Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64734/Gau-12087.inp -scrdir=/home/scan-user-1/run/64734/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2845847.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19317 -0.50842 -2.41918 C -0.28089 0.72963 -3.04177 H -0.38211 0.74755 -4.11249 H -0.22471 -1.42055 -2.98193 H -0.09094 -0.58758 -1.35301 C -0.24652 1.94607 -2.37307 H -0.31811 2.87646 -2.9012 H -0.14695 1.98952 -1.3046 C 2.0055 -0.49061 -2.34487 C 2.0055 0.73714 -1.69626 H 2.0055 0.73714 -0.62062 H 2.0055 -1.41225 -1.79693 H 2.0055 -0.55195 -3.4171 C 2.0055 1.96489 -2.34487 H 2.0055 2.88653 -1.79693 H 2.0055 2.02622 -3.4171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6283 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.4149 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.0756 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6837 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.6529 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.6478 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.6906 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.6551 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.4989 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.3213 calculate D2E/DX2 analytically ! ! R17 R(5,10) 2.5035 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.6441 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.2523 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.5076 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4836 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5573 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.5209 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3908 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.8686 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 124.8969 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 81.1601 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 78.1452 calculate D2E/DX2 analytically ! ! A8 A(5,1,12) 68.6739 calculate D2E/DX2 analytically ! ! A9 A(5,1,13) 108.7976 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 49.9221 calculate D2E/DX2 analytically ! ! A11 A(10,1,13) 50.252 calculate D2E/DX2 analytically ! ! A12 A(12,1,13) 44.2242 calculate D2E/DX2 analytically ! ! A13 A(1,2,3) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(1,2,14) 103.8588 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 116.3846 calculate D2E/DX2 analytically ! ! A17 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(3,2,9) 110.2574 calculate D2E/DX2 analytically ! ! A19 A(3,2,10) 125.8677 calculate D2E/DX2 analytically ! ! A20 A(3,2,13) 87.0319 calculate D2E/DX2 analytically ! ! A21 A(3,2,14) 109.2781 calculate D2E/DX2 analytically ! ! A22 A(3,2,16) 86.1117 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 104.607 calculate D2E/DX2 analytically ! ! A24 A(6,2,13) 118.0938 calculate D2E/DX2 analytically ! ! A25 A(9,2,14) 54.3744 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 61.6477 calculate D2E/DX2 analytically ! ! A27 A(10,2,13) 47.8609 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 47.791 calculate D2E/DX2 analytically ! ! A29 A(13,2,14) 61.6499 calculate D2E/DX2 analytically ! ! A30 A(13,2,16) 58.1794 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(2,6,15) 117.4795 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,6,10) 125.4284 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 81.2398 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 79.9492 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 70.9121 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 109.4417 calculate D2E/DX2 analytically ! ! A40 A(10,6,15) 49.2886 calculate D2E/DX2 analytically ! ! A41 A(10,6,16) 49.4616 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.124 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 48.9022 calculate D2E/DX2 analytically ! ! A44 A(2,9,5) 50.2465 calculate D2E/DX2 analytically ! ! A45 A(2,9,12) 121.5697 calculate D2E/DX2 analytically ! ! A46 A(4,9,5) 44.5488 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 116.6237 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 79.0709 calculate D2E/DX2 analytically ! ! A49 A(4,9,13) 73.9919 calculate D2E/DX2 analytically ! ! A50 A(5,9,12) 75.2695 calculate D2E/DX2 analytically ! ! A51 A(5,9,13) 115.1007 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A53 A(10,9,13) 121.1212 calculate D2E/DX2 analytically ! ! A54 A(12,9,13) 117.4591 calculate D2E/DX2 analytically ! ! A55 A(1,10,6) 55.5132 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 64.1448 calculate D2E/DX2 analytically ! ! A57 A(1,10,11) 105.965 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 106.8899 calculate D2E/DX2 analytically ! ! A59 A(2,10,5) 49.1826 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 49.0296 calculate D2E/DX2 analytically ! ! A61 A(2,10,11) 120.4762 calculate D2E/DX2 analytically ! ! A62 A(5,10,6) 64.1388 calculate D2E/DX2 analytically ! ! A63 A(5,10,8) 61.7433 calculate D2E/DX2 analytically ! ! A64 A(5,10,11) 82.1197 calculate D2E/DX2 analytically ! ! A65 A(5,10,14) 122.1342 calculate D2E/DX2 analytically ! ! A66 A(6,10,9) 106.5411 calculate D2E/DX2 analytically ! ! A67 A(6,10,11) 104.8312 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 120.7867 calculate D2E/DX2 analytically ! ! A69 A(8,10,11) 81.062 calculate D2E/DX2 analytically ! ! A70 A(9,10,11) 117.8473 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 124.3054 calculate D2E/DX2 analytically ! ! A72 A(11,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A73 A(2,14,7) 48.3306 calculate D2E/DX2 analytically ! ! A74 A(2,14,8) 49.6363 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 121.8028 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.3591 calculate D2E/DX2 analytically ! ! A77 A(7,14,10) 114.6328 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 78.7422 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 76.258 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 76.6311 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 115.7103 calculate D2E/DX2 analytically ! ! A82 A(10,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A83 A(10,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -120.9926 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) -100.1637 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) 59.0074 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) 79.8363 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,3) 98.2308 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -81.7692 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,14) -22.7618 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,16) -1.9329 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,6) 144.9568 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,8) 170.7782 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,11) -117.7767 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,14) 115.7376 calculate D2E/DX2 analytically ! ! D17 D(12,1,10,6) 178.6746 calculate D2E/DX2 analytically ! ! D18 D(12,1,10,8) -155.504 calculate D2E/DX2 analytically ! ! D19 D(12,1,10,11) -84.0589 calculate D2E/DX2 analytically ! ! D20 D(12,1,10,14) 149.4553 calculate D2E/DX2 analytically ! ! D21 D(13,1,10,6) 119.8955 calculate D2E/DX2 analytically ! ! D22 D(13,1,10,8) 145.7168 calculate D2E/DX2 analytically ! ! D23 D(13,1,10,11) -142.8381 calculate D2E/DX2 analytically ! ! D24 D(13,1,10,14) 90.6762 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,15) 83.3063 calculate D2E/DX2 analytically ! ! D28 D(3,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(3,2,6,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(3,2,6,15) -96.6937 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) 122.8434 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) -57.1566 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,15) 26.1497 calculate D2E/DX2 analytically ! ! D34 D(13,2,6,7) 102.4523 calculate D2E/DX2 analytically ! ! D35 D(13,2,6,8) -77.5477 calculate D2E/DX2 analytically ! ! D36 D(13,2,6,15) 5.7586 calculate D2E/DX2 analytically ! ! D37 D(3,2,9,4) -81.544 calculate D2E/DX2 analytically ! ! D38 D(3,2,9,5) -141.2456 calculate D2E/DX2 analytically ! ! D39 D(3,2,9,12) -115.3126 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,4) 150.8138 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,5) 91.1123 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,12) 117.0453 calculate D2E/DX2 analytically ! ! D43 D(14,2,9,4) 178.7566 calculate D2E/DX2 analytically ! ! D44 D(14,2,9,5) 119.0551 calculate D2E/DX2 analytically ! ! D45 D(14,2,9,12) 144.9881 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,4) -155.2068 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,5) 145.0917 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,12) 171.0247 calculate D2E/DX2 analytically ! ! D49 D(3,2,10,5) -137.129 calculate D2E/DX2 analytically ! ! D50 D(3,2,10,8) 137.3723 calculate D2E/DX2 analytically ! ! D51 D(3,2,10,11) 178.8005 calculate D2E/DX2 analytically ! ! D52 D(13,2,10,5) -94.8918 calculate D2E/DX2 analytically ! ! D53 D(13,2,10,8) 179.6095 calculate D2E/DX2 analytically ! ! D54 D(13,2,10,11) -138.9623 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,5) -176.885 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.6163 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,11) 139.0445 calculate D2E/DX2 analytically ! ! D58 D(9,2,13,1) 58.3899 calculate D2E/DX2 analytically ! ! D59 D(1,2,14,7) -150.6268 calculate D2E/DX2 analytically ! ! D60 D(1,2,14,8) -92.0211 calculate D2E/DX2 analytically ! ! D61 D(1,2,14,15) -119.8767 calculate D2E/DX2 analytically ! ! D62 D(3,2,14,7) 82.7896 calculate D2E/DX2 analytically ! ! D63 D(3,2,14,8) 141.3953 calculate D2E/DX2 analytically ! ! D64 D(3,2,14,15) 113.5398 calculate D2E/DX2 analytically ! ! D65 D(9,2,14,7) -175.6372 calculate D2E/DX2 analytically ! ! D66 D(9,2,14,8) -117.0316 calculate D2E/DX2 analytically ! ! D67 D(9,2,14,15) -144.8871 calculate D2E/DX2 analytically ! ! D68 D(13,2,14,7) 158.2495 calculate D2E/DX2 analytically ! ! D69 D(13,2,14,8) -143.1448 calculate D2E/DX2 analytically ! ! D70 D(13,2,14,15) -171.0003 calculate D2E/DX2 analytically ! ! D71 D(1,5,9,10) 111.7073 calculate D2E/DX2 analytically ! ! D72 D(7,6,10,1) -144.693 calculate D2E/DX2 analytically ! ! D73 D(7,6,10,5) -170.708 calculate D2E/DX2 analytically ! ! D74 D(7,6,10,9) -118.4493 calculate D2E/DX2 analytically ! ! D75 D(7,6,10,11) 115.9087 calculate D2E/DX2 analytically ! ! D76 D(15,6,10,1) -175.5185 calculate D2E/DX2 analytically ! ! D77 D(15,6,10,5) 158.4665 calculate D2E/DX2 analytically ! ! D78 D(15,6,10,9) -149.2748 calculate D2E/DX2 analytically ! ! D79 D(15,6,10,11) 85.0832 calculate D2E/DX2 analytically ! ! D80 D(16,6,10,1) -117.5977 calculate D2E/DX2 analytically ! ! D81 D(16,6,10,5) -143.6128 calculate D2E/DX2 analytically ! ! D82 D(16,6,10,9) -91.354 calculate D2E/DX2 analytically ! ! D83 D(16,6,10,11) 143.004 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,2) 114.157 calculate D2E/DX2 analytically ! ! D85 D(6,8,10,14) 59.9338 calculate D2E/DX2 analytically ! ! D86 D(4,9,10,6) -24.0082 calculate D2E/DX2 analytically ! ! D87 D(4,9,10,8) -3.0204 calculate D2E/DX2 analytically ! ! D88 D(4,9,10,11) 93.3077 calculate D2E/DX2 analytically ! ! D89 D(4,9,10,14) -86.6923 calculate D2E/DX2 analytically ! ! D90 D(12,9,10,6) -117.3159 calculate D2E/DX2 analytically ! ! D91 D(12,9,10,8) -96.3281 calculate D2E/DX2 analytically ! ! D92 D(12,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D93 D(12,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D94 D(13,9,10,6) 62.6841 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,8) 83.6719 calculate D2E/DX2 analytically ! ! D96 D(13,9,10,11) -180.0 calculate D2E/DX2 analytically ! ! D97 D(13,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D98 D(1,10,14,7) 27.4161 calculate D2E/DX2 analytically ! ! D99 D(1,10,14,15) 119.0455 calculate D2E/DX2 analytically ! ! D100 D(1,10,14,16) -60.9545 calculate D2E/DX2 analytically ! ! D101 D(5,10,14,7) 6.9238 calculate D2E/DX2 analytically ! ! D102 D(5,10,14,15) 98.5532 calculate D2E/DX2 analytically ! ! D103 D(5,10,14,16) -81.4468 calculate D2E/DX2 analytically ! ! D104 D(9,10,14,7) 88.3706 calculate D2E/DX2 analytically ! ! D105 D(9,10,14,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(11,10,14,7) -91.6294 calculate D2E/DX2 analytically ! ! D108 D(11,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(11,10,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193172 -0.508416 -2.419184 2 6 0 -0.280886 0.729630 -3.041773 3 1 0 -0.382111 0.747545 -4.112494 4 1 0 -0.224712 -1.420549 -2.981932 5 1 0 -0.090936 -0.587584 -1.353013 6 6 0 -0.246523 1.946069 -2.373071 7 1 0 -0.318113 2.876455 -2.901204 8 1 0 -0.146953 1.989519 -1.304597 9 6 0 2.005501 -0.490611 -2.344873 10 6 0 2.005501 0.737138 -1.696259 11 1 0 2.005501 0.737138 -0.620615 12 1 0 2.005501 -1.412251 -1.796925 13 1 0 2.005501 -0.551945 -3.417104 14 6 0 2.005501 1.964887 -2.344873 15 1 0 2.005501 2.886527 -1.796925 16 1 0 2.005501 2.026221 -3.417104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 2.116704 1.075644 0.000000 4 H 1.072226 2.151745 2.450220 0.000000 5 H 1.073983 2.150126 3.079300 1.834422 0.000000 6 C 2.455497 1.388549 2.116704 3.421302 2.735712 7 H 3.421302 2.151745 2.450220 4.298778 3.801062 8 H 2.735712 2.150126 3.079300 3.801062 2.578166 9 C 2.200000 2.683695 3.218416 2.498896 2.321258 10 C 2.628343 2.652928 3.396908 3.358931 2.503548 11 H 3.101680 3.330109 4.230132 3.899395 2.585796 12 H 2.457292 3.371181 3.965762 2.525502 2.296123 13 H 2.414933 2.647805 2.805874 2.432632 2.942242 14 C 3.310122 2.690556 3.210466 4.103763 3.448759 15 H 4.092310 3.380742 3.954464 4.992895 4.081856 16 H 3.500627 2.655106 2.796295 4.128372 3.935415 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.318104 4.128658 3.444746 0.000000 10 C 2.644088 3.380496 2.520895 1.388549 0.000000 11 H 3.099069 3.895760 2.582507 2.116704 1.075644 12 H 4.084344 5.001161 4.055549 1.072226 2.151745 13 H 3.521603 4.173639 3.943955 1.073983 2.150126 14 C 2.252279 2.557272 2.390782 2.455497 1.388549 15 H 2.507592 2.572686 2.383289 3.421302 2.151745 16 H 2.483554 2.527495 3.016138 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 2.450220 0.000000 13 H 3.079300 1.834422 0.000000 14 C 2.116704 3.421302 2.735712 0.000000 15 H 2.450220 4.298778 3.801062 1.072226 0.000000 16 H 3.079300 3.801062 2.578166 1.073983 1.834422 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 0.131899 -1.616071 -0.255518 2 6 0 1.054175 -0.763283 0.336283 3 1 0 1.368761 -0.982766 1.341207 4 1 0 -0.257776 -2.467395 0.267041 5 1 0 -0.218286 -1.446499 -1.256546 6 6 0 1.597059 0.354201 -0.283857 7 1 0 2.307243 0.981910 0.217429 8 1 0 1.320069 0.622201 -1.286300 9 6 0 -1.597670 -0.358102 0.260335 10 6 0 -1.017016 0.745994 -0.349487 11 1 0 -1.242788 0.924152 -1.385970 12 1 0 -2.250760 -1.015517 -0.279058 13 1 0 -1.408424 -0.585485 1.292770 14 6 0 -0.164082 1.635230 0.290692 15 1 0 0.258986 2.474158 -0.225912 16 1 0 0.096782 1.507428 1.324644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4049783 4.0025915 2.4433292 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 230.2811331631 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.577885640 A.U. after 13 cycles Convg = 0.7770D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.50D-02 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.45D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.74D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.50D-07 7.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.42D-10 4.58D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.39D-12 3.70D-07. Inverted reduced A of dimension 229 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. ********************************************************************** 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 -- -11.17180 -11.17111 -11.17051 -11.17029 -11.15698 Alpha occ. eigenvalues -- -11.15456 -1.09597 -1.02882 -0.95036 -0.87310 Alpha occ. eigenvalues -- -0.76219 -0.75396 -0.65453 -0.63938 -0.61449 Alpha occ. eigenvalues -- -0.58154 -0.54053 -0.51898 -0.50317 -0.49923 Alpha occ. eigenvalues -- -0.47957 -0.29773 -0.27698 Alpha virt. eigenvalues -- 0.13123 0.18937 0.26882 0.27700 0.28380 Alpha virt. eigenvalues -- 0.29553 0.33117 0.34441 0.37139 0.37217 Alpha virt. eigenvalues -- 0.38515 0.39126 0.42290 0.52856 0.55730 Alpha virt. eigenvalues -- 0.57673 0.60660 0.89040 0.89361 0.91199 Alpha virt. eigenvalues -- 0.94004 0.96972 1.00722 1.03812 1.05355 Alpha virt. eigenvalues -- 1.05898 1.08707 1.11069 1.16163 1.17722 Alpha virt. eigenvalues -- 1.22330 1.29191 1.31014 1.32138 1.34673 Alpha virt. eigenvalues -- 1.35884 1.37249 1.41402 1.42476 1.42896 Alpha virt. eigenvalues -- 1.48655 1.55412 1.61260 1.64110 1.72075 Alpha virt. eigenvalues -- 1.77703 1.82167 2.13901 2.15792 2.26602 Alpha virt. eigenvalues -- 2.72342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359681 0.445784 -0.038788 0.391993 0.401254 -0.093218 2 C 0.445784 5.310801 0.404898 -0.046052 -0.050390 0.461601 3 H -0.038788 0.404898 0.454135 -0.001314 0.001836 -0.038085 4 H 0.391993 -0.046052 -0.001314 0.454564 -0.020653 0.002343 5 H 0.401254 -0.050390 0.001836 -0.020653 0.460240 0.001843 6 C -0.093218 0.461601 -0.038085 0.002343 0.001843 5.334415 7 H 0.002346 -0.046107 -0.001338 -0.000044 0.000009 0.391438 8 H 0.001712 -0.050722 0.001837 0.000008 0.001357 0.400532 9 C 0.054687 -0.047467 0.000361 -0.005229 -0.018331 -0.014264 10 C -0.054473 -0.081329 0.000495 0.000976 -0.006647 -0.050504 11 H 0.000266 0.000701 0.000004 -0.000005 0.000712 0.000186 12 H -0.007458 0.000925 -0.000008 -0.000541 -0.000929 0.000085 13 H -0.012610 -0.003306 0.000452 -0.000652 0.001125 0.000409 14 C -0.014719 -0.045106 0.000326 0.000071 0.000465 0.045601 15 H 0.000077 0.000694 -0.000006 0.000000 -0.000003 -0.005131 16 H 0.000384 -0.002937 0.000409 0.000000 0.000015 -0.009706 7 8 9 10 11 12 1 C 0.002346 0.001712 0.054687 -0.054473 0.000266 -0.007458 2 C -0.046107 -0.050722 -0.047467 -0.081329 0.000701 0.000925 3 H -0.001338 0.001837 0.000361 0.000495 0.000004 -0.000008 4 H -0.000044 0.000008 -0.005229 0.000976 -0.000005 -0.000541 5 H 0.000009 0.001357 -0.018331 -0.006647 0.000712 -0.000929 6 C 0.391438 0.400532 -0.014264 -0.050504 0.000186 0.000085 7 H 0.454825 -0.020971 0.000055 0.000774 -0.000003 0.000000 8 H -0.020971 0.460012 0.000410 -0.005869 0.000652 -0.000004 9 C 0.000055 0.000410 5.355085 0.446549 -0.039254 0.392527 10 C 0.000774 -0.005869 0.446549 5.333693 0.404092 -0.047101 11 H -0.000003 0.000652 -0.039254 0.404092 0.454840 -0.001265 12 H 0.000000 -0.000004 0.392527 -0.047101 -0.001265 0.456586 13 H 0.000000 0.000015 0.398362 -0.049967 0.001843 -0.020294 14 C -0.003202 -0.014399 -0.092930 0.463120 -0.038399 0.002355 15 H -0.000430 -0.000562 0.002359 -0.047138 -0.001292 -0.000045 16 H -0.000363 0.000849 0.001504 -0.050396 0.001847 0.000007 13 14 15 16 1 C -0.012610 -0.014719 0.000077 0.000384 2 C -0.003306 -0.045106 0.000694 -0.002937 3 H 0.000452 0.000326 -0.000006 0.000409 4 H -0.000652 0.000071 0.000000 0.000000 5 H 0.001125 0.000465 -0.000003 0.000015 6 C 0.000409 0.045601 -0.005131 -0.009706 7 H 0.000000 -0.003202 -0.000430 -0.000363 8 H 0.000015 -0.014399 -0.000562 0.000849 9 C 0.398362 -0.092930 0.002359 0.001504 10 C -0.049967 0.463120 -0.047138 -0.050396 11 H 0.001843 -0.038399 -0.001292 0.001847 12 H -0.020294 0.002355 -0.000045 0.000007 13 H 0.453337 0.001632 0.000007 0.001400 14 C 0.001632 5.329996 0.392095 0.398147 15 H 0.000007 0.392095 0.456622 -0.020636 16 H 0.001400 0.398147 -0.020636 0.454733 Mulliken atomic charges: 1 1 C -0.436916 2 C -0.251987 3 H 0.214787 4 H 0.224536 5 H 0.228097 6 C -0.427544 7 H 0.223012 8 H 0.225145 9 C -0.434422 10 C -0.256275 11 H 0.215077 12 H 0.225160 13 H 0.228248 14 C -0.425052 15 H 0.223390 16 H 0.224744 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015717 2 C -0.037200 6 C 0.020613 9 C 0.018987 10 C -0.041199 14 C 0.023082 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.829464 2 C -0.521128 3 H 0.475925 4 H 0.518319 5 H 0.326794 6 C -0.834245 7 H 0.524718 8 H 0.330511 9 C -0.834429 10 C -0.494248 11 H 0.459052 12 H 0.506005 13 H 0.348817 14 C -0.839098 15 H 0.511276 16 H 0.351196 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015649 2 C -0.045203 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.020983 7 H 0.000000 8 H 0.000000 9 C 0.020393 10 C -0.035197 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.023374 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 575.3077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0253 Y= 0.0209 Z= 0.0361 Tot= 0.0488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5029 YY= -39.0519 ZZ= -36.6181 XY= 5.4981 XZ= 2.2197 YZ= -1.6443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1119 YY= 0.3390 ZZ= 2.7729 XY= 5.4981 XZ= 2.2197 YZ= -1.6443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9388 YYY= 0.1062 ZZZ= 0.2948 XYY= 0.1153 XXY= -0.2548 XXZ= 0.4767 XZZ= -0.4257 YZZ= 0.2809 YYZ= 0.4973 XYZ= -0.4420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.3717 YYYY= -341.1821 ZZZZ= -90.8438 XXXY= 24.6304 XXXZ= 12.5983 YYYX= 22.5289 YYYZ= -10.3880 ZZZX= 4.5680 ZZZY= -3.3924 XXYY= -120.8420 XXZZ= -74.0843 YYZZ= -72.1794 XXYZ= -1.4692 YYXZ= 3.5251 ZZXY= 2.6572 N-N= 2.302811331631D+02 E-N=-9.987246627110D+02 KE= 2.311381991832D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.702 6.049 75.302 -0.610 0.409 48.155 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038394487 0.016148778 -0.005586517 2 6 -0.058296673 0.004510368 0.008063534 3 1 0.000887481 0.000081758 -0.000239147 4 1 -0.008907107 -0.000019645 0.001029095 5 1 -0.021689679 -0.001610819 -0.001934053 6 6 0.034173467 -0.020589289 -0.011612979 7 1 -0.007076142 -0.000353908 0.000757669 8 1 -0.017999843 0.000943046 -0.002142275 9 6 -0.039481229 0.016707874 0.003663050 10 6 0.066919767 0.006364767 -0.006728779 11 1 -0.000925682 0.000033283 0.000329565 12 1 0.010387462 0.000325466 -0.000420844 13 1 0.016260082 -0.000500694 0.002731478 14 6 -0.034438888 -0.022303487 0.009609604 15 1 0.008558432 -0.000317115 -0.000263246 16 1 0.013234066 0.000579617 0.002743844 ------------------------------------------------------------------- Cartesian Forces: Max 0.066919767 RMS 0.018676941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014742131 RMS 0.003086786 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02330 0.00254 0.00526 0.00651 0.00736 Eigenvalues --- 0.00807 0.00925 0.00946 0.01081 0.01189 Eigenvalues --- 0.01208 0.01232 0.01239 0.01264 0.01303 Eigenvalues --- 0.01516 0.01591 0.01902 0.02004 0.02245 Eigenvalues --- 0.03170 0.03477 0.03665 0.04525 0.05848 Eigenvalues --- 0.06406 0.06469 0.07742 0.19073 0.23832 Eigenvalues --- 0.24030 0.26744 0.26990 0.28960 0.29188 Eigenvalues --- 0.29672 0.31861 0.32283 0.32407 0.33989 Eigenvalues --- 0.39025 0.39094 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 0.30291 -0.29163 -0.19565 0.19516 0.18544 R22 R23 R7 D92 D93 1 -0.18307 -0.13580 0.13315 0.12938 0.12871 RFO step: Lambda0=3.474530754D-04 Lambda=-2.77674683D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.01305328 RMS(Int)= 0.00054290 Iteration 2 RMS(Cart)= 0.00030412 RMS(Int)= 0.00045695 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.00928 0.00000 -0.01870 -0.01864 2.60534 R2 2.02621 -0.00104 0.00000 -0.00005 0.00000 2.02621 R3 2.02953 -0.00308 0.00000 -0.00599 -0.00588 2.02365 R4 4.15740 -0.00133 0.00000 -0.02032 -0.02001 4.13738 R5 4.96685 -0.00047 0.00000 0.04071 0.04066 5.00750 R6 4.64361 0.00232 0.00000 0.03347 0.03330 4.67691 R7 4.56356 0.00012 0.00000 0.01638 0.01615 4.57971 R8 2.03267 0.00016 0.00000 -0.00026 -0.00026 2.03241 R9 2.62398 -0.01349 0.00000 -0.01434 -0.01385 2.61013 R10 5.07145 -0.00145 0.00000 0.02528 0.02535 5.09680 R11 5.01331 0.00818 0.00000 0.11039 0.11013 5.12343 R12 5.00363 0.00282 0.00000 0.05840 0.05858 5.06220 R13 5.08441 -0.00232 0.00000 0.00763 0.00745 5.09186 R14 5.01742 0.00162 0.00000 0.04890 0.04902 5.06644 R15 4.72223 0.00217 0.00000 0.02606 0.02600 4.74823 R16 4.38654 0.00151 0.00000 0.03996 0.03951 4.42605 R17 4.73102 0.00515 0.00000 0.09185 0.09218 4.82320 R18 2.02621 -0.00141 0.00000 0.00012 0.00014 2.02636 R19 2.02953 -0.00228 0.00000 -0.00511 -0.00473 2.02481 R20 4.99660 -0.00163 0.00000 0.01881 0.01859 5.01519 R21 4.25619 -0.00074 0.00000 -0.07404 -0.07373 4.18246 R22 4.73866 0.00264 0.00000 -0.00370 -0.00401 4.73466 R23 4.69324 -0.00065 0.00000 -0.02269 -0.02292 4.67032 R24 4.83254 0.00238 0.00000 -0.01622 -0.01633 4.81621 R25 4.76380 0.00353 0.00000 0.07746 0.07772 4.84152 R26 4.51792 0.00052 0.00000 0.00057 0.00006 4.51798 R27 2.62398 -0.01059 0.00000 -0.02072 -0.02052 2.60346 R28 2.02621 -0.00121 0.00000 -0.00043 -0.00035 2.02586 R29 2.02953 -0.00238 0.00000 -0.00478 -0.00473 2.02480 R30 2.03267 0.00033 0.00000 0.00013 0.00013 2.03281 R31 2.62398 -0.01474 0.00000 -0.01641 -0.01568 2.60829 R32 2.02621 -0.00162 0.00000 -0.00047 -0.00035 2.02586 R33 2.02953 -0.00162 0.00000 -0.00369 -0.00343 2.02610 A1 2.11917 -0.00152 0.00000 -0.00344 -0.00448 2.11469 A2 2.11396 0.00342 0.00000 0.00597 0.00435 2.11832 A3 2.09210 0.00185 0.00000 0.02147 0.02153 2.11364 A4 2.05005 -0.00190 0.00000 -0.00253 -0.00369 2.04636 A5 2.17986 -0.00027 0.00000 0.01497 0.01473 2.19460 A6 1.41651 0.00217 0.00000 0.02051 0.02063 1.43714 A7 1.36389 0.00156 0.00000 0.02695 0.02692 1.39081 A8 1.19859 0.00132 0.00000 0.03277 0.03280 1.23139 A9 1.89888 0.00113 0.00000 0.02888 0.02869 1.92756 A10 0.87131 -0.00287 0.00000 -0.01227 -0.01242 0.85888 A11 0.87706 -0.00179 0.00000 -0.00999 -0.01023 0.86683 A12 0.77186 -0.00148 0.00000 -0.00630 -0.00645 0.76541 A13 2.05682 0.00148 0.00000 0.00711 0.00701 2.06384 A14 2.16954 -0.00308 0.00000 -0.01303 -0.01453 2.15501 A15 1.81268 -0.00534 0.00000 -0.02853 -0.02883 1.78385 A16 2.03129 -0.00487 0.00000 -0.03613 -0.03634 1.99495 A17 2.05682 0.00160 0.00000 0.00592 0.00571 2.06253 A18 1.92435 0.00052 0.00000 0.00443 0.00439 1.92874 A19 2.19681 -0.00112 0.00000 -0.00609 -0.00611 2.19070 A20 1.51899 0.00104 0.00000 0.00851 0.00851 1.52750 A21 1.90726 0.00088 0.00000 0.00457 0.00460 1.91186 A22 1.50293 0.00114 0.00000 0.00742 0.00751 1.51044 A23 1.82574 -0.00456 0.00000 -0.03981 -0.04006 1.78567 A24 2.06113 -0.00435 0.00000 -0.04902 -0.04913 2.01200 A25 0.94901 -0.00526 0.00000 -0.01371 -0.01395 0.93507 A26 1.07595 -0.00459 0.00000 -0.01969 -0.01982 1.05613 A27 0.83533 -0.00269 0.00000 -0.01864 -0.01863 0.81670 A28 0.83411 -0.00306 0.00000 -0.01702 -0.01711 0.81700 A29 1.07599 -0.00468 0.00000 -0.01850 -0.01858 1.05741 A30 1.01542 -0.00412 0.00000 -0.02382 -0.02379 0.99163 A31 2.11917 -0.00188 0.00000 -0.00391 -0.00574 2.11344 A32 2.11396 0.00431 0.00000 0.00585 0.00338 2.11735 A33 2.05040 0.00197 0.00000 0.03610 0.03613 2.08653 A34 2.05005 -0.00243 0.00000 -0.00193 -0.00351 2.04654 A35 2.18914 -0.00114 0.00000 0.02267 0.02236 2.21149 A36 1.41790 0.00227 0.00000 0.02313 0.02331 1.44122 A37 1.39538 0.00111 0.00000 0.02839 0.02834 1.42372 A38 1.23765 0.00027 0.00000 0.03538 0.03538 1.27303 A39 1.91012 0.00049 0.00000 0.03778 0.03757 1.94769 A40 0.86025 -0.00374 0.00000 -0.00564 -0.00599 0.85426 A41 0.86327 -0.00207 0.00000 -0.00331 -0.00364 0.85962 A42 0.75266 -0.00145 0.00000 0.00090 0.00064 0.75330 A43 0.85350 -0.00248 0.00000 -0.00945 -0.00963 0.84388 A44 0.87697 -0.00160 0.00000 -0.00963 -0.00993 0.86703 A45 2.12179 0.00023 0.00000 0.02064 0.02043 2.14222 A46 0.77752 -0.00166 0.00000 -0.00754 -0.00770 0.76982 A47 2.03547 0.00246 0.00000 0.02863 0.02876 2.06422 A48 1.38005 0.00221 0.00000 0.02374 0.02383 1.40388 A49 1.29140 0.00067 0.00000 0.02245 0.02234 1.31374 A50 1.31370 0.00172 0.00000 0.03049 0.03059 1.34429 A51 2.00889 0.00014 0.00000 0.01570 0.01541 2.02429 A52 2.11917 -0.00113 0.00000 -0.00218 -0.00354 2.11564 A53 2.11396 0.00330 0.00000 0.00532 0.00394 2.11790 A54 2.05005 -0.00217 0.00000 -0.00313 -0.00412 2.04593 A55 0.96889 -0.00520 0.00000 -0.01651 -0.01667 0.95222 A56 1.11954 -0.00492 0.00000 -0.02572 -0.02576 1.09378 A57 1.84944 0.00050 0.00000 0.00970 0.00961 1.85905 A58 1.86558 -0.00444 0.00000 -0.04526 -0.04542 1.82016 A59 0.85840 -0.00290 0.00000 -0.02269 -0.02256 0.83584 A60 0.85573 -0.00323 0.00000 -0.02032 -0.02035 0.83537 A61 2.10271 -0.00078 0.00000 0.00065 0.00067 2.10337 A62 1.11943 -0.00505 0.00000 -0.02479 -0.02475 1.09468 A63 1.07762 -0.00472 0.00000 -0.03315 -0.03294 1.04469 A64 1.43326 0.00123 0.00000 0.01443 0.01452 1.44778 A65 2.13164 -0.00475 0.00000 -0.05855 -0.05855 2.07309 A66 1.85949 -0.00536 0.00000 -0.03564 -0.03583 1.82366 A67 1.82965 0.00086 0.00000 0.01084 0.01081 1.84045 A68 2.10812 -0.00536 0.00000 -0.04668 -0.04684 2.06129 A69 1.41480 0.00132 0.00000 0.01380 0.01397 1.42877 A70 2.05682 0.00121 0.00000 0.00647 0.00634 2.06316 A71 2.16954 -0.00253 0.00000 -0.01150 -0.01333 2.15621 A72 2.05682 0.00132 0.00000 0.00503 0.00484 2.06166 A73 0.84353 -0.00338 0.00000 -0.00331 -0.00365 0.83988 A74 0.86632 -0.00190 0.00000 -0.00346 -0.00386 0.86245 A75 2.12586 -0.00064 0.00000 0.02998 0.02968 2.15554 A76 0.75676 -0.00160 0.00000 0.00018 -0.00008 0.75667 A77 2.00072 0.00241 0.00000 0.04129 0.04143 2.04215 A78 1.37431 0.00235 0.00000 0.02871 0.02883 1.40314 A79 1.33095 -0.00032 0.00000 0.02533 0.02521 1.35616 A80 1.33747 0.00131 0.00000 0.03392 0.03400 1.37147 A81 2.01953 -0.00043 0.00000 0.02551 0.02518 2.04470 A82 2.11917 -0.00143 0.00000 -0.00196 -0.00420 2.11498 A83 2.11396 0.00409 0.00000 0.00385 0.00179 2.11575 A84 2.05005 -0.00266 0.00000 -0.00189 -0.00342 2.04663 D1 0.00000 -0.00423 0.00000 -0.05085 -0.05094 -0.05094 D2 3.14159 0.00057 0.00000 0.01533 0.01499 -3.12660 D3 -2.11172 -0.00217 0.00000 -0.03921 -0.03910 -2.15081 D4 -1.74819 -0.00354 0.00000 -0.04200 -0.04183 -1.79002 D5 3.14159 0.00330 0.00000 0.04537 0.04538 -3.09621 D6 0.00000 0.00810 0.00000 0.11155 0.11131 0.11131 D7 1.02987 0.00536 0.00000 0.05701 0.05722 1.08710 D8 1.39341 0.00399 0.00000 0.05422 0.05449 1.44789 D9 1.71445 -0.00103 0.00000 -0.01044 -0.01059 1.70386 D10 -1.42714 0.00377 0.00000 0.05574 0.05534 -1.37181 D11 -0.39727 0.00103 0.00000 0.00120 0.00125 -0.39602 D12 -0.03374 -0.00034 0.00000 -0.00159 -0.00149 -0.03522 D13 2.52997 0.00063 0.00000 0.00763 0.00768 2.53765 D14 2.98064 0.00131 0.00000 0.01249 0.01253 2.99317 D15 -2.05559 0.00031 0.00000 0.01128 0.01124 -2.04435 D16 2.02000 0.00101 0.00000 0.02582 0.02576 2.04576 D17 3.11846 0.00024 0.00000 -0.00343 -0.00328 3.11518 D18 -2.71406 0.00092 0.00000 0.00144 0.00157 -2.71248 D19 -1.46710 -0.00008 0.00000 0.00023 0.00028 -1.46682 D20 2.60849 0.00062 0.00000 0.01477 0.01481 2.62329 D21 2.09257 0.00011 0.00000 -0.00517 -0.00507 2.08750 D22 2.54324 0.00079 0.00000 -0.00030 -0.00022 2.54302 D23 -2.49299 -0.00021 0.00000 -0.00151 -0.00151 -2.49450 D24 1.58260 0.00049 0.00000 0.01303 0.01302 1.59561 D25 -3.14159 -0.00121 0.00000 0.00140 0.00169 -3.13991 D26 0.00000 -0.00778 0.00000 -0.11778 -0.11764 -0.11764 D27 1.45397 -0.00441 0.00000 -0.05108 -0.05070 1.40327 D28 0.00000 0.00359 0.00000 0.06758 0.06757 0.06757 D29 3.14159 -0.00297 0.00000 -0.05161 -0.05176 3.08984 D30 -1.68762 0.00040 0.00000 0.01510 0.01518 -1.67244 D31 2.14402 0.00167 0.00000 0.04548 0.04553 2.18955 D32 -0.99757 -0.00489 0.00000 -0.07370 -0.07380 -1.07137 D33 0.45640 -0.00152 0.00000 -0.00699 -0.00686 0.44953 D34 1.78813 0.00314 0.00000 0.05036 0.05022 1.83835 D35 -1.35346 -0.00342 0.00000 -0.06882 -0.06911 -1.42257 D36 0.10051 -0.00005 0.00000 -0.00212 -0.00217 0.09833 D37 -1.42321 -0.00052 0.00000 -0.00384 -0.00383 -1.42704 D38 -2.46520 -0.00016 0.00000 -0.00260 -0.00264 -2.46784 D39 -2.01258 -0.00005 0.00000 0.00498 0.00505 -2.00753 D40 2.63220 0.00023 0.00000 0.01272 0.01264 2.64483 D41 1.59021 0.00060 0.00000 0.01396 0.01382 1.60403 D42 2.04283 0.00071 0.00000 0.02154 0.02152 2.06434 D43 3.11989 0.00004 0.00000 -0.00319 -0.00315 3.11674 D44 2.07790 0.00041 0.00000 -0.00195 -0.00196 2.07594 D45 2.53052 0.00052 0.00000 0.00564 0.00573 2.53625 D46 -2.70887 0.00087 0.00000 0.00048 0.00058 -2.70829 D47 2.53233 0.00124 0.00000 0.00171 0.00176 2.53409 D48 2.98494 0.00134 0.00000 0.00930 0.00946 2.99440 D49 -2.39335 -0.00107 0.00000 -0.01040 -0.01026 -2.40361 D50 2.39760 0.00132 0.00000 0.00642 0.00639 2.40399 D51 3.12066 -0.00016 0.00000 -0.00126 -0.00123 3.11943 D52 -1.65617 -0.00169 0.00000 -0.01493 -0.01474 -1.67092 D53 3.13478 0.00070 0.00000 0.00188 0.00190 3.13668 D54 -2.42535 -0.00078 0.00000 -0.00580 -0.00571 -2.43106 D55 -3.08723 0.00021 0.00000 -0.00581 -0.00573 -3.09296 D56 1.70373 0.00260 0.00000 0.01101 0.01091 1.71464 D57 2.42678 0.00112 0.00000 0.00333 0.00330 2.43008 D58 1.01910 -0.00006 0.00000 -0.01867 -0.01834 1.00076 D59 -2.62893 -0.00097 0.00000 -0.00745 -0.00764 -2.63658 D60 -1.60607 -0.00070 0.00000 -0.00388 -0.00406 -1.61014 D61 -2.09224 -0.00124 0.00000 -0.01310 -0.01332 -2.10556 D62 1.44495 0.00006 0.00000 -0.00093 -0.00099 1.44396 D63 2.46781 0.00032 0.00000 0.00264 0.00259 2.47040 D64 1.98164 -0.00022 0.00000 -0.00658 -0.00667 1.97498 D65 -3.06545 -0.00098 0.00000 -0.00130 -0.00151 -3.06696 D66 -2.04259 -0.00072 0.00000 0.00227 0.00207 -2.04052 D67 -2.52876 -0.00126 0.00000 -0.00695 -0.00719 -2.53594 D68 2.76198 -0.00156 0.00000 -0.00260 -0.00283 2.75914 D69 -2.49835 -0.00130 0.00000 0.00097 0.00074 -2.49760 D70 -2.98452 -0.00184 0.00000 -0.00825 -0.00851 -2.99303 D71 1.94966 0.00046 0.00000 0.01914 0.01897 1.96863 D72 -2.52537 -0.00134 0.00000 -0.01040 -0.01056 -2.53593 D73 -2.97942 -0.00175 0.00000 -0.01226 -0.01238 -2.99180 D74 -2.06733 -0.00158 0.00000 -0.01821 -0.01842 -2.08575 D75 2.02299 -0.00059 0.00000 -0.01263 -0.01259 2.01040 D76 -3.06338 -0.00114 0.00000 -0.00157 -0.00186 -3.06524 D77 2.76576 -0.00155 0.00000 -0.00344 -0.00368 2.76208 D78 -2.60534 -0.00138 0.00000 -0.00939 -0.00972 -2.61506 D79 1.48498 -0.00039 0.00000 -0.00381 -0.00389 1.48109 D80 -2.05247 -0.00041 0.00000 0.00392 0.00363 -2.04884 D81 -2.50652 -0.00083 0.00000 0.00206 0.00181 -2.50471 D82 -1.59443 -0.00066 0.00000 -0.00389 -0.00423 -1.59866 D83 2.49589 0.00034 0.00000 0.00169 0.00160 2.49749 D84 1.99242 -0.00009 0.00000 0.01877 0.01861 2.01103 D85 1.04604 -0.00009 0.00000 -0.03616 -0.03550 1.01054 D86 -0.41902 0.00127 0.00000 0.00146 0.00159 -0.41743 D87 -0.05272 -0.00023 0.00000 -0.00177 -0.00155 -0.05427 D88 1.62853 -0.00090 0.00000 -0.00735 -0.00744 1.62109 D89 -1.51307 0.00421 0.00000 0.06469 0.06435 -1.44871 D90 -2.04755 -0.00255 0.00000 -0.04632 -0.04622 -2.09376 D91 -1.68124 -0.00405 0.00000 -0.04955 -0.04936 -1.73060 D92 0.00000 -0.00473 0.00000 -0.05513 -0.05524 -0.05524 D93 3.14159 0.00039 0.00000 0.01691 0.01655 -3.12504 D94 1.09404 0.00508 0.00000 0.04867 0.04891 1.14295 D95 1.46035 0.00358 0.00000 0.04544 0.04577 1.50612 D96 -3.14159 0.00290 0.00000 0.03987 0.03988 -3.10171 D97 0.00000 0.00802 0.00000 0.11190 0.11167 0.11167 D98 0.47850 -0.00175 0.00000 -0.00782 -0.00771 0.47079 D99 2.07774 0.00205 0.00000 0.05334 0.05346 2.13120 D100 -1.06386 -0.00459 0.00000 -0.06555 -0.06556 -1.12941 D101 0.12084 -0.00021 0.00000 -0.00258 -0.00267 0.11818 D102 1.72008 0.00359 0.00000 0.05858 0.05851 1.77858 D103 -1.42152 -0.00304 0.00000 -0.06031 -0.06051 -1.48203 D104 1.54236 -0.00493 0.00000 -0.06070 -0.06038 1.48198 D105 3.14159 -0.00113 0.00000 0.00046 0.00079 -3.14080 D106 0.00000 -0.00777 0.00000 -0.11844 -0.11823 -0.11823 D107 -1.59923 0.00018 0.00000 0.01133 0.01135 -1.58788 D108 0.00000 0.00398 0.00000 0.07249 0.07253 0.07253 D109 3.14159 -0.00265 0.00000 -0.04640 -0.04649 3.09510 Item Value Threshold Converged? Maximum Force 0.014742 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.076928 0.001800 NO RMS Displacement 0.013168 0.001200 NO Predicted change in Energy=-1.472758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188578 -0.495963 -2.425676 2 6 0 -0.307315 0.728210 -3.048634 3 1 0 -0.409106 0.746865 -4.119149 4 1 0 -0.243294 -1.410018 -2.983504 5 1 0 -0.125946 -0.575200 -1.359577 6 6 0 -0.227124 1.934168 -2.380053 7 1 0 -0.326564 2.864961 -2.903089 8 1 0 -0.172206 1.975540 -1.310780 9 6 0 1.999055 -0.476915 -2.339598 10 6 0 2.038359 0.736891 -1.689087 11 1 0 2.046209 0.737311 -0.613402 12 1 0 2.027376 -1.400123 -1.795396 13 1 0 2.026042 -0.537311 -3.409032 14 6 0 1.985691 1.952968 -2.339831 15 1 0 2.019833 2.875779 -1.795293 16 1 0 2.018162 2.012611 -3.409847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378686 0.000000 3 H 2.112133 1.075505 0.000000 4 H 1.072223 2.140177 2.443220 0.000000 5 H 1.070872 2.141188 3.072990 1.829707 0.000000 6 C 2.430865 1.381220 2.113590 3.398234 2.710818 7 H 3.397466 2.141789 2.443757 4.276546 3.775895 8 H 2.711381 2.143415 3.074525 3.776911 2.551626 9 C 2.189409 2.697110 3.234761 2.512653 2.342164 10 C 2.649857 2.711205 3.448969 3.389789 2.552328 11 H 3.130427 3.386667 4.280061 3.933221 2.645321 12 H 2.474916 3.398703 3.993222 2.562740 2.346749 13 H 2.423477 2.678802 2.843117 2.468314 2.971995 14 C 3.275986 2.694497 3.218029 4.085629 3.436793 15 H 4.079597 3.405663 3.978986 4.990155 4.086989 16 H 3.482993 2.681046 2.827871 4.124360 3.936696 6 7 8 9 10 6 C 0.000000 7 H 1.072302 0.000000 8 H 1.071482 1.830395 0.000000 9 C 3.281894 4.110251 3.433275 0.000000 10 C 2.653925 3.405194 2.562024 1.377692 0.000000 11 H 3.117942 3.924234 2.634561 2.111000 1.075714 12 H 4.067196 4.995894 4.058093 1.072040 2.139685 13 H 3.499109 4.167275 3.943270 1.071478 2.140550 14 C 2.213260 2.548629 2.390811 2.429920 1.380249 15 H 2.505472 2.594784 2.418723 3.396654 2.141604 16 H 2.471424 2.545789 3.034003 2.709897 2.142169 11 12 13 14 15 11 H 0.000000 12 H 2.442558 0.000000 13 H 3.072559 1.829827 0.000000 14 C 2.112355 3.397259 2.710408 0.000000 15 H 2.443483 4.275909 3.775365 1.072039 0.000000 16 H 3.073644 3.775353 2.549935 1.072168 1.830805 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 0.993702 -1.265888 -0.256317 2 6 0 1.330279 -0.061940 0.325060 3 1 0 1.722027 -0.072183 1.326629 4 1 0 1.160282 -2.194164 0.253798 5 1 0 0.638221 -1.317736 -1.265134 6 6 0 1.121267 1.161502 -0.280969 7 1 0 1.399502 2.075419 0.206034 8 1 0 0.777442 1.229931 -1.293478 9 6 0 -1.131027 -1.163018 0.261809 10 6 0 -1.295472 0.066311 -0.337976 11 1 0 -1.597564 0.092219 -1.370076 12 1 0 -1.346402 -2.071521 -0.264979 13 1 0 -0.866661 -1.247393 1.296728 14 6 0 -1.015111 1.263993 0.288157 15 1 0 -1.157912 2.199936 -0.214721 16 1 0 -0.750767 1.299731 1.326613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4852778 3.9695755 2.4491539 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 230.8268672205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.592583568 A.U. after 14 cycles Convg = 0.8438D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031160490 0.007354009 -0.005000285 2 6 -0.045458055 0.001905344 0.003964443 3 1 0.000771525 0.000057282 -0.000155600 4 1 -0.007069425 -0.000508684 0.001231588 5 1 -0.017707105 -0.001353028 -0.000219288 6 6 0.030409324 -0.009097559 -0.008322177 7 1 -0.005699554 0.000174545 0.001146556 8 1 -0.015129000 0.000788137 -0.000703650 9 6 -0.031985937 0.007171632 0.002859074 10 6 0.052001736 0.003337988 -0.002196135 11 1 -0.000478458 -0.000003039 0.000156797 12 1 0.008381716 -0.000275163 -0.000693511 13 1 0.013345541 -0.000438733 0.001022829 14 6 -0.030682360 -0.010021183 0.006068936 15 1 0.007091531 0.000290923 -0.000644184 16 1 0.011048031 0.000617528 0.001484607 ------------------------------------------------------------------- Cartesian Forces: Max 0.052001736 RMS 0.014542737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006422105 RMS 0.001946557 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 --- -0.02333 0.00254 0.00528 0.00660 0.00738 Eigenvalues --- 0.00806 0.00916 0.00946 0.01084 0.01191 Eigenvalues --- 0.01207 0.01232 0.01239 0.01264 0.01302 Eigenvalues --- 0.01514 0.01590 0.01900 0.02003 0.02238 Eigenvalues --- 0.03166 0.03474 0.03661 0.04524 0.05836 Eigenvalues --- 0.06388 0.06454 0.07714 0.19051 0.23822 Eigenvalues --- 0.24017 0.26739 0.26982 0.28950 0.29152 Eigenvalues --- 0.29676 0.31850 0.32269 0.32389 0.34005 Eigenvalues --- 0.39025 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.30301 0.29344 0.19619 -0.19546 -0.18624 R22 R23 R7 D93 D92 1 0.18388 0.13632 -0.13334 -0.12801 -0.12774 RFO step: Lambda0=4.230451889D-05 Lambda=-2.05979846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.01228713 RMS(Int)= 0.00062294 Iteration 2 RMS(Cart)= 0.00034343 RMS(Int)= 0.00051769 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60534 -0.00365 0.00000 -0.00394 -0.00384 2.60150 R2 2.02621 -0.00036 0.00000 0.00075 0.00092 2.02713 R3 2.02365 -0.00132 0.00000 -0.00190 -0.00151 2.02214 R4 4.13738 -0.00164 0.00000 -0.04759 -0.04758 4.08981 R5 5.00750 0.00086 0.00000 0.03235 0.03208 5.03958 R6 4.67691 0.00147 0.00000 0.01814 