 D33 2.02944 0.00000 0.00000 -0.00003 -0.00003 2.02941 D34 3.10246 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 16.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 6 12:45:47 2011.