Entering Link 1 = C:\G09W\l1.exe PID= 3632. 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: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transiti on-opti-freq-rere.chk ----------------------------------------------------------- # opt=(calcall,tight,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------------------- cyclohexene-transition-opti-freq -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.32535 1.05657 0.88338 C -0.21241 0.64592 0.29112 H -2.26275 0.4855 0.84672 H -1.99053 1.80974 0.44015 H 0.08275 0.97789 -0.7133 H -0.12333 -0.33829 -0.18803 C -0.57721 3.32539 2.07824 C -1.4668 2.46162 2.57034 H -0.76871 4.41091 2.16255 H -1.95038 2.60465 3.53861 H -1.18307 1.6327 3.2435 C 0.67006 2.98373 1.42364 C 1.33305 1.85354 1.28771 H 1.26806 3.85299 1.0936 H 2.24877 1.55776 1.5333 H 1.21187 1.1211 2.33312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.6711 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4336 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.8262 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.8046 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7435 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.2 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.5346 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.7403 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.6416 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.2884 calculate D2E/DX2 analytically ! ! R17 R(5,13) 2.5168 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.334 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1055 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.4495 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0917 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.1049 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3173 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.1055 calculate D2E/DX2 analytically ! ! R25 R(13,15) 0.9931 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.2822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 103.1664 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 126.4614 calculate D2E/DX2 analytically ! ! A5 A(2,1,11) 117.2224 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 79.9892 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 134.0795 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 101.8518 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 164.4871 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 164.0725 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 105.3344 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 92.1286 calculate D2E/DX2 analytically ! ! A13 A(4,1,13) 115.9381 calculate D2E/DX2 analytically ! ! A14 A(7,1,11) 49.3619 calculate D2E/DX2 analytically ! ! A15 A(7,1,13) 55.1563 calculate D2E/DX2 analytically ! ! A16 A(8,1,12) 57.542 calculate D2E/DX2 analytically ! ! A17 A(8,1,13) 76.6387 calculate D2E/DX2 analytically ! ! A18 A(11,1,12) 67.1639 calculate D2E/DX2 analytically ! ! A19 A(11,1,13) 74.7812 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A21 A(1,2,6) 122.718 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 93.0806 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 81.3781 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 91.92 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 121.9462 calculate D2E/DX2 analytically ! ! A26 A(6,2,12) 156.5843 calculate D2E/DX2 analytically ! ! A27 A(6,2,13) 129.24 calculate D2E/DX2 analytically ! ! A28 A(6,2,16) 118.2893 calculate D2E/DX2 analytically ! ! A29 A(12,2,16) 47.6943 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 145.0477 calculate D2E/DX2 analytically ! ! A31 A(4,7,9) 121.1985 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 92.5847 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 119.4811 calculate D2E/DX2 analytically ! ! A34 A(8,7,12) 126.001 calculate D2E/DX2 analytically ! ! A35 A(9,7,12) 114.5169 calculate D2E/DX2 analytically ! ! A36 A(1,8,10) 142.3953 calculate D2E/DX2 analytically ! ! A37 A(3,8,4) 30.9765 calculate D2E/DX2 analytically ! ! A38 A(3,8,7) 115.3779 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 121.5789 calculate D2E/DX2 analytically ! ! A40 A(3,8,11) 85.2267 calculate D2E/DX2 analytically ! ! A41 A(4,8,10) 139.5996 calculate D2E/DX2 analytically ! ! A42 A(4,8,11) 114.3422 calculate D2E/DX2 analytically ! ! A43 A(7,8,10) 122.5289 calculate D2E/DX2 analytically ! ! A44 A(7,8,11) 122.6347 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 70.8326 calculate D2E/DX2 analytically ! ! A46 A(1,12,14) 149.4308 calculate D2E/DX2 analytically ! ! A47 A(2,12,7) 96.3439 calculate D2E/DX2 analytically ! ! A48 A(2,12,14) 136.1196 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 132.9929 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 114.5169 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 111.8114 calculate D2E/DX2 analytically ! ! A52 A(1,13,5) 46.8124 calculate D2E/DX2 analytically ! ! A53 A(1,13,15) 145.5878 calculate D2E/DX2 analytically ! ! A54 A(1,13,16) 82.2777 calculate D2E/DX2 analytically ! ! A55 A(2,13,15) 126.6019 calculate D2E/DX2 analytically ! ! A56 A(5,13,12) 97.4989 calculate D2E/DX2 analytically ! ! A57 A(5,13,15) 123.4391 calculate D2E/DX2 analytically ! ! A58 A(5,13,16) 113.7372 calculate D2E/DX2 analytically ! ! A59 A(12,13,15) 133.9512 calculate D2E/DX2 analytically ! ! A60 A(12,13,16) 111.0016 calculate D2E/DX2 analytically ! ! A61 A(15,13,16) 73.4651 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 95.18 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -6.41 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -133.1859 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -4.44 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -106.03 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 127.1941 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -86.7791 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 171.6309 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,16) 44.8551 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) -107.5738 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,6) 150.8362 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,16) 24.0603 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) -137.5935 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) 120.8165 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,16) -5.9593 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,9) 122.1555 calculate D2E/DX2 analytically ! ! D17 D(3,1,7,9) -60.1392 calculate D2E/DX2 analytically ! ! D18 D(11,1,7,9) -123.1156 calculate D2E/DX2 analytically ! ! D19 D(13,1,7,9) 136.749 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) -133.4867 calculate D2E/DX2 analytically ! ! D21 D(12,1,8,10) -158.4955 calculate D2E/DX2 analytically ! ! D22 D(13,1,8,10) -137.5191 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,14) -103.1477 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) -44.2453 calculate D2E/DX2 analytically ! ! D25 D(8,1,12,14) -121.4048 calculate D2E/DX2 analytically ! ! D26 D(11,1,12,14) -149.9981 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,5) 97.6485 calculate D2E/DX2 analytically ! ! D28 D(3,1,13,15) 9.5353 calculate D2E/DX2 analytically ! ! D29 D(3,1,13,16) -35.5424 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,5) -82.656 calculate D2E/DX2 analytically ! ! D31 D(4,1,13,15) -170.7693 calculate D2E/DX2 analytically ! ! D32 D(4,1,13,16) 144.1531 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,5) -131.858 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,15) 140.0287 calculate D2E/DX2 analytically ! ! D35 D(7,1,13,16) 94.9511 calculate D2E/DX2 analytically ! ! D36 D(8,1,13,5) -154.782 calculate D2E/DX2 analytically ! ! D37 D(8,1,13,15) 117.1048 calculate D2E/DX2 analytically ! ! D38 D(8,1,13,16) 72.0272 calculate D2E/DX2 analytically ! ! D39 D(11,1,13,5) 177.4143 calculate D2E/DX2 analytically ! ! D40 D(11,1,13,15) 89.301 calculate D2E/DX2 analytically ! ! D41 D(11,1,13,16) 44.2234 calculate D2E/DX2 analytically ! ! D42 D(5,2,12,7) 124.9712 calculate D2E/DX2 analytically ! ! D43 D(5,2,12,14) -10.9145 calculate D2E/DX2 analytically ! ! D44 D(6,2,12,7) -162.4886 calculate D2E/DX2 analytically ! ! D45 D(6,2,12,14) 61.6257 calculate D2E/DX2 analytically ! ! D46 D(16,2,12,7) -101.7662 calculate D2E/DX2 analytically ! ! D47 D(16,2,12,14) 122.3481 calculate D2E/DX2 analytically ! ! D48 D(6,2,13,15) -10.6969 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,8) -70.8597 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,3) 128.9859 calculate D2E/DX2 analytically ! ! D51 D(9,7,8,10) -42.9 calculate D2E/DX2 analytically ! ! D52 D(9,7,8,11) -129.8042 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,3) -51.3999 calculate D2E/DX2 analytically ! ! D54 D(12,7,8,10) 136.7142 calculate D2E/DX2 analytically ! ! D55 D(12,7,8,11) 49.81 calculate D2E/DX2 analytically ! ! D56 D(4,7,12,2) -21.7805 calculate D2E/DX2 analytically ! ! D57 D(4,7,12,13) -64.2261 calculate D2E/DX2 analytically ! ! D58 D(4,7,12,14) 126.1928 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,2) 32.3957 calculate D2E/DX2 analytically ! ! D60 D(8,7,12,13) -10.0499 calculate D2E/DX2 analytically ! ! D61 D(8,7,12,14) -179.6309 calculate D2E/DX2 analytically ! ! D62 D(9,7,12,2) -147.9734 calculate D2E/DX2 analytically ! ! D63 D(9,7,12,13) 169.581 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,5) 84.0313 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,15) -121.9517 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,16) -35.01 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,5) -106.177 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,15) 47.84 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,16) 134.7817 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 -1.325353 1.056569 0.883384 2 6 0 -0.212410 0.645916 0.291122 3 1 0 -2.262754 0.485496 0.846716 4 1 0 -1.990530 1.809738 0.440149 5 1 0 0.082746 0.977894 -0.713300 6 1 0 -0.123335 -0.338292 -0.188027 7 6 0 -0.577211 3.325387 2.078237 8 6 0 -1.466796 2.461622 2.570341 9 1 0 -0.768715 4.410912 2.162550 10 1 0 -1.950376 2.604650 3.538609 11 1 0 -1.183073 1.632701 3.243497 12 6 0 0.670062 2.983729 1.423637 13 6 0 1.333053 1.853538 1.287714 14 1 0 1.268065 3.852988 1.093595 15 1 0 2.248766 1.557755 1.533302 16 1 0 1.211867 1.121101 2.333116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.411743 0.000000 5 H 2.130336 1.098267 2.859628 2.514136 0.000000 6 H 2.130353 1.098263 2.515240 2.914628 1.432036 7 C 2.671128 3.241362 3.524582 2.641590 3.706608 8 C 2.200000 3.172556 2.740347 2.288442 3.922349 9 H 3.632867 4.241098 4.401415 3.350463 4.558630 10 H 3.136468 4.171731 3.440157 3.199055 4.985845 11 H 2.433579 3.260744 2.868161 2.922685 4.205629 12 C 2.826216 2.743486 3.895563 3.069895 2.989115 13 C 2.804596 2.200000 3.872446 3.430232 2.516759 14 H 3.819681 3.622303 4.885451 3.901321 3.596667 15 H 3.667138 2.903764 4.687744 4.385215 3.174130 16 H 2.922905 2.534582 3.832280 3.783239 3.252088 6 7 8 9 10 6 H 0.000000 7 C 4.331801 0.000000 8 C 4.153672 1.334023 0.000000 9 H 5.338226 1.105508 2.110295 0.000000 10 H 5.087907 2.130195 1.091720 2.559774 0.000000 11 H 4.096732 2.142449 1.104875 3.009751 1.273001 12 C 3.776607 1.449456 2.480663 2.157064 3.388732 13 C 3.017116 2.537790 3.139116 3.423877 4.051124 14 H 4.598410 2.157064 3.405311 2.366942 4.230225 15 H 3.490677 3.377517 3.962048 4.200196 4.769700 16 H 3.204490 2.850376 3.004747 3.843782 3.695120 11 12 13 14 15 11 H 0.000000 12 C 2.927675 0.000000 13 C 3.194487 1.317332 0.000000 14 H 3.944596 1.105508 2.009903 0.000000 15 H 3.835089 2.130195 0.993142 2.534406 0.000000 16 H 2.612712 2.142449 1.282192 3.000463 1.380409 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 0.913625 -1.193816 -0.124177 2 6 0 1.757882 -0.172530 -0.076669 3 1 0 1.241670 -2.239179 -0.048064 4 1 0 0.512398 -1.588956 -1.067079 5 1 0 2.167787 0.301220 -0.978738 6 1 0 2.826702 -0.295661 0.143888 7 6 0 -1.469066 -0.004404 -0.331557 8 6 0 -1.236669 -1.135108 0.337111 9 1 0 -2.385697 0.087698 -0.942664 10 1 0 -2.017402 -1.661417 0.889657 11 1 0 -0.974633 -1.149534 1.410367 12 6 0 -0.619973 1.170285 -0.340044 13 6 0 0.430970 1.524193 0.371033 14 1 0 -0.999140 2.005948 -0.956523 15 1 0 0.638345 2.299988 0.955386 16 1 0 0.329353 1.108175 1.579594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3610874 3.5777471 2.2476152 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5287977400 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.385896276451 A.U. after 16 cycles Convg = 0.4166D-08 -V/T = 1.0181 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.78D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.09D-02 Max=4.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.16D-02 Max=9.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.72D-03 Max=2.92D-02 LinEq1: Iter= 4 NonCon= 51 RMS=7.41D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.16D-04 Max=6.52D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.80D-05 Max=1.15D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.77D-06 Max=2.31D-05 LinEq1: Iter= 8 NonCon= 37 RMS=4.20D-07 Max=2.10D-06 LinEq1: Iter= 9 NonCon= 3 RMS=5.77D-08 Max=2.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=7.05D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 67.27 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35387 -1.19845 -1.14548 -0.89557 -0.81868 Alpha occ. eigenvalues -- -0.71308 -0.60651 -0.56687 -0.55244 -0.51394 Alpha occ. eigenvalues -- -0.49431 -0.44724 -0.40226 -0.39171 -0.37599 Alpha occ. eigenvalues -- -0.33073 -0.31182 Alpha virt. eigenvalues -- 0.00257 0.01484 0.08362 0.10913 0.12491 Alpha virt. eigenvalues -- 0.13174 0.16471 0.17577 0.18635 0.18707 Alpha virt. eigenvalues -- 0.19522 0.19842 0.20249 0.21083 0.21795 Alpha virt. eigenvalues -- 0.22517 0.22831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.179766 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198986 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897156 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.915926 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.911751 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899648 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.084971 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.224506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884377 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880045 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.910290 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132030 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.172254 0.000000 0.000000 0.000000 14 H 0.000000 0.899190 0.000000 0.000000 15 H 0.000000 0.000000 0.845193 0.000000 16 H 0.000000 0.000000 0.000000 0.963910 Mulliken atomic charges: 1 1 C -0.179766 2 C -0.198986 3 H 0.102844 4 H 0.084074 5 H 0.088249 6 H 0.100352 7 C -0.084971 8 C -0.224506 9 H 0.115623 10 H 0.119955 11 H 0.089710 12 C -0.132030 13 C -0.172254 14 H 0.100810 15 H 0.154807 16 H 0.036090 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007151 2 C -0.010385 7 C 0.030653 8 C -0.014842 12 C -0.031219 13 C 0.018643 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.100014 2 C -0.189903 3 H 0.091540 4 H 0.040247 5 H 0.062035 6 H 0.091636 7 C -0.020643 8 C -0.267837 9 H 0.093681 10 H 0.139558 11 H 0.078845 12 C -0.186612 13 C -0.062922 14 H 0.071824 15 H 0.182468 16 H -0.023965 Sum of APT charges= -0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031773 2 C -0.036232 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.073038 8 C -0.049434 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.114787 13 C 0.095581 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1953 Y= -0.0269 Z= 0.4194 Tot= 0.4635 N-N= 1.405287977400D+02 E-N=-2.367727372835D+02 KE=-2.127514504279D+01 Exact polarizability: 79.484 7.501 74.899 3.778 -5.369 47.432 Approx polarizability: 63.368 10.638 64.798 5.952 -5.800 32.298 Calling FoFJK, ICntrl= 100127 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 -0.079944377 0.005270811 -0.035239092 2 6 0.017725086 -0.014163667 -0.054541429 3 1 0.002857766 -0.041004558 0.042835672 4 1 0.017914738 0.046279147 -0.002575813 5 1 0.019132274 0.048560684 0.000634070 6 1 0.012383117 -0.037612327 0.042687453 7 6 0.044085830 0.010489410 -0.034012621 8 6 0.035349176 -0.025311867 0.066781054 9 1 -0.002772143 0.000679248 -0.007190260 10 1 -0.059103918 0.041503547 -0.007874139 11 1 0.027964024 -0.047264652 -0.030876728 12 6 -0.028105244 0.071273306 0.008122835 13 6 -0.071208301 -0.074013788 0.104575785 14 1 -0.007447402 0.011054775 -0.010278159 15 1 0.103458997 -0.009933885 -0.039719781 16 1 -0.032289622 0.014193818 -0.043328846 ------------------------------------------------------------------- Cartesian Forces: Max 0.104575785 