0.01777 4.69468 R7 4.57971 0.00018 0.00000 0.00690 0.00676 4.58647 R8 2.03241 0.00008 0.00000 -0.00034 -0.00034 2.03207 R9 2.61013 -0.00562 0.00000 -0.00404 -0.00373 2.60639 R10 5.09680 0.00007 0.00000 0.01512 0.01495 5.11175 R11 5.12343 0.00618 0.00000 0.10279 0.10274 5.22618 R12 5.06220 0.00281 0.00000 0.05949 0.05984 5.12204 R13 5.09186 -0.00042 0.00000 0.00805 0.00777 5.09963 R14 5.06644 0.00203 0.00000 0.05014 0.05054 5.11698 R15 4.74823 0.00120 0.00000 0.00809 0.00784 4.75607 R16 4.42605 0.00139 0.00000 0.03438 0.03397 4.46001 R17 4.82320 0.00471 0.00000 0.09800 0.09855 4.92175 R18 2.02636 -0.00048 0.00000 0.00091 0.00103 2.02739 R19 2.02481 -0.00100 0.00000 -0.00168 -0.00129 2.02352 R20 5.01519 0.00013 0.00000 0.02099 0.02067 5.03586 R21 4.18246 -0.00168 0.00000 -0.07301 -0.07305 4.10941 R22 4.73466 0.00129 0.00000 -0.00315 -0.00359 4.73107 R23 4.67032 -0.00068 0.00000 -0.02040 -0.02053 4.64979 R24 4.81621 0.00090 0.00000 -0.01742 -0.01769 4.79852 R25 4.84152 0.00359 0.00000 0.08357 0.08418 4.92570 R26 4.51798 0.00038 0.00000 0.00596 0.00558 4.52356 R27 2.60346 -0.00421 0.00000 -0.00433 -0.00401 2.59945 R28 2.02586 -0.00044 0.00000 0.00066 0.00089 2.02675 R29 2.02480 -0.00101 0.00000 -0.00158 -0.00136 2.02344 R30 2.03281 0.00015 0.00000 -0.00021 -0.00021 2.03260 R31 2.60829 -0.00618 0.00000 -0.00439 -0.00385 2.60445 R32 2.02586 -0.00058 0.00000 0.00074 0.00094 2.02680 R33 2.02610 -0.00070 0.00000 -0.00127 -0.00103 2.02507 A1 2.11469 -0.00080 0.00000 -0.00395 -0.00543 2.10926 A2 2.11832 0.00127 0.00000 -0.00267 -0.00498 2.11333 A3 2.11364 0.00146 0.00000 0.02563 0.02563 2.13926 A4 2.04636 -0.00095 0.00000 -0.00256 -0.00430 2.04206 A5 2.19460 0.00049 0.00000 0.02310 0.02286 2.21746 A6 1.43714 0.00147 0.00000 0.02317 0.02341 1.46056 A7 1.39081 0.00142 0.00000 0.03113 0.03116 1.42198 A8 1.23139 0.00156 0.00000 0.04262 0.04285 1.27423 A9 1.92756 0.00142 0.00000 0.04059 0.04055 1.96811 A10 0.85888 -0.00132 0.00000 -0.00673 -0.00701 0.85187 A11 0.86683 -0.00087 0.00000 -0.00616 -0.00651 0.86033 A12 0.76541 -0.00070 0.00000 -0.00308 -0.00332 0.76208 A13 2.06384 0.00073 0.00000 0.00449 0.00434 2.06818 A14 2.15501 -0.00172 0.00000 -0.01238 -0.01395 2.14105 A15 1.78385 -0.00302 0.00000 -0.02874 -0.02903 1.75482 A16 1.99495 -0.00301 0.00000 -0.03748 -0.03774 1.95722 A17 2.06253 0.00079 0.00000 0.00415 0.00394 2.06647 A18 1.92874 0.00030 0.00000 0.00278 0.00278 1.93153 A19 2.19070 -0.00058 0.00000 -0.00609 -0.00616 2.18454 A20 1.52750 0.00060 0.00000 0.00588 0.00598 1.53348 A21 1.91186 0.00049 0.00000 0.00398 0.00402 1.91588 A22 1.51044 0.00068 0.00000 0.00664 0.00676 1.51720 A23 1.78567 -0.00276 0.00000 -0.03355 -0.03384 1.75184 A24 2.01200 -0.00291 0.00000 -0.04416 -0.04440 1.96760 A25 0.93507 -0.00238 0.00000 -0.00729 -0.00760 0.92746 A26 1.05613 -0.00223 0.00000 -0.01407 -0.01432 1.04182 A27 0.81670 -0.00148 0.00000 -0.01561 -0.01578 0.80092 A28 0.81700 -0.00166 0.00000 -0.01514 -0.01533 0.80168 A29 1.05741 -0.00227 0.00000 -0.01389 -0.01411 1.04330 A30 0.99163 -0.00215 0.00000 -0.02011 -0.02024 0.97139 A31 2.11344 -0.00098 0.00000 -0.00427 -0.00596 2.10748 A32 2.11735 0.00166 0.00000 -0.00338 -0.00590 2.11144 A33 2.08653 0.00169 0.00000 0.03395 0.03400 2.12054 A34 2.04654 -0.00121 0.00000 -0.00404 -0.00570 2.04084 A35 2.21149 0.00002 0.00000 0.02323 0.02296 2.23445 A36 1.44122 0.00146 0.00000 0.02199 0.02219 1.46341 A37 1.42372 0.00113 0.00000 0.02830 0.02830 1.45203 A38 1.27303 0.00093 0.00000 0.03884 0.03904 1.31206 A39 1.94769 0.00102 0.00000 0.04038 0.04037 1.98805 A40 0.85426 -0.00169 0.00000 -0.00373 -0.00406 0.85020 A41 0.85962 -0.00097 0.00000 -0.00287 -0.00324 0.85639 A42 0.75330 -0.00062 0.00000 0.00091 0.00065 0.75395 A43 0.84388 -0.00110 0.00000 -0.00388 -0.00415 0.83973 A44 0.86703 -0.00080 0.00000 -0.00613 -0.00656 0.86048 A45 2.14222 0.00085 0.00000 0.02994 0.02976 2.17198 A46 0.76982 -0.00080 0.00000 -0.00413 -0.00439 0.76543 A47 2.06422 0.00192 0.00000 0.03369 0.03376 2.09799 A48 1.40388 0.00159 0.00000 0.02763 0.02784 1.43172 A49 1.31374 0.00098 0.00000 0.03025 0.03032 1.34407 A50 1.34429 0.00162 0.00000 0.03603 0.03625 1.38054 A51 2.02429 0.00063 0.00000 0.02554 0.02533 2.04963 A52 2.11564 -0.00063 0.00000 -0.00380 -0.00569 2.10995 A53 2.11790 0.00122 0.00000 -0.00247 -0.00446 2.11344 A54 2.04593 -0.00106 0.00000 -0.00268 -0.00423 2.04170 A55 0.95222 -0.00241 0.00000 -0.01050 -0.01074 0.94148 A56 1.09378 -0.00250 0.00000 -0.02073 -0.02093 1.07285 A57 1.85905 0.00045 0.00000 0.01056 0.01045 1.86950 A58 1.82016 -0.00285 0.00000 -0.04012 -0.04027 1.77989 A59 0.83584 -0.00165 0.00000 -0.01980 -0.01987 0.81597 A60 0.83537 -0.00180 0.00000 -0.01880 -0.01895 0.81643 A61 2.10337 -0.00025 0.00000 0.00315 0.00308 2.10646 A62 1.09468 -0.00257 0.00000 -0.02077 -0.02090 1.07378 A63 1.04469 -0.00261 0.00000 -0.03042 -0.03038 1.01430 A64 1.44778 0.00086 0.00000 0.01413 0.01431 1.46209 A65 2.07309 -0.00332 0.00000 -0.05496 -0.05510 2.01799 A66 1.82366 -0.00322 0.00000 -0.03700 -0.03715 1.78652 A67 1.84045 0.00065 0.00000 0.01246 0.01239 1.85284 A68 2.06129 -0.00350 0.00000 -0.04959 -0.04978 2.01151 A69 1.42877 0.00095 0.00000 0.01551 0.01569 1.44446 A70 2.06316 0.00059 0.00000 0.00407 0.00393 2.06709 A71 2.15621 -0.00147 0.00000 -0.01219 -0.01413 2.14208 A72 2.06166 0.00064 0.00000 0.00376 0.00361 2.06527 A73 0.83988 -0.00148 0.00000 -0.00118 -0.00148 0.83840 A74 0.86245 -0.00092 0.00000 -0.00345 -0.00390 0.85856 A75 2.15554 0.00042 0.00000 0.03168 0.03146 2.18700 A76 0.75667 -0.00071 0.00000 0.00024 -0.00003 0.75665 A77 2.04215 0.00204 0.00000 0.04022 0.04037 2.08252 A78 1.40314 0.00163 0.00000 0.02843 0.02858 1.43172 A79 1.35616 0.00039 0.00000 0.02670 0.02675 1.38292 A80 1.37147 0.00138 0.00000 0.03528 0.03545 1.40691 A81 2.04470 0.00029 0.00000 0.02591 0.02573 2.07043 A82 2.11498 -0.00079 0.00000 -0.00392 -0.00606 2.10891 A83 2.11575 0.00155 0.00000 -0.00392 -0.00601 2.10974 A84 2.04663 -0.00129 0.00000 -0.00375 -0.00535 2.04128 D1 -0.05094 -0.00332 0.00000 -0.06114 -0.06112 -0.11206 D2 -3.12660 0.00037 0.00000 0.00664 0.00635 -3.12025 D3 -2.15081 -0.00209 0.00000 -0.04719 -0.04709 -2.19790 D4 -1.79002 -0.00271 0.00000 -0.04868 -0.04855 -1.83857 D5 -3.09621 0.00273 0.00000 0.05454 0.05435 -3.04186 D6 0.11131 0.00642 0.00000 0.12232 0.12182 0.23313 D7 1.08710 0.00396 0.00000 0.06849 0.06839 1.15548 D8 1.44789 0.00334 0.00000 0.06700 0.06693 1.51482 D9 1.70386 -0.00081 0.00000 -0.01349 -0.01353 1.69033 D10 -1.37181 0.00288 0.00000 0.05429 0.05394 -1.31787 D11 -0.39602 0.00042 0.00000 0.00046 0.00050 -0.39552 D12 -0.03522 -0.00020 0.00000 -0.00103 -0.00096 -0.03618 D13 2.53765 0.00045 0.00000 0.00747 0.00751 2.54516 D14 2.99317 0.00080 0.00000 0.01154 0.01150 3.00467 D15 -2.04435 0.00046 0.00000 0.01366 0.01359 -2.03077 D16 2.04576 0.00103 0.00000 0.02568 0.02575 2.07152 D17 3.11518 -0.00001 0.00000 -0.00390 -0.00372 3.11146 D18 -2.71248 0.00034 0.00000 0.00017 0.00027 -2.71221 D19 -1.46682 0.00000 0.00000 0.00228 0.00236 -1.46447 D20 2.62329 0.00058 0.00000 0.01431 0.01452 2.63782 D21 2.08750 -0.00008 0.00000 -0.00580 -0.00562 2.08188 D22 2.54302 0.00027 0.00000 -0.00173 -0.00163 2.54139 D23 -2.49450 -0.00008 0.00000 0.00038 0.00046 -2.49405 D24 1.59561 0.00050 0.00000 0.01241 0.01262 1.60824 D25 -3.13991 -0.00064 0.00000 -0.00238 -0.00209 3.14119 D26 -0.11764 -0.00621 0.00000 -0.12116 -0.12067 -0.23831 D27 1.40327 -0.00314 0.00000 -0.05323 -0.05293 1.35034 D28 0.06757 0.00305 0.00000 0.06534 0.06530 0.13287 D29 3.08984 -0.00252 0.00000 -0.05345 -0.05328 3.03656 D30 -1.67244 0.00055 0.00000 0.01448 0.01447 -1.65798 D31 2.18955 0.00178 0.00000 0.04572 0.04569 2.23523 D32 -1.07137 -0.00378 0.00000 -0.07306 -0.07289 -1.14426 D33 0.44953 -0.00072 0.00000 -0.00513 -0.00515 0.44439 D34 1.83835 0.00242 0.00000 0.04694 0.04690 1.88525 D35 -1.42257 -0.00315 0.00000 -0.07184 -0.07168 -1.49425 D36 0.09833 -0.00008 0.00000 -0.00391 -0.00393 0.09440 D37 -1.42704 -0.00029 0.00000 -0.00267 -0.00262 -1.42966 D38 -2.46784 -0.00009 0.00000 -0.00189 -0.00182 -2.46966 D39 -2.00753 0.00017 0.00000 0.00599 0.00607 -2.00146 D40 2.64483 0.00034 0.00000 0.01192 0.01199 2.65682 D41 1.60403 0.00054 0.00000 0.01271 0.01278 1.61682 D42 2.06434 0.00079 0.00000 0.02059 0.02067 2.08501 D43 3.11674 -0.00010 0.00000 -0.00396 -0.00387 3.11287 D44 2.07594 0.00009 0.00000 -0.00318 -0.00308 2.07287 D45 2.53625 0.00035 0.00000 0.00470 0.00481 2.54106 D46 -2.70829 0.00029 0.00000 -0.00135 -0.00124 -2.70953 D47 2.53409 0.00049 0.00000 -0.00056 -0.00045 2.53365 D48 2.99440 0.00074 0.00000 0.00732 0.00744 3.00184 D49 -2.40361 -0.00060 0.00000 -0.00918 -0.00907 -2.41268 D50 2.40399 0.00068 0.00000 0.00713 0.00709 2.41108 D51 3.11943 -0.00005 0.00000 0.00083 0.00086 3.12028 D52 -1.67092 -0.00091 0.00000 -0.01394 -0.01379 -1.68471 D53 3.13668 0.00037 0.00000 0.00236 0.00237 3.13905 D54 -2.43106 -0.00036 0.00000 -0.00394 -0.00387 -2.43493 D55 -3.09296 -0.00003 0.00000 -0.00679 -0.00674 -3.09970 D56 1.71464 0.00125 0.00000 0.00951 0.00942 1.72406 D57 2.43008 0.00052 0.00000 0.00322 0.00318 2.43326 D58 1.00076 -0.00061 0.00000 -0.02503 -0.02476 0.97599 D59 -2.63658 -0.00067 0.00000 -0.01010 -0.01032 -2.64690 D60 -1.61014 -0.00051 0.00000 -0.00740 -0.00761 -1.61774 D61 -2.10556 -0.00099 0.00000 -0.01609 -0.01629 -2.12185 D62 1.44396 0.00002 0.00000 -0.00033 -0.00043 1.44353 D63 2.47040 0.00018 0.00000 0.00238 0.00228 2.47268 D64 1.97498 -0.00030 0.00000 -0.00631 -0.00640 1.96858 D65 -3.06696 -0.00045 0.00000 -0.00108 -0.00129 -3.06825 D66 -2.04052 -0.00028 0.00000 0.00163 0.00143 -2.03909 D67 -2.53594 -0.00076 0.00000 -0.00706 -0.00725 -2.54320 D68 2.75914 -0.00072 0.00000 -0.00276 -0.00297 2.75618 D69 -2.49760 -0.00056 0.00000 -0.00006 -0.00025 -2.49786 D70 -2.99303 -0.00104 0.00000 -0.00875 -0.00893 -3.00196 D71 1.96863 0.00071 0.00000 0.02159 0.02143 1.99005 D72 -2.53593 -0.00086 0.00000 -0.01049 -0.01062 -2.54655 D73 -2.99180 -0.00108 0.00000 -0.01329 -0.01330 -3.00510 D74 -2.08575 -0.00125 0.00000 -0.02166 -0.02187 -2.10762 D75 2.01040 -0.00058 0.00000 -0.01345 -0.01339 1.99702 D76 -3.06524 -0.00052 0.00000 -0.00117 -0.00147 -3.06671 D77 2.76208 -0.00074 0.00000 -0.00397 -0.00415 2.75793 D78 -2.61506 -0.00092 0.00000 -0.01234 -0.01272 -2.62778 D79 1.48109 -0.00025 0.00000 -0.00414 -0.00424 1.47685 D80 -2.04884 -0.00011 0.00000 0.00328 0.00298 -2.04586 D81 -2.50471 -0.00034 0.00000 0.00048 0.00030 -2.50441 D82 -1.59866 -0.00051 0.00000 -0.00789 -0.00827 -1.60693 D83 2.49749 0.00016 0.00000 0.00032 0.00021 2.49770 D84 2.01103 0.00039 0.00000 0.01742 0.01727 2.02829 D85 1.01054 -0.00078 0.00000 -0.03605 -0.03545 0.97509 D86 -0.41743 0.00055 0.00000 0.00069 0.00084 -0.41659 D87 -0.05427 -0.00014 0.00000 -0.00107 -0.00087 -0.05513 D88 1.62109 -0.00066 0.00000 -0.00833 -0.00830 1.61279 D89 -1.44871 0.00333 0.00000 0.06446 0.06409 -1.38462 D90 -2.09376 -0.00244 0.00000 -0.05584 -0.05569 -2.14946 D91 -1.73060 -0.00313 0.00000 -0.05760 -0.05740 -1.78800 D92 -0.05524 -0.00365 0.00000 -0.06485 -0.06484 -0.12008 D93 -3.12504 0.00034 0.00000 0.00794 0.00756 -3.11749 D94 1.14295 0.00361 0.00000 0.05860 0.05858 1.20153 D95 1.50612 0.00292 0.00000 0.05684 0.05687 1.56299 D96 -3.10171 0.00240 0.00000 0.04959 0.04944 -3.05227 D97 0.11167 0.00639 0.00000 0.12238 0.12183 0.23351 D98 0.47079 -0.00084 0.00000 -0.00575 -0.00585 0.46494 D99 2.13120 0.00216 0.00000 0.05523 0.05516 2.18636 D100 -1.12941 -0.00342 0.00000 -0.06292 -0.06280 -1.19222 D101 0.11818 -0.00017 0.00000 -0.00470 -0.00476 0.11342 D102 1.77858 0.00282 0.00000 0.05627 0.05625 1.83484 D103 -1.48203 -0.00276 0.00000 -0.06188 -0.06171 -1.54374 D104 1.48198 -0.00365 0.00000 -0.06432 -0.06398 1.41799 D105 -3.14080 -0.00066 0.00000 -0.00335 -0.00297 3.13941 D106 -0.11823 -0.00624 0.00000 -0.12150 -0.12093 -0.23916 D107 -1.58788 0.00034 0.00000 0.00839 0.00832 -1.57956 D108 0.07253 0.00334 0.00000 0.06937 0.06933 0.14186 D109 3.09510 -0.00224 0.00000 -0.04878 -0.04863 3.04647 Item Value Threshold Converged? Maximum Force 0.006422 0.000450 NO RMS Force 0.001947 0.000300 NO Maximum Displacement 0.077104 0.001800 NO RMS Displacement 0.012401 0.001200 NO Predicted change in Energy=-1.147642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176843 -0.489693 -2.430760 2 6 0 -0.331311 0.727532 -3.055006 3 1 0 -0.432795 0.745987 -4.125374 4 1 0 -0.259863 -1.405593 -2.982980 5 1 0 -0.163050 -0.565440 -1.363463 6 6 0 -0.208115 1.927880 -2.386952 7 1 0 -0.334476 2.859142 -2.904434 8 1 0 -0.200728 1.964803 -1.316812 9 6 0 1.985228 -0.469958 -2.336108 10 6 0 2.069517 0.737360 -1.682299 11 1 0 2.087011 0.737284 -0.606838 12 1 0 2.048100 -1.394305 -1.795820 13 1 0 2.046389 -0.526114 -3.403642 14 6 0 1.965778 1.946955 -2.334670 15 1 0 2.034058 2.870731 -1.794011 16 1 0 2.031700 2.003205 -3.402782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376655 0.000000 3 H 2.112849 1.075326 0.000000 4 H 1.072712 2.135536 2.442184 0.000000 5 H 1.070071 2.135745 3.069325 1.827037 0.000000 6 C 2.418173 1.379243 2.114111 3.386735 2.695591 7 H 3.385840 2.136924 2.442495 4.266110 3.759221 8 H 2.695552 2.137571 3.070404 3.760210 2.530954 9 C 2.164232 2.705023 3.244508 2.516801 2.360138 10 C 2.666831 2.765574 3.497178 3.421992 2.604477 11 H 3.155504 3.441207 4.327770 3.968097 2.707831 12 H 2.484320 3.427731 4.020263 2.595414 2.400653 13 H 2.427053 2.710467 2.878452 2.503844 3.007573 14 C 3.246123 2.698610 3.225228 4.075949 3.433261 15 H 4.072589 3.431965 4.004391 4.996265 4.101210 16 H 3.469443 2.707788 2.859453 4.128850 3.946351 6 7 8 9 10 6 C 0.000000 7 H 1.072848 0.000000 8 H 1.070801 1.827094 0.000000 9 C 3.250072 4.097185 3.427160 0.000000 10 C 2.664861 3.431437 2.606571 1.375568 0.000000 11 H 3.139097 3.955354 2.691582 2.111438 1.075603 12 H 4.059170 4.999750 4.070661 1.072511 2.134792 13 H 3.484040 4.168655 3.950830 1.070759 2.135398 14 C 2.174605 2.539269 2.393763 2.416992 1.378213 15 H 2.503574 2.615937 2.458189 3.384739 2.136588 16 H 2.460560 2.565106 3.055565 2.693788 2.136319 11 12 13 14 15 11 H 0.000000 12 H 2.441078 0.000000 13 H 3.069193 1.827252 0.000000 14 C 2.112677 3.385433 2.695417 0.000000 15 H 2.442085 4.265059 3.758939 1.072537 0.000000 16 H 3.069677 3.758413 2.529362 1.071622 1.827772 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 1.018668 -1.230327 -0.256052 2 6 0 1.359012 -0.024451 0.314219 3 1 0 1.757874 -0.023554 1.312835 4 1 0 1.241364 -2.155425 0.239238 5 1 0 0.704033 -1.289390 -1.277114 6 6 0 1.069011 1.187227 -0.277430 7 1 0 1.348475 2.109109 0.194836 8 1 0 0.761245 1.240798 -1.301649 9 6 0 -1.082178 -1.188513 0.262213 10 6 0 -1.330744 0.029541 -0.326638 11 1 0 -1.650205 0.046299 -1.353569 12 1 0 -1.307050 -2.103734 -0.249728 13 1 0 -0.841175 -1.260621 1.303003 14 6 0 -1.031262 1.227837 0.284809 15 1 0 -1.236454 2.160489 -0.203444 16 1 0 -0.793147 1.268153 1.328863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5329773 3.9502761 2.4499634 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 231.0077950110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.603971305 A.U. after 12 cycles Convg = 0.9008D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024089389 0.003531919 -0.004011837 2 6 -0.032984743 0.000466337 0.002413010 3 1 0.000646546 0.000011230 -0.000148269 4 1 -0.005167472 -0.000579064 0.001397249 5 1 -0.013630305 -0.001409320 0.000103294 6 6 0.024638020 -0.003799931 -0.005826843 7 1 -0.004103683 0.000322567 0.001323834 8 1 -0.011866015 0.000991514 -0.000302808 9 6 -0.024725764 0.003116032 0.002664289 10 6 0.037787737 0.001506799 -0.001338800 11 1 -0.000092083 -0.000035947 0.000090087 12 1 0.006296798 -0.000420022 -0.001046032 13 1 0.010184827 -0.000655586 0.000429775 14 6 -0.024855906 -0.004385945 0.004318229 15 1 0.005307238 0.000456042 -0.000980775 16 1 0.008475417 0.000883377 0.000915598 ------------------------------------------------------------------- Cartesian Forces: Max 0.037787737 RMS 0.010897276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004807248 RMS 0.001331495 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 --- -0.02331 0.00253 0.00536 0.00688 0.00741 Eigenvalues --- 0.00806 0.00905 0.00945 0.01086 0.01198 Eigenvalues --- 0.01221 0.01232 0.01244 0.01263 0.01304 Eigenvalues --- 0.01510 0.01585 0.01895 0.01999 0.02227 Eigenvalues --- 0.03156 0.03464 0.03650 0.04533 0.05800 Eigenvalues --- 0.06337 0.06407 0.07631 0.18989 0.23791 Eigenvalues --- 0.23978 0.26719 0.26954 0.28914 0.29049 Eigenvalues --- 0.29620 0.31811 0.32220 0.32335 0.33992 Eigenvalues --- 0.39025 0.39090 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.30354 0.29668 0.19722 -0.19588 -0.18714 R22 R23 R7 D93 D92 1 0.18492 0.13687 -0.13356 -0.12692 -0.12502 RFO step: Lambda0=1.844422273D-07 Lambda=-1.44187698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.01174301 RMS(Int)= 0.00069140 Iteration 2 RMS(Cart)= 0.00036950 RMS(Int)= 0.00056027 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60150 -0.00111 0.00000 0.00389 0.00400 2.60550 R2 2.02713 -0.00007 0.00000 0.00143 0.00168 2.02882 R3 2.02214 -0.00052 0.00000 0.00088 0.00148 2.02362 R4 4.08981 -0.00166 0.00000 -0.06709 -0.06728 4.02253 R5 5.03958 0.00099 0.00000 0.02169 0.02124 5.06082 R6 4.69468 0.00079 0.00000 0.00463 0.00416 4.69884 R7 4.58647 0.00012 0.00000 -0.00191 -0.00198 4.58449 R8 2.03207 0.00009 0.00000 -0.00015 -0.00015 2.03192 R9 2.60639 -0.00183 0.00000 0.00152 0.00172 2.60811 R10 5.11175 0.00038 0.00000 0.00301 0.00273 5.11448 R11 5.22618 0.00430 0.00000 0.08977 0.08981 5.31599 R12 5.12204 0.00235 0.00000 0.05707 0.05753 5.17957 R13 5.09963 0.00016 0.00000 0.00286 0.00256 5.10220 R14 5.11698 0.00188 0.00000 0.04857 0.04906 5.16604 R15 4.75607 0.00051 0.00000 -0.00827 -0.00859 4.74748 R16 4.46001 0.00110 0.00000 0.02935 0.02897 4.48899 R17 4.92175 0.00389 0.00000 0.10207 0.10270 5.02445 R18 2.02739 -0.00005 0.00000 0.00153 0.00169 2.02908 R19 2.02352 -0.00039 0.00000 0.00060 0.00105 2.02458 R20 5.03586 0.00059 0.00000 0.01753 0.01711 5.05297 R21 4.10941 -0.00194 0.00000 -0.07557 -0.07574 4.03367 R22 4.73107 0.00044 0.00000 -0.00789 -0.00836 4.72271 R23 4.64979 -0.00063 0.00000 -0.02244 -0.02248 4.62730 R24 4.79852 0.00006 0.00000 -0.02395 -0.02425 4.77427 R25 4.92570 0.00319 0.00000 0.08901 0.08970 5.01541 R26 4.52356 0.00025 0.00000 0.00779 0.00748 4.53104 R27 2.59945 -0.00142 0.00000 0.00400 0.00433 2.60378 R28 2.02675 -0.00013 0.00000 0.00148 0.00181 2.02856 R29 2.02344 -0.00033 0.00000 0.00069 0.00102 2.02446 R30 2.03260 0.00009 0.00000 -0.00016 -0.00016 2.03243 R31 2.60445 -0.00216 0.00000 0.00166 0.00208 2.60653 R32 2.02680 -0.00012 0.00000 0.00157 0.00181 2.02861 R33 2.02507 -0.00022 0.00000 0.00046 0.00069 2.02576 A1 2.10926 -0.00044 0.00000 -0.00554 -0.00719 2.10208 A2 2.11333 0.00025 0.00000 -0.00867 -0.01135 2.10199 A3 2.13926 0.00106 0.00000 0.02712 0.02709 2.16636 A4 2.04206 -0.00061 0.00000 -0.00770 -0.00989 2.03217 A5 2.21746 0.00067 0.00000 0.02646 0.02625 2.24371 A6 1.46056 0.00100 0.00000 0.02355 0.02387 1.48442 A7 1.42198 0.00114 0.00000 0.03133 0.03142 1.45339 A8 1.27423 0.00147 0.00000 0.04863 0.04901 1.32324 A9 1.96811 0.00137 0.00000 0.04844 0.04851 2.01662 A10 0.85187 -0.00058 0.00000 -0.00314 -0.00349 0.84838 A11 0.86033 -0.00042 0.00000 -0.00353 -0.00394 0.85638 A12 0.76208 -0.00034 0.00000 -0.00166 -0.00198 0.76011 A13 2.06818 0.00032 0.00000 0.00212 0.00194 2.07012 A14 2.14105 -0.00097 0.00000 -0.01209 -0.01366 2.12740 A15 1.75482 -0.00169 0.00000 -0.02746 -0.02775 1.72708 A16 1.95722 -0.00184 0.00000 -0.03575 -0.03604 1.92117 A17 2.06647 0.00034 0.00000 0.00234 0.00213 2.06860 A18 1.93153 0.00015 0.00000 0.00056 0.00058 1.93210 A19 2.18454 -0.00035 0.00000 -0.00760 -0.00770 2.17684 A20 1.53348 0.00033 0.00000 0.00291 0.00306 1.53655 A21 1.91588 0.00026 0.00000 0.00253 0.00256 1.91844 A22 1.51720 0.00039 0.00000 0.00478 0.00491 1.52211 A23 1.75184 -0.00165 0.00000 -0.02838 -0.02870 1.72313 A24 1.96760 -0.00189 0.00000 -0.03906 -0.03939 1.92821 A25 0.92746 -0.00097 0.00000 -0.00283 -0.00318 0.92428 A26 1.04182 -0.00102 0.00000 -0.00902 -0.00933 1.03249 A27 0.80092 -0.00082 0.00000 -0.01320 -0.01348 0.78744 A28 0.80168 -0.00089 0.00000 -0.01311 -0.01336 0.78832 A29 1.04330 -0.00103 0.00000 -0.00961 -0.00993 1.03336 A30 0.97139 -0.00107 0.00000 -0.01525 -0.01547 0.95592 A31 2.10748 -0.00050 0.00000 -0.00487 -0.00633 2.10115 A32 2.11144 0.00039 0.00000 -0.00868 -0.01115 2.10029 A33 2.12054 0.00129 0.00000 0.03196 0.03202 2.15256 A34 2.04084 -0.00074 0.00000 -0.00932 -0.01103 2.02981 A35 2.23445 0.00043 0.00000 0.02195 0.02168 2.25613 A36 1.46341 0.00092 0.00000 0.01987 0.02005 1.48346 A37 1.45203 0.00094 0.00000 0.02532 0.02533 1.47735 A38 1.31206 0.00108 0.00000 0.04059 0.04088 1.35294 A39 1.98805 0.00114 0.00000 0.04298 0.04307 2.03112 A40 0.85020 -0.00067 0.00000 -0.00197 -0.00229 0.84792 A41 0.85639 -0.00042 0.00000 -0.00197 -0.00235 0.85403 A42 0.75395 -0.00024 0.00000 0.00073 0.00046 0.75440 A43 0.83973 -0.00042 0.00000 -0.00005 -0.00035 0.83938 A44 0.86048 -0.00039 0.00000 -0.00357 -0.00408 0.85640 A45 2.17198 0.00097 0.00000 0.03525 0.03514 2.20712 A46 0.76543 -0.00040 0.00000 -0.00264 -0.00300 0.76243 A47 2.09799 0.00143 0.00000 0.03640 0.03645 2.13444 A48 1.43172 0.00113 0.00000 0.02939 0.02967 1.46139 A49 1.34407 0.00096 0.00000 0.03377 0.03397 1.37804 A50 1.38054 0.00134 0.00000 0.03826 0.03858 1.41912 A51 2.04963 0.00073 0.00000 0.03074 0.03060 2.08022 A52 2.10995 -0.00037 0.00000 -0.00594 -0.00814 2.10180 A53 2.11344 0.00024 0.00000 -0.00815 -0.01044 2.10300 A54 2.04170 -0.00066 0.00000 -0.00740 -0.00936 2.03235 A55 0.94148 -0.00100 0.00000 -0.00627 -0.00656 0.93493 A56 1.07285 -0.00122 0.00000 -0.01640 -0.01668 1.05617 A57 1.86950 0.00035 0.00000 0.01101 0.01087 1.88037 A58 1.77989 -0.00177 0.00000 -0.03548 -0.03563 1.74426 A59 0.81597 -0.00095 0.00000 -0.01736 -0.01757 0.79839 A60 0.81643 -0.00099 0.00000 -0.01695 -0.01715 0.79927 A61 2.10646 -0.00003 0.00000 0.00502 0.00489 2.11134 A62 1.07378 -0.00126 0.00000 -0.01708 -0.01734 1.05645 A63 1.01430 -0.00141 0.00000 -0.02646 -0.02652 0.98778 A64 1.46209 0.00060 0.00000 0.01421 0.01445 1.47654 A65 2.01799 -0.00224 0.00000 -0.05101 -0.05125 1.96674 A66 1.78652 -0.00189 0.00000 -0.03617 -0.03628 1.75023 A67 1.85284 0.00046 0.00000 0.01349 0.01336 1.86620 A68 2.01151 -0.00223 0.00000 -0.04917 -0.04936 1.96214 A69 1.44446 0.00067 0.00000 0.01672 0.01688 1.46134 A70 2.06709 0.00023 0.00000 0.00163 0.00152 2.06862 A71 2.14208 -0.00083 0.00000 -0.01223 -0.01417 2.12791 A72 2.06527 0.00025 0.00000 0.00197 0.00188 2.06715 A73 0.83840 -0.00052 0.00000 0.00090 0.00064 0.83904 A74 0.85856 -0.00039 0.00000 -0.00270 -0.00316 0.85540 A75 2.18700 0.00077 0.00000 0.03200 0.03181 2.21881 A76 0.75665 -0.00029 0.00000 0.00002 -0.00027 0.75638 A77 2.08252 0.00158 0.00000 0.03963 0.03979 2.12230 A78 1.43172 0.00109 0.00000 0.02723 0.02736 1.45908 A79 1.38292 0.00061 0.00000 0.02573 0.02585 1.40877 A80 1.40691 0.00118 0.00000 0.03407 0.03428 1.44120 A81 2.07043 0.00054 0.00000 0.02544 0.02533 2.09576 A82 2.10891 -0.00042 0.00000 -0.00534 -0.00733 2.10158 A83 2.10974 0.00033 0.00000 -0.00837 -0.01036 2.09939 A84 2.04128 -0.00075 0.00000 -0.00890 -0.01050 2.03078 D1 -0.11206 -0.00248 0.00000 -0.06575 -0.06561 -0.17767 D2 -3.12025 0.00021 0.00000 0.00167 0.00147 -3.11879 D3 -2.19790 -0.00173 0.00000 -0.05000 -0.04984 -2.24775 D4 -1.83857 -0.00199 0.00000 -0.05082 -0.05066 -1.88923 D5 -3.04186 0.00211 0.00000 0.05883 0.05846 -2.98339 D6 0.23313 0.00481 0.00000 0.12625 0.12554 0.35868 D7 1.15548 0.00286 0.00000 0.07458 0.07423 1.22972 D8 1.51482 0.00260 0.00000 0.07377 0.07341 1.58823 D9 1.69033 -0.00061 0.00000 -0.01620 -0.01618 1.67415 D10 -1.31787 0.00208 0.00000 0.05122 0.05090 -1.26697 D11 -0.39552 0.00013 0.00000 -0.00045 -0.00041 -0.39593 D12 -0.03618 -0.00012 0.00000 -0.00126 -0.00123 -0.03742 D13 2.54516 0.00034 0.00000 0.00709 0.00710 2.55227 D14 3.00467 0.00050 0.00000 0.00999 0.00984 3.01452 D15 -2.03077 0.00047 0.00000 0.01506 0.01495 -2.01582 D16 2.07152 0.00095 0.00000 0.02617 0.02626 2.09777 D17 3.11146 -0.00007 0.00000 -0.00361 -0.00341 3.10805 D18 -2.71221 0.00008 0.00000 -0.00072 -0.00067 -2.71288 D19 -1.46447 0.00006 0.00000 0.00436 0.00444 -1.46003 D20 2.63782 0.00054 0.00000 0.01547 0.01575 2.65356 D21 2.08188 -0.00008 0.00000 -0.00454 -0.00428 2.07760 D22 2.54139 0.00007 0.00000 -0.00164 -0.00154 2.53985 D23 -2.49405 0.00004 0.00000 0.00343 0.00357 -2.49048 D24 1.60824 0.00052 0.00000 0.01454 0.01487 1.62311 D25 3.14119 -0.00032 0.00000 -0.00518 -0.00493 3.13626 D26 -0.23831 -0.00464 0.00000 -0.12078 -0.12012 -0.35843 D27 1.35034 -0.00217 0.00000 -0.05297 -0.05270 1.29764 D28 0.13287 0.00237 0.00000 0.06219 0.06211 0.19498 D29 3.03656 -0.00195 0.00000 -0.05341 -0.05309 2.98347 D30 -1.65798 0.00052 0.00000 0.01440 0.01433 -1.64364 D31 2.23523 0.00153 0.00000 0.04327 0.04318 2.27841 D32 -1.14426 -0.00279 0.00000 -0.07233 -0.07202 -1.21628 D33 0.44439 -0.00032 0.00000 -0.00452 -0.00460 0.43979 D34 1.88525 0.00178 0.00000 0.04258 0.04259 1.92784 D35 -1.49425 -0.00254 0.00000 -0.07301 -0.07261 -1.56686 D36 0.09440 -0.00008 0.00000 -0.00520 -0.00519 0.08921 D37 -1.42966 -0.00016 0.00000 -0.00195 -0.00190 -1.43156 D38 -2.46966 0.00000 0.00000 -0.00012 0.00003 -2.46963 D39 -2.00146 0.00025 0.00000 0.00656 0.00661 -1.99485 D40 2.65682 0.00034 0.00000 0.01197 0.01207 2.66889 D41 1.61682 0.00051 0.00000 0.01381 0.01401 1.63082 D42 2.08501 0.00076 0.00000 0.02049 0.02059 2.10560 D43 3.11287 -0.00014 0.00000 -0.00407 -0.00397 3.10890 D44 2.07287 0.00002 0.00000 -0.00224 -0.00203 2.07083 D45 2.54106 0.00027 0.00000 0.00444 0.00455 2.54561 D46 -2.70953 0.00003 0.00000 -0.00259 -0.00251 -2.71204 D47 2.53365 0.00019 0.00000 -0.00076 -0.00057 2.53307 D48 3.00184 0.00044 0.00000 0.00592 0.00601 3.00786 D49 -2.41268 -0.00031 0.00000 -0.00728 -0.00715 -2.41983 D50 2.41108 0.00032 0.00000 0.00647 0.00641 2.41749 D51 3.12028 0.00002 0.00000 0.00241 0.00243 3.12272 D52 -1.68471 -0.00046 0.00000 -0.01109 -0.01091 -1.69561 D53 3.13905 0.00018 0.00000 0.00266 0.00265 -3.14148 D54 -2.43493 -0.00013 0.00000 -0.00141 -0.00132 -2.43625 D55 -3.09970 -0.00015 0.00000 -0.00819 -0.00815 -3.10785 D56 1.72406 0.00049 0.00000 0.00556 0.00541 1.72947 D57 2.43326 0.00019 0.00000 0.00150 0.00144 2.43470 D58 0.97599 -0.00066 0.00000 -0.02640 -0.02623 0.94977 D59 -2.64690 -0.00046 0.00000 -0.01227 -0.01246 -2.65936 D60 -1.61774 -0.00043 0.00000 -0.01124 -0.01148 -1.62922 D61 -2.12185 -0.00077 0.00000 -0.01745 -0.01762 -2.13947 D62 1.44353 0.00002 0.00000 -0.00017 -0.00026 1.44327 D63 2.47268 0.00005 0.00000 0.00086 0.00072 2.47340 D64 1.96858 -0.00029 0.00000 -0.00535 -0.00542 1.96315 D65 -3.06825 -0.00018 0.00000 -0.00182 -0.00200 -3.07024 D66 -2.03909 -0.00014 0.00000 -0.00079 -0.00101 -2.04011 D67 -2.54320 -0.00049 0.00000 -0.00701 -0.00716 -2.55035 D68 2.75618 -0.00029 0.00000 -0.00330 -0.00343 2.75275 D69 -2.49786 -0.00025 0.00000 -0.00226 -0.00244 -2.50030 D70 -3.00196 -0.00060 0.00000 -0.00848 -0.00859 -3.01055 D71 1.99005 0.00060 0.00000 0.01952 0.01936 2.00941 D72 -2.54655 -0.00056 0.00000 -0.00985 -0.00993 -2.55648 D73 -3.00510 -0.00065 0.00000 -0.01251 -0.01239 -3.01748 D74 -2.10762 -0.00098 0.00000 -0.02334 -0.02351 -2.13114 D75 1.99702 -0.00051 0.00000 -0.01324 -0.01314 1.98388 D76 -3.06671 -0.00024 0.00000 -0.00215 -0.00244 -3.06915 D77 2.75793 -0.00033 0.00000 -0.00481 -0.00490 2.75303 D78 -2.62778 -0.00066 0.00000 -0.01564 -0.01602 -2.64381 D79 1.47685 -0.00018 0.00000 -0.00554 -0.00565 1.47120 D80 -2.04586 -0.00004 0.00000 0.00081 0.00048 -2.04537 D81 -2.50441 -0.00013 0.00000 -0.00185 -0.00197 -2.50638 D82 -1.60693 -0.00047 0.00000 -0.01268 -0.01310 -1.62003 D83 2.49770 0.00001 0.00000 -0.00258 -0.00272 2.49498 D84 2.02829 0.00039 0.00000 0.01282 0.01269 2.04098 D85 0.97509 -0.00084 0.00000 -0.03266 -0.03210 0.94299 D86 -0.41659 0.00022 0.00000 0.00090 0.00109 -0.41550 D87 -0.05513 -0.00006 0.00000 -0.00001 0.00015 -0.05498 D88 1.61279 -0.00043 0.00000 -0.00720 -0.00709 1.60570 D89 -1.38462 0.00248 0.00000 0.06339 0.06306 -1.32156 D90 -2.14946 -0.00205 0.00000 -0.06031 -0.06007 -2.20952 D91 -1.78800 -0.00233 0.00000 -0.06122 -0.06100 -1.84900 D92 -0.12008 -0.00270 0.00000 -0.06841 -0.06824 -0.18832 D93 -3.11749 0.00020 0.00000 0.00218 0.00191 -3.11558 D94 1.20153 0.00254 0.00000 0.06341 0.06318 1.26471 D95 1.56299 0.00225 0.00000 0.06250 0.06224 1.62523 D96 -3.05227 0.00189 0.00000 0.05531 0.05500 -2.99727 D97 0.23351 0.00479 0.00000 0.12590 0.12515 0.35865 D98 0.46494 -0.00042 0.00000 -0.00609 -0.00632 0.45862 D99 2.18636 0.00185 0.00000 0.05413 0.05394 2.24029 D100 -1.19222 -0.00246 0.00000 -0.06056 -0.06037 -1.25259 D101 0.11342 -0.00016 0.00000 -0.00719 -0.00720 0.10621 D102 1.83484 0.00211 0.00000 0.05303 0.05305 1.88789 D103 -1.54374 -0.00220 0.00000 -0.06166 -0.06125 -1.60499 D104 1.41799 -0.00261 0.00000 -0.06603 -0.06574 1.35225 D105 3.13941 -0.00034 0.00000 -0.00581 -0.00548 3.13393 D106 -0.23916 -0.00465 0.00000 -0.12050 -0.11979 -0.35895 D107 -1.57956 0.00029 0.00000 0.00451 0.00438 -1.57518 D108 0.14186 0.00256 0.00000 0.06473 0.06463 0.20649 D109 3.04647 -0.00175 0.00000 -0.04996 -0.04967 2.99680 Item Value Threshold Converged? Maximum Force 0.004807 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.076437 0.001800 NO RMS Displacement 0.011859 0.001200 NO Predicted change in Energy=-8.323531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160176 -0.486653 -2.434139 2 6 0 -0.352120 0.727036 -3.059539 3 1 0 -0.451747 0.744564 -4.130016 4 1 0 -0.273356 -1.403941 -2.980395 5 1 0 -0.201638 -0.559333 -1.366558 6 6 0 -0.188647 1.924564 -2.393191 7 1 0 -0.339685 2.856133 -2.905338 8 1 0 -0.231486 1.958717 -1.323233 9 6 0 1.965994 -0.466553 -2.333832 10 6 0 2.098273 0.737907 -1.677874 11 1 0 2.127459 0.736693 -0.602754 12 1 0 2.066898 -1.391278 -1.798076 13 1 0 2.065376 -0.519127 -3.399213 14 6 0 1.944840 1.943902 -2.329444 15 1 0 2.046321 2.868176 -1.792963 16 1 0 2.044293 1.998968 -3.395385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378771 0.000000 3 H 2.115871 1.075246 0.000000 4 H 1.073603 2.133901 2.443261 0.000000 5 H 1.070855 2.131566 3.065844 1.822903 0.000000 6 C 2.411733 1.380151 2.116173 3.380966 2.687730 7 H 3.380602 2.134709 2.443587 4.261251 3.748641 8 H 2.686825 2.132217 3.066059 3.749055 2.518600 9 C 2.128630 2.706466 3.246313 2.512256 2.375470 10 C 2.678073 2.813102 3.537746 3.450898 2.658824 11 H 3.175503 3.490587 4.369662 3.999926 2.772684 12 H 2.486520 3.454011 4.042689 2.621989 2.454505 13 H 2.426006 2.740910 2.909793 2.535344 3.045103 14 C 3.217087 2.699968 3.228637 4.068437 3.435216 15 H 4.066278 3.455606 4.026399 5.004187 4.121039 16 H 3.458611 2.733752 2.888499 4.138055 3.962985 6 7 8 9 10 6 C 0.000000 7 H 1.073744 0.000000 8 H 1.071360 1.822119 0.000000 9 C 3.219230 4.084484 3.425224 0.000000 10 C 2.673917 3.455023 2.654039 1.377861 0.000000 11 H 3.159280 3.985062 2.752645 2.114356 1.075517 12 H 4.054190 5.005814 4.090295 1.073468 2.132807 13 H 3.473373 4.173800 3.965473 1.071297 2.131718 14 C 2.134526 2.526434 2.397723 2.410552 1.379315 15 H 2.499151 2.632593 2.497232 3.379262 2.134008 16 H 2.448663 2.580355 3.078085 2.685483 2.131439 11 12 13 14 15 11 H 0.000000 12 H 2.441459 0.000000 13 H 3.066124 1.823264 0.000000 14 C 2.114749 3.379450 2.688019 0.000000 15 H 2.442622 4.259508 3.748896 1.073496 0.000000 16 H 3.065786 3.747756 2.518186 1.071985 1.822988 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 1.016337 -1.215702 -0.254728 2 6 0 1.382714 -0.009492 0.303693 3 1 0 1.786040 -0.004923 1.300418 4 1 0 1.279815 -2.139448 0.224748 5 1 0 0.748849 -1.275262 -1.289925 6 6 0 1.037146 1.195872 -0.272933 7 1 0 1.331152 2.121313 0.185376 8 1 0 0.770529 1.243169 -1.309509 9 6 0 -1.048802 -1.197290 0.260956 10 6 0 -1.361490 0.014921 -0.314607 11 1 0 -1.698652 0.026817 -1.335840 12 1 0 -1.301566 -2.115531 -0.234300 13 1 0 -0.837695 -1.263028 1.309187 14 6 0 -1.024486 1.213065 0.279858 15 1 0 -1.273934 2.143692 -0.193536 16 1 0 -0.813050 1.254952 1.329950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636919 3.9468830 2.4510237 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 231.0933300677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.612198395 A.U. after 12 cycles Convg = 0.8563D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016988746 0.001795907 -0.002458923 2 6 -0.021249845 -0.000052487 0.001651639 3 1 0.000556197 -0.000021325 -0.000155836 4 1 -0.003234238 -0.000398320 0.001313129 5 1 -0.009368357 -0.001422118 -0.000217179 6 6 0.017356689 -0.001509636 -0.003580086 7 1 -0.002454867 0.000205785 0.001162443 8 1 -0.008226670 0.001145744 -0.000382403 9 6 -0.017455621 0.001300843 0.002187172 10 6 0.024456639 0.000618263 -0.001447239 11 1 0.000163568 -0.000048843 0.000064766 12 1 0.004124828 -0.000311221 -0.001207022 13 1 0.006841197 -0.000839136 0.000359945 14 6 -0.017525752 -0.001840631 0.003089067 15 1 0.003384112 0.000335479 -0.001052068 16 1 0.005643375 0.001041697 0.000672595 ------------------------------------------------------------------- Cartesian Forces: Max 0.024456639 RMS 0.007348116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003238854 RMS 0.000878553 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 --- -0.02322 0.00253 0.00541 0.00707 0.00745 Eigenvalues --- 0.00805 0.00896 0.00944 0.01085 0.01196 Eigenvalues --- 0.01223 0.01229 0.01253 0.01272 0.01328 Eigenvalues --- 0.01502 0.01578 0.01887 0.01991 0.02214 Eigenvalues --- 0.03139 0.03448 0.03631 0.04543 0.05738 Eigenvalues --- 0.06256 0.06328 0.07500 0.18887 0.23736 Eigenvalues --- 0.23911 0.26686 0.26900 0.28820 0.28910 Eigenvalues --- 0.29509 0.31744 0.32131 0.32252 0.33952 Eigenvalues --- 0.39025 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.30556 0.29932 0.19803 -0.19656 -0.18808 R22 R23 R7 D93 R26 1 0.18587 0.13714 -0.13382 -0.12527 0.12524 RFO step: Lambda0=4.621040041D-08 Lambda=-8.56231045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.01122581 RMS(Int)= 0.00070271 Iteration 2 RMS(Cart)= 0.00036897 RMS(Int)= 0.00055865 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00055865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60550 -0.00002 0.00000 0.00701 0.00708 2.61258 R2 2.02882 0.00002 0.00000 0.00178 0.00203 2.03085 R3 2.02362 -0.00028 0.00000 0.00239 0.00315 2.02677 R4 4.02253 -0.00147 0.00000 -0.07936 -0.07960 3.94293 R5 5.06082 0.00068 0.00000 0.01087 0.01034 5.07117 R6 4.69884 0.00023 0.00000 -0.00840 -0.00884 4.69000 R7 4.58449 -0.00002 0.00000 -0.01137 -0.01139 4.57310 R8 2.03192 0.00010 0.00000 0.00011 0.00011 2.03203 R9 2.60811 -0.00025 0.00000 0.00553 0.00569 2.61380 R10 5.11448 0.00025 0.00000 -0.00973 -0.01004 5.10444 R11 5.31599 0.00262 0.00000 0.07324 0.07332 5.38931 R12 5.17957 0.00167 0.00000 0.04955 0.05003 5.22960 R13 5.10220 0.00020 0.00000 -0.00850 -0.00882 5.09338 R14 5.16604 0.00140 0.00000 0.04180 0.04227 5.20831 R15 4.74748 -0.00001 0.00000 -0.02491 -0.02517 4.72230 R16 4.48899 0.00069 0.00000 0.02422 0.02381 4.51280 R17 5.02445 0.00284 0.00000 0.10355 0.10414 5.12858 R18 2.02908 0.00005 0.00000 0.00166 0.00181 2.03089 R19 2.02458 -0.00017 0.00000 0.00208 0.00266 2.02724 R20 5.05297 0.00050 0.00000 0.00898 0.00846 5.06143 R21 4.03367 -0.00167 0.00000 -0.08577 -0.08599 3.94768 R22 4.72271 -0.00004 0.00000 -0.02042 -0.02084 4.70187 R23 4.62730 -0.00053 0.00000 -0.03211 -0.03211 4.59519 R24 4.77427 -0.00035 0.00000 -0.03953 -0.03977 4.73450 R25 5.01541 0.00244 0.00000 0.09299 0.09361 5.10902 R26 4.53104 0.00013 0.00000 0.00383 0.00352 4.53456 R27 2.60378 -0.00024 0.00000 0.00736 0.00766 2.61144 R28 2.02856 -0.00003 0.00000 0.00190 0.00226 2.03082 R29 2.02446 -0.00009 0.00000 0.00199 0.00235 2.02681 R30 2.03243 0.00007 0.00000 0.00003 0.00003 2.03246 R31 2.60653 -0.00048 0.00000 0.00597 0.00635 2.61288 R32 2.02861 0.00001 0.00000 0.00186 0.00211 2.03072 R33 2.02576 -0.00003 0.00000 0.00157 0.00181 2.02757 A1 2.10208 -0.00025 0.00000 -0.00760 -0.00905 2.09302 A2 2.10199 -0.00013 0.00000 -0.01180 -0.01445 2.08754 A3 2.16636 0.00068 0.00000 0.02642 0.02637 2.19272 A4 2.03217 -0.00050 0.00000 -0.01507 -0.01731 2.01486 A5 2.24371 0.00056 0.00000 0.02480 0.02461 2.26831 A6 1.48442 0.00061 0.00000 0.02097 0.02127 1.50569 A7 1.45339 0.00076 0.00000 0.02678 0.02688 1.48027 A8 1.32324 0.00117 0.00000 0.05075 0.05117 1.37441 A9 2.01662 0.00112 0.00000 0.05272 0.05284 2.06946 A10 0.84838 -0.00020 0.00000 -0.00082 -0.00119 0.84719 A11 0.85638 -0.00018 0.00000 -0.00152 -0.00194 0.85445 A12 0.76011 -0.00017 0.00000 -0.00112 -0.00147 0.75864 A13 2.07012 0.00011 0.00000 0.00010 -0.00013 2.06999 A14 2.12740 -0.00054 0.00000 -0.01203 -0.01353 2.11387 A15 1.72708 -0.00090 0.00000 -0.02426 -0.02457 1.70251 A16 1.92117 -0.00103 0.00000 -0.03089 -0.03121 1.88997 A17 2.06860 0.00012 0.00000 0.00033 0.00008 2.06868 A18 1.93210 0.00004 0.00000 -0.00303 -0.00301 1.92909 A19 2.17684 -0.00024 0.00000 -0.01109 -0.01124 2.16560 A20 1.53655 0.00014 0.00000 -0.00135 -0.00118 1.53536 A21 1.91844 0.00010 0.00000 -0.00058 -0.00055 1.91789 A22 1.52211 0.00018 0.00000 0.00089 0.00101 1.52312 A23 1.72313 -0.00090 0.00000 -0.02457 -0.02491 1.69823 A24 1.92821 -0.00111 0.00000 -0.03418 -0.03455 1.89367 A25 0.92428 -0.00030 0.00000 0.00097 0.00059 0.92488 A26 1.03249 -0.00038 0.00000 -0.00377 -0.00412 1.02837 A27 0.78744 -0.00044 0.00000 -0.01082 -0.01115 0.77629 A28 0.78832 -0.00045 0.00000 -0.01043 -0.01071 0.77762 A29 1.03336 -0.00039 0.00000 -0.00469 -0.00505 1.02831 A30 0.95592 -0.00044 0.00000 -0.00882 -0.00908 0.94685 A31 2.10115 -0.00025 0.00000 -0.00642 -0.00763 2.09352 A32 2.10029 -0.00007 0.00000 -0.01143 -0.01382 2.08648 A33 2.15256 0.00084 0.00000 0.03105 0.03109 2.18365 A34 2.02981 -0.00054 0.00000 -0.01532 -0.01706 2.01275 A35 2.25613 0.00043 0.00000 0.01966 0.01941 2.27555 A36 1.48346 0.00052 0.00000 0.01718 0.01732 1.50077 A37 1.47735 0.00061 0.00000 0.01947 0.01947 1.49683 A38 1.35294 0.00091 0.00000 0.04151 0.04183 1.39477 A39 2.03112 0.00097 0.00000 0.04692 0.04706 2.07819 A40 0.84792 -0.00020 0.00000 0.00027 -0.00003 0.84789 A41 0.85403 -0.00015 0.00000 0.00015 -0.00021 0.85382 A42 0.75440 -0.00009 0.00000 0.00140 0.00112 0.75552 A43 0.83938 -0.00009 0.00000 0.00270 0.00244 0.84183 A44 0.85640 -0.00017 0.00000 -0.00153 -0.00206 0.85434 A45 2.20712 0.00082 0.00000 0.03650 0.03644 2.24356 A46 0.76243 -0.00022 0.00000 -0.00213 -0.00253 0.75990 A47 2.13444 0.00097 0.00000 0.03753 0.03760 2.17203 A48 1.46139 0.00072 0.00000 0.02861 0.02886 1.49025 A49 1.37804 0.00076 0.00000 0.03254 0.03276 1.41080 A50 1.41912 0.00096 0.00000 0.03675 0.03712 1.45623 A51 2.08022 0.00060 0.00000 0.03123 0.03108 2.11130 A52 2.10180 -0.00022 0.00000 -0.00832 -0.01050 2.09131 A53 2.10300 -0.00013 0.00000 -0.01147 -0.01367 2.08933 A54 2.03235 -0.00052 0.00000 -0.01439 -0.01641 2.01594 A55 0.93493 -0.00032 0.00000 -0.00293 -0.00322 0.93170 A56 1.05617 -0.00052 0.00000 -0.01242 -0.01274 1.04343 A57 1.88037 0.00023 0.00000 0.01165 0.01145 1.89182 A58 1.74426 -0.00098 0.00000 -0.03250 -0.03264 1.71161 A59 0.79839 -0.00053 0.00000 -0.01510 -0.01539 0.78301 A60 0.79927 -0.00051 0.00000 -0.01465 -0.01490 0.78437 A61 2.11134 0.00005 0.00000 0.00713 0.00694 2.11828 A62 1.05645 -0.00056 0.00000 -0.01312 -0.01344 1.04300 A63 0.98778 -0.00068 0.00000 -0.02129 -0.02139 0.96639 A64 1.47654 0.00041 0.00000 0.01513 0.01537 1.49191 A65 1.96674 -0.00137 0.00000 -0.04802 -0.04829 1.91845 A66 1.75023 -0.00103 0.00000 -0.03354 -0.03363 1.71660 A67 1.86620 0.00030 0.00000 0.01452 0.01433 1.88053 A68 1.96214 -0.00133 0.00000 -0.04620 -0.04641 1.91573 A69 1.46134 0.00044 0.00000 0.01797 0.01811 1.47946 A70 2.06862 0.00004 0.00000 -0.00032 -0.00036 2.06825 A71 2.12791 -0.00043 0.00000 -0.01213 -0.01407 2.11385 A72 2.06715 0.00004 0.00000 0.00002 0.00000 2.06715 A73 0.83904 -0.00010 0.00000 0.00367 0.00347 0.84250 A74 0.85540 -0.00014 0.00000 -0.00066 -0.00111 0.85429 A75 2.21881 0.00070 0.00000 0.03235 0.03222 2.25103 A76 0.75638 -0.00013 0.00000 0.00060 0.00027 0.75665 A77 2.12230 0.00108 0.00000 0.04094 0.04110 2.16340 A78 1.45908 0.00067 0.00000 0.02607 0.02615 1.48523 A79 1.40877 0.00053 0.00000 0.02263 0.02274 1.43151 A80 1.44120 0.00083 0.00000 0.03106 0.03132 1.47251 A81 2.09576 0.00048 0.00000 0.02478 0.02464 2.12039 A82 2.10158 -0.00021 0.00000 -0.00742 -0.00931 2.09228 A83 2.09939 -0.00012 0.00000 -0.01057 -0.01242 2.08696 A84 2.03078 -0.00053 0.00000 -0.01487 -0.01644 2.01434 D1 -0.17767 -0.00168 0.00000 -0.06489 -0.06465 -0.24232 D2 -3.11879 0.00010 0.00000 0.00232 0.00220 -3.11659 D3 -2.24775 -0.00123 0.00000 -0.04706 -0.04682 -2.29457 D4 -1.88923 -0.00133 0.00000 -0.04741 -0.04721 -1.93644 D5 -2.98339 0.00146 0.00000 0.05742 0.05698 -2.92641 D6 0.35868 0.00324 0.00000 0.12463 0.12383 0.48250 D7 1.22972 0.00191 0.00000 0.07525 0.07481 1.30453 D8 1.58823 0.00181 0.00000 0.07490 0.07442 1.66265 D9 1.67415 -0.00047 0.00000 -0.01975 -0.01974 1.65441 D10 -1.26697 