RMS 0.042163283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088529451 RMS 0.013285490 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 --- -0.05285 -0.01108 -0.00556 -0.00325 -0.00103 Eigenvalues --- 0.00011 0.00139 0.00299 0.00718 0.00872 Eigenvalues --- 0.00928 0.01062 0.01175 0.01361 0.01425 Eigenvalues --- 0.01534 0.01683 0.01750 0.01862 0.02244 Eigenvalues --- 0.02449 0.03010 0.03630 0.03769 0.05669 Eigenvalues --- 0.06065 0.07240 0.08034 0.12173 0.22968 Eigenvalues --- 0.25038 0.27123 0.29562 0.31814 0.35149 Eigenvalues --- 0.35521 0.36007 0.37393 0.51865 0.53972 Eigenvalues --- 0.60416 0.62378 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 A42 1 0.33434 0.31274 0.26216 0.16421 -0.16385 R11 A40 A39 A11 A44 1 0.16245 -0.16070 0.15989 -0.15130 0.14975 RFO step: Lambda0=9.566565923D-04 Lambda=-1.06940635D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.02652598 RMS(Int)= 0.00190061 Iteration 2 RMS(Cart)= 0.00092038 RMS(Int)= 0.00143733 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00143732 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.03549 0.00000 0.01136 0.01212 2.51774 R2 2.07542 0.01150 0.00000 0.00516 0.00535 2.08077 R3 2.07542 0.01720 0.00000 0.00551 0.00549 2.08090 R4 5.04770 0.00818 0.00000 0.02479 0.02308 5.07078 R5 4.15740 0.00116 0.00000 0.00694 0.00612 4.16352 R6 4.59880 -0.01130 0.00000 -0.00481 -0.00264 4.59615 R7 5.34077 0.01142 0.00000 0.04375 0.04392 5.38469 R8 5.29992 0.00835 0.00000 0.04168 0.04239 5.34231 R9 2.07542 0.01194 0.00000 0.00597 0.00631 2.08173 R10 2.07542 0.01609 0.00000 0.00832 0.00832 2.08373 R11 5.18444 0.02062 0.00000 0.06884 0.06801 5.25244 R12 4.15740 -0.01056 0.00000 0.07398 0.07431 4.23171 R13 4.78967 -0.02594 0.00000 -0.01685 -0.01591 4.77376 R14 5.17851 0.00791 0.00000 0.05455 0.05416 5.23266 R15 4.99188 -0.00928 0.00000 -0.05223 -0.05269 4.93919 R16 4.32453 -0.00149 0.00000 -0.01040 -0.00999 4.31454 R17 4.75598 -0.00549 0.00000 -0.00537 -0.00529 4.75069 R18 2.52094 0.03182 0.00000 0.01108 0.01207 2.53301 R19 2.08911 0.00060 0.00000 -0.00151 -0.00151 2.08759 R20 2.73907 -0.02414 0.00000 -0.00661 -0.00843 2.73064 R21 2.06305 0.02463 0.00000 0.00434 0.00434 2.06739 R22 2.08791 0.01918 0.00000 0.01455 0.01479 2.10270 R23 2.48940 0.05113 0.00000 0.01616 0.01558 2.50497 R24 2.08911 0.00773 0.00000 0.00199 0.00199 2.09110 R25 1.87677 0.08853 0.00000 0.04355 0.04355 1.92032 R26 2.42299 -0.02849 0.00000 -0.05962 -0.06021 2.36278 A1 2.14180 -0.00264 0.00000 -0.02691 -0.02675 2.11504 A2 2.14183 -0.00112 0.00000 0.01072 0.01030 2.15213 A3 1.80059 -0.00430 0.00000 0.00579 0.00493 1.80553 A4 2.20717 -0.00090 0.00000 -0.01312 -0.01422 2.19295 A5 2.04592 -0.01147 0.00000 -0.05386 -0.05311 1.99280 A6 1.39607 0.01713 0.00000 0.04406 0.04412 1.44020 A7 2.34013 0.00666 0.00000 0.02069 0.02133 2.36146 A8 1.77765 0.00149 0.00000 0.05085 0.05004 1.82769 A9 2.87084 0.00071 0.00000 0.01540 0.01573 2.88657 A10 2.86361 -0.01335 0.00000 -0.01381 -0.01383 2.84978 A11 1.83843 0.00570 0.00000 0.01189 0.00996 1.84839 A12 1.60795 -0.01378 0.00000 -0.04005 -0.03949 1.56846 A13 2.02350 -0.00379 0.00000 -0.03028 -0.03037 1.99313 A14 0.86153 0.00720 0.00000 -0.00714 -0.00647 0.85506 A15 0.96266 0.00172 0.00000 -0.01040 -0.01099 0.95167 A16 1.00430 0.00028 0.00000 -0.01169 -0.01174 0.99256 A17 1.33760 0.00322 0.00000 -0.02765 -0.02837 1.30923 A18 1.17223 -0.00143 0.00000 -0.03233 -0.03167 1.14056 A19 1.30518 -0.00678 0.00000 -0.06002 -0.05959 1.24559 A20 2.14180 -0.00667 0.00000 0.00366 0.00301 2.14481 A21 2.14183 0.00653 0.00000 -0.00178 -0.00217 2.13967 A22 1.62456 -0.00457 0.00000 -0.01378 -0.01393 1.61064 A23 1.42032 0.01179 0.00000 0.03337 0.03369 1.45400 A24 1.60431 -0.00937 0.00000 -0.04935 -0.04884 1.55547 A25 2.12836 -0.00149 0.00000 -0.04815 -0.04860 2.07976 A26 2.73291 0.00024 0.00000 0.01453 0.01427 2.74718 A27 2.25566 -0.00801 0.00000 0.02157 0.02146 2.27712 A28 2.06454 -0.00457 0.00000 0.02961 0.02966 2.09420 A29 0.83242 0.00436 0.00000 -0.01049 -0.01089 0.82153 A30 2.53156 -0.00231 0.00000 -0.03061 -0.03188 2.49968 A31 2.11531 -0.00574 0.00000 -0.03241 -0.03349 2.08182 A32 1.61591 0.00494 0.00000 0.00678 0.00758 1.62349 A33 2.08534 0.00076 0.00000 0.01193 0.01198 2.09732 A34 2.19913 0.00226 0.00000 -0.01645 -0.01603 2.18310 A35 1.99870 -0.00303 0.00000 0.00453 0.00406 2.00276 A36 2.48527 0.00428 0.00000 -0.06927 -0.07156 2.41371 A37 0.54064 0.00955 0.00000 0.01074 0.01063 0.55127 A38 2.01372 -0.00279 0.00000 -0.00411 -0.00483 2.00889 A39 2.12195 -0.00070 0.00000 -0.07516 -0.07567 2.04628 A40 1.48749 -0.00738 0.00000 0.01571 0.01564 1.50312 A41 2.43647 -0.00291 0.00000 -0.08289 -0.08407 2.35240 A42 1.99565 -0.00190 0.00000 0.01221 0.01099 2.00664 A43 2.13853 0.00172 0.00000 0.06744 0.06393 2.20247 A44 2.14038 -0.01205 0.00000 -0.03874 -0.03641 2.10397 A45 1.23626 0.02961 0.00000 0.06579 0.07180 1.30806 A46 2.60806 -0.00145 0.00000 -0.02062 -0.02071 2.58735 A47 1.68152 0.00634 0.00000 -0.00735 -0.00784 1.67368 A48 2.37573 -0.00155 0.00000 -0.00647 -0.00674 2.36900 A49 2.32116 -0.00827 0.00000 -0.02377 -0.02455 2.29662 A50 1.99870 -0.00449 0.00000 0.00000 0.00031 1.99901 A51 1.95148 0.01234 0.00000 0.02280 0.02331 1.97478 A52 0.81703 0.00706 0.00000 -0.00008 -0.00015 0.81688 A53 2.54099 0.01057 0.00000 0.00763 0.00671 2.54769 A54 1.43602 -0.00607 0.00000 -0.02531 -0.02585 1.41016 A55 2.20962 0.00252 0.00000 -0.00791 -0.00811 2.20151 A56 1.70168 -0.00823 0.00000 -0.01521 -0.01539 1.68628 A57 2.15442 -0.00057 0.00000 -0.01762 -0.01765 2.13677 A58 1.98509 0.00425 0.00000 -0.01787 -0.01850 1.96659 A59 2.33789 -0.00181 0.00000 0.01111 0.01023 2.34812 A60 1.93734 0.00170 0.00000 0.01133 0.01099 1.94833 A61 1.28221 0.01665 0.00000 0.04813 0.04798 1.33018 D1 1.66120 0.02020 0.00000 0.06925 0.06850 1.72971 D2 -0.11188 0.00350 0.00000 0.02018 0.01941 -0.09247 D3 -2.32453 0.00975 0.00000 -0.00598 -0.00648 -2.33101 D4 -0.07749 -0.00111 0.00000 0.01938 0.01917 -0.05832 D5 -1.85057 -0.01781 0.00000 -0.02968 -0.02993 -1.88050 D6 2.21996 -0.01156 0.00000 -0.05584 -0.05581 2.16414 D7 -1.51458 0.01337 0.00000 0.05875 0.05842 -1.45616 D8 2.99552 -0.00333 0.00000 0.00969 0.00933 3.00485 D9 0.78287 0.00292 0.00000 -0.01647 -0.01656 0.76631 D10 -1.87752 0.00674 0.00000 0.03446 0.03471 -1.84281 D11 2.63259 -0.00997 0.00000 -0.01461 -0.01438 2.61820 D12 0.41993 -0.00371 0.00000 -0.04077 -0.04027 0.37966 D13 -2.40146 0.00592 0.00000 0.05776 0.05888 -2.34258 D14 2.10865 -0.01079 0.00000 0.00869 0.00979 2.11843 D15 -0.10401 -0.00453 0.00000 -0.01747 -0.01610 -0.12011 D16 2.13201 0.00356 0.00000 0.01865 0.01818 2.15019 D17 -1.04963 -0.00477 0.00000 0.00486 0.00437 -1.04526 D18 -2.14877 -0.00903 0.00000 -0.05658 -0.05569 -2.20447 D19 2.38672 0.00954 0.00000 0.02138 0.02131 2.40803 D20 -2.32978 -0.01457 0.00000 -0.07446 -0.06908 -2.39886 D21 -2.76627 -0.02383 0.00000 -0.11644 -0.11076 -2.87703 D22 -2.40016 -0.01338 0.00000 -0.09724 -0.09155 -2.49172 D23 -1.80027 -0.00766 0.00000 0.00907 0.00866 -1.79160 D24 -0.77223 0.00688 0.00000 -0.00172 -0.00155 -0.77378 D25 -2.11891 0.00260 0.00000 -0.01491 -0.01546 -2.13438 D26 -2.61796 -0.00531 0.00000 -0.03436 -0.03402 -2.65198 D27 1.70429 0.00545 0.00000 -0.00921 -0.00925 1.69504 D28 0.16642 0.00652 0.00000 0.03415 0.03400 0.20042 D29 -0.62033 -0.00299 0.00000 -0.01405 -0.01400 -0.63433 D30 -1.44262 0.00284 0.00000 -0.02992 -0.02926 -1.47188 D31 -2.98049 0.00391 0.00000 0.01344 0.01400 -2.96649 D32 2.51595 -0.00561 0.00000 -0.03476 -0.03401 2.48194 D33 -2.30136 0.01258 0.00000 0.00717 0.00708 -2.29428 D34 2.44396 0.01365 0.00000 0.05053 0.05033 2.49430 D35 1.65721 0.00413 0.00000 0.00233 0.00233 1.65954 D36 -2.70145 0.00422 0.00000 -0.01498 -0.01543 -2.71689 D37 2.04386 0.00529 0.00000 0.02838 0.02782 2.07168 D38 1.25711 -0.00422 0.00000 -0.01982 -0.02018 1.23693 D39 3.09646 -0.00129 0.00000 -0.02235 -0.02225 3.07421 D40 1.55860 -0.00022 0.00000 0.02101 0.02100 1.57960 D41 0.77184 -0.00973 0.00000 -0.02719 -0.02700 0.74484 D42 2.18116 -0.00178 0.00000 0.02775 0.02814 2.20930 D43 -0.19049 -0.00156 0.00000 0.04754 0.04799 -0.14250 D44 -2.83596 0.00624 0.00000 -0.01414 -0.01417 -2.85013 D45 1.07557 0.00646 0.00000 0.00565 0.00568 1.08125 D46 -1.77616 0.00375 0.00000 0.02046 0.02062 -1.75554 D47 2.13538 0.00397 0.00000 0.04025 0.04046 2.17584 D48 -0.18670 0.01918 0.00000 0.03198 0.03162 -0.15508 D49 -1.23673 0.00800 0.00000 0.04321 0.04279 -1.19394 D50 2.25123 -0.00156 0.00000 -0.04785 -0.04907 2.20216 D51 -0.74875 0.01236 0.00000 0.05157 0.05841 -0.69034 D52 -2.26551 -0.02085 0.00000 -0.05360 -0.05379 -2.31931 D53 -0.89710 -0.00324 0.00000 -0.04762 -0.04764 -0.94473 D54 2.38611 0.01068 0.00000 0.05180 0.05984 2.44596 D55 0.86935 -0.02254 0.00000 -0.05337 -0.05236 0.81699 D56 -0.38014 -0.00548 0.00000 -0.01039 -0.01013 -0.39027 D57 -1.12096 -0.00719 0.00000 -0.03195 -0.03145 -1.15241 D58 2.20248 -0.00535 0.00000 -0.02737 -0.02745 2.17503 D59 0.56541 0.00104 0.00000 0.02133 0.02142 0.58683 D60 -0.17540 -0.00068 0.00000 -0.00023 0.00010 -0.17531 D61 -3.13515 0.00116 0.00000 0.00435 0.00410 -3.13105 D62 -2.58262 -0.00056 0.00000 0.02158 0.02282 -2.55980 D63 2.95975 -0.00227 0.00000 0.00002 0.00149 2.96124 D64 0.00000 -0.00043 0.00000 0.00460 0.00550 0.00550 D65 1.46662 0.01466 0.00000 0.03260 0.03162 1.49824 D66 -2.12846 -0.01133 0.00000 -0.02667 -0.02744 -2.15590 D67 -0.61104 0.01345 0.00000 0.05648 0.05650 -0.55454 D68 -1.85314 0.01160 0.00000 0.02647 0.02594 -1.82720 D69 0.83497 -0.01439 0.00000 -0.03281 -0.03312 0.80185 D70 2.35239 0.01039 0.00000 0.05035 0.05082 2.40321 Item Value Threshold Converged? Maximum Force 0.088529 0.000015 NO RMS Force 0.013285 0.000010 NO Maximum Displacement 0.198221 0.000060 NO RMS Displacement 0.026354 0.000040 NO Predicted change in Energy=-3.747769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344431 1.062442 0.878070 2 6 0 -0.230698 0.626719 0.290834 3 1 0 -2.278302 0.480917 0.831902 4 1 0 -1.983736 1.851386 0.452130 5 1 0 0.106513 0.986959 -0.694078 6 1 0 -0.161258 -0.362673 -0.190985 7 6 0 -0.570906 3.336873 2.073456 8 6 0 -1.436588 2.451143 2.586073 9 1 0 -0.781760 4.419448 2.136298 10 1 0 -1.991480 2.558002 3.522849 11 1 0 -1.078179 1.618164 3.230893 12 6 0 0.673394 2.999799 1.420691 13 6 0 1.332938 1.854212 1.321793 14 1 0 1.259722 3.870833 1.071407 15 1 0 2.272619 1.549884 1.560591 16 1 0 1.166159 1.137596 2.332719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332329 0.000000 3 H 1.101098 2.122897 0.000000 4 H 1.101167 2.144520 1.452302 0.000000 5 H 2.140698 1.101607 2.876115 2.535778 0.000000 6 H 2.138628 1.102664 2.497962 2.938891 1.465029 7 C 2.683342 3.261658 3.551499 2.613706 3.693269 8 C 2.203238 3.170302 2.769005 2.283154 3.909525 9 H 3.628943 4.253728 4.410569 3.297895 4.536743 10 H 3.106481 4.156456 3.411414 3.150981 4.965101 11 H 2.432179 3.216385 2.913552 2.931885 4.148170 12 C 2.849458 2.779473 3.924787 3.052426 2.974076 13 C 2.827030 2.239325 3.894482 3.428798 2.513958 14 H 3.834847 3.654439 4.905762 3.870619 3.572612 15 H 3.713016 2.954846 4.731232 4.408645 3.176859 16 H 2.902535 2.526163 3.814182 3.737372 3.210458 6 7 8 9 10 6 H 0.000000 7 C 4.356850 0.000000 8 C 4.154043 1.340411 0.000000 9 H 5.354433 1.104707 2.122575 0.000000 10 H 5.066815 2.173801 1.094016 2.617428 0.000000 11 H 4.058782 2.133295 1.112701 3.022118 1.342629 12 C 3.821042 1.444993 2.472077 2.155219 3.422836 13 C 3.071759 2.527430 3.102420 3.422835 4.048669 14 H 4.640624 2.154162 3.402914 2.366985 4.278248 15 H 3.556635 3.397351 3.952480 4.230256 4.800968 16 H 3.222099 2.814503 2.926411 3.821455 3.661235 11 12 13 14 15 11 H 0.000000 12 C 2.872935 0.000000 13 C 3.084456 1.325575 0.000000 14 H 3.899190 1.106562 2.033424 0.000000 15 H 3.744652 2.163180 1.016189 2.579160 0.000000 16 H 2.464693 2.131294 1.250330 3.011685 1.410822 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 0.996969 -1.141428 -0.138662 2 6 0 1.782268 -0.066866 -0.077651 3 1 0 1.414071 -2.157525 -0.061261 4 1 0 0.585915 -1.537301 -1.080409 5 1 0 2.123460 0.476312 -0.973242 6 1 0 2.862023 -0.131643 0.136364 7 6 0 -1.468710 -0.101910 -0.339041 8 6 0 -1.146934 -1.195341 0.366343 9 1 0 -2.377277 -0.094099 -0.967391 10 1 0 -1.843785 -1.846869 0.901864 11 1 0 -0.855578 -1.112205 1.436999 12 6 0 -0.711547 1.128722 -0.355000 13 6 0 0.302370 1.547651 0.389054 14 1 0 -1.142211 1.924973 -0.991389 15 1 0 0.467499 2.360475 0.976157 16 1 0 0.239387 1.092909 1.552054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374678 3.5472836 2.2458405 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3204850294 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.348564694207 A.U. after 15 cycles Convg = 0.5802D-08 -V/T = 1.0164 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.76D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.97D-02 Max=4.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.07D-02 Max=6.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.25D-03 Max=2.02D-02 LinEq1: Iter= 4 NonCon= 51 RMS=6.24D-04 Max=5.42D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.83D-05 Max=5.93D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.51D-05 Max=1.10D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.60D-06 Max=2.08D-05 LinEq1: Iter= 8 NonCon= 30 RMS=3.75D-07 Max=1.67D-06 LinEq1: Iter= 9 NonCon= 3 RMS=5.13D-08 Max=2.63D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.75D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 66.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.070240637 0.002250816 -0.041129198 2 6 0.007625201 -0.010451188 -0.055246618 3 1 0.003495676 -0.036812159 0.041007646 4 1 0.019878239 0.040473230 0.000302389 5 1 0.019240634 0.044015902 0.005828090 6 1 0.010192449 -0.032922117 0.042213277 7 6 0.030388194 0.007035174 -0.026995174 8 6 0.039020882 -0.024132112 0.068391424 9 1 -0.003652306 0.000150227 -0.007111382 10 1 -0.052594099 0.036131688 -0.014076156 11 1 0.024942480 -0.036947487 -0.031415327 12 6 -0.015107397 0.057060879 0.005023607 13 6 -0.057625336 -0.062596805 0.106281640 14 1 -0.007190091 0.007877865 -0.010089015 15 1 0.081789149 -0.003179137 -0.042944880 16 1 -0.030163038 0.012045224 -0.040040323 ------------------------------------------------------------------- Cartesian Forces: Max 0.106281640 RMS 0.038050744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066491593 RMS 0.010933454 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04515 -0.00682 -0.00519 -0.00267 -0.00101 Eigenvalues --- 0.00048 0.00201 0.00375 0.00788 0.00905 Eigenvalues --- 0.00965 0.01083 0.01228 0.01392 0.01427 Eigenvalues --- 0.01570 0.01734 0.01769 0.02049 0.02201 Eigenvalues --- 0.02496 0.03309 0.03757 0.03921 0.05784 Eigenvalues --- 0.06128 0.07677 0.08349 0.13864 0.22519 Eigenvalues --- 0.24716 0.27062 0.29248 0.32316 0.34999 Eigenvalues --- 0.35119 0.35762 0.37732 0.48702 0.51832 Eigenvalues --- 0.59173 0.60291 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R11 A42 1 0.33016 0.32838 0.27833 0.17171 -0.16881 A40 R8 D55 A11 D30 1 -0.16257 0.15676 -0.15273 -0.14821 -0.14637 RFO step: Lambda0=8.648203824D-05 Lambda=-9.26078477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02475035 RMS(Int)= 0.00155355 Iteration 2 RMS(Cart)= 0.00081978 RMS(Int)= 0.00099212 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00099212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51774 0.02665 0.00000 0.01190 0.01137 2.52911 R2 2.08077 0.00836 0.00000 0.00314 0.00353 2.08430 R3 2.08090 0.01301 0.00000 0.00626 0.00616 2.08706 R4 5.07078 0.00652 0.00000 -0.01268 -0.01347 5.05732 R5 4.16352 0.00090 0.00000 -0.03431 -0.03454 4.12897 R6 4.59615 -0.01092 0.00000 -0.01658 -0.01530 4.58085 R7 5.38469 0.01029 0.00000 0.03364 0.03419 5.41888 R8 5.34231 0.00616 0.00000 0.05389 0.05338 5.39569 R9 2.08173 0.00935 0.00000 0.00571 0.00551 2.08724 R10 2.08373 0.01174 0.00000 0.00390 0.00390 2.08763 R11 5.25244 0.01643 0.00000 0.04591 0.04556 5.29800 R12 4.23171 -0.00714 0.00000 0.05858 0.05810 4.28982 R13 4.77376 -0.02322 0.00000 -0.08545 -0.08352 4.69024 R14 5.23266 0.00811 0.00000 -0.01999 -0.02068 5.21198 R15 4.93919 -0.00993 0.00000 -0.03611 -0.03617 4.90302 R16 4.31454 -0.00083 0.00000 -0.00234 -0.00182 4.31272 R17 4.75069 -0.00582 0.00000 0.00009 -0.00022 4.75047 R18 2.53301 0.02375 0.00000 0.01103 0.01150 2.54450 R19 2.08759 0.00044 0.00000 -0.00083 -0.00083 2.08676 R20 2.73064 -0.01778 0.00000 -0.01022 -0.01122 2.71942 R21 2.06739 0.01815 0.00000 0.00404 0.00404 2.07143 R22 2.10270 0.01471 0.00000 0.01048 0.01055 2.11325 R23 2.50497 0.03828 0.00000 0.01782 0.01745 2.52242 R24 2.09110 0.00558 0.00000 0.00250 0.00250 2.09360 R25 1.92032 0.06649 0.00000 0.03836 0.03836 1.95868 R26 2.36278 -0.02497 0.00000 -0.06061 -0.06047 2.30231 A1 2.11504 -0.00299 0.00000 -0.01144 -0.01104 2.10400 A2 2.15213 -0.00132 0.00000 -0.00605 -0.00638 2.14575 A3 1.80553 -0.00363 0.00000 0.00139 0.00077 1.80630 A4 2.19295 -0.00210 0.00000 -0.01074 -0.01148 2.18146 A5 1.99280 -0.01101 0.00000 -0.03985 -0.03953 1.95327 A6 1.44020 0.01571 0.00000 0.03897 0.03870 1.47890 A7 2.36146 0.00629 0.00000 0.00863 0.00842 2.36988 A8 1.82769 0.00255 0.00000 0.01633 0.01542 1.84311 A9 2.88657 0.00179 0.00000 0.00445 0.00332 2.88990 A10 2.84978 -0.01139 0.00000 -0.02051 -0.02049 2.82929 A11 1.84839 0.00453 0.00000 0.02719 0.02626 1.87464 A12 1.56846 -0.01205 0.00000 -0.01819 -0.01802 1.55044 A13 1.99313 -0.00435 0.00000 -0.01864 -0.01850 1.97463 A14 0.85506 0.00527 0.00000 0.00015 0.00043 0.85549 A15 0.95167 0.00076 0.00000 -0.00469 -0.00511 0.94656 A16 0.99256 -0.00013 0.00000 -0.00656 -0.00677 0.98579 A17 1.30923 0.00081 0.00000 -0.01420 -0.01472 1.29451 A18 1.14056 -0.00185 0.00000 -0.02177 -0.02157 1.11899 A19 1.24559 -0.00767 0.00000 -0.03657 -0.03651 1.20908 A20 2.14481 -0.00652 0.00000 -0.00693 -0.00746 2.13736 A21 2.13967 0.00539 0.00000 0.00824 0.00838 2.14805 A22 1.61064 -0.00388 0.00000 0.01296 0.01344 1.62408 A23 1.45400 0.01125 0.00000 0.03116 0.03090 1.48490 A24 1.55547 -0.00955 0.00000 -0.03062 -0.03065 1.52481 A25 2.07976 -0.00259 0.00000 -0.03681 -0.03740 2.04236 A26 2.74718 -0.00090 0.00000 -0.00551 -0.00613 2.74105 A27 2.27712 -0.00672 0.00000 -0.00691 -0.00731 2.26981 A28 2.09420 -0.00375 0.00000 -0.01588 -0.01578 2.07842 A29 0.82153 0.00287 0.00000 0.00238 0.00177 0.82330 A30 2.49968 -0.00297 0.00000 -0.02696 -0.02756 2.47212 A31 2.08182 -0.00552 0.00000 -0.02975 -0.03024 2.05158 A32 1.62349 0.00378 0.00000 0.01516 0.01579 1.63928 A33 2.09732 0.00078 0.00000 0.00772 0.00740 2.10472 A34 2.18310 0.00134 0.00000 -0.01112 -0.01071 2.17239 A35 2.00276 -0.00213 0.00000 0.00337 0.00326 2.00602 A36 2.41371 0.00129 0.00000 -0.04970 -0.05094 2.36277 A37 0.55127 0.00790 0.00000 0.01819 0.01813 0.56941 A38 2.00889 -0.00226 0.00000 0.00604 0.00582 2.01471 A39 2.04628 -0.00194 0.00000 -0.06022 -0.06034 1.98595 A40 1.50312 -0.00659 0.00000 0.01455 0.01472 1.51784 A41 2.35240 -0.00419 0.00000 -0.06257 -0.06291 2.28950 A42 2.00664 -0.00300 0.00000 0.01903 0.01825 2.02490 A43 2.20247 0.00110 0.00000 0.03703 0.03401 2.23648 A44 2.10397 -0.00941 0.00000 -0.02608 -0.02503 2.07894 A45 1.30806 0.02689 0.00000 0.05755 0.06034 1.36840 A46 2.58735 -0.00154 0.00000 0.00812 0.00794 2.59529 A47 1.67368 0.00404 0.00000 -0.01620 -0.01679 1.65689 A48 2.36900 -0.00090 0.00000 0.01984 0.01985 2.38885 A49 2.29662 -0.00836 0.00000 -0.00610 -0.00699 2.28962 A50 1.99901 -0.00315 0.00000 -0.00537 -0.00489 1.99412 A51 1.97478 0.01112 0.00000 0.01050 0.01090 1.98569 A52 0.81688 0.00509 0.00000 -0.00433 -0.00457 0.81231 A53 2.54769 0.00967 0.00000 0.08539 0.08395 2.63165 A54 1.41016 -0.00646 0.00000 -0.03248 -0.03197 1.37819 A55 2.20151 0.00296 0.00000 0.08414 0.08227 2.28378 A56 1.68628 -0.00740 0.00000 -0.01171 -0.01185 1.67443 A57 2.13677 0.00031 0.00000 0.06403 0.06088 2.19765 A58 1.96659 0.00212 0.00000 -0.05167 -0.05157 1.91502 A59 2.34812 -0.00377 0.00000 -0.07715 -0.07595 2.27217 A60 1.94833 0.00193 0.00000 0.03133 0.03146 1.97979 A61 1.33018 0.01602 0.00000 0.05370 0.05858 1.38876 D1 1.72971 0.01800 0.00000 0.06353 0.06283 1.79254 D2 -0.09247 0.00259 0.00000 0.01723 0.01690 -0.07556 D3 -2.33101 0.00779 0.00000 0.02251 0.02144 -2.30957 D4 -0.05832 -0.00089 0.00000 0.02203 0.02171 -0.03661 D5 -1.88050 -0.01631 0.00000 -0.02426 -0.02421 -1.90471 D6 2.16414 -0.01110 0.00000 -0.01898 -0.01967 2.14447 D7 -1.45616 0.01195 0.00000 0.03681 0.03643 -1.41972 D8 3.00485 -0.00346 0.00000 -0.00948 -0.00949 2.99536 D9 0.76631 0.00174 0.00000 -0.00421 -0.00495 0.76135 D10 -1.84281 0.00626 0.00000 0.01679 0.01683 -1.82597 D11 2.61820 -0.00915 0.00000 -0.02950 -0.02909 2.58911 D12 0.37966 -0.00394 0.00000 -0.02423 -0.02456 0.35510 D13 -2.34258 0.00692 0.00000 0.03381 0.03421 -2.30837 D14 2.11843 -0.00849 0.00000 -0.01248 -0.01171 2.10672 D15 -0.12011 -0.00328 0.00000 -0.00721 -0.00718 -0.12729 D16 2.15019 0.00364 0.00000 0.02114 0.02073 2.17092 D17 -1.04526 -0.00417 0.00000 -0.01221 -0.01272 -1.05797 D18 -2.20447 -0.00830 0.00000 -0.03291 -0.03235 -2.23682 D19 2.40803 0.00855 0.00000 0.01945 0.01945 2.42747 D20 -2.39886 -0.01336 0.00000 -0.05550 -0.05294 -2.45180 D21 -2.87703 -0.02172 0.00000 -0.08419 -0.08129 -2.95832 D22 -2.49172 -0.01287 0.00000 -0.07544 -0.07240 -2.56411 D23 -1.79160 -0.00820 0.00000 -0.04885 -0.04963 -1.84123 D24 -0.77378 0.00581 0.00000 0.03856 0.03912 -0.73465 D25 -2.13438 0.00125 0.00000 0.01158 0.01170 -2.12268 D26 -2.65198 -0.00530 0.00000 -0.00363 -0.00305 -2.65504 D27 1.69504 0.00542 0.00000 0.03052 0.03049 1.72552 D28 0.20042 0.00704 0.00000 -0.00554 -0.00698 0.19345 D29 -0.63433 -0.00201 0.00000 0.06997 0.07027 -0.56406 D30 -1.47188 0.00258 0.00000 0.00448 0.00493 -1.46694 D31 -2.96649 0.00420 0.00000 -0.03158 -0.03253 -2.99902 D32 2.48194 -0.00485 0.00000 0.04393 0.04472 2.52666 D33 -2.29428 0.01088 0.00000 0.00644 0.00692 -2.28735 D34 2.49430 0.01250 0.00000 -0.02962 -0.03054 2.46375 D35 1.65954 0.00345 0.00000 0.04589 0.04671 1.70625 D36 -2.71689 0.00363 0.00000 -0.01104 -0.01080 -2.72769 D37 2.07168 0.00525 0.00000 -0.04710 -0.04827 2.02342 D38 1.23693 -0.00380 0.00000 0.02841 0.02898 1.26591 D39 3.07421 -0.00063 0.00000 -0.01657 -0.01605 3.05816 D40 1.57960 0.00099 0.00000 -0.05263 -0.05352 1.52608 D41 0.74484 -0.00806 0.00000 0.02288 0.02373 0.76857 D42 2.20930 -0.00099 0.00000 0.00382 0.00349 2.21279 D43 -0.14250 -0.00039 0.00000 0.01573 0.01572 -0.12679 D44 -2.85013 0.00630 0.00000 0.01595 0.01538 -2.83475 D45 1.08125 0.00690 0.00000 0.02787 0.02761 1.10886 D46 -1.75554 0.00451 0.00000 -0.01889 -0.01960 -1.77514 D47 2.17584 0.00511 0.00000 -0.00697 -0.00737 2.16847 D48 -0.15508 0.01715 0.00000 0.03393 0.03664 -0.11843 D49 -1.19394 0.00784 0.00000 0.04566 0.04523 -1.14871 D50 2.20216 -0.00259 0.00000 -0.03867 -0.03952 2.16264 D51 -0.69034 0.01261 0.00000 0.05260 0.05575 -0.63459 D52 -2.31931 -0.01830 0.00000 -0.03095 -0.03136 -2.35067 D53 -0.94473 -0.00375 0.00000 -0.04597 -0.04628 -0.99101 D54 2.44596 0.01145 0.00000 0.04529 0.04899 2.49494 D55 0.81699 -0.01945 0.00000 -0.03825 -0.03812 0.77887 D56 -0.39027 -0.00478 0.00000 -0.00691 -0.00691 -0.39717 D57 -1.15241 -0.00636 0.00000 -0.00571 -0.00551 -1.15792 D58 2.17503 -0.00483 0.00000 0.00024 0.00020 2.17523 D59 0.58683 0.00131 0.00000 0.02439 0.02410 0.61093 D60 -0.17531 -0.00028 0.00000 0.02559 0.02550 -0.14981 D61 -3.13105 0.00126 0.00000 0.03154 0.03120 -3.09985 D62 -2.55980 0.00021 0.00000 0.01745 0.01769 -2.54211 D63 2.96124 -0.00137 0.00000 0.01865 0.01909 2.98033 D64 0.00550 0.00016 0.00000 0.02460 0.02480 0.03029 D65 1.49824 0.01219 0.00000 -0.00972 -0.01006 1.48818 D66 -2.15590 -0.01090 0.00000 -0.03314 -0.03336 -2.18926 D67 -0.55454 0.01290 0.00000 0.04390 0.04412 -0.51042 D68 -1.82720 0.00952 0.00000 -0.01689 -0.01704 -1.84424 D69 0.80185 -0.01357 0.00000 -0.04031 -0.04034 0.76150 D70 2.40321 0.01023 0.00000 0.03673 0.03714 2.44035 Item Value Threshold Converged? Maximum Force 0.066492 0.000015 NO RMS Force 0.010933 0.000010 NO Maximum Displacement 0.125088 0.000060 NO RMS Displacement 0.024534 0.000040 NO Predicted change in Energy=-2.874549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368163 1.073731 0.879811 2 6 0 -0.254529 0.614030 0.297002 3 1 0 -2.301005 0.486069 0.848290 4 1 0 -1.982858 1.882507 0.446468 5 1 0 0.104818 0.992669 -0.676379 6 1 0 -0.188043 -0.383105 -0.173872 7 6 0 -0.565897 3.336854 2.061664 8 6 0 -1.417886 2.436287 2.587153 9 1 0 -0.791280 4.416914 2.107238 10 1 0 -2.027543 2.529630 3.493330 11 1 0 -1.011985 1.606639 3.217616 12 6 0 0.681297 3.003620 1.425784 13 6 0 1.341884 1.847033 1.338347 14 1 0 1.269588 3.880382 1.090207 15 1 0 2.317990 1.613123 1.596823 16 1 0 1.147620 1.105321 2.285160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338348 0.000000 3 H 1.102966 2.123290 0.000000 4 H 1.104426 2.149069 1.487521 0.000000 5 H 2.144288 1.104521 2.892965 2.531993 0.000000 6 H 2.150652 1.104726 2.502975 2.956210 1.493665 7 C 2.676216 3.259564 3.551036 2.594565 3.666325 8 C 2.184959 3.149415 2.758060 2.282192 3.879858 9 H 3.607803 4.245820 4.394970 3.255954 4.502995 10 H 3.063479 4.126696 3.353679 3.115146 4.929065 11 H 2.424084 3.176319 2.920780 2.949230 4.097243 12 C 2.867550 2.803580 3.945338 3.051832 2.965694 13 C 2.855276 2.270072 3.919568 3.442472 2.513839 14 H 3.857368 3.690686 4.932446 3.870958 3.580000 15 H 3.793781 3.050504 4.813072 4.460177 3.232729 16 H 2.881869 2.481968 3.786962 3.712776 3.141789 6 7 8 9 10 6 H 0.000000 7 C 4.356431 0.000000 8 C 4.133369 1.346494 0.000000 9 H 5.348602 1.104266 2.132098 0.000000 10 H 5.031516 2.199474 1.096153 2.647913 0.000000 11 H 4.017481 2.128112 1.118281 3.029735 1.399745 12 C 3.845069 1.439056 2.465201 2.151805 3.440528 13 C 3.098547 2.526338 3.085947 3.427225 4.057453 14 H 4.679734 2.146662 3.398349 2.359957 4.297744 15 H 3.660668 3.391774 3.951597 4.217740 4.829118 16 H 3.169582 2.822380 2.905941 3.841567 3.683747 11 12 13 14 15 11 H 0.000000 12 C 2.833623 0.000000 13 C 3.021612 1.334808 0.000000 14 H 3.860227 1.107885 2.049709 0.000000 15 H 3.703477 2.154413 1.036488 2.548778 0.000000 16 H 2.405138 2.135304 1.218331 3.023864 1.449633 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 1.062100 -1.091205 -0.148049 2 6 0 1.788142 0.031092 -0.081058 3 1 0 1.544944 -2.077993 -0.049836 4 1 0 0.664396 -1.493496 -1.096600 5 1 0 2.066036 0.611844 -0.978537 6 1 0 2.870303 0.036690 0.141011 7 6 0 -1.452885 -0.197247 -0.342526 8 6 0 -1.049184 -1.251629 0.391199 9 1 0 -2.350098 -0.268338 -0.982338 10 1 0 -1.668674 -1.995339 0.905668 11 1 0 -0.753813 -1.091178 1.457765 12 6 0 -0.795741 1.082897 -0.359116 13 6 0 0.191733 1.573825 0.392946 14 1 0 -1.295615 1.842913 -0.991501 15 1 0 0.234605 2.442602 0.956592 16 1 0 0.222925 1.105891 1.517400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2966042 3.5587188 2.2466658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2192029885 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.319896081550 A.U. after 15 cycles Convg = 0.4840D-08 -V/T = 1.0150 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.79D-01 Max=3.81D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.13D-02 Max=3.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.08D-02 Max=9.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.44D-03 Max=2.37D-02 LinEq1: Iter= 4 NonCon= 51 RMS=6.46D-04 Max=5.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.59D-05 Max=6.93D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.57D-05 Max=1.11D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.71D-06 Max=1.73D-05 LinEq1: Iter= 8 NonCon= 27 RMS=3.67D-07 Max=1.57D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.89D-08 Max=1.93D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.54D-09 Max=3.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.064099640 0.000339171 -0.043277124 2 6 0.002401034 -0.007230453 -0.055835563 3 1 0.004577309 -0.032464358 0.039659191 4 1 0.020592663 0.035046017 0.001051290 5 1 0.018138646 0.039888119 0.008655267 6 1 0.009011910 -0.028795022 0.041964729 7 6 0.021165634 0.004538659 -0.022049958 8 6 0.040754387 -0.023552457 0.067430113 9 1 -0.004283090 -0.000274221 -0.006838499 10 1 -0.046772346 0.032025086 -0.018418965 11 1 0.021650462 -0.029661712 -0.030358634 12 6 -0.007303365 0.045741435 0.004777242 13 6 -0.047451842 -0.054648678 0.102219078 14 1 -0.006354585 0.005706822 -0.009469439 15 1 0.066196886 0.003680870 -0.043028466 16 1 -0.028224065 0.009660722 -0.036480260 ------------------------------------------------------------------- Cartesian Forces: Max 0.102219078 RMS 0.034825705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050779510 RMS 0.009233979 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04351 -0.00662 -0.00506 -0.00213 0.00004 Eigenvalues --- 0.00081 0.00227 0.00428 0.00805 0.00929 Eigenvalues --- 0.00982 0.01110 0.01248 0.01372 0.01535 Eigenvalues --- 0.01580 0.01782 0.01785 0.02160 0.02233 Eigenvalues --- 0.02619 0.03544 0.03993 0.04210 0.05802 Eigenvalues --- 0.06226 0.07912 0.08646 0.15928 0.22131 Eigenvalues --- 0.24511 0.26978 0.28835 0.32644 0.34770 Eigenvalues --- 0.35043 0.35577 0.38020 0.45187 0.50564 Eigenvalues --- 0.57489 0.58254 Eigenvectors required to have negative eigenvalues: R5 R12 R14 A42 R11 1 0.34510 0.32236 0.29236 -0.17154 0.16976 D55 A40 R8 D30 A25 1 -0.16354 -0.16343 0.15367 -0.14814 -0.14603 RFO step: Lambda0=4.135712059D-06 Lambda=-8.09525465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02292410 RMS(Int)= 0.00240713 Iteration 2 RMS(Cart)= 0.00089271 RMS(Int)= 0.00123640 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00123639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52911 0.02049 0.00000 0.01435 0.01289 2.54201 R2 2.08430 0.00635 0.00000 0.00178 0.00318 2.08749 R3 2.08706 0.00991 0.00000 0.00661 0.00628 2.09334 R4 5.05732 0.00520 0.00000 -0.00905 -0.00899 5.04833 R5 4.12897 0.00041 0.00000 -0.02884 -0.02789 4.10108 R6 4.58085 -0.01021 0.00000 -0.03719 -0.03600 4.54485 R7 5.41888 0.00963 0.00000 0.03489 0.03542 5.45431 R8 5.39569 0.00493 0.00000 0.03612 0.03533 5.43102 R9 2.08724 0.00754 0.00000 0.00744 0.00693 2.09417 R10 2.08763 0.00865 0.00000 0.00099 0.00099 2.08862 R11 5.29800 0.01322 0.00000 0.02493 0.02444 5.32244 R12 4.28982 -0.00518 0.00000 0.02511 0.02509 4.31490 R13 4.69024 -0.02081 0.00000 -0.09280 -0.09091 4.59933 R14 5.21198 0.00704 0.00000 -0.03880 -0.04118 5.17079 R15 4.90302 -0.00981 0.00000 -0.01828 -0.01765 4.88536 R16 4.31272 -0.00038 0.00000 0.00983 0.01080 4.32352 R17 4.75047 -0.00613 0.00000 0.00457 0.00523 4.75570 R18 2.54450 0.01800 0.00000 0.01253 0.01209 2.55659 R19 2.08676 0.00032 0.00000 -0.00052 -0.00052 2.08624 R20 2.71942 -0.01324 0.00000 -0.01283 -0.01392 2.70550 R21 2.07143 0.01351 0.00000 0.00529 0.00529 2.07672 R22 2.11325 0.01121 0.00000 0.00765 0.00733 2.12057 R23 2.52242 0.02893 0.00000 0.02113 0.01956 2.54198 R24 2.09360 0.00401 0.00000 0.00155 0.00155 2.09515 R25 1.95868 0.05078 0.00000 0.04097 0.04097 1.99964 R26 2.30231 -0.02144 0.00000 -0.05877 -0.05921 2.24310 A1 2.10400 -0.00271 0.00000 0.00197 0.00336 2.10737 A2 2.14575 -0.00151 0.00000 -0.01554 -0.01576 2.12999 A3 1.80630 -0.00326 0.00000 -0.00840 -0.00897 1.79733 A4 2.18146 -0.00288 0.00000 -0.01576 -0.01641 2.16506 A5 1.95327 -0.01033 0.00000 -0.03423 -0.03441 1.91886 A6 1.47890 0.01426 0.00000 0.05149 0.05187 1.53077 A7 2.36988 0.00549 0.00000 0.00220 -0.00036 2.36952 A8 1.84311 0.00264 0.00000 -0.01257 -0.01522 1.82789 A9 2.88990 0.00177 0.00000 -0.00564 -0.01154 2.87835 A10 2.82929 -0.00971 0.00000 -0.04103 -0.04242 2.78687 A11 1.87464 0.00368 0.00000 0.02838 0.02767 1.90232 A12 1.55044 -0.01058 0.00000 -0.01208 -0.01184 1.53860 A13 1.97463 -0.00460 0.00000 -0.01160 -0.01155 1.96308 A14 0.85549 0.00400 0.00000 0.00340 0.00311 0.85860 A15 0.94656 0.00012 0.00000 -0.00463 -0.00525 0.94132 A16 0.98579 -0.00044 0.00000 -0.00682 -0.00731 0.97848 A17 1.29451 -0.00066 0.00000 -0.01366 -0.01451 1.28000 A18 1.11899 -0.00207 0.00000 -0.01674 -0.01724 1.10175 A19 1.20908 -0.00782 0.00000 -0.03138 -0.03209 1.17700 A20 2.13736 -0.00615 0.00000 -0.02164 -0.02191 2.11545 A21 2.14805 0.00464 0.00000 0.02367 0.02254 2.17058 A22 1.62408 -0.00322 0.00000 0.00914 0.00959 1.63368 A23 1.48490 0.01070 0.00000 0.04169 0.04285 1.52775 A24 1.52481 -0.00938 0.00000 -0.02674 -0.02667 1.49814 A25 2.04236 -0.00295 0.00000 -0.01374 -0.01417 2.02819 A26 2.74105 -0.00194 0.00000 -0.03582 -0.03652 2.70452 A27 2.26981 -0.00614 0.00000 -0.04183 -0.04190 2.22790 A28 2.07842 -0.00356 0.00000 -0.04769 -0.04789 2.03053 A29 0.82330 0.00194 0.00000 0.00404 0.00333 0.82663 A30 2.47212 -0.00336 0.00000 -0.02275 -0.02323 2.44889 A31 2.05158 -0.00528 0.00000 -0.02459 -0.02483 2.02675 A32 1.63928 0.00317 0.00000 0.01475 0.01521 1.65450 A33 2.10472 0.00073 0.00000 0.00425 0.00350 2.10822 A34 2.17239 0.00070 0.00000 -0.00847 -0.00812 2.16427 A35 2.00602 -0.00144 0.00000 0.00413 0.00451 2.01053 A36 2.36277 -0.00071 0.00000 -0.03392 -0.03503 2.32774 A37 0.56941 0.00672 0.00000 0.02484 0.02512 0.59453 A38 2.01471 -0.00166 0.00000 0.01268 0.01326 2.02797 A39 1.98595 -0.00282 0.00000 -0.04677 -0.04698 1.93897 A40 1.51784 -0.00579 0.00000 -0.01064 -0.01075 1.50710 A41 2.28950 -0.00512 0.00000 -0.04992 -0.05037 2.23913 A42 2.02490 -0.00344 0.00000 0.00073 -0.00013 2.02477 A43 2.23648 0.00027 0.00000 0.01410 0.01140 2.24787 A44 2.07894 -0.00728 0.00000 -0.01629 -0.01629 2.06265 A45 1.36840 0.02428 0.00000 0.07024 0.07163 1.44003 A46 2.59529 -0.00133 0.00000 0.01092 0.01030 2.60559 A47 1.65689 0.00234 0.00000 -0.01390 -0.01437 1.64252 A48 2.38885 -0.00033 0.00000 0.01918 0.01883 2.40768 A49 2.28962 -0.00818 0.00000 -0.01288 -0.01346 2.27616 A50 1.99412 -0.00218 0.00000 -0.00633 -0.00589 1.98823 A51 1.98569 0.00997 0.00000 0.01809 0.01826 2.00394 A52 0.81231 0.00372 0.00000 -0.00538 -0.00584 0.80647 A53 2.63165 0.00925 0.00000 0.08188 0.07990 2.71155 A54 1.37819 -0.00646 0.00000 -0.03313 -0.03267 1.34552 A55 2.28378 0.00341 0.00000 0.08369 0.08084 2.36462 A56 1.67443 -0.00649 0.00000 -0.02002 -0.02010 1.65433 A57 2.19765 0.00045 0.00000 0.06896 0.06407 2.26172 A58 1.91502 0.00062 0.00000 -0.03958 -0.03965 1.87538 A59 2.27217 -0.00506 0.00000 -0.08132 -0.07955 2.19262 A60 1.97979 0.00226 0.00000 0.02757 0.02796 2.00775 A61 1.38876 0.01544 0.00000 0.06368 0.06755 1.45631 D1 1.79254 0.01614 0.00000 0.07536 0.07665 1.86918 D2 -0.07556 0.00174 0.00000 0.01241 0.01286 -0.06271 D3 -2.30957 0.00658 0.00000 0.05403 0.05531 -2.25426 D4 -0.03661 -0.00077 0.00000 0.01250 0.01212 -0.02449 D5 -1.90471 -0.01516 0.00000 -0.05046 -0.05167 -1.95638 D6 2.14447 -0.01033 0.00000 -0.00883 -0.00922 2.13525 D7 -1.41972 0.01064 0.00000 0.02587 0.02526 -1.39446 D8 2.99536 -0.00375 0.00000 -0.03708 -0.03853 2.95683 D9 0.76135 0.00109 0.00000 0.00454 0.00392 0.76528 D10 -1.82597 0.00586 0.00000 0.01418 0.01408 -1.81189 D11 2.58911 -0.00853 0.00000 -0.04877 -0.04971 2.53941 D12 0.35510 -0.00369 0.00000 -0.00715 -0.00725 0.34785 D13 -2.30837 0.00721 0.00000 0.02432 0.02438 -2.28399 D14 2.10672 -0.00718 0.00000 -0.03864 -0.03941 2.06731 D15 -0.12729 -0.00235 0.00000 0.00299 0.00305 -0.12424 D16 2.17092 0.00365 0.00000 0.01564 0.01572 2.18664 D17 -1.05797 -0.00378 0.00000 -0.04565 -0.04754 -1.10551 D18 -2.23682 -0.00740 0.00000 -0.02277 -0.02235 -2.25917 D19 2.42747 0.00772 0.00000 0.02362 0.02406 2.45154 D20 -2.45180 -0.01241 0.00000 -0.06303 -0.06203 -2.51383 D21 -2.95832 -0.01969 0.00000 -0.07617 -0.07462 -3.03294 D22 -2.56411 -0.01224 0.00000 -0.06647 -0.06496 -2.62907 D23 -1.84123 -0.00894 0.00000 -0.14561 -0.14410 -1.98533 D24 -0.73465 0.00526 0.00000 0.04314 0.04322 -0.69144 D25 -2.12268 0.00066 0.00000 0.01559 0.01556 -2.10712 D26 -2.65504 -0.00485 0.00000 0.00145 0.00149 -2.65354 D27 1.72552 0.00527 0.00000 0.10132 0.09966 1.82519 D28 0.19345 0.00685 0.00000 0.03672 0.03365 0.22710 D29 -0.56406 -0.00101 0.00000 0.11759 0.11621 -0.44785 D30 -1.46694 0.00252 0.00000 0.02607 0.02633 -1.44061 D31 -2.99902 0.00409 0.00000 -0.03853 -0.03968 -3.03870 D32 2.52666 -0.00377 0.00000 0.04233 0.04288 2.56954 D33 -2.28735 0.00956 0.00000 0.02514 0.02568 -2.26168 D34 2.46375 0.01114 0.00000 -0.03945 -0.04033 2.42342 D35 1.70625 0.00328 0.00000 0.04141 0.04223 1.74848 D36 -2.72769 0.00324 0.00000 0.00879 0.00929 -2.71840 D37 2.02342 0.00482 0.00000 -0.05581 -0.05672 1.96670 D38 1.26591 -0.00304 0.00000 0.02506 0.02584 1.29175 D39 3.05816 -0.00020 0.00000 0.00190 0.00253 3.06068 D40 1.52608 0.00138 0.00000 -0.06270 -0.06348 1.46259 D41 0.76857 -0.00648 0.00000 0.01816 0.01908 0.78765 D42 2.21279 -0.00086 0.00000 -0.01999 -0.02058 2.19220 D43 -0.12679 -0.00010 0.00000 -0.00852 -0.00848 -0.13527 D44 -2.83475 0.00620 0.00000 0.05683 0.05392 -2.78084 D45 1.10886 0.00696 0.00000 0.06831 0.06602 1.17487 D46 -1.77514 0.00463 0.00000 -0.01168 -0.01231 -1.78745 D47 2.16847 0.00539 0.00000 -0.00021 -0.00021 2.16826 D48 -0.11843 0.01639 0.00000 0.05212 0.05712 -0.06132 D49 -1.14871 0.00767 0.00000 0.03996 0.03931 -1.10939 D50 2.16264 -0.00330 0.00000 -0.02436 -0.02470 2.13794 D51 -0.63459 0.01256 0.00000 0.05709 0.05832 -0.57627 D52 -2.35067 -0.01622 0.00000 -0.03941 -0.03967 -2.39033 D53 -0.99101 -0.00429 0.00000 -0.03319 -0.03350 -1.02452 D54 2.49494 0.01158 0.00000 0.04826 0.04952 2.54446 D55 0.77887 -0.01721 0.00000 -0.04824 -0.04847 0.73040 D56 -0.39717 -0.00407 0.00000 -0.00294 -0.00273 -0.39990 D57 -1.15792 -0.00562 0.00000 -0.00072 -0.00059 -1.15850 D58 2.17523 -0.00414 0.00000 0.00489 0.00460 2.17983 D59 0.61093 0.00167 0.00000 0.02374 0.02377 0.63470 D60 -0.14981 0.00012 0.00000 0.02595 0.02591 -0.12390 D61 -3.09985 0.00160 0.00000 0.03157 0.03110 -3.06875 D62 -2.54211 0.00074 0.00000 0.01536 0.01541 -2.52670 D63 2.98033 -0.00080 0.00000 0.01758 0.01756 2.99789 D64 0.03029 0.00068 0.00000 0.02319 0.02274 0.05304 D65 1.48818 0.01013 0.00000 -0.00623 -0.00671 1.48147 D66 -2.18926 -0.00902 0.00000 -0.03116 -0.03182 -2.22108 D67 -0.51042 0.01212 0.00000 0.04052 0.04073 -0.46969 D68 -1.84424 0.00762 0.00000 -0.01392 -0.01405 -1.85829 D69 0.76150 -0.01153 0.00000 -0.03884 -0.03916 0.72235 D70 2.44035 0.00961 0.00000 0.03284 0.03339 2.47374 Item Value Threshold Converged? Maximum Force 0.050780 0.000015 NO RMS Force 0.009234 0.000010 NO Maximum Displacement 0.099814 0.000060 NO RMS Displacement 0.022860 0.000040 NO Predicted change in Energy=-3.087037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391467 1.081756 0.879816 2 6 0 -0.273863 0.612347 0.296632 3 1 0 -2.317709 0.479938 0.891699 4 1 0 -1.984876 1.904914 0.435544 5 1 0 0.084400 1.020209 -0.669483 6 1 0 -0.177942 -0.395113 -0.147664 7 6 0 -0.557517 3.334522 2.048690 8 6 0 -1.400366 2.422835 2.586037 9 1 0 -0.794593 4.412231 2.082407 10 1 0 -2.053650 2.522599 3.464084 11 1 0 -0.960521 1.586610 3.191436 12 6 0 0.690246 3.004051 1.429324 13 6 0 1.342560 1.830055 1.354004 14 1 0 1.281427 3.886184 1.110620 15 1 0 2.350363 1.665942 1.631702 16 1 0 1.117516 1.072626 2.239795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345171 0.000000 3 H 1.104650 2.132825 0.000000 4 H 1.107747 2.148858 1.532779 0.000000 5 H 2.140630 1.108189 2.915357 2.507128 0.000000 6 H 2.170138 1.105249 2.534678 2.982493 1.531095 7 C 2.671459 3.249677 3.547613 2.585223 3.627198 8 C 2.170198 3.128618 2.736266 2.287907 3.843215 9 H 3.590898 4.230753 4.381849 3.227317 4.455484 10 H 3.031989 4.104809 3.295354 3.091654 4.890277 11 H 2.405031 3.130587 2.890583 2.957290 4.039723 12 C 2.886296 2.816513 3.963329 3.058101 2.950876 13 C 2.873971 2.283347 3.928628 3.452681 2.516608 14 H 3.881037 3.714770 4.960264 3.879420 3.579868 15 H 3.861074 3.127145 4.872895 4.503577 3.293480 16 H 2.853878 2.433860 3.737568 3.684137 3.087713 6 7 8 9 10 6 H 0.000000 7 C 4.344907 0.000000 8 C 4.111967 1.352890 0.000000 9 H 5.335169 1.103992 2.139696 0.000000 10 H 5.007599 2.213814 1.098954 2.657999 0.000000 11 H 3.960965 2.126846 1.122159 3.040001 1.464699 12 C 3.846421 1.431690 2.458954 2.148077 3.449784 13 C 3.085175 2.521170 3.064789 3.430105 4.057868 14 H 4.694948 2.136825 3.392678 2.351799 4.303591 15 H 3.715699 3.378431 3.943552 4.199521 4.846319 16 H 3.087463 2.821068 2.877964 3.851479 3.695619 11 12 13 14 15 11 H 0.000000 12 C 2.799858 0.000000 13 C 2.956282 1.345159 0.000000 14 H 3.826770 1.108705 2.071385 0.000000 15 H 3.660739 2.141840 1.058166 2.518655 0.000000 16 H 2.342656 2.137715 1.187000 3.036117 1.497235 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 1.123104 -1.041693 -0.155757 2 6 0 1.782685 0.128966 -0.092542 3 1 0 1.655376 -1.998402 -0.008634 4 1 0 0.743285 -1.451299 -1.112347 5 1 0 1.991821 0.720239 -1.006184 6 1 0 2.854205 0.228511 0.159470 7 6 0 -1.430992 -0.281858 -0.345338 8 6 0 -0.955862 -1.297229 0.412016 9 1 0 -2.314031 -0.424657 -0.992368 10 1 0 -1.510806 -2.111889 0.897881 11 1 0 -0.650557 -1.072653 1.468233 12 6 0 -0.870407 1.035422 -0.361217 13 6 0 0.092692 1.582592 0.401998 14 1 0 -1.434708 1.756560 -0.986318 15 1 0 0.010923 2.489114 0.941671 16 1 0 0.207172 1.107278 1.483636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2776425 3.5723927 2.2543701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2056822303 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.289077796943 A.U. after 15 cycles Convg = 0.4599D-08 -V/T = 1.0136 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.83D-01 Max=3.71D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.24D-02 Max=3.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.11D-02 Max=1.03D-01 LinEq1: Iter= 3 NonCon= 51 RMS=2.57D-03 Max=2.78D-02 LinEq1: Iter= 4 NonCon= 51 RMS=6.97D-04 Max=5.48D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.93D-05 Max=7.21D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.81D-05 Max=1.48D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.71D-06 Max=1.74D-05 LinEq1: Iter= 8 NonCon= 24 RMS=3.54D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.64D-08 Max=1.80D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.86D-09 Max=2.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.058745238 -0.002275816 -0.043531272 2 6 -0.001343726 -0.003630365 -0.055105101 3 1 0.007155342 -0.026785740 0.037483071 4 1 0.020013911 0.028708886 0.001312508 5 1 0.015649046 0.034756075 0.010607450 6 1 0.008327498 -0.023527041 0.041157113 7 6 0.012451013 0.002424450 -0.017018428 8 6 0.041580620 -0.022605524 0.064663477 9 1 -0.004693434 -0.000600796 -0.006387492 10 1 -0.039890880 0.027666406 -0.021669820 11 1 0.016984393 -0.022728535 -0.028425439 12 6 -0.000450954 0.034620421 0.004861115 13 6 -0.036419127 -0.041820862 0.095432902 14 1 -0.004999611 0.003263661 -0.009075733 15 1 0.049754101 0.006374779 -0.042949630 16 1 -0.025372954 0.006160000 -0.031354720 ------------------------------------------------------------------- Cartesian Forces: Max 0.095432902 RMS 0.031160956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035125956 RMS 0.007523970 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04335 -0.00681 -0.00552 -0.00085 0.00110 Eigenvalues --- 0.00132 0.00276 0.00487 0.00828 0.00932 Eigenvalues --- 0.01020 0.01117 0.01247 0.01382 0.01577 Eigenvalues --- 0.01598 0.01812 0.01849 0.02123 0.02393 Eigenvalues --- 0.02699 0.03598 0.04113 0.04771 0.05768 Eigenvalues --- 0.06367 0.08144 0.08911 0.18219 0.21903 Eigenvalues --- 0.24491 0.26818 0.28460 0.32953 0.34751 Eigenvalues --- 0.34968 0.35393 0.38168 0.41718 0.49553 Eigenvalues --- 0.55237 0.56101 Eigenvectors required to have negative eigenvalues: R5 R12 R14 D55 A42 1 0.35741 0.32000 0.30083 -0.17314 -0.17196 R11 A40 R8 D29 A25 1 0.16609 -0.16351 0.15444 0.15079 -0.14559 RFO step: Lambda0=1.082574275D-04 Lambda=-6.86774651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02352155 RMS(Int)= 0.00336891 Iteration 2 RMS(Cart)= 0.00123545 RMS(Int)= 0.00199238 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00199232 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00199232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54201 0.01461 0.00000 0.01370 0.01203 2.55404 R2 2.08749 0.00420 0.00000 0.00044 0.00282 2.09030 R3 2.09334 0.00674 0.00000 0.00363 0.00301 2.09635 R4 5.04833 0.00406 0.00000 -0.01221 -0.01201 5.03632 R5 4.10108 0.00026 0.00000 -0.03997 -0.03853 4.06255 R6 4.54485 -0.00917 0.00000 -0.03533 -0.03338 4.51147 R7 5.45431 0.00884 0.00000 0.03757 0.03874 5.49305 R8 5.43102 0.00385 0.00000 0.03275 0.03201 5.46302 R9 2.09417 0.00553 0.00000 0.00547 0.00494 2.09911 R10 2.08862 0.00562 0.00000 -0.00091 -0.00091 2.08771 R11 5.32244 0.00968 0.00000 0.02049 0.01929 5.34173 R12 4.31490 -0.00361 0.00000 0.01849 0.01912 4.33402 R13 4.59933 -0.01771 0.00000 -0.07715 -0.07576 4.52356 R14 5.17079 0.00505 0.00000 -0.07118 -0.07527 5.09552 R15 4.88536 -0.00902 0.00000 -0.01037 -0.00911 4.87625 R16 4.32352 0.00008 0.00000 0.01328 0.01458 4.33809 R17 4.75570 -0.00608 0.00000 -0.00202 -0.00006 4.75564 R18 2.55659 0.01238 0.00000 0.01136 0.01087 2.56746 R19 2.08624 0.00023 0.00000 -0.00100 -0.00100 2.08524 R20 2.70550 -0.00864 0.00000 -0.01158 -0.01232 2.69318 R21 2.07672 0.00891 0.00000 0.00239 0.00239 2.07911 R22 2.12057 0.00759 0.00000 0.00369 0.00304 2.12361 R23 2.54198 0.02013 0.00000 0.01851 0.01388 2.55586 R24 2.09515 0.00254 0.00000 0.00004 0.00004 2.09519 R25 1.99964 0.03513 0.00000 0.03331 0.03331 2.03295 R26 2.24310 -0.01657 0.00000 -0.04646 -0.04772 2.19538 A1 2.10737 -0.00191 0.00000 0.00816 0.00886 2.11623 A2 2.12999 -0.00169 0.00000 -0.01470 -0.01513 2.11486 A3 1.79733 -0.00292 0.00000 -0.01110 -0.01214 1.78519 A4 2.16506 -0.00346 0.00000 -0.02159 -0.02260 2.14246 A5 1.91886 -0.00923 0.00000 -0.03998 -0.04011 1.87875 A6 1.53077 0.01244 0.00000 0.06047 0.06307 1.59383 A7 2.36952 0.00400 0.00000 -0.00791 -0.01195 2.35757 A8 1.82789 0.00196 0.00000 -0.03106 -0.03598 1.79191 A9 2.87835 0.00084 0.00000 -0.02466 -0.03430 2.84406 A10 2.78687 -0.00805 0.00000 -0.05818 -0.06295 2.72391 A11 1.90232 0.00281 0.00000 0.03325 0.03245 1.93477 A12 1.53860 -0.00886 0.00000 -0.00693 -0.00619 1.53241 A13 1.96308 -0.00456 0.00000 -0.00662 -0.00654 1.95654 A14 0.85860 0.00276 0.00000 0.00329 0.00285 0.86145 A15 0.94132 -0.00033 0.00000 -0.00566 -0.00685 0.93447 A16 0.97848 -0.00073 0.00000 -0.00826 -0.00891 0.96957 A17 1.28000 -0.00179 0.00000 -0.01782 -0.01933 1.26067 A18 1.10175 -0.00216 0.00000 -0.01843 -0.01919 1.08256 A19 1.17700 -0.00745 0.00000 -0.03597 -0.03709 1.13990 A20 2.11545 -0.00537 0.00000 -0.02143 -0.02111 2.09433 A21 2.17058 0.00367 0.00000 0.01974 0.01836 2.18895 A22 1.63368 -0.00248 0.00000 0.00615 0.00623 1.63991 A23 1.52775 0.01004 0.00000 0.04507 0.04603 1.57379 A24 1.49814 -0.00879 0.00000 -0.02818 -0.02780 1.47033 A25 2.02819 -0.00297 0.00000 -0.01186 -0.01202 2.01617 A26 2.70452 -0.00290 0.00000 -0.03721 -0.03848 2.66605 A27 2.22790 -0.00575 0.00000 -0.04218 -0.04231 2.18559 A28 2.03053 -0.00373 0.00000 -0.04603 -0.04636 1.98417 A29 0.82663 0.00131 0.00000 0.00273 0.00167 0.82830 A30 2.44889 -0.00357 0.00000 -0.02865 -0.02942 2.41947 A31 2.02675 -0.00482 0.00000 -0.02943 -0.02980 1.99695 A32 1.65450 0.00246 0.00000 0.01665 0.01749 1.67199 A33 2.10822 0.00062 0.00000 0.00472 0.00336 2.11157 A34 2.16427 0.00000 0.00000 -0.01305 -0.01278 2.15148 A35 2.01053 -0.00063 0.00000 0.00824 0.00931 2.01984 A36 2.32774 -0.00248 0.00000 -0.04536 -0.04683 2.28091 A37 0.59453 0.00545 0.00000 0.03073 0.03182 0.62635 A38 2.02797 -0.00099 0.00000 0.02174 0.02299 2.05096 A39 1.93897 -0.00357 0.00000 -0.05995 -0.06017 1.87880 A40 1.50710 -0.00493 0.00000 -0.01015 -0.01099 1.49611 A41 2.23913 -0.00591 0.00000 -0.06333 -0.06403 2.17509 A42 2.02477 -0.00357 0.00000 0.00520 0.00441 2.02918 A43 2.24787 -0.00046 0.00000 0.00990 0.00609 2.25397 A44 2.06265 -0.00509 0.00000 -0.01361 -0.01367 2.04897 A45 1.44003 0.02089 0.00000 0.07472 0.07658 1.51662 A46 2.60559 -0.00111 0.00000 0.00716 0.00658 2.61217 A47 1.64252 0.00093 0.00000 -0.01632 -0.01700 1.62551 A48 2.40768 0.00006 0.00000 0.01728 0.01618 2.42386 A49 2.27616 -0.00749 0.00000 -0.01846 -0.01906 2.25710 A50 1.98823 -0.00129 0.00000 -0.00442 -0.00311 1.98513 A51 2.00394 0.00842 0.00000 0.02211 0.02147 2.02542 A52 0.80647 0.00243 0.00000 -0.00522 -0.00566 0.80082 A53 2.71155 0.00813 0.00000 0.06487 0.06296 2.77451 A54 1.34552 -0.00622 0.00000 -0.03118 -0.03111 1.31440 A55 2.36462 0.00327 0.00000 0.06474 0.06209 2.42671 A56 1.65433 -0.00558 0.00000 -0.02011 -0.02003 1.63430 A57 2.26172 0.00028 0.00000 0.05020 0.04606 2.30778 A58 1.87538 -0.00067 0.00000 -0.03190 -0.03236 1.84302 A59 2.19262 -0.00543 0.00000 -0.06536 -0.06421 2.12841 A60 2.00775 0.00233 0.00000 0.02075 0.02174 2.02949 A61 1.45631 0.01408 0.00000 0.06481 0.06653 1.52284 D1 1.86918 0.01425 0.00000 0.09877 0.10328 1.97247 D2 -0.06271 0.00090 0.00000 0.03328 0.03671 -0.02600 D3 -2.25426 0.00601 0.00000 0.07822 0.08308 -2.17118 D4 -0.02449 -0.00069 0.00000 0.01660 0.01617 -0.00832 D5 -1.95638 -0.01404 0.00000 -0.04889 -0.05041 -2.00678 D6 2.13525 -0.00893 0.00000 -0.00395 -0.00404 2.13121 D7 -1.39446 0.00901 0.00000 0.02460 0.02395 -1.37051 D8 2.95683 -0.00435 0.00000 -0.04089 -0.04262 2.91421 D9 0.76528 0.00076 0.00000 0.00405 0.00375 0.76903 D10 -1.81189 0.00527 0.00000 0.01124 0.01149 -1.80041 D11 2.53941 -0.00808 0.00000 -0.05424 -0.05509 2.48432 D12 0.34785 -0.00297 0.00000 -0.00931 -0.00872 0.33913 D13 -2.28399 0.00691 0.00000 0.02431 0.02456 -2.25943 D14 2.06731 -0.00644 0.00000 -0.04117 -0.04202 2.02530 D15 -0.12424 -0.00134 0.00000 0.00377 0.00435 -0.11989 D16 2.18664 0.00358 0.00000 0.02212 0.02226 2.20891 D17 -1.10551 -0.00370 0.00000 -0.06765 -0.07177 -1.17729 D18 -2.25917 -0.00618 0.00000 -0.02145 -0.02053 -2.27970 D19 2.45154 0.00679 0.00000 0.03034 0.03136 2.48290 D20 -2.51383 -0.01140 0.00000 -0.06759 -0.06678 -2.58062 D21 -3.03294 -0.01731 0.00000 -0.08403 -0.08175 -3.11469 D22 -2.62907 -0.01138 0.00000 -0.07215 -0.07031 -2.69938 D23 -1.98533 -0.00997 0.00000 -0.19561 -0.18640 -2.17173 D24 -0.69144 0.00454 0.00000 0.04593 0.04386 -0.64757 D25 -2.10712 0.00013 0.00000 0.01288 0.01090 -2.09622 D26 -2.65354 -0.00418 0.00000 -0.00061 -0.00245 -2.65599 D27 1.82519 0.00519 0.00000 0.12737 0.12240 1.94759 D28 0.22710 0.00657 0.00000 0.06836 0.06298 0.29008 D29 -0.44785 0.00008 0.00000 0.13302 0.12836 -0.31949 D30 -1.44061 0.00242 0.00000 0.02838 0.02856 -1.41205 D31 -3.03870 0.00379 0.00000 -0.03063 -0.03086 -3.06956 D32 2.56954 -0.00270 0.00000 0.03403 0.03452 2.60406 D33 -2.26168 0.00806 0.00000 0.02606 0.02683 -2.23485 D34 2.42342 0.00943 0.00000 -0.03295 -0.03260 2.39082 D35 1.74848 0.00294 0.00000 0.03171 0.03278 1.78126 D36 -2.71840 0.00284 0.00000 0.00679 0.00743 -2.71097 D37 1.96670 0.00421 0.00000 -0.05221 -0.05199 1.91471 D38 1.29175 -0.00228 0.00000 0.01245 0.01339 1.30514 D39 3.06068 0.00019 0.00000 0.00049 0.00121 3.06189 D40 1.46259 0.00156 0.00000 -0.05852 -0.05822 1.40438 D41 0.78765 -0.00493 0.00000 0.00614 0.00716 0.79481 D42 2.19220 -0.00081 0.00000 -0.01839 -0.01940 2.17280 D43 -0.13527 0.00009 0.00000 -0.00388 -0.00473 -0.14000 D44 -2.78084 0.00601 0.00000 0.05307 0.05093 -2.72991 D45 1.17487 0.00690 0.00000 0.06758 0.06560 1.24048 D46 -1.78745 0.00456 0.00000 -0.00368 -0.00415 -1.79160 D47 2.16826 0.00545 0.00000 0.01083 0.01052 2.17878 D48 -0.06132 0.01508 0.00000 0.05761 0.06223 0.00091 D49 -1.10939 0.00730 0.00000 0.04534 0.04438 -1.06501 D50 2.13794 -0.00382 0.00000 -0.03035 -0.03002 2.10792 D51 -0.57627 0.01200 0.00000 0.06776 0.06900 -0.50727 D52 -2.39033 -0.01384 0.00000 -0.03770 -0.03805 -2.42839 D53 -1.02452 -0.00469 0.00000 -0.03607 -0.03608 -1.06059 D54 2.54446 0.01113 0.00000 0.06204 0.06295 2.60741 D55 0.73040 -0.01471 0.00000 -0.04342 -0.04411 0.68629 D56 -0.39990 -0.00322 0.00000 -0.00315 -0.00241 -0.40231 D57 -1.15850 -0.00465 0.00000 -0.00079 -0.00046 -1.15897 D58 2.17983 -0.00335 0.00000 0.00152 0.00133 2.18116 D59 0.63470 0.00200 0.00000 0.02349 0.02405 0.65874 D60 -0.12390 0.00057 0.00000 0.02585 0.02599 -0.09791 D61 -3.06875 0.00187 0.00000 0.02816 0.02778 -3.04097 D62 -2.52670 0.00119 0.00000 0.01803 0.01823 -2.50846 D63 2.99789 -0.00024 0.00000 0.02040 0.02018 3.01807 D64 0.05304 0.00105 0.00000 0.02270 0.02197 0.07500 D65 1.48147 0.00781 0.00000 -0.00537 -0.00594 1.47552 D66 -2.22108 -0.00699 0.00000 -0.03020 -0.03075 -2.25183 D67 -0.46969 0.01092 0.00000 0.03597 0.03612 -0.43357 D68 -1.85829 0.00561 0.00000 -0.01014 -0.01011 -1.86840 D69 0.72235 -0.00920 0.00000 -0.03497 -0.03492 0.68743 D70 2.47374 0.00872 0.00000 0.03120 0.03196 2.50570 Item Value Threshold Converged? Maximum Force 0.035126 0.000015 NO RMS Force 0.007524 0.000010 NO Maximum Displacement 0.121222 0.000060 NO RMS Displacement 0.023834 0.000040 NO Predicted change in Energy=-2.915126D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415431 1.093480 0.876713 2 6 0 -0.292618 0.616623 0.294861 3 1 0 -2.328319 0.473865 0.955847 4 1 0 -1.989227 1.926243 0.420749 5 1 0 0.066296 1.054080 -0.661013 6 1 0 -0.168545 -0.399798 -0.119877 7 6 0 -0.547382 3.331350 2.034822 8 6 0 -1.376034 2.403415 2.580882 9 1 0 -0.802708 4.404620 2.057805 10 1 0 -2.078201 2.508187 3.421395 11 1 0 -0.902947 1.564776 3.160300 12 6 0 0.702362 3.005486 1.432275 13 6 0 1.340030 1.814267 1.371934 14 1 0 1.295790 3.891332 1.128313 15 1 0 2.369962 1.704528 1.662662 16 1 0 1.080979 1.049251 2.206976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351537 0.000000 3 H 1.106141 2.145078 0.000000 4 H 1.109342 2.146959 1.584524 0.000000 5 H 2.135806 1.110803 2.947044 2.481139 0.000000 6 H 2.185817 1.104769 2.566143 3.002937 1.568994 7 C 2.665106 3.234519 3.535696 2.580402 3.581910 8 C 2.149808 3.097145 2.696433 2.295621 3.796169 9 H 3.568481 4.209167 4.358054 3.198458 4.401506 10 H 2.985979 4.067129 3.206237 3.057851 4.835220 11 H 2.387369 3.079324 2.842778 2.969142 3.975258 12 C 2.906796 2.826723 3.977576 3.071254 2.931624 13 C 2.890907 2.293464 3.927670 3.464281 2.516576 14 H 3.904101 3.733818 4.984275 3.892757 3.572582 15 H 3.914115 3.184925 4.907949 4.538065 3.336079 16 H 2.829067 2.393767 3.676916 3.658673 3.042198 6 7 8 9 10 6 H 0.000000 7 C 4.325241 0.000000 8 C 4.075552 1.358643 0.000000 9 H 5.312899 1.103462 2.146424 0.000000 10 H 4.964249 2.223419 1.100218 2.661337 0.000000 11 H 3.893386 2.124597 1.123767 3.047992 1.529516 12 C 3.842345 1.425170 2.449799 2.148045 3.454769 13 C 3.066493 2.510634 3.030784 3.430987 4.045506 14 H 4.702771 2.128995 3.385631 2.351832 4.307567 15 H 3.748286 3.360944 3.919701 4.184790 4.850275 16 H 3.012524 2.808767 2.830279 3.850848 3.685611 11 12 13 14 15 11 H 0.000000 12 C 2.763825 0.000000 13 C 2.879486 1.352503 0.000000 14 H 3.791606 1.108726 2.091772 0.000000 15 H 3.601997 2.127548 1.075790 2.494291 0.000000 16 H 2.260653 2.137842 1.161745 3.047472 1.545038 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 1.199024 -0.968010 -0.166498 2 6 0 1.763568 0.258511 -0.106578 3 1 0 1.784598 -1.880570 0.052334 4 1 0 0.849044 -1.392604 -1.129760 5 1 0 1.891138 0.857029 -1.033607 6 1 0 2.810549 0.468261 0.176881 7 6 0 -1.396177 -0.389423 -0.348040 8 6 0 -0.830306 -1.344982 0.434653 9 1 0 -2.253278 -0.624887 -1.001923 10 1 0 -1.291213 -2.237068 0.884348 11 1 0 -0.530944 -1.049414 1.476705 12 6 0 -0.960716 0.967502 -0.363424 13 6 0 -0.037538 1.580196 0.412213 14 1 0 -1.595760 1.633077 -0.982296 15 1 0 -0.248365 2.499554 0.929570 16 1 0 0.157098 1.103869 1.453790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2764792 3.5915559 2.2709023 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3106693811 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.259958983873 A.U. after 14 cycles Convg = 0.8374D-08 -V/T = 1.0122 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.86D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.25D-02 Max=3.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=1.13D-01 LinEq1: Iter= 3 NonCon= 51 RMS=2.86D-03 Max=3.12D-02 LinEq1: Iter= 4 NonCon= 51 RMS=7.25D-04 Max=4.94D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.06D-04 Max=9.23D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.12D-05 Max=1.58D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.59D-06 Max=1.67D-05 LinEq1: Iter= 8 NonCon= 26 RMS=3.33D-07 Max=2.10D-06 LinEq1: Iter= 9 NonCon= 3 RMS=4.29D-08 Max=1.92D-07 LinEq1: Iter= 10 NonCon= 0 RMS=6.04D-09 Max=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.053480951 -0.005123748 -0.040446941 2 6 -0.004020334 0.000066249 -0.053586110 3 1 0.009959168 -0.020348117 0.033679701 4 1 0.018139395 0.022732708 0.001227721 5 1 0.013219441 0.029449406 0.011609416 6 1 0.007728062 -0.018938535 0.039678574 7 6 0.005762591 0.001114987 -0.012681929 8 6 0.040099769 -0.021354006 0.059547512 9 1 -0.004750785 -0.000869345 -0.006028373 10 1 -0.033064203 0.023098996 -0.023337818 11 1 0.012584782 -0.016906066 -0.025183944 12 6 0.003235116 0.027293967 0.005323628 13 6 -0.026327490 -0.029334618 0.087482414 14 1 -0.003602871 0.001264260 -0.008976090 15 1 0.036646908 0.005341515 -0.042426606 16 1 -0.022128599 0.002512346 -0.025881156 ------------------------------------------------------------------- Cartesian Forces: Max 0.087482414 RMS 0.027618060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023074246 RMS 0.006157981 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.04393 -0.00635 -0.00546 0.00056 0.00134 Eigenvalues --- 0.00210 0.00371 0.00547 0.00856 0.00943 Eigenvalues --- 0.01075 0.01115 0.01234 0.01401 0.01584 Eigenvalues --- 0.01642 0.01777 0.01894 0.02096 0.02560 Eigenvalues --- 0.02788 0.03644 0.04162 0.05105 0.05810 Eigenvalues --- 0.06495 0.08335 0.09137 0.20246 0.21839 Eigenvalues --- 0.24641 0.26856 0.28241 0.33218 0.34870 Eigenvalues --- 0.34994 0.35397 0.37784 0.39465 0.49008 Eigenvalues --- 0.53270 0.54459 Eigenvectors required to have negative eigenvalues: R5 R12 R14 D55 A42 1 0.37193 0.31616 0.30346 -0.18287 -0.17211 D29 A40 R11 R8 D67 1 0.16723 -0.16219 0.16187 0.15235 0.14480 RFO step: Lambda0=2.768956027D-04 Lambda=-5.81538576D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03085262 RMS(Int)= 0.00439753 Iteration 2 RMS(Cart)= 0.00148694 RMS(Int)= 0.00190230 Iteration 3 RMS(Cart)= 0.00003740 RMS(Int)= 0.00190191 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00190191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55404 0.01009 0.00000 0.01406 0.01313 2.56717 R2 2.09030 0.00233 0.00000 -0.00195 -0.00178 2.08852 R3 2.09635 0.00428 0.00000 0.00098 0.00071 2.09706 R4 5.03632 0.00309 0.00000 0.03678 0.03742 5.07374 R5 4.06255 0.00020 0.00000 0.02040 0.02202 4.08457 R6 4.51147 -0.00762 0.00000 -0.04066 -0.04005 4.47143 R7 5.49305 0.00804 0.00000 0.05212 0.05049 5.54354 R8 5.46302 0.00347 0.00000 -0.03681 -0.03785 5.42517 R9 2.09911 0.00379 0.00000 0.00334 0.00255 2.10166 R10 2.08771 0.00340 0.00000 -0.00151 -0.00151 2.08620 R11 5.34173 0.00691 0.00000 -0.00389 -0.00609 5.33564 R12 4.33402 -0.00246 0.00000 -0.05808 -0.05837 4.27565 R13 4.52356 -0.01456 0.00000 -0.07075 -0.06783 4.45574 R14 5.09552 0.00255 0.00000 0.04464 0.04453 5.14005 R15 4.87625 -0.00780 0.00000 -0.02798 -0.02714 4.84911 R16 4.33809 0.00045 0.00000 -0.00189 -0.00112 4.33698 R17 4.75564 -0.00571 0.00000 -0.05688 -0.05653 4.69911 R18 2.56746 0.00803 0.00000 0.00930 0.00848 2.57594 R19 2.08524 0.00013 0.00000 -0.00111 -0.00111 2.08413 R20 2.69318 -0.00512 0.00000 -0.00577 -0.00737 2.68581 R21 2.07911 0.00547 0.00000 0.00104 0.00104 2.08015 R22 2.12361 0.00470 0.00000 -0.00212 -0.00292 2.12069 R23 2.55586 0.01459 0.00000 0.01251 0.01407 2.56994 R24 2.09519 0.00154 0.00000 -0.00480 -0.00480 2.09039 R25 2.03295 0.02307 0.00000 0.01933 0.01933 2.05228 R26 2.19538 -0.01182 0.00000 -0.02367 -0.02286 2.17252 A1 2.11623 -0.00123 0.00000 0.00341 0.00408 2.12031 A2 2.11486 -0.00169 0.00000 -0.01233 -0.01355 2.10131 A3 1.78519 -0.00258 0.00000 -0.02709 -0.02735 1.75784 A4 2.14246 -0.00374 0.00000 -0.03635 -0.03677 2.10569 A5 1.87875 -0.00794 0.00000 -0.03843 -0.03867 1.84009 A6 1.59383 0.01084 0.00000 0.05701 0.05681 1.65064 A7 2.35757 0.00239 0.00000 0.01704 0.01591 2.37348 A8 1.79191 0.00067 0.00000 0.00808 0.00731 1.79922 A9 2.84406 -0.00061 0.00000 0.00331 0.00144 2.84550 A10 2.72391 -0.00724 0.00000 -0.03786 -0.03754 2.68637 A11 1.93477 0.00201 0.00000 -0.00431 -0.00547 1.92930 A12 1.53241 -0.00714 0.00000 -0.03469 -0.03476 1.49765 A13 1.95654 -0.00398 0.00000 -0.02276 -0.02337 1.93317 A14 0.86145 0.00187 0.00000 0.00132 0.00061 0.86206 A15 0.93447 -0.00040 0.00000 -0.01123 -0.01147 0.92300 A16 0.96957 -0.00095 0.00000 -0.01242 -0.01269 0.95688 A17 1.26067 -0.00234 0.00000 -0.02967 -0.03009 1.23057 A18 1.08256 -0.00205 0.00000 -0.01276 -0.01316 1.06940 A19 1.13990 -0.00663 0.00000 -0.04026 -0.04053 1.09937 A20 2.09433 -0.00432 0.00000 -0.01762 -0.01816 2.07617 A21 2.18895 0.00267 0.00000 0.00683 0.00596 2.19490 A22 1.63991 -0.00175 0.00000 -0.03596 -0.03523 1.60468 A23 1.57379 0.00911 0.00000 0.05460 0.05499 1.62878 A24 1.47033 -0.00775 0.00000 -0.04234 -0.04222 1.42812 A25 2.01617 -0.00270 0.00000 0.01425 0.01205 2.02821 A26 2.66605 -0.00344 0.00000 -0.04044 -0.04059 2.62545 A27 2.18559 -0.00558 0.00000 -0.03999 -0.04041 2.14518 A28 1.98417 -0.00415 0.00000 -0.02108 -0.02106 1.96311 A29 0.82830 0.00111 0.00000 -0.00209 -0.00132 0.82697 A30 2.41947 -0.00367 0.00000 -0.02236 -0.02253 2.39694 A31 1.99695 -0.00439 0.00000 -0.02039 -0.02018 1.97677 A32 1.67199 0.00198 0.00000 0.00361 0.00273 1.67472 A33 2.11157 0.00044 0.00000 0.00304 0.00263 2.11420 A34 2.15148 -0.00055 0.00000 -0.00977 -0.00979 2.14169 A35 2.01984 0.00009 0.00000 0.00682 0.00726 2.02710 A36 2.28091 -0.00388 0.00000 -0.03267 -0.03396 2.24695 A37 0.62635 0.00444 0.00000 0.01370 0.01327 0.63962 A38 2.05096 -0.00038 0.00000 0.00252 0.00255 2.05350 A39 1.87880 -0.00409 0.00000 -0.02638 -0.02633 1.85247 A40 1.49611 -0.00420 0.00000 -0.03248 -0.03251 1.46360 A41 2.17509 -0.00652 0.00000 -0.04643 -0.04721 2.12788 A42 2.02918 -0.00337 0.00000 -0.02781 -0.02859 2.00059 A43 2.25397 -0.00128 0.00000 -0.00865 -0.01155 2.24242 A44 2.04897 -0.00301 0.00000 0.00496 0.00450 2.05347 A45 1.51662 0.01759 0.00000 0.08208 0.08256 1.59917 A46 2.61217 -0.00092 0.00000 -0.01459 -0.01642 2.59575 A47 1.62551 -0.00009 0.00000 -0.00318 -0.00254 1.62297 A48 2.42386 0.00022 0.00000 -0.01654 -0.01793 2.40593 A49 2.25710 -0.00654 0.00000 -0.05673 -0.05594 2.20116 A50 1.98513 -0.00057 0.00000 0.01075 0.01043 1.99556 A51 2.02542 0.00681 0.00000 0.04611 0.04601 2.07142 A52 0.80082 0.00145 0.00000 0.00609 0.00574 0.80655 A53 2.77451 0.00652 0.00000 -0.05471 -0.05980 2.71471 A54 1.31440 -0.00579 0.00000 -0.04369 -0.04215 1.27226 A55 2.42671 0.00271 0.00000 -0.08024 -0.08520 2.34151 A56 1.63430 -0.00484 0.00000 -0.02004 -0.02164 1.61266 A57 2.30778 0.00001 0.00000 -0.06550 -0.07157 2.23621 A58 1.84302 -0.00151 0.00000 0.01372 0.01277 1.85579 A59 2.12841 -0.00478 0.00000 0.04901 0.05027 2.17868 A60 2.02949 0.00201 0.00000 -0.01509 -0.01407 2.01542 A61 1.52284 0.01216 0.00000 0.04007 0.04593 1.56876 D1 1.97247 0.01288 0.00000 0.05600 0.05596 2.02843 D2 -0.02600 0.00064 0.00000 -0.01715 -0.01710 -0.04310 D3 -2.17118 0.00632 0.00000 0.03949 0.03850 -2.13268 D4 -0.00832 -0.00057 0.00000 -0.02071 -0.02072 -0.02904 D5 -2.00678 -0.01281 0.00000 -0.09386 -0.09379 -2.10057 D6 2.13121 -0.00713 0.00000 -0.03721 -0.03818 2.09303 D7 -1.37051 0.00739 0.00000 0.03076 0.02999 -1.34052 D8 2.91421 -0.00485 0.00000 -0.04239 -0.04308 2.87114 D9 0.76903 0.00083 0.00000 0.01425 0.01252 0.78155 D10 -1.80041 0.00458 0.00000 0.03153 0.03091 -1.76950 D11 2.48432 -0.00766 0.00000 -0.04163 -0.04216 2.44216 D12 0.33913 -0.00198 0.00000 0.01502 0.01344 0.35257 D13 -2.25943 0.00620 0.00000 0.03653 0.03607 -2.22336 D14 2.02530 -0.00604 0.00000 -0.03662 -0.03700 1.98830 D15 -0.11989 -0.00036 0.00000 0.02003 0.01861 -0.10129 D16 2.20891 0.00337 0.00000 0.01070 0.01091 2.21981 D17 -1.17729 -0.00412 0.00000 -0.02391 -0.02482 -1.20210 D18 -2.27970 -0.00490 0.00000 -0.01742 -0.01723 -2.29693 D19 2.48290 0.00596 0.00000 0.03428 0.03415 2.51705 D20 -2.58062 -0.01025 0.00000 -0.07702 -0.07598 -2.65659 D21 -3.11469 -0.01484 0.00000 -0.07856 -0.07774 3.09075 D22 -2.69938 -0.01010 0.00000 -0.05699 -0.05624 -2.75562 D23 -2.17173 -0.01021 0.00000 -0.10371 -0.10357 -2.27530 D24 -0.64757 0.00362 0.00000 -0.02286 -0.02304 -0.67062 D25 -2.09622 -0.00042 0.00000 -0.03356 -0.03392 -2.13014 D26 -2.65599 -0.00364 0.00000 -0.04250 -0.04254 -2.69853 D27 1.94759 0.00498 0.00000 0.04594 0.04673 1.99432 D28 0.29008 0.00614 0.00000 0.17863 0.17531 0.46538 D29 -0.31949 0.00080 0.00000 -0.03664 -0.03584 -0.35533 D30 -1.41205 0.00229 0.00000 0.01215 0.01303 -1.39902 D31 -3.06956 0.00346 0.00000 0.14485 0.14160 -2.92796 D32 2.60406 -0.00188 0.00000 -0.07042 -0.06955 2.53451 D33 -2.23485 0.00674 0.00000 0.04666 0.04680 -2.18805 D34 2.39082 0.00791 0.00000 0.17935 0.17537 2.56619 D35 1.78126 0.00257 0.00000 -0.03592 -0.03578 1.74548 D36 -2.71097 0.00250 0.00000 0.02924 0.02980 -2.68116 D37 1.91471 0.00366 0.00000 0.16194 0.15838 2.07308 D38 1.30514 -0.00168 0.00000 -0.05334 -0.05277 1.25237 D39 3.06189 0.00053 0.00000 0.02088 0.02153 3.08342 D40 1.40438 0.00169 0.00000 0.15358 0.15011 1.55448 D41 0.79481 -0.00365 0.00000 -0.06169 -0.06104 0.73377 D42 2.17280 -0.00068 0.00000 -0.00902 -0.00948 2.16333 D43 -0.14000 0.00028 0.00000 -0.00564 -0.00522 -0.14522 D44 -2.72991 0.00587 0.00000 0.04776 0.04590 -2.68401 D45 1.24048 0.00682 0.00000 0.05114 0.05015 1.29063 D46 -1.79160 0.00413 0.00000 0.07394 0.07335 -1.71825 D47 2.17878 0.00508 0.00000 0.07732 0.07761 2.25639 D48 0.00091 0.01336 0.00000 0.06121 0.06402 0.06493 D49 -1.06501 0.00666 0.00000 0.02940 0.02892 -1.03609 D50 2.10792 -0.00407 0.00000 -0.02323 -0.02328 2.08463 D51 -0.50727 0.01131 0.00000 0.06425 0.06412 -0.44315 D52 -2.42839 -0.01158 0.00000 -0.06036 -0.06069 -2.48908 D53 -1.06059 -0.00480 0.00000 -0.01899 -0.01804 -1.07864 D54 2.60741 0.01057 0.00000 0.06848 0.06936 2.67677 D55 0.68629 -0.01231 0.00000 -0.05613 -0.05545 0.63084 D56 -0.40231 -0.00242 0.00000 -0.00273 -0.00278 -0.40509 D57 -1.15897 -0.00362 0.00000 -0.01217 -0.01179 -1.17076 D58 2.18116 -0.00265 0.00000 -0.01944 -0.02106 2.16010 D59 0.65874 0.00220 0.00000 0.01237 0.01152 0.67027 D60 -0.09791 0.00100 0.00000 0.00293 0.00251 -0.09540 D61 -3.04097 0.00197 0.00000 -0.00434 -0.00676 -3.04773 D62 -2.50846 0.00150 0.00000 0.01636 0.01647 -2.49199 D63 3.01807 0.00030 0.00000 0.00692 0.00745 3.02552 D64 0.07500 0.00127 0.00000 -0.00035 -0.00181 0.07319 D65 1.47552 0.00564 0.00000 0.04178 0.04044 1.51596 D66 -2.25183 -0.00530 0.00000 -0.03465 -0.04685 -2.29868 D67 -0.43357 0.00952 0.00000 0.04070 0.04067 -0.39290 D68 -1.86840 0.00392 0.00000 0.04554 0.04611 -1.82229 D69 0.68743 -0.00702 0.00000 -0.03089 -0.04118 0.64625 D70 2.50570 0.00780 0.00000 0.04446 0.04634 2.55203 Item Value Threshold Converged? Maximum Force 0.023074 0.000015 NO RMS Force 0.006158 0.000010 NO Maximum Displacement 0.192055 0.000060 NO RMS Displacement 0.030938 0.000040 NO Predicted change in Energy=-2.868244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425237 1.084381 0.874991 2 6 0 -0.284371 0.633267 0.291545 3 1 0 -2.318119 0.440186 0.971118 4 1 0 -1.979938 1.939626 0.436432 5 1 0 0.068161 1.116203 -0.646205 6 1 0 -0.117526 -0.387133 -0.095359 7 6 0 -0.536847 3.338600 2.031709 8 6 0 -1.341045 2.392298 2.593761 9 1 0 -0.814745 4.405764 2.047821 10 1 0 -2.075141 2.511494 3.405295 11 1 0 -0.845896 1.536243 3.124209 12 6 0 0.706707 3.024463 1.419417 13 6 0 1.304359 1.803041 1.399166 14 1 0 1.289080 3.906014 1.091765 15 1 0 2.345218 1.617619 1.647501 16 1 0 0.979348 1.079640 2.231479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358487 0.000000 3 H 1.105200 2.152958 0.000000 4 H 1.109717 2.145347 1.627444 0.000000 5 H 2.131968 1.112152 2.960923 2.458625 0.000000 6 H 2.194775 1.103969 2.581557 3.027406 1.611810 7 C 2.684910 3.226568 3.563508 2.566038 3.532181 8 C 2.161460 3.083983 2.719998 2.295030 3.756549 9 H 3.574888 4.194942 4.375527 3.167978 4.342639 10 H 2.976822 4.053397 3.205398 3.024936 4.791162 11 H 2.366178 3.025667 2.829237 2.944981 3.902301 12 C 2.933514 2.823499 4.003628 3.059607 2.883746 13 C 2.870876 2.262578 3.893963 3.425218 2.486660 14 H 3.921240 3.718464 5.003839 3.870740 3.506312 15 H 3.885543 3.118061 4.857011 4.503038 3.270703 16 H 2.760817 2.357875 3.587576 3.566391 3.018719 6 7 8 9 10 6 H 0.000000 7 C 4.310607 0.000000 8 C 4.056304 1.363131 0.000000 9 H 5.296338 1.102872 2.151531 0.000000 10 H 4.948623 2.221979 1.100768 2.649451 0.000000 11 H 3.820408 2.130155 1.122220 3.064920 1.594104 12 C 3.822681 1.421271 2.443769 2.148884 3.456230 13 C 3.008692 2.479534 2.961832 3.418409 3.993429 14 H 4.671072 2.130601 3.385984 2.364292 4.314521 15 H 3.622389 3.378711 3.883822 4.233128 4.840292 16 H 2.961204 2.727939 2.690454 3.783596 3.571827 11 12 13 14 15 11 H 0.000000 12 C 2.744393 0.000000 13 C 2.769576 1.359951 0.000000 14 H 3.782164 1.106186 2.125376 0.000000 15 H 3.517172 2.171624 1.086020 2.580895 0.000000 16 H 2.082539 2.125115 1.149646 3.063212 1.579890 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 1.223988 -0.959557 -0.178758 2 6 0 1.748455 0.292464 -0.125253 3 1 0 1.831470 -1.850653 0.062864 4 1 0 0.844231 -1.368729 -1.137838 5 1 0 1.816319 0.888286 -1.061882 6 1 0 2.775467 0.548846 0.188216 7 6 0 -1.395716 -0.396625 -0.349042 8 6 0 -0.809620 -1.330169 0.452902 9 1 0 -2.240643 -0.659805 -1.007192 10 1 0 -1.246701 -2.254544 0.860555 11 1 0 -0.471059 -1.003082 1.471611 12 6 0 -0.982990 0.963184 -0.373223 13 6 0 -0.055986 1.534156 0.441714 14 1 0 -1.612401 1.619486 -1.003109 15 1 0 -0.193227 2.468243 0.978450 16 1 0 0.127759 0.991229 1.438285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3437876 3.5786796 2.3016552 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5682398524 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.231372516127 A.U. after 14 cycles Convg = 0.7305D-08 -V/T = 1.0109 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.81D-01 Max=3.55D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.93D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.01D-02 Max=9.