0.00131 0.00000 0.04745 0.04710 -1.21987 D11 -0.39593 -0.00001 0.00000 -0.00193 -0.00191 -0.39784 D12 -0.03742 -0.00011 0.00000 -0.00228 -0.00230 -0.03972 D13 2.55227 0.00023 0.00000 0.00535 0.00536 2.55762 D14 3.01452 0.00025 0.00000 0.00686 0.00663 3.02114 D15 -2.01582 0.00037 0.00000 0.01489 0.01474 -2.00107 D16 2.09777 0.00073 0.00000 0.02632 0.02636 2.12414 D17 3.10805 -0.00007 0.00000 -0.00283 -0.00261 3.10545 D18 -2.71288 -0.00005 0.00000 -0.00132 -0.00134 -2.71422 D19 -1.46003 0.00007 0.00000 0.00671 0.00678 -1.45325 D20 2.65356 0.00043 0.00000 0.01814 0.01840 2.67196 D21 2.07760 -0.00002 0.00000 -0.00241 -0.00208 2.07552 D22 2.53985 0.00000 0.00000 -0.00090 -0.00081 2.53904 D23 -2.49048 0.00013 0.00000 0.00713 0.00730 -2.48318 D24 1.62311 0.00049 0.00000 0.01856 0.01892 1.64203 D25 3.13626 -0.00017 0.00000 -0.00723 -0.00702 3.12924 D26 -0.35843 -0.00310 0.00000 -0.11920 -0.11848 -0.47691 D27 1.29764 -0.00137 0.00000 -0.05092 -0.05065 1.24699 D28 0.19498 0.00161 0.00000 0.05995 0.05979 0.25477 D29 2.98347 -0.00132 0.00000 -0.05203 -0.05166 2.93181 D30 -1.64364 0.00041 0.00000 0.01625 0.01617 -1.62748 D31 2.27841 0.00107 0.00000 0.03892 0.03877 2.31718 D32 -1.21628 -0.00186 0.00000 -0.07305 -0.07269 -1.28897 D33 0.43979 -0.00013 0.00000 -0.00477 -0.00486 0.43493 D34 1.92784 0.00116 0.00000 0.03754 0.03753 1.96537 D35 -1.56686 -0.00177 0.00000 -0.07444 -0.07393 -1.64078 D36 0.08921 -0.00004 0.00000 -0.00616 -0.00610 0.08312 D37 -1.43156 -0.00011 0.00000 -0.00192 -0.00191 -1.43347 D38 -2.46963 0.00008 0.00000 0.00159 0.00179 -2.46784 D39 -1.99485 0.00023 0.00000 0.00558 0.00561 -1.98924 D40 2.66889 0.00025 0.00000 0.01306 0.01310 2.68199 D41 1.63082 0.00044 0.00000 0.01657 0.01680 1.64763 D42 2.10560 0.00059 0.00000 0.02056 0.02062 2.12622 D43 3.10890 -0.00013 0.00000 -0.00354 -0.00346 3.10544 D44 2.07083 0.00005 0.00000 -0.00003 0.00024 2.07107 D45 2.54561 0.00020 0.00000 0.00396 0.00406 2.54967 D46 -2.71204 -0.00009 0.00000 -0.00315 -0.00310 -2.71514 D47 2.53307 0.00009 0.00000 0.00037 0.00061 2.53368 D48 3.00786 0.00024 0.00000 0.00436 0.00442 3.01228 D49 -2.41983 -0.00011 0.00000 -0.00485 -0.00468 -2.42451 D50 2.41749 0.00011 0.00000 0.00449 0.00437 2.42186 D51 3.12272 0.00004 0.00000 0.00330 0.00333 3.12604 D52 -1.69561 -0.00013 0.00000 -0.00646 -0.00620 -1.70181 D53 -3.14148 0.00009 0.00000 0.00288 0.00285 -3.13863 D54 -2.43625 0.00002 0.00000 0.00169 0.00181 -2.43444 D55 -3.10785 -0.00015 0.00000 -0.00998 -0.00993 -3.11778 D56 1.72947 0.00007 0.00000 -0.00064 -0.00088 1.72859 D57 2.43470 0.00000 0.00000 -0.00183 -0.00192 2.43278 D58 0.94977 -0.00051 0.00000 -0.02400 -0.02389 0.92587 D59 -2.65936 -0.00030 0.00000 -0.01401 -0.01415 -2.67351 D60 -1.62922 -0.00037 0.00000 -0.01455 -0.01484 -1.64406 D61 -2.13947 -0.00054 0.00000 -0.01600 -0.01614 -2.15561 D62 1.44327 0.00002 0.00000 -0.00048 -0.00052 1.44275 D63 2.47340 -0.00005 0.00000 -0.00102 -0.00121 2.47220 D64 1.96315 -0.00022 0.00000 -0.00246 -0.00250 1.96065 D65 -3.07024 -0.00006 0.00000 -0.00371 -0.00383 -3.07407 D66 -2.04011 -0.00013 0.00000 -0.00425 -0.00452 -2.04462 D67 -2.55035 -0.00031 0.00000 -0.00569 -0.00582 -2.55617 D68 2.75275 -0.00007 0.00000 -0.00429 -0.00435 2.74840 D69 -2.50030 -0.00014 0.00000 -0.00483 -0.00504 -2.50534 D70 -3.01055 -0.00032 0.00000 -0.00628 -0.00634 -3.01689 D71 2.00941 0.00036 0.00000 0.01440 0.01421 2.02362 D72 -2.55648 -0.00034 0.00000 -0.00730 -0.00736 -2.56384 D73 -3.01748 -0.00032 0.00000 -0.00867 -0.00844 -3.02592 D74 -2.13114 -0.00070 0.00000 -0.02195 -0.02210 -2.15324 D75 1.98388 -0.00036 0.00000 -0.01129 -0.01117 1.97271 D76 -3.06915 -0.00012 0.00000 -0.00439 -0.00467 -3.07382 D77 2.75303 -0.00010 0.00000 -0.00576 -0.00575 2.74728 D78 -2.64381 -0.00048 0.00000 -0.01903 -0.01941 -2.66322 D79 1.47120 -0.00014 0.00000 -0.00838 -0.00848 1.46272 D80 -2.04537 -0.00007 0.00000 -0.00261 -0.00296 -2.04834 D81 -2.50638 -0.00005 0.00000 -0.00398 -0.00405 -2.51042 D82 -1.62003 -0.00043 0.00000 -0.01726 -0.01771 -1.63774 D83 2.49498 -0.00009 0.00000 -0.00660 -0.00678 2.48821 D84 2.04098 0.00022 0.00000 0.00673 0.00662 2.04760 D85 0.94299 -0.00060 0.00000 -0.02845 -0.02794 0.91505 D86 -0.41550 0.00009 0.00000 0.00172 0.00195 -0.41355 D87 -0.05498 -0.00003 0.00000 0.00123 0.00134 -0.05364 D88 1.60570 -0.00024 0.00000 -0.00376 -0.00363 1.60207 D89 -1.32156 0.00165 0.00000 0.06361 0.06329 -1.25827 D90 -2.20952 -0.00147 0.00000 -0.05977 -0.05940 -2.26892 D91 -1.84900 -0.00159 0.00000 -0.06027 -0.06001 -1.90901 D92 -0.18832 -0.00180 0.00000 -0.06526 -0.06498 -0.25330 D93 -3.11558 0.00009 0.00000 0.00211 0.00194 -3.11364 D94 1.26471 0.00167 0.00000 0.06264 0.06233 1.32704 D95 1.62523 0.00155 0.00000 0.06214 0.06172 1.68695 D96 -2.99727 0.00134 0.00000 0.05715 0.05675 -2.94052 D97 0.35865 0.00323 0.00000 0.12452 0.12367 0.48232 D98 0.45862 -0.00023 0.00000 -0.00839 -0.00871 0.44990 D99 2.24029 0.00132 0.00000 0.05204 0.05174 2.29204 D100 -1.25259 -0.00160 0.00000 -0.05932 -0.05911 -1.31170 D101 0.10621 -0.00013 0.00000 -0.00991 -0.00992 0.09629 D102 1.88789 0.00142 0.00000 0.05052 0.05053 1.93842 D103 -1.60499 -0.00150 0.00000 -0.06084 -0.06032 -1.66531 D104 1.35225 -0.00174 0.00000 -0.06756 -0.06734 1.28491 D105 3.13393 -0.00018 0.00000 -0.00713 -0.00689 3.12704 D106 -0.35895 -0.00310 0.00000 -0.11849 -0.11774 -0.47669 D107 -1.57518 0.00015 0.00000 -0.00021 -0.00042 -1.57560 D108 0.20649 0.00171 0.00000 0.06023 0.06004 0.26653 D109 2.99680 -0.00121 0.00000 -0.05113 -0.05082 2.94598 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.076246 0.001800 NO RMS Displacement 0.011331 0.001200 NO Predicted change in Energy=-5.125253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140762 -0.485080 -2.435402 2 6 0 -0.368988 0.726264 -3.061431 3 1 0 -0.463494 0.742455 -4.132451 4 1 0 -0.281816 -1.402976 -2.976239 5 1 0 -0.240467 -0.558023 -1.370018 6 6 0 -0.166974 1.922988 -2.397965 7 1 0 -0.339330 2.854039 -2.906314 8 1 0 -0.263095 1.958615 -1.330104 9 6 0 1.943108 -0.464950 -2.332425 10 6 0 2.124203 0.737984 -1.676804 11 1 0 2.167807 0.735316 -0.602160 12 1 0 2.082037 -1.389065 -1.801754 13 1 0 2.080674 -0.517286 -3.394817 14 6 0 1.920666 1.942469 -2.324559 15 1 0 2.054250 2.866096 -1.791775 16 1 0 2.052778 2.000928 -3.387732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382517 0.000000 3 H 2.119192 1.075303 0.000000 4 H 1.074678 2.132726 2.443912 0.000000 5 H 1.072523 2.127626 3.061376 1.815380 0.000000 6 C 2.408501 1.383164 2.118967 3.377813 2.686539 7 H 3.378003 2.133628 2.444916 4.257978 3.743281 8 H 2.684827 2.127768 3.061430 3.743048 2.517056 9 C 2.086510 2.701153 3.238773 2.498934 2.388072 10 C 2.683547 2.851900 3.567408 3.472919 2.713930 11 H 3.190554 3.533190 4.403039 4.026065 2.839386 12 H 2.481841 3.474036 4.056508 2.639585 2.504206 13 H 2.419978 2.767384 2.933231 2.557540 3.080450 14 C 3.186655 2.695302 3.223775 4.058031 3.440074 15 H 4.057427 3.473182 4.040748 5.008506 4.143452 16 H 3.449462 2.756119 2.910324 4.148038 3.984768 6 7 8 9 10 6 C 0.000000 7 H 1.074701 0.000000 8 H 1.072770 1.814396 0.000000 9 C 3.187317 4.068730 3.427192 0.000000 10 C 2.678395 3.472518 2.703578 1.381913 0.000000 11 H 3.175954 4.010468 2.817029 2.117769 1.075532 12 H 4.047618 5.008693 4.114494 1.074664 2.131133 13 H 3.464185 4.178624 3.985773 1.072540 2.128185 14 C 2.089022 2.505391 2.399586 2.407537 1.382678 15 H 2.488123 2.640373 2.531155 3.376466 2.132363 16 H 2.431669 2.584907 3.098208 2.684447 2.127770 11 12 13 14 15 11 H 0.000000 12 H 2.441183 0.000000 13 H 3.061951 1.815999 0.000000 14 C 2.117772 3.376164 2.687276 0.000000 15 H 2.443012 4.255264 3.744025 1.074612 0.000000 16 H 3.061767 3.742758 2.518379 1.072944 1.815378 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 1.004734 -1.207855 -0.253048 2 6 0 1.401270 -0.001379 0.293331 3 1 0 1.804917 0.004474 1.289981 4 1 0 1.301525 -2.130212 0.211825 5 1 0 0.788675 -1.269088 -1.301797 6 6 0 1.009192 1.200598 -0.267624 7 1 0 1.318997 2.127606 0.179210 8 1 0 0.788545 1.247926 -1.316390 9 6 0 -1.018148 -1.201969 0.258258 10 6 0 -1.387953 0.006291 -0.301239 11 1 0 -1.744040 0.014371 -1.316081 12 1 0 -1.302548 -2.121565 -0.219614 13 1 0 -0.838667 -1.266253 1.313718 14 6 0 -1.008642 1.205504 0.273054 15 1 0 -1.295956 2.133563 -0.186236 16 1 0 -0.824161 1.252038 1.328994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855930 3.9630160 2.4560330 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 231.2577319399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.617226258 A.U. after 12 cycles Convg = 0.7257D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009348396 0.000597019 -0.000708128 2 6 -0.010595681 -0.000055893 0.000859310 3 1 0.000443770 -0.000031987 -0.000159081 4 1 -0.001389229 -0.000163188 0.000848953 5 1 -0.004894810 -0.001146026 -0.000551945 6 6 0.009607770 -0.000361789 -0.001318413 7 1 -0.000967977 0.000065152 0.000627541 8 1 -0.004398489 0.001020945 -0.000573160 9 6 -0.009630331 0.000126682 0.001383424 10 6 0.012244672 0.000312838 -0.001358191 11 1 0.000287634 -0.000032234 0.000045917 12 1 0.001953213 -0.000164829 -0.001006776 13 1 0.003382973 -0.000777967 0.000338551 14 6 -0.009737035 -0.000471162 0.001841808 15 1 0.001523611 0.000180669 -0.000773962 16 1 0.002821514 0.000901772 0.000504153 ------------------------------------------------------------------- Cartesian Forces: Max 0.012244672 RMS 0.003873059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001683755 RMS 0.000469612 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02310 0.00253 0.00544 0.00714 0.00751 Eigenvalues --- 0.00803 0.00882 0.00942 0.01081 0.01193 Eigenvalues --- 0.01219 0.01223 0.01247 0.01274 0.01398 Eigenvalues --- 0.01491 0.01569 0.01875 0.01981 0.02200 Eigenvalues --- 0.03117 0.03427 0.03608 0.04534 0.05656 Eigenvalues --- 0.06149 0.06228 0.07333 0.18755 0.23654 Eigenvalues --- 0.23814 0.26633 0.26818 0.28605 0.28799 Eigenvalues --- 0.29356 0.31657 0.32008 0.32145 0.33900 Eigenvalues --- 0.39024 0.39081 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.30792 0.30202 0.19873 -0.19720 -0.18896 R22 R23 R7 R26 D93 1 0.18672 0.13742 -0.13412 0.12638 -0.12308 RFO step: Lambda0=3.602152379D-08 Lambda=-3.33393723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.01109170 RMS(Int)= 0.00061224 Iteration 2 RMS(Cart)= 0.00032333 RMS(Int)= 0.00047454 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00047454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61258 0.00047 0.00000 0.00935 0.00945 2.62203 R2 2.03085 0.00006 0.00000 0.00172 0.00186 2.03271 R3 2.02677 -0.00026 0.00000 0.00308 0.00392 2.03069 R4 3.94293 -0.00100 0.00000 -0.09103 -0.09120 3.85173 R5 5.07117 0.00035 0.00000 -0.00219 -0.00266 5.06850 R6 4.69000 -0.00014 0.00000 -0.02636 -0.02667 4.66333 R7 4.57310 -0.00013 0.00000 -0.03047 -0.03044 4.54266 R8 2.03203 0.00012 0.00000 0.00047 0.00047 2.03249 R9 2.61380 0.00036 0.00000 0.00786 0.00805 2.62185 R10 5.10444 0.00013 0.00000 -0.02678 -0.02700 5.07744 R11 5.38931 0.00119 0.00000 0.05013 0.05019 5.43950 R12 5.22960 0.00091 0.00000 0.02846 0.02882 5.25842 R13 5.09338 0.00010 0.00000 -0.02430 -0.02462 5.06876 R14 5.20831 0.00079 0.00000 0.02639 0.02673 5.23504 R15 4.72230 -0.00029 0.00000 -0.04850 -0.04857 4.67373 R16 4.51280 0.00025 0.00000 0.01243 0.01196 4.52476 R17 5.12858 0.00164 0.00000 0.09793 0.09828 5.22686 R18 2.03089 0.00010 0.00000 0.00146 0.00151 2.03240 R19 2.02724 -0.00018 0.00000 0.00266 0.00333 2.03057 R20 5.06143 0.00025 0.00000 -0.00145 -0.00202 5.05941 R21 3.94768 -0.00112 0.00000 -0.09718 -0.09736 3.85032 R22 4.70187 -0.00028 0.00000 -0.03836 -0.03866 4.66321 R23 4.59519 -0.00040 0.00000 -0.05023 -0.05015 4.54504 R24 4.73450 -0.00045 0.00000 -0.06206 -0.06209 4.67242 R25 5.10902 0.00147 0.00000 0.09507 0.09544 5.20446 R26 4.53456 -0.00002 0.00000 -0.00596 -0.00631 4.52825 R27 2.61144 0.00032 0.00000 0.01020 0.01051 2.62195 R28 2.03082 -0.00001 0.00000 0.00194 0.00224 2.03306 R29 2.02681 -0.00003 0.00000 0.00256 0.00285 2.02966 R30 2.03246 0.00006 0.00000 0.00031 0.00031 2.03277 R31 2.61288 0.00018 0.00000 0.00870 0.00911 2.62199 R32 2.03072 0.00004 0.00000 0.00180 0.00202 2.03274 R33 2.02757 0.00001 0.00000 0.00195 0.00213 2.02970 A1 2.09302 -0.00010 0.00000 -0.00975 -0.01065 2.08238 A2 2.08754 -0.00018 0.00000 -0.01091 -0.01313 2.07441 A3 2.19272 0.00033 0.00000 0.02403 0.02394 2.21666 A4 2.01486 -0.00035 0.00000 -0.02113 -0.02295 1.99191 A5 2.26831 0.00033 0.00000 0.01887 0.01871 2.28702 A6 1.50569 0.00024 0.00000 0.01491 0.01512 1.52080 A7 1.48027 0.00035 0.00000 0.01596 0.01601 1.49628 A8 1.37441 0.00071 0.00000 0.04807 0.04840 1.42281 A9 2.06946 0.00070 0.00000 0.05423 0.05431 2.12376 A10 0.84719 0.00002 0.00000 0.00200 0.00168 0.84887 A11 0.85445 -0.00002 0.00000 0.00207 0.00176 0.85620 A12 0.75864 -0.00007 0.00000 0.00052 0.00021 0.75885 A13 2.06999 0.00000 0.00000 -0.00288 -0.00322 2.06676 A14 2.11387 -0.00023 0.00000 -0.01034 -0.01165 2.10222 A15 1.70251 -0.00034 0.00000 -0.01926 -0.01953 1.68297 A16 1.88997 -0.00042 0.00000 -0.02237 -0.02265 1.86732 A17 2.06868 0.00001 0.00000 -0.00224 -0.00254 2.06614 A18 1.92909 -0.00004 0.00000 -0.00968 -0.00968 1.91941 A19 2.16560 -0.00017 0.00000 -0.01732 -0.01752 2.14808 A20 1.53536 0.00002 0.00000 -0.00936 -0.00926 1.52610 A21 1.91789 0.00000 0.00000 -0.00542 -0.00542 1.91247 A22 1.52312 0.00004 0.00000 -0.00526 -0.00517 1.51795 A23 1.69823 -0.00035 0.00000 -0.01858 -0.01891 1.67932 A24 1.89367 -0.00046 0.00000 -0.02544 -0.02576 1.86791 A25 0.92488 0.00004 0.00000 0.00558 0.00523 0.93010 A26 1.02837 -0.00002 0.00000 0.00354 0.00323 1.03159 A27 0.77629 -0.00016 0.00000 -0.00652 -0.00682 0.76947 A28 0.77762 -0.00017 0.00000 -0.00652 -0.00677 0.77085 A29 1.02831 -0.00002 0.00000 0.00302 0.00268 1.03099 A30 0.94685 -0.00004 0.00000 0.00155 0.00131 0.94815 A31 2.09352 -0.00010 0.00000 -0.00862 -0.00933 2.08419 A32 2.08648 -0.00014 0.00000 -0.01082 -0.01286 2.07361 A33 2.18365 0.00043 0.00000 0.02946 0.02944 2.21309 A34 2.01275 -0.00035 0.00000 -0.01981 -0.02132 1.99143 A35 2.27555 0.00026 0.00000 0.01364 0.01342 2.28896 A36 1.50077 0.00020 0.00000 0.01285 0.01290 1.51367 A37 1.49683 0.00027 0.00000 0.00732 0.00731 1.50413 A38 1.39477 0.00057 0.00000 0.03786 0.03813 1.43290 A39 2.07819 0.00063 0.00000 0.04922 0.04928 2.12747 A40 0.84789 0.00002 0.00000 0.00271 0.00247 0.85036 A41 0.85382 -0.00002 0.00000 0.00333 0.00307 0.85689 A42 0.75552 -0.00002 0.00000 0.00325 0.00300 0.75852 A43 0.84183 0.00009 0.00000 0.00620 0.00606 0.84789 A44 0.85434 -0.00003 0.00000 0.00211 0.00170 0.85604 A45 2.24356 0.00051 0.00000 0.03527 0.03529 2.27885 A46 0.75990 -0.00012 0.00000 -0.00053 -0.00093 0.75897 A47 2.17203 0.00052 0.00000 0.03844 0.03853 2.21056 A48 1.49025 0.00033 0.00000 0.02536 0.02549 1.51573 A49 1.41080 0.00042 0.00000 0.02400 0.02409 1.43489 A50 1.45623 0.00052 0.00000 0.03100 0.03136 1.48759 A51 2.11130 0.00033 0.00000 0.02618 0.02592 2.13722 A52 2.09131 -0.00006 0.00000 -0.01027 -0.01214 2.07917 A53 2.08933 -0.00020 0.00000 -0.01123 -0.01292 2.07641 A54 2.01594 -0.00036 0.00000 -0.02076 -0.02236 1.99358 A55 0.93170 0.00003 0.00000 0.00074 0.00050 0.93220 A56 1.04343 -0.00011 0.00000 -0.00721 -0.00751 1.03592 A57 1.89182 0.00010 0.00000 0.01350 0.01321 1.90504 A58 1.71161 -0.00038 0.00000 -0.02840 -0.02853 1.68309 A59 0.78301 -0.00022 0.00000 -0.01140 -0.01169 0.77132 A60 0.78437 -0.00020 0.00000 -0.01155 -0.01180 0.77257 A61 2.11828 0.00007 0.00000 0.01179 0.01153 2.12981 A62 1.04300 -0.00013 0.00000 -0.00731 -0.00763 1.03538 A63 0.96639 -0.00017 0.00000 -0.01292 -0.01302 0.95337 A64 1.49191 0.00024 0.00000 0.01732 0.01748 1.50939 A65 1.91845 -0.00063 0.00000 -0.04294 -0.04317 1.87528 A66 1.71660 -0.00039 0.00000 -0.02998 -0.02998 1.68662 A67 1.88053 0.00014 0.00000 0.01799 0.01769 1.89822 A68 1.91573 -0.00060 0.00000 -0.04108 -0.04123 1.87450 A69 1.47946 0.00025 0.00000 0.02188 0.02194 1.50140 A70 2.06825 -0.00006 0.00000 -0.00237 -0.00228 2.06598 A71 2.11385 -0.00011 0.00000 -0.01074 -0.01266 2.10119 A72 2.06715 -0.00006 0.00000 -0.00177 -0.00160 2.06555 A73 0.84250 0.00009 0.00000 0.00691 0.00683 0.84934 A74 0.85429 -0.00001 0.00000 0.00263 0.00230 0.85658 A75 2.25103 0.00045 0.00000 0.03051 0.03045 2.28148 A76 0.75665 -0.00006 0.00000 0.00230 0.00196 0.75862 A77 2.16340 0.00059 0.00000 0.04327 0.04341 2.20681 A78 1.48523 0.00030 0.00000 0.02402 0.02396 1.50919 A79 1.43151 0.00031 0.00000 0.01273 0.01275 1.44425 A80 1.47251 0.00043 0.00000 0.02343 0.02371 1.49622 A81 2.12039 0.00028 0.00000 0.01997 0.01968 2.14008 A82 2.09228 -0.00005 0.00000 -0.00955 -0.01112 2.08115 A83 2.08696 -0.00020 0.00000 -0.01002 -0.01149 2.07547 A84 2.01434 -0.00034 0.00000 -0.01981 -0.02112 1.99321 D1 -0.24232 -0.00088 0.00000 -0.05946 -0.05917 -0.30148 D2 -3.11659 0.00006 0.00000 0.00687 0.00680 -3.10979 D3 -2.29457 -0.00064 0.00000 -0.03842 -0.03814 -2.33271 D4 -1.93644 -0.00068 0.00000 -0.03874 -0.03853 -1.97498 D5 -2.92641 0.00075 0.00000 0.04861 0.04832 -2.87809 D6 0.48250 0.00168 0.00000 0.11495 0.11428 0.59678 D7 1.30453 0.00098 0.00000 0.06966 0.06934 1.37387 D8 1.66265 0.00095 0.00000 0.06933 0.06895 1.73160 D9 1.65441 -0.00032 0.00000 -0.02603 -0.02604 1.62837 D10 -1.21987 0.00061 0.00000 0.04031 0.03992 -1.17994 D11 -0.39784 -0.00009 0.00000 -0.00498 -0.00502 -0.40286 D12 -0.03972 -0.00013 0.00000 -0.00531 -0.00541 -0.04513 D13 2.55762 0.00009 0.00000 -0.00013 -0.00009 2.55753 D14 3.02114 0.00002 0.00000 -0.00101 -0.00129 3.01986 D15 -2.00107 0.00021 0.00000 0.01334 0.01319 -1.98788 D16 2.12414 0.00042 0.00000 0.02407 0.02402 2.14815 D17 3.10545 -0.00005 0.00000 -0.00223 -0.00200 3.10345 D18 -2.71422 -0.00013 0.00000 -0.00311 -0.00320 -2.71741 D19 -1.45325 0.00006 0.00000 0.01124 0.01128 -1.44196 D20 2.67196 0.00028 0.00000 0.02197 0.02211 2.69407 D21 2.07552 0.00005 0.00000 -0.00096 -0.00059 2.07492 D22 2.53904 -0.00003 0.00000 -0.00183 -0.00179 2.53725 D23 -2.48318 0.00016 0.00000 0.01252 0.01269 -2.47049 D24 1.64203 0.00038 0.00000 0.02324 0.02351 1.66555 D25 3.12924 -0.00010 0.00000 -0.01288 -0.01275 3.11649 D26 -0.47691 -0.00163 0.00000 -0.11288 -0.11228 -0.58919 D27 1.24699 -0.00066 0.00000 -0.04842 -0.04816 1.19883 D28 0.25477 0.00084 0.00000 0.05350 0.05329 0.30806 D29 2.93181 -0.00070 0.00000 -0.04650 -0.04624 2.88556 D30 -1.62748 0.00027 0.00000 0.01796 0.01788 -1.60960 D31 2.31718 0.00055 0.00000 0.02800 0.02780 2.34498 D32 -1.28897 -0.00098 0.00000 -0.07200 -0.07173 -1.36070 D33 0.43493 -0.00001 0.00000 -0.00754 -0.00761 0.42732 D34 1.96537 0.00058 0.00000 0.02607 0.02603 1.99140 D35 -1.64078 -0.00095 0.00000 -0.07393 -0.07350 -1.71428 D36 0.08312 0.00002 0.00000 -0.00947 -0.00938 0.07374 D37 -1.43347 -0.00007 0.00000 -0.00158 -0.00167 -1.43514 D38 -2.46784 0.00012 0.00000 0.00326 0.00345 -2.46439 D39 -1.98924 0.00015 0.00000 0.00297 0.00298 -1.98626 D40 2.68199 0.00012 0.00000 0.01497 0.01487 2.69686 D41 1.64763 0.00032 0.00000 0.01981 0.01998 1.66761 D42 2.12622 0.00034 0.00000 0.01952 0.01951 2.14574 D43 3.10544 -0.00011 0.00000 -0.00281 -0.00277 3.10267 D44 2.07107 0.00009 0.00000 0.00203 0.00234 2.07341 D45 2.54967 0.00011 0.00000 0.00174 0.00187 2.55154 D46 -2.71514 -0.00014 0.00000 -0.00392 -0.00391 -2.71905 D47 2.53368 0.00005 0.00000 0.00092 0.00120 2.53488 D48 3.01228 0.00007 0.00000 0.00063 0.00074 3.01301 D49 -2.42451 0.00005 0.00000 -0.00011 0.00007 -2.42445 D50 2.42186 -0.00004 0.00000 0.00128 0.00109 2.42294 D51 3.12604 0.00003 0.00000 0.00588 0.00588 3.13192 D52 -1.70181 0.00014 0.00000 0.00126 0.00159 -1.70022 D53 -3.13863 0.00005 0.00000 0.00266 0.00261 -3.13602 D54 -2.43444 0.00012 0.00000 0.00725 0.00740 -2.42704 D55 -3.11778 -0.00009 0.00000 -0.01269 -0.01261 -3.13039 D56 1.72859 -0.00017 0.00000 -0.01130 -0.01159 1.71700 D57 2.43278 -0.00010 0.00000 -0.00670 -0.00679 2.42598 D58 0.92587 -0.00027 0.00000 -0.01837 -0.01837 0.90750 D59 -2.67351 -0.00016 0.00000 -0.01747 -0.01752 -2.69103 D60 -1.64406 -0.00028 0.00000 -0.01887 -0.01919 -1.66325 D61 -2.15561 -0.00029 0.00000 -0.01032 -0.01044 -2.16605 D62 1.44275 0.00002 0.00000 -0.00184 -0.00176 1.44099 D63 2.47220 -0.00010 0.00000 -0.00324 -0.00343 2.46877 D64 1.96065 -0.00011 0.00000 0.00531 0.00532 1.96597 D65 -3.07407 -0.00002 0.00000 -0.00914 -0.00914 -3.08321 D66 -2.04462 -0.00014 0.00000 -0.01054 -0.01081 -2.05543 D67 -2.55617 -0.00016 0.00000 -0.00199 -0.00205 -2.55822 D68 2.74840 0.00003 0.00000 -0.00833 -0.00831 2.74009 D69 -2.50534 -0.00009 0.00000 -0.00973 -0.00998 -2.51532 D70 -3.01689 -0.00010 0.00000 -0.00118 -0.00123 -3.01811 D71 2.02362 0.00010 0.00000 0.00680 0.00658 2.03021 D72 -2.56384 -0.00014 0.00000 -0.00020 -0.00023 -2.56407 D73 -3.02592 -0.00003 0.00000 0.00074 0.00102 -3.02490 D74 -2.15324 -0.00038 0.00000 -0.01491 -0.01506 -2.16829 D75 1.97271 -0.00017 0.00000 -0.00481 -0.00471 1.96800 D76 -3.07382 -0.00008 0.00000 -0.00976 -0.00997 -3.08379 D77 2.74728 0.00003 0.00000 -0.00882 -0.00871 2.73857 D78 -2.66322 -0.00032 0.00000 -0.02447 -0.02479 -2.68801 D79 1.46272 -0.00011 0.00000 -0.01437 -0.01444 1.44828 D80 -2.04834 -0.00011 0.00000 -0.00814 -0.00846 -2.05680 D81 -2.51042 0.00000 0.00000 -0.00720 -0.00720 -2.51763 D82 -1.63774 -0.00035 0.00000 -0.02285 -0.02328 -1.66102 D83 2.48821 -0.00014 0.00000 -0.01275 -0.01293 2.47527 D84 2.04760 0.00006 0.00000 -0.00300 -0.00304 2.04456 D85 0.91505 -0.00028 0.00000 -0.02021 -0.01984 0.89521 D86 -0.41355 0.00004 0.00000 0.00289 0.00317 -0.41039 D87 -0.05364 -0.00002 0.00000 0.00175 0.00187 -0.05178 D88 1.60207 -0.00008 0.00000 0.00359 0.00373 1.60580 D89 -1.25827 0.00089 0.00000 0.06411 0.06385 -1.19442 D90 -2.26892 -0.00080 0.00000 -0.05553 -0.05507 -2.32400 D91 -1.90901 -0.00086 0.00000 -0.05667 -0.05638 -1.96539 D92 -0.25330 -0.00092 0.00000 -0.05483 -0.05451 -0.30781 D93 -3.11364 0.00005 0.00000 0.00569 0.00560 -3.10803 D94 1.32704 0.00084 0.00000 0.05431 0.05410 1.38114 D95 1.68695 0.00078 0.00000 0.05317 0.05280 1.73975 D96 -2.94052 0.00072 0.00000 0.05501 0.05466 -2.88586 D97 0.48232 0.00168 0.00000 0.11553 0.11478 0.59711 D98 0.44990 -0.00014 0.00000 -0.01497 -0.01546 0.43444 D99 2.29204 0.00071 0.00000 0.04528 0.04490 2.33694 D100 -1.31170 -0.00082 0.00000 -0.05544 -0.05533 -1.36703 D101 0.09629 -0.00008 0.00000 -0.01622 -0.01634 0.07995 D102 1.93842 0.00076 0.00000 0.04403 0.04402 1.98244 D103 -1.66531 -0.00077 0.00000 -0.05669 -0.05621 -1.72152 D104 1.28491 -0.00095 0.00000 -0.07209 -0.07205 1.21286 D105 3.12704 -0.00010 0.00000 -0.01184 -0.01169 3.11535 D106 -0.47669 -0.00163 0.00000 -0.11255 -0.11193 -0.58862 D107 -1.57560 0.00002 0.00000 -0.01152 -0.01184 -1.58744 D108 0.26653 0.00086 0.00000 0.04873 0.04852 0.31505 D109 2.94598 -0.00067 0.00000 -0.05198 -0.05172 2.89427 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.079032 0.001800 NO RMS Displacement 0.011150 0.001200 NO Predicted change in Energy=-2.056484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119292 -0.484922 -2.433111 2 6 0 -0.380004 0.725251 -3.059778 3 1 0 -0.463208 0.738928 -4.132017 4 1 0 -0.281589 -1.402190 -2.971004 5 1 0 -0.275061 -0.564007 -1.372809 6 6 0 -0.143325 1.923327 -2.401335 7 1 0 -0.329331 2.851915 -2.911065 8 1 0 -0.293790 1.968501 -1.338348 9 6 0 1.916374 -0.465105 -2.332490 10 6 0 2.146107 0.737555 -1.679867 11 1 0 2.209629 0.732431 -0.606061 12 1 0 2.090421 -1.387638 -1.807043 13 1 0 2.084867 -0.522675 -3.391679 14 6 0 1.892422 1.942634 -2.319070 15 1 0 2.053990 2.863662 -1.787384 16 1 0 2.052390 2.012107 -3.378887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387517 0.000000 3 H 2.121879 1.075549 0.000000 4 H 1.075663 2.131566 2.442401 0.000000 5 H 1.074596 2.125809 3.057166 1.804667 0.000000 6 C 2.408579 1.387426 2.121411 3.376790 2.694819 7 H 3.377430 2.132459 2.444045 4.254795 3.746691 8 H 2.692256 2.125188 3.056982 3.745301 2.532812 9 C 2.038248 2.686866 3.217204 2.473231 2.394401 10 C 2.682137 2.878462 3.580721 3.484143 2.765936 11 H 3.200615 3.567489 4.424530 4.044223 2.905571 12 H 2.467730 3.483769 4.055713 2.642244 2.542132 13 H 2.403871 2.782637 2.938100 2.559420 3.105930 14 C 3.154842 2.682273 3.206973 4.042177 3.446250 15 H 4.043901 3.480822 4.043277 5.005336 4.164765 16 H 3.441780 2.770265 2.918290 4.155869 4.009705 6 7 8 9 10 6 C 0.000000 7 H 1.075498 0.000000 8 H 1.074534 1.804195 0.000000 9 C 3.154633 4.047290 3.434470 0.000000 10 C 2.677325 3.480539 2.754081 1.387475 0.000000 11 H 3.190241 4.031324 2.886386 2.121473 1.075695 12 H 4.037981 5.004784 4.143405 1.075850 2.129723 13 H 3.453773 4.176984 4.010004 1.074050 2.126553 14 C 2.037500 2.472536 2.396248 2.407896 1.387498 15 H 2.467663 2.634961 2.552454 3.375910 2.130816 16 H 2.405130 2.568409 3.109704 2.692587 2.126013 11 12 13 14 15 11 H 0.000000 12 H 2.439521 0.000000 13 H 3.057862 1.805343 0.000000 14 C 2.121228 3.375216 2.695417 0.000000 15 H 2.441698 4.251501 3.747265 1.075680 0.000000 16 H 3.057917 3.745718 2.535022 1.074071 1.805002 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 0.986729 -1.204421 -0.252837 2 6 0 1.412771 0.002630 0.282624 3 1 0 1.810330 0.007339 1.281988 4 1 0 1.308081 -2.124826 0.201738 5 1 0 0.821393 -1.272120 -1.312477 6 6 0 0.982550 1.204138 -0.261655 7 1 0 1.304619 2.129917 0.180954 8 1 0 0.810439 1.260655 -1.320809 9 6 0 -0.987178 -1.205155 0.255242 10 6 0 -1.409071 0.000956 -0.285486 11 1 0 -1.788365 0.005022 -1.292084 12 1 0 -1.302536 -2.124609 -0.205851 13 1 0 -0.833318 -1.274222 1.315969 14 6 0 -0.985983 1.202724 0.263969 15 1 0 -1.304824 2.126840 -0.184849 16 1 0 -0.824729 1.260772 1.324279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5977643 4.0057053 2.4672133 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 231.5984660288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619205543 A.U. after 12 cycles Convg = 0.7773D-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 0.001784747 -0.000164910 0.000716521 2 6 -0.001783458 -0.000163119 0.000070967 3 1 0.000185210 -0.000023157 -0.000123103 4 1 0.000015456 -0.000005408 0.000035787 5 1 -0.000718725 -0.000374996 -0.000639658 6 6 0.001976907 0.000284740 0.000707567 7 1 0.000044250 0.000025857 -0.000175872 8 1 -0.000765862 0.000456029 -0.000574892 9 6 -0.001811762 -0.000480530 0.000578897 10 6 0.001861853 -0.000046262 -0.001006366 11 1 0.000237272 -0.000003581 -0.000013678 12 1 0.000102000 -0.000075523 -0.000395940 13 1 0.000392223 -0.000266620 0.000202068 14 6 -0.002012307 0.000382993 0.000569842 15 1 0.000026899 0.000095234 -0.000176275 16 1 0.000465297 0.000359253 0.000224136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012307 RMS 0.000756735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000441132 RMS 0.000123193 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02295 0.00252 0.00549 0.00716 0.00759 Eigenvalues --- 0.00801 0.00857 0.00939 0.01077 0.01189 Eigenvalues --- 0.01212 0.01215 0.01239 0.01270 0.01467 Eigenvalues --- 0.01493 0.01560 0.01862 0.01969 0.02188 Eigenvalues --- 0.03094 0.03402 0.03582 0.04505 0.05562 Eigenvalues --- 0.06027 0.06117 0.07151 0.18603 0.23549 Eigenvalues --- 0.23697 0.26554 0.26714 0.28326 0.28685 Eigenvalues --- 0.29172 0.31566 0.31870 0.32024 0.33838 Eigenvalues --- 0.39023 0.39076 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.30955 0.30526 0.19961 -0.19718 -0.18940 R22 R23 R7 R26 D93 1 0.18761 0.13804 -0.13411 0.12805 -0.12048 RFO step: Lambda0=1.766892789D-07 Lambda=-2.20038952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00538049 RMS(Int)= 0.00006282 Iteration 2 RMS(Cart)= 0.00003333 RMS(Int)= 0.00004266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62203 0.00038 0.00000 0.00363 0.00366 2.62569 R2 2.03271 0.00009 0.00000 0.00037 0.00036 2.03307 R3 2.03069 -0.00036 0.00000 0.00004 0.00011 2.03080 R4 3.85173 -0.00027 0.00000 -0.03273 -0.03271 3.81902 R5 5.06850 0.00005 0.00000 -0.00797 -0.00799 5.06051 R6 4.66333 -0.00019 0.00000 -0.01857 -0.01856 4.64477 R7 4.54266 -0.00011 0.00000 -0.02152 -0.02150 4.52116 R8 2.03249 0.00011 0.00000 0.00047 0.00047 2.03296 R9 2.62185 0.00044 0.00000 0.00349 0.00357 2.62542 R10 5.07744 0.00007 0.00000 -0.01753 -0.01752 5.05992 R11 5.43950 0.00008 0.00000 0.00278 0.00276 5.44226 R12 5.25842 0.00016 0.00000 -0.00834 -0.00832 5.25010 R13 5.06876 0.00008 0.00000 -0.01234 -0.01242 5.05634 R14 5.23504 0.00021 0.00000 0.00545 0.00545 5.24049 R15 4.67373 -0.00020 0.00000 -0.02857 -0.02854 4.64519 R16 4.52476 -0.00010 0.00000 -0.00324 -0.00329 4.52147 R17 5.22686 0.00034 0.00000 0.02329 0.02327 5.25013 R18 2.03240 0.00018 0.00000 0.00042 0.00042 2.03281 R19 2.03057 -0.00030 0.00000 -0.00007 0.00001 2.03058 R20 5.05941 0.00004 0.00000 -0.00233 -0.00241 5.05700 R21 3.85032 -0.00033 0.00000 -0.03331 -0.03332 3.81699 R22 4.66321 -0.00021 0.00000 -0.01982 -0.01984 4.64337 R23 4.54504 -0.00013 0.00000 -0.02551 -0.02549 4.51955 R24 4.67242 -0.00020 0.00000 -0.02892 -0.02886 4.64355 R25 5.20446 0.00038 0.00000 0.03632 0.03627 5.24073 R26 4.52825 -0.00013 0.00000 -0.00840 -0.00842 4.51983 R27 2.62195 0.00027 0.00000 0.00379 0.00383 2.62578 R28 2.03306 -0.00001 0.00000 0.00028 0.00029 2.03335 R29 2.02966 -0.00007 0.00000 0.00043 0.00042 2.03008 R30 2.03277 0.00000 0.00000 0.00031 0.00031 2.03308 R31 2.62199 0.00028 0.00000 0.00350 0.00357 2.62556 R32 2.03274 0.00008 0.00000 0.00041 0.00045 2.03319 R33 2.02970 -0.00004 0.00000 0.00035 0.00035 2.03005 A1 2.08238 0.00001 0.00000 -0.00421 -0.00421 2.07817 A2 2.07441 -0.00006 0.00000 0.00008 -0.00005 2.07435 A3 2.21666 0.00004 0.00000 0.00570 0.00568 2.22234 A4 1.99191 -0.00006 0.00000 -0.00646 -0.00653 1.98538 A5 2.28702 0.00004 0.00000 0.00112 0.00111 2.28813 A6 1.52080 -0.00003 0.00000 -0.00037 -0.00036 1.52044 A7 1.49628 0.00001 0.00000 -0.00263 -0.00264 1.49363 A8 1.42281 0.00019 0.00000 0.01242 0.01242 1.43523 A9 2.12376 0.00018 0.00000 0.01677 0.01676 2.14052 A10 0.84887 0.00009 0.00000 0.00250 0.00248 0.85135 A11 0.85620 0.00001 0.00000 0.00298 0.00298 0.85918 A12 0.75885 -0.00001 0.00000 0.00168 0.00167 0.76052 A13 2.06676 -0.00002 0.00000 -0.00333 -0.00339 2.06337 A14 2.10222 -0.00001 0.00000 -0.00010 -0.00020 2.10201 A15 1.68297 0.00002 0.00000 -0.00334 -0.00335 1.67963 A16 1.86732 0.00000 0.00000 -0.00140 -0.00142 1.86590 A17 2.06614 -0.00002 0.00000 -0.00268 -0.00270 2.06344 A18 1.91941 -0.00006 0.00000 -0.00875 -0.00877 1.91064 A19 2.14808 -0.00008 0.00000 -0.01005 -0.01009 2.13800 A20 1.52610 -0.00003 0.00000 -0.00972 -0.00974 1.51636 A21 1.91247 -0.00004 0.00000 -0.00377 -0.00378 1.90869 A22 1.51795 -0.00002 0.00000 -0.00410 -0.00408 1.51387 A23 1.67932 0.00002 0.00000 -0.00103 -0.00106 1.67826 A24 1.86791 -0.00002 0.00000 -0.00203 -0.00204 1.86587 A25 0.93010 0.00013 0.00000 0.00444 0.00442 0.93453 A26 1.03159 0.00010 0.00000 0.00549 0.00548 1.03707 A27 0.76947 -0.00001 0.00000 0.00078 0.00077 0.77024 A28 0.77085 -0.00001 0.00000 -0.00019 -0.00019 0.77065 A29 1.03099 0.00011 0.00000 0.00604 0.00602 1.03701 A30 0.94815 0.00011 0.00000 0.00738 0.00737 0.95552 A31 2.08419 0.00000 0.00000 -0.00501 -0.00500 2.07919 A32 2.07361 -0.00005 0.00000 0.00016 0.00005 2.07366 A33 2.21309 0.00007 0.00000 0.00867 0.00861 2.22170 A34 1.99143 -0.00007 0.00000 -0.00602 -0.00612 1.98531 A35 2.28896 0.00005 0.00000 0.00006 -0.00001 2.28895 A36 1.51367 -0.00003 0.00000 0.00407 0.00409 1.51776 A37 1.50413 -0.00001 0.00000 -0.00758 -0.00757 1.49657 A38 1.43290 0.00016 0.00000 0.00523 0.00526 1.43816 A39 2.12747 0.00019 0.00000 0.01402 0.01392 2.14138 A40 0.85036 0.00011 0.00000 0.00174 0.00174 0.85211 A41 0.85689 0.00002 0.00000 0.00255 0.00256 0.85945 A42 0.75852 0.00002 0.00000 0.00218 0.00217 0.76069 A43 0.84789 0.00010 0.00000 0.00378 0.00379 0.85168 A44 0.85604 -0.00001 0.00000 0.00314 0.00313 0.85917 A45 2.27885 0.00011 0.00000 0.00896 0.00897 2.28782 A46 0.75897 -0.00004 0.00000 0.00139 0.00137 0.76034 A47 2.21056 0.00010 0.00000 0.01195 0.01195 2.22250 A48 1.51573 -0.00001 0.00000 0.00446 0.00445 1.52019 A49 1.43489 0.00007 0.00000 0.00074 0.00072 1.43561 A50 1.48759 0.00010 0.00000 0.00534 0.00536 1.49295 A51 2.13722 0.00001 0.00000 0.00353 0.00348 2.14071 A52 2.07917 0.00011 0.00000 -0.00227 -0.00238 2.07679 A53 2.07641 -0.00013 0.00000 -0.00133 -0.00139 2.07502 A54 1.99358 -0.00009 0.00000 -0.00739 -0.00744 1.98614 A55 0.93220 0.00015 0.00000 0.00236 0.00237 0.93457 A56 1.03592 0.00008 0.00000 0.00118 0.00117 1.03709 A57 1.90504 -0.00001 0.00000 0.00524 0.00519 1.91022 A58 1.68309 0.00006 0.00000 -0.00508 -0.00512 1.67797 A59 0.77132 -0.00004 0.00000 -0.00111 -0.00113 0.77019 A60 0.77257 -0.00001 0.00000 -0.00198 -0.00200 0.77057 A61 2.12981 0.00003 0.00000 0.00759 0.00755 2.13737 A62 1.03538 0.00006 0.00000 0.00165 0.00163 1.03701 A63 0.95337 0.00009 0.00000 0.00203 0.00203 0.95540 A64 1.50939 0.00008 0.00000 0.00643 0.00642 1.51581 A65 1.87528 -0.00006 0.00000 -0.00961 -0.00964 1.86564 A66 1.68662 0.00007 0.00000 -0.00730 -0.00726 1.67936 A67 1.89822 -0.00001 0.00000 0.01012 0.01006 1.90828 A68 1.87450 -0.00003 0.00000 -0.00880 -0.00880 1.86571 A69 1.50140 0.00008 0.00000 0.01200 0.01199 1.51339 A70 2.06598 -0.00009 0.00000 -0.00242 -0.00238 2.06360 A71 2.10119 0.00015 0.00000 0.00032 0.00010 2.10129 A72 2.06555 -0.00010 0.00000 -0.00195 -0.00186 2.06369 A73 0.84934 0.00013 0.00000 0.00301 0.00304 0.85237 A74 0.85658 0.00002 0.00000 0.00284 0.00285 0.85944 A75 2.28148 0.00012 0.00000 0.00729 0.00728 2.28876 A76 0.75862 -0.00001 0.00000 0.00192 0.00190 0.76051 A77 2.20681 0.00013 0.00000 0.01513 0.01506 2.22187 A78 1.50919 -0.00001 0.00000 0.00843 0.00842 1.51760 A79 1.44425 0.00006 0.00000 -0.00579 -0.00579 1.43846 A80 1.49622 0.00006 0.00000 -0.00021 -0.00017 1.49605 A81 2.14008 0.00004 0.00000 0.00153 0.00141 2.14149 A82 2.08115 0.00010 0.00000 -0.00304 -0.00312 2.07803 A83 2.07547 -0.00014 0.00000 -0.00122 -0.00128 2.07419 A84 1.99321 -0.00007 0.00000 -0.00717 -0.00727 1.98594 D1 -0.30148 -0.00013 0.00000 -0.01468 -0.01466 -0.31614 D2 -3.10979 0.00005 0.00000 0.00634 0.00634 -3.10345 D3 -2.33271 -0.00008 0.00000 -0.00663 -0.00660 -2.33931 D4 -1.97498 -0.00009 0.00000 -0.00778 -0.00776 -1.98274 D5 -2.87809 0.00012 0.00000 0.00763 0.00765 -2.87044 D6 0.59678 0.00029 0.00000 0.02866 0.02865 0.62543 D7 1.37387 0.00016 0.00000 0.01568 0.01570 1.38957 D8 1.73160 0.00015 0.00000 0.01454 0.01455 1.74614 D9 1.62837 -0.00013 0.00000 -0.01448 -0.01449 1.61388 D10 -1.17994 0.00004 0.00000 0.00654 0.00650 -1.17344 D11 -0.40286 -0.00009 0.00000 -0.00643 -0.00644 -0.40930 D12 -0.04513 -0.00010 0.00000 -0.00758 -0.00760 -0.05273 D13 2.55753 -0.00002 0.00000 -0.00562 -0.00558 2.55195 D14 3.01986 -0.00013 0.00000 -0.00815 -0.00816 3.01169 D15 -1.98788 0.00001 0.00000 0.00409 0.00409 -1.98379 D16 2.14815 0.00010 0.00000 0.00686 0.00681 2.15496 D17 3.10345 0.00001 0.00000 -0.00257 -0.00254 3.10091 D18 -2.71741 -0.00011 0.00000 -0.00510 -0.00512 -2.72253 D19 -1.44196 0.00004 0.00000 0.00714 0.00714 -1.43483 D20 2.69407 0.00013 0.00000 0.00991 0.00985 2.70392 D21 2.07492 0.00007 0.00000 -0.00225 -0.00221 2.07272 D22 2.53725 -0.00004 0.00000 -0.00478 -0.00479 2.53246 D23 -2.47049 0.00010 0.00000 0.00746 0.00747 -2.46302 D24 1.66555 0.00019 0.00000 0.01023 0.01019 1.67573 D25 3.11649 -0.00005 0.00000 -0.01022 -0.01024 3.10625 D26 -0.58919 -0.00030 0.00000 -0.03297 -0.03298 -0.62218 D27 1.19883 -0.00006 0.00000 -0.01895 -0.01896 1.17987 D28 0.30806 0.00013 0.00000 0.01092 0.01089 0.31895 D29 2.88556 -0.00013 0.00000 -0.01183 -0.01186 2.87371 D30 -1.60960 0.00011 0.00000 0.00219 0.00217 -1.60744 D31 2.34498 0.00006 0.00000 -0.00134 -0.00138 2.34360 D32 -1.36070 -0.00019 0.00000 -0.02409 -0.02412 -1.38483 D33 0.42732 0.00005 0.00000 -0.01007 -0.01010 0.41722 D34 1.99140 0.00007 0.00000 -0.00286 -0.00288 1.98852 D35 -1.71428 -0.00018 0.00000 -0.02562 -0.02563 -1.73991 D36 0.07374 0.00006 0.00000 -0.01160 -0.01160 0.06214 D37 -1.43514 -0.00002 0.00000 0.00015 0.00011 -1.43503 D38 -2.46439 0.00009 0.00000 0.00158 0.00158 -2.46282 D39 -1.98626 0.00005 0.00000 0.00117 0.00116 -1.98511 D40 2.69686 0.00002 0.00000 0.00691 0.00685 2.70372 D41 1.66761 0.00012 0.00000 0.00835 0.00832 1.67593 D42 2.14574 0.00009 0.00000 0.00794 0.00790 2.15364 D43 3.10267 -0.00003 0.00000 -0.00219 -0.00217 3.10049 D44 2.07341 0.00007 0.00000 -0.00075 -0.00071 2.07270 D45 2.55154 0.00003 0.00000 -0.00116 -0.00113 2.55041 D46 -2.71905 -0.00009 0.00000 -0.00401 -0.00400 -2.72305 D47 2.53488 0.00002 0.00000 -0.00257 -0.00253 2.53235 D48 3.01301 -0.00002 0.00000 -0.00299 -0.00295 3.01006 D49 -2.42445 0.00010 0.00000 0.00389 0.00389 -2.42056 D50 2.42294 -0.00009 0.00000 -0.00233 -0.00237 2.42057 D51 3.13192 0.00002 0.00000 0.00697 0.00696 3.13888 D52 -1.70022 0.00018 0.00000 0.00347 0.00350 -1.69672 D53 -3.13602 -0.00001 0.00000 -0.00275 -0.00276 -3.13878 D54 -2.42704 0.00011 0.00000 0.00655 0.00657 -2.42046 D55 -3.13039 -0.00002 0.00000 -0.00850 -0.00847 -3.13886 D56 1.71700 -0.00021 0.00000 -0.01472 -0.01473 1.70227 D57 2.42598 -0.00010 0.00000 -0.00542 -0.00540 2.42058 D58 0.90750 -0.00006 0.00000 -0.00348 -0.00350 0.90400 D59 -2.69103 -0.00003 0.00000 -0.01051 -0.01050 -2.70153 D60 -1.66325 -0.00012 0.00000 -0.01067 -0.01071 -1.67396 D61 -2.16605 -0.00004 0.00000 0.00508 0.00506 -2.16098 D62 1.44099 0.00000 0.00000 -0.00372 -0.00367 1.43732 D63 2.46877 -0.00009 0.00000 -0.00388 -0.00388 2.46489 D64 1.96597 -0.00001 0.00000 0.01188 0.01189 1.97786 D65 -3.08321 -0.00001 0.00000 -0.01122 -0.01118 -3.09438 D66 -2.05543 -0.00011 0.00000 -0.01138 -0.01139 -2.06682 D67 -2.55822 -0.00002 0.00000 0.00437 0.00439 -2.55384 D68 2.74009 0.00005 0.00000 -0.01024 -0.01020 2.72989 D69 -2.51532 -0.00005 0.00000 -0.01040 -0.01041 -2.52573 D70 -3.01811 0.00004 0.00000 0.00536 0.00536 -3.01275 D71 2.03021 -0.00006 0.00000 -0.00127 -0.00128 2.02892 D72 -2.56407 0.00005 0.00000 0.00906 0.00905 -2.55502 D73 -3.02490 0.00017 0.00000 0.01079 0.01080 -3.01410 D74 -2.16829 -0.00005 0.00000 0.00639 0.00635 -2.16195 D75 1.96800 0.00003 0.00000 0.00896 0.00892 1.97692 D76 -3.08379 -0.00005 0.00000 -0.01090 -0.01087 -3.09466 D77 2.73857 0.00007 0.00000 -0.00918 -0.00913 2.72944 D78 -2.68801 -0.00015 0.00000 -0.01357 -0.01357 -2.70159 D79 1.44828 -0.00007 0.00000 -0.01100 -0.01100 1.43728 D80 -2.05680 -0.00008 0.00000 -0.00993 -0.00993 -2.06672 D81 -2.51763 0.00004 0.00000 -0.00820 -0.00818 -2.52580 D82 -1.66102 -0.00018 0.00000 -0.01260 -0.01263 -1.67365 D83 2.47527 -0.00011 0.00000 -0.01003 -0.01005 2.46522 D84 2.04456 -0.00002 0.00000 -0.01075 -0.01072 2.03384 D85 0.89521 0.00001 0.00000 0.00342 0.00339 0.89861 D86 -0.41039 0.00006 0.00000 -0.00011 -0.00008 -0.41046 D87 -0.05178 0.00002 0.00000 -0.00210 -0.00209 -0.05386 D88 1.60580 0.00006 0.00000 0.00633 0.00633 1.61213 D89 -1.19442 0.00022 0.00000 0.01993 0.01994 -1.17448 D90 -2.32400 -0.00011 0.00000 -0.01486 -0.01482 -2.33882 D91 -1.96539 -0.00015 0.00000 -0.01685 -0.01683 -1.98222 D92 -0.30781 -0.00011 0.00000 -0.00842 -0.00841 -0.31623 D93 -3.10803 0.00005 0.00000 0.00518 0.00520 -3.10284 D94 1.38114 0.00012 0.00000 0.00856 0.00856 1.38970 D95 1.73975 0.00008 0.00000 0.00656 0.00655 1.74630 D96 -2.88586 0.00012 0.00000 0.01499 0.01497 -2.87089 D97 0.59711 0.00028 0.00000 0.02860 0.02858 0.62568 D98 0.43444 -0.00009 0.00000 -0.01606 -0.01621 0.41823 D99 2.33694 0.00009 0.00000 0.00645 0.00640 2.34334 D100 -1.36703 -0.00016 0.00000 -0.01781 -0.01783 -1.38487 D101 0.07995 -0.00005 0.00000 -0.01681 -0.01690 0.06305 D102 1.98244 0.00014 0.00000 0.00570 0.00572 1.98816 D103 -1.72152 -0.00011 0.00000 -0.01855 -0.01852 -1.74004 D104 1.21286 -0.00024 0.00000 -0.03196 -0.03209 1.18076 D105 3.11535 -0.00006 0.00000 -0.00945 -0.00947 3.10587 D106 -0.58862 -0.00031 0.00000 -0.03371 -0.03371 -0.62233 D107 -1.58744 -0.00008 0.00000 -0.01827 -0.01838 -1.60583 D108 0.31505 0.00011 0.00000 0.00424 0.00423 0.31928 D109 2.89427 -0.00014 0.00000 -0.02002 -0.02000 2.87426 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.030575 0.001800 NO RMS Displacement 0.005376 0.001200 NO Predicted change in Energy=-1.128984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112209 -0.486119 -2.428705 2 6 0 -0.380622 0.723942 -3.056628 3 1 0 -0.456216 0.734490 -4.129714 4 1 0 -0.276590 -1.402548 -2.967775 5 1 0 -0.281021 -0.570001 -1.370711 6 6 0 -0.135868 1.925390 -2.403318 7 1 0 -0.320412 2.850056 -2.921108 8 1 0 -0.303377 1.982012 -1.343429 9 6 0 1.906446 -0.466665 -2.334629 10 6 0 2.150912 0.736309 -1.683627 11 1 0 2.225809 0.728210 -0.610409 12 1 0 2.088950 -1.389146 -1.811655 13 1 0 2.076706 -0.527697 -3.393568 14 6 0 1.881966 1.944493 -2.314786 15 1 0 2.048040 2.862495 -1.778789 16 1 0 2.048085 2.024554 -3.373097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389454 0.000000 3 H 2.121712 1.075797 0.000000 4 H 1.075853 2.130886 2.439119 0.000000 5 H 1.074655 2.127563 3.056876 1.801046 0.000000 6 C 2.411758 1.389314 2.121629 3.378399 2.704500 7 H 3.378739 2.131280 2.440244 4.253086 3.755273 8 H 2.702968 2.126912 3.056641 3.754259 2.552256 9 C 2.020939 2.677594 3.201136 2.458129 2.392661 10 C 2.677907 