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.33D-03 Max=2.65D-02 LinEq1: Iter= 4 NonCon= 51 RMS=6.53D-04 Max=5.41D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.44D-05 Max=7.35D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.82D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.24D-06 Max=1.63D-05 LinEq1: Iter= 8 NonCon= 25 RMS=3.02D-07 Max=2.02D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.87D-08 Max=1.95D-07 LinEq1: Iter= 10 NonCon= 0 RMS=5.60D-09 Max=3.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 64.50 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.045872314 -0.004205252 -0.039750646 2 6 -0.005412634 0.003673468 -0.048647202 3 1 0.010594268 -0.016528532 0.030960418 4 1 0.015399853 0.017543812 0.001719502 5 1 0.010649067 0.023901137 0.011815273 6 1 0.007178337 -0.014587564 0.036625423 7 6 0.001771224 0.000483481 -0.009323671 8 6 0.036898827 -0.018876619 0.052334269 9 1 -0.004712139 -0.001079679 -0.005292088 10 1 -0.026721348 0.018433691 -0.022910669 11 1 0.008111972 -0.011655518 -0.021010221 12 6 0.007165051 0.018208322 0.006334451 13 6 -0.020201027 -0.020828018 0.078120824 14 1 -0.002116705 -0.001059468 -0.009053085 15 1 0.024721654 0.005259505 -0.041890288 16 1 -0.017454085 0.001317234 -0.020032289 ------------------------------------------------------------------- Cartesian Forces: Max 0.078120824 RMS 0.024070265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013910927 RMS 0.004920272 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04576 -0.00594 -0.00528 0.00141 0.00186 Eigenvalues --- 0.00300 0.00471 0.00626 0.00903 0.01021 Eigenvalues --- 0.01120 0.01235 0.01273 0.01471 0.01600 Eigenvalues --- 0.01722 0.01856 0.02078 0.02204 0.02693 Eigenvalues --- 0.02902 0.03720 0.04307 0.05200 0.05935 Eigenvalues --- 0.06759 0.08550 0.09449 0.21115 0.22099 Eigenvalues --- 0.24838 0.26957 0.28265 0.33544 0.35042 Eigenvalues --- 0.35148 0.35435 0.36941 0.38557 0.49144 Eigenvalues --- 0.51260 0.53572 Eigenvectors required to have negative eigenvalues: R5 R12 R14 D55 R11 1 0.36250 0.33876 0.29800 -0.18585 0.17124 A42 D29 R8 D67 A40 1 -0.16696 0.16529 0.16425 0.15938 -0.15577 RFO step: Lambda0=3.554393328D-04 Lambda=-4.82214674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02425505 RMS(Int)= 0.00613662 Iteration 2 RMS(Cart)= 0.00298573 RMS(Int)= 0.00347043 Iteration 3 RMS(Cart)= 0.00005627 RMS(Int)= 0.00346940 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00346940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56717 0.00677 0.00000 0.00973 0.00811 2.57528 R2 2.08852 0.00130 0.00000 -0.00212 0.00034 2.08887 R3 2.09706 0.00258 0.00000 -0.00105 -0.00206 2.09500 R4 5.07374 0.00223 0.00000 -0.00691 -0.00654 5.06721 R5 4.08457 0.00014 0.00000 -0.03433 -0.03325 4.05132 R6 4.47143 -0.00597 0.00000 -0.02543 -0.02355 4.44788 R7 5.54354 0.00693 0.00000 0.04227 0.04414 5.58768 R8 5.42517 0.00265 0.00000 0.02142 0.02056 5.44573 R9 2.10166 0.00253 0.00000 0.00022 -0.00002 2.10164 R10 2.08620 0.00173 0.00000 -0.00309 -0.00309 2.08311 R11 5.33564 0.00342 0.00000 -0.00938 -0.01200 5.32364 R12 4.27565 -0.00200 0.00000 -0.01041 -0.00903 4.26663 R13 4.45574 -0.01145 0.00000 -0.06222 -0.06140 4.39434 R14 5.14005 0.00149 0.00000 -0.09860 -0.10243 5.03762 R15 4.84911 -0.00638 0.00000 0.02324 0.02515 4.87426 R16 4.33698 0.00036 0.00000 0.01278 0.01398 4.35096 R17 4.69911 -0.00546 0.00000 0.00891 0.01242 4.71153 R18 2.57594 0.00529 0.00000 0.00762 0.00715 2.58310 R19 2.08413 0.00007 0.00000 -0.00120 -0.00120 2.08292 R20 2.68581 -0.00197 0.00000 -0.00678 -0.00569 2.68013 R21 2.08015 0.00293 0.00000 -0.00117 -0.00117 2.07898 R22 2.12069 0.00248 0.00000 -0.00293 -0.00407 2.11662 R23 2.56994 0.00789 0.00000 0.01038 0.00215 2.57209 R24 2.09039 0.00072 0.00000 -0.00141 -0.00141 2.08898 R25 2.05228 0.01322 0.00000 0.01313 0.01313 2.06541 R26 2.17252 -0.00800 0.00000 -0.02152 -0.02349 2.14903 A1 2.12031 -0.00054 0.00000 0.01673 0.01363 2.13394 A2 2.10131 -0.00184 0.00000 -0.01033 -0.01099 2.09032 A3 1.75784 -0.00252 0.00000 -0.02333 -0.02489 1.73295 A4 2.10569 -0.00369 0.00000 -0.02630 -0.02745 2.07823 A5 1.84009 -0.00637 0.00000 -0.02744 -0.02757 1.81252 A6 1.65064 0.00883 0.00000 0.06179 0.06711 1.71775 A7 2.37348 0.00161 0.00000 -0.02171 -0.02618 2.34729 A8 1.79922 0.00001 0.00000 -0.06804 -0.07317 1.72605 A9 2.84550 -0.00079 0.00000 -0.06032 -0.07205 2.77345 A10 2.68637 -0.00578 0.00000 -0.09071 -0.09854 2.58783 A11 1.92930 0.00120 0.00000 0.02489 0.02480 1.95410 A12 1.49765 -0.00529 0.00000 0.01642 0.01783 1.51548 A13 1.93317 -0.00352 0.00000 0.01669 0.01687 1.95003 A14 0.86206 0.00127 0.00000 0.00336 0.00279 0.86485 A15 0.92300 -0.00069 0.00000 -0.00566 -0.00724 0.91576 A16 0.95688 -0.00076 0.00000 -0.00924 -0.00976 0.94711 A17 1.23057 -0.00253 0.00000 -0.01716 -0.01904 1.21154 A18 1.06940 -0.00156 0.00000 -0.01394 -0.01483 1.05457 A19 1.09937 -0.00534 0.00000 -0.02646 -0.02787 1.07150 A20 2.07617 -0.00298 0.00000 -0.01125 -0.00976 2.06641 A21 2.19490 0.00139 0.00000 0.01017 0.00556 2.20047 A22 1.60468 -0.00130 0.00000 -0.00102 -0.00132 1.60336 A23 1.62878 0.00799 0.00000 0.04581 0.04838 1.67716 A24 1.42812 -0.00649 0.00000 -0.01128 -0.01055 1.41756 A25 2.02821 -0.00263 0.00000 0.01309 0.01321 2.04142 A26 2.62545 -0.00368 0.00000 -0.05563 -0.05721 2.56824 A27 2.14518 -0.00487 0.00000 -0.06303 -0.06269 2.08249 A28 1.96311 -0.00399 0.00000 -0.06534 -0.06608 1.89703 A29 0.82697 0.00065 0.00000 0.00440 0.00344 0.83041 A30 2.39694 -0.00350 0.00000 -0.02812 -0.02928 2.36766 A31 1.97677 -0.00384 0.00000 -0.02717 -0.02796 1.94881 A32 1.67472 0.00149 0.00000 0.02462 0.02563 1.70034 A33 2.11420 0.00022 0.00000 -0.00038 -0.00189 2.11231 A34 2.14169 -0.00086 0.00000 -0.01200 -0.01233 2.12936 A35 2.02710 0.00063 0.00000 0.01231 0.01413 2.04123 A36 2.24695 -0.00468 0.00000 -0.04925 -0.05129 2.19565 A37 0.63962 0.00336 0.00000 0.03184 0.03353 0.67315 A38 2.05350 -0.00015 0.00000 0.03150 0.03259 2.08610 A39 1.85247 -0.00432 0.00000 -0.05796 -0.05680 1.79567 A40 1.46360 -0.00338 0.00000 -0.02419 -0.02625 1.43735 A41 2.12788 -0.00676 0.00000 -0.07397 -0.07538 2.05250 A42 2.00059 -0.00272 0.00000 0.00324 0.00340 2.00399 A43 2.24242 -0.00157 0.00000 -0.00468 -0.00742 2.23499 A44 2.05347 -0.00151 0.00000 -0.00087 -0.00115 2.05232 A45 1.59917 0.01391 0.00000 0.06183 0.06292 1.66209 A46 2.59575 -0.00088 0.00000 0.00650 0.00588 2.60164 A47 1.62297 -0.00063 0.00000 -0.01616 -0.01720 1.60578 A48 2.40593 -0.00003 0.00000 0.00891 0.00629 2.41222 A49 2.20116 -0.00526 0.00000 -0.01806 -0.01905 2.18211 A50 1.99556 0.00001 0.00000 -0.00116 0.00176 1.99732 A51 2.07142 0.00510 0.00000 0.02005 0.01829 2.08972 A52 0.80655 0.00098 0.00000 -0.00394 -0.00400 0.80256 A53 2.71471 0.00388 0.00000 0.02654 0.02523 2.73995 A54 1.27226 -0.00501 0.00000 -0.03178 -0.03193 1.24033 A55 2.34151 0.00131 0.00000 0.03060 0.02944 2.37094 A56 1.61266 -0.00390 0.00000 -0.02020 -0.02006 1.59260 A57 2.23621 -0.00020 0.00000 0.02744 0.02573 2.26195 A58 1.85579 -0.00168 0.00000 -0.02003 -0.02092 1.83487 A59 2.17868 -0.00376 0.00000 -0.03386 -0.03431 2.14437 A60 2.01542 0.00164 0.00000 0.00733 0.01012 2.02555 A61 1.56876 0.00930 0.00000 0.04438 0.04429 1.61306 D1 2.02843 0.01065 0.00000 0.11139 0.11883 2.14726 D2 -0.04310 -0.00022 0.00000 0.04018 0.04529 0.00219 D3 -2.13268 0.00548 0.00000 0.12219 0.13011 -2.00257 D4 -0.02904 -0.00051 0.00000 0.01049 0.01043 -0.01861 D5 -2.10057 -0.01138 0.00000 -0.06072 -0.06311 -2.16368 D6 2.09303 -0.00567 0.00000 0.02129 0.02171 2.11474 D7 -1.34052 0.00580 0.00000 0.00739 0.00711 -1.33341 D8 2.87114 -0.00507 0.00000 -0.06382 -0.06643 2.80470 D9 0.78155 0.00063 0.00000 0.01819 0.01839 0.79994 D10 -1.76950 0.00384 0.00000 0.00610 0.00654 -1.76296 D11 2.44216 -0.00703 0.00000 -0.06511 -0.06700 2.37516 D12 0.35257 -0.00133 0.00000 0.01690 0.01782 0.37039 D13 -2.22336 0.00510 0.00000 0.00911 0.00939 -2.21397 D14 1.98830 -0.00577 0.00000 -0.06210 -0.06415 1.92415 D15 -0.10129 -0.00006 0.00000 0.01991 0.02067 -0.08061 D16 2.21981 0.00282 0.00000 0.00943 0.00922 2.22903 D17 -1.20210 -0.00380 0.00000 -0.11056 -0.11573 -1.31783 D18 -2.29693 -0.00344 0.00000 -0.00713 -0.00619 -2.30312 D19 2.51705 0.00478 0.00000 0.02984 0.03118 2.54823 D20 -2.65659 -0.00916 0.00000 -0.07987 -0.08007 -2.73667 D21 3.09075 -0.01220 0.00000 -0.07007 -0.06798 3.02278 D22 -2.75562 -0.00898 0.00000 -0.06214 -0.06098 -2.81660 D23 -2.27530 -0.01056 0.00000 -0.23954 -0.21521 -2.49052 D24 -0.67062 0.00235 0.00000 0.02378 0.01800 -0.65261 D25 -2.13014 -0.00092 0.00000 0.00829 0.00306 -2.12708 D26 -2.69853 -0.00304 0.00000 -0.00018 -0.00526 -2.70378 D27 1.99432 0.00479 0.00000 0.12650 0.11459 2.10891 D28 0.46538 0.00719 0.00000 0.09095 0.08037 0.54576 D29 -0.35533 0.00115 0.00000 0.10777 0.09653 -0.25880 D30 -1.39902 0.00203 0.00000 0.03091 0.03099 -1.36803 D31 -2.92796 0.00444 0.00000 -0.00464 -0.00323 -2.93118 D32 2.53451 -0.00161 0.00000 0.01218 0.01293 2.54745 D33 -2.18805 0.00532 0.00000 0.03672 0.03787 -2.15018 D34 2.56619 0.00772 0.00000 0.00117 0.00365 2.56985 D35 1.74548 0.00168 0.00000 0.01799 0.01981 1.76529 D36 -2.68116 0.00201 0.00000 0.02160 0.02242 -2.65874 D37 2.07308 0.00442 0.00000 -0.01395 -0.01179 2.06129 D38 1.25237 -0.00163 0.00000 0.00287 0.00437 1.25674 D39 3.08342 0.00056 0.00000 0.01658 0.01731 3.10073 D40 1.55448 0.00297 0.00000 -0.01897 -0.01691 1.53758 D41 0.73377 -0.00308 0.00000 -0.00215 -0.00075 0.73302 D42 2.16333 -0.00050 0.00000 -0.03128 -0.03249 2.13083 D43 -0.14522 0.00047 0.00000 -0.01384 -0.01601 -0.16123 D44 -2.68401 0.00571 0.00000 0.06429 0.06129 -2.62272 D45 1.29063 0.00668 0.00000 0.08173 0.07777 1.36840 D46 -1.71825 0.00378 0.00000 0.00443 0.00410 -1.71415 D47 2.25639 0.00476 0.00000 0.02187 0.02058 2.27697 D48 0.06493 0.00993 0.00000 0.05617 0.05912 0.12406 D49 -1.03609 0.00550 0.00000 0.02073 0.01997 -1.01612 D50 2.08463 -0.00389 0.00000 -0.01667 -0.01436 2.07027 D51 -0.44315 0.01000 0.00000 0.06537 0.06564 -0.37750 D52 -2.48908 -0.00922 0.00000 -0.02917 -0.02932 -2.51839 D53 -1.07864 -0.00426 0.00000 -0.02059 -0.01881 -1.09745 D54 2.67677 0.00964 0.00000 0.06145 0.06120 2.73797 D55 0.63084 -0.00959 0.00000 -0.03309 -0.03376 0.59707 D56 -0.40509 -0.00159 0.00000 0.01061 0.01218 -0.39291 D57 -1.17076 -0.00248 0.00000 0.01466 0.01512 -1.15564 D58 2.16010 -0.00219 0.00000 0.00704 0.00659 2.16669 D59 0.67027 0.00212 0.00000 0.02636 0.02774 0.69801 D60 -0.09540 0.00123 0.00000 0.03041 0.03068 -0.06472 D61 -3.04773 0.00152 0.00000 0.02279 0.02216 -3.02558 D62 -2.49199 0.00177 0.00000 0.02249 0.02330 -2.46869 D63 3.02552 0.00087 0.00000 0.02654 0.02624 3.05176 D64 0.07319 0.00117 0.00000 0.01892 0.01771 0.09090 D65 1.51596 0.00381 0.00000 -0.01174 -0.01199 1.50397 D66 -2.29868 -0.00458 0.00000 -0.02495 -0.02597 -2.32465 D67 -0.39290 0.00738 0.00000 0.01980 0.02004 -0.37286 D68 -1.82229 0.00294 0.00000 -0.00610 -0.00492 -1.82721 D69 0.64625 -0.00545 0.00000 -0.01932 -0.01890 0.62735 D70 2.55203 0.00652 0.00000 0.02544 0.02711 2.57914 Item Value Threshold Converged? Maximum Force 0.013911 0.000015 NO RMS Force 0.004920 0.000010 NO Maximum Displacement 0.173183 0.000060 NO RMS Displacement 0.025739 0.000040 NO Predicted change in Energy=-2.173244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445722 1.093026 0.870291 2 6 0 -0.296306 0.659857 0.280057 3 1 0 -2.300507 0.419108 1.062762 4 1 0 -2.004882 1.942430 0.428813 5 1 0 0.043677 1.165649 -0.650233 6 1 0 -0.089886 -0.367197 -0.063000 7 6 0 -0.525005 3.335021 2.017426 8 6 0 -1.317839 2.375949 2.583157 9 1 0 -0.823240 4.396111 2.025599 10 1 0 -2.095989 2.505050 3.350061 11 1 0 -0.810072 1.519423 3.096074 12 6 0 0.724829 3.023086 1.424066 13 6 0 1.297752 1.788503 1.412667 14 1 0 1.313859 3.903755 1.108694 15 1 0 2.346892 1.619158 1.668022 16 1 0 0.936446 1.062776 2.210186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362780 0.000000 3 H 1.105382 2.165042 0.000000 4 H 1.108625 2.141577 1.676245 0.000000 5 H 2.129689 1.112139 2.997812 2.442196 0.000000 6 H 2.200358 1.102333 2.602396 3.040307 1.646905 7 C 2.681451 3.198008 3.544903 2.579348 3.485108 8 C 2.143864 3.048404 2.665795 2.302426 3.711248 9 H 3.554235 4.157423 4.350394 3.156985 4.283399 10 H 2.926758 4.008555 3.102373 2.976329 4.730170 11 H 2.353715 2.988772 2.750717 2.953098 3.858608 12 C 2.956871 2.817148 4.007980 3.099946 2.866488 13 C 2.881754 2.257801 3.865895 3.449500 2.493232 14 H 3.946177 3.715124 5.020808 3.914469 3.493481 15 H 3.911152 3.135794 4.837849 4.536307 3.299208 16 H 2.733305 2.325386 3.494103 3.549435 2.998269 6 7 8 9 10 6 H 0.000000 7 C 4.268948 0.000000 8 C 4.004356 1.366915 0.000000 9 H 5.252538 1.102235 2.153267 0.000000 10 H 4.891138 2.220981 1.100148 2.636323 0.000000 11 H 3.749367 2.130996 1.120066 3.069434 1.639985 12 C 3.790665 1.418262 2.436139 2.154892 3.454682 13 C 2.958069 2.465744 2.925142 3.416710 3.972960 14 H 4.645901 2.128538 3.381430 2.377040 4.313602 15 H 3.588862 3.363639 3.852331 4.229547 4.832520 16 H 2.874988 2.708522 2.635399 3.773816 3.546142 11 12 13 14 15 11 H 0.000000 12 C 2.722597 0.000000 13 C 2.710938 1.361089 0.000000 14 H 3.761090 1.105438 2.137042 0.000000 15 H 3.466367 2.159078 1.092968 2.568928 0.000000 16 H 2.010882 2.122635 1.137216 3.070323 1.610237 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 1.288403 -0.891361 -0.184062 2 6 0 1.709074 0.404439 -0.150802 3 1 0 1.922700 -1.726837 0.164531 4 1 0 0.947272 -1.334895 -1.141118 5 1 0 1.715306 0.983035 -1.100560 6 1 0 2.688416 0.759957 0.209245 7 6 0 -1.356484 -0.483667 -0.352984 8 6 0 -0.700066 -1.358173 0.467267 9 1 0 -2.166100 -0.826747 -1.017620 10 1 0 -1.045389 -2.338076 0.829024 11 1 0 -0.379957 -0.984826 1.473591 12 6 0 -1.055147 0.902117 -0.369260 13 6 0 -0.160845 1.516800 0.452295 14 1 0 -1.736333 1.510974 -0.991572 15 1 0 -0.383787 2.446498 0.981954 16 1 0 0.088258 0.969991 1.417804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3560836 3.6093703 2.3263062 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8046877837 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.209761899635 A.U. after 14 cycles Convg = 0.3503D-08 -V/T = 1.0098 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.81D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.81D-02 Max=3.51D-01 LinEq1: Iter= 2 NonCon= 51 RMS=9.68D-03 Max=8.82D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.38D-03 Max=2.70D-02 LinEq1: Iter= 4 NonCon= 51 RMS=6.49D-04 Max=4.93D-03 LinEq1: Iter= 5 NonCon= 51 RMS=9.72D-05 Max=8.45D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.97D-05 Max=1.52D-04 LinEq1: Iter= 7 NonCon= 51 RMS=2.15D-06 Max=1.52D-05 LinEq1: Iter= 8 NonCon= 25 RMS=2.75D-07 Max=1.10D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.46D-08 Max=1.45D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.15D-09 Max=2.