2.879922 3.574977 3.480879 2.778248 11 H 3.201113 3.574562 4.424795 4.044664 2.923630 12 H 2.457907 3.480501 4.044886 2.632979 2.546015 13 H 2.392496 2.778236 2.924162 2.546501 3.106866 14 C 3.146043 2.675702 3.197681 4.035895 3.448546 15 H 4.037608 3.479178 4.040612 5.000818 4.168102 16 H 3.444158 2.773150 2.916891 4.160940 4.020696 6 7 8 9 10 6 C 0.000000 7 H 1.075719 0.000000 8 H 1.074537 1.800795 0.000000 9 C 3.146060 4.037759 3.444098 0.000000 10 C 2.676048 3.479473 2.773273 1.389502 0.000000 11 H 3.197699 4.040396 2.916525 2.121946 1.075858 12 H 4.035595 5.000675 4.160188 1.076002 2.130209 13 H 3.448727 4.168767 4.020759 1.074274 2.127703 14 C 2.019866 2.457263 2.391791 2.411364 1.389389 15 H 2.457165 2.629565 2.548323 3.378211 2.130798 16 H 2.391643 2.548633 3.106563 2.702711 2.127077 11 12 13 14 15 11 H 0.000000 12 H 2.438220 0.000000 13 H 3.057043 1.801303 0.000000 14 C 2.121903 3.377741 2.704334 0.000000 15 H 2.439648 4.251964 3.755228 1.075918 0.000000 16 H 3.056884 3.754080 2.552494 1.074257 1.801101 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 0.977512 -1.206173 -0.255591 2 6 0 1.412702 0.000535 0.278308 3 1 0 1.804387 0.001751 1.280267 4 1 0 1.301077 -2.125952 0.199131 5 1 0 0.824119 -1.278439 -1.316784 6 6 0 0.976495 1.205584 -0.258138 7 1 0 1.300720 2.127128 0.192201 8 1 0 0.820357 1.273813 -1.319079 9 6 0 -0.977636 -1.205819 0.255867 10 6 0 -1.412892 0.000738 -0.278444 11 1 0 -1.803968 0.001978 -1.280706 12 1 0 -1.301473 -2.125108 -0.200003 13 1 0 -0.824379 -1.278477 1.316668 14 6 0 -0.976218 1.205543 0.258363 15 1 0 -1.300492 2.126850 -0.192902 16 1 0 -0.820133 1.274012 1.319013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921701 4.0327399 2.4722137 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 231.7616214346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619319498 A.U. after 10 cycles Convg = 0.9307D-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 -0.000110472 0.000146433 0.000371465 2 6 0.000023753 -0.000192180 0.000148292 3 1 -0.000027800 0.000003253 -0.000021276 4 1 0.000041987 -0.000019042 -0.000182017 5 1 0.000076830 0.000084817 -0.000278171 6 6 0.000030703 -0.000077905 0.000539131 7 1 0.000037253 0.000062071 -0.000296275 8 1 -0.000029767 -0.000006182 -0.000197115 9 6 0.000113012 -0.000008706 0.000239128 10 6 -0.000172495 -0.000158328 -0.000450833 11 1 0.000050813 0.000006161 -0.000052838 12 1 -0.000056220 -0.000024128 0.000002814 13 1 -0.000006884 0.000069317 0.000037522 14 6 0.000005298 0.000098408 -0.000003790 15 1 -0.000065157 0.000014756 0.000119153 16 1 0.000089146 0.000001255 0.000024811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539131 RMS 0.000156061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000200012 RMS 0.000032769 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02291 0.00237 0.00564 0.00715 0.00756 Eigenvalues --- 0.00796 0.00821 0.00938 0.01076 0.01187 Eigenvalues --- 0.01210 0.01211 0.01237 0.01268 0.01471 Eigenvalues --- 0.01513 0.01559 0.01858 0.01966 0.02190 Eigenvalues --- 0.03089 0.03396 0.03572 0.04499 0.05533 Eigenvalues --- 0.05986 0.06087 0.07101 0.18557 0.23514 Eigenvalues --- 0.23659 0.26521 0.26674 0.28235 0.28648 Eigenvalues --- 0.29121 0.31549 0.31836 0.31989 0.33811 Eigenvalues --- 0.39022 0.39074 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R15 R22 1 0.30857 -0.30753 0.20187 -0.19466 0.18926 R6 R23 R7 R26 R16 1 -0.18796 0.14033 -0.13228 0.12970 -0.12063 RFO step: Lambda0=1.834852015D-07 Lambda=-5.27718316D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118153 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62569 -0.00009 0.00000 -0.00023 -0.00022 2.62546 R2 2.03307 0.00007 0.00000 0.00023 0.00023 2.03330 R3 2.03080 -0.00020 0.00000 -0.00068 -0.00068 2.03012 R4 3.81902 0.00003 0.00000 -0.00092 -0.00092 3.81811 R5 5.06051 -0.00006 0.00000 -0.00233 -0.00233 5.05819 R6 4.64477 0.00002 0.00000 -0.00176 -0.00176 4.64301 R7 4.52116 0.00002 0.00000 0.00035 0.00035 4.52151 R8 2.03296 0.00002 0.00000 0.00011 0.00011 2.03307 R9 2.62542 0.00002 0.00000 0.00008 0.00008 2.62550 R10 5.05992 -0.00001 0.00000 -0.00114 -0.00114 5.05878 R11 5.44226 -0.00007 0.00000 -0.00199 -0.00199 5.44028 R12 5.25010 -0.00003 0.00000 -0.00111 -0.00111 5.24899 R13 5.05634 0.00001 0.00000 0.00166 0.00165 5.05800 R14 5.24049 0.00003 0.00000 0.00682 0.00682 5.24731 R15 4.64519 0.00004 0.00000 -0.00176 -0.00176 4.64343 R16 4.52147 -0.00005 0.00000 -0.00039 -0.00039 4.52109 R17 5.25013 -0.00007 0.00000 -0.00213 -0.00213 5.24799 R18 2.03281 0.00015 0.00000 0.00042 0.00043 2.03324 R19 2.03058 -0.00015 0.00000 -0.00042 -0.00042 2.03016 R20 5.05700 -0.00005 0.00000 0.00032 0.00032 5.05732 R21 3.81699 -0.00001 0.00000 0.00065 0.00065 3.81764 R22 4.64337 0.00000 0.00000 -0.00046 -0.00046 4.64291 R23 4.51955 0.00003 0.00000 0.00210 0.00211 4.52166 R24 4.64355 0.00004 0.00000 -0.00018 -0.00018 4.64338 R25 5.24073 -0.00001 0.00000 0.00519 0.00519 5.24592 R26 4.51983 -0.00002 0.00000 0.00113 0.00113 4.52096 R27 2.62578 -0.00010 0.00000 -0.00042 -0.00042 2.62536 R28 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03331 R29 2.03008 -0.00004 0.00000 -0.00002 -0.00002 2.03006 R30 2.03308 -0.00005 0.00000 0.00000 0.00000 2.03308 R31 2.62556 0.00000 0.00000 -0.00031 -0.00030 2.62526 R32 2.03319 0.00005 0.00000 0.00009 0.00009 2.03328 R33 2.03005 -0.00003 0.00000 0.00006 0.00006 2.03011 A1 2.07817 -0.00002 0.00000 -0.00097 -0.00097 2.07720 A2 2.07435 -0.00002 0.00000 0.00017 0.00018 2.07453 A3 2.22234 0.00001 0.00000 0.00014 0.00013 2.22248 A4 1.98538 0.00003 0.00000 0.00100 0.00100 1.98637 A5 2.28813 -0.00004 0.00000 -0.00041 -0.00041 2.28773 A6 1.52044 -0.00001 0.00000 -0.00058 -0.00058 1.51986 A7 1.49363 -0.00001 0.00000 -0.00057 -0.00057 1.49306 A8 1.43523 0.00002 0.00000 0.00055 0.00055 1.43577 A9 2.14052 0.00001 0.00000 0.00046 0.00046 2.14097 A10 0.85135 -0.00001 0.00000 0.00046 0.00046 0.85181 A11 0.85918 -0.00003 0.00000 0.00002 0.00002 0.85920 A12 0.76052 -0.00001 0.00000 0.00020 0.00020 0.76071 A13 2.06337 0.00001 0.00000 -0.00051 -0.00051 2.06286 A14 2.10201 -0.00001 0.00000 0.00084 0.00083 2.10285 A15 1.67963 0.00001 0.00000 -0.00016 -0.00016 1.67947 A16 1.86590 0.00000 0.00000 0.00020 0.00020 1.86610 A17 2.06344 0.00000 0.00000 -0.00052 -0.00052 2.06292 A18 1.91064 0.00000 0.00000 -0.00112 -0.00112 1.90952 A19 2.13800 -0.00002 0.00000 -0.00065 -0.00065 2.13735 A20 1.51636 0.00000 0.00000 -0.00118 -0.00118 1.51518 A21 1.90869 -0.00001 0.00000 0.00039 0.00039 1.90908 A22 1.51387 0.00000 0.00000 0.00076 0.00076 1.51463 A23 1.67826 -0.00001 0.00000 0.00088 0.00088 1.67914 A24 1.86587 -0.00002 0.00000 0.00026 0.00026 1.86612 A25 0.93453 0.00000 0.00000 0.00036 0.00036 0.93488 A26 1.03707 -0.00001 0.00000 0.00031 0.00031 1.03739 A27 0.77024 -0.00003 0.00000 0.00003 0.00003 0.77028 A28 0.77065 -0.00001 0.00000 -0.00033 -0.00033 0.77033 A29 1.03701 -0.00002 0.00000 0.00040 0.00040 1.03741 A30 0.95552 -0.00002 0.00000 0.00056 0.00056 0.95609 A31 2.07919 -0.00002 0.00000 -0.00172 -0.00172 2.07747 A32 2.07366 -0.00001 0.00000 0.00063 0.00063 2.07429 A33 2.22170 0.00001 0.00000 0.00060 0.00059 2.22229 A34 1.98531 0.00003 0.00000 0.00093 0.00093 1.98624 A35 2.28895 -0.00002 0.00000 -0.00083 -0.00084 2.28811 A36 1.51776 -0.00002 0.00000 0.00157 0.00158 1.51935 A37 1.49657 -0.00002 0.00000 -0.00258 -0.00257 1.49399 A38 1.43816 0.00003 0.00000 -0.00151 -0.00151 1.43665 A39 2.14138 0.00003 0.00000 -0.00014 -0.00014 2.14124 A40 0.85211 0.00002 0.00000 -0.00013 -0.00013 0.85198 A41 0.85945 -0.00001 0.00000 -0.00023 -0.00023 0.85922 A42 0.76069 0.00001 0.00000 -0.00005 -0.00005 0.76064 A43 0.85168 -0.00001 0.00000 0.00000 0.00000 0.85168 A44 0.85917 -0.00006 0.00000 0.00004 0.00004 0.85921 A45 2.28782 -0.00003 0.00000 -0.00043 -0.00043 2.28739 A46 0.76034 -0.00002 0.00000 0.00037 0.00037 0.76071 A47 2.22250 0.00000 0.00000 -0.00037 -0.00037 2.22214 A48 1.52019 -0.00001 0.00000 -0.00053 -0.00053 1.51966 A49 1.43561 0.00000 0.00000 0.00047 0.00047 1.43608 A50 1.49295 0.00003 0.00000 -0.00019 -0.00019 1.49276 A51 2.14071 -0.00003 0.00000 0.00061 0.00061 2.14132 A52 2.07679 0.00003 0.00000 0.00059 0.00059 2.07738 A53 2.07502 -0.00005 0.00000 -0.00056 -0.00056 2.07446 A54 1.98614 0.00002 0.00000 0.00027 0.00027 1.98641 A55 0.93457 -0.00001 0.00000 0.00041 0.00041 0.93498 A56 1.03709 -0.00002 0.00000 0.00047 0.00047 1.03756 A57 1.91022 -0.00001 0.00000 -0.00090 -0.00090 1.90933 A58 1.67797 0.00001 0.00000 0.00147 0.00147 1.67944 A59 0.77019 -0.00004 0.00000 0.00020 0.00020 0.77039 A60 0.77057 -0.00002 0.00000 -0.00009 -0.00009 0.77049 A61 2.13737 -0.00001 0.00000 -0.00024 -0.00024 2.13713 A62 1.03701 -0.00003 0.00000 0.00055 0.00055 1.03756 A63 0.95540 -0.00003 0.00000 0.00084 0.00084 0.95625 A64 1.51581 0.00002 0.00000 -0.00091 -0.00091 1.51490 A65 1.86564 -0.00002 0.00000 0.00085 0.00085 1.86649 A66 1.67936 0.00003 0.00000 0.00041 0.00041 1.67976 A67 1.90828 -0.00002 0.00000 0.00057 0.00057 1.90885 A68 1.86571 0.00000 0.00000 0.00076 0.00076 1.86647 A69 1.51339 0.00001 0.00000 0.00091 0.00091 1.51430 A70 2.06360 -0.00003 0.00000 -0.00083 -0.00083 2.06276 A71 2.10129 0.00005 0.00000 0.00189 0.00189 2.10318 A72 2.06369 -0.00003 0.00000 -0.00092 -0.00092 2.06277 A73 0.85237 0.00002 0.00000 -0.00053 -0.00053 0.85184 A74 0.85944 -0.00003 0.00000 -0.00018 -0.00017 0.85926 A75 2.28876 -0.00001 0.00000 -0.00100 -0.00100 2.28776 A76 0.76051 0.00001 0.00000 0.00017 0.00017 0.76068 A77 2.22187 0.00001 0.00000 0.00007 0.00006 2.22193 A78 1.51760 -0.00001 0.00000 0.00150 0.00151 1.51911 A79 1.43846 0.00001 0.00000 -0.00139 -0.00139 1.43707 A80 1.49605 0.00001 0.00000 -0.00238 -0.00238 1.49368 A81 2.14149 0.00000 0.00000 0.00029 0.00029 2.14177 A82 2.07803 0.00002 0.00000 -0.00030 -0.00030 2.07773 A83 2.07419 -0.00004 0.00000 0.00004 0.00004 2.07423 A84 1.98594 0.00002 0.00000 0.00017 0.00017 1.98612 D1 -0.31614 0.00002 0.00000 0.00010 0.00010 -0.31604 D2 -3.10345 0.00002 0.00000 0.00079 0.00079 -3.10266 D3 -2.33931 0.00003 0.00000 -0.00007 -0.00007 -2.33938 D4 -1.98274 0.00002 0.00000 -0.00074 -0.00074 -1.98348 D5 -2.87044 0.00001 0.00000 -0.00061 -0.00061 -2.87105 D6 0.62543 0.00001 0.00000 0.00009 0.00009 0.62552 D7 1.38957 0.00002 0.00000 -0.00078 -0.00078 1.38879 D8 1.74614 0.00001 0.00000 -0.00144 -0.00144 1.74470 D9 1.61388 -0.00001 0.00000 -0.00167 -0.00167 1.61221 D10 -1.17344 -0.00002 0.00000 -0.00097 -0.00097 -1.17441 D11 -0.40930 -0.00001 0.00000 -0.00184 -0.00184 -0.41114 D12 -0.05273 -0.00001 0.00000 -0.00250 -0.00250 -0.05523 D13 2.55195 -0.00001 0.00000 -0.00181 -0.00181 2.55014 D14 3.01169 -0.00004 0.00000 -0.00245 -0.00245 3.00925 D15 -1.98379 -0.00003 0.00000 -0.00038 -0.00038 -1.98417 D16 2.15496 0.00000 0.00000 0.00025 0.00025 2.15521 D17 3.10091 0.00003 0.00000 -0.00110 -0.00110 3.09981 D18 -2.72253 0.00001 0.00000 -0.00174 -0.00174 -2.72427 D19 -1.43483 0.00001 0.00000 0.00033 0.00033 -1.43450 D20 2.70392 0.00004 0.00000 0.00096 0.00096 2.70488 D21 2.07272 0.00002 0.00000 -0.00115 -0.00115 2.07157 D22 2.53246 -0.00001 0.00000 -0.00179 -0.00179 2.53067 D23 -2.46302 0.00000 0.00000 0.00028 0.00028 -2.46274 D24 1.67573 0.00003 0.00000 0.00091 0.00091 1.67664 D25 3.10625 -0.00002 0.00000 -0.00268 -0.00268 3.10357 D26 -0.62218 -0.00002 0.00000 -0.00267 -0.00267 -0.62485 D27 1.17987 0.00002 0.00000 -0.00386 -0.00386 1.17600 D28 0.31895 -0.00002 0.00000 -0.00199 -0.00199 0.31696 D29 2.87371 -0.00002 0.00000 -0.00198 -0.00198 2.87173 D30 -1.60744 0.00001 0.00000 -0.00317 -0.00317 -1.61060 D31 2.34360 -0.00003 0.00000 -0.00296 -0.00296 2.34064 D32 -1.38483 -0.00003 0.00000 -0.00295 -0.00295 -1.38778 D33 0.41722 0.00001 0.00000 -0.00414 -0.00414 0.41308 D34 1.98852 -0.00003 0.00000 -0.00343 -0.00343 1.98509 D35 -1.73991 -0.00003 0.00000 -0.00342 -0.00342 -1.74333 D36 0.06214 0.00001 0.00000 -0.00461 -0.00462 0.05752 D37 -1.43503 0.00002 0.00000 0.00054 0.00054 -1.43448 D38 -2.46282 0.00001 0.00000 0.00004 0.00004 -2.46277 D39 -1.98511 0.00000 0.00000 0.00099 0.00099 -1.98412 D40 2.70372 0.00002 0.00000 0.00109 0.00109 2.70481 D41 1.67593 0.00001 0.00000 0.00059 0.00059 1.67652 D42 2.15364 0.00000 0.00000 0.00153 0.00153 2.15517 D43 3.10049 0.00003 0.00000 -0.00080 -0.00080 3.09969 D44 2.07270 0.00002 0.00000 -0.00130 -0.00130 2.07140 D45 2.55041 0.00001 0.00000 -0.00036 -0.00036 2.55006 D46 -2.72305 0.00002 0.00000 -0.00140 -0.00140 -2.72445 D47 2.53235 0.00001 0.00000 -0.00190 -0.00190 2.53045 D48 3.01006 0.00001 0.00000 -0.00096 -0.00096 3.00910 D49 -2.42056 0.00000 0.00000 0.00070 0.00070 -2.41986 D50 2.42057 -0.00001 0.00000 -0.00063 -0.00063 2.41994 D51 3.13888 0.00000 0.00000 0.00208 0.00208 3.14097 D52 -1.69672 -0.00001 0.00000 -0.00080 -0.00080 -1.69753 D53 -3.13878 -0.00002 0.00000 -0.00213 -0.00213 -3.14091 D54 -2.42046 0.00000 0.00000 0.00058 0.00058 -2.41989 D55 -3.13886 -0.00001 0.00000 -0.00203 -0.00203 -3.14089 D56 1.70227 -0.00002 0.00000 -0.00336 -0.00336 1.69891 D57 2.42058 -0.00001 0.00000 -0.00065 -0.00065 2.41993 D58 0.90400 -0.00002 0.00000 -0.00117 -0.00117 0.90283 D59 -2.70153 -0.00002 0.00000 -0.00266 -0.00266 -2.70419 D60 -1.67396 -0.00001 0.00000 -0.00208 -0.00208 -1.67604 D61 -2.16098 0.00004 0.00000 0.00394 0.00394 -2.15704 D62 1.43732 -0.00002 0.00000 -0.00216 -0.00216 1.43516 D63 2.46489 -0.00002 0.00000 -0.00158 -0.00158 2.46331 D64 1.97786 0.00003 0.00000 0.00444 0.00444 1.98231 D65 -3.09438 -0.00002 0.00000 -0.00377 -0.00377 -3.09815 D66 -2.06682 -0.00001 0.00000 -0.00318 -0.00318 -2.07000 D67 -2.55384 0.00003 0.00000 0.00284 0.00283 -2.55100 D68 2.72989 -0.00002 0.00000 -0.00373 -0.00373 2.72616 D69 -2.52573 -0.00001 0.00000 -0.00315 -0.00315 -2.52888 D70 -3.01275 0.00003 0.00000 0.00287 0.00287 -3.00988 D71 2.02892 -0.00001 0.00000 0.00013 0.00013 2.02905 D72 -2.55502 0.00005 0.00000 0.00405 0.00405 -2.55097 D73 -3.01410 0.00008 0.00000 0.00420 0.00420 -3.00990 D74 -2.16195 0.00003 0.00000 0.00495 0.00495 -2.15699 D75 1.97692 0.00005 0.00000 0.00548 0.00548 1.98241 D76 -3.09466 -0.00002 0.00000 -0.00357 -0.00357 -3.09823 D77 2.72944 0.00000 0.00000 -0.00342 -0.00341 2.72603 D78 -2.70159 -0.00004 0.00000 -0.00267 -0.00267 -2.70425 D79 1.43728 -0.00002 0.00000 -0.00214 -0.00214 1.43515 D80 -2.06672 -0.00002 0.00000 -0.00346 -0.00346 -2.07019 D81 -2.52580 0.00001 0.00000 -0.00331 -0.00331 -2.52912 D82 -1.67365 -0.00003 0.00000 -0.00256 -0.00256 -1.67621 D83 2.46522 -0.00001 0.00000 -0.00203 -0.00203 2.46319 D84 2.03384 0.00002 0.00000 -0.00331 -0.00331 2.03053 D85 0.89861 0.00002 0.00000 0.00323 0.00323 0.90184 D86 -0.41046 0.00005 0.00000 -0.00065 -0.00065 -0.41112 D87 -0.05386 0.00004 0.00000 -0.00125 -0.00125 -0.05511 D88 1.61213 0.00004 0.00000 -0.00002 -0.00002 1.61211 D89 -1.17448 0.00004 0.00000 -0.00024 -0.00024 -1.17472 D90 -2.33882 0.00004 0.00000 -0.00012 -0.00012 -2.33894 D91 -1.98222 0.00002 0.00000 -0.00071 -0.00071 -1.98293 D92 -0.31623 0.00002 0.00000 0.00051 0.00051 -0.31572 D93 -3.10284 0.00002 0.00000 0.00029 0.00029 -3.10254 D94 1.38970 0.00001 0.00000 -0.00075 -0.00075 1.38895 D95 1.74630 0.00000 0.00000 -0.00134 -0.00134 1.74496 D96 -2.87089 0.00000 0.00000 -0.00012 -0.00012 -2.87101 D97 0.62568 0.00000 0.00000 -0.00034 -0.00034 0.62535 D98 0.41823 -0.00005 0.00000 -0.00519 -0.00519 0.41304 D99 2.34334 -0.00004 0.00000 -0.00313 -0.00314 2.34020 D100 -1.38487 -0.00003 0.00000 -0.00324 -0.00324 -1.38811 D101 0.06305 -0.00003 0.00000 -0.00566 -0.00566 0.05739 D102 1.98816 -0.00002 0.00000 -0.00360 -0.00360 1.98456 D103 -1.74004 -0.00001 0.00000 -0.00371 -0.00371 -1.74375 D104 1.18076 -0.00003 0.00000 -0.00449 -0.00449 1.17627 D105 3.10587 -0.00002 0.00000 -0.00243 -0.00243 3.10344 D106 -0.62233 -0.00001 0.00000 -0.00253 -0.00254 -0.62487 D107 -1.60583 -0.00003 0.00000 -0.00472 -0.00472 -1.61055 D108 0.31928 -0.00002 0.00000 -0.00267 -0.00267 0.31662 D109 2.87426 -0.00001 0.00000 -0.00277 -0.00277 2.87149 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007769 0.001800 NO RMS Displacement 0.001182 0.001200 YES Predicted change in Energy=-2.546780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112034 -0.486315 -2.427160 2 6 0 -0.380916 0.723310 -3.055459 3 1 0 -0.456641 0.732870 -4.128602 4 1 0 -0.276506 -1.402565 -2.966749 5 1 0 -0.279949 -0.569803 -1.369359 6 6 0 -0.135984 1.925721 -2.403902 7 1 0 -0.319437 2.848884 -2.925219 8 1 0 -0.304805 1.985030 -1.344594 9 6 0 1.906258 -0.467083 -2.335688 10 6 0 2.150756 0.735756 -1.684918 11 1 0 2.226237 0.726761 -0.611747 12 1 0 2.088757 -1.389828 -1.813219 13 1 0 2.075886 -0.527424 -3.394754 14 6 0 1.882121 1.945034 -2.313759 15 1 0 2.046884 2.861816 -1.775184 16 1 0 2.049971 2.027610 -3.371635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 H 2.121337 1.075853 0.000000 4 H 1.075974 2.130285 2.437711 0.000000 5 H 1.074295 2.127268 3.056403 1.801432 0.000000 6 C 2.412267 1.389356 2.121392 3.378466 2.705300 7 H 3.378554 2.130447 2.438128 4.251868 3.756285 8 H 2.704932 2.127155 3.056412 3.756060 2.555074 9 C 2.020454 2.676989 3.199643 2.457198 2.392455 10 C 2.676677 2.878872 3.573530 3.479527 2.777119 11 H 3.199186 3.573372 4.423362 4.042745 2.921647 12 H 2.456977 3.479626 4.043005 2.631589 2.545628 13 H 2.392680 2.777648 2.922424 2.546136 3.107085 14 C 3.146581 2.676577 3.198875 4.036395 3.448310 15 H 4.036828 3.479444 4.042106 5.000291 4.165916 16 H 3.447625 2.776757 2.921036 4.164437 4.022958 6 7 8 9 10 6 C 0.000000 7 H 1.075944 0.000000 8 H 1.074314 1.801342 0.000000 9 C 3.146571 4.036941 3.447306 0.000000 10 C 2.676216 3.479297 2.776020 1.389281 0.000000 11 H 3.198345 4.041783 2.920013 2.121231 1.075860 12 H 4.036241 5.000261 4.163942 1.075982 2.130355 13 H 3.448489 4.166232 4.022843 1.074261 2.127150 14 C 2.020209 2.457170 2.392388 2.412337 1.389230 15 H 2.456923 2.631012 2.546488 3.378684 2.130509 16 H 2.392757 2.547130 3.107359 2.705057 2.126984 11 12 13 14 15 11 H 0.000000 12 H 2.437701 0.000000 13 H 3.056258 1.801432 0.000000 14 C 2.121190 3.378541 2.705392 0.000000 15 H 2.438075 4.252021 3.756435 1.075965 0.000000 16 H 3.056184 3.756201 2.555270 1.074288 1.801268 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 0.977399 -1.205935 -0.256409 2 6 0 1.412478 0.000485 0.277921 3 1 0 1.803797 0.000849 1.280083 4 1 0 1.301274 -2.125430 0.198953 5 1 0 0.823771 -1.277875 -1.317226 6 6 0 0.976491 1.206332 -0.257018 7 1 0 1.300199 2.126438 0.197156 8 1 0 0.822282 1.277199 -1.317843 9 6 0 -0.976889 -1.206467 0.256421 10 6 0 -1.412231 -0.000195 -0.277890 11 1 0 -1.803330 0.000008 -1.280145 12 1 0 -1.300031 -2.126135 -0.199131 13 1 0 -0.823516 -1.278372 1.317242 14 6 0 -0.977224 1.205870 0.257026 15 1 0 -1.301079 2.125885 -0.197277 16 1 0 -0.823506 1.276898 1.317884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906265 4.0341177 2.4719111 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 231.7629649085 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619322215 A.U. after 10 cycles Convg = 0.3903D-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 -0.000066679 0.000065495 0.000001055 2 6 0.000056705 -0.000025052 0.000018002 3 1 -0.000022965 0.000005088 0.000005728 4 1 0.000007163 -0.000003675 -0.000023821 5 1 0.000034180 0.000000891 -0.000029968 6 6 -0.000029545 -0.000061283 0.000062319 7 1 0.000018487 0.000009357 -0.000061277 8 1 0.000024180 0.000011470 -0.000039105 9 6 0.000020970 0.000063330 -0.000028475 10 6 0.000041278 -0.000075263 0.000129711 11 1 0.000013795 -0.000001642 0.000000375 12 1 0.000011774 0.000017054 0.000027824 13 1 -0.000044945 -0.000010571 -0.000002014 14 6 -0.000011574 0.000017224 -0.000140110 15 1 -0.000000922 -0.000025667 0.000073233 16 1 -0.000051902 0.000013246 0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140110 RMS 0.000044044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044280 RMS 0.000009921 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02280 0.00145 0.00557 0.00663 0.00756 Eigenvalues --- 0.00801 0.00857 0.00939 0.01077 0.01190 Eigenvalues --- 0.01210 0.01225 0.01242 0.01268 0.01470 Eigenvalues --- 0.01506 0.01559 0.01855 0.01965 0.02205 Eigenvalues --- 0.03084 0.03395 0.03589 0.04493 0.05532 Eigenvalues --- 0.05994 0.06091 0.07121 0.18552 0.23513 Eigenvalues --- 0.23653 0.26523 0.26670 0.28234 0.28647 Eigenvalues --- 0.29105 0.31548 0.31835 0.31988 0.33813 Eigenvalues --- 0.39022 0.39074 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R15 R22 1 0.30964 -0.30651 0.20291 -0.19282 0.19061 R6 R23 R7 R26 R16 1 -0.18611 0.13911 -0.13313 0.12906 -0.12147 RFO step: Lambda0=2.022206520D-08 Lambda=-1.15070224D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097501 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00004 0.00000 -0.00014 -0.00013 2.62533 R2 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 R3 2.03012 -0.00001 0.00000 -0.00026 -0.00026 2.02987 R4 3.81811 0.00001 0.00000 -0.00043 -0.00043 3.81767 R5 5.05819 0.00000 0.00000 0.00021 0.00021 5.05840 R6 4.64301 0.00001 0.00000 0.00067 0.00067 4.64368 R7 4.52151 -0.00001 0.00000 -0.00213 -0.00213 4.51938 R8 2.03307 0.00000 0.00000 0.00002 0.00002 2.03309 R9 2.62550 -0.00003 0.00000 -0.00008 -0.00007 2.62543 R10 5.05878 -0.00001 0.00000 -0.00145 -0.00145 5.05733 R11 5.44028 0.00002 0.00000 0.00062 0.00062 5.44090 R12 5.24899 -0.00001 0.00000 -0.00417 -0.00417 5.24482 R13 5.05800 -0.00001 0.00000 0.00033 0.00033 5.05833 R14 5.24731 -0.00001 0.00000 0.00009 0.00009 5.24740 R15 4.64343 0.00001 0.00000 -0.00063 -0.00064 4.64280 R16 4.52109 -0.00001 0.00000 -0.00097 -0.00097 4.52011 R17 5.24799 -0.00001 0.00000 -0.00133 -0.00133 5.24666 R18 2.03324 0.00003 0.00000 0.00008 0.00008 2.03332 R19 2.03016 -0.00002 0.00000 -0.00033 -0.00033 2.02983 R20 5.05732 0.00001 0.00000 0.00225 0.00225 5.05956 R21 3.81764 0.00000 0.00000 -0.00007 -0.00008 3.81757 R22 4.64291 0.00001 0.00000 0.00096 0.00096 4.64387 R23 4.52166 -0.00002 0.00000 -0.00316 -0.00316 4.51849 R24 4.64338 0.00000 0.00000 -0.00055 -0.00055 4.64283 R25 5.24592 0.00000 0.00000 0.00372 0.00372 5.24963 R26 4.52096 -0.00002 0.00000 -0.00147 -0.00147 4.51949 R27 2.62536 -0.00003 0.00000 0.00016 0.00016 2.62552 R28 2.03331 -0.00001 0.00000 0.00004 0.00004 2.03335 R29 2.03006 0.00000 0.00000 -0.00010 -0.00010 2.02996 R30 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R31 2.62526 0.00003 0.00000 0.00044 0.00044 2.62570 R32 2.03328 0.00001 0.00000 0.00006 0.00006 2.03334 R33 2.03011 -0.00001 0.00000 -0.00018 -0.00018 2.02993 A1 2.07720 -0.00001 0.00000 -0.00034 -0.00034 2.07686 A2 2.07453 0.00002 0.00000 0.00064 0.00064 2.07517 A3 2.22248 0.00000 0.00000 -0.00060 -0.00060 2.22187 A4 1.98637 0.00000 0.00000 0.00024 0.00024 1.98662 A5 2.28773 -0.00001 0.00000 -0.00016 -0.00016 2.28757 A6 1.51986 0.00000 0.00000 -0.00023 -0.00023 1.51963 A7 1.49306 -0.00001 0.00000 -0.00014 -0.00014 1.49292 A8 1.43577 -0.00001 0.00000 0.00002 0.00002 1.43579 A9 2.14097 -0.00001 0.00000 0.00004 0.00004 2.14102 A10 0.85181 -0.00001 0.00000 -0.00025 -0.00025 0.85156 A11 0.85920 0.00000 0.00000 0.00034 0.00034 0.85954 A12 0.76071 0.00000 0.00000 0.00014 0.00014 0.76085 A13 2.06286 0.00001 0.00000 -0.00018 -0.00018 2.06268 A14 2.10285 -0.00001 0.00000 0.00056 0.00056 2.10340 A15 1.67947 0.00000 0.00000 -0.00009 -0.00009 1.67938 A16 1.86610 0.00000 0.00000 0.00079 0.00079 1.86688 A17 2.06292 0.00000 0.00000 -0.00016 -0.00016 2.06276 A18 1.90952 0.00001 0.00000 -0.00031 -0.00031 1.90921 A19 2.13735 0.00001 0.00000 0.00032 0.00032 2.13767 A20 1.51518 0.00000 0.00000 -0.00055 -0.00055 1.51463 A21 1.90908 0.00000 0.00000 0.00105 0.00105 1.91012 A22 1.51463 0.00000 0.00000 0.00105 0.00105 1.51568 A23 1.67914 -0.00001 0.00000 0.00067 0.00067 1.67981 A24 1.86612 0.00000 0.00000 0.00061 0.00061 1.86673 A25 0.93488 -0.00001 0.00000 0.00014 0.00014 0.93502 A26 1.03739 0.00000 0.00000 0.00059 0.00059 1.03798 A27 0.77028 0.00000 0.00000 0.00042 0.00042 0.77069 A28 0.77033 0.00001 0.00000 0.00024 0.00024 0.77057 A29 1.03741 0.00000 0.00000 0.00063 0.00063 1.03804 A30 0.95609 0.00001 0.00000 0.00107 0.00107 0.95716 A31 2.07747 -0.00001 0.00000 -0.00079 -0.00079 2.07669 A32 2.07429 0.00002 0.00000 0.00089 0.00089 2.07518 A33 2.22229 0.00001 0.00000 0.00003 0.00003 2.22231 A34 1.98624 0.00000 0.00000 0.00036 0.00036 1.98659 A35 2.28811 0.00000 0.00000 -0.00069 -0.00069 2.28743 A36 1.51935 0.00000 0.00000 0.00125 0.00125 1.52060 A37 1.49399 -0.00002 0.00000 -0.00199 -0.00199 1.49201 A38 1.43665 -0.00001 0.00000 -0.00202 -0.00202 1.43464 A39 2.14124 0.00000 0.00000 -0.00059 -0.00059 2.14065 A40 0.85198 0.00000 0.00000 -0.00059 -0.00059 0.85139 A41 0.85922 0.00001 0.00000 0.00029 0.00029 0.85951 A42 0.76064 0.00000 0.00000 0.00024 0.00024 0.76088 A43 0.85168 -0.00001 0.00000 0.00010 0.00010 0.85178 A44 0.85921 -0.00001 0.00000 0.00034 0.00034 0.85955 A45 2.28739 -0.00001 0.00000 0.00086 0.00086 2.28824 A46 0.76071 0.00000 0.00000 0.00016 0.00016 0.76087 A47 2.22214 0.00000 0.00000 0.00035 0.00035 2.22249 A48 1.51966 0.00001 0.00000 0.00039 0.00039 1.52005 A49 1.43608 -0.00002 0.00000 -0.00081 -0.00081 1.43527 A50 1.49276 0.00000 0.00000 0.00075 0.00075 1.49351 A51 2.14132 -0.00001 0.00000 -0.00089 -0.00089 2.14043 A52 2.07738 -0.00002 0.00000 -0.00083 -0.00083 2.07655 A53 2.07446 0.00003 0.00000 0.00074 0.00074 2.07520 A54 1.98641 0.00000 0.00000 0.00016 0.00016 1.98657 A55 0.93498 -0.00002 0.00000 -0.00013 -0.00012 0.93486 A56 1.03756 -0.00001 0.00000 0.00012 0.00012 1.03768 A57 1.90933 0.00001 0.00000 0.00064 0.00064 1.90997 A58 1.67944 -0.00002 0.00000 -0.00018 -0.00018 1.67926 A59 0.77039 -0.00001 0.00000 0.00012 0.00012 0.77051 A60 0.77049 -0.00001 0.00000 -0.00016 -0.00016 0.77032 A61 2.13713 0.00000 0.00000 0.00140 0.00140 2.13853 A62 1.03756 -0.00001 0.00000 0.00023 0.00023 1.03779 A63 0.95625 -0.00001 0.00000 0.00065 0.00065 0.95690 A64 1.51490 0.00001 0.00000 0.00065 0.00065 1.51555 A65 1.86649 -0.00002 0.00000 -0.00041 -0.00041 1.86608 A66 1.67976 -0.00002 0.00000 -0.00088 -0.00088 1.67888 A67 1.90885 0.00001 0.00000 0.00203 0.00203 1.91088 A68 1.86647 -0.00001 0.00000 -0.00023 -0.00023 1.86624 A69 1.51430 0.00001 0.00000 0.00232 0.00232 1.51662 A70 2.06276 0.00001 0.00000 0.00020 0.00020 2.06296 A71 2.10318 -0.00003 0.00000 -0.00031 -0.00031 2.10287 A72 2.06277 0.00001 0.00000 0.00025 0.00025 2.06302 A73 0.85184 0.00000 0.00000 -0.00021 -0.00020 0.85164 A74 0.85926 0.00000 0.00000 0.00022 0.00023 0.85949 A75 2.28776 0.00000 0.00000 0.00044 0.00044 2.28820 A76 0.76068 0.00000 0.00000 0.00021 0.00021 0.76090 A77 2.22193 0.00001 0.00000 0.00108 0.00108 2.22301 A78 1.51911 0.00001 0.00000 0.00198 0.00198 1.52110 A79 1.43707 -0.00002 0.00000 -0.00313 -0.00313 1.43394 A80 1.49368 -0.00001 0.00000 -0.00096 -0.00096 1.49272 A81 2.14177 -0.00001 0.00000 -0.00190 -0.00191 2.13987 A82 2.07773 -0.00002 0.00000 -0.00139 -0.00139 2.07634 A83 2.07423 0.00002 0.00000 0.00105 0.00105 2.07528 A84 1.98612 0.00000 0.00000 0.00040 0.00040 1.98652 D1 -0.31604 0.00001 0.00000 0.00054 0.00054 -0.31550 D2 -3.10266 0.00000 0.00000 -0.00008 -0.00008 -3.10274 D3 -2.33938 0.00001 0.00000 -0.00058 -0.00058 -2.33997 D4 -1.98348 0.00000 0.00000 -0.00109 -0.00109 -1.98457 D5 -2.87105 0.00000 0.00000 -0.00053 -0.00053 -2.87158 D6 0.62552 0.00000 0.00000 -0.00116 -0.00116 0.62436 D7 1.38879 0.00000 0.00000 -0.00166 -0.00166 1.38713 D8 1.74470 0.00000 0.00000 -0.00216 -0.00216 1.74253 D9 1.61221 0.00001 0.00000 -0.00069 -0.00069 1.61152 D10 -1.17441 0.00000 0.00000 -0.00132 -0.00132 -1.17573 D11 -0.41114 0.00000 0.00000 -0.00182 -0.00182 -0.41295 D12 -0.05523 0.00000 0.00000 -0.00232 -0.00232 -0.05755 D13 2.55014 0.00000 0.00000 -0.00053 -0.00053 2.54961 D14 3.00925 0.00000 0.00000 -0.00101 -0.00101 3.00823 D15 -1.98417 0.00000 0.00000 0.00156 0.00156 -1.98261 D16 2.15521 -0.00001 0.00000 0.00114 0.00114 2.15635 D17 3.09981 0.00000 0.00000 -0.00161 -0.00161 3.09820 D18 -2.72427 0.00000 0.00000 -0.00209 -0.00209 -2.72636 D19 -1.43450 0.00000 0.00000 0.00048 0.00048 -1.43402 D20 2.70488 -0.00001 0.00000 0.00005 0.00005 2.70494 D21 2.07157 0.00000 0.00000 -0.00176 -0.00175 2.06981 D22 2.53067 0.00000 0.00000 -0.00224 -0.00224 2.52844 D23 -2.46274 0.00000 0.00000 0.00033 0.00033 -2.46241 D24 1.67664 -0.00001 0.00000 -0.00009 -0.00009 1.67655 D25 3.10357 0.00000 0.00000 -0.00153 -0.00153 3.10204 D26 -0.62485 0.00000 0.00000 -0.00057 -0.00057 -0.62541 D27 1.17600 0.00000 0.00000 -0.00268 -0.00268 1.17332 D28 0.31696 -0.00001 0.00000 -0.00215 -0.00215 0.31481 D29 2.87173 0.00000 0.00000 -0.00119 -0.00119 2.87054 D30 -1.61060 0.00000 0.00000 -0.00330 -0.00330 -1.61391 D31 2.34064 -0.00001 0.00000 -0.00216 -0.00216 2.33849 D32 -1.38778 0.00000 0.00000 -0.00119 -0.00119 -1.38897 D33 0.41308 0.00000 0.00000 -0.00330 -0.00330 0.40977 D34 1.98509 0.00000 0.00000 -0.00253 -0.00253 1.98256 D35 -1.74333 0.00000 0.00000 -0.00156 -0.00156 -1.74489 D36 0.05752 0.00000 0.00000 -0.00367 -0.00367 0.05385 D37 -1.43448 0.00000 0.00000 0.00024 0.00024 -1.43424 D38 -2.46277 0.00000 0.00000 0.00024 0.00024 -2.46253 D39 -1.98412 -0.00001 0.00000 0.00126 0.00126 -1.98286 D40 2.70481 0.00000 0.00000 0.00021 0.00021 2.70502 D41 1.67652 0.00000 0.00000 0.00020 0.00020 1.67672 D42 2.15517 -0.00001 0.00000 0.00122 0.00122 2.15639 D43 3.09969 0.00001 0.00000 -0.00133 -0.00132 3.09837 D44 2.07140 0.00001 0.00000 -0.00133 -0.00133 2.07007 D45 2.55006 0.00000 0.00000 -0.00031 -0.00031 2.54974 D46 -2.72445 0.00001 0.00000 -0.00164 -0.00164 -2.72609 D47 2.53045 0.00000 0.00000 -0.00165 -0.00165 2.52880 D48 3.00910 0.00000 0.00000 -0.00063 -0.00063 3.00847 D49 -2.41986 0.00000 0.00000 0.00063 0.00063 -2.41923 D50 2.41994 0.00000 0.00000 -0.00051 -0.00051 2.41943 D51 3.14097 0.00000 0.00000 0.00191 0.00191 -3.14031 D52 -1.69753 0.00000 0.00000 -0.00063 -0.00063 -1.69815 D53 -3.14091 -0.00001 0.00000 -0.00177 -0.00177 3.14050 D54 -2.41989 0.00000 0.00000 0.00065 0.00065 -2.41923 D55 -3.14089 0.00000 0.00000 -0.00186 -0.00186 3.14044 D56 1.69891 -0.00001 0.00000 -0.00300 -0.00300 1.69591 D57 2.41993 0.00000 0.00000 -0.00058 -0.00058 2.41936 D58 0.90283 0.00001 0.00000 -0.00031 -0.00031 0.90252 D59 -2.70419 -0.00001 0.00000 -0.00151 -0.00151 -2.70570 D60 -1.67604 0.00000 0.00000 -0.00122 -0.00122 -1.67726 D61 -2.15704 0.00002 0.00000 0.00318 0.00318 -2.15387 D62 1.43516 -0.00001 0.00000 -0.00164 -0.00164 1.43352 D63 2.46331 0.00000 0.00000 -0.00135 -0.00135 2.46196 D64 1.98231 0.00002 0.00000 0.00305 0.00305 1.98536 D65 -3.09815 -0.00001 0.00000 -0.00272 -0.00272 -3.10087 D66 -2.07000 0.00000 0.00000 -0.00243 -0.00244 -2.07243 D67 -2.55100 0.00002 0.00000 0.00197 0.00197 -2.54904 D68 2.72616 -0.00001 0.00000 -0.00276 -0.00276 2.72340 D69 -2.52888 0.00000 0.00000 -0.00247 -0.00247 -2.53135 D70 -3.00988 0.00002 0.00000 0.00193 0.00193 -3.00795 D71 2.02905 0.00000 0.00000 0.00110 0.00110 2.03015 D72 -2.55097 0.00001 0.00000 0.00209 0.00209 -2.54888 D73 -3.00990 0.00001 0.00000 0.00219 0.00219 -3.00770 D74 -2.15699 0.00002 0.00000 0.00321 0.00321 -2.15379 D75 1.98241 0.00001 0.00000 0.00270 0.00270 1.98510 D76 -3.09823 0.00000 0.00000 -0.00244 -0.00244 -3.10067 D77 2.72603 0.00000 0.00000 -0.00234 -0.00234 2.72369 D78 -2.70425 0.00001 0.00000 -0.00133 -0.00133 -2.70558 D79 1.43515 0.00000 0.00000 -0.00184 -0.00184 1.43331 D80 -2.07019 0.00000 0.00000 -0.00196 -0.00196 -2.07215 D81 -2.52912 0.00000 0.00000 -0.00186 -0.00186 -2.53097 D82 -1.67621 0.00001 0.00000 -0.00084 -0.00084 -1.67706 D83 2.46319 0.00000 0.00000 -0.00136 -0.00136 2.46183 D84 2.03053 0.00000 0.00000 -0.00266 -0.00266 2.02786 D85 0.90184 0.00000 0.00000 0.00214 0.00214 0.90397 D86 -0.41112 0.00000 0.00000 -0.00181 -0.00181 -0.41292 D87 -0.05511 -0.00001 0.00000 -0.00257 -0.00257 -0.05768 D88 1.61211 0.00000 0.00000 0.00012 0.00012 1.61223 D89 -1.17472 0.00000 0.00000 -0.00037 -0.00037 -1.17509 D90 -2.33894 0.00000 0.00000 -0.00187 -0.00187 -2.34081 D91 -1.98293 -0.00001 0.00000 -0.00264 -0.00264 -1.98557 D92 -0.31572 0.00000 0.00000 0.00006 0.00006 -0.31566 D93 -3.10254 0.00001 0.00000 -0.00043 -0.00043 -3.10298 D94 1.38895 0.00000 0.00000 -0.00206 -0.00206 1.38689 D95 1.74496 -0.00001 0.00000 -0.00283 -0.00283 1.74213 D96 -2.87101 0.00000 0.00000 -0.00013 -0.00013 -2.87114 D97 0.62535 0.00000 0.00000 -0.00062 -0.00062 0.62473 D98 0.41304 0.00000 0.00000 -0.00330 -0.00330 0.40974 D99 2.34020 -0.00001 0.00000 -0.00073 -0.00073 2.33947 D100 -1.38811 0.00000 0.00000 -0.00049 -0.00049 -1.38860 D101 0.05739 0.00001 0.00000 -0.00343 -0.00343 0.05396 D102 1.98456 0.00000 0.00000 -0.00086 -0.00086 1.98370 D103 -1.74375 0.00001 0.00000 -0.00062 -0.00062 -1.74437 D104 1.17627 0.00000 0.00000 -0.00357 -0.00357 1.17270 D105 3.10344 -0.00001 0.00000 -0.00101 -0.00101 3.10243 D106 -0.62487 0.00000 0.00000 -0.00076 -0.00076 -0.62563 D107 -1.61055 0.00000 0.00000 -0.00405 -0.00405 -1.61460 D108 0.31662 0.00000 0.00000 -0.00149 -0.00149 0.31513 D109 2.87149 0.00000 0.00000 -0.00124 -0.00124 2.87025 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006258 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-5.652988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112139 -0.486369 -2.426400 2 6 0 -0.380787 0.722886 -3.055355 3 1 0 -0.456853 0.731586 -4.128492 4 1 0 -0.276776 -1.402720 -2.965814 5 1 0 -0.279007 -0.569605 -1.368552 6 6 0 -0.136137 1.925971 -2.405022 7 1 0 -0.318501 2.848158 -2.928531 8 1 0 -0.305375 1.987420 -1.346079 9 6 0 1.905985 -0.467029 -2.336364 10 6 0 2.151185 0.735272 -1.684681 11 1 0 2.228187 0.725417 -0.611638 12 1 0 2.089591 -1.389826 -1.814332 13 1 0 2.073806 -0.526999 -3.395685 14 6 0 1.881826 1.945136 -2.312600 15 1 0 2.046620 2.860799 -1.772066 16 1 0 2.048971 2.029678 -3.370337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389263 0.000000 3 H 2.121169 1.075865 0.000000 4 H 1.075997 2.130031 2.437110 0.000000 5 H 1.074159 2.127486 3.056468 1.801480 0.000000 6 C 2.412554 1.389317 2.121265 3.378528 2.706027 7 H 3.378430 2.129964 2.436991 4.251246 3.757153 8 H 2.706301 2.127524 3.056450 3.757313 2.557259 9 C 2.020225 2.676223 3.198657 2.456862 2.391940 10 C 2.676788 2.879198 3.574085 3.479555 2.776414 11 H 3.199831 3.574703 4.424674 4.043013 2.921647 12 H 2.457331 3.479432 4.042289 2.631685 2.545925 13 H 2.391552 2.775439 2.919808 2.544978 3.105932 14 C 3.146596 2.676751 3.199936 4.036631 3.447368 15 H 4.036327 3.479915 4.043967 5.000080 4.164017 16 H 3.448465 2.776804 2.922156 4.165824 4.022798 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074141 1.801443 0.000000 9 C 3.146653 4.036021 3.448927 0.000000 10 C 2.677405 3.480057 2.777987 1.389368 0.000000 11 H 3.201185 4.044705 2.924208 2.121420 1.075848 12 H 4.036990 5.000085 4.166642 1.076003 2.129940 13 H 3.447075 4.163299 4.022896 1.074207 2.127640 14 C 2.020169 2.456880 2.391610 2.412403 1.389462 15 H 2.457430 2.632749 2.544826 3.378262 2.129891 16 H 2.391084 2.543625 3.105214 2.706121 2.127762 11 12 13 14 15 11 H 0.000000 12 H 2.437198 0.000000 13 H 3.056681 1.801498 0.000000 14 C 2.121544 3.378373 2.705805 0.000000 15 H 2.437092 4.251052 3.756868 1.075999 0.000000 16 H 3.056736 3.757101 2.556923 1.074195 1.801455 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 0.976471 -1.206484 -0.257472 2 6 0 1.412418 -0.000689 0.277375 3 1 0 1.804449 -0.001398 1.279271 4 1 0 1.300097 -2.126258 0.197557 5 1 0 0.821383 -1.278100 -1.317960 6 6 0 0.977550 1.206070 -0.256314 7 1 0 1.301578 2.124987 0.200135 8 1 0 0.823472 1.279158 -1.316831 9 6 0 -0.977036 -1.205795 0.257424 10 6 0 -1.412826 0.000187 -0.277400 11 1 0 -1.805715 -0.000267 -1.278942 12 1 0 -1.301805 -2.125346 -0.197254 13 1 0 -0.821502 -1.277395 1.317897 14 6 0 -0.976512 1.206608 0.256253 15 1 0 -1.300617 2.125705 -0.199806 16 1 0 -0.821730 1.279529 1.316734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904851 4.0339527 2.4715689 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 231.7582251038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619321992 A.U. after 9 cycles Convg = 0.7667D-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 0.000027647 0.000009587 -0.000071166 2 6 -0.000033671 0.000008914 0.000059583 3 1 0.000001955 0.000002767 0.000010237 4 1 -0.000003965 -0.000008399 0.000017439 5 1 -0.000050128 0.000016216 0.000042716 6 6 0.000056429 -0.000027722 -0.000038240 7 1 -0.000011348 0.000021109 0.000023647 8 1 -0.000055476 -0.000026749 0.000059832 9 6 0.000059506 0.000020818 0.000139033 10 6 -0.000098508 0.000042863 -0.000277160 11 1 -0.000011206 0.000004759 -0.000014996 12 1 -0.000031023 -0.000031660 -0.000031903 13 1 0.000060384 0.000028269 0.000002658 14 6 0.000042690 -0.000059521 0.000125760 15 1 -0.000032598 0.000042196 -0.000038522 16 1 0.000079314 -0.000043447 -0.000008917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277160 RMS 0.000061737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060668 RMS 0.000012777 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02276 0.00052 0.00592 0.00703 0.00763 Eigenvalues --- 0.00804 0.00858 0.00939 0.01075 0.01189 Eigenvalues --- 0.01210 0.01232 0.01258 0.01293 0.01469 Eigenvalues --- 0.01504 0.01562 0.01853 0.01964 0.02252 Eigenvalues --- 0.03081 0.03395 0.03596 0.04487 0.05533 Eigenvalues --- 0.06006 0.06093 0.07220 0.18551 0.23513 Eigenvalues --- 0.23665 0.26525 0.26670 0.28233 0.28647 Eigenvalues --- 0.29101 0.31549 0.31838 0.31987 0.33814 Eigenvalues --- 0.39024 0.39074 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R22 1 -0.30847 0.30772 0.20107 -0.19438 0.18857 R6 R23 R7 R26 R16 1 -0.18768 0.13916 -0.13349 0.13005 -0.12076 RFO step: Lambda0=6.060069894D-10 Lambda=-9.89990738D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038458 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62533 0.00000 0.00000 -0.00002 -0.00002 2.62531 R2 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R3 2.02987 0.00001 0.00000 0.00020 0.00020 2.03006 R4 3.81767 0.00001 0.00000 0.00028 0.00028 3.81796 R5 5.05840 -0.00002 0.00000 -0.00054 -0.00054 5.05785 R6 4.64368 0.00000 0.00000 -0.00062 -0.00062 4.64307 R7 4.51938 0.00002 0.00000 0.00146 0.00146 4.52084 R8 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R9 2.62543 0.00000 0.00000 -0.00009 -0.00009 2.62533 R10 5.05733 0.00000 0.00000 0.00066 0.00066 5.05799 R11 5.44090 -0.00004 0.00000 -0.00057 -0.00057 5.44033 R12 5.24482 0.00000 0.00000 0.00196 0.00196 5.24678 R13 5.05833 0.00000 0.00000 0.00027 0.00027 5.05860 R14 5.24740 0.00000 0.00000 0.00121 0.00121 5.24861 R15 4.64280 0.00001 0.00000 0.00025 0.00025 4.64305 R16 4.52011 0.00002 0.00000 0.00098 0.00098 4.52109 R17 5.24666 0.00000 0.00000 0.00026 0.00026 5.24692 R18 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R19 2.02983 0.00002 0.00000 0.00022 0.00022 2.03006 R20 5.05956 -0.00004 0.00000 -0.00108 -0.00108 5.05848 R21 3.81757 0.00001 0.00000 0.00041 0.00041 3.81797 R22 4.64387 0.00000 0.00000 -0.00087 -0.00087 4.64300 R23 4.51849 0.00002 0.00000 0.00225 0.00225 4.52074 R24 4.64283 0.00001 0.00000 0.00020 0.00020 4.64303 R25 5.24963 -0.00001 0.00000 -0.00091 -0.00091 5.24872 R26 4.51949 0.00003 0.00000 0.00144 0.00144 4.52093 R27 2.62552 -0.00004 0.00000 -0.00026 -0.00026 2.62527 R28 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R29 2.02996 -0.00001 0.00000 0.00007 0.00007 2.03003 R30 2.03306 -0.00002 0.00000 0.00001 0.00001 2.03306 R31 2.62570 -0.00006 0.00000 -0.00042 -0.00042 2.62528 R32 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R33 2.02993 0.00000 0.00000 0.00010 0.00010 2.03003 A1 2.07686 0.00001 0.00000 0.00026 0.00026 2.07712 A2 2.07517 -0.00002 0.00000 -0.00052 -0.00052 2.07465 A3 2.22187 0.00000 0.00000 0.00032 0.00032 2.22220 A4 1.98662 0.00000 0.00000 -0.00007 -0.00007 1.98655 A5 2.28757 0.00000 0.00000 0.00004 0.00004 2.28761 A6 1.51963 0.00000 0.00000 -0.00015 -0.00015 1.51948 A7 1.49292 0.00001 0.00000 0.00020 0.00020 1.49312 A8 1.43579 0.00001 0.00000 0.00038 0.00038 1.43617 A9 2.14102 0.00000 0.00000 0.00021 0.00021 2.14122 A10 0.85156 0.00000 0.00000 0.00022 0.00022 0.85178 A11 0.85954 -0.00002 0.00000 -0.00022 -0.00022 0.85932 A12 0.76085 0.00000 0.00000 -0.00006 -0.00006 0.76079 A13 2.06268 0.00000 0.00000 0.00009 0.00009 2.06277 A14 2.10340 0.00001 0.00000 -0.00024 -0.00024 2.10316 A15 1.67938 0.00000 0.00000 -0.00006 -0.00006 1.67932 A16 1.86688 -0.00001 0.00000 -0.00047 -0.00047 1.86641 A17 2.06276 0.00000 0.00000 0.00006 0.00006 2.06282 A18 1.90921 0.00000 0.00000 0.00008 0.00008 1.90928 A19 2.13767 -0.00001 0.00000 -0.00011 -0.00011 2.13756 A20 1.51463 0.00000 0.00000 0.00019 0.00019 1.51482 A21 1.91012 0.00000 0.00000 -0.00032 -0.00032 1.90980 A22 1.51568 0.00000 0.00000 -0.00025 -0.00025 1.51543 A23 1.67981 0.00000 0.00000 -0.00024 -0.00024 1.67957 A24 1.86673 -0.00001 0.00000 -0.00035 -0.00035 1.86638 A25 0.93502 -0.00001 0.00000 -0.00010 -0.00010 0.93492 A26 1.03798 -0.00002 0.00000 -0.00039 -0.00039 1.03758 A27 0.77069 -0.00001 0.00000 -0.00024 -0.00024 0.77045 A28 0.77057 -0.00002 0.00000 -0.00024 -0.00024 0.77033 A29 1.03804 -0.00001 0.00000 -0.00038 -0.00038 1.03766 A30 0.95716 -0.00002 0.00000 -0.00065 -0.00065 0.95652 A31 2.07669 0.00001 0.00000 0.00031 0.00031 2.07700 A32 2.07518 -0.00002 0.00000 -0.00051 -0.00051 2.07467 A33 2.22231 0.00000 0.00000 0.00016 0.00016 2.22248 A34 1.98659 0.00000 0.00000 -0.00005 -0.00005 1.98654 A35 2.28743 -0.00001 0.00000 0.00002 0.00002 2.28744 A36 1.52060 -0.00001 0.00000 -0.00064 -0.00064 1.51996 A37 1.49201 0.00002 0.00000 0.00056 0.00056 1.49256 A38 1.43464 0.00001 0.00000 0.00091 0.00091 1.43555 A39 2.14065 0.00001 0.00000 0.00038 0.00038 2.14103 A40 0.85139 0.00000 0.00000 0.00030 0.00030 0.85169 A41 0.85951 -0.00002 0.00000 -0.00026 -0.00026 0.85925 A42 0.76088 0.00000 0.00000 -0.00009 -0.00009 0.76080 A43 0.85178 0.00000 0.00000 -0.00003 -0.00003 0.85175 A44 0.85955 0.00000 0.00000 -0.00026 -0.00026 0.85929 A45 2.28824 -0.00001 0.00000 -0.00063 -0.00063 2.28761 A46 0.76087 0.00000 0.00000 -0.00008 -0.00008 0.76079 A47 2.22249 -0.00001 0.00000 -0.00035 -0.00035 2.22215 A48 1.52005 -0.00001 0.00000 -0.00056 -0.00056 1.51949 A49 1.43527 0.00002 0.00000 0.00075 0.00075 1.43602 A50 1.49351 0.00000 0.00000 -0.00034 -0.00034 1.49317 A51 2.14043 0.00001 0.00000 0.00062 0.00062 2.14105 A52 2.07655 0.00003 0.00000 0.00065 0.00065 2.07720 A53 2.07520 -0.00003 0.00000 -0.00052 -0.00052 2.07468 A54 1.98657 0.00000 0.00000 -0.00004 -0.00004 1.98653 A55 0.93486 0.00001 0.00000 0.00007 0.00007 0.93493 A56 1.03768 0.00000 0.00000 -0.00012 -0.00012 1.03756 A57 1.90997 -0.00001 0.00000 -0.00063 -0.00063 1.90934 A58 1.67926 0.00002 0.00000 0.00036 0.00036 1.67963 A59 0.77051 0.00000 0.00000 -0.00006 -0.00006 0.77045 A60 0.77032 0.00000 0.00000 0.00001 0.00001 0.77033 A61 2.13853 -0.00001 0.00000 -0.00088 -0.00088 2.13765 A62 1.03779 0.00000 0.00000 -0.00016 -0.00016 1.03763 A63 0.95690 -0.00001 0.00000 -0.00044 -0.00044 0.95645 A64 1.51555 -0.00001 0.00000 -0.00067 -0.00067 1.51488 A65 1.86608 0.00001 0.00000 0.00031 0.00031 1.86638 A66 1.67888 0.00002 0.00000 0.00050 0.00050 1.67938 A67 1.91088 -0.00001 0.00000 -0.00101 -0.00101 1.90986 A68 1.86624 0.00001 0.00000 0.00020 0.00020 1.86644 A69 1.51662 -0.00002 0.00000 -0.00112 -0.00112 1.51550 A70 2.06296 -0.00002 0.00000 -0.00023 -0.00023 2.06273 A71 2.10287 0.00003 0.00000 0.00042 0.00042 2.10329 A72 2.06302 -0.00002 0.00000 -0.00024 -0.00023 2.06279 A73 0.85164 0.00000 0.00000 0.00002 0.00002 0.85166 A74 0.85949 0.00000 0.00000 -0.00025 -0.00025 0.85924 A75 2.28820 -0.00001 0.00000 -0.00077 -0.00077 2.28743 A76 0.76090 0.00000 0.00000 -0.00010 -0.00010 0.76080 A77 2.22301 0.00000 0.00000 -0.00058 -0.00058 2.22243 A78 1.52110 -0.00002 0.00000 -0.00114 -0.00114 1.51995 A79 1.43394 0.00002 0.00000 0.00149 0.00149 1.43543 A80 1.49272 0.00000 0.00000 -0.00013 -0.00013 1.49259 A81 2.13987 0.00002 0.00000 0.00104 0.00104 2.14091 A82 2.07634 0.00003 0.00000 0.00078 0.00078 2.07712 A83 2.07528 -0.00003 0.00000 -0.00062 -0.00062 2.07466 A84 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 -0.31550 0.00000 0.00000 -0.00028 -0.00028 -0.31578 D2 -3.10274 0.00000 0.00000 -0.00003 -0.00003 -3.10277 D3 -2.33997 0.00000 0.00000 0.00011 0.00011 -2.33985 D4 -1.98457 0.00001 0.00000 0.00025 0.00025 -1.98431 D5 -2.87158 0.00000 0.00000 0.00036 0.00036 -2.87123 D6 0.62436 0.00001 0.00000 0.00061 0.00061 0.62497 D7 1.38713 0.00001 0.00000 0.00075 0.00075 1.38788 D8 1.74253 0.00001 0.00000 0.00089 0.00089 1.74342 D9 1.61152 0.00000 0.00000 0.00004 0.00004 1.61155 D10 -1.17573 0.00001 0.00000 0.00029 0.00029 -1.17544 D11 -0.41295 0.00001 0.00000 0.00043 0.00043 -0.41253 D12 -0.05755 0.00001 0.00000 0.00057 0.00057 -0.05699 D13 2.54961 0.00001 0.00000 0.00041 0.00041 2.55002 D14 3.00823 0.00002 0.00000 0.00063 0.00063 3.00886 D15 -1.98261 0.00000 0.00000 -0.00042 -0.00042 -1.98303 D16 2.15635 0.00001 0.00000 -0.00011 -0.00011 2.15624 D17 3.09820 0.00001 0.00000 0.00048 0.00048 3.09868 D18 -2.72636 0.00002 0.00000 0.00070 0.00070 -2.72567 D19 -1.43402 0.00000 0.00000 -0.00035 -0.00035 -1.43438 D20 2.70494 0.00001 0.00000 -0.00004 -0.00004 2.70489 D21 2.06981 0.00001 0.00000 0.00056 0.00056 2.07037 D22 2.52844 0.00001 0.00000 0.00078 0.00078 2.52921 D23 -2.46241 0.00000 0.00000 -0.00027 -0.00027 -2.46268 D24 1.67655 0.00001 0.00000 0.00004 0.00004 1.67659 D25 3.10204 0.00000 0.00000 0.00024 0.00024 3.10228 D26 -0.62541 -0.00001 0.00000 -0.00024 -0.00024 -0.62565 D27 1.17332 0.00000 0.00000 0.00075 0.00075 1.17408 D28 0.31481 0.00000 0.00000 0.00048 0.00048 0.31529 D29 2.87054 0.00000 0.00000 0.00001 0.00001 2.87055 D30 -1.61391 0.00000 0.00000 0.00100 0.00100 -1.61291 D31 2.33849 0.00000 0.00000 0.00044 0.00044 2.33893 D32 -1.38897 -0.00001 0.00000 -0.00003 -0.00003 -1.38900 D33 0.40977 0.00000 0.00000 0.00096 0.00096 0.41073 D34 1.98256 0.00000 0.00000 0.00053 0.00053 1.98310 D35 -1.74489 -0.00001 0.00000 0.00006 0.00006 -1.74483 D36 0.05385 0.00000 0.00000 0.00105 0.00105 0.05490 D37 -1.43424 0.00000 0.00000 -0.00020 -0.00020 -1.43444 D38 -2.46253 0.00000 0.00000 -0.00023 -0.00023 -2.46276 D39 -1.98286 0.00001 0.00000 -0.00017 -0.00017 -1.98304 D40 2.70502 0.00000 0.00000 -0.00018 -0.00018 2.70484 D41 1.67672 0.00000 0.00000 -0.00021 -0.00021 1.67651 D42 2.15639 0.00002 0.00000 -0.00015 -0.00015 2.15624 D43 3.09837 0.00000 0.00000 0.00028 0.00028 3.09865 D44 2.07007 0.00000 0.00000 0.00026 0.00026 2.07033 D45 2.54974 0.00002 0.00000 0.00031 0.00031 2.55005 D46 -2.72609 0.00000 0.00000 0.00038 0.00038 -2.72570 D47 2.52880 0.00000 0.00000 0.00036 0.00036 2.52916 D48 3.00847 0.00002 0.00000 0.00041 0.00041 3.00888 D49 -2.41923 -0.00001 0.00000 -0.00040 -0.00040 -2.41963 D50 2.41943 0.00001 0.00000 0.00031 0.00031 2.41974 D51 -3.14031 0.00000 0.00000 -0.00055 -0.00055 -3.14086 D52 -1.69815 -0.00001 0.00000 -0.00017 -0.00017 -1.69832 D53 3.14050 0.00001 0.00000 0.00054 0.00054 3.14104 D54 -2.41923 -0.00001 0.00000 -0.00032 -0.00032 -2.41956 D55 3.14044 0.00000 0.00000 0.00049 0.00049 3.14093 D56 1.69591 0.00002 0.00000 0.00120 0.00120 1.69711 D57 2.41936 0.00001 0.00000 0.00034 0.00034 2.41969 D58 0.90252 -0.00001 0.00000 -0.00020 -0.00020 0.90231 D59 -2.70570 0.00000 0.00000 0.00044 0.00044 -2.70526 D60 -1.67726 0.00000 0.00000 0.00041 0.00041 -1.67685 D61 -2.15387 -0.00002 0.00000 -0.00095 -0.00095 -2.15482 D62 1.43352 0.00000 0.00000 0.00048 0.00048 1.43400 D63 2.46196 0.00000 0.00000 0.00046 0.00046 2.46241 D64 1.98536 -0.00002 0.00000 -0.00091 -0.00091 1.98445 D65 -3.10087 0.00000 0.00000 0.00078 0.00078 -3.10010 D66 -2.07243 0.00000 0.00000 0.00075 0.00075 -2.07168 D67 -2.54904 -0.00002 0.00000 -0.00061 -0.00061 -2.54965 D68 2.72340 0.00000 0.00000 0.00075 0.00075 2.72415 D69 -2.53135 0.00000 0.00000 0.00073 0.00073 -2.53062 D70 -3.00795 -0.00002 0.00000 -0.00064 -0.00063 -3.00858 D71 2.03015 0.00000 0.00000 -0.00024 -0.00024 2.02991 D72 -2.54888 -0.00001 0.00000 -0.00069 -0.00069 -2.54957 D73 -3.00770 -0.00001 0.00000 -0.00082 -0.00082 -3.00852 D74 -2.15379 -0.00002 0.00000 -0.00098 -0.00098 -2.15476 D75 1.98510 -0.00001 0.00000 -0.00061 -0.00061 1.98450 D76 -3.10067 -0.00001 0.00000 0.00057 0.00057 -3.10010 D77 2.72369 -0.00001 0.00000 0.00044 0.00044 2.72413 D78 -2.70558 -0.00002 0.00000 0.00028 0.00028 -2.70530 D79 1.43331 -0.00001 0.00000 0.00065 0.00065 1.43396 D80 -2.07215 0.00000 0.00000 0.00044 0.00044 -2.07171 D81 -2.53097 0.00000 0.00000 0.00030 0.00030 -2.53067 D82 -1.67706 -0.00001 0.00000 0.00014 0.00014 -1.67691 D83 2.46183 0.00000 0.00000 0.00052 0.00052 2.46235 D84 2.02786 0.00001 0.00000 0.00094 0.00094 2.02881 D85 0.90397 0.00000 0.00000 -0.00068 -0.00068 0.90329 D86 -0.41292 0.00002 0.00000 0.00049 0.00049 -0.41244 D87 -0.05768 0.00003 0.00000 0.00081 0.00081 -0.05687 D88 1.61223 0.00001 0.00000 -0.00049 -0.00049 1.61174 D89 -1.17509 0.00001 0.00000 -0.00030 -0.00030 -1.17538 D90 -2.34081 0.00001 0.00000 0.00099 0.00099 -2.33982 D91 -1.98557 0.00002 0.00000 0.00131 0.00132 -1.98426 D92 -0.31566 0.00000 0.00000 0.00001 0.00001 -0.31565 D93 -3.10298 0.00000 0.00000 0.00020 0.00020 -3.10277 D94 1.38689 0.00001 0.00000 0.00085 0.00085 1.38774 D95 1.74213 0.00002 0.00000 0.00117 0.00117 1.74331 D96 -2.87114 0.00000 0.00000 -0.00013 -0.00013 -2.87127 D97 0.62473 0.00000 0.00000 0.00006 0.00006 0.62479 D98 0.40974 -0.00001 0.00000 0.00089 0.00089 0.41063 D99 2.33947 -0.00001 0.00000 -0.00057 -0.00057 2.33890 D100 -1.38860 -0.00001 0.00000 -0.00030 -0.00030 -1.38889 D101 0.05396 -0.00002 0.00000 0.00079 0.00079 0.05476 D102 1.98370 -0.00002 0.00000 -0.00067 -0.00067 1.98303 D103 -1.74437 -0.00002 0.00000 -0.00039 -0.00039 -1.74476 D104 1.17270 0.00000 0.00000 0.00131 0.00131 1.17401 D105 3.10243 0.00000 0.00000 -0.00015 -0.00015 3.10228 D106 -0.62563 0.00000 0.00000 0.00012 0.00012 -0.62551 D107 -1.61460 -0.00001 0.00000 0.00150 0.00150 -1.61311 D108 0.31513 0.00000 0.00000 0.00004 0.00004 0.31516 D109 2.87025 -0.00001 0.00000 0.00031 0.00031 2.87056 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.946867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112050 -0.486300 -2.426520 2 6 0 -0.380889 0.723000 -3.055282 3 1 0 -0.456947 0.731959 -4.128403 4 1 0 -0.276675 -1.402746 -2.965776 5 1 0 -0.279433 -0.569307 -1.368630 6 6 0 -0.136082 1.925816 -2.404616 7 1 0 -0.318633 2.848371 -2.927435 8 1 0 -0.305497 1.986458 -1.345533 9 6 0 1.906217 -0.467044 -2.336274 10 6 0 2.150961 0.735421 -1.685012 11 1 0 2.227128 0.725801 -0.611903 12 1 0 2.089178 -1.389964 -1.814259 13 1 0 2.074873 -0.526923 -3.395507 14 6 0 1.882132 1.945104 -2.313015 15 1 0 2.046321 2.861191 -1.773037 16 1 0 2.049995 2.028938 -3.370746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 H 2.121206 1.075850 0.000000 4 H 1.075998 2.130180 2.437450 0.000000 5 H 1.074262 2.127239 3.056330 1.801528 0.000000 6 C 2.412335 1.389267 2.121248 3.378460 2.705450 7 H 3.378406 2.130123 2.437346 4.251497 3.756586 8 H 2.705639 2.127263 3.056316 3.756689 2.556002 9 C 2.020376 2.676571 3.199044 2.456996 2.392459 10 C 2.676500 2.878899 3.573704 3.479300 2.776549 11 H 3.199028 3.573774 4.423807 4.042333 2.921094 12 H 2.457006 3.479366 4.042348 2.631238 2.546052 13 H 2.392325 2.776478 2.920965 2.545881 3.106893 14 C 3.146644 2.676894 3.199789 4.036662 3.447679 15 H 4.036248 3.479563 4.043232 5.000009 4.164252 16 H 3.448539 2.777443 2.922492 4.165795 4.023131 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074260 1.801522 0.000000 9 C 3.146655 4.036262 3.448611 0.000000 10 C 2.676833 3.479521 2.777503 1.389231 0.000000 11 H 3.199784 4.043253 2.922612 2.121160 1.075851 12 H 4.036670 5.000020 4.165861 1.075991 2.130207 13 H 3.447625 4.164202 4.023138 1.074246 2.127227 14 C 2.020384 2.456984 2.392374 2.412380 1.389241 15 H 2.456969 2.631692 2.545381 3.378463 2.130164 16 H 2.392274 2.545269 3.106708 2.705685 2.127224 11 12 13 14 15 11 H 0.000000 12 H 2.437447 0.000000 13 H 3.056296 1.801497 0.000000 14 C 2.121203 3.378506 2.705524 0.000000 15 H 2.437379 4.251571 3.756666 1.075987 0.000000 16 H 3.056266 3.756738 2.556103 1.074245 1.801480 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 0.976861 -1.206161 -0.257067 2 6 0 1.412433 -0.000200 0.277684 3 1 0 1.804130 -0.000549 1.279695 4 1 0 1.300536 -2.125943 0.197912 5 1 0 0.822609 -1.277581 -1.317795 6 6 0 0.977157 1.206174 -0.256413 7 1 0 1.300758 2.125553 0.199435 8 1 0 0.823529 1.278421 -1.317173 9 6 0 -0.977009 -1.206094 0.257047 10 6 0 -1.412399 -0.000064 -0.277642 11 1 0 -1.804193 -0.000378 -1.279616 12 1 0 -1.300759 -2.125849 -0.197916 13 1 0 -0.822617 -1.277572 1.317735 14 6 0 -0.977065 1.206287 0.256392 15 1 0 -1.300535 2.125721 -0.199410 16 1 0 -0.823323 1.278530 1.317122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906810 4.0340059 2.4717506 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 231.7628693847 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619322418 A.U. after 9 cycles Convg = 0.9000D-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 -0.000020157 -0.000006592 0.000003937 2 6 0.000003388 0.000001995 -0.000033861 3 1 0.000002498 0.000001574 -0.000002346 4 1 -0.000004449 0.000004935 0.000002580 5 1 0.000017463 -0.000010477 -0.000012390 6 6 -0.000015369 0.000003697 0.000008633 7 1 -0.000010882 -0.000001034 0.000010220 8 1 0.000025369 0.000004992 -0.000007126 9 6 -0.000009112 -0.000004139 -0.000021909 10 6 0.000027405 -0.000000988 0.000078573 11 1 -0.000004769 0.000001330 0.000004457 12 1 0.000007689 0.000007688 0.000006184 13 1 -0.000005740 -0.000009686 0.000000953 14 6 -0.000011887 0.000003922 -0.000036583 15 1 0.000016495 -0.000002558 0.000002680 16 1 -0.000017941 0.000005342 -0.000004004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078573 RMS 0.000016777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014058 RMS 0.000003428 Search for a saddle point. Step number 10 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02271 0.00001 0.00563 0.00708 0.00758 Eigenvalues --- 0.00805 0.00877 0.00939 0.01076 0.01189 Eigenvalues --- 0.01209 0.01235 0.01258 0.01384 0.01471 Eigenvalues --- 0.01524 0.01597 0.01851 0.01964 0.02356 Eigenvalues --- 0.03078 0.03395 0.03641 0.04486 0.05535 Eigenvalues --- 0.06029 0.06101 0.07496 0.18553 0.23513 Eigenvalues --- 0.23676 0.26524 0.26671 0.28240 0.28647 Eigenvalues --- 0.29113 0.31549 0.31842 0.31989 0.33816 Eigenvalues --- 0.39028 0.39075 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R22 1 -0.31026 0.30593 0.20028 -0.19550 0.18878 R6 R23 R7 R26 R16 1 -0.18798 0.13655 -0.13549 0.12807 -0.12232 RFO step: Lambda0=1.336804504D-10 Lambda=-1.07858191D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03391206 RMS(Int)= 0.00163336 Iteration 2 RMS(Cart)= 0.00083181 RMS(Int)= 0.00089284 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00089284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00000 0.00000 0.00599 0.00742 2.63273 R2 2.03334 0.00000 0.00000 -0.00193 -0.00157 2.03177 R3 2.03006 0.00000 0.00000 -0.00255 -0.00236 2.02771 R4 3.81796 0.00000 0.00000 -0.00952 -0.00948 3.80847 R5 5.05785 0.00001 0.00000 0.03580 0.03487 5.09272 R6 4.64307 0.00000 0.00000 -0.00606 -0.00534 4.63773 R7 4.52084 0.00000 0.00000 -0.00097 -0.00049 4.52035 R8 2.03306 0.00000 0.00000 0.00009 0.00009 2.03315 R9 2.62533 0.00000 0.00000 0.00185 0.00429 2.62962 R10 5.05799 0.00000 0.00000 0.03951 0.03884 5.09683 R11 5.44033 0.00001 0.00000 0.02143 0.02139 5.46172 R12 5.24678 0.00000 0.00000 0.11827 0.11780 5.36458 R13 5.05860 0.00000 0.00000 -0.03083 -0.03299 5.02561 R14 5.24861 0.00000 0.00000 -0.08111 -0.08220 5.16641 R15 4.64305 0.00000 0.00000 0.00726 0.00755 4.65060 R16 4.52109 -0.00001 0.00000 -0.03556 -0.03520 4.48589 R17 5.24692 0.00000 0.00000 0.07402 0.07358 5.32050 R18 2.03334 0.00000 0.00000 -0.00214 -0.00156 2.03178 R19 2.03006 0.00000 0.00000 -0.00111 -0.00076 2.02930 R20 5.05848 0.00001 0.00000 -0.03451 -0.03638 5.02210 R21 3.81797 0.00000 0.00000 -0.00255 -0.00295 3.81502 R22 4.64300 0.00000 0.00000 -0.00664 -0.00618 4.63682 R23 4.52074 0.00000 0.00000 0.03063 0.03120 4.55194 R24 4.64303 0.00000 0.00000 0.01120 0.01221 4.65524 R25 5.24872 0.00000 0.00000 -0.13223 -0.13347 5.11525 R26 4.52093 -0.00001 0.00000 -0.00854 -0.00775 4.51318 R27 2.62527 0.00001 0.00000 0.00898 0.01062 2.63589 R28 2.03333 0.00000 0.00000 -0.00095 -0.00086 2.03247 R29 2.03003 0.00000 0.00000 0.00083 0.00108 2.03111 R30 2.03306 0.00000 0.00000 0.00004 0.00004 2.03310 R31 2.62528 0.00001 0.00000 0.00516 0.00713 2.63242 R32 2.03332 0.00000 0.00000 -0.00135 -0.00046 2.03286 R33 2.03003 0.00000 0.00000 0.00232 0.00245 2.03248 A1 2.07712 0.00000 0.00000 -0.00436 -0.00441 2.07270 A2 2.07465 0.00001 0.00000 0.00074 0.00116 2.07580 A3 2.22220 0.00000 0.00000 0.02135 0.01911 2.24131 A4 1.98655 0.00000 0.00000 -0.00706 -0.00736 1.97919 A5 2.28761 0.00000 0.00000 0.00427 0.00363 2.29124 A6 1.51948 0.00000 0.00000 0.03308 0.03355 1.55303 A7 1.49312 0.00000 0.00000 -0.01610 -0.01536 1.47776 A8 1.43617 -0.00001 0.00000 -0.04079 -0.04017 1.39600 A9 2.14122 0.00000 0.00000 -0.02050 -0.02192 2.11930 A10 0.85178 0.00000 0.00000 -0.00460 -0.00425 0.84753 A11 0.85932 0.00000 0.00000 -0.00181 -0.00132 0.85800 A12 0.76079 0.00000 0.00000 -0.00099 -0.00108 0.75971 A13 2.06277 0.00000 0.00000 0.00594 0.00633 2.06911 A14 2.10316 0.00000 0.00000 -0.01068 -0.01205 2.09111 A15 1.67932 0.00000 0.00000 0.00635 0.00510 1.68441 A16 1.86641 0.00000 0.00000 -0.01216 -0.01385 1.85256 A17 2.06282 0.00000 0.00000 0.00029 0.00086 2.06368 A18 1.90928 0.00000 0.00000 0.02690 0.02661 1.93590 A19 2.13756 0.00000 0.00000 -0.00150 -0.00195 2.13560 A20 1.51482 0.00000 0.00000 0.03333 0.03362 1.54843 A21 1.90980 0.00000 0.00000 -0.03482 -0.03494 1.87486 A22 1.51543 0.00000 0.00000 -0.03950 -0.03908 1.47636 A23 1.67957 0.00000 0.00000 -0.02118 -0.02236 1.65720 A24 1.86638 0.00000 0.00000 -0.00577 -0.00767 1.85871 A25 0.93492 0.00000 0.00000 -0.00314 -0.00273 0.93219 A26 1.03758 0.00000 0.00000 -0.00056 -0.00014 1.03744 A27 0.77045 0.00000 0.00000 -0.00764 -0.00733 0.76312 A28 0.77033 0.00000 0.00000 0.00639 0.00690 0.77723 A29 1.03766 0.00000 0.00000 -0.01014 -0.00985 1.02782 A30 0.95652 0.00000 0.00000 -0.00749 -0.00706 0.94946 A31 2.07700 0.00000 0.00000 0.00996 0.00943 2.08643 A32 2.07467 0.00001 0.00000 0.00343 0.00420 2.07887 A33 2.22248 0.00000 0.00000 -0.01299 -0.01681 2.20566 A34 1.98654 0.00000 0.00000 -0.00791 -0.00785 1.97869 A35 2.28744 0.00000 0.00000 0.01907 0.01687 2.30431 A36 1.51996 0.00000 0.00000 -0.02891 -0.02691 1.49305 A37 1.49256 0.00000 0.00000 0.04637 0.04732 1.53989 A38 1.43555 -0.00001 0.00000 0.03054 0.03180 1.46735 A39 2.14103 0.00000 0.00000 -0.00068 -0.00244 2.13858 A40 0.85169 0.00000 0.00000 0.00615 0.00684 0.85854 A41 0.85925 0.00001 0.00000 0.00515 0.00594 0.86519 A42 0.76080 0.00000 0.00000 -0.00368 -0.00371 0.75709 A43 0.85175 0.00000 0.00000 -0.00530 -0.00490 0.84685 A44 0.85929 0.00000 0.00000 -0.00134 -0.00097 0.85832 A45 2.28761 0.00000 0.00000 -0.00589 -0.00678 2.28083 A46 0.76079 0.00000 0.00000 -0.00057 -0.00065 0.76013 A47 2.22215 0.00000 0.00000 0.01625 0.01427 2.23642 A48 1.51949 0.00000 0.00000 0.02649 0.02712 1.54661 A49 1.43602 0.00000 0.00000 -0.02012 -0.01925 1.41677 A50 1.49317 0.00000 0.00000 -0.02775 -0.02703 1.46615 A51 2.14105 0.00000 0.00000 0.00269 0.00113 2.14219 A52 2.07720 -0.00001 0.00000 -0.01004 -0.01011 2.06709 A53 2.07468 0.00001 0.00000 0.00166 0.00180 2.07648 A54 1.98653 0.00000 0.00000 -0.00622 -0.00638 1.98015 A55 0.93493 0.00000 0.00000 -0.00170 -0.00120 0.93373 A56 1.03756 0.00000 0.00000 0.00481 0.00522 1.04279 A57 1.90934 0.00000 0.00000 0.01181 0.01159 1.92093 A58 1.67963 0.00000 0.00000 -0.02042 -0.02210 1.65753 A59 0.77045 0.00000 0.00000 -0.00597 -0.00555 0.76489 A60 0.77033 0.00000 0.00000 0.00809 0.00845 0.77878 A61 2.13765 0.00000 0.00000 -0.02212 -0.02260 2.11506 A62 1.03763 0.00000 0.00000 -0.00456 -0.00413 1.03350 A63 0.95645 0.00000 0.00000 0.00079 0.00129 0.95774 A64 1.51488 0.00000 0.00000 0.01601 0.01658 1.53146 A65 1.86638 0.00000 0.00000 0.00094 -0.00143 1.86495 A66 1.67938 0.00000 0.00000 0.00706 0.00635 1.68574 A67 1.90986 0.00000 0.00000 -0.05000 -0.05027 1.85959 A68 1.86644 0.00000 0.00000 -0.00566 -0.00689 1.85955 A69 1.51550 0.00000 0.00000 -0.05728 -0.05709 1.45841 A70 2.06273 0.00000 0.00000 0.00749 0.00770 2.07043 A71 2.10329 -0.00001 0.00000 -0.01732 -0.01874 2.08455 A72 2.06279 0.00000 0.00000 0.00156 0.00206 2.06484 A73 0.85166 0.00000 0.00000 0.00527 0.00586 0.85752 A74 0.85924 0.00000 0.00000 0.00545 0.00645 0.86569 A75 2.28743 0.00000 0.00000 0.00608 0.00437 2.29180 A76 0.76080 0.00000 0.00000 -0.00308 -0.00306 0.75774 A77 2.22243 0.00000 0.00000 -0.01879 -0.02305 2.19938 A78 1.51995 0.00000 0.00000 -0.03765 -0.03586 1.48409 A79 1.43543 0.00000 0.00000 0.05383 0.05466 1.49009 A80 1.49259 0.00000 0.00000 0.03210 0.03315 1.52574 A81 2.14091 0.00000 0.00000 0.02582 0.02426 2.16516 A82 2.07712 -0.00001 0.00000 0.00359 0.00334 2.08047 A83 2.07466 0.00001 0.00000 0.00591 0.00695 2.08162 A84 1.98651 0.00000 0.00000 -0.00783 -0.00826 1.97825 D1 -0.31578 0.00000 0.00000 -0.00054 -0.00057 -0.31635 D2 -3.10277 0.00000 0.00000 0.01332 0.01407 -3.08870 D3 -2.33985 0.00000 0.00000 0.03475 0.03556 -2.30429 D4 -1.98431 0.00000 0.00000 0.05124 0.05141 -1.93290 D5 -2.87123 0.00000 0.00000 0.02136 0.02093 -2.85030 D6 0.62497 0.00000 0.00000 0.03522 0.03557 0.66054 D7 1.38788 0.00000 0.00000 0.05665 0.05706 1.44495 D8 1.74342 0.00000 0.00000 0.07314 0.07291 1.81634 D9 1.61155 0.00000 0.00000 0.06441 0.06465 1.67620 D10 -1.17544 0.00000 0.00000 0.07827 0.07929 -1.09615 D11 -0.41253 0.00000 0.00000 0.09970 0.10078 -0.31174 D12 -0.05699 0.00000 0.00000 0.11619 0.11663 0.05965 D13 2.55002 0.00000 0.00000 -0.00869 -0.00838 2.54164 D14 3.00886 0.00000 0.00000 -0.00120 -0.00121 3.00765 D15 -1.98303 0.00000 0.00000 -0.08033 -0.08057 -2.06360 D16 2.15624 0.00000 0.00000 -0.07630 -0.07607 2.08016 D17 3.09868 0.00000 0.00000 0.07547 0.07543 -3.10908 D18 -2.72567 0.00000 0.00000 0.08295 0.08260 -2.64307 D19 -1.43438 0.00000 0.00000 0.00383 0.00325 -1.43113 D20 2.70489 0.00000 0.00000 0.00786 0.00774 2.71263 D21 2.07037 0.00000 0.00000 0.07376 0.07426 2.14463 D22 2.52921 0.00000 0.00000 0.08125 0.08143 2.61064 D23 -2.46268 0.00000 0.00000 0.00212 0.00207 -2.46060 D24 1.67659 0.00000 0.00000 0.00616 0.00657 1.68315 D25 3.10228 0.00000 0.00000 0.03796 0.03674 3.13901 D26 -0.62565 0.00000 0.00000 0.04541 0.04494 -0.58071 D27 1.17408 0.00000 0.00000 0.08349 0.08252 1.25659 D28 0.31529 0.00000 0.00000 0.05070 0.05023 0.36553 D29 2.87055 0.00000 0.00000 0.05814 0.05843 2.92898 D30 -1.61291 0.00000 0.00000 0.09623 0.09601 -1.51689 D31 2.33893 0.00000 0.00000 0.06926 0.06788 2.40682 D32 -1.38900 0.00001 0.00000 0.07670 0.07608 -1.31291 D33 0.41073 0.00000 0.00000 0.11479 0.11366 0.52440 D34 1.98310 0.00000 0.00000 0.08718 0.08621 2.06930 D35 -1.74483 0.00001 0.00000 0.09462 0.09441 -1.65043 D36 0.05490 0.00000 0.00000 0.13271 0.13199 0.18688 D37 -1.43444 0.00000 0.00000 0.01265 0.01212 -1.42232 D38 -2.46276 0.00000 0.00000 0.01024 0.01021 -2.45255 D39 -1.98304 0.00000 0.00000 -0.07862 -0.07860 -2.06163 D40 2.70484 0.00000 0.00000 0.01309 0.01294 2.71777 D41 1.67651 0.00000 0.00000 0.01068 0.01103 1.68754 D42 2.15624 0.00000 0.00000 -0.07818 -0.07778 2.07846 D43 3.09865 0.00000 0.00000 0.07579 0.07572 -3.10881 D44 2.07033 0.00000 0.00000 0.07337 0.07381 2.14414 D45 2.55005 0.00000 0.00000 -0.01548 -0.01499 2.53506 D46 -2.72570 0.00000 0.00000 0.08269 0.08261 -2.64310 D47 2.52916 0.00000 0.00000 0.08028 0.08070 2.60986 D48 3.00888 0.00000 0.00000 -0.00858 -0.00811 3.00078 D49 -2.41963 0.00000 0.00000 -0.00771 -0.00773 -2.42736 D50 2.41974 0.00000 0.00000 -0.00713 -0.00718 2.41256 D51 -3.14086 0.00000 0.00000 -0.08667 -0.08615 3.05618 D52 -1.69832 0.00000 0.00000 0.06518 0.06517 -1.63315 D53 3.14104 0.00000 0.00000 0.06576 0.06573 -3.07641 D54 -2.41956 0.00000 0.00000 -0.01379 -0.01324 -2.43279 D55 3.14093 0.00000 0.00000 0.07676 0.07688 -3.06537 D56 1.69711 0.00000 0.00000 0.07734 0.07743 1.77454 D57 2.41969 0.00000 0.00000 -0.00220 -0.00153 2.41816 D58 0.90231 0.00000 0.00000 0.04681 0.04697 0.94928 D59 -2.70526 0.00000 0.00000 0.03570 0.03605 -2.66921 D60 -1.67685 0.00000 0.00000 0.02608 0.02578 -1.65108 D61 -2.15482 0.00000 0.00000 -0.09352 -0.09386 -2.24868 D62 1.43400 0.00000 0.00000 0.03838 0.03876 1.47276 D63 2.46241 0.00000 0.00000 0.02877 0.02849 2.49090 D64 1.98445 0.00000 0.00000 -0.09084 -0.09115 1.89330 D65 -3.10010 0.00000 0.00000 0.09555 0.09573 -3.00436 D66 -2.07168 0.00000 0.00000 0.08593 0.08545 -1.98623 D67 -2.54965 0.00000 0.00000 -0.03367 -0.03418 -2.58383 D68 2.72415 0.00000 0.00000 0.10050 0.10093 2.82508 D69 -2.53062 0.00000 0.00000 0.09089 0.09065 -2.43997 D70 -3.00858 0.00000 0.00000 -0.02872 -0.02898 -3.03757 D71 2.02991 0.00000 0.00000 -0.05517 -0.05509 1.97482 D72 -2.54957 0.00000 0.00000 -0.04277 -0.04374 -2.59331 D73 -3.00852 0.00000 0.00000 -0.03782 -0.03874 -3.04726 D74 -2.15476 0.00000 0.00000 -0.09766 -0.09843 -2.25319 D75 1.98450 0.00000 0.00000 -0.09164 -0.09268 1.89182 D76 -3.10010 0.00000 0.00000 0.09447 0.09488 -3.00522 D77 2.72413 0.00001 0.00000 0.09943 0.09988 2.82401 D78 -2.70530 0.00001 0.00000 0.03958 0.04019 -2.66511 D79 1.43396 0.00000 0.00000 0.04561 0.04594 1.47990 D80 -2.07171 0.00000 0.00000 0.08375 0.08348 -1.98824 D81 -2.53067 0.00000 0.00000 0.08870 0.08848 -2.44219 D82 -1.67691 0.00000 0.00000 0.02886 0.02879 -1.64812 D83 2.46235 0.00000 0.00000 0.03488 0.03454 2.49689 D84 2.02881 0.00000 0.00000 0.07324 0.07330 2.10211 D85 0.90329 0.00000 0.00000 -0.06429 -0.06423 0.83905 D86 -0.41244 0.00000 0.00000 0.08857 0.08903 -0.32341 D87 -0.05687 -0.00001 0.00000 0.10484 0.10483 0.04796 D88 1.61174 0.00000 0.00000 0.03616 0.03587 1.64761 D89 -1.17538 0.00000 0.00000 0.06170 0.06233 -1.11305 D90 -2.33982 0.00000 0.00000 0.04399 0.04478 -2.29504 D91 -1.98426 0.00000 0.00000 0.06026 0.06058 -1.92368 D92 -0.31565 0.00000 0.00000 -0.00842 -0.00837 -0.32402 D93 -3.10277 0.00000 0.00000 0.01712 0.01809 -3.08468 D94 1.38774 0.00000 0.00000 0.07279 0.07305 1.46079 D95 1.74331 0.00000 0.00000 0.08905 0.08885 1.83216 D96 -2.87127 0.00000 0.00000 0.02037 0.01990 -2.85137 D97 0.62479 0.00000 0.00000 0.04591 0.04636 0.67115 D98 0.41063 0.00001 0.00000 0.12687 0.12482 0.53545 D99 2.33890 0.00000 0.00000 0.05633 0.05496 2.39386 D100 -1.38889 0.00000 0.00000 0.05681 0.05602 -1.33287 D101 0.05476 0.00001 0.00000 0.14553 0.14417 0.19893 D102 1.98303 0.00001 0.00000 0.07499 0.07431 2.05734 D103 -1.74476 0.00001 0.00000 0.07547 0.07537 -1.66939 D104 1.17401 0.00000 0.00000 0.10102 0.09924 1.27325 D105 3.10228 0.00000 0.00000 0.03048 0.02938 3.13166 D106 -0.62551 0.00000 0.00000 0.03096 0.03044 -0.59507 D107 -1.61311 0.00001 0.00000 0.12539 0.12448 -1.48863 D108 0.31516 0.00000 0.00000 0.05485 0.05462 0.36978 D109 2.87056 0.00000 0.00000 0.05533 0.05568 2.92624 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.187907 0.001800 NO RMS Displacement 0.033966 0.001200 NO Predicted change in Energy=-7.969044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106643 -0.488039 -2.466681 2 6 0 -0.385426 0.740711 -3.061158 3 1 0 -0.455954 0.788854 -4.133661 4 1 0 -0.259575 -1.385751 -3.038262 5 1 0 -0.297650 -0.612721 -1.418190 6 6 0 -0.135751 1.918950 -2.364174 7 1 0 -0.350283 2.864908 -2.827999 8 1 0 -0.256864 1.930469 -1.297228 9 6 0 1.901709 -0.469203 -2.299838 10 6 0 2.150947 0.752972 -1.675511 11 1 0 2.198631 0.782690 -0.601106 12 1 0 2.063957 -1.372922 -1.739708 13 1 0 2.115503 -0.571476 -3.348201 14 6 0 1.882974 1.937500 -2.357840 15 1 0 2.067917 2.877936 -1.869368 16 1 0 2.027104 1.974895 -3.423023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393179 0.000000 3 H 2.128684 1.075897 0.000000 4 H 1.075165 2.130305 2.442819 0.000000 5 H 1.073016 2.130452 3.059943 1.795455 0.000000 6 C 2.409347 1.391536 2.123848 3.375022 2.707481 7 H 3.381149 2.137244 2.454775 4.256823 3.752897 8 H 2.690608 2.131549 3.064028 3.745467 2.546392 9 C 2.015358 2.697125 3.241016 2.460991 2.373832 10 C 2.694953 2.890217 3.583255 3.498835 2.815485 11 H 3.226361 3.568048 4.418800 4.084684 2.974258 12 H 2.454182 3.494732 4.093194 2.661806 2.501693 13 H 2.392064 2.838816 3.013277 2.529843 3.090299 14 C 3.139054 2.659436 3.153333 4.012167 3.484493 15 H 4.051578 3.465110 3.982613 4.996255 4.240773 16 H 3.396103 2.733946 2.842055 4.083000 4.014922 6 7 8 9 10 6 C 0.000000 7 H 1.075171 0.000000 8 H 1.073860 1.795873 0.000000 9 C 3.139850 4.057920 3.379806 0.000000 10 C 2.657583 3.470541 2.706871 1.394853 0.000000 11 H 3.138285 3.973870 2.798471 2.130983 1.075873 12 H 4.008129 4.997213 4.061329 1.075537 2.128642 13 H 3.498382 4.261390 4.011776 1.074817 2.133849 14 C 2.018820 2.463447 2.388275 2.407475 1.393015 15 H 2.453699 2.601314 2.574810 3.378797 2.135403 16 H 2.408782 2.607325 3.120495 2.692747 2.135938 11 12 13 14 15 11 H 0.000000 12 H 2.441560 0.000000 13 H 3.063854 1.797838 0.000000 14 C 2.125874 3.372498 2.707368 0.000000 15 H 2.452678 4.252838 3.753352 1.075746 0.000000 16 H 3.068223 3.747371 2.549004 1.075540 1.797496 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 0.979236 -1.213084 -0.219442 2 6 0 1.418582 0.011440 0.279022 3 1 0 1.806597 0.049062 1.281809 4 1 0 1.299493 -2.115513 0.269473 5 1 0 0.848241 -1.325633 -1.278468 6 6 0 0.967461 1.194977 -0.297260 7 1 0 1.307451 2.137618 0.092393 8 1 0 0.763750 1.218313 -1.351363 9 6 0 -0.987086 -1.206768 0.222373 10 6 0 -1.416214 0.019958 -0.284192 11 1 0 -1.783287 0.060372 -1.294700 12 1 0 -1.306160 -2.105814 -0.274305 13 1 0 -0.877036 -1.321317 1.285387 14 6 0 -0.960734 1.199284 0.300802 15 1 0 -1.286825 2.143354 -0.098731 16 1 0 -0.779693 1.224714 1.360690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931067 4.0274400 2.4768236 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 231.6759199720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.618646899 A.U. after 12 cycles Convg = 0.5460D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247225 0.001088314 -0.000709650 2 6 0.002614497 0.000330427 0.004330388 3 1 -0.000915772 -0.000130581 0.000385534 4 1 0.000372375 -0.000698252 -0.000609063 5 1 -0.000729172 0.000783056 0.000982714 6 6 -0.000478611 -0.001086713 -0.002487768 7 1 0.000836409 0.000254568 -0.001518960 8 1 -0.001355292 -0.000686610 -0.000094993 9 6 0.001257159 0.001284461 0.001834117 10 6 -0.003586925 0.000172168 -0.007690628 11 1 0.001108522 -0.000119039 -0.000466517 12 1 -0.000235870 -0.000867369 0.000034737 13 1 -0.000545613 0.001099265 0.000151157 14 6 0.002004823 -0.000474080 0.003762392 15 1 -0.000591959 0.000185112 0.000927586 16 1 -0.000001796 -0.001134728 0.001168957 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690628 RMS 0.001763516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001997815 RMS 0.000376521 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02270 0.00162 0.00575 0.00718 0.00757 Eigenvalues --- 0.00805 0.00881 0.00939 0.01075 0.01193 Eigenvalues --- 0.01209 0.01233 0.01260 0.01387 0.01473 Eigenvalues --- 0.01521 0.01594 0.01848 0.01962 0.02363 Eigenvalues --- 0.03074 0.03389 0.03639 0.04483 0.05528 Eigenvalues --- 0.06046 0.06062 0.07592 0.18539 0.23495 Eigenvalues --- 0.23658 0.26460 0.26712 0.28187 0.28653 Eigenvalues --- 0.29130 0.31508 0.31783 0.32000 0.33791 Eigenvalues --- 0.39032 0.39074 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.31131 0.30488 0.20052 -0.19585 -0.18823 R22 R7 R23 R26 R16 1 0.18821 -0.13718 0.13651 0.12559 -0.12380 RFO step: Lambda0=5.841570646D-06 Lambda=-1.02735909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02117220 RMS(Int)= 0.00066120 Iteration 2 RMS(Cart)= 0.00033278 RMS(Int)= 0.00037508 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00037508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00000 -0.00675 -0.00628 2.62645 R2 2.03177 0.00051 0.00000 0.00135 0.00148 2.03324 R3 2.02771 0.00013 0.00000 0.00252 0.00262 2.03032 R4 3.80847 0.00019 0.00000 0.00979 0.00982 3.81830 R5 5.09272 -0.00075 0.00000 -0.02223 -0.02249 5.07024 R6 4.63773 0.00027 0.00000 0.00674 0.00700 4.64474 R7 4.52035 -0.00010 0.00000 -0.00380 -0.00365 4.51670 R8 2.03315 -0.00033 0.00000 -0.00006 -0.00006 2.03309 R9 2.62962 -0.00131 0.00000 -0.00648 -0.00541 2.62421 R10 5.09683 -0.00045 0.00000 -0.02444 -0.02457 5.07226 R11 5.46172 -0.00131 0.00000 -0.02223 -0.02218 5.43954 R12 5.36458 -0.00069 0.00000 -0.07841 -0.07850 5.28608 R13 5.02561 -0.00038 0.00000 0.01988 0.01889 5.04449 R14 5.16641 -0.00062 0.00000 0.04226 0.04172 5.20813 R15 4.65060 0.00034 0.00000 -0.00585 -0.00580 4.64480 R16 4.48589 0.00049 0.00000 0.02990 0.02998 4.51587 R17 5.32050 -0.00024 0.00000 -0.03867 -0.03877 5.28172 R18 2.03178 0.00027 0.00000 0.00103 0.00123 2.03301 R19 2.02930 -0.00019 0.00000 0.00114 0.00126 2.03056 R20 5.02210 -0.00070 0.00000 0.02078 0.01990 5.04200 R21 3.81502 0.00043 0.00000 0.00268 0.00255 3.81756 R22 4.63682 0.00038 0.00000 0.00641 0.00658 4.64340 R23 4.55194 -0.00020 0.00000 -0.02598 -0.02571 4.52623 R24 4.65524 0.00040 0.00000 -0.01370 -0.01322 4.64202 R25 5.11525 -0.00011 0.00000 0.08939 0.08873 5.20398 R26 4.51318 0.00037 0.00000 0.01287 0.01331 4.52650 R27 2.63589 -0.00123 0.00000 -0.01058 -0.00994 2.62595 R28 2.03247 0.00042 0.00000 0.00096 0.00097 2.03344 R29 2.03111 -0.00044 0.00000 -0.00150 -0.00139 2.02972 R30 2.03310 -0.00042 0.00000 0.00012 0.00012 2.03322 R31 2.63242 -0.00200 0.00000 -0.00919 -0.00835 2.62407 R32 2.03286 0.00001 0.00000 -0.00018 0.00025 2.03311 R33 2.03248 -0.00068 0.00000 -0.00268 -0.00274 2.02974 A1 2.07270 0.00028 0.00000 0.00343 0.00338 2.07608 A2 2.07580 -0.00035 0.00000 -0.00240 -0.00227 2.07354 A3 2.24131 -0.00009 0.00000 -0.01265 -0.01336 2.22795 A4 1.97919 0.00013 0.00000 0.00692 0.00682 1.98601 A5 2.29124 -0.00027 0.00000 -0.00557 -0.00573 2.28551 A6 1.55303 -0.00021 0.00000 -0.02194 -0.02184 1.53118 A7 1.47776 0.00010 0.00000 0.00470 0.00497 1.48273 A8 1.39600 0.00023 0.00000 0.02612 0.02629 1.42230 A9 2.11930 0.00011 0.00000 0.01722 0.01667 2.13597 A10 0.84753 0.00002 0.00000 0.00211 0.00222 0.84975 A11 0.85800 -0.00037 0.00000 0.00010 0.00026 0.85826 A12 0.75971 0.00000 0.00000 0.00118 0.00114 0.76085 A13 2.06911 -0.00014 0.00000 -0.00525 -0.00513 2.06398 A14 2.09111 0.00032 0.00000 0.01157 0.01099 2.10211 A15 1.68441 -0.00011 0.00000 0.00038 -0.00015 1.68426 A16 1.85256 -0.00034 0.00000 0.01197 0.01134 1.86390 A17 2.06368 -0.00016 0.00000 -0.00167 -0.00142 2.06226 A18 1.93590 -0.00007 0.00000 -0.01556 -0.01568 1.92022 A19 2.13560 -0.00021 0.00000 0.00150 0.00134 2.13694 A20 1.54843 -0.00003 0.00000 -0.02048 -0.02038 1.52805 A21 1.87486 0.00010 0.00000 0.02266 0.02264 1.89750 A22 1.47636 0.00021 0.00000 0.02461 0.02477 1.50113 A23 1.65720 0.00008 0.00000 0.01660 0.01611 1.67332 A24 1.85871 -0.00007 0.00000 0.00874 0.00798 1.86669 A25 0.93219 -0.00031 0.00000 0.00241 0.00253 0.93471 A26 1.03744 -0.00053 0.00000 0.00051 0.00066 1.03810 A27 0.76312 -0.00025 0.00000 0.00475 0.00485 0.76797 A28 0.77723 -0.00052 0.00000 -0.00505 -0.00482 0.77241 A29 1.02782 -0.00034 0.00000 0.00792 0.00799 1.03581 A30 0.94946 -0.00056 0.00000 0.00572 0.00589 0.95534 A31 2.08643 0.00028 0.00000 -0.00316 -0.00346 2.08297 A32 2.07887 -0.00059 0.00000 -0.00830 -0.00793 2.07094 A33 2.20566 0.00003 0.00000 0.01198 0.01036 2.21602 A34 1.97869 0.00029 0.00000 0.00764 0.00770 1.98639 A35 2.30431 -0.00046 0.00000 -0.01313 -0.01404 2.29027 A36 1.49305 -0.00010 0.00000 0.01236 0.01323 1.50628 A37 1.53989 0.00014 0.00000 -0.03289 -0.03257 1.50732 A38 1.46735 0.00021 0.00000 -0.01529 -0.01475 1.45260 A39 2.13858 -0.00007 0.00000 0.00779 0.00731 2.14589 A40 0.85854 -0.00024 0.00000 -0.00468 -0.00436 0.85418 A41 0.86519 -0.00067 0.00000 -0.00546 -0.00513 0.86006 A42 0.75709 -0.00006 0.00000 0.00334 0.00328 0.76036 A43 0.84685 0.00011 0.00000 0.00298 0.00310 0.84995 A44 0.85832 -0.00013 0.00000 -0.00052 -0.00042 0.85790 A45 2.28083 -0.00010 0.00000 0.00455 0.00426 2.28509 A46 0.76013 0.00009 0.00000 0.00083 0.00080 0.76093 A47 2.23642 0.00004 0.00000 -0.00872 -0.00934 2.22708 A48 1.54661 -0.00022 0.00000 -0.01567 -0.01549 1.53111 A49 1.41677 0.00005 0.00000 0.00600 0.00633 1.42310 A50 1.46615 0.00008 0.00000 0.01594 0.01618 1.48233 A51 2.14219 0.00001 0.00000 -0.00467 -0.00528 2.13691 A52 2.06709 0.00047 0.00000 0.00762 0.00759 2.07468 A53 2.07648 -0.00050 0.00000 -0.00149 -0.00153 2.07495 A54 1.98015 0.00009 0.00000 0.00617 0.00610 1.98624 A55 0.93373 -0.00009 0.00000 0.00111 0.00129 0.93502 A56 1.04279 -0.00033 0.00000 -0.00501 -0.00485 1.03794 A57 1.92093 -0.00009 0.00000 -0.00254 -0.00263 1.91830 A58 1.65753 0.00040 0.00000 0.01765 0.01689 1.67442 A59 0.76489 -0.00001 0.00000 0.00309 0.00324 0.76813 A60 0.77878 -0.00029 0.00000 -0.00650 -0.00639 0.77239 A61 2.11506 -0.00007 0.00000 0.01983 0.01965 2.13471 A62 1.03350 -0.00015 0.00000 0.00224 0.00239 1.03588 A63 0.95774 -0.00044 0.00000 -0.00343 -0.00321 0.95453 A64 1.53146 -0.00015 0.00000 -0.00602 -0.00574 1.52572 A65 1.86495 0.00021 0.00000 0.00377 0.00269 1.86764 A66 1.68574 0.00017 0.00000 -0.00038 -0.00059 1.68515 A67 1.85959 0.00007 0.00000 0.03612 0.03600 1.89558 A68 1.85955 -0.00011 0.00000 0.00518 0.00485 1.86440 A69 1.45841 0.00009 0.00000 0.04034 0.04038 1.49879 A70 2.07043 -0.00031 0.00000 -0.00692 -0.00694 2.06349 A71 2.08455 0.00076 0.00000 0.01909 0.01848 2.10303 A72 2.06484 -0.00035 0.00000 -0.00334 -0.00319 2.06165 A73 0.85752 -0.00013 0.00000 -0.00313 -0.00291 0.85461 A74 0.86569 -0.00045 0.00000 -0.00673 -0.00628 0.85941 A75 2.29180 -0.00026 0.00000 -0.00042 -0.00115 2.29065 A76 0.75774 0.00003 0.00000 0.00273 0.00270 0.76044 A77 2.19938 0.00018 0.00000 0.01746 0.01560 2.21498 A78 1.48409 -0.00006 0.00000 0.02208 0.02283 1.50692 A79 1.49009 0.00003 0.00000 -0.03740 -0.03715 1.45294 A80 1.52574 0.00019 0.00000 -0.01849 -0.01812 1.50762 A81 2.16516 -0.00019 0.00000 -0.01859 -0.01898 2.14618 A82 2.08047 0.00046 0.00000 0.00032 0.00021 2.08068 A83 2.08162 -0.00082 0.00000 -0.00930 -0.00877 2.07284 A84 1.97825 0.00035 0.00000 0.00905 0.00881 1.98706 D1 -0.31635 0.00020 0.00000 0.00786 0.00780 -0.30855 D2 -3.08870 0.00017 0.00000 -0.00566 -0.00544 -3.09414 D3 -2.30429 0.00020 0.00000 -0.01757 -0.01727 -2.32156 D4 -1.93290 0.00019 0.00000 -0.02624 -0.02619 -1.95909 D5 -2.85030 0.00005 0.00000 -0.00846 -0.00863 -2.85892 D6 0.66054 0.00002 0.00000 -0.02198 -0.02187 0.63867 D7 1.44495 0.00006 0.00000 -0.03388 -0.03370 1.41124 D8 1.81634 0.00004 0.00000 -0.04256 -0.04262 1.77371 D9 1.67620 0.00010 0.00000 -0.03543 -0.03532 1.64088 D10 -1.09615 0.00006 0.00000 -0.04895 -0.04856 -1.14471 D11 -0.31174 0.00010 0.00000 -0.06086 -0.06040 -0.37214 D12 0.05965 0.00008 0.00000 -0.06953 -0.06932 -0.00967 D13 2.54164 -0.00004 0.00000 0.00144 0.00156 2.54320 D14 3.00765 0.00009 0.00000 -0.00198 -0.00206 3.00559 D15 -2.06360 0.00008 0.00000 0.04967 0.04953 -2.01406 D16 2.08016 0.00031 0.00000 0.04562 0.04568 2.12584 D17 -3.10908 0.00012 0.00000 -0.04377 -0.04373 3.13038 D18 -2.64307 0.00025 0.00000 -0.04719 -0.04735 -2.69042 D19 -1.43113 0.00025 0.00000 0.00445 0.00425 -1.42688 D20 2.71263 0.00047 0.00000 0.00041 0.00040 2.71302 D21 2.14463 -0.00006 0.00000 -0.04439 -0.04415 2.10048 D22 2.61064 0.00007 0.00000 -0.04780 -0.04777 2.56287 D23 -2.46060 0.00006 0.00000 0.00384 0.00382 -2.45678 D24 1.68315 0.00029 0.00000 -0.00021 -0.00003 1.68313 D25 3.13901 -0.00033 0.00000 -0.02464 -0.02511 3.11391 D26 -0.58071 -0.00027 0.00000 -0.02940 -0.02953 -0.61024 D27 1.25659 -0.00047 0.00000 -0.05008 -0.05043 1.20616 D28 0.36553 -0.00037 0.00000 -0.03736 -0.03755 0.32797 D29 2.92898 -0.00031 0.00000 -0.04212 -0.04198 2.88701 D30 -1.51689 -0.00051 0.00000 -0.06279 -0.06288 -1.57977 D31 2.40682 -0.00046 0.00000 -0.04582 -0.04639 2.36043 D32 -1.31291 -0.00040 0.00000 -0.05059 -0.05081 -1.36372 D33 0.52440 -0.00060 0.00000 -0.07126 -0.07171 0.45268 D34 2.06930 -0.00051 0.00000 -0.05735 -0.05779 2.01151 D35 -1.65043 -0.00045 0.00000 -0.06211 -0.06221 -1.71264 D36 0.18688 -0.00065 0.00000 -0.08279 -0.08312 0.10377 D37 -1.42232 0.00009 0.00000 -0.00422 -0.00441 -1.42673 D38 -2.45255 -0.00005 0.00000 -0.00425 -0.00426 -2.45682 D39 -2.06163 0.00019 0.00000 0.04617 0.04615 -2.01549 D40 2.71777 0.00026 0.00000 -0.00538 -0.00541 2.71236 D41 1.68754 0.00012 0.00000 -0.00541 -0.00527 1.68227 D42 2.07846 0.00036 0.00000 0.04501 0.04514 2.12360 D43 -3.10881 0.00001 0.00000 -0.04491 -0.04487 3.12950 D44 2.14414 -0.00013 0.00000 -0.04493 -0.04472 2.09942 D45 2.53506 0.00011 0.00000 0.00548 0.00569 2.54075 D46 -2.64310 0.00009 0.00000 -0.04892 -0.04888 -2.69198 D47 2.60986 -0.00005 0.00000 -0.04894 -0.04874 2.56112 D48 3.00078 0.00019 0.00000 0.00147 0.00167 3.00245 D49 -2.42736 -0.00015 0.00000 0.00435 0.00435 -2.42301 D50 2.41256 0.00032 0.00000 0.00692 0.00685 2.41940 D51 3.05618 0.00008 0.00000 0.05326 0.05352 3.10969 D52 -1.63315 -0.00028 0.00000 -0.03885 -0.03881 -1.67196 D53 -3.07641 0.00020 0.00000 -0.03628 -0.03632 -3.11273 D54 -2.43279 -0.00005 0.00000 0.01006 0.01035 -2.42244 D55 -3.06537 -0.00003 0.00000 -0.04897 -0.04888 -3.11425 D56 1.77454 0.00044 0.00000 -0.04640 -0.04638 1.72817 D57 2.41816 0.00020 0.00000 -0.00007 0.00029 2.41846 D58 0.94928 0.00003 0.00000 -0.02533 -0.02523 0.92405 D59 -2.66921 -0.00047 0.00000 -0.02447 -0.02427 -2.69348 D60 -1.65108 -0.00015 0.00000 -0.01588 -0.01600 -1.66708 D61 -2.24868 -0.00020 0.00000 0.05928 0.05918 -2.18950 D62 1.47276 -0.00030 0.00000 -0.02650 -0.02634 1.44643 D63 2.49090 0.00002 0.00000 -0.01790 -0.01807 2.47283 D64 1.89330 -0.00004 0.00000 0.05726 0.05711 1.95041 D65 -3.00436 -0.00050 0.00000 -0.06126 -0.06113 -3.06550 D66 -1.98623 -0.00019 0.00000 -0.05267 -0.05286 -2.03909 D67 -2.58383 -0.00024 0.00000 0.02250 0.02232 -2.56151 D68 2.82508 -0.00057 0.00000 -0.06415 -0.06390 2.76118 D69 -2.43997 -0.00025 0.00000 -0.05556 -0.05563 -2.49560 D70 -3.03757 -0.00030 0.00000 0.01960 0.01954 -3.01803 D71 1.97482 -0.00006 0.00000 0.03057 0.03061 2.00543 D72 -2.59331 -0.00010 0.00000 0.02861 0.02812 -2.56519 D73 -3.04726 -0.00022 