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 63.91 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.040607447 -0.006165015 -0.032833310 2 6 -0.006228157 0.004304106 -0.045143535 3 1 0.012519084 -0.010840644 0.025414044 4 1 0.012020051 0.013576278 0.001025066 5 1 0.008622496 0.019799849 0.011091196 6 1 0.006952900 -0.011016550 0.033712271 7 6 -0.000339273 -0.000173076 -0.006751208 8 6 0.032481380 -0.016446111 0.045412221 9 1 -0.004040564 -0.001126668 -0.005274561 10 1 -0.021835616 0.015003257 -0.022104378 11 1 0.005555106 -0.008934216 -0.016932423 12 6 0.004993655 0.018487827 0.007125869 13 6 -0.013884794 -0.016982900 0.070827553 14 1 -0.001119946 -0.001850976 -0.008953447 15 1 0.019519471 0.003368656 -0.040572904 16 1 -0.014608348 -0.001003817 -0.016042454 ------------------------------------------------------------------- Cartesian Forces: Max 0.070827553 RMS 0.021204876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011486404 RMS 0.004219878 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04687 -0.00529 -0.00213 0.00170 0.00232 Eigenvalues --- 0.00410 0.00569 0.00677 0.00939 0.01062 Eigenvalues --- 0.01105 0.01265 0.01300 0.01513 0.01605 Eigenvalues --- 0.01663 0.01868 0.02105 0.02318 0.02829 Eigenvalues --- 0.03009 0.03799 0.04289 0.05291 0.06045 Eigenvalues --- 0.06922 0.08613 0.09611 0.22147 0.22239 Eigenvalues --- 0.25280 0.27293 0.28318 0.33654 0.35200 Eigenvalues --- 0.35327 0.35476 0.36416 0.38162 0.49013 Eigenvalues --- 0.50965 0.52790 Eigenvectors required to have negative eigenvalues: R5 R12 R14 D55 D29 1 -0.37157 -0.33877 -0.28650 0.19419 -0.17352 R11 A42 R8 D67 A40 1 -0.16839 0.16654 -0.16502 -0.16370 0.15073 RFO step: Lambda0=3.716632400D-04 Lambda=-4.15190003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.02987135 RMS(Int)= 0.00544531 Iteration 2 RMS(Cart)= 0.00202677 RMS(Int)= 0.00258900 Iteration 3 RMS(Cart)= 0.00006324 RMS(Int)= 0.00258820 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00258820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57528 0.00496 0.00000 0.00917 0.00731 2.58259 R2 2.08887 0.00025 0.00000 -0.00389 -0.00341 2.08546 R3 2.09500 0.00162 0.00000 -0.00198 -0.00301 2.09199 R4 5.06721 0.00170 0.00000 0.03416 0.03504 5.10225 R5 4.05132 0.00022 0.00000 0.01864 0.02017 4.07148 R6 4.44788 -0.00435 0.00000 -0.02011 -0.01946 4.42842 R7 5.58768 0.00625 0.00000 0.05073 0.04913 5.63681 R8 5.44573 0.00303 0.00000 -0.02805 -0.02889 5.41684 R9 2.10164 0.00149 0.00000 -0.00084 -0.00188 2.09976 R10 2.08311 0.00107 0.00000 -0.00241 -0.00241 2.08070 R11 5.32364 0.00254 0.00000 -0.02618 -0.02833 5.29531 R12 4.26663 -0.00161 0.00000 -0.06669 -0.06647 4.20015 R13 4.39434 -0.00920 0.00000 -0.04187 -0.03881 4.35553 R14 5.03762 -0.00048 0.00000 -0.00295 -0.00325 5.03438 R15 4.87426 -0.00493 0.00000 0.01774 0.01921 4.89347 R16 4.35096 0.00042 0.00000 0.00226 0.00357 4.35452 R17 4.71153 -0.00456 0.00000 -0.03901 -0.03831 4.67321 R18 2.58310 0.00339 0.00000 0.00575 0.00447 2.58756 R19 2.08292 -0.00003 0.00000 -0.00086 -0.00086 2.08206 R20 2.68013 -0.00102 0.00000 -0.00262 -0.00409 2.67603 R21 2.07898 0.00180 0.00000 -0.00116 -0.00116 2.07782 R22 2.11662 0.00159 0.00000 -0.00556 -0.00661 2.11001 R23 2.57209 0.00805 0.00000 0.00731 0.00711 2.57919 R24 2.08898 0.00048 0.00000 -0.00399 -0.00399 2.08499 R25 2.06541 0.00874 0.00000 0.00351 0.00351 2.06892 R26 2.14903 -0.00531 0.00000 -0.00887 -0.00857 2.14046 A1 2.13394 -0.00061 0.00000 0.00922 0.00780 2.14174 A2 2.09032 -0.00141 0.00000 -0.00632 -0.00723 2.08309 A3 1.73295 -0.00220 0.00000 -0.03345 -0.03368 1.69927 A4 2.07823 -0.00337 0.00000 -0.03307 -0.03349 2.04475 A5 1.81252 -0.00510 0.00000 -0.01953 -0.01958 1.79294 A6 1.71775 0.00777 0.00000 0.05455 0.05572 1.77347 A7 2.34729 0.00047 0.00000 -0.00314 -0.00551 2.34179 A8 1.72605 -0.00140 0.00000 -0.03940 -0.04057 1.68548 A9 2.77345 -0.00228 0.00000 -0.03716 -0.04125 2.73220 A10 2.58783 -0.00609 0.00000 -0.06833 -0.06964 2.51820 A11 1.95410 0.00085 0.00000 -0.00680 -0.00706 1.94704 A12 1.51548 -0.00396 0.00000 -0.00258 -0.00265 1.51283 A13 1.95003 -0.00232 0.00000 0.00360 0.00293 1.95296 A14 0.86485 0.00100 0.00000 0.00109 0.00027 0.86512 A15 0.91576 -0.00025 0.00000 -0.00867 -0.00887 0.90688 A16 0.94711 -0.00086 0.00000 -0.01050 -0.01086 0.93625 A17 1.21154 -0.00214 0.00000 -0.01983 -0.01998 1.19155 A18 1.05457 -0.00125 0.00000 -0.00578 -0.00632 1.04825 A19 1.07150 -0.00420 0.00000 -0.01903 -0.01901 1.05250 A20 2.06641 -0.00202 0.00000 -0.00839 -0.00898 2.05743 A21 2.20047 0.00059 0.00000 -0.00263 -0.00424 2.19623 A22 1.60336 -0.00071 0.00000 -0.02198 -0.02073 1.58263 A23 1.67716 0.00702 0.00000 0.04975 0.05072 1.72788 A24 1.41756 -0.00525 0.00000 -0.02010 -0.01971 1.39786 A25 2.04142 -0.00200 0.00000 0.02132 0.02011 2.06153 A26 2.56824 -0.00362 0.00000 -0.05438 -0.05519 2.51305 A27 2.08249 -0.00509 0.00000 -0.05767 -0.05856 2.02394 A28 1.89703 -0.00457 0.00000 -0.04537 -0.04621 1.85082 A29 0.83041 0.00103 0.00000 0.00170 0.00222 0.83263 A30 2.36766 -0.00338 0.00000 -0.02271 -0.02321 2.34445 A31 1.94881 -0.00356 0.00000 -0.01999 -0.02016 1.92864 A32 1.70034 0.00154 0.00000 0.01235 0.01129 1.71164 A33 2.11231 0.00002 0.00000 -0.00346 -0.00423 2.10809 A34 2.12936 -0.00084 0.00000 -0.00464 -0.00475 2.12462 A35 2.04123 0.00081 0.00000 0.00832 0.00916 2.05039 A36 2.19565 -0.00513 0.00000 -0.04250 -0.04413 2.15152 A37 0.67315 0.00284 0.00000 0.01653 0.01650 0.68965 A38 2.08610 0.00016 0.00000 0.01474 0.01472 2.10081 A39 1.79567 -0.00410 0.00000 -0.03225 -0.03105 1.76462 A40 1.43735 -0.00311 0.00000 -0.04224 -0.04272 1.39462 A41 2.05250 -0.00698 0.00000 -0.06770 -0.06851 1.98399 A42 2.00399 -0.00213 0.00000 -0.01930 -0.01985 1.98414 A43 2.23499 -0.00206 0.00000 -0.01452 -0.01691 2.21808 A44 2.05232 -0.00033 0.00000 0.01400 0.01361 2.06593 A45 1.66209 0.01149 0.00000 0.06240 0.06268 1.72477 A46 2.60164 -0.00082 0.00000 -0.01617 -0.01874 2.58290 A47 1.60578 -0.00092 0.00000 -0.00442 -0.00400 1.60178 A48 2.41222 -0.00021 0.00000 -0.02243 -0.02501 2.38721 A49 2.18211 -0.00430 0.00000 -0.03812 -0.03690 2.14521 A50 1.99732 0.00040 0.00000 0.01061 0.01092 2.00823 A51 2.08972 0.00386 0.00000 0.03123 0.02987 2.11959 A52 0.80256 0.00058 0.00000 0.00472 0.00410 0.80666 A53 2.73995 0.00258 0.00000 -0.07496 -0.07908 2.66087 A54 1.24033 -0.00434 0.00000 -0.02480 -0.02254 1.21778 A55 2.37094 0.00070 0.00000 -0.09591 -0.10003 2.27092 A56 1.59260 -0.00356 0.00000 -0.01551 -0.01635 1.57625 A57 2.26195 -0.00049 0.00000 -0.08148 -0.08864 2.17331 A58 1.83487 -0.00180 0.00000 0.01881 0.01856 1.85343 A59 2.14437 -0.00224 0.00000 0.06086 0.05873 2.20310 A60 2.02555 0.00110 0.00000 -0.01263 -0.01141 2.01414 A61 1.61306 0.00753 0.00000 0.02567 0.03405 1.64711 D1 2.14726 0.01008 0.00000 0.07603 0.07778 2.22505 D2 0.00219 0.00018 0.00000 0.00630 0.00808 0.01027 D3 -2.00257 0.00645 0.00000 0.08390 0.08504 -1.91754 D4 -0.01861 -0.00026 0.00000 -0.01579 -0.01604 -0.03465 D5 -2.16368 -0.01016 0.00000 -0.08551 -0.08574 -2.24942 D6 2.11474 -0.00389 0.00000 -0.00792 -0.00879 2.10595 D7 -1.33341 0.00467 0.00000 0.00998 0.00925 -1.32416 D8 2.80470 -0.00523 0.00000 -0.05975 -0.06045 2.74425 D9 0.79994 0.00104 0.00000 0.01785 0.01650 0.81644 D10 -1.76296 0.00322 0.00000 0.02001 0.01935 -1.74361 D11 2.37516 -0.00667 0.00000 -0.04972 -0.05035 2.32480 D12 0.37039 -0.00040 0.00000 0.02787 0.02660 0.39699 D13 -2.21397 0.00409 0.00000 0.01520 0.01511 -2.19886 D14 1.92415 -0.00580 0.00000 -0.05453 -0.05459 1.86956 D15 -0.08061 0.00047 0.00000 0.02307 0.02236 -0.05826 D16 2.22903 0.00232 0.00000 -0.00321 -0.00304 2.22599 D17 -1.31783 -0.00462 0.00000 -0.07973 -0.08147 -1.39930 D18 -2.30312 -0.00253 0.00000 -0.00087 -0.00049 -2.30361 D19 2.54823 0.00410 0.00000 0.02128 0.02098 2.56921 D20 -2.73667 -0.00820 0.00000 -0.09241 -0.09138 -2.82804 D21 3.02278 -0.01042 0.00000 -0.07141 -0.07048 2.95230 D22 -2.81660 -0.00759 0.00000 -0.06108 -0.06046 -2.87706 D23 -2.49052 -0.00881 0.00000 -0.15880 -0.15078 -2.64129 D24 -0.65261 0.00131 0.00000 -0.03423 -0.03586 -0.68847 D25 -2.12708 -0.00127 0.00000 -0.02745 -0.02932 -2.15640 D26 -2.70378 -0.00281 0.00000 -0.02984 -0.03140 -2.73518 D27 2.10891 0.00368 0.00000 0.05894 0.05689 2.16580 D28 0.54576 0.00619 0.00000 0.19733 0.18983 0.73558 D29 -0.25880 0.00066 0.00000 -0.01525 -0.01689 -0.27569 D30 -1.36803 0.00182 0.00000 0.01655 0.01741 -1.35062 D31 -2.93118 0.00433 0.00000 0.15494 0.15035 -2.78083 D32 2.54745 -0.00120 0.00000 -0.05764 -0.05637 2.49108 D33 -2.15018 0.00461 0.00000 0.04517 0.04530 -2.10489 D34 2.56985 0.00712 0.00000 0.18356 0.17823 2.74808 D35 1.76529 0.00159 0.00000 -0.02902 -0.02848 1.73681 D36 -2.65874 0.00200 0.00000 0.03694 0.03764 -2.62110 D37 2.06129 0.00451 0.00000 0.17532 0.17058 2.23187 D38 1.25674 -0.00102 0.00000 -0.03726 -0.03614 1.22059 D39 3.10073 0.00091 0.00000 0.03142 0.03240 3.13313 D40 1.53758 0.00341 0.00000 0.16981 0.16534 1.70292 D41 0.73302 -0.00211 0.00000 -0.04277 -0.04137 0.69165 D42 2.13083 -0.00039 0.00000 -0.02243 -0.02344 2.10739 D43 -0.16123 0.00050 0.00000 -0.01190 -0.01217 -0.17341 D44 -2.62272 0.00527 0.00000 0.05052 0.04751 -2.57521 D45 1.36840 0.00616 0.00000 0.06106 0.05877 1.42717 D46 -1.71415 0.00285 0.00000 0.04765 0.04597 -1.66818 D47 2.27697 0.00374 0.00000 0.05819 0.05723 2.33420 D48 0.12406 0.00853 0.00000 0.06492 0.07084 0.19490 D49 -1.01612 0.00441 0.00000 0.00053 0.00032 -1.01580 D50 2.07027 -0.00348 0.00000 -0.00567 -0.00493 2.06534 D51 -0.37750 0.00911 0.00000 0.06452 0.06422 -0.31328 D52 -2.51839 -0.00762 0.00000 -0.04266 -0.04300 -2.56139 D53 -1.09745 -0.00369 0.00000 0.00473 0.00663 -1.09082 D54 2.73797 0.00890 0.00000 0.07492 0.07578 2.81375 D55 0.59707 -0.00783 0.00000 -0.03226 -0.03144 0.56564 D56 -0.39291 -0.00107 0.00000 0.01043 0.01059 -0.38232 D57 -1.15564 -0.00170 0.00000 0.01216 0.01193 -1.14371 D58 2.16669 -0.00186 0.00000 -0.01535 -0.01799 2.14870 D59 0.69801 0.00206 0.00000 0.01297 0.01246 0.71047 D60 -0.06472 0.00143 0.00000 0.01469 0.01380 -0.05092 D61 -3.02558 0.00127 0.00000 -0.01281 -0.01612 -3.04170 D62 -2.46869 0.00185 0.00000 0.02281 0.02347 -2.44523 D63 3.05176 0.00122 0.00000 0.02453 0.02481 3.07657 D64 0.09090 0.00106 0.00000 -0.00297 -0.00511 0.08579 D65 1.50397 0.00244 0.00000 0.01531 0.01441 1.51839 D66 -2.32465 -0.00383 0.00000 -0.06875 -0.08476 -2.40940 D67 -0.37286 0.00612 0.00000 0.00441 0.00385 -0.36900 D68 -1.82721 0.00222 0.00000 0.04170 0.04380 -1.78341 D69 0.62735 -0.00405 0.00000 -0.04236 -0.05537 0.57198 D70 2.57914 0.00590 0.00000 0.03080 0.03324 2.61238 Item Value Threshold Converged? Maximum Force 0.011486 0.000015 NO RMS Force 0.004220 0.000010 NO Maximum Displacement 0.181681 0.000060 NO RMS Displacement 0.030225 0.000040 NO Predicted change in Energy=-2.200264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452341 1.085099 0.867241 2 6 0 -0.285247 0.692192 0.274588 3 1 0 -2.265665 0.379366 1.108758 4 1 0 -2.016133 1.938057 0.442832 5 1 0 0.039053 1.230370 -0.641839 6 1 0 -0.030702 -0.334923 -0.029667 7 6 0 -0.513645 3.339547 2.018886 8 6 0 -1.296644 2.371432 2.588615 9 1 0 -0.831982 4.394337 2.018465 10 1 0 -2.115446 2.518928 3.307492 11 1 0 -0.794193 1.502269 3.077315 12 6 0 0.735665 3.033825 1.426360 13 6 0 1.271265 1.778465 1.431025 14 1 0 1.319290 3.907335 1.089173 15 1 0 2.319769 1.523017 1.615497 16 1 0 0.870963 1.082391 2.229901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366646 0.000000 3 H 1.103579 2.171579 0.000000 4 H 1.107033 2.139265 1.713255 0.000000 5 H 2.126660 1.111146 3.016707 2.429223 0.000000 6 H 2.200446 1.101058 2.607926 3.054772 1.682190 7 C 2.699995 3.178558 3.558171 2.589515 3.439995 8 C 2.154535 3.032737 2.664077 2.304314 3.677220 9 H 3.558261 4.128669 4.359244 3.149309 4.224525 10 H 2.906957 3.985612 3.071599 2.924646 4.679686 11 H 2.343420 2.961508 2.702102 2.936588 3.821039 12 C 2.982870 2.802157 4.019328 3.120965 2.831107 13 C 2.866468 2.222626 3.817225 3.436420 2.472958 14 H 3.961844 3.684459 5.029796 3.926940 3.435339 15 H 3.870462 3.045393 4.752991 4.510815 3.222247 16 H 2.693434 2.304848 3.404355 3.501586 2.993470 6 7 8 9 10 6 H 0.000000 7 C 4.234564 0.000000 8 C 3.972703 1.369279 0.000000 9 H 5.215630 1.101781 2.152470 0.000000 10 H 4.860787 2.213524 1.099534 2.612668 0.000000 11 H 3.689381 2.138824 1.116570 3.080041 1.682939 12 C 3.749106 1.416096 2.433080 2.158495 3.454361 13 C 2.880130 2.443044 2.878504 3.407569 3.941982 14 H 4.590320 2.132229 3.383849 2.393475 4.318104 15 H 3.418073 3.389800 3.839950 4.282569 4.850342 16 H 2.815568 2.656392 2.547317 3.730109 3.484749 11 12 13 14 15 11 H 0.000000 12 C 2.722459 0.000000 13 C 2.655687 1.364851 0.000000 14 H 3.768801 1.103329 2.156678 0.000000 15 H 3.440074 2.197203 1.094826 2.638740 0.000000 16 H 1.914981 2.114729 1.132680 3.079378 1.634223 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 1.300315 -0.898071 -0.192564 2 6 0 1.686680 0.412718 -0.175947 3 1 0 1.926454 -1.709632 0.216343 4 1 0 0.944428 -1.346931 -1.139871 5 1 0 1.659465 0.974666 -1.134132 6 1 0 2.636868 0.799657 0.223740 7 6 0 -1.361252 -0.472238 -0.349718 8 6 0 -0.699484 -1.342318 0.474872 9 1 0 -2.159522 -0.827857 -1.020703 10 1 0 -1.025428 -2.348341 0.775957 11 1 0 -0.351138 -0.970649 1.468475 12 6 0 -1.064169 0.912271 -0.364004 13 6 0 -0.149830 1.483220 0.473147 14 1 0 -1.728459 1.526348 -0.995638 15 1 0 -0.261716 2.436242 1.000285 16 1 0 0.085486 0.893000 1.410821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982923 3.6210353 2.3520740 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0677160007 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.187872920418 A.U. after 14 cycles Convg = 0.4740D-08 -V/T = 1.0088 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.75D-01 Max=3.52D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.54D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=8.32D-03 Max=6.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.83D-03 Max=2.11D-02 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-04 Max=5.06D-03 LinEq1: Iter= 5 NonCon= 51 RMS=8.40D-05 Max=5.96D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.44D-05 Max=1.19D-04 LinEq1: Iter= 7 NonCon= 51 RMS=1.91D-06 Max=1.22D-05 LinEq1: Iter= 8 NonCon= 22 RMS=2.41D-07 Max=1.45D-06 LinEq1: Iter= 9 NonCon= 3 RMS=3.08D-08 Max=2.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.77D-09 Max=2.