0.00000 0.02552 0.02503 -3.02223 D74 -2.25319 -0.00017 0.00000 0.06064 0.06026 -2.19293 D75 1.89182 0.00007 0.00000 0.05659 0.05596 1.94778 D76 -3.00522 -0.00060 0.00000 -0.06174 -0.06144 -3.06666 D77 2.82401 -0.00072 0.00000 -0.06483 -0.06453 2.75948 D78 -2.66511 -0.00067 0.00000 -0.02971 -0.02930 -2.69441 D79 1.47990 -0.00043 0.00000 -0.03376 -0.03360 1.44630 D80 -1.98824 -0.00025 0.00000 -0.05221 -0.05224 -2.04048 D81 -2.44219 -0.00037 0.00000 -0.05529 -0.05533 -2.49752 D82 -1.64812 -0.00031 0.00000 -0.02017 -0.02010 -1.66822 D83 2.49689 -0.00007 0.00000 -0.02423 -0.02440 2.47249 D84 2.10211 0.00015 0.00000 -0.04458 -0.04455 2.05756 D85 0.83905 0.00016 0.00000 0.03885 0.03881 0.87787 D86 -0.32341 0.00031 0.00000 -0.04999 -0.04989 -0.37330 D87 0.04796 0.00043 0.00000 -0.05796 -0.05802 -0.01006 D88 1.64761 0.00039 0.00000 -0.00959 -0.00980 1.63781 D89 -1.11305 0.00018 0.00000 -0.03424 -0.03408 -1.14713 D90 -2.29504 0.00010 0.00000 -0.02561 -0.02532 -2.32037 D91 -1.92368 0.00023 0.00000 -0.03358 -0.03346 -1.95713 D92 -0.32402 0.00018 0.00000 0.01479 0.01476 -0.30926 D93 -3.08468 -0.00003 0.00000 -0.00986 -0.00951 -3.09420 D94 1.46079 -0.00006 0.00000 -0.04897 -0.04889 1.41191 D95 1.83216 0.00007 0.00000 -0.05694 -0.05702 1.77514 D96 -2.85137 0.00003 0.00000 -0.00857 -0.00880 -2.86017 D97 0.67115 -0.00018 0.00000 -0.03322 -0.03307 0.63808 D98 0.53545 -0.00078 0.00000 -0.08035 -0.08137 0.45407 D99 2.39386 -0.00030 0.00000 -0.03363 -0.03423 2.35963 D100 -1.33287 -0.00020 0.00000 -0.03054 -0.03091 -1.36378 D101 0.19893 -0.00098 0.00000 -0.09369 -0.09441 0.10452 D102 2.05734 -0.00051 0.00000 -0.04697 -0.04726 2.01007 D103 -1.66939 -0.00041 0.00000 -0.04388 -0.04394 -1.71333 D104 1.27325 -0.00058 0.00000 -0.06367 -0.06451 1.20874 D105 3.13166 -0.00010 0.00000 -0.01695 -0.01736 3.11429 D106 -0.59507 0.00000 0.00000 -0.01386 -0.01404 -0.60911 D107 -1.48863 -0.00079 0.00000 -0.08745 -0.08794 -1.57657 D108 0.36978 -0.00032 0.00000 -0.04073 -0.04080 0.32899 D109 2.92624 -0.00022 0.00000 -0.03764 -0.03748 2.88877 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.118978 0.001800 NO RMS Displacement 0.021177 0.001200 NO Predicted change in Energy=-6.293939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111100 -0.487249 -2.442019 2 6 0 -0.380914 0.730114 -3.055969 3 1 0 -0.456142 0.753832 -4.128941 4 1 0 -0.267981 -1.396095 -2.996137 5 1 0 -0.290679 -0.586188 -1.387364 6 6 0 -0.136309 1.923667 -2.389631 7 1 0 -0.327471 2.856147 -2.890960 8 1 0 -0.292936 1.962200 -1.327280 9 6 0 1.905761 -0.468226 -2.321380 10 6 0 2.150089 0.742686 -1.685011 11 1 0 2.222632 0.747924 -0.611536 12 1 0 2.080649 -1.382986 -1.782391 13 1 0 2.087751 -0.545548 -3.377105 14 6 0 1.882846 1.943615 -2.328869 15 1 0 2.055916 2.868747 -1.807633 16 1 0 2.038486 2.007133 -3.389725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389859 0.000000 3 H 2.122509 1.075867 0.000000 4 H 1.075946 2.130047 2.437383 0.000000 5 H 1.074400 2.127213 3.056023 1.801282 0.000000 6 C 2.411617 1.388671 2.120379 3.377278 2.706980 7 H 3.380334 2.133096 2.443129 4.253958 3.756570 8 H 2.697315 2.124651 3.055502 3.750180 2.549097 9 C 2.020556 2.684124 3.215477 2.457924 2.389697 10 C 2.683053 2.878481 3.572864 3.484321 2.794968 11 H 3.212884 3.571277 4.421312 4.060332 2.949322 12 H 2.457889 3.485181 4.062955 2.643750 2.532614 13 H 2.390132 2.797275 2.953818 2.533385 3.101234 14 C 3.146064 2.669431 3.182248 4.028022 3.465623 15 H 4.044887 3.474224 4.021413 5.000191 4.197583 16 H 3.426486 2.756023 2.887970 4.129971 4.019922 6 7 8 9 10 6 C 0.000000 7 H 1.075822 0.000000 8 H 1.074526 1.801507 0.000000 9 C 3.145769 4.045145 3.424832 0.000000 10 C 2.668111 3.472655 2.753826 1.389593 0.000000 11 H 3.179402 4.017885 2.883546 2.122026 1.075936 12 H 4.027108 4.999822 4.126900 1.076049 2.129034 13 H 3.466781 4.200138 4.019733 1.074083 2.127584 14 C 2.020167 2.456453 2.395319 2.411961 1.388597 15 H 2.457183 2.618070 2.563138 3.379625 2.131675 16 H 2.395180 2.562683 3.113073 2.699329 2.125401 11 12 13 14 15 11 H 0.000000 12 H 2.435536 0.000000 13 H 3.056082 1.801241 0.000000 14 C 2.119991 3.376986 2.708637 0.000000 15 H 2.440559 4.251879 3.757880 1.075876 0.000000 16 H 3.055790 3.752094 2.553187 1.074092 1.801582 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 0.982254 -1.206818 -0.242072 2 6 0 1.412518 0.007992 0.278329 3 1 0 1.803153 0.023000 1.280661 4 1 0 1.304149 -2.118737 0.229569 5 1 0 0.840951 -1.294330 -1.303538 6 6 0 0.971197 1.204600 -0.271007 7 1 0 1.295196 2.134673 0.161869 8 1 0 0.804578 1.254355 -1.331369 9 6 0 -0.979360 -1.209444 0.242396 10 6 0 -1.411648 0.004258 -0.278204 11 1 0 -1.800104 0.018239 -1.281470 12 1 0 -1.299162 -2.121279 -0.231063 13 1 0 -0.838612 -1.298210 1.303511 14 6 0 -0.974812 1.202340 0.271321 15 1 0 -1.302520 2.130068 -0.163921 16 1 0 -0.808523 1.254650 1.331173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920694 4.0348733 2.4731171 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 231.7934207661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619253520 A.U. after 12 cycles Convg = 0.5188D-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 -0.000026843 0.000268603 0.000498366 2 6 0.000077993 -0.000354000 -0.000465470 3 1 -0.000067988 -0.000084226 -0.000002683 4 1 -0.000073753 -0.000043964 0.000034700 5 1 0.000120218 0.000044589 -0.000024972 6 6 -0.000177919 0.000007030 0.000469189 7 1 0.000031884 -0.000168467 -0.000411192 8 1 0.000008675 0.000368899 -0.000195223 9 6 -0.000109540 0.000031326 -0.000139406 10 6 0.000092698 -0.000275550 0.000323612 11 1 0.000157314 -0.000074585 -0.000052601 12 1 0.000022465 -0.000060732 -0.000153869 13 1 -0.000067527 0.000115471 -0.000185098 14 6 0.000052764 0.000028998 0.000128066 15 1 -0.000143274 -0.000078114 0.000246135 16 1 0.000102833 0.000274722 -0.000069553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000498366 RMS 0.000197069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144814 RMS 0.000045661 Search for a saddle point. Step number 12 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 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02271 0.00152 0.00598 0.00683 0.00756 Eigenvalues --- 0.00807 0.00884 0.00940 0.01075 0.01201 Eigenvalues --- 0.01211 0.01234 0.01260 0.01389 0.01475 Eigenvalues --- 0.01525 0.01605 0.01854 0.01964 0.02366 Eigenvalues --- 0.03079 0.03395 0.03642 0.04490 0.05547 Eigenvalues --- 0.06042 0.06094 0.07673 0.18566 0.23512 Eigenvalues --- 0.23690 0.26505 0.26696 0.28245 0.28656 Eigenvalues --- 0.29170 0.31549 0.31832 0.32003 0.33826 Eigenvalues --- 0.39032 0.39075 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.31231 0.30392 0.19884 -0.19707 -0.18904 R22 R7 R23 R26 R16 1 0.18777 -0.13747 0.13543 0.12712 -0.12358 RFO step: Lambda0=2.159324641D-08 Lambda=-1.49103453D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312013 RMS(Int)= 0.00023902 Iteration 2 RMS(Cart)= 0.00012329 RMS(Int)= 0.00012917 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62645 -0.00005 0.00000 -0.00170 -0.00146 2.62499 R2 2.03324 0.00005 0.00000 0.00030 0.00034 2.03358 R3 2.03032 -0.00005 0.00000 -0.00120 -0.00117 2.02916 R4 3.81830 -0.00002 0.00000 -0.00096 -0.00097 3.81733 R5 5.07024 0.00000 0.00000 -0.01030 -0.01047 5.05976 R6 4.64474 -0.00001 0.00000 -0.00457 -0.00447 4.64027 R7 4.51670 0.00002 0.00000 0.00669 0.00677 4.52346 R8 2.03309 0.00001 0.00000 -0.00010 -0.00010 2.03299 R9 2.62421 0.00005 0.00000 0.00186 0.00214 2.62635 R10 5.07226 -0.00002 0.00000 -0.01368 -0.01384 5.05842 R11 5.43954 0.00010 0.00000 0.00413 0.00409 5.44363 R12 5.28608 -0.00006 0.00000 -0.03553 -0.03562 5.25046 R13 5.04449 0.00005 0.00000 0.01372 0.01348 5.05797 R14 5.20813 0.00010 0.00000 0.04455 0.04446 5.25259 R15 4.64480 -0.00001 0.00000 -0.00051 -0.00043 4.64438 R16 4.51587 -0.00004 0.00000 0.00155 0.00163 4.51750 R17 5.28172 -0.00004 0.00000 -0.03368 -0.03377 5.24795 R18 2.03301 0.00002 0.00000 0.00038 0.00049 2.03350 R19 2.03056 -0.00003 0.00000 -0.00157 -0.00148 2.02908 R20 5.04200 0.00006 0.00000 0.01910 0.01886 5.06086 R21 3.81756 0.00000 0.00000 -0.00092 -0.00100 3.81657 R22 4.64340 -0.00002 0.00000 -0.00523 -0.00517 4.63824 R23 4.52623 0.00003 0.00000 -0.00288 -0.00283 4.52340 R24 4.64202 0.00002 0.00000 0.00527 0.00536 4.64738 R25 5.20398 0.00011 0.00000 0.04449 0.04442 5.24839 R26 4.52650 -0.00007 0.00000 -0.01308 -0.01304 4.51346 R27 2.62595 0.00005 0.00000 -0.00029 -0.00006 2.62589 R28 2.03344 0.00000 0.00000 -0.00027 -0.00022 2.03322 R29 2.02972 0.00006 0.00000 0.00063 0.00067 2.03039 R30 2.03322 -0.00004 0.00000 -0.00043 -0.00043 2.03279 R31 2.62407 0.00005 0.00000 0.00256 0.00286 2.62692 R32 2.03311 0.00002 0.00000 0.00013 0.00021 2.03332 R33 2.02974 0.00012 0.00000 0.00104 0.00113 2.03087 A1 2.07608 -0.00007 0.00000 -0.00128 -0.00130 2.07478 A2 2.07354 0.00008 0.00000 0.00344 0.00350 2.07704 A3 2.22795 0.00002 0.00000 -0.00434 -0.00476 2.22319 A4 1.98601 -0.00001 0.00000 0.00042 0.00041 1.98642 A5 2.28551 0.00000 0.00000 0.00302 0.00290 2.28842 A6 1.53118 -0.00001 0.00000 -0.01041 -0.01030 1.52089 A7 1.48273 -0.00002 0.00000 0.01075 0.01085 1.49358 A8 1.42230 -0.00001 0.00000 0.01143 0.01156 1.43386 A9 2.13597 0.00001 0.00000 0.00350 0.00332 2.13928 A10 0.84975 0.00000 0.00000 0.00212 0.00218 0.85193 A11 0.85826 0.00003 0.00000 0.00058 0.00066 0.85892 A12 0.76085 0.00001 0.00000 -0.00005 -0.00005 0.76079 A13 2.06398 0.00003 0.00000 -0.00101 -0.00095 2.06303 A14 2.10211 -0.00007 0.00000 0.00148 0.00130 2.10340 A15 1.68426 -0.00003 0.00000 -0.00509 -0.00522 1.67904 A16 1.86390 0.00003 0.00000 0.00223 0.00200 1.86590 A17 2.06226 0.00005 0.00000 0.00018 0.00026 2.06252 A18 1.92022 0.00000 0.00000 -0.00931 -0.00933 1.91089 A19 2.13694 0.00003 0.00000 0.00234 0.00227 2.13921 A20 1.52805 -0.00002 0.00000 -0.01152 -0.01145 1.51660 A21 1.89750 0.00004 0.00000 0.01341 0.01336 1.91086 A22 1.50113 0.00002 0.00000 0.01538 0.01543 1.51656 A23 1.67332 -0.00001 0.00000 0.00606 0.00588 1.67919 A24 1.86669 0.00000 0.00000 -0.00106 -0.00136 1.86534 A25 0.93471 0.00000 0.00000 -0.00004 0.00004 0.93475 A26 1.03810 0.00003 0.00000 -0.00073 -0.00066 1.03744 A27 0.76797 0.00002 0.00000 0.00192 0.00196 0.76993 A28 0.77241 0.00003 0.00000 -0.00203 -0.00196 0.77045 A29 1.03581 0.00002 0.00000 0.00100 0.00105 1.03686 A30 0.95534 0.00003 0.00000 0.00037 0.00042 0.95577 A31 2.08297 -0.00009 0.00000 -0.01048 -0.01047 2.07250 A32 2.07094 0.00014 0.00000 0.00902 0.00912 2.08006 A33 2.21602 0.00002 0.00000 0.00755 0.00709 2.22311 A34 1.98639 -0.00005 0.00000 -0.00060 -0.00064 1.98575 A35 2.29027 0.00001 0.00000 0.00075 0.00040 2.29066 A36 1.50628 0.00004 0.00000 0.01743 0.01769 1.52397 A37 1.50732 -0.00007 0.00000 -0.01351 -0.01328 1.49404 A38 1.45260 -0.00009 0.00000 -0.02227 -0.02211 1.43049 A39 2.14589 -0.00001 0.00000 -0.00833 -0.00881 2.13708 A40 0.85418 0.00000 0.00000 -0.00221 -0.00213 0.85204 A41 0.86006 0.00005 0.00000 -0.00064 -0.00052 0.85954 A42 0.76036 0.00002 0.00000 0.00045 0.00046 0.76083 A43 0.84995 -0.00002 0.00000 0.00096 0.00102 0.85097 A44 0.85790 0.00001 0.00000 0.00191 0.00199 0.85990 A45 2.28509 -0.00001 0.00000 0.00120 0.00102 2.28610 A46 0.76093 0.00000 0.00000 -0.00014 -0.00015 0.76078 A47 2.22708 0.00001 0.00000 -0.00374 -0.00410 2.22298 A48 1.53111 0.00000 0.00000 -0.01227 -0.01213 1.51898 A49 1.42310 0.00000 0.00000 0.01386 0.01396 1.43706 A50 1.48233 0.00000 0.00000 0.00862 0.00875 1.49107 A51 2.13691 -0.00001 0.00000 0.00618 0.00600 2.14290 A52 2.07468 -0.00003 0.00000 0.00274 0.00273 2.07741 A53 2.07495 0.00003 0.00000 -0.00102 -0.00096 2.07399 A54 1.98624 0.00001 0.00000 -0.00008 -0.00009 1.98615 A55 0.93502 -0.00003 0.00000 -0.00039 -0.00032 0.93470 A56 1.03794 0.00001 0.00000 0.00158 0.00161 1.03955 A57 1.91830 0.00001 0.00000 -0.00848 -0.00850 1.90980 A58 1.67442 -0.00003 0.00000 0.00361 0.00344 1.67786 A59 0.76813 0.00000 0.00000 0.00227 0.00232 0.77045 A60 0.77239 0.00002 0.00000 -0.00109 -0.00103 0.77136 A61 2.13471 0.00004 0.00000 0.00286 0.00279 2.13749 A62 1.03588 -0.00001 0.00000 0.00241 0.00247 1.03835 A63 0.95453 0.00004 0.00000 0.00529 0.00532 0.95985 A64 1.52572 0.00002 0.00000 -0.01021 -0.01017 1.51556 A65 1.86764 -0.00003 0.00000 -0.00166 -0.00187 1.86577 A66 1.68515 -0.00004 0.00000 -0.00669 -0.00683 1.67831 A67 1.89558 0.00004 0.00000 0.01426 0.01421 1.90980 A68 1.86440 0.00001 0.00000 0.00343 0.00309 1.86750 A69 1.49879 0.00005 0.00000 0.01667 0.01678 1.51556 A70 2.06349 0.00002 0.00000 0.00007 0.00012 2.06361 A71 2.10303 -0.00005 0.00000 -0.00172 -0.00190 2.10113 A72 2.06165 0.00003 0.00000 0.00171 0.00180 2.06345 A73 0.85461 -0.00002 0.00000 -0.00425 -0.00416 0.85045 A74 0.85941 0.00004 0.00000 0.00180 0.00191 0.86132 A75 2.29065 -0.00001 0.00000 -0.00483 -0.00504 2.28562 A76 0.76044 -0.00001 0.00000 0.00017 0.00017 0.76061 A77 2.21498 0.00001 0.00000 0.00853 0.00796 2.22295 A78 1.50692 0.00003 0.00000 0.01245 0.01267 1.51960 A79 1.45294 -0.00008 0.00000 -0.01719 -0.01695 1.43599 A80 1.50762 -0.00008 0.00000 -0.01922 -0.01905 1.48857 A81 2.14618 -0.00003 0.00000 -0.00240 -0.00291 2.14327 A82 2.08068 -0.00004 0.00000 -0.00378 -0.00381 2.07687 A83 2.07284 0.00008 0.00000 0.00272 0.00280 2.07564 A84 1.98706 -0.00003 0.00000 -0.00194 -0.00197 1.98508 D1 -0.30855 0.00000 0.00000 -0.00609 -0.00608 -0.31462 D2 -3.09414 -0.00003 0.00000 -0.00815 -0.00802 -3.10216 D3 -2.32156 -0.00004 0.00000 -0.01846 -0.01832 -2.33988 D4 -1.95909 -0.00005 0.00000 -0.02525 -0.02521 -1.98430 D5 -2.85892 0.00001 0.00000 -0.01090 -0.01096 -2.86989 D6 0.63867 -0.00002 0.00000 -0.01296 -0.01291 0.62576 D7 1.41124 -0.00003 0.00000 -0.02326 -0.02320 1.38804 D8 1.77371 -0.00004 0.00000 -0.03006 -0.03009 1.74363 D9 1.64088 -0.00007 0.00000 -0.02752 -0.02753 1.61335 D10 -1.14471 -0.00010 0.00000 -0.02958 -0.02947 -1.17419 D11 -0.37214 -0.00011 0.00000 -0.03989 -0.03977 -0.41191 D12 -0.00967 -0.00011 0.00000 -0.04668 -0.04666 -0.05632 D13 2.54320 -0.00001 0.00000 0.00400 0.00408 2.54728 D14 3.00559 -0.00004 0.00000 -0.00082 -0.00073 3.00486 D15 -2.01406 0.00003 0.00000 0.02784 0.02785 -1.98622 D16 2.12584 0.00001 0.00000 0.02715 0.02716 2.15301 D17 3.13038 -0.00004 0.00000 -0.03172 -0.03172 3.09865 D18 -2.69042 -0.00007 0.00000 -0.03654 -0.03654 -2.72695 D19 -1.42688 0.00000 0.00000 -0.00788 -0.00796 -1.43484 D20 2.71302 -0.00002 0.00000 -0.00857 -0.00864 2.70438 D21 2.10048 -0.00004 0.00000 -0.03034 -0.03027 2.07021 D22 2.56287 -0.00007 0.00000 -0.03516 -0.03508 2.52779 D23 -2.45678 -0.00001 0.00000 -0.00650 -0.00650 -2.46328 D24 1.68313 -0.00003 0.00000 -0.00719 -0.00718 1.67594 D25 3.11391 0.00000 0.00000 -0.01029 -0.01046 3.10345 D26 -0.61024 0.00000 0.00000 -0.01423 -0.01433 -0.62457 D27 1.20616 0.00001 0.00000 -0.03283 -0.03301 1.17315 D28 0.32797 -0.00003 0.00000 -0.01212 -0.01217 0.31581 D29 2.88701 -0.00003 0.00000 -0.01605 -0.01603 2.87098 D30 -1.57977 -0.00002 0.00000 -0.03465 -0.03472 -1.61449 D31 2.36043 -0.00002 0.00000 -0.01925 -0.01942 2.34101 D32 -1.36372 -0.00002 0.00000 -0.02319 -0.02328 -1.38701 D33 0.45268 -0.00001 0.00000 -0.04179 -0.04197 0.41071 D34 2.01151 -0.00003 0.00000 -0.02640 -0.02648 1.98503 D35 -1.71264 -0.00004 0.00000 -0.03034 -0.03034 -1.74298 D36 0.10377 -0.00002 0.00000 -0.04893 -0.04903 0.05474 D37 -1.42673 0.00001 0.00000 -0.00576 -0.00584 -1.43256 D38 -2.45682 0.00000 0.00000 -0.00413 -0.00413 -2.46095 D39 -2.01549 0.00005 0.00000 0.03381 0.03380 -1.98169 D40 2.71236 -0.00004 0.00000 -0.00567 -0.00570 2.70666 D41 1.68227 -0.00004 0.00000 -0.00404 -0.00400 1.67827 D42 2.12360 0.00000 0.00000 0.03390 0.03393 2.15753 D43 3.12950 -0.00004 0.00000 -0.02919 -0.02917 3.10033 D44 2.09942 -0.00005 0.00000 -0.02756 -0.02747 2.07194 D45 2.54075 0.00000 0.00000 0.01038 0.01046 2.55120 D46 -2.69198 -0.00004 0.00000 -0.03205 -0.03206 -2.72404 D47 2.56112 -0.00004 0.00000 -0.03042 -0.03036 2.53076 D48 3.00245 0.00001 0.00000 0.00752 0.00757 3.01002 D49 -2.42301 0.00002 0.00000 0.00471 0.00473 -2.41829 D50 2.41940 -0.00003 0.00000 -0.00322 -0.00315 2.41625 D51 3.10969 0.00006 0.00000 0.03183 0.03185 3.14154 D52 -1.67196 -0.00004 0.00000 -0.02529 -0.02531 -1.69727 D53 -3.11273 -0.00009 0.00000 -0.03323 -0.03319 3.13727 D54 -2.42244 0.00000 0.00000 0.00182 0.00182 -2.42062 D55 -3.11425 -0.00005 0.00000 -0.02604 -0.02603 -3.14028 D56 1.72817 -0.00010 0.00000 -0.03398 -0.03392 1.69425 D57 2.41846 0.00000 0.00000 0.00107 0.00109 2.41955 D58 0.92405 -0.00007 0.00000 -0.02255 -0.02252 0.90153 D59 -2.69348 0.00002 0.00000 -0.01368 -0.01361 -2.70710 D60 -1.66708 -0.00001 0.00000 -0.01230 -0.01234 -1.67942 D61 -2.18950 0.00009 0.00000 0.03363 0.03353 -2.15597 D62 1.44643 -0.00001 0.00000 -0.01487 -0.01478 1.43164 D63 2.47283 -0.00004 0.00000 -0.01349 -0.01351 2.45932 D64 1.95041 0.00006 0.00000 0.03244 0.03236 1.98277 D65 -3.06550 -0.00004 0.00000 -0.03578 -0.03569 -3.10119 D66 -2.03909 -0.00007 0.00000 -0.03439 -0.03442 -2.07351 D67 -2.56151 0.00003 0.00000 0.01154 0.01145 -2.55006 D68 2.76118 -0.00006 0.00000 -0.03837 -0.03828 2.72289 D69 -2.49560 -0.00008 0.00000 -0.03699 -0.03701 -2.53262 D70 -3.01803 0.00002 0.00000 0.00894 0.00886 -3.00916 D71 2.00543 0.00001 0.00000 0.02304 0.02302 2.02845 D72 -2.56519 0.00009 0.00000 0.02092 0.02089 -2.54430 D73 -3.02223 0.00010 0.00000 0.01971 0.01970 -3.00253 D74 -2.19293 0.00012 0.00000 0.04337 0.04330 -2.14963 D75 1.94778 0.00011 0.00000 0.04143 0.04141 1.98919 D76 -3.06666 -0.00004 0.00000 -0.03279 -0.03277 -3.09943 D77 2.75948 -0.00003 0.00000 -0.03401 -0.03396 2.72552 D78 -2.69441 0.00000 0.00000 -0.01035 -0.01036 -2.70476 D79 1.44630 -0.00002 0.00000 -0.01228 -0.01224 1.43405 D80 -2.04048 -0.00003 0.00000 -0.03079 -0.03084 -2.07131 D81 -2.49752 -0.00003 0.00000 -0.03200 -0.03203 -2.52954 D82 -1.66822 0.00000 0.00000 -0.00834 -0.00843 -1.67665 D83 2.47249 -0.00002 0.00000 -0.01028 -0.01031 2.46217 D84 2.05756 -0.00006 0.00000 -0.02985 -0.02982 2.02774 D85 0.87787 0.00010 0.00000 0.02879 0.02879 0.90665 D86 -0.37330 -0.00005 0.00000 -0.03841 -0.03828 -0.41157 D87 -0.01006 -0.00009 0.00000 -0.04738 -0.04738 -0.05744 D88 1.63781 -0.00002 0.00000 -0.02565 -0.02564 1.61217 D89 -1.14713 -0.00002 0.00000 -0.02619 -0.02608 -1.17320 D90 -2.32037 -0.00001 0.00000 -0.01893 -0.01877 -2.33913 D91 -1.95713 -0.00006 0.00000 -0.02789 -0.02787 -1.98500 D92 -0.30926 0.00002 0.00000 -0.00617 -0.00613 -0.31539 D93 -3.09420 0.00002 0.00000 -0.00671 -0.00657 -3.10077 D94 1.41191 -0.00002 0.00000 -0.02186 -0.02179 1.39012 D95 1.77514 -0.00007 0.00000 -0.03083 -0.03089 1.74425 D96 -2.86017 0.00001 0.00000 -0.00910 -0.00916 -2.86932 D97 0.63808 0.00000 0.00000 -0.00964 -0.00959 0.62849 D98 0.45407 -0.00006 0.00000 -0.04385 -0.04397 0.41010 D99 2.35963 -0.00005 0.00000 -0.02146 -0.02160 2.33803 D100 -1.36378 -0.00003 0.00000 -0.02765 -0.02773 -1.39150 D101 0.10452 -0.00005 0.00000 -0.04918 -0.04924 0.05528 D102 2.01007 -0.00003 0.00000 -0.02679 -0.02687 1.98320 D103 -1.71333 -0.00002 0.00000 -0.03298 -0.03300 -1.74633 D104 1.20874 -0.00007 0.00000 -0.03648 -0.03661 1.17212 D105 3.11429 -0.00005 0.00000 -0.01410 -0.01424 3.10005 D106 -0.60911 -0.00004 0.00000 -0.02028 -0.02037 -0.62948 D107 -1.57657 -0.00007 0.00000 -0.03670 -0.03671 -1.61328 D108 0.32899 -0.00005 0.00000 -0.01431 -0.01434 0.31464 D109 2.88877 -0.00004 0.00000 -0.02050 -0.02047 2.86829 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.073994 0.001800 NO RMS Displacement 0.013118 0.001200 NO Predicted change in Energy=-8.091927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111880 -0.486529 -2.426661 2 6 0 -0.381413 0.722796 -3.054705 3 1 0 -0.459232 0.732227 -4.127659 4 1 0 -0.277348 -1.401597 -2.968246 5 1 0 -0.277910 -0.572466 -1.369278 6 6 0 -0.135913 1.926065 -2.403997 7 1 0 -0.321634 2.846207 -2.930116 8 1 0 -0.301438 1.991855 -1.345130 9 6 0 1.906024 -0.467172 -2.335776 10 6 0 2.151953 0.734917 -1.683564 11 1 0 2.227920 0.725512 -0.610583 12 1 0 2.087496 -1.390671 -1.814386 13 1 0 2.076916 -0.526425 -3.394880 14 6 0 1.881590 1.944530 -2.312963 15 1 0 2.044048 2.861079 -1.773254 16 1 0 2.051418 2.029447 -3.370749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389084 0.000000 3 H 2.121181 1.075813 0.000000 4 H 1.076124 2.128696 2.435266 0.000000 5 H 1.073783 2.128163 3.056757 1.801154 0.000000 6 C 2.412820 1.389802 2.121508 3.378123 2.708037 7 H 3.377068 2.127903 2.433507 4.248206 3.758384 8 H 2.710725 2.130623 3.058436 3.761728 2.564543 9 C 2.020042 2.676798 3.200599 2.457698 2.390559 10 C 2.677510 2.880646 3.576575 3.480891 2.777096 11 H 3.200288 3.575243 4.426132 4.044692 2.922251 12 H 2.455526 3.478598 4.042740 2.631349 2.542189 13 H 2.393713 2.778426 2.924588 2.547645 3.106507 14 C 3.145933 2.676565 3.200351 4.035712 3.448079 15 H 4.035027 3.478108 4.042480 4.998729 4.164603 16 H 3.449825 2.779548 2.925586 4.166200 4.025122 6 7 8 9 10 6 C 0.000000 7 H 1.076083 0.000000 8 H 1.073744 1.800696 0.000000 9 C 3.146703 4.036605 3.449794 0.000000 10 C 2.678094 3.482825 2.777329 1.389561 0.000000 11 H 3.200838 4.046950 2.922471 2.121886 1.075708 12 H 4.036326 4.999989 4.167576 1.075932 2.130585 13 H 3.448647 4.164576 4.024894 1.074437 2.127255 14 C 2.019640 2.459288 2.388421 2.411933 1.390108 15 H 2.454449 2.633439 2.537744 3.378274 2.130787 16 H 2.393682 2.548064 3.104912 2.706550 2.128969 11 12 13 14 15 11 H 0.000000 12 H 2.438665 0.000000 13 H 3.056543 1.801386 0.000000 14 C 2.122274 3.378541 2.704499 0.000000 15 H 2.438495 4.252171 3.755787 1.075985 0.000000 16 H 3.057763 3.757762 2.556114 1.074692 1.801016 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 0.971728 -1.210247 -0.257159 2 6 0 1.412983 -0.006125 0.276637 3 1 0 1.806769 -0.007726 1.277788 4 1 0 1.293300 -2.130056 0.199554 5 1 0 0.815558 -1.283847 -1.316972 6 6 0 0.981780 1.202552 -0.256948 7 1 0 1.313408 2.118102 0.201031 8 1 0 0.824300 1.280680 -1.316204 9 6 0 -0.981729 -1.202044 0.257143 10 6 0 -1.413786 0.005466 -0.277764 11 1 0 -1.805813 0.007104 -1.279492 12 1 0 -1.307885 -2.120976 -0.197628 13 1 0 -0.829318 -1.273671 1.318300 14 6 0 -0.971337 1.209866 0.257082 15 1 0 -1.289481 2.131155 -0.198719 16 1 0 -0.818670 1.282420 1.318398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902775 4.0326288 2.4710702 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 231.7341847037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619313199 A.U. after 11 cycles Convg = 0.7266D-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 -0.000014283 -0.000309185 -0.000664589 2 6 0.000115485 0.000242754 0.000965147 3 1 -0.000022806 0.000026670 0.000031488 4 1 0.000106630 -0.000068548 0.000146968 5 1 -0.000133778 0.000147708 0.000274691 6 6 0.000228917 0.000064749 -0.001058397 7 1 0.000251589 0.000211879 0.000189599 8 1 -0.000396538 -0.000441467 0.000243212 9 6 0.000386526 0.000109199 0.000041760 10 6 -0.000546527 0.000238779 -0.000768036 11 1 -0.000059136 0.000018088 0.000069889 12 1 0.000091487 -0.000028754 0.000044457 13 1 -0.000199299 -0.000006159 0.000105639 14 6 0.000174902 0.000010345 0.000025263 15 1 0.000161955 0.000001246 0.000057210 16 1 -0.000145123 -0.000217304 0.000295699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058397 RMS 0.000317036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281309 RMS 0.000067132 Search for a saddle point. Step number 13 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 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02272 0.00163 0.00428 0.00623 0.00763 Eigenvalues --- 0.00807 0.00878 0.00942 0.01076 0.01205 Eigenvalues --- 0.01235 0.01257 0.01295 0.01385 0.01519 Eigenvalues --- 0.01571 0.01793 0.01912 0.01982 0.02404 Eigenvalues --- 0.03087 0.03395 0.03642 0.04491 0.05565 Eigenvalues --- 0.06055 0.06194 0.07821 0.18606 0.23516 Eigenvalues --- 0.23747 0.26534 0.26671 0.28240 0.28647 Eigenvalues --- 0.29183 0.31549 0.31843 0.31990 0.33830 Eigenvalues --- 0.39033 0.39077 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.31319 0.30315 0.19808 -0.19779 -0.18997 R22 R7 R23 R26 R16 1 0.18645 -0.13740 0.13585 0.12739 -0.12397 RFO step: Lambda0=2.259684496D-08 Lambda=-1.85955371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135692 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62499 0.00010 0.00000 0.00037 0.00036 2.62535 R2 2.03358 -0.00005 0.00000 -0.00024 -0.00024 2.03334 R3 2.02916 0.00012 0.00000 0.00085 0.00086 2.03001 R4 3.81733 0.00004 0.00000 0.00070 0.00070 3.81802 R5 5.05976 -0.00004 0.00000 -0.00137 -0.00137 5.05839 R6 4.64027 0.00005 0.00000 0.00300 0.00300 4.64327 R7 4.52346 -0.00006 0.00000 -0.00282 -0.00282 4.52064 R8 2.03299 -0.00003 0.00000 0.00007 0.00007 2.03306 R9 2.62635 -0.00011 0.00000 -0.00100 -0.00100 2.62534 R10 5.05842 -0.00001 0.00000 0.00001 0.00001 5.05842 R11 5.44363 -0.00021 0.00000 -0.00311 -0.00311 5.44052 R12 5.25046 -0.00003 0.00000 -0.00265 -0.00264 5.24782 R13 5.05797 -0.00005 0.00000 0.00042 0.00042 5.05840 R14 5.25259 -0.00011 0.00000 -0.00489 -0.00489 5.24769 R15 4.64438 0.00001 0.00000 -0.00109 -0.00109 4.64329 R16 4.51750 0.00012 0.00000 0.00309 0.00309 4.52059 R17 5.24795 -0.00001 0.00000 -0.00018 -0.00018 5.24777 R18 2.03350 0.00003 0.00000 -0.00016 -0.00016 2.03334 R19 2.02908 0.00008 0.00000 0.00093 0.00094 2.03002 R20 5.06086 -0.00011 0.00000 -0.00264 -0.00264 5.05822 R21 3.81657 0.00003 0.00000 0.00147 0.00146 3.81803 R22 4.63824 0.00008 0.00000 0.00513 0.00512 4.64336 R23 4.52340 -0.00010 0.00000 -0.00267 -0.00267 4.52073 R24 4.64738 -0.00003 0.00000 -0.00414 -0.00414 4.64324 R25 5.24839 -0.00008 0.00000 -0.00090 -0.00090 5.24749 R26 4.51346 0.00018 0.00000 0.00728 0.00728 4.52074 R27 2.62589 -0.00010 0.00000 -0.00054 -0.00054 2.62535 R28 2.03322 0.00003 0.00000 0.00012 0.00012 2.03334 R29 2.03039 -0.00008 0.00000 -0.00037 -0.00037 2.03002 R30 2.03279 0.00007 0.00000 0.00027 0.00027 2.03306 R31 2.62692 -0.00021 0.00000 -0.00163 -0.00163 2.62530 R32 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R33 2.03087 -0.00021 0.00000 -0.00087 -0.00086 2.03001 A1 2.07478 0.00013 0.00000 0.00221 0.00221 2.07698 A2 2.07704 -0.00014 0.00000 -0.00222 -0.00222 2.07482 A3 2.22319 -0.00006 0.00000 -0.00086 -0.00086 2.22233 A4 1.98642 0.00003 0.00000 0.00010 0.00010 1.98651 A5 2.28842 -0.00002 0.00000 -0.00080 -0.00080 2.28762 A6 1.52089 -0.00002 0.00000 -0.00096 -0.00096 1.51993 A7 1.49358 0.00002 0.00000 -0.00073 -0.00073 1.49285 A8 1.43386 0.00005 0.00000 0.00167 0.00167 1.43553 A9 2.13928 0.00001 0.00000 0.00158 0.00158 2.14086 A10 0.85193 0.00000 0.00000 -0.00026 -0.00026 0.85167 A11 0.85892 -0.00003 0.00000 0.00040 0.00040 0.85932 A12 0.76079 -0.00001 0.00000 -0.00001 -0.00001 0.76078 A13 2.06303 -0.00005 0.00000 -0.00023 -0.00023 2.06279 A14 2.10340 0.00012 0.00000 -0.00020 -0.00020 2.10321 A15 1.67904 0.00003 0.00000 0.00041 0.00041 1.67945 A16 1.86590 -0.00004 0.00000 0.00049 0.00049 1.86639 A17 2.06252 -0.00008 0.00000 0.00027 0.00027 2.06279 A18 1.91089 -0.00002 0.00000 -0.00116 -0.00116 1.90973 A19 2.13921 -0.00004 0.00000 -0.00148 -0.00148 2.13773 A20 1.51660 -0.00001 0.00000 -0.00128 -0.00128 1.51532 A21 1.91086 -0.00002 0.00000 -0.00121 -0.00121 1.90965 A22 1.51656 0.00001 0.00000 -0.00132 -0.00132 1.51524 A23 1.67919 0.00003 0.00000 0.00020 0.00020 1.67940 A24 1.86534 0.00001 0.00000 0.00105 0.00105 1.86639 A25 0.93475 -0.00002 0.00000 0.00014 0.00014 0.93489 A26 1.03744 -0.00007 0.00000 0.00019 0.00019 1.03763 A27 0.76993 -0.00001 0.00000 0.00047 0.00047 0.77040 A28 0.77045 -0.00008 0.00000 -0.00005 -0.00005 0.77040 A29 1.03686 -0.00002 0.00000 0.00076 0.00076 1.03763 A30 0.95577 -0.00005 0.00000 0.00080 0.00080 0.95656 A31 2.07250 0.00016 0.00000 0.00452 0.00453 2.07702 A32 2.08006 -0.00028 0.00000 -0.00532 -0.00532 2.07474 A33 2.22311 -0.00002 0.00000 -0.00080 -0.00080 2.22231 A34 1.98575 0.00011 0.00000 0.00079 0.00079 1.98654 A35 2.29066 -0.00008 0.00000 -0.00305 -0.00305 2.28761 A36 1.52397 -0.00007 0.00000 -0.00414 -0.00414 1.51983 A37 1.49404 0.00004 0.00000 -0.00113 -0.00112 1.49292 A38 1.43049 0.00014 0.00000 0.00521 0.00521 1.43570 A39 2.13708 0.00004 0.00000 0.00387 0.00386 2.14095 A40 0.85204 -0.00003 0.00000 -0.00037 -0.00037 0.85167 A41 0.85954 -0.00010 0.00000 -0.00022 -0.00022 0.85932 A42 0.76083 -0.00003 0.00000 -0.00006 -0.00006 0.76076 A43 0.85097 0.00004 0.00000 0.00069 0.00069 0.85166 A44 0.85990 0.00000 0.00000 -0.00058 -0.00058 0.85932 A45 2.28610 0.00003 0.00000 0.00151 0.00151 2.28761 A46 0.76078 0.00001 0.00000 0.00000 0.00000 0.76078 A47 2.22298 -0.00002 0.00000 -0.00067 -0.00067 2.22232 A48 1.51898 -0.00002 0.00000 0.00094 0.00094 1.51992 A49 1.43706 -0.00001 0.00000 -0.00151 -0.00151 1.43555 A50 1.49107 0.00003 0.00000 0.00177 0.00177 1.49284 A51 2.14290 -0.00001 0.00000 -0.00201 -0.00201 2.14089 A52 2.07741 0.00006 0.00000 -0.00040 -0.00040 2.07702 A53 2.07399 -0.00002 0.00000 0.00081 0.00081 2.07480 A54 1.98615 -0.00002 0.00000 0.00036 0.00036 1.98651 A55 0.93470 0.00005 0.00000 0.00022 0.00022 0.93492 A56 1.03955 -0.00004 0.00000 -0.00189 -0.00190 1.03765 A57 1.90980 -0.00003 0.00000 -0.00015 -0.00015 1.90965 A58 1.67786 0.00009 0.00000 0.00161 0.00161 1.67947 A59 0.77045 0.00002 0.00000 -0.00004 -0.00004 0.77041 A60 0.77136 -0.00005 0.00000 -0.00095 -0.00095 0.77041 A61 2.13749 -0.00004 0.00000 0.00014 0.00014 2.13764 A62 1.03835 0.00003 0.00000 -0.00067 -0.00067 1.03768 A63 0.95985 -0.00008 0.00000 -0.00324 -0.00324 0.95661 A64 1.51556 -0.00006 0.00000 -0.00032 -0.00031 1.51524 A65 1.86577 0.00007 0.00000 0.00072 0.00072 1.86649 A66 1.67831 0.00007 0.00000 0.00116 0.00116 1.67948 A67 1.90980 -0.00001 0.00000 -0.00022 -0.00022 1.90958 A68 1.86750 -0.00001 0.00000 -0.00107 -0.00107 1.86642 A69 1.51556 -0.00003 0.00000 -0.00041 -0.00041 1.51515 A70 2.06361 -0.00005 0.00000 -0.00082 -0.00082 2.06280 A71 2.10113 0.00011 0.00000 0.00208 0.00208 2.10321 A72 2.06345 -0.00005 0.00000 -0.00066 -0.00066 2.06279 A73 0.85045 0.00003 0.00000 0.00122 0.00122 0.85168 A74 0.86132 -0.00009 0.00000 -0.00202 -0.00203 0.85929 A75 2.28562 0.00002 0.00000 0.00205 0.00205 2.28767 A76 0.76061 0.00004 0.00000 0.00017 0.00017 0.76079 A77 2.22295 0.00002 0.00000 -0.00069 -0.00069 2.22226 A78 1.51960 0.00000 0.00000 0.00029 0.00029 1.51989 A79 1.43599 0.00004 0.00000 -0.00032 -0.00031 1.43568 A80 1.48857 0.00012 0.00000 0.00442 0.00442 1.49299 A81 2.14327 0.00001 0.00000 -0.00231 -0.00233 2.14095 A82 2.07687 0.00004 0.00000 0.00013 0.00014 2.07701 A83 2.07564 -0.00012 0.00000 -0.00085 -0.00085 2.07479 A84 1.98508 0.00006 0.00000 0.00142 0.00143 1.98651 D1 -0.31462 0.00001 0.00000 -0.00078 -0.00078 -0.31541 D2 -3.10216 0.00005 0.00000 -0.00034 -0.00034 -3.10250 D3 -2.33988 0.00004 0.00000 0.00048 0.00048 -2.33940 D4 -1.98430 0.00004 0.00000 0.00059 0.00059 -1.98371 D5 -2.86989 -0.00004 0.00000 -0.00097 -0.00097 -2.87086 D6 0.62576 0.00000 0.00000 -0.00053 -0.00053 0.62523 D7 1.38804 -0.00001 0.00000 0.00030 0.00030 1.38833 D8 1.74363 -0.00002 0.00000 0.00040 0.00040 1.74402 D9 1.61335 0.00006 0.00000 -0.00075 -0.00075 1.61260 D10 -1.17419 0.00010 0.00000 -0.00031 -0.00031 -1.17450 D11 -0.41191 0.00008 0.00000 0.00052 0.00052 -0.41139 D12 -0.05632 0.00008 0.00000 0.00062 0.00062 -0.05570 D13 2.54728 0.00002 0.00000 0.00239 0.00239 2.54967 D14 3.00486 0.00008 0.00000 0.00370 0.00370 3.00855 D15 -1.98622 0.00004 0.00000 0.00227 0.00227 -1.98395 D16 2.15301 0.00006 0.00000 0.00227 0.00227 2.15528 D17 3.09865 -0.00001 0.00000 0.00082 0.00082 3.09947 D18 -2.72695 0.00005 0.00000 0.00213 0.00213 -2.72483 D19 -1.43484 0.00001 0.00000 0.00070 0.00070 -1.43415 D20 2.70438 0.00003 0.00000 0.00070 0.00070 2.70508 D21 2.07021 0.00000 0.00000 0.00091 0.00091 2.07113 D22 2.52779 0.00006 0.00000 0.00222 0.00222 2.53001 D23 -2.46328 0.00002 0.00000 0.00079 0.00079 -2.46249 D24 1.67594 0.00004 0.00000 0.00079 0.00079 1.67674 D25 3.10345 -0.00007 0.00000 -0.00087 -0.00088 3.10257 D26 -0.62457 -0.00006 0.00000 -0.00062 -0.00061 -0.62518 D27 1.17315 -0.00012 0.00000 0.00155 0.00155 1.17470 D28 0.31581 -0.00003 0.00000 -0.00033 -0.00033 0.31547 D29 2.87098 -0.00002 0.00000 -0.00008 -0.00007 2.87090 D30 -1.61449 -0.00008 0.00000 0.00209 0.00209 -1.61240 D31 2.34101 -0.00007 0.00000 -0.00149 -0.00149 2.33952 D32 -1.38701 -0.00006 0.00000 -0.00123 -0.00123 -1.38824 D33 0.41071 -0.00012 0.00000 0.00094 0.00094 0.41165 D34 1.98503 -0.00007 0.00000 -0.00116 -0.00116 1.98387 D35 -1.74298 -0.00006 0.00000 -0.00091 -0.00090 -1.74389 D36 0.05474 -0.00011 0.00000 0.00126 0.00126 0.05600 D37 -1.43256 -0.00003 0.00000 -0.00150 -0.00151 -1.43407 D38 -2.46095 -0.00002 0.00000 -0.00147 -0.00147 -2.46242 D39 -1.98169 -0.00002 0.00000 -0.00216 -0.00216 -1.98385 D40 2.70666 0.00005 0.00000 -0.00149 -0.00149 2.70517 D41 1.67827 0.00006 0.00000 -0.00146 -0.00146 1.67682 D42 2.15753 0.00006 0.00000 -0.00215 -0.00215 2.15539 D43 3.10033 -0.00001 0.00000 -0.00081 -0.00081 3.09952 D44 2.07194 0.00000 0.00000 -0.00077 -0.00077 2.07117 D45 2.55120 0.00000 0.00000 -0.00146 -0.00146 2.54974 D46 -2.72404 -0.00002 0.00000 -0.00075 -0.00076 -2.72480 D47 2.53076 -0.00002 0.00000 -0.00072 -0.00072 2.53004 D48 3.01002 -0.00002 0.00000 -0.00141 -0.00141 3.00861 D49 -2.41829 -0.00003 0.00000 -0.00128 -0.00128 -2.41956 D50 2.41625 0.00008 0.00000 0.00333 0.00333 2.41958 D51 3.14154 -0.00002 0.00000 -0.00006 -0.00006 3.14148 D52 -1.69727 0.00001 0.00000 -0.00020 -0.00020 -1.69746 D53 3.13727 0.00012 0.00000 0.00441 0.00441 -3.14151 D54 -2.42062 0.00002 0.00000 0.00102 0.00102 -2.41960 D55 -3.14028 0.00000 0.00000 -0.00116 -0.00117 -3.14145 D56 1.69425 0.00011 0.00000 0.00344 0.00344 1.69769 D57 2.41955 0.00001 0.00000 0.00005 0.00005 2.41960 D58 0.90153 0.00009 0.00000 0.00146 0.00146 0.90299 D59 -2.70710 -0.00008 0.00000 0.00199 0.00200 -2.70510 D60 -1.67942 0.00000 0.00000 0.00269 0.00269 -1.67673 D61 -2.15597 -0.00005 0.00000 0.00040 0.00040 -2.15557 D62 1.43164 -0.00003 0.00000 0.00249 0.00249 1.43413 D63 2.45932 0.00005 0.00000 0.00318 0.00318 2.46250 D64 1.98277 0.00000 0.00000 0.00089 0.00089 1.98366 D65 -3.10119 -0.00005 0.00000 0.00188 0.00188 -3.09931 D66 -2.07351 0.00004 0.00000 0.00257 0.00257 -2.07094 D67 -2.55006 -0.00002 0.00000 0.00028 0.00028 -2.54978 D68 2.72289 -0.00003 0.00000 0.00212 0.00212 2.72502 D69 -2.53262 0.00005 0.00000 0.00281 0.00281 -2.52980 D70 -3.00916 -0.00001 0.00000 0.00053 0.00053 -3.00864 D71 2.02845 0.00004 0.00000 0.00072 0.00072 2.02917 D72 -2.54430 -0.00013 0.00000 -0.00549 -0.00548 -2.54978 D73 -3.00253 -0.00015 0.00000 -0.00610 -0.00610 -3.00863 D74 -2.14963 -0.00013 0.00000 -0.00592 -0.00592 -2.15554 D75 1.98919 -0.00010 0.00000 -0.00550 -0.00549 1.98370 D76 -3.09943 -0.00006 0.00000 0.00016 0.00016 -3.09927 D77 2.72552 -0.00008 0.00000 -0.00045 -0.00045 2.72507 D78 -2.70476 -0.00005 0.00000 -0.00027 -0.00027 -2.70504 D79 1.43405 -0.00003 0.00000 0.00015 0.00015 1.43421 D80 -2.07131 -0.00003 0.00000 0.00037 0.00036 -2.07095 D81 -2.52954 -0.00006 0.00000 -0.00025 -0.00025 -2.52980 D82 -1.67665 -0.00003 0.00000 -0.00007 -0.00007 -1.67671 D83 2.46217 -0.00001 0.00000 0.00036 0.00035 2.46253 D84 2.02774 0.00000 0.00000 0.00165 0.00164 2.02938 D85 0.90665 -0.00013 0.00000 -0.00384 -0.00384 0.90281 D86 -0.41157 -0.00001 0.00000 0.00016 0.00016 -0.41142 D87 -0.05744 0.00006 0.00000 0.00173 0.00173 -0.05571 D88 1.61217 0.00000 0.00000 0.00034 0.00034 1.61251 D89 -1.17320 -0.00005 0.00000 -0.00140 -0.00140 -1.17460 D90 -2.33913 -0.00003 0.00000 -0.00030 -0.00029 -2.33943 D91 -1.98500 0.00004 0.00000 0.00128 0.00128 -1.98372 D92 -0.31539 -0.00002 0.00000 -0.00011 -0.00011 -0.31550 D93 -3.10077 -0.00006 0.00000 -0.00185 -0.00185 -3.10262 D94 1.39012 -0.00006 0.00000 -0.00181 -0.00181 1.38831 D95 1.74425 0.00002 0.00000 -0.00024 -0.00024 1.74401 D96 -2.86932 -0.00004 0.00000 -0.00163 -0.00163 -2.87095 D97 0.62849 -0.00009 0.00000 -0.00337 -0.00337 0.62512 D98 0.41010 -0.00002 0.00000 0.00158 0.00158 0.41169 D99 2.33803 0.00003 0.00000 0.00155 0.00156 2.33958 D100 -1.39150 0.00001 0.00000 0.00333 0.00332 -1.38818 D101 0.05528 -0.00007 0.00000 0.00076 0.00077 0.05604 D102 1.98320 -0.00002 0.00000 0.00074 0.00074 1.98394 D103 -1.74633 -0.00004 0.00000 0.00251 0.00251 -1.74382 D104 1.17212 0.00002 0.00000 0.00267 0.00267 1.17480 D105 3.10005 0.00007 0.00000 0.00264 0.00265 3.10270 D106 -0.62948 0.00005 0.00000 0.00442 0.00442 -0.62507 D107 -1.61328 -0.00003 0.00000 0.00096 0.00097 -1.61232 D108 0.31464 0.00002 0.00000 0.00094 0.00094 0.31558 D109 2.86829 0.00000 0.00000 0.00271 0.00271 2.87100 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.011002 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-9.294426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112042 -0.486392 -2.426972 2 6 0 -0.380939 0.723142 -3.055312 3 1 0 -0.457159 0.732473 -4.128419 4 1 0 -0.276491 -1.402572 -2.966734 5 1 0 -0.279536 -0.570020 -1.369175 6 6 0 -0.136134 1.925773 -2.404294 7 1 0 -0.318997 2.848496 -2.926708 8 1 0 -0.305053 1.986033 -1.345128 9 6 0 1.906220 -0.467046 -2.335855 10 6 0 2.150957 0.735642 -1.684913 11 1 0 2.227071 0.726408 -0.611797 12 1 0 2.089064 -1.389717 -1.813349 13 1 0 2.075180 -0.527445 -3.395006 14 6 0 1.882141 1.945101 -2.313366 15 1 0 2.046698 2.861341 -1.773743 16 1 0 2.049619 2.028561 -3.371179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 2.121239 1.075850 0.000000 4 H 1.075998 2.130121 2.437328 0.000000 5 H 1.074236 2.127348 3.056381 1.801484 0.000000 6 C 2.412392 1.389272 2.121233 3.378449 2.705738 7 H 3.378468 2.130143 2.437366 4.251470 3.756824 8 H 2.705647 2.127294 3.056347 3.756736 2.556294 9 C 2.020410 2.676801 3.199639 2.457121 2.392196 10 C 2.676786 2.879001 3.573933 3.479587 2.777001 11 H 3.199562 3.573863 4.423998 4.043033 2.921887 12 H 2.457111 3.479592 4.043079 2.631789 2.545477 13 H 2.392219 2.777027 2.921990 2.545510 3.106523 14 C 3.146718 2.676789 3.199564 4.036521 3.448214 15 H 4.036605 3.479617 4.043003 5.000139 4.165246 16 H 3.448085 2.776960 2.921848 4.164978 4.023134 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074242 1.801509 0.000000 9 C 3.146661 4.036523 3.448023 0.000000 10 C 2.676697 3.479494 2.776853 1.389274 0.000000 11 H 3.199416 4.042838 2.921658 2.121240 1.075851 12 H 4.036483 5.000078 4.164938 1.075995 2.130135 13 H 3.448144 4.165137 4.023068 1.074242 2.127334 14 C 2.020415 2.457096 2.392275 2.412372 1.389247 15 H 2.457161 2.631731 2.545704 3.378441 2.130107 16 H 2.392269 2.545622 3.106634 2.705644 2.127299 11 12 13 14 15 11 H 0.000000 12 H 2.437367 0.000000 13 H 3.056382 1.801483 0.000000 14 C 2.121209 3.378438 2.705678 0.000000 15 H 2.437333 4.251453 3.756751 1.075996 0.000000 16 H 3.056351 3.756728 2.556245 1.074235 1.801481 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 0.977458 -1.205879 -0.256701 2 6 0 1.412499 0.000498 0.277606 3 1 0 1.804412 0.000681 1.279533 4 1 0 1.301523 -2.125270 0.198792 5 1 0 0.823300 -1.277980 -1.317370 6 6 0 0.976588 1.206512 -0.256797 7 1 0 1.300018 2.126199 0.198554 8 1 0 0.822363 1.278313 -1.317483 9 6 0 -0.976630 -1.206519 0.256715 10 6 0 -1.412453 -0.000447 -0.277635 11 1 0 -1.804270 -0.000533 -1.279601 12 1 0 -1.300070 -2.126151 -0.198729 13 1 0 -0.822448 -1.278459 1.317397 14 6 0 -0.977456 1.205853 0.256804 15 1 0 -1.301584 2.125302 -0.198524 16 1 0 -0.823278 1.277786 1.317481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906323 4.0338074 2.4716442 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 231.7598030154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619322470 A.U. after 11 cycles Convg = 0.4879D-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 -0.000001336 0.000000790 -0.000006966 2 6 0.000009140 0.000000731 -0.000004481 3 1 0.000004158 -0.000001020 -0.000001107 4 1 -0.000001460 -0.000000396 0.000007199 5 1 -0.000001373 0.000005344 0.000002991 6 6 -0.000009555 -0.000000382 -0.000002182 7 1 -0.000003028 -0.000002218 0.000007344 8 1 0.000005621 0.000003510 -0.000000755 9 6 -0.000000135 0.000000891 0.000000007 10 6 0.000003743 -0.000020524 0.000009117 11 1 0.000000031 -0.000001432 0.000000165 12 1 0.000000199 -0.000000644 -0.000003824 13 1 0.000000908 0.000004678 0.000000925 14 6 0.000000532 0.000011476 0.000000112 15 1 -0.000005046 0.000001416 -0.000004317 16 1 -0.000002400 -0.000002220 -0.000004228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020524 RMS 0.000005090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009656 RMS 0.000001305 Search for a saddle point. Step number 14 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 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00164 0.00468 0.00619 0.00765 Eigenvalues --- 0.00805 0.00874 0.00941 0.01078 0.01205 Eigenvalues --- 0.01235 0.01259 0.01298 0.01379 0.01520 Eigenvalues --- 0.01565 0.01813 0.01922 0.01996 0.02416 Eigenvalues --- 0.03087 0.03396 0.03649 0.04487 0.05570 Eigenvalues --- 0.06059 0.06212 0.07869 0.18623 0.23519 Eigenvalues --- 0.23761 0.26534 0.26672 0.28249 0.28649 Eigenvalues --- 0.29161 0.31551 0.31844 0.31990 0.33832 Eigenvalues --- 0.39033 0.39077 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R15 R6 1 -0.31251 0.30404 0.19792 -0.19786 -0.19010 R22 R7 R23 R26 R16 1 0.18697 -0.13705 0.13698 0.12868 -0.12368 RFO step: Lambda0=1.031596336D-11 Lambda=-2.06175039D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008570 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00000 0.00000 -0.00003 -0.00003 2.62533 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 R4 3.81802 0.00000 0.00000 0.00004 0.00004 3.81807 R5 5.05839 0.00000 0.00000 -0.00006 -0.00006 5.05833 R6 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R7 4.52064 0.00000 0.00000 0.00007 0.00007 4.52071 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62534 0.00000 0.00000 -0.00002 -0.00002 2.62533 R10 5.05842 0.00000 0.00000 -0.00009 -0.00009 5.05833 R11 5.44052 0.00000 0.00000 0.00003 0.00003 5.44056 R12 5.24782 0.00000 0.00000 -0.00034 -0.00034 5.24748 R13 5.05840 0.00000 0.00000 -0.00012 -0.00012 5.05827 R14 5.24769 0.00000 0.00000 -0.00032 -0.00032 5.24737 R15 4.64329 0.00000 0.00000 -0.00003 -0.00003 4.64326 R16 4.52059 0.00000 0.00000 0.00018 0.00018 4.52078 R17 5.24777 0.00000 0.00000 -0.00025 -0.00025 5.24753 R18 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R19 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R20 5.05822 0.00000 0.00000 0.00017 0.00017 5.05839 R21 3.81803 0.00000 0.00000 0.00003 0.00003 3.81806 R22 4.64336 0.00000 0.00000 -0.00010 -0.00010 4.64326 R23 4.52073 0.00000 0.00000 -0.00008 -0.00008 4.52065 R24 4.64324 0.00000 0.00000 0.00005 0.00005 4.64329 R25 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R26 4.52074 0.00000 0.00000 -0.00006 -0.00006 4.52069 R27 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62533 R28 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R29 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62530 0.00001 0.00000 0.00006 0.00006 2.62536 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.07698 0.00000 0.00000 0.00013 0.00013 2.07711 A2 2.07482 0.00000 0.00000 -0.00013 -0.00013 2.07469 A3 2.22233 0.00000 0.00000 -0.00006 -0.00006 2.22228 A4 1.98651 0.00000 0.00000 0.00001 0.00001 1.98652 A5 2.28762 0.00000 0.00000 -0.00002 -0.00002 2.28760 A6 1.51993 0.00000 0.00000 -0.00017 -0.00017 1.51976 A7 1.49285 0.00000 0.00000 0.00012 0.00012 1.49297 A8 1.43553 0.00000 0.00000 0.00023 0.00023 1.43575 A9 2.14086 0.00000 0.00000 0.00010 0.00010 2.14096 A10 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A11 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A12 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A13 2.06279 0.00000 0.00000 0.00004 0.00004 2.06284 A14 2.10321 0.00000 0.00000 -0.00009 -0.00009 2.10312 A15 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A16 1.86639 0.00000 0.00000 0.00002 0.00002 1.86641 A17 2.06279 0.00000 0.00000 0.00005 0.00005 2.06284 A18 1.90973 0.00000 0.00000 -0.00015 -0.00015 1.90958 A19 2.13773 0.00000 0.00000 -0.00011 -0.00011 2.13762 A20 1.51532 0.00000 0.00000 -0.00017 -0.00017 1.51515 A21 1.90965 0.00000 0.00000 -0.00007 -0.00007 1.90958 A22 1.51524 0.00000 0.00000 -0.00010 -0.00010 1.51515 A23 1.67940 0.00000 0.00000 0.00005 0.00005 1.67945 A24 1.86639 0.00000 0.00000 0.00003 0.00003 1.86642 A25 0.93489 0.00000 0.00000 0.00000 0.00000 0.93489 A26 1.03763 0.00000 0.00000 -0.00001 -0.00001 1.03761 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77040 A28 0.77040 0.00000 0.00000 0.00002 0.00002 0.77042 A29 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03760 A30 0.95656 0.00000 0.00000 -0.00006 -0.00006 0.95650 A31 2.07702 0.00000 0.00000 0.00008 0.00008 2.07711 A32 2.07474 0.00000 0.00000 0.00002 0.00002 2.07475 A33 2.22231 0.00000 0.00000 -0.00005 -0.00005 2.22226 A34 1.98654 0.00000 0.00000 -0.00005 -0.00005 1.98650 A35 2.28761 0.00000 0.00000 0.00001 0.00001 2.28762 A36 1.51983 0.00000 0.00000 -0.00006 -0.00006 1.51977 A37 1.49292 0.00000 0.00000 0.00007 0.00007 1.49299 A38 1.43570 0.00000 0.00000 0.00000 0.00000 1.43570 A39 2.14095 0.00000 0.00000 -0.00002 -0.00002 2.14093 A40 0.85167 0.00000 0.00000 0.00002 0.00002 0.85170 A41 0.85932 0.00000 0.00000 -0.00001 -0.00001 0.85930 A42 0.76076 0.00000 0.00000 0.00002 0.00002 0.76078 A43 0.85166 0.00000 0.00000 0.00004 0.00004 0.85170 A44 0.85932 0.00000 0.00000 -0.00004 -0.00004 0.85928 A45 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A46 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A47 2.22232 0.00000 0.00000 -0.00003 -0.00003 2.22228 A48 1.51992 0.00000 0.00000 -0.00014 -0.00014 1.51978 A49 1.43555 0.00000 0.00000 0.00016 0.00016 1.43571 A50 1.49284 0.00000 0.00000 0.00017 0.00017 1.49301 A51 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A52 2.07702 0.00000 0.00000 0.00006 0.00006 2.07707 A53 2.07480 0.00000 0.00000 -0.00007 -0.00007 2.07473 A54 1.98651 0.00000 0.00000 0.00002 0.00002 1.98653 A55 0.93492 0.00000 0.00000 -0.00005 -0.00005 0.93488 A56 1.03765 0.00000 0.00000 -0.00006 -0.00006 1.03759 A57 1.90965 0.00000 0.00000 -0.00002 -0.00002 1.90963 A58 1.67947 0.00000 0.00000 -0.00007 -0.00007 1.67940 A59 0.77041 0.00000 0.00000 -0.00002 -0.00002 0.77039 A60 0.77041 0.00000 0.00000 -0.00001 -0.00001 0.77041 A61 2.13764 0.00000 0.00000 0.00005 0.00005 2.13769 A62 1.03768 0.00000 0.00000 -0.00011 -0.00011 1.03757 A63 0.95661 0.00000 0.00000 -0.00014 -0.00014 0.95646 A64 1.51524 0.00000 0.00000 -0.00003 -0.00003 1.51521 A65 1.86649 0.00000 0.00000 -0.00014 -0.00014 1.86635 A66 1.67948 0.00000 0.00000 -0.00005 -0.00005 1.67942 A67 1.90958 0.00000 0.00000 0.00005 0.00005 1.90963 A68 1.86642 0.00000 0.00000 -0.00003 -0.00003 1.86639 A69 1.51515 0.00000 0.00000 0.00006 0.00006 1.51521 A70 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284 A71 2.10321 0.00000 0.00000 -0.00011 -0.00011 2.10311 A72 2.06279 0.00000 0.00000 0.00006 0.00006 2.06284 A73 0.85168 0.00000 0.00000 0.00003 0.00003 0.85170 A74 0.85929 0.00000 0.00000 0.00002 0.00002 0.85931 A75 2.28767 0.00000 0.00000 -0.00005 -0.00005 2.28762 A76 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A77 2.22226 0.00000 0.00000 0.00004 0.00004 2.22230 A78 1.51989 0.00000 0.00000 -0.00013 -0.00013 1.51975 A79 1.43568 0.00000 0.00000 0.00001 0.00001 1.43569 A80 1.49299 0.00000 0.00000 -0.00002 -0.00002 1.49297 A81 2.14095 0.00000 0.00000 -0.00005 -0.00005 2.14090 A82 2.07701 0.00000 0.00000 0.00009 0.00009 2.07710 A83 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07473 A84 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31541 0.00000 0.00000 -0.00021 -0.00021 -0.31561 D2 -3.10250 0.00000 0.00000 -0.00021 -0.00021 -3.10271 D3 -2.33940 0.00000 0.00000 -0.00012 -0.00012 -2.33952 D4 -1.98371 0.00000 0.00000 -0.00012 -0.00012 -1.98383 D5 -2.87086 0.00000 0.00000 -0.00022 -0.00022 -2.87107 D6 0.62523 0.00000 0.00000 -0.00022 -0.00022 0.62501 D7 1.38833 0.00000 0.00000 -0.00013 -0.00013 1.38820 D8 1.74402 0.00000 0.00000 -0.00013 -0.00013 1.74390 D9 1.61260 0.00000 0.00000 -0.00039 -0.00039 1.61221 D10 -1.17450 0.00000 0.00000 -0.00039 -0.00039 -1.17489 D11 -0.41139 0.00000 0.00000 -0.00030 -0.00030 -0.41169 D12 -0.05570 0.00000 0.00000 -0.00030 -0.00030 -0.05600 D13 2.54967 0.00000 0.00000 0.00030 0.00030 2.54997 D14 3.00855 0.00000 0.00000 0.00031 0.00031 3.00886 D15 -1.98395 0.00000 0.00000 0.00036 0.00036 -1.98359 D16 2.15528 0.00000 0.00000 0.00034 0.00034 2.15562 D17 3.09947 0.00000 0.00000 -0.00017 -0.00017 3.09930 D18 -2.72483 0.00000 0.00000 -0.00016 -0.00016 -2.72499 D19 -1.43415 0.00000 0.00000 -0.00011 -0.00011 -1.43426 D20 2.70508 0.00000 0.00000 -0.00013 -0.00013 2.70495 D21 2.07113 0.00000 0.00000 -0.00017 -0.00017 2.07096 D22 2.53001 0.00000 0.00000 -0.00016 -0.00016 2.52986 D23 -2.46249 0.00000 0.00000 -0.00010 -0.00010 -2.46260 D24 1.67674 0.00000 0.00000 -0.00013 -0.00013 1.67661 D25 3.10257 0.00000 0.00000 0.00014 0.00014 3.10271 D26 -0.62518 0.00000 0.00000 0.00022 0.00022 -0.62497 D27 1.17470 0.00000 0.00000 0.00019 0.00019 1.17490 D28 0.31547 0.00000 0.00000 0.00014 0.00014 0.31561 D29 2.87090 0.00000 0.00000 0.00021 0.00021 2.87112 D30 -1.61240 0.00000 0.00000 0.00019 0.00019 -1.61221 D31 2.33952 0.00000 0.00000 0.00001 0.00001 2.33953 D32 -1.38824 0.00000 0.00000 0.00008 0.00008 -1.38815 D33 0.41165 0.00000 0.00000 0.00006 0.00006 0.41171 D34 1.98387 0.00000 0.00000 -0.00003 -0.00003 1.98384 D35 -1.74389 0.00000 0.00000 0.00005 0.00005 -1.74384 D36 0.05600 0.00000 0.00000 0.00003 0.00003 0.05602 D37 -1.43407 0.00000 0.00000 -0.00024 -0.00024 -1.43431 D38 -2.46242 0.00000 0.00000 -0.00023 -0.00023 -2.46265 D39 -1.98385 0.00000 0.00000 0.00018 0.00018 -1.98367 D40 2.70517 0.00000 0.00000 -0.00026 -0.00026 2.70491 D41 1.67682 0.00000 0.00000 -0.00025 -0.00025 1.67657 D42 2.15539 0.00000 0.00000 0.00016 0.00016 2.15554 D43 3.09952 0.00000 0.00000 -0.00025 -0.00025 3.09927 D44 2.07117 0.00000 0.00000 -0.00024 -0.00024 2.07093 D45 2.54974 0.00000 0.00000 0.00017 0.00017 2.54991 D46 -2.72480 0.00000 0.00000 -0.00021 -0.00021 -2.72501 D47 2.53004 0.00000 0.00000 -0.00020 -0.00020 2.52984 D48 3.00861 0.00000 0.00000 0.00021 0.00021 3.00882 D49 -2.41956 0.00000 0.00000 -0.00013 -0.00013 -2.41969 D50 2.41958 0.00000 0.00000 0.00009 0.00009 2.41967 D51 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D52 -1.69746 0.00000 0.00000 -0.00030 -0.00030 -1.69776 D53 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D54 -2.41960 0.00000 0.00000 -0.00006 -0.00006 -2.41966 D55 -3.14145 0.00000 0.00000 -0.00018 -0.00018 3.14156 D56 1.69769 0.00000 0.00000 0.00004 0.00004 1.69773 D57 2.41960 0.00000 0.00000 0.00006 0.00006 2.41966 D58 0.90299 0.00000 0.00000 -0.00021 -0.00021 0.90278 D59 -2.70510 0.00000 0.00000 0.00019 0.00019 -2.70491 D60 -1.67673 0.00000 0.00000 0.00014 0.00014 -1.67659 D61 -2.15557 0.00000 0.00000 -0.00002 -0.00002 -2.15559 D62 1.43413 0.00000 0.00000 0.00018 0.00018 1.43431 D63 2.46250 0.00000 0.00000 0.00013 0.00013 2.46263 D64 1.98366 0.00000 0.00000 -0.00004 -0.00004 1.98363 D65 -3.09931 0.00000 0.00000 0.00004 0.00004 -3.09927 D66 -2.07094 0.00000 0.00000 -0.00001 -0.00001 -2.07095 D67 -2.54978 0.00000 0.00000 -0.00017 -0.00017 -2.54995 D68 2.72502 0.00000 0.00000 0.00000 0.00000 2.72502 D69 -2.52980 0.00000 0.00000 -0.00004 -0.00004 -2.52985 D70 -3.00864 0.00000 0.00000 -0.00021 -0.00021 -3.00885 D71 2.02917 0.00000 0.00000 0.00030 0.00030 2.02947 D72 -2.54978 0.00000 0.00000 -0.00017 -0.00017 -2.54995 D73 -3.00863 0.00000 0.00000 -0.00024 -0.00024 -3.00886 D74 -2.15554 0.00000 0.00000 -0.00006 -0.00006 -2.15561 D75 1.98370 0.00000 0.00000 -0.00010 -0.00010 1.98359 D76 -3.09927 0.00000 0.00000 -0.00001 -0.00001 -3.09928 D77 2.72507 0.00000 0.00000 -0.00007 -0.00007 2.72499 D78 -2.70504 0.00000 0.00000 0.00010 0.00010 -2.70493 D79 1.43421 0.00000 0.00000 0.00006 0.00006 1.43427 D80 -2.07095 0.00000 0.00000 0.00001 0.00001 -2.07094 D81 -2.52980 0.00000 0.00000 -0.00005 -0.00005 -2.52985 D82 -1.67671 0.00000 0.00000 0.00012 0.00012 -1.67659 D83 2.46253 0.00000 0.00000 0.00008 0.00008 2.46261 D84 2.02938 0.00000 0.00000 0.00006 0.00006 2.02944 D85 0.90281 0.00000 0.00000 -0.00003 -0.00003 0.90278 D86 -0.41142 0.00000 0.00000 -0.00027 -0.00027 -0.41169 D87 -0.05571 0.00000 0.00000 -0.00030 -0.00030 -0.05601 D88 1.61251 0.00000 0.00000 -0.00023 -0.00023 1.61228 D89 -1.17460 0.00000 0.00000 -0.00023 -0.00023 -1.17483 D90 -2.33943 0.00000 0.00000 -0.00009 -0.00009 -2.33952 D91 -1.98372 0.00000 0.00000 -0.00011 -0.00011 -1.98384 D92 -0.31550 0.00000 0.00000 -0.00005 -0.00005 -0.31555 D93 -3.10262 0.00000 0.00000 -0.00005 -0.00005 -3.10267 D94 1.38831 0.00000 0.00000 -0.00012 -0.00012 1.38819 D95 1.74401 0.00000 0.00000 -0.00014 -0.00014 1.74387 D96 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D97 0.62512 0.00000 0.00000 -0.00008 -0.00008 0.62504 D98 0.41169 0.00000 0.00000 0.00001 0.00001 0.41170 D99 2.33958 0.00000 0.00000 -0.00006 -0.00006 2.33952 D100 -1.38818 0.00000 0.00000 0.00002 0.00002 -1.38816 D101 0.05604 0.00000 0.00000 -0.00004 -0.00004 0.05600 D102 1.98394 0.00000 0.00000 -0.00011 -0.00011 1.98383 D103 -1.74382 0.00000 0.00000 -0.00004 -0.00004 -1.74386 D104 1.17480 0.00000 0.00000 0.00005 0.00005 1.17485 D105 3.10270 0.00000 0.00000 -0.00002 -0.00002 3.10268 D106 -0.62507 0.00000 0.00000 0.00006 0.00006 -0.62501 D107 -1.61232 0.00000 0.00000 0.00006 0.00006 -1.61226 D108 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31557 D109 2.87100 0.00000 0.00000 0.00006 0.00006 2.87107 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.030354D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,13) 2.777 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R16 R(5,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(5,10) 2.777 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,10) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.076 -DE/DX = 0.0 ! ! R29 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R31 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8787 -DE/DX = 0.0 ! ! A3 A(2,1,12) 127.3302 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8188 -DE/DX = 0.0 ! ! A5 A(4,1,10) 131.0711 -DE/DX = 0.0 ! ! A6 A(4,1,12) 87.0855 -DE/DX = 0.0 ! ! A7 A(4,1,13) 85.534 -DE/DX = 0.0 ! ! A8 A(5,1,12) 82.2495 -DE/DX = 0.0 ! ! A9 A(5,1,13) 122.6624 -DE/DX = 0.0 ! ! A10 A(10,1,12) 48.7972 -DE/DX = 0.0 ! ! A11 A(10,1,13) 49.2352 -DE/DX = 0.0 ! ! A12 A(12,1,13) 43.5896 -DE/DX = 0.0 ! ! A13 A(1,2,3) 118.1894 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.505 -DE/DX = 0.0 ! ! A15 A(1,2,14) 96.2255 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9362 -DE/DX = 0.0 ! ! A17 A(3,2,6) 118.1892 -DE/DX = 0.0 ! ! A18 A(3,2,9) 109.4193 -DE/DX = 0.0 ! ! A19 A(3,2,10) 122.4831 -DE/DX = 0.0 ! ! A20 A(3,2,13) 86.8215 -DE/DX = 0.0 ! ! A21 A(3,2,14) 109.415 -DE/DX = 0.0 ! ! A22 A(3,2,16) 86.8171 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2223 -DE/DX = 0.0 ! ! A24 A(6,2,13) 106.9362 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.5654 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4516 -DE/DX = 0.0 ! ! A27 A(10,2,13) 44.1409 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1407 -DE/DX = 0.0 ! ! A29 A(13,2,14) 59.4517 -DE/DX = 0.0 ! ! A30 A(13,2,16) 54.807 -DE/DX = 0.0 ! ! A31 A(2,6,7) 119.0047 -DE/DX = 0.0 ! ! A32 A(2,6,8) 118.8736 -DE/DX = 0.0 ! ! A33 A(2,6,15) 127.3289 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8206 -DE/DX = 0.0 ! ! A35 A(7,6,10) 131.0704 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0796 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5378 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2596 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6672 -DE/DX = 0.0 ! ! A40 A(10,6,15) 48.7972 -DE/DX = 0.0 ! ! A41 A(10,6,16) 49.2351 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5886 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.7966 -DE/DX = 0.0 ! ! A44 A(2,9,5) 49.2355 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.0704 -DE/DX = 0.0 ! ! A46 A(4,9,5) 43.5897 -DE/DX = 0.0 ! ! A47 A(4,9,10) 127.3294 -DE/DX = 0.0 ! ! A48 A(4,9,12) 87.0851 -DE/DX = 0.0 ! ! A49 A(4,9,13) 82.2508 -DE/DX = 0.0 ! ! A50 A(5,9,12) 85.5334 -DE/DX = 0.0 ! ! A51 A(5,9,13) 122.6639 -DE/DX = 0.0 ! ! A52 A(10,9,12) 119.0042 -DE/DX = 0.0 ! ! A53 A(10,9,13) 118.8771 -DE/DX = 0.0 ! ! A54 A(12,9,13) 113.8185 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5671 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4532 -DE/DX = 0.0 ! ! A57 A(1,10,11) 109.4151 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2264 -DE/DX = 0.0 ! ! A59 A(2,10,5) 44.1414 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1413 -DE/DX = 0.0 ! ! A61 A(2,10,11) 122.4776 -DE/DX = 0.0 ! ! A62 A(5,10,6) 59.4545 -DE/DX = 0.0 ! ! A63 A(5,10,8) 54.8095 -DE/DX = 0.0 ! ! A64 A(5,10,11) 86.8171 -DE/DX = 0.0 ! ! A65 A(5,10,14) 106.942 -DE/DX = 0.0 ! ! A66 A(6,10,9) 96.2268 -DE/DX = 0.0 ! ! A67 A(6,10,11) 109.4109 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9382 -DE/DX = 0.0 ! ! A69 A(8,10,11) 86.8119 -DE/DX = 0.0 ! ! A70 A(9,10,11) 118.1896 -DE/DX = 0.0 ! ! A71 A(9,10,14) 120.5053 -DE/DX = 0.0 ! ! A72 A(11,10,14) 118.189 -DE/DX = 0.0 ! ! A73 A(2,14,7) 48.7974 -DE/DX = 0.0 ! ! A74 A(2,14,8) 49.2337 -DE/DX = 0.0 ! ! A75 A(2,14,15) 131.0737 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5899 -DE/DX = 0.0 ! ! A77 A(7,14,10) 127.3259 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.083 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2584 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5422 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6672 -DE/DX = 0.0 ! ! A82 A(10,14,15) 119.0037 -DE/DX = 0.0 ! ! A83 A(10,14,16) 118.8766 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -18.0714 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -177.7603 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -134.0377 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) -113.6582 -DE/DX = 0.0 ! ! D5 D(5,1,2,3) -164.488 -DE/DX = 0.0 ! ! D6 D(5,1,2,6) 35.8231 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) 79.5457 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) 99.9252 -DE/DX = 0.0 ! ! D9 D(12,1,2,3) 92.3952 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -67.2937 -DE/DX = 0.0 ! ! D11 D(12,1,2,14) -23.571 -DE/DX = 0.0 ! ! D12 D(12,1,2,16) -3.1916 -DE/DX = 0.0 ! ! D13 D(4,1,10,6) 146.0854 -DE/DX = 0.0 ! ! D14 D(4,1,10,8) 172.3775 -DE/DX = 0.0 ! ! D15 D(4,1,10,11) -113.6719 -DE/DX = 0.0 ! ! D16 D(4,1,10,14) 123.4886 -DE/DX = 0.0 ! ! D17 D(12,1,10,6) 177.5867 -DE/DX = 0.0 ! ! D18 D(12,1,10,8) -156.1212 -DE/DX = 0.0 ! ! D19 D(12,1,10,11) -82.1706 -DE/DX = 0.0 ! ! D20 D(12,1,10,14) 154.9899 -DE/DX = 0.0 ! ! D21 D(13,1,10,6) 118.6668 -DE/DX = 0.0 ! ! D22 D(13,1,10,8) 144.959 -DE/DX = 0.0 ! ! D23 D(13,1,10,11) -141.0905 -DE/DX = 0.0 ! ! D24 D(13,1,10,14) 96.0701 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) 177.7642 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) -35.8204 -DE/DX = 0.0 ! ! D27 D(1,2,6,15) 67.3054 -DE/DX = 0.0 ! ! D28 D(3,2,6,7) 18.0753 -DE/DX = 0.0 ! ! D29 D(3,2,6,8) 164.4906 -DE/DX = 0.0 ! ! D30 D(3,2,6,15) -92.3835 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) 134.0446 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) -79.54 -DE/DX = 0.0 ! ! D33 D(9,2,6,15) 23.5858 -DE/DX = 0.0 ! ! D34 D(13,2,6,7) 113.6674 -DE/DX = 0.0 ! ! D35 D(13,2,6,8) -99.9173 -DE/DX = 0.0 ! ! D36 D(13,2,6,15) 3.2085 -DE/DX = 0.0 ! ! D37 D(3,2,9,4) -82.166 -DE/DX = 0.0 ! ! D38 D(3,2,9,5) -141.0862 -DE/DX = 0.0 ! ! D39 D(3,2,9,12) -113.6662 -DE/DX = 0.0 ! ! D40 D(6,2,9,4) 154.9946 -DE/DX = 0.0 ! ! D41 D(6,2,9,5) 96.0745 -DE/DX = 0.0 ! ! D42 D(6,2,9,12) 123.4945 -DE/DX = 0.0 ! ! D43 D(14,2,9,4) 177.5893 -DE/DX = 0.0 ! ! D44 D(14,2,9,5) 118.6692 -DE/DX = 0.0 ! ! D45 D(14,2,9,12) 146.0892 -DE/DX = 0.0 ! ! D46 D(16,2,9,4) -156.1193 -DE/DX = 0.0 ! ! D47 D(16,2,9,5) 144.9605 -DE/DX = 0.0 ! ! D48 D(16,2,9,12) 172.3806 -DE/DX = 0.0 ! ! D49 D(3,2,10,5) -138.6306 -DE/DX = 0.0 ! ! D50 D(3,2,10,8) 138.6318 -DE/DX = 0.0 ! ! D51 D(3,2,10,11) 179.9938 -DE/DX = 0.0 ! ! D52 D(13,2,10,5) -97.2574 -DE/DX = 0.0 ! ! D53 D(13,2,10,8) -179.995 -DE/DX = 0.0 ! ! D54 D(13,2,10,11) -138.633 -DE/DX = 0.0 ! ! D55 D(16,2,10,5) 180.0082 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.2707 -DE/DX = 0.0 ! ! D57 D(16,2,10,11) 138.6327 -DE/DX = 0.0 ! ! D58 D(9,2,13,1) 51.7373 -DE/DX = 0.0 ! ! D59 D(1,2,14,7) -154.9906 -DE/DX = 0.0 ! ! D60 D(1,2,14,8) -96.0697 -DE/DX = 0.0 ! ! D61 D(1,2,14,15) -123.5049 -DE/DX = 0.0 ! ! D62 D(3,2,14,7) 82.1699 -DE/DX = 0.0 ! ! D63 D(3,2,14,8) 141.0908 -DE/DX = 0.0 ! ! D64 D(3,2,14,15) 113.6556 -DE/DX = 0.0 ! ! D65 D(9,2,14,7) -177.5771 -DE/DX = 0.0 ! ! D66 D(9,2,14,8) -118.6562 -DE/DX = 0.0 ! ! D67 D(9,2,14,15) -146.0913 -DE/DX = 0.0 ! ! D68 D(13,2,14,7) 156.132 -DE/DX = 0.0 ! ! D69 D(13,2,14,8) -144.9471 -DE/DX = 0.0 ! ! D70 D(13,2,14,15) -172.3823 -DE/DX = 0.0 ! ! D71 D(1,5,9,10) 116.2628 -DE/DX = 0.0 ! ! D72 D(7,6,10,1) -146.0917 -DE/DX = 0.0 ! ! D73 D(7,6,10,5) -172.3816 -DE/DX = 0.0 ! ! D74 D(7,6,10,9) -123.5036 -DE/DX = 0.0 ! ! D75 D(7,6,10,11) 113.6575 -DE/DX = 0.0 ! ! D76 D(15,6,10,1) -177.5752 -DE/DX = 0.0 ! ! D77 D(15,6,10,5) 156.1349 -DE/DX = 0.0 ! ! D78 D(15,6,10,9) -154.9871 -DE/DX = 0.0 ! ! D79 D(15,6,10,11) 82.174 -DE/DX = 0.0 ! ! D80 D(16,6,10,1) -118.6567 -DE/DX = 0.0 ! ! D81 D(16,6,10,5) -144.9467 -DE/DX = 0.0 ! ! D82 D(16,6,10,9) -96.0687 -DE/DX = 0.0 ! ! D83 D(16,6,10,11) 141.0924 -DE/DX = 0.0 ! ! D84 D(14,6,16,2) 116.2751 -DE/DX = 0.0 ! ! D85 D(6,8,10,14) 51.7273 -DE/DX = 0.0 ! ! D86 D(4,9,10,6) -23.5724 -DE/DX = 0.0 ! ! D87 D(4,9,10,8) -3.192 -DE/DX = 0.0 ! ! D88 D(4,9,10,11) 92.39 -DE/DX = 0.0 ! ! D89 D(4,9,10,14) -67.2998 -DE/DX = 0.0 ! ! D90 D(12,9,10,6) -134.0394 -DE/DX = 0.0 ! ! D91 D(12,9,10,8) -113.659 -DE/DX = 0.0 ! ! D92 D(12,9,10,11) -18.0771 -DE/DX = 0.0 ! ! D93 D(12,9,10,14) -177.7668 -DE/DX = 0.0 ! ! D94 D(13,9,10,6) 79.5442 -DE/DX = 0.0 ! ! D95 D(13,9,10,8) 99.9246 -DE/DX = 0.0 ! ! D96 D(13,9,10,11) -164.4935 -DE/DX = 0.0 ! ! D97 D(13,9,10,14) 35.8168 -DE/DX = 0.0 ! ! D98 D(1,10,14,7) 23.5879 -DE/DX = 0.0 ! ! D99 D(1,10,14,15) 134.0483 -DE/DX = 0.0 ! ! D100 D(1,10,14,16) -79.5368 -DE/DX = 0.0 ! ! D101 D(5,10,14,7) 3.2111 -DE/DX = 0.0 ! ! D102 D(5,10,14,15) 113.6716 -DE/DX = 0.0 ! ! D103 D(5,10,14,16) -99.9135 -DE/DX = 0.0 ! ! D104 D(9,10,14,7) 67.3109 -DE/DX = 0.0 ! ! D105 D(9,10,14,15) 177.7714 -DE/DX = 0.0 ! ! D106 D(9,10,14,16) -35.8137 -DE/DX = 0.0 ! ! D107 D(11,10,14,7) -92.3789 -DE/DX = 0.0 ! ! D108 D(11,10,14,15) 18.0815 -DE/DX = 0.0 ! ! D109 D(11,10,14,16) 164.4964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112042 -0.486392 -2.426972 2 6 0 -0.380939 0.723142 -3.055312 3 1 0 -0.457159 0.732473 -4.128419 4 1 0 -0.276491 -1.402572 -2.966734 5 1 0 -0.279536 -0.570020 -1.369175 6 6 0 -0.136134 1.925773 -2.404294 7 1 0 -0.318997 2.848496 -2.926708 8 1 0 -0.305053 1.986033 -1.345128 9 6 0 1.906220 -0.467046 -2.335855 10 6 0 2.150957 0.735642 -1.684913 11 1 0 2.227071 0.726408 -0.611797 12 1 0 2.089064 -1.389717 -1.813349 13 1 0 2.075180 -0.527445 -3.395006 14 6 0 1.882141 1.945101 -2.313366 15 1 0 2.046698 2.861341 -1.773743 16 1 0 2.049619 2.028561 -3.371179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 2.121239 1.075850 0.000000 4 H 1.075998 2.130121 2.437328 0.000000 5 H 1.074236 2.127348 3.056381 1.801484 0.000000 6 C 2.412392 1.389272 2.121233 3.378449 2.705738 7 H 3.378468 2.130143 2.437366 4.251470 3.756824 8 H 2.705647 2.127294 3.056347 3.756736 2.556294 9 C 2.020410 2.676801 3.199639 2.457121 2.392196 10 C 2.676786 2.879001 3.573933 3.479587 2.777001 11 H 3.199562 3.573863 4.423998 4.043033 2.921887 12 H 2.457111 3.479592 4.043079 2.631789 2.545477 13 H 2.392219 2.777027 2.921990 2.545510 3.106523 14 C 3.146718 2.676789 3.199564 4.036521 3.448214 15 H 4.036605 3.479617 4.043003 5.000139 4.165246 16 H 3.448085 2.776960 2.921848 4.164978 4.023134 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074242 1.801509 0.000000 9 C 3.146661 4.036523 3.448023 0.000000 10 C 2.676697 3.479494 2.776853 1.389274 0.000000 11 H 3.199416 4.042838 2.921658 2.121240 1.075851 12 H 4.036483 5.000078 4.164938 1.075995 2.130135 13 H 3.448144 4.165137 4.023068 1.074242 2.127334 14 C 2.020415 2.457096 2.392275 2.412372 1.389247 15 H 2.457161 2.631731 2.545704 3.378441 2.130107 16 H 2.392269 2.545622 3.106634 2.705644 2.127299 11 12 13 14 15 11 H 0.000000 12 H 2.437367 0.000000 13 H 3.056382 1.801483 0.000000 14 C 2.121209 3.378438 2.705678 0.000000 15 H 2.437333 4.251453 3.756751 1.075996 0.000000 16 H 3.056351 3.756728 2.556245 1.074235 1.801481 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 0.977458 -1.205879 -0.256701 2 6 0 1.412499 0.000498 0.277606 3 1 0 1.804412 0.000681 1.279533 4 1 0 1.301523 -2.125270 0.198792 5 1 0 0.823300 -1.277980 -1.317370 6 6 0 0.976588 1.206512 -0.256797 7 1 0 1.300018 2.126199 0.198554 8 1 0 0.822363 1.278313 -1.317483 9 6 0 -0.976630 -1.206519 0.256715 10 6 0 -1.412453 -0.000447 -0.277635 11 1 0 -1.804270 -0.000533 -1.279601 12 1 0 -1.300070 -2.126151 -0.198729 13 1 0 -0.822448 -1.278459 1.317397 14 6 0 -0.977456 1.205853 0.256804 15 1 0 -1.301584 2.125302 -0.198524 16 1 0 -0.823278 1.277786 1.317481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906323 4.0338074 2.4716442 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20678 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34111 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45970 1.48848 1.61268 1.62737 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95844 2.00059 2.28245 2.30807 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373134 0.438448 -0.042381 0.387640 0.397081 -0.112838 2 C 0.438448 5.303752 0.407695 -0.044489 -0.049719 0.438444 3 H -0.042381 0.407695 0.468738 -0.002379 0.002274 -0.042382 4 H 0.387640 -0.044489 -0.002379 0.471775 -0.024077 0.003386 5 H 0.397081 -0.049719 0.002274 -0.024077 0.474385 0.000556 6 C -0.112838 0.438444 -0.042382 0.003386 0.000556 5.373153 7 H 0.003386 -0.044485 -0.002379 -0.000062 -0.000042 0.387640 8 H 0.000555 -0.049730 0.002274 -0.000042 0.001854 0.397083 9 C 0.093323 -0.055808 0.000217 -0.010550 -0.021008 -0.018451 10 C -0.055807 -0.052668 0.000010 0.001084 -0.006388 -0.055821 11 H 0.000217 0.000010 0.000004 -0.000016 0.000398 0.000217 12 H -0.010550 0.001084 -0.000016 -0.000292 -0.000563 0.000187 13 H -0.021004 -0.006386 0.000397 -0.000563 0.000959 0.000461 14 C -0.018448 -0.055806 0.000217 0.000187 0.000460 0.093320 15 H 0.000187 0.001083 -0.000016 0.000000 -0.000011 -0.010549 16 H 0.000461 -0.006386 0.000398 -0.000011 -0.000005 -0.021002 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093323 -0.055807 0.000217 -0.010550 2 C -0.044485 -0.049730 -0.055808 -0.052668 0.000010 0.001084 3 H -0.002379 0.002274 0.000217 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 -0.010550 0.001084 -0.000016 -0.000292 5 H -0.000042 0.001854 -0.021008 -0.006388 0.000398 -0.000563 6 C 0.387640 0.397083 -0.018451 -0.055821 0.000217 0.000187 7 H 0.471763 -0.024074 0.000187 0.001084 -0.000016 0.000000 8 H -0.024074 0.474394 0.000461 -0.006389 0.000398 -0.000011 9 C 0.000187 0.000461 5.373146 0.438449 -0.042379 0.387641 10 C 0.001084 -0.006389 0.438449 5.303759 0.407694 -0.044487 11 H -0.000016 0.000398 -0.042379 0.407694 0.468736 -0.002379 12 H 0.000000 -0.000011 0.387641 -0.044487 -0.002379 0.471770 13 H -0.000011 -0.000005 0.397082 -0.049722 0.002274 -0.024077 14 C -0.010552 -0.021004 -0.112842 0.438440 -0.042384 0.003386 15 H -0.000292 -0.000563 0.003386 -0.044489 -0.002379 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049725 0.002274 -0.000042 13 14 15 16 1 C -0.021004 -0.018448 0.000187 0.000461 2 C -0.006386 -0.055806 0.001083 -0.006386 3 H 0.000397 0.000217 -0.000016 0.000398 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093320 -0.010549 -0.021002 7 H -0.000011 -0.010552 -0.000292 -0.000563 8 H -0.000005 -0.021004 -0.000563 0.000959 9 C 0.397082 -0.112842 0.003386 0.000555 10 C -0.049722 0.438440 -0.044489 -0.049725 11 H 0.002274 -0.042384 -0.002379 0.002274 12 H -0.024077 0.003386 -0.000062 -0.000042 13 H 0.474385 0.000555 -0.000042 0.001854 14 C 0.000555 5.373148 0.387644 0.397083 15 H -0.000042 0.387644 0.471764 -0.024076 16 H 0.001854 0.397083 -0.024076 0.474384 Mulliken atomic charges: 1 1 C -0.433403 2 C -0.225040 3 H 0.207329 4 H 0.218410 5 H 0.223845 6 C -0.433403 7 H 0.218416 8 H 0.223840 9 C -0.433409 10 C -0.225024 11 H 0.207332 12 H 0.218412 13 H 0.223843 14 C -0.433405 15 H 0.218415 16 H 0.223843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 2 C -0.017711 6 C 0.008852 9 C 0.008846 10 C -0.017693 14 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6421 ZZ= -36.8765 XY= -0.0032 XZ= 2.0256 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3223 ZZ= 2.0880 XY= -0.0032 XZ= 2.0256 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0005 ZZZ= -0.0002 XYY= -0.0006 XXY= 0.0007 XXZ= 0.0006 XZZ= -0.0002 YZZ= -0.0004 YYZ= 0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6382 YYYY= -308.2337 ZZZZ= -86.4939 XXXY= -0.0222 XXXZ= 13.2381 YYYX= -0.0069 YYYZ= 0.0049 ZZZX= 2.6536 ZZZY= 0.0013 XXYY= -111.4827 XXZZ= -73.4616 YYZZ= -68.8238 XXYZ= 0.0017 YYXZ= 4.0261 ZZXY= -0.0009 N-N= 2.317598030154D+02 E-N=-1.001860452660D+03 KE= 2.312267604937D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\28-Oct-2012\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Req uired\\0,1\C,-0.1120421898,-0.4863921149,-2.426972348\C,-0.3809392967, 0.7231419689,-3.0553121747\H,-0.4571589133,0.7324725601,-4.1284186457\ H,-0.2764912777,-1.4025723667,-2.9667339101\H,-0.2795355094,-0.5700204 778,-1.3691750306\C,-0.1361342785,1.9257727878,-2.4042935343\H,-0.3189 968874,2.8484964051,-2.9267080266\H,-0.3050531683,1.9860326016,-1.3451 279872\C,1.9062197385,-0.4670464295,-2.3358553915\C,2.1509566146,0.735 6416623,-1.6849125002\H,2.2270713663,0.7264078759,-0.6117966431\H,2.08 90637656,-1.3897167748,-1.8133490453\H,2.0751796472,-0.5274453479,-3.3 950056823\C,1.88214098,1.9451010432,-2.3133662507\H,2.0466978976,2.861 3407207,-1.7737428692\H,2.0496192415,2.0285605061,-3.3711788004\\Versi on=EM64L-G09RevC.01\State=1-A\HF=-231.6193225\RMSD=4.879e-09\RMSF=5.09 0e-06\Dipole=0.0000599,0.000024,0.0000137\Quadrupole=-4.3838951,2.4694 207,1.9144744,-0.0650819,-0.3438783,0.001708\PG=C01 [X(C6H10)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 2 minutes 50.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 20:08:17 2012. 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; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1120421898,-0.4863921149,-2.426972348 C,0,-0.3809392967,0.7231419689,-3.0553121747 H,0,-0.4571589133,0.7324725601,-4.1284186457 H,0,-0.2764912777,-1.4025723667,-2.9667339101 H,0,-0.2795355094,-0.5700204778,-1.3691750306 C,0,-0.1361342785,1.9257727878,-2.4042935343 H,0,-0.3189968874,2.8484964051,-2.9267080266 H,0,-0.3050531683,1.9860326016,-1.3451279872 C,0,1.9062197385,-0.4670464295,-2.3358553915 C,0,2.1509566146,0.7356416623,-1.6849125002 H,0,2.2270713663,0.7264078759,-0.6117966431 H,0,2.0890637656,-1.3897167748,-1.8133490453 H,0,2.0751796472,-0.5274453479,-3.3950056823 C,0,1.88214098,1.9451010432,-2.3133662507 H,0,2.0466978976,2.8613407207,-1.7737428692 H,0,2.0496192415,2.0285605061,-3.3711788004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.777 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.777 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.4571 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.3922 calculate D2E/DX2 analytically ! ! R17 R(5,10) 2.777 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4571 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7769 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.3892 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0024 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8787 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 127.3302 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 113.8188 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 131.0711 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 87.0855 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 85.534 calculate D2E/DX2 analytically ! ! A8 A(5,1,12) 82.2495 calculate D2E/DX2 analytically ! ! A9 A(5,1,13) 122.6624 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 48.7972 calculate D2E/DX2 analytically ! ! A11 A(10,1,13) 49.2352 calculate D2E/DX2 analytically ! ! A12 A(12,1,13) 43.5896 calculate D2E/DX2 analytically ! ! A13 A(1,2,3) 118.1894 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 120.505 calculate D2E/DX2 analytically ! ! A15 A(1,2,14) 96.2255 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.9362 calculate D2E/DX2 analytically ! ! A17 A(3,2,6) 118.1892 calculate D2E/DX2 analytically ! ! A18 A(3,2,9) 109.4193 calculate D2E/DX2 analytically ! ! A19 A(3,2,10) 122.4831 calculate D2E/DX2 analytically ! ! A20 A(3,2,13) 86.8215 calculate D2E/DX2 analytically ! ! A21 A(3,2,14) 109.415 calculate D2E/DX2 analytically ! ! A22 A(3,2,16) 86.8171 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 96.2223 calculate D2E/DX2 analytically ! ! A24 A(6,2,13) 106.9362 calculate D2E/DX2 analytically ! ! A25 A(9,2,14) 53.5654 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4516 calculate D2E/DX2 analytically ! ! A27 A(10,2,13) 44.1409 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1407 calculate D2E/DX2 analytically ! ! A29 A(13,2,14) 59.4517 calculate D2E/DX2 analytically ! ! A30 A(13,2,16) 54.807 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 119.0047 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 118.8736 calculate D2E/DX2 analytically ! ! A33 A(2,6,15) 127.3289 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8206 calculate D2E/DX2 analytically ! ! A35 A(7,6,10) 131.0704 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0796 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5378 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2596 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6672 calculate D2E/DX2 analytically ! ! A40 A(10,6,15) 48.7972 calculate D2E/DX2 analytically ! ! A41 A(10,6,16) 49.2351 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5886 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 48.7966 calculate D2E/DX2 analytically ! ! A44 A(2,9,5) 49.2355 calculate D2E/DX2 analytically ! ! A45 A(2,9,12) 131.0704 calculate D2E/DX2 analytically ! ! A46 A(4,9,5) 43.5897 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 127.3294 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 87.0851 calculate D2E/DX2 analytically ! ! A49 A(4,9,13) 82.2508 calculate D2E/DX2 analytically ! ! A50 A(5,9,12) 85.5334 calculate D2E/DX2 analytically ! ! A51 A(5,9,13) 122.6639 calculate D2E/DX2 analytically ! ! A52 A(10,9,12) 119.0042 calculate D2E/DX2 analytically ! ! A53 A(10,9,13) 118.8771 calculate D2E/DX2 analytically ! ! A54 A(12,9,13) 113.8185 calculate D2E/DX2 analytically ! ! A55 A(1,10,6) 53.5671 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4532 calculate D2E/DX2 analytically ! ! A57 A(1,10,11) 109.4151 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 96.2264 calculate D2E/DX2 analytically ! ! A59 A(2,10,5) 44.1414 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1413 calculate D2E/DX2 analytically ! ! A61 A(2,10,11) 122.4776 calculate D2E/DX2 analytically ! ! A62 A(5,10,6) 59.4545 calculate D2E/DX2 analytically ! ! A63 A(5,10,8) 54.8095 calculate D2E/DX2 analytically ! ! A64 A(5,10,11) 86.8171 calculate D2E/DX2 analytically ! ! A65 A(5,10,14) 106.942 calculate D2E/DX2 analytically ! ! A66 A(6,10,9) 96.2268 calculate D2E/DX2 analytically ! ! A67 A(6,10,11) 109.4109 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 106.9382 calculate D2E/DX2 analytically ! ! A69 A(8,10,11) 86.8119 calculate D2E/DX2 analytically ! ! A70 A(9,10,11) 118.1896 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 120.5053 calculate D2E/DX2 analytically ! ! A72 A(11,10,14) 118.189 calculate D2E/DX2 analytically ! ! A73 A(2,14,7) 48.7974 calculate D2E/DX2 analytically ! ! A74 A(2,14,8) 49.2337 calculate D2E/DX2 analytically ! ! A75 A(2,14,15) 131.0737 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5899 calculate D2E/DX2 analytically ! ! A77 A(7,14,10) 127.3259 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.083 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2584 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5422 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.6672 calculate D2E/DX2 analytically ! ! A82 A(10,14,15) 119.0037 calculate D2E/DX2 analytically ! ! A83 A(10,14,16) 118.8766 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8187 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -18.0714 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -177.7603 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -134.0377 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) -113.6582 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,3) -164.488 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,6) 35.8231 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) 79.5457 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) 99.9252 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,3) 92.3952 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -67.2937 calculate D2E/DX2 analytically ! ! D11 D(12,1,2,14) -23.571 calculate D2E/DX2 analytically ! ! D12 D(12,1,2,16) -3.1916 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,6) 146.0854 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,8) 172.3775 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,11) -113.6719 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,14) 123.4886 calculate D2E/DX2 analytically ! ! D17 D(12,1,10,6) 177.5867 calculate D2E/DX2 analytically ! ! D18 D(12,1,10,8) -156.1212 calculate D2E/DX2 analytically ! ! D19 D(12,1,10,11) -82.1706 calculate D2E/DX2 analytically ! ! D20 D(12,1,10,14) 154.9899 calculate D2E/DX2 analytically ! ! D21 D(13,1,10,6) 118.6668 calculate D2E/DX2 analytically ! ! D22 D(13,1,10,8) 144.959 calculate D2E/DX2 analytically ! ! D23 D(13,1,10,11) -141.0905 calculate D2E/DX2 analytically ! ! D24 D(13,1,10,14) 96.0701 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) 177.7642 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) -35.8204 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,15) 67.3054 calculate D2E/DX2 analytically ! ! D28 D(3,2,6,7) 18.0753 calculate D2E/DX2 analytically ! ! D29 D(3,2,6,8) 164.4906 calculate D2E/DX2 analytically ! ! D30 D(3,2,6,15) -92.3835 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) 134.0446 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) -79.54 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,15) 23.5858 calculate D2E/DX2 analytically ! ! D34 D(13,2,6,7) 113.6674 calculate D2E/DX2 analytically ! ! D35 D(13,2,6,8) -99.9173 calculate D2E/DX2 analytically ! ! D36 D(13,2,6,15) 3.2085 calculate D2E/DX2 analytically ! ! D37 D(3,2,9,4) -82.166 calculate D2E/DX2 analytically ! ! D38 D(3,2,9,5) -141.0862 calculate D2E/DX2 analytically ! ! D39 D(3,2,9,12) -113.6662 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,4) 154.9946 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,5) 96.0745 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,12) 123.4945 calculate D2E/DX2 analytically ! ! D43 D(14,2,9,4) 177.5893 calculate D2E/DX2 analytically ! ! D44 D(14,2,9,5) 118.6692 calculate D2E/DX2 analytically ! ! D45 D(14,2,9,12) 146.0892 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,4) -156.1193 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,5) 144.9605 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,12) 172.3806 calculate D2E/DX2 analytically ! ! D49 D(3,2,10,5) -138.6306 calculate D2E/DX2 analytically ! ! D50 D(3,2,10,8) 138.6318 calculate D2E/DX2 analytically ! ! D51 D(3,2,10,11) 179.9938 calculate D2E/DX2 analytically ! ! D52 D(13,2,10,5) -97.2574 calculate D2E/DX2 analytically ! ! D53 D(13,2,10,8) -179.995 calculate D2E/DX2 analytically ! ! D54 D(13,2,10,11) -138.633 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,5) -179.9918 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.2707 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,11) 138.6327 calculate D2E/DX2 analytically ! ! D58 D(9,2,13,1) 51.7373 calculate D2E/DX2 analytically ! ! D59 D(1,2,14,7) -154.9906 calculate D2E/DX2 analytically ! ! D60 D(1,2,14,8) -96.0697 calculate D2E/DX2 analytically ! ! D61 D(1,2,14,15) -123.5049 calculate D2E/DX2 analytically ! ! D62 D(3,2,14,7) 82.1699 calculate D2E/DX2 analytically ! ! D63 D(3,2,14,8) 141.0908 calculate D2E/DX2 analytically ! ! D64 D(3,2,14,15) 113.6556 calculate D2E/DX2 analytically ! ! D65 D(9,2,14,7) -177.5771 calculate D2E/DX2 analytically ! ! D66 D(9,2,14,8) -118.6562 calculate D2E/DX2 analytically ! ! D67 D(9,2,14,15) -146.0913 calculate D2E/DX2 analytically ! ! D68 D(13,2,14,7) 156.132 calculate D2E/DX2 analytically ! ! D69 D(13,2,14,8) -144.9471 calculate D2E/DX2 analytically ! ! D70 D(13,2,14,15) -172.3823 calculate D2E/DX2 analytically ! ! D71 D(1,5,9,10) 116.2628 calculate D2E/DX2 analytically ! ! D72 D(7,6,10,1) -146.0917 calculate D2E/DX2 analytically ! ! D73 D(7,6,10,5) -172.3816 calculate D2E/DX2 analytically ! ! D74 D(7,6,10,9) -123.5036 calculate D2E/DX2 analytically ! ! D75 D(7,6,10,11) 113.6575 calculate D2E/DX2 analytically ! ! D76 D(15,6,10,1) -177.5752 calculate D2E/DX2 analytically ! ! D77 D(15,6,10,5) 156.1349 calculate D2E/DX2 analytically ! ! D78 D(15,6,10,9) -154.9871 calculate D2E/DX2 analytically ! ! D79 D(15,6,10,11) 82.174 calculate D2E/DX2 analytically ! ! D80 D(16,6,10,1) -118.6567 calculate D2E/DX2 analytically ! ! D81 D(16,6,10,5) -144.9467 calculate D2E/DX2 analytically ! ! D82 D(16,6,10,9) -96.0687 calculate D2E/DX2 analytically ! ! D83 D(16,6,10,11) 141.0924 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,2) 116.2751 calculate D2E/DX2 analytically ! ! D85 D(6,8,10,14) 51.7273 calculate D2E/DX2 analytically ! ! D86 D(4,9,10,6) -23.5724 calculate D2E/DX2 analytically ! ! D87 D(4,9,10,8) -3.192 calculate D2E/DX2 analytically ! ! D88 D(4,9,10,11) 92.39 calculate D2E/DX2 analytically ! ! D89 D(4,9,10,14) -67.2998 calculate D2E/DX2 analytically ! ! D90 D(12,9,10,6) -134.0394 calculate D2E/DX2 analytically ! ! D91 D(12,9,10,8) -113.659 calculate D2E/DX2 analytically ! ! D92 D(12,9,10,11) -18.0771 calculate D2E/DX2 analytically ! ! D93 D(12,9,10,14) -177.7668 calculate D2E/DX2 analytically ! ! D94 D(13,9,10,6) 79.5442 calculate D2E/DX2 analytically ! ! D95 D(13,9,10,8) 99.9246 calculate D2E/DX2 analytically ! ! D96 D(13,9,10,11) -164.4935 calculate D2E/DX2 analytically ! ! D97 D(13,9,10,14) 35.8168 calculate D2E/DX2 analytically ! ! D98 D(1,10,14,7) 23.5879 calculate D2E/DX2 analytically ! ! D99 D(1,10,14,15) 134.0483 calculate D2E/DX2 analytically ! ! D100 D(1,10,14,16) -79.5368 calculate D2E/DX2 analytically ! ! D101 D(5,10,14,7) 3.2111 calculate D2E/DX2 analytically ! ! D102 D(5,10,14,15) 113.6716 calculate D2E/DX2 analytically ! ! D103 D(5,10,14,16) -99.9135 calculate D2E/DX2 analytically ! ! D104 D(9,10,14,7) 67.3109 calculate D2E/DX2 analytically ! ! D105 D(9,10,14,15) 177.7714 calculate D2E/DX2 analytically ! ! D106 D(9,10,14,16) -35.8137 calculate D2E/DX2 analytically ! ! D107 D(11,10,14,7) -92.3789 calculate D2E/DX2 analytically ! ! D108 D(11,10,14,15) 18.0815 calculate D2E/DX2 analytically ! ! D109 D(11,10,14,16) 164.4964 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 -0.112042 -0.486392 -2.426972 2 6 0 -0.380939 0.723142 -3.055312 3 1 0 -0.457159 0.732473 -4.128419 4 1 0 -0.276491 -1.402572 -2.966734 5 1 0 -0.279536 -0.570020 -1.369175 6 6 0 -0.136134 1.925773 -2.404294 7 1 0 -0.318997 2.848496 -2.926708 8 1 0 -0.305053 1.986033 -1.345128 9 6 0 1.906220 -0.467046 -2.335855 10 6 0 2.150957 0.735642 -1.684913 11 1 0 2.227071 0.726408 -0.611797 12 1 0 2.089064 -1.389717 -1.813349 13 1 0 2.075180 -0.527445 -3.395006 14 6 0 1.882141 1.945101 -2.313366 15 1 0 2.046698 2.861341 -1.773743 16 1 0 2.049619 2.028561 -3.371179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389277 0.000000 3 H 2.121239 1.075850 0.000000 4 H 1.075998 2.130121 2.437328 0.000000 5 H 1.074236 2.127348 3.056381 1.801484 0.000000 6 C 2.412392 1.389272 2.121233 3.378449 2.705738 7 H 3.378468 2.130143 2.437366 4.251470 3.756824 8 H 2.705647 2.127294 3.056347 3.756736 2.556294 9 C 2.020410 2.676801 3.199639 2.457121 2.392196 10 C 2.676786 2.879001 3.573933 3.479587 2.777001 11 H 3.199562 3.573863 4.423998 4.043033 2.921887 12 H 2.457111 3.479592 4.043079 2.631789 2.545477 13 H 2.392219 2.777027 2.921990 2.545510 3.106523 14 C 3.146718 2.676789 3.199564 4.036521 3.448214 15 H 4.036605 3.479617 4.043003 5.000139 4.165246 16 H 3.448085 2.776960 2.921848 4.164978 4.023134 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074242 1.801509 0.000000 9 C 3.146661 4.036523 3.448023 0.000000 10 C 2.676697 3.479494 2.776853 1.389274 0.000000 11 H 3.199416 4.042838 2.921658 2.121240 1.075851 12 H 4.036483 5.000078 4.164938 1.075995 2.130135 13 H 3.448144 4.165137 4.023068 1.074242 2.127334 14 C 2.020415 2.457096 2.392275 2.412372 1.389247 15 H 2.457161 2.631731 2.545704 3.378441 2.130107 16 H 2.392269 2.545622 3.106634 2.705644 2.127299 11 12 13 14 15 11 H 0.000000 12 H 2.437367 0.000000 13 H 3.056382 1.801483 0.000000 14 C 2.121209 3.378438 2.705678 0.000000 15 H 2.437333 4.251453 3.756751 1.075996 0.000000 16 H 3.056351 3.756728 2.556245 1.074235 1.801481 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 0.977458 -1.205879 -0.256701 2 6 0 1.412499 0.000498 0.277606 3 1 0 1.804412 0.000681 1.279533 4 1 0 1.301523 -2.125270 0.198792 5 1 0 0.823300 -1.277980 -1.317370 6 6 0 0.976588 1.206512 -0.256797 7 1 0 1.300018 2.126199 0.198554 8 1 0 0.822363 1.278313 -1.317483 9 6 0 -0.976630 -1.206519 0.256715 10 6 0 -1.412453 -0.000447 -0.277635 11 1 0 -1.804270 -0.000533 -1.279601 12 1 0 -1.300070 -2.126151 -0.198729 13 1 0 -0.822448 -1.278459 1.317397 14 6 0 -0.977456 1.205853 0.256804 15 1 0 -1.301584 2.125302 -0.198524 16 1 0 -0.823278 1.277786 1.317481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906323 4.0338074 2.4716442 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 231.7598030154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687468. SCF Done: E(RHF) = -231.619322470 A.U. after 1 cycles Convg = 0.9105D-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 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.06D-12 6.84D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.39D-13 1.50D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.36D-14 5.80D-08. 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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 303 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20678 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34111 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53027 0.53983 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88001 0.88842 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14695 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45970 1.48848 1.61268 1.62737 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95844 2.00059 2.28245 2.30807 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373134 0.438448 -0.042381 0.387640 0.397081 -0.112838 2 C 0.438448 5.303752 0.407695 -0.044489 -0.049719 0.438444 3 H -0.042381 0.407695 0.468738 -0.002379 0.002274 -0.042382 4 H 0.387640 -0.044489 -0.002379 0.471775 -0.024077 0.003386 5 H 0.397081 -0.049719 0.002274 -0.024077 0.474385 0.000556 6 C -0.112838 0.438444 -0.042382 0.003386 0.000556 5.373153 7 H 0.003386 -0.044485 -0.002379 -0.000062 -0.000042 0.387640 8 H 0.000555 -0.049730 0.002274 -0.000042 0.001854 0.397083 9 C 0.093323 -0.055808 0.000217 -0.010550 -0.021008 -0.018451 10 C -0.055807 -0.052668 0.000010 0.001084 -0.006388 -0.055821 11 H 0.000217 0.000010 0.000004 -0.000016 0.000398 0.000217 12 H -0.010550 0.001084 -0.000016 -0.000292 -0.000563 0.000187 13 H -0.021004 -0.006386 0.000397 -0.000563 0.000959 0.000461 14 C -0.018448 -0.055807 0.000217 0.000187 0.000460 0.093320 15 H 0.000187 0.001083 -0.000016 0.000000 -0.000011 -0.010549 16 H 0.000461 -0.006386 0.000398 -0.000011 -0.000005 -0.021002 7 8 9 10 11 12 1 C 0.003386 0.000555 0.093323 -0.055807 0.000217 -0.010550 2 C -0.044485 -0.049730 -0.055808 -0.052668 0.000010 0.001084 3 H -0.002379 0.002274 0.000217 0.000010 0.000004 -0.000016 4 H -0.000062 -0.000042 -0.010550 0.001084 -0.000016 -0.000292 5 H -0.000042 0.001854 -0.021008 -0.006388 0.000398 -0.000563 6 C 0.387640 0.397083 -0.018451 -0.055821 0.000217 0.000187 7 H 0.471763 -0.024074 0.000187 0.001084 -0.000016 0.000000 8 H -0.024074 0.474394 0.000461 -0.006389 0.000398 -0.000011 9 C 0.000187 0.000461 5.373146 0.438449 -0.042379 0.387641 10 C 0.001084 -0.006389 0.438449 5.303759 0.407694 -0.044487 11 H -0.000016 0.000398 -0.042379 0.407694 0.468736 -0.002379 12 H 0.000000 -0.000011 0.387641 -0.044487 -0.002379 0.471770 13 H -0.000011 -0.000005 0.397082 -0.049722 0.002274 -0.024077 14 C -0.010552 -0.021004 -0.112842 0.438440 -0.042384 0.003386 15 H -0.000292 -0.000563 0.003386 -0.044489 -0.002379 -0.000062 16 H -0.000563 0.000959 0.000555 -0.049725 0.002274 -0.000042 13 14 15 16 1 C -0.021004 -0.018448 0.000187 0.000461 2 C -0.006386 -0.055807 0.001083 -0.006386 3 H 0.000397 0.000217 -0.000016 0.000398 4 H -0.000563 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000461 0.093320 -0.010549 -0.021002 7 H -0.000011 -0.010552 -0.000292 -0.000563 8 H -0.000005 -0.021004 -0.000563 0.000959 9 C 0.397082 -0.112842 0.003386 0.000555 10 C -0.049722 0.438440 -0.044489 -0.049725 11 H 0.002274 -0.042384 -0.002379 0.002274 12 H -0.024077 0.003386 -0.000062 -0.000042 13 H 0.474385 0.000555 -0.000042 0.001854 14 C 0.000555 5.373148 0.387644 0.397083 15 H -0.000042 0.387644 0.471764 -0.024076 16 H 0.001854 0.397083 -0.024076 0.474384 Mulliken atomic charges: 1 1 C -0.433403 2 C -0.225040 3 H 0.207329 4 H 0.218410 5 H 0.223845 6 C -0.433403 7 H 0.218416 8 H 0.223840 9 C -0.433409 10 C -0.225024 11 H 0.207332 12 H 0.218412 13 H 0.223843 14 C -0.433405 15 H 0.218415 16 H 0.223843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008852 2 C -0.017711 6 C 0.008852 9 C 0.008846 10 C -0.017693 14 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084255 2 C -0.212495 3 H 0.027442 4 H 0.018007 5 H -0.009721 6 C 0.084232 7 H 0.018021 8 H -0.009726 9 C 0.084191 10 C -0.212471 11 H 0.027443 12 H 0.018017 13 H -0.009717 14 C 0.084222 15 H 0.018021 16 H -0.009720 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092541 2 C -0.185053 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092526 7 H 0.000000 8 H 0.000000 9 C 0.092490 10 C -0.185028 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092524 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6421 ZZ= -36.8765 XY= -0.0032 XZ= 2.0256 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4103 YY= 3.3223 ZZ= 2.0880 XY= -0.0032 XZ= 2.0256 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.0005 ZZZ= -0.0002 XYY= -0.0006 XXY= 0.0007 XXZ= 0.0006 XZZ= -0.0002 YZZ= -0.0004 YYZ= 0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6382 YYYY= -308.2337 ZZZZ= -86.4939 XXXY= -0.0222 XXXZ= 13.2381 YYYX= -0.0069 YYYZ= 0.0049 ZZZX= 2.6536 ZZZY= 0.0013 XXYY= -111.4827 XXZZ= -73.4616 YYZZ= -68.8238 XXYZ= 0.0017 YYXZ= 4.0261 ZZXY= -0.0009 N-N= 2.317598030154D+02 E-N=-1.001860452723D+03 KE= 2.312267605182D+02 Exact polarizability: 64.161 -0.003 70.940 5.803 0.002 49.763 Approx polarizability: 63.868 -0.003 69.190 7.399 0.003 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9309 -1.6408 0.0003 0.0004 0.0007 0.7927 Low frequencies --- 1.4901 209.5384 396.0091 ****** 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 -- -817.9309 209.5384 396.0091 Red. masses -- 9.8848 2.2190 6.7659 Frc consts -- 3.8963 0.0574 0.6252 IR Inten -- 5.8601 1.5754 0.0000 Raman Activ -- 0.0000 0.0000 16.9080 Depolar (P) -- 0.6590 0.3852 0.3840 Depolar (U) -- 0.7945 0.5562 0.5549 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 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2129 421.9990 497.0458 Red. masses -- 4.3765 1.9980 1.8039 Frc consts -- 0.4532 0.2096 0.2626 IR Inten -- 0.0000 6.3586 0.0000 Raman Activ -- 17.2179 0.0000 3.8815 Depolar (P) -- 0.7500 0.7466 0.5423 Depolar (U) -- 0.8571 0.8549 0.7033 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 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0810 574.8047 876.1944 Red. masses -- 1.5774 2.6371 1.6031 Frc consts -- 0.2592 0.5134 0.7251 IR Inten -- 1.2922 0.0000 171.8105 Raman Activ -- 0.0000 36.2104 0.0002 Depolar (P) -- 0.7303 0.7495 0.7174 Depolar (U) -- 0.8441 0.8568 0.8354 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 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 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 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6434 905.2892 909.6662 Red. masses -- 1.3913 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0028 30.2065 0.0003 Raman Activ -- 9.7529 0.0000 0.7398 Depolar (P) -- 0.7222 0.7500 0.7500 Depolar (U) -- 0.8387 0.8571 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 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.31 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 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 12 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1679 1087.1739 1097.1345 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7939 1.3559 0.9030 IR Inten -- 3.4827 0.0000 38.3972 Raman Activ -- 0.0000 36.4244 0.0000 Depolar (P) -- 0.2032 0.1282 0.1319 Depolar (U) -- 0.3378 0.2272 0.2331 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 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 4 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.02 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 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.02 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 -- 1107.4519 1135.3528 1137.3216 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2933 0.7820 IR Inten -- 0.0000 4.2954 2.7766 Raman Activ -- 3.5583 0.0000 0.0000 Depolar (P) -- 0.7500 0.6423 0.6278 Depolar (U) -- 0.8571 0.7822 0.7713 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 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 4 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9515 1221.9682 1247.3819 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9849 12.6154 7.7136 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 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 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 10 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1650 1367.8729 1391.5298 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2698 1.6089 2.1355 IR Inten -- 6.2015 2.9415 0.0000 Raman Activ -- 0.0000 0.0000 23.8831 Depolar (P) -- 0.6426 0.3803 0.2108 Depolar (U) -- 0.7824 0.5510 0.3482 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 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9088 1414.4016 1575.2465 Red. masses -- 1.3654 1.9618 1.4006 Frc consts -- 1.6037 2.3123 2.0477 IR Inten -- 0.0000 1.1724 4.9092 Raman Activ -- 26.1082 0.0010 0.0000 Depolar (P) -- 0.7500 0.7481 0.6720 Depolar (U) -- 0.8571 0.8559 0.8039 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 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.19 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 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 12 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9752 1677.7141 1679.4479 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8904 2.3752 2.0326 IR Inten -- 0.0000 0.1985 11.5202 Raman Activ -- 18.3085 0.0000 0.0004 Depolar (P) -- 0.7500 0.7500 0.7472 Depolar (U) -- 0.8571 0.8571 0.8553 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 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 11 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 12 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.32 0.05 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6991 1731.9965 3299.1677 Red. masses -- 1.2185 2.5171 1.0604 Frc consts -- 2.0280 4.4487 6.8006 IR Inten -- 0.0003 0.0000 18.9912 Raman Activ -- 18.7599 3.3261 0.0028 Depolar (P) -- 0.7470 0.7500 0.5231 Depolar (U) -- 0.8552 0.8571 0.6869 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 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 8 1 -0.07 -0.32 -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 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 14 6 0.01 0.06 0.03 -0.02 -0.12 -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 -0.26 34 35 36 A A A Frequencies -- 3299.6596 3303.9693 3306.0281 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0009 0.0002 42.1814 Raman Activ -- 48.7316 149.0674 0.0006 Depolar (P) -- 0.7500 0.2689 0.4583 Depolar (U) -- 0.8571 0.4238 0.6285 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 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 4 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.05 -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 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 12 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.30 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 -- 3316.8777 3319.4601 3372.4796 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4692 IR Inten -- 26.5820 0.0000 6.2257 Raman Activ -- 0.0002 320.1349 0.0001 Depolar (P) -- 0.0839 0.1413 0.7499 Depolar (U) -- 0.1548 0.2477 0.8571 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 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -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 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1084 3378.4754 3382.9931 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0001 0.0000 43.3068 Raman Activ -- 124.6896 93.2595 0.0003 Depolar (P) -- 0.6441 0.7498 0.6249 Depolar (U) -- 0.7835 0.8570 0.7691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 4 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 5 1 0.06 0.03 0.33 0.06 0.03 0.39 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.10 0.30 0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.36 -0.05 0.02 -0.36 -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 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.36 0.05 -0.03 0.36 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.27 -0.13 -0.10 0.29 -0.14 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.33 -0.06 -0.03 -0.39 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13565 447.40391 730.17839 X 0.99990 -0.00022 0.01382 Y 0.00022 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59063 4.03381 2.47164 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77211 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.77 603.15 607.16 715.14 (Kelvin) 759.79 827.01 1260.65 1261.29 1302.51 1308.81 1466.35 1564.20 1578.53 1593.37 1633.52 1636.35 1676.10 1758.14 1794.70 1823.17 1968.06 2002.10 2031.42 2035.01 2266.43 2310.64 2413.85 2416.35 2418.15 2491.95 4746.76 4747.47 4753.67 4756.63 4772.24 4775.96 4852.24 4860.34 4860.87 4867.37 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813629D-57 -57.089574 -131.453602 Total V=0 0.129355D+14 13.111785 30.191000 Vib (Bot) 0.216994D-69 -69.663553 -160.406259 Vib (Bot) 1 0.948051D+00 -0.023168 -0.053347 Vib (Bot) 2 0.451392D+00 -0.345446 -0.795418 Vib (Bot) 3 0.419107D+00 -0.377675 -0.869630 Vib (Bot) 4 0.415453D+00 -0.381478 -0.878385 Vib (Bot) 5 0.331526D+00 -0.479483 -1.104049 Vib (Bot) 6 0.303390D+00 -0.517998 -1.192735 Vib (Bot) 7 0.266481D+00 -0.574334 -1.322454 Vib (V=0) 0.344989D+01 0.537806 1.238343 Vib (V=0) 1 0.157182D+01 0.196403 0.452235 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115242D+01 0.061610 0.141863 Vib (V=0) 4 0.115008D+01 0.060727 0.139830 Vib (V=0) 5 0.109992D+01 0.041363 0.095242 Vib (V=0) 6 0.108485D+01 0.035368 0.081439 Vib (V=0) 7 0.106658D+01 0.027993 0.064456 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128287D+06 5.108182 11.762024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001342 0.000000794 -0.000006967 2 6 0.000009141 0.000000728 -0.000004482 3 1 0.000004160 -0.000001021 -0.000001107 4 1 -0.000001458 -0.000000397 0.000007198 5 1 -0.000001371 0.000005344 0.000002991 6 6 -0.000009554 -0.000000383 -0.000002179 7 1 -0.000003027 -0.000002217 0.000007344 8 1 0.000005619 0.000003511 -0.000000757 9 6 -0.000000132 0.000000892 0.000000010 10 6 0.000003744 -0.000020527 0.000009116 11 1 0.000000032 -0.000001432 0.000000164 12 1 0.000000200 -0.000000644 -0.000003823 13 1 0.000000908 0.000004678 0.000000924 14 6 0.000000526 0.000011478 0.000000113 15 1 -0.000005045 0.000001416 -0.000004317 16 1 -0.000002400 -0.000002220 -0.000004230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020527 RMS 0.000005090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009657 RMS 0.000001305 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 --- -0.02906 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06519 0.06735 0.08432 0.20350 0.23353 Eigenvalues --- 0.24012 0.25623 0.26215 0.26927 0.27649 Eigenvalues --- 0.28061 0.29712 0.31585 0.32478 0.32813 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R24 R15 1 -0.30834 0.30833 -0.20180 0.20178 -0.20127 R22 R26 R7 R23 R16 1 0.20126 0.12490 -0.12489 0.12237 -0.12234 Angle between quadratic step and forces= 61.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006802 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R4 3.81802 0.00000 0.00000 0.00004 0.00004 3.81806 R5 5.05839 0.00000 0.00000 -0.00005 -0.00005 5.05834 R6 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R7 4.52064 0.00000 0.00000 0.00006 0.00006 4.52070 R8 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62534 R10 5.05842 0.00000 0.00000 -0.00008 -0.00008 5.05834 R11 5.44052 0.00000 0.00000 0.00002 0.00002 5.44054 R12 5.24782 0.00000 0.00000 -0.00029 -0.00029 5.24753 R13 5.05840 0.00000 0.00000 -0.00005 -0.00005 5.05834 R14 5.24769 0.00000 0.00000 -0.00016 -0.00016 5.24753 R15 4.64329 0.00000 0.00000 0.00002 0.00002 4.64331 R16 4.52059 0.00000 0.00000 0.00011 0.00011 4.52070 R17 5.24777 0.00000 0.00000 -0.00024 -0.00024 5.24753 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R20 5.05822 0.00000 0.00000 0.00012 0.00012 5.05834 R21 3.81803 0.00000 0.00000 0.00003 0.00003 3.81806 R22 4.64336 0.00000 0.00000 -0.00005 -0.00005 4.64331 R23 4.52073 0.00000 0.00000 -0.00003 -0.00003 4.52070 R24 4.64324 0.00000 0.00000 0.00007 0.00007 4.64331 R25 5.24749 0.00000 0.00000 0.00004 0.00004 5.24753 R26 4.52074 0.00000 0.00000 -0.00004 -0.00004 4.52070 R27 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R28 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R29 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R31 2.62530 0.00001 0.00000 0.00004 0.00004 2.62534 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A2 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A3 2.22233 0.00000 0.00000 -0.00005 -0.00005 2.22228 A4 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A5 2.28762 0.00000 0.00000 0.00001 0.00001 2.28763 A6 1.51993 0.00000 0.00000 -0.00012 -0.00012 1.51981 A7 1.49285 0.00000 0.00000 0.00012 0.00012 1.49297 A8 1.43553 0.00000 0.00000 0.00016 0.00016 1.43568 A9 2.14086 0.00000 0.00000 0.00005 0.00005 2.14092 A10 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A11 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A12 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A13 2.06279 0.00000 0.00000 0.00003 0.00003 2.06283 A14 2.10321 0.00000 0.00000 -0.00007 -0.00007 2.10314 A15 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A16 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A18 1.90973 0.00000 0.00000 -0.00010 -0.00010 1.90962 A19 2.13773 0.00000 0.00000 -0.00007 -0.00007 2.13767 A20 1.51532 0.00000 0.00000 -0.00012 -0.00012 1.51520 A21 1.90965 0.00000 0.00000 -0.00003 -0.00003 1.90962 A22 1.51524 0.00000 0.00000 -0.00004 -0.00004 1.51520 A23 1.67940 0.00000 0.00000 0.00004 0.00004 1.67943 A24 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A25 0.93489 0.00000 0.00000 0.00000 0.00000 0.93489 A26 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A27 0.77040 0.00000 0.00000 0.00000 0.00000 0.77041 A28 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A29 1.03763 0.00000 0.00000 -0.00002 -0.00002 1.03761 A30 0.95656 0.00000 0.00000 -0.00005 -0.00005 0.95651 A31 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A32 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A33 2.22231 0.00000 0.00000 -0.00003 -0.00003 2.22228 A34 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A35 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A36 1.51983 0.00000 0.00000 -0.00002 -0.00002 1.51981 A37 1.49292 0.00000 0.00000 0.00006 0.00006 1.49297 A38 1.43570 0.00000 0.00000 -0.00002 -0.00002 1.43568 A39 2.14095 0.00000 0.00000 -0.00003 -0.00003 2.14092 A40 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A41 0.85932 0.00000 0.00000 -0.00001 -0.00001 0.85930 A42 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A43 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A44 0.85932 0.00000 0.00000 -0.00002 -0.00002 0.85930 A45 2.28761 0.00000 0.00000 0.00002 0.00002 2.28763 A46 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A47 2.22232 0.00000 0.00000 -0.00004 -0.00004 2.22228 A48 1.51992 0.00000 0.00000 -0.00011 -0.00011 1.51981 A49 1.43555 0.00000 0.00000 0.00014 0.00014 1.43568 A50 1.49284 0.00000 0.00000 0.00013 0.00013 1.49297 A51 2.14089 0.00000 0.00000 0.00003 0.00003 2.14092 A52 2.07702 0.00000 0.00000 0.00006 0.00006 2.07707 A53 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A54 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A55 0.93492 0.00000 0.00000 -0.00003 -0.00003 0.93489 A56 1.03765 0.00000 0.00000 -0.00004 -0.00004 1.03761 A57 1.90965 0.00000 0.00000 -0.00003 -0.00003 1.90962 A58 1.67947 0.00000 0.00000 -0.00003 -0.00003 1.67943 A59 0.77041 0.00000 0.00000 -0.00001 -0.00001 0.77041 A60 0.77041 0.00000 0.00000 0.00000 0.00000 0.77041 A61 2.13764 0.00000 0.00000 0.00003 0.00003 2.13767 A62 1.03768 0.00000 0.00000 -0.00007 -0.00007 1.03761 A63 0.95661 0.00000 0.00000 -0.00010 -0.00010 0.95651 A64 1.51524 0.00000 0.00000 -0.00004 -0.00004 1.51520 A65 1.86649 0.00000 0.00000 -0.00009 -0.00009 1.86640 A66 1.67948 0.00000 0.00000 -0.00004 -0.00004 1.67943 A67 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A68 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A69 1.51515 0.00000 0.00000 0.00005 0.00005 1.51520 A70 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A71 2.10321 0.00000 0.00000 -0.00007 -0.00007 2.10314 A72 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A73 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A74 0.85929 0.00000 0.00000 0.00001 0.00001 0.85930 A75 2.28767 0.00000 0.00000 -0.00003 -0.00003 2.28763 A76 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76077 A77 2.22226 0.00000 0.00000 0.00002 0.00002 2.22228 A78 1.51989 0.00000 0.00000 -0.00008 -0.00008 1.51981 A79 1.43568 0.00000 0.00000 0.00000 0.00000 1.43568 A80 1.49299 0.00000 0.00000 -0.00002 -0.00002 1.49297 A81 2.14095 0.00000 0.00000 -0.00003 -0.00003 2.14092 A82 2.07701 0.00000 0.00000 0.00007 0.00007 2.07707 A83 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A84 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31541 0.00000 0.00000 -0.00016 -0.00016 -0.31556 D2 -3.10250 0.00000 0.00000 -0.00018 -0.00018 -3.10268 D3 -2.33940 0.00000 0.00000 -0.00013 -0.00013 -2.33952 D4 -1.98371 0.00000 0.00000 -0.00013 -0.00013 -1.98384 D5 -2.87086 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D6 0.62523 0.00000 0.00000 -0.00020 -0.00020 0.62503 D7 1.38833 0.00000 0.00000 -0.00014 -0.00014 1.38819 D8 1.74402 0.00000 0.00000 -0.00015 -0.00015 1.74388 D9 1.61260 0.00000 0.00000 -0.00030 -0.00030 1.61230 D10 -1.17450 0.00000 0.00000 -0.00032 -0.00032 -1.17482 D11 -0.41139 0.00000 0.00000 -0.00026 -0.00026 -0.41166 D12 -0.05570 0.00000 0.00000 -0.00027 -0.00027 -0.05597 D13 2.54967 0.00000 0.00000 0.00022 0.00022 2.54989 D14 3.00855 0.00000 0.00000 0.00023 0.00023 3.00879 D15 -1.98395 0.00000 0.00000 0.00029 0.00029 -1.98366 D16 2.15528 0.00000 0.00000 0.00027 0.00027 2.15555 D17 3.09947 0.00000 0.00000 -0.00017 -0.00017 3.09930 D18 -2.72483 0.00000 0.00000 -0.00016 -0.00016 -2.72499 D19 -1.43415 0.00000 0.00000 -0.00010 -0.00010 -1.43425 D20 2.70508 0.00000 0.00000 -0.00012 -0.00012 2.70496 D21 2.07113 0.00000 0.00000 -0.00016 -0.00016 2.07097 D22 2.53001 0.00000 0.00000 -0.00015 -0.00015 2.52987 D23 -2.46249 0.00000 0.00000 -0.00009 -0.00009 -2.46258 D24 1.67674 0.00000 0.00000 -0.00011 -0.00011 1.67663 D25 3.10257 0.00000 0.00000 0.00011 0.00011 3.10268 D26 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D27 1.17470 0.00000 0.00000 0.00012 0.00012 1.17482 D28 0.31547 0.00000 0.00000 0.00009 0.00009 0.31556 D29 2.87090 0.00000 0.00000 0.00013 0.00013 2.87103 D30 -1.61240 0.00000 0.00000 0.00009 0.00009 -1.61230 D31 2.33952 0.00000 0.00000 0.00000 0.00000 2.33952 D32 -1.38824 0.00000 0.00000 0.00004 0.00004 -1.38819 D33 0.41165 0.00000 0.00000 0.00001 0.00001 0.41166 D34 1.98387 0.00000 0.00000 -0.00003 -0.00003 1.98384 D35 -1.74389 0.00000 0.00000 0.00001 0.00001 -1.74388 D36 0.05600 0.00000 0.00000 -0.00003 -0.00003 0.05597 D37 -1.43407 0.00000 0.00000 -0.00018 -0.00018 -1.43425 D38 -2.46242 0.00000 0.00000 -0.00016 -0.00016 -2.46258 D39 -1.98385 0.00000 0.00000 0.00019 0.00019 -1.98366 D40 2.70517 0.00000 0.00000 -0.00020 -0.00020 2.70496 D41 1.67682 0.00000 0.00000 -0.00018 -0.00018 1.67663 D42 2.15539 0.00000 0.00000 0.00017 0.00017 2.15555 D43 3.09952 0.00000 0.00000 -0.00021 -0.00021 3.09930 D44 2.07117 0.00000 0.00000 -0.00020 -0.00020 2.07097 D45 2.54974 0.00000 0.00000 0.00016 0.00016 2.54989 D46 -2.72480 0.00000 0.00000 -0.00019 -0.00019 -2.72499 D47 2.53004 0.00000 0.00000 -0.00017 -0.00017 2.52987 D48 3.00861 0.00000 0.00000 0.00018 0.00018 3.00879 D49 -2.41956 0.00000 0.00000 -0.00009 -0.00009 -2.41965 D50 2.41958 0.00000 0.00000 0.00007 0.00007 2.41965 D51 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D52 -1.69746 0.00000 0.00000 -0.00024 -0.00024 -1.69770 D53 -3.14151 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D54 -2.41960 0.00000 0.00000 -0.00005 -0.00005 -2.41965 D55 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D56 1.69769 0.00000 0.00000 0.00001 0.00001 1.69770 D57 2.41960 0.00000 0.00000 0.00005 0.00005 2.41965 D58 0.90299 0.00000 0.00000 -0.00017 -0.00017 0.90281 D59 -2.70510 0.00000 0.00000 0.00013 0.00013 -2.70496 D60 -1.67673 0.00000 0.00000 0.00010 0.00010 -1.67663 D61 -2.15557 0.00000 0.00000 0.00001 0.00001 -2.15555 D62 1.43413 0.00000 0.00000 0.00011 0.00011 1.43425 D63 2.46250 0.00000 0.00000 0.00008 0.00008 2.46258 D64 1.98366 0.00000 0.00000 -0.00001 -0.00001 1.98366 D65 -3.09931 0.00000 0.00000 0.00000 0.00000 -3.09930 D66 -2.07094 0.00000 0.00000 -0.00003 -0.00003 -2.07097 D67 -2.54978 0.00000 0.00000 -0.00012 -0.00012 -2.54989 D68 2.72502 0.00000 0.00000 -0.00003 -0.00003 2.72499 D69 -2.52980 0.00000 0.00000 -0.00006 -0.00006 -2.52987 D70 -3.00864 0.00000 0.00000 -0.00015 -0.00015 -3.00879 D71 2.02917 0.00000 0.00000 0.00024 0.00024 2.02941 D72 -2.54978 0.00000 0.00000 -0.00011 -0.00011 -2.54989 D73 -3.00863 0.00000 0.00000 -0.00016 -0.00016 -3.00879 D74 -2.15554 0.00000 0.00000 -0.00001 -0.00001 -2.15555 D75 1.98370 0.00000 0.00000 -0.00004 -0.00004 1.98366 D76 -3.09927 0.00000 0.00000 -0.00003 -0.00003 -3.09930 D77 2.72507 0.00000 0.00000 -0.00008 -0.00008 2.72499 D78 -2.70504 0.00000 0.00000 0.00007 0.00007 -2.70496 D79 1.43421 0.00000 0.00000 0.00004 0.00004 1.43425 D80 -2.07095 0.00000 0.00000 -0.00002 -0.00002 -2.07097 D81 -2.52980 0.00000 0.00000 -0.00007 -0.00007 -2.52987 D82 -1.67671 0.00000 0.00000 0.00008 0.00008 -1.67663 D83 2.46253 0.00000 0.00000 0.00005 0.00005 2.46258 D84 2.02938 0.00000 0.00000 0.00002 0.00002 2.02941 D85 0.90281 0.00000 0.00000 0.00000 0.00000 0.90281 D86 -0.41142 0.00000 0.00000 -0.00024 -0.00024 -0.41166 D87 -0.05571 0.00000 0.00000 -0.00026 -0.00026 -0.05597 D88 1.61251 0.00000 0.00000 -0.00021 -0.00021 1.61230 D89 -1.17460 0.00000 0.00000 -0.00021 -0.00021 -1.17482 D90 -2.33943 0.00000 0.00000 -0.00010 -0.00010 -2.33952 D91 -1.98372 0.00000 0.00000 -0.00012 -0.00012 -1.98384 D92 -0.31550 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D93 -3.10262 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D94 1.38831 0.00000 0.00000 -0.00012 -0.00012 1.38819 D95 1.74401 0.00000 0.00000 -0.00014 -0.00014 1.74388 D96 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D97 0.62512 0.00000 0.00000 -0.00009 -0.00009 0.62503 D98 0.41169 0.00000 0.00000 -0.00003 -0.00003 0.41166 D99 2.33958 0.00000 0.00000 -0.00006 -0.00006 2.33952 D100 -1.38818 0.00000 0.00000 -0.00001 -0.00001 -1.38819 D101 0.05604 0.00000 0.00000 -0.00007 -0.00007 0.05597 D102 1.98394 0.00000 0.00000 -0.00010 -0.00010 1.98384 D103 -1.74382 0.00000 0.00000 -0.00006 -0.00006 -1.74388 D104 1.17480 0.00000 0.00000 0.00002 0.00002 1.17482 D105 3.10270 0.00000 0.00000 -0.00001 -0.00001 3.10268 D106 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D107 -1.61232 0.00000 0.00000 0.00001 0.00001 -1.61230 D108 0.31558 0.00000 0.00000 -0.00002 -0.00002 0.31556 D109 2.87100 0.00000 0.00000 0.00003 0.00003 2.87103 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-7.540852D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,3) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,13) 2.777 -DE/DX = 0.0 ! ! R13 R(2,14) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.777 -DE/DX = 0.0 ! ! R15 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R16 R(5,9) 2.3922 -DE/DX = 0.0 ! ! R17 R(5,10) 2.777 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,10) 2.6767 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.076 -DE/DX = 0.0 ! ! R29 R(9,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,11) 1.0759 -DE/DX = 0.0 ! ! R31 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0024 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8787 -DE/DX = 0.0 ! ! A3 A(2,1,12) 127.3302 -DE/DX = 0.0 ! ! A4 A(4,1,5) 113.8188 -DE/DX = 0.0 ! ! A5 A(4,1,10) 131.0711 -DE/DX = 0.0 ! ! A6 A(4,1,12) 87.0855 -DE/DX = 0.0 ! ! A7 A(4,1,13) 85.534 -DE/DX = 0.0 ! ! A8 A(5,1,12) 82.2495 -DE/DX = 0.0 ! ! A9 A(5,1,13) 122.6624 -DE/DX = 0.0 ! ! A10 A(10,1,12) 48.7972 -DE/DX = 0.0 ! ! A11 A(10,1,13) 49.2352 -DE/DX = 0.0 ! ! A12 A(12,1,13) 43.5896 -DE/DX = 0.0 ! ! A13 A(1,2,3) 118.1894 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.505 -DE/DX = 0.0 ! ! A15 A(1,2,14) 96.2255 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9362 -DE/DX = 0.0 ! ! A17 A(3,2,6) 118.1892 -DE/DX = 0.0 ! ! A18 A(3,2,9) 109.4193 -DE/DX = 0.0 ! ! A19 A(3,2,10) 122.4831 -DE/DX = 0.0 ! ! A20 A(3,2,13) 86.8215 -DE/DX = 0.0 ! ! A21 A(3,2,14) 109.415 -DE/DX = 0.0 ! ! A22 A(3,2,16) 86.8171 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2223 -DE/DX = 0.0 ! ! A24 A(6,2,13) 106.9362 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.5654 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4516 -DE/DX = 0.0 ! ! A27 A(10,2,13) 44.1409 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1407 -DE/DX = 0.0 ! ! A29 A(13,2,14) 59.4517 -DE/DX = 0.0 ! ! A30 A(13,2,16) 54.807 -DE/DX = 0.0 ! ! A31 A(2,6,7) 119.0047 -DE/DX = 0.0 ! ! A32 A(2,6,8) 118.8736 -DE/DX = 0.0 ! ! A33 A(2,6,15) 127.3289 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8206 -DE/DX = 0.0 ! ! A35 A(7,6,10) 131.0704 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0796 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5378 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2596 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6672 -DE/DX = 0.0 ! ! A40 A(10,6,15) 48.7972 -DE/DX = 0.0 ! ! A41 A(10,6,16) 49.2351 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5886 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.7966 -DE/DX = 0.0 ! ! A44 A(2,9,5) 49.2355 -DE/DX = 0.0 ! ! A45 A(2,9,12) 131.0704 -DE/DX = 0.0 ! ! A46 A(4,9,5) 43.5897 -DE/DX = 0.0 ! ! A47 A(4,9,10) 127.3294 -DE/DX = 0.0 ! ! A48 A(4,9,12) 87.0851 -DE/DX = 0.0 ! ! A49 A(4,9,13) 82.2508 -DE/DX = 0.0 ! ! A50 A(5,9,12) 85.5334 -DE/DX = 0.0 ! ! A51 A(5,9,13) 122.6639 -DE/DX = 0.0 ! ! A52 A(10,9,12) 119.0042 -DE/DX = 0.0 ! ! A53 A(10,9,13) 118.8771 -DE/DX = 0.0 ! ! A54 A(12,9,13) 113.8185 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5671 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4532 -DE/DX = 0.0 ! ! A57 A(1,10,11) 109.4151 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2264 -DE/DX = 0.0 ! ! A59 A(2,10,5) 44.1414 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1413 -DE/DX = 0.0 ! ! A61 A(2,10,11) 122.4776 -DE/DX = 0.0 ! ! A62 A(5,10,6) 59.4545 -DE/DX = 0.0 ! ! A63 A(5,10,8) 54.8095 -DE/DX = 0.0 ! ! A64 A(5,10,11) 86.8171 -DE/DX = 0.0 ! ! A65 A(5,10,14) 106.942 -DE/DX = 0.0 ! ! A66 A(6,10,9) 96.2268 -DE/DX = 0.0 ! ! A67 A(6,10,11) 109.4109 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9382 -DE/DX = 0.0 ! ! A69 A(8,10,11) 86.8119 -DE/DX = 0.0 ! ! A70 A(9,10,11) 118.1896 -DE/DX = 0.0 ! ! A71 A(9,10,14) 120.5053 -DE/DX = 0.0 ! ! A72 A(11,10,14) 118.189 -DE/DX = 0.0 ! ! A73 A(2,14,7) 48.7974 -DE/DX = 0.0 ! ! A74 A(2,14,8) 49.2337 -DE/DX = 0.0 ! ! A75 A(2,14,15) 131.0737 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5899 -DE/DX = 0.0 ! ! A77 A(7,14,10) 127.3259 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.083 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2584 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5422 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.6672 -DE/DX = 0.0 ! ! A82 A(10,14,15) 119.0037 -DE/DX = 0.0 ! ! A83 A(10,14,16) 118.8766 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8187 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -18.0714 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -177.7603 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -134.0377 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) -113.6582 -DE/DX = 0.0 ! ! D5 D(5,1,2,3) -164.488 -DE/DX = 0.0 ! ! D6 D(5,1,2,6) 35.8231 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) 79.5457 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) 99.9252 -DE/DX = 0.0 ! ! D9 D(12,1,2,3) 92.3952 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -67.2937 -DE/DX = 0.0 ! ! D11 D(12,1,2,14) -23.571 -DE/DX = 0.0 ! ! D12 D(12,1,2,16) -3.1916 -DE/DX = 0.0 ! ! D13 D(4,1,10,6) 146.0854 -DE/DX = 0.0 ! ! D14 D(4,1,10,8) 172.3775 -DE/DX = 0.0 ! ! D15 D(4,1,10,11) -113.6719 -DE/DX = 0.0 ! ! D16 D(4,1,10,14) 123.4886 -DE/DX = 0.0 ! ! D17 D(12,1,10,6) 177.5867 -DE/DX = 0.0 ! ! D18 D(12,1,10,8) -156.1212 -DE/DX = 0.0 ! ! D19 D(12,1,10,11) -82.1706 -DE/DX = 0.0 ! ! D20 D(12,1,10,14) 154.9899 -DE/DX = 0.0 ! ! D21 D(13,1,10,6) 118.6668 -DE/DX = 0.0 ! ! D22 D(13,1,10,8) 144.959 -DE/DX = 0.0 ! ! D23 D(13,1,10,11) -141.0905 -DE/DX = 0.0 ! ! D24 D(13,1,10,14) 96.0701 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) 177.7642 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) -35.8204 -DE/DX = 0.0 ! ! D27 D(1,2,6,15) 67.3054 -DE/DX = 0.0 ! ! D28 D(3,2,6,7) 18.0753 -DE/DX = 0.0 ! ! D29 D(3,2,6,8) 164.4906 -DE/DX = 0.0 ! ! D30 D(3,2,6,15) -92.3835 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) 134.0446 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) -79.54 -DE/DX = 0.0 ! ! D33 D(9,2,6,15) 23.5858 -DE/DX = 0.0 ! ! D34 D(13,2,6,7) 113.6674 -DE/DX = 0.0 ! ! D35 D(13,2,6,8) -99.9173 -DE/DX = 0.0 ! ! D36 D(13,2,6,15) 3.2085 -DE/DX = 0.0 ! ! D37 D(3,2,9,4) -82.166 -DE/DX = 0.0 ! ! D38 D(3,2,9,5) -141.0862 -DE/DX = 0.0 ! ! D39 D(3,2,9,12) -113.6662 -DE/DX = 0.0 ! ! D40 D(6,2,9,4) 154.9946 -DE/DX = 0.0 ! ! D41 D(6,2,9,5) 96.0745 -DE/DX = 0.0 ! ! D42 D(6,2,9,12) 123.4945 -DE/DX = 0.0 ! ! D43 D(14,2,9,4) 177.5893 -DE/DX = 0.0 ! ! D44 D(14,2,9,5) 118.6692 -DE/DX = 0.0 ! ! D45 D(14,2,9,12) 146.0892 -DE/DX = 0.0 ! ! D46 D(16,2,9,4) -156.1193 -DE/DX = 0.0 ! ! D47 D(16,2,9,5) 144.9605 -DE/DX = 0.0 ! ! D48 D(16,2,9,12) 172.3806 -DE/DX = 0.0 ! ! D49 D(3,2,10,5) -138.6306 -DE/DX = 0.0 ! ! D50 D(3,2,10,8) 138.6318 -DE/DX = 0.0 ! ! D51 D(3,2,10,11) 179.9938 -DE/DX = 0.0 ! ! D52 D(13,2,10,5) -97.2574 -DE/DX = 0.0 ! ! D53 D(13,2,10,8) -179.995 -DE/DX = 0.0 ! ! D54 D(13,2,10,11) -138.633 -DE/DX = 0.0 ! ! D55 D(16,2,10,5) 180.0082 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.2707 -DE/DX = 0.0 ! ! D57 D(16,2,10,11) 138.6327 -DE/DX = 0.0 ! ! D58 D(9,2,13,1) 51.7373 -DE/DX = 0.0 ! ! D59 D(1,2,14,7) -154.9906 -DE/DX = 0.0 ! ! D60 D(1,2,14,8) -96.0697 -DE/DX = 0.0 ! ! D61 D(1,2,14,15) -123.5049 -DE/DX = 0.0 ! ! D62 D(3,2,14,7) 82.1699 -DE/DX = 0.0 ! ! D63 D(3,2,14,8) 141.0908 -DE/DX = 0.0 ! ! D64 D(3,2,14,15) 113.6556 -DE/DX = 0.0 ! ! D65 D(9,2,14,7) -177.5771 -DE/DX = 0.0 ! ! D66 D(9,2,14,8) -118.6562 -DE/DX = 0.0 ! ! D67 D(9,2,14,15) -146.0913 -DE/DX = 0.0 ! ! D68 D(13,2,14,7) 156.132 -DE/DX = 0.0 ! ! D69 D(13,2,14,8) -144.9471 -DE/DX = 0.0 ! ! D70 D(13,2,14,15) -172.3823 -DE/DX = 0.0 ! ! D71 D(1,5,9,10) 116.2628 -DE/DX = 0.0 ! ! D72 D(7,6,10,1) -146.0917 -DE/DX = 0.0 ! ! D73 D(7,6,10,5) -172.3816 -DE/DX = 0.0 ! ! D74 D(7,6,10,9) -123.5036 -DE/DX = 0.0 ! ! D75 D(7,6,10,11) 113.6575 -DE/DX = 0.0 ! ! D76 D(15,6,10,1) -177.5752 -DE/DX = 0.0 ! ! D77 D(15,6,10,5) 156.1349 -DE/DX = 0.0 ! ! D78 D(15,6,10,9) -154.9871 -DE/DX = 0.0 ! ! D79 D(15,6,10,11) 82.174 -DE/DX = 0.0 ! ! D80 D(16,6,10,1) -118.6567 -DE/DX = 0.0 ! ! D81 D(16,6,10,5) -144.9467 -DE/DX = 0.0 ! ! D82 D(16,6,10,9) -96.0687 -DE/DX = 0.0 ! ! D83 D(16,6,10,11) 141.0924 -DE/DX = 0.0 ! ! D84 D(14,6,16,2) 116.2751 -DE/DX = 0.0 ! ! D85 D(6,8,10,14) 51.7273 -DE/DX = 0.0 ! ! D86 D(4,9,10,6) -23.5724 -DE/DX = 0.0 ! ! D87 D(4,9,10,8) -3.192 -DE/DX = 0.0 ! ! D88 D(4,9,10,11) 92.39 -DE/DX = 0.0 ! ! D89 D(4,9,10,14) -67.2998 -DE/DX = 0.0 ! ! D90 D(12,9,10,6) -134.0394 -DE/DX = 0.0 ! ! D91 D(12,9,10,8) -113.659 -DE/DX = 0.0 ! ! D92 D(12,9,10,11) -18.0771 -DE/DX = 0.0 ! ! D93 D(12,9,10,14) -177.7668 -DE/DX = 0.0 ! ! D94 D(13,9,10,6) 79.5442 -DE/DX = 0.0 ! ! D95 D(13,9,10,8) 99.9246 -DE/DX = 0.0 ! ! D96 D(13,9,10,11) -164.4935 -DE/DX = 0.0 ! ! D97 D(13,9,10,14) 35.8168 -DE/DX = 0.0 ! ! D98 D(1,10,14,7) 23.5879 -DE/DX = 0.0 ! ! D99 D(1,10,14,15) 134.0483 -DE/DX = 0.0 ! ! D100 D(1,10,14,16) -79.5368 -DE/DX = 0.0 ! ! D101 D(5,10,14,7) 3.2111 -DE/DX = 0.0 ! ! D102 D(5,10,14,15) 113.6716 -DE/DX = 0.0 ! ! D103 D(5,10,14,16) -99.9135 -DE/DX = 0.0 ! ! D104 D(9,10,14,7) 67.3109 -DE/DX = 0.0 ! ! D105 D(9,10,14,15) 177.7714 -DE/DX = 0.0 ! ! D106 D(9,10,14,16) -35.8137 -DE/DX = 0.0 ! ! D107 D(11,10,14,7) -92.3789 -DE/DX = 0.0 ! ! D108 D(11,10,14,15) 18.0815 -DE/DX = 0.0 ! ! 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