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.034421453 -0.004855930 -0.028221902 2 6 -0.005568371 0.004825527 -0.039639606 3 1 0.012278515 -0.007582599 0.021732173 4 1 0.008801673 0.010419984 0.000651271 5 1 0.006914502 0.015883452 0.009652123 6 1 0.006435927 -0.007943811 0.029973766 7 6 -0.001077250 -0.000132914 -0.004675495 8 6 0.026366529 -0.013883497 0.038353084 9 1 -0.003363161 -0.001008031 -0.004895295 10 1 -0.017157582 0.011761112 -0.020338539 11 1 0.003302917 -0.006346234 -0.012778217 12 6 0.005602770 0.014006518 0.007249339 13 6 -0.010610373 -0.016709831 0.061695831 14 1 -0.000208366 -0.002808667 -0.008531035 15 1 0.013279231 0.005452865 -0.038116689 16 1 -0.010575509 -0.001077944 -0.012110808 ------------------------------------------------------------------- Cartesian Forces: Max 0.061695831 RMS 0.018171871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008969210 RMS 0.003534453 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04832 -0.00350 -0.00066 0.00217 0.00312 Eigenvalues --- 0.00506 0.00619 0.00752 0.00975 0.01105 Eigenvalues --- 0.01168 0.01295 0.01371 0.01553 0.01614 Eigenvalues --- 0.01672 0.01913 0.02135 0.02582 0.02957 Eigenvalues --- 0.03176 0.03875 0.04382 0.05234 0.06233 Eigenvalues --- 0.07268 0.08672 0.09830 0.22469 0.22566 Eigenvalues --- 0.25729 0.27572 0.28540 0.33758 0.35300 Eigenvalues --- 0.35464 0.35666 0.36403 0.37935 0.48799 Eigenvalues --- 0.50496 0.52820 Eigenvectors required to have negative eigenvalues: R5 R12 R14 D55 D67 1 0.36185 0.35795 0.27317 -0.19521 0.17541 R8 R11 D29 A42 A40 1 0.17525 0.17515 0.16758 -0.16182 -0.14230 RFO step: Lambda0=2.826133495D-04 Lambda=-3.53391868D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02964929 RMS(Int)= 0.00443679 Iteration 2 RMS(Cart)= 0.00191961 RMS(Int)= 0.00233687 Iteration 3 RMS(Cart)= 0.00004056 RMS(Int)= 0.00233650 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00233650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58259 0.00402 0.00000 0.00736 0.00626 2.58885 R2 2.08546 0.00013 0.00000 -0.00346 -0.00306 2.08240 R3 2.09199 0.00116 0.00000 -0.00257 -0.00341 2.08858 R4 5.10225 0.00127 0.00000 0.03553 0.03615 5.13840 R5 4.07148 0.00024 0.00000 0.02806 0.02898 4.10046 R6 4.42842 -0.00295 0.00000 -0.01224 -0.01183 4.41659 R7 5.63681 0.00536 0.00000 0.03907 0.03740 5.67421 R8 5.41684 0.00281 0.00000 -0.02870 -0.02927 5.38757 R9 2.09976 0.00108 0.00000 -0.00105 -0.00183 2.09793 R10 2.08070 0.00062 0.00000 -0.00192 -0.00192 2.07877 R11 5.29531 0.00077 0.00000 -0.04213 -0.04390 5.25141 R12 4.20015 -0.00159 0.00000 -0.07346 -0.07319 4.12696 R13 4.35553 -0.00694 0.00000 -0.01364 -0.01117 4.34436 R14 5.03438 -0.00118 0.00000 -0.00302 -0.00301 5.03137 R15 4.89347 -0.00346 0.00000 0.03149 0.03271 4.92618 R16 4.35452 0.00034 0.00000 0.00520 0.00634 4.36086 R17 4.67321 -0.00398 0.00000 -0.03912 -0.03854 4.63468 R18 2.58756 0.00269 0.00000 0.00418 0.00317 2.59074 R19 2.08206 0.00001 0.00000 -0.00045 -0.00045 2.08162 R20 2.67603 0.00038 0.00000 -0.00187 -0.00319 2.67285 R21 2.07782 0.00106 0.00000 -0.00109 -0.00109 2.07673 R22 2.11001 0.00087 0.00000 -0.00598 -0.00669 2.10332 R23 2.57919 0.00488 0.00000 0.00563 0.00563 2.58483 R24 2.08499 0.00027 0.00000 -0.00304 -0.00304 2.08195 R25 2.06892 0.00502 0.00000 0.00061 0.00061 2.06954 R26 2.14046 -0.00383 0.00000 -0.00780 -0.00757 2.13289 A1 2.14174 -0.00050 0.00000 0.00657 0.00431 2.14605 A2 2.08309 -0.00119 0.00000 -0.00176 -0.00244 2.08065 A3 1.69927 -0.00212 0.00000 -0.03414 -0.03423 1.66504 A4 2.04475 -0.00286 0.00000 -0.02960 -0.02999 2.01475 A5 1.79294 -0.00374 0.00000 -0.01021 -0.01027 1.78267 A6 1.77347 0.00635 0.00000 0.04985 0.05096 1.82443 A7 2.34179 -0.00005 0.00000 -0.00903 -0.01129 2.33049 A8 1.68548 -0.00208 0.00000 -0.04973 -0.05018 1.63529 A9 2.73220 -0.00261 0.00000 -0.04705 -0.05042 2.68178 A10 2.51820 -0.00537 0.00000 -0.07286 -0.07402 2.44418 A11 1.94704 0.00050 0.00000 -0.01143 -0.01162 1.93542 A12 1.51283 -0.00259 0.00000 0.00661 0.00650 1.51933 A13 1.95296 -0.00164 0.00000 0.01155 0.01102 1.96398 A14 0.86512 0.00082 0.00000 0.00046 -0.00014 0.86498 A15 0.90688 -0.00027 0.00000 -0.00637 -0.00643 0.90046 A16 0.93625 -0.00050 0.00000 -0.00786 -0.00812 0.92813 A17 1.19155 -0.00164 0.00000 -0.01295 -0.01294 1.17861 A18 1.04825 -0.00070 0.00000 -0.00127 -0.00166 1.04659 A19 1.05250 -0.00286 0.00000 -0.00781 -0.00768 1.04482 A20 2.05743 -0.00118 0.00000 -0.00588 -0.00618 2.05126 A21 2.19623 -0.00014 0.00000 -0.00688 -0.00835 2.18788 A22 1.58263 -0.00031 0.00000 -0.01147 -0.01033 1.57230 A23 1.72788 0.00598 0.00000 0.04504 0.04590 1.77378 A24 1.39786 -0.00409 0.00000 -0.01338 -0.01296 1.38490 A25 2.06153 -0.00174 0.00000 0.01919 0.01833 2.07986 A26 2.51305 -0.00360 0.00000 -0.05476 -0.05531 2.45775 A27 2.02394 -0.00466 0.00000 -0.05972 -0.06049 1.96344 A28 1.85082 -0.00447 0.00000 -0.05078 -0.05171 1.79911 A29 0.83263 0.00079 0.00000 0.00436 0.00472 0.83735 A30 2.34445 -0.00305 0.00000 -0.01942 -0.01984 2.32462 A31 1.92864 -0.00318 0.00000 -0.01692 -0.01704 1.91160 A32 1.71164 0.00139 0.00000 0.00996 0.00889 1.72052 A33 2.10809 -0.00024 0.00000 -0.00554 -0.00599 2.10210 A34 2.12462 -0.00069 0.00000 -0.00136 -0.00160 2.12302 A35 2.05039 0.00093 0.00000 0.00707 0.00767 2.05807 A36 2.15152 -0.00506 0.00000 -0.04028 -0.04182 2.10970 A37 0.68965 0.00231 0.00000 0.01438 0.01432 0.70397 A38 2.10081 0.00021 0.00000 0.01265 0.01213 2.11295 A39 1.76462 -0.00370 0.00000 -0.02443 -0.02279 1.74183 A40 1.39462 -0.00268 0.00000 -0.04790 -0.04826 1.34636 A41 1.98399 -0.00677 0.00000 -0.06845 -0.06912 1.91487 A42 1.98414 -0.00141 0.00000 -0.02087 -0.02147 1.96267 A43 2.21808 -0.00204 0.00000 -0.01572 -0.01758 2.20051 A44 2.06593 0.00022 0.00000 0.01632 0.01611 2.08204 A45 1.72477 0.00897 0.00000 0.05346 0.05332 1.77809 A46 2.58290 -0.00096 0.00000 -0.02406 -0.02645 2.55646 A47 1.60178 -0.00092 0.00000 0.00018 0.00064 1.60242 A48 2.38721 -0.00068 0.00000 -0.03287 -0.03541 2.35180 A49 2.14521 -0.00320 0.00000 -0.02697 -0.02574 2.11948 A50 2.00823 0.00061 0.00000 0.01089 0.01138 2.01961 A51 2.11959 0.00266 0.00000 0.02081 0.01882 2.13841 A52 0.80666 0.00054 0.00000 0.00511 0.00475 0.81141 A53 2.66087 0.00088 0.00000 -0.07481 -0.07713 2.58374 A54 1.21778 -0.00326 0.00000 -0.00305 -0.00094 1.21685 A55 2.27092 -0.00054 0.00000 -0.09567 -0.09727 2.17364 A56 1.57625 -0.00280 0.00000 -0.01551 -0.01611 1.56014 A57 2.17331 -0.00133 0.00000 -0.09209 -0.09643 2.07688 A58 1.85343 -0.00130 0.00000 0.03232 0.03257 1.88600 A59 2.20310 -0.00136 0.00000 0.05053 0.04376 2.24686 A60 2.01414 0.00102 0.00000 -0.00610 -0.00547 2.00867 A61 1.64711 0.00566 0.00000 0.02940 0.03803 1.68513 D1 2.22505 0.00863 0.00000 0.07687 0.07824 2.30329 D2 0.01027 0.00002 0.00000 0.01515 0.01655 0.02683 D3 -1.91754 0.00596 0.00000 0.09023 0.09124 -1.82630 D4 -0.03465 -0.00018 0.00000 -0.01536 -0.01557 -0.05022 D5 -2.24942 -0.00879 0.00000 -0.07707 -0.07726 -2.32668 D6 2.10595 -0.00286 0.00000 -0.00199 -0.00257 2.10338 D7 -1.32416 0.00357 0.00000 0.00367 0.00318 -1.32098 D8 2.74425 -0.00505 0.00000 -0.05804 -0.05851 2.68574 D9 0.81644 0.00089 0.00000 0.01704 0.01618 0.83262 D10 -1.74361 0.00256 0.00000 0.01693 0.01635 -1.72726 D11 2.32480 -0.00605 0.00000 -0.04478 -0.04534 2.27946 D12 0.39699 -0.00011 0.00000 0.03030 0.02935 0.42634 D13 -2.19886 0.00304 0.00000 0.00936 0.00956 -2.18930 D14 1.86956 -0.00557 0.00000 -0.05236 -0.05213 1.81743 D15 -0.05826 0.00037 0.00000 0.02272 0.02256 -0.03569 D16 2.22599 0.00162 0.00000 -0.01208 -0.01197 2.21402 D17 -1.39930 -0.00468 0.00000 -0.09429 -0.09532 -1.49462 D18 -2.30361 -0.00153 0.00000 0.00327 0.00351 -2.30010 D19 2.56921 0.00301 0.00000 0.01034 0.00999 2.57920 D20 -2.82804 -0.00728 0.00000 -0.09288 -0.09189 -2.91993 D21 2.95230 -0.00846 0.00000 -0.06499 -0.06432 2.88798 D22 -2.87706 -0.00662 0.00000 -0.05912 -0.05865 -2.93571 D23 -2.64129 -0.00790 0.00000 -0.15547 -0.14704 -2.78834 D24 -0.68847 0.00033 0.00000 -0.04742 -0.04862 -0.73710 D25 -2.15640 -0.00138 0.00000 -0.03061 -0.03212 -2.18851 D26 -2.73518 -0.00229 0.00000 -0.02958 -0.03080 -2.76598 D27 2.16580 0.00297 0.00000 0.05113 0.04897 2.21477 D28 0.73558 0.00627 0.00000 0.17736 0.17013 0.90571 D29 -0.27569 0.00048 0.00000 -0.01711 -0.01851 -0.29420 D30 -1.35062 0.00153 0.00000 0.01545 0.01604 -1.33457 D31 -2.78083 0.00483 0.00000 0.14168 0.13720 -2.64363 D32 2.49108 -0.00096 0.00000 -0.05279 -0.05143 2.43965 D33 -2.10489 0.00369 0.00000 0.04324 0.04321 -2.06168 D34 2.74808 0.00699 0.00000 0.16948 0.16437 2.91245 D35 1.73681 0.00119 0.00000 -0.02500 -0.02427 1.71254 D36 -2.62110 0.00172 0.00000 0.04024 0.04064 -2.58046 D37 2.23187 0.00502 0.00000 0.16647 0.16180 2.39366 D38 1.22059 -0.00077 0.00000 -0.02800 -0.02684 1.19376 D39 3.13313 0.00093 0.00000 0.03686 0.03760 -3.11245 D40 1.70292 0.00423 0.00000 0.16309 0.15876 1.86168 D41 0.69165 -0.00156 0.00000 -0.03138 -0.02988 0.66177 D42 2.10739 -0.00045 0.00000 -0.02472 -0.02528 2.08212 D43 -0.17341 0.00044 0.00000 -0.01257 -0.01317 -0.18658 D44 -2.57521 0.00463 0.00000 0.04111 0.03902 -2.53619 D45 1.42717 0.00552 0.00000 0.05325 0.05113 1.47830 D46 -1.66818 0.00204 0.00000 0.03154 0.02973 -1.63845 D47 2.33420 0.00293 0.00000 0.04368 0.04184 2.37604 D48 0.19490 0.00706 0.00000 0.07790 0.08209 0.27699 D49 -1.01580 0.00308 0.00000 -0.01481 -0.01480 -1.03059 D50 2.06534 -0.00278 0.00000 0.00627 0.00709 2.07243 D51 -0.31328 0.00785 0.00000 0.06083 0.06063 -0.25266 D52 -2.56139 -0.00601 0.00000 -0.03822 -0.03854 -2.59993 D53 -1.09082 -0.00265 0.00000 0.02120 0.02311 -1.06771 D54 2.81375 0.00798 0.00000 0.07576 0.07664 2.89039 D55 0.56564 -0.00588 0.00000 -0.02329 -0.02253 0.54311 D56 -0.38232 -0.00056 0.00000 0.01392 0.01407 -0.36825 D57 -1.14371 -0.00101 0.00000 0.01551 0.01534 -1.12837 D58 2.14870 -0.00180 0.00000 -0.02142 -0.02384 2.12487 D59 0.71047 0.00183 0.00000 0.01028 0.00986 0.72033 D60 -0.05092 0.00138 0.00000 0.01188 0.01114 -0.03978 D61 -3.04170 0.00059 0.00000 -0.02506 -0.02804 -3.06974 D62 -2.44523 0.00194 0.00000 0.02464 0.02538 -2.41985 D63 3.07657 0.00150 0.00000 0.02624 0.02666 3.10322 D64 0.08579 0.00070 0.00000 -0.01070 -0.01252 0.07327 D65 1.51839 0.00153 0.00000 0.01254 0.01188 1.53026 D66 -2.40940 -0.00432 0.00000 -0.09917 -0.11296 -2.52236 D67 -0.36900 0.00422 0.00000 -0.01485 -0.01562 -0.38462 D68 -1.78341 0.00216 0.00000 0.05058 0.05276 -1.73065 D69 0.57198 -0.00369 0.00000 -0.06113 -0.07207 0.49991 D70 2.61238 0.00485 0.00000 0.02318 0.02527 2.63765 Item Value Threshold Converged? Maximum Force 0.008969 0.000015 NO RMS Force 0.003534 0.000010 NO Maximum Displacement 0.157431 0.000060 NO RMS Displacement 0.029947 0.000040 NO Predicted change in Energy=-1.884502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456725 1.077150 0.863077 2 6 0 -0.272019 0.727480 0.270629 3 1 0 -2.222477 0.339792 1.153319 4 1 0 -2.031913 1.929225 0.457295 5 1 0 0.036705 1.293951 -0.632858 6 1 0 0.028345 -0.296544 0.003715 7 6 0 -0.502651 3.342558 2.025537 8 6 0 -1.285779 2.372356 2.595578 9 1 0 -0.834631 4.392831 2.014757 10 1 0 -2.144465 2.541470 3.260232 11 1 0 -0.800773 1.489028 3.068163 12 6 0 0.745561 3.036461 1.434920 13 6 0 1.247836 1.764247 1.447300 14 1 0 1.325621 3.898736 1.069131 15 1 0 2.289678 1.439708 1.540008 16 1 0 0.831694 1.093258 2.253840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369961 0.000000 3 H 1.101958 2.175714 0.000000 4 H 1.105230 2.139220 1.745584 0.000000 5 H 2.124890 1.110175 3.033934 2.423053 0.000000 6 H 2.197947 1.100040 2.606284 3.066667 1.713176 7 C 2.719126 3.157773 3.568637 2.606825 3.399230 8 C 2.169872 3.023032 2.662486 2.307669 3.651675 9 H 3.564704 4.097965 4.369818 3.150956 4.167991 10 H 2.891985 3.966654 3.048369 2.871232 4.633569 11 H 2.337161 2.947157 2.647378 2.919951 3.799603 12 C 3.002661 2.778928 4.020021 3.145804 2.795447 13 C 2.850977 2.183896 3.762787 3.429880 2.452565 14 H 3.968029 3.639633 5.026148 3.940348 3.367934 15 H 3.824294 2.946334 4.660353 4.481969 3.133446 16 H 2.677937 2.298935 3.332689 3.482335 3.000885 6 7 8 9 10 6 H 0.000000 7 C 4.196759 0.000000 8 C 3.945594 1.370959 0.000000 9 H 5.174868 1.101544 2.150164 0.000000 10 H 4.835322 2.204942 1.098957 2.587356 0.000000 11 H 3.642327 2.147445 1.113031 3.089155 1.717567 12 C 3.697522 1.414410 2.431976 2.161702 3.453843 13 C 2.796061 2.426855 2.847375 3.401195 3.924093 14 H 4.518674 2.136966 3.388109 2.409362 4.322568 15 H 3.238579 3.413748 3.842910 4.325232 4.882077 16 H 2.764052 2.625252 2.497313 3.704184 3.459432 11 12 13 14 15 11 H 0.000000 12 C 2.730052 0.000000 13 C 2.626735 1.367831 0.000000 14 H 3.784755 1.101721 2.169125 0.000000 15 H 3.447981 2.223728 1.095151 2.682899 0.000000 16 H 1.866736 2.110471 1.128675 3.085159 1.659910 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 1.297179 -0.923899 -0.199794 2 6 0 1.667828 0.394969 -0.199499 3 1 0 1.900151 -1.716202 0.272427 4 1 0 0.924669 -1.379306 -1.135408 5 1 0 1.621855 0.941092 -1.164966 6 1 0 2.594078 0.795770 0.238115 7 6 0 -1.374410 -0.438847 -0.344644 8 6 0 -0.725295 -1.323760 0.477004 9 1 0 -2.168201 -0.787436 -1.024189 10 1 0 -1.049768 -2.347366 0.710786 11 1 0 -0.344908 -0.973306 1.462563 12 6 0 -1.053087 0.938555 -0.353050 13 6 0 -0.110863 1.456488 0.492480 14 1 0 -1.682209 1.572261 -0.998348 15 1 0 -0.097663 2.432928 0.988210 16 1 0 0.093885 0.840524 1.415830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4251506 3.6409149 2.3732887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2934397904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.169138209170 A.U. after 14 cycles Convg = 0.6191D-08 -V/T = 1.0079 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.70D-01 Max=3.98D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.32D-02 Max=3.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=4.05D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.42D-03 Max=1.27D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.53D-04 Max=3.99D-03 LinEq1: Iter= 5 NonCon= 51 RMS=7.52D-05 Max=4.45D-04 LinEq1: Iter= 6 NonCon= 51 RMS=8.15D-06 Max=4.40D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.24D-06 Max=8.64D-06 LinEq1: Iter= 8 NonCon= 21 RMS=1.96D-07 Max=1.30D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.72D-08 Max=1.24D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.35D-09 Max=2.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 62.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.028364947 -0.003703174 -0.023452729 2 6 -0.004985567 0.004971877 -0.034244004 3 1 0.011502461 -0.004803531 0.018220664 4 1 0.006075591 0.007859301 0.000226713 5 1 0.005517102 0.012519202 0.008155829 6 1 0.005770726 -0.005561187 0.026213489 7 6 -0.001116802 -0.000200362 -0.003041474 8 6 0.020549226 -0.011529863 0.031804695 9 1 -0.002595954 -0.000831579 -0.004550193 10 1 -0.013167666 0.009151250 -0.018239737 11 1 0.001938995 -0.004469872 -0.009354620 12 6 0.004905205 0.011012034 0.006793111 13 6 -0.007581261 -0.017456656 0.052495713 14 1 0.000300330 -0.003225305 -0.007677445 15 1 0.008487837 0.007492153 -0.034419964 16 1 -0.007235273 -0.001224288 -0.008930048 ------------------------------------------------------------------- Cartesian Forces: Max 0.052495713 RMS 0.015352538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007439012 RMS 0.002993498 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04936 -0.00139 0.00028 0.00281 0.00394 Eigenvalues --- 0.00588 0.00644 0.00819 0.00994 0.01143 Eigenvalues --- 0.01243 0.01327 0.01418 0.01550 0.01643 Eigenvalues --- 0.01694 0.01940 0.02181 0.02693 0.03040 Eigenvalues --- 0.03289 0.03926 0.04419 0.05053 0.06404 Eigenvalues --- 0.07583 0.08690 0.09991 0.22755 0.22899 Eigenvalues --- 0.26184 0.27814 0.28795 0.33798 0.35375 Eigenvalues --- 0.35601 0.35862 0.36499 0.37847 0.48548 Eigenvalues --- 0.50268 0.52980 Eigenvectors required to have negative eigenvalues: R12 R5 R14 D55 R8 1 0.37638 0.35076 0.25794 -0.19360 0.18648 D67 R11 D29 A42 A58 1 0.18474 0.18019 0.16066 -0.15656 -0.14382 RFO step: Lambda0=1.695186375D-04 Lambda=-3.00905542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02817238 RMS(Int)= 0.00412304 Iteration 2 RMS(Cart)= 0.00199254 RMS(Int)= 0.00218500 Iteration 3 RMS(Cart)= 0.00003129 RMS(Int)= 0.00218475 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00218475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58885 0.00308 0.00000 0.00587 0.00523 2.59408 R2 2.08240 0.00007 0.00000 -0.00305 -0.00281 2.07959 R3 2.08858 0.00084 0.00000 -0.00249 -0.00312 2.08546 R4 5.13840 0.00092 0.00000 0.03223 0.03279 5.17119 R5 4.10046 0.00020 0.00000 0.03786 0.03890 4.13936 R6 4.41659 -0.00189 0.00000 -0.00681 -0.00642 4.41018 R7 5.67421 0.00436 0.00000 0.01989 0.01786 5.69207 R8 5.38757 0.00249 0.00000 -0.03242 -0.03249 5.35507 R9 2.09793 0.00074 0.00000 -0.00119 -0.00198 2.09595 R10 2.07877 0.00039 0.00000 -0.00116 -0.00116 2.07761 R11 5.25141 -0.00031 0.00000 -0.04860 -0.04957 5.20184 R12 4.12696 -0.00155 0.00000 -0.07876 -0.07857 4.04840 R13 4.34436 -0.00504 0.00000 0.00841 0.01031 4.35467 R14 5.03137 -0.00158 0.00000 0.01040 0.01037 5.04174 R15 4.92618 -0.00226 0.00000 0.01280 0.01349 4.93967 R16 4.36086 0.00027 0.00000 0.01012 0.01101 4.37187 R17 4.63468 -0.00341 0.00000 -0.06094 -0.06078 4.57390 R18 2.59074 0.00214 0.00000 0.00305 0.00216 2.59290 R19 2.08162 0.00003 0.00000 -0.00018 -0.00018 2.08144 R20 2.67285 0.00088 0.00000 -0.00169 -0.00336 2.66949 R21 2.07673 0.00067 0.00000 -0.00099 -0.00099 2.07574 R22 2.10332 0.00048 0.00000 -0.00619 -0.00668 2.09664 R23 2.58483 0.00315 0.00000 0.00554 0.00645 2.59127 R24 2.08195 0.00018 0.00000 -0.00251 -0.00251 2.07944 R25 2.06954 0.00294 0.00000 -0.00054 -0.00054 2.06900 R26 2.13289 -0.00286 0.00000 -0.00812 -0.00779 2.12510 A1 2.14605 -0.00058 0.00000 0.00267 0.00092 2.14697 A2 2.08065 -0.00090 0.00000 -0.00065 -0.00120 2.07945 A3 1.66504 -0.00191 0.00000 -0.02816 -0.02790 1.63714 A4 2.01475 -0.00235 0.00000 -0.02810 -0.02808 1.98667 A5 1.78267 -0.00268 0.00000 -0.01281 -0.01277 1.76990 A6 1.82443 0.00512 0.00000 0.04446 0.04486 1.86930 A7 2.33049 -0.00041 0.00000 -0.01097 -0.01259 2.31790 A8 1.63529 -0.00238 0.00000 -0.03893 -0.03914 1.59615 A9 2.68178 -0.00276 0.00000 -0.03668 -0.03831 2.64347 A10 2.44418 -0.00473 0.00000 -0.05302 -0.05354 2.39064 A11 1.93542 0.00030 0.00000 -0.01419 -0.01444 1.92098 A12 1.51933 -0.00159 0.00000 -0.00580 -0.00606 1.51327 A13 1.96398 -0.00103 0.00000 -0.00141 -0.00176 1.96222 A14 0.86498 0.00067 0.00000 0.00052 -0.00003 0.86496 A15 0.90046 -0.00021 0.00000 -0.00436 -0.00424 0.89621 A16 0.92813 -0.00027 0.00000 -0.00450 -0.00478 0.92335 A17 1.17861 -0.00117 0.00000 -0.00902 -0.00887 1.16975 A18 1.04659 -0.00033 0.00000 0.00289 0.00249 1.04908 A19 1.04482 -0.00184 0.00000 -0.00234 -0.00219 1.04263 A20 2.05126 -0.00061 0.00000 -0.00262 -0.00315 2.04811 A21 2.18788 -0.00056 0.00000 -0.01070 -0.01118 2.17670 A22 1.57230 0.00009 0.00000 0.00215 0.00349 1.57579 A23 1.77378 0.00500 0.00000 0.04167 0.04194 1.81573 A24 1.38490 -0.00311 0.00000 -0.01268 -0.01241 1.37250 A25 2.07986 -0.00145 0.00000 0.00592 0.00529 2.08515 A26 2.45775 -0.00343 0.00000 -0.04545 -0.04575 2.41200 A27 1.96344 -0.00429 0.00000 -0.05223 -0.05293 1.91052 A28 1.79911 -0.00436 0.00000 -0.05109 -0.05204 1.74708 A29 0.83735 0.00068 0.00000 0.00556 0.00569 0.84304 A30 2.32462 -0.00268 0.00000 -0.01781 -0.01799 2.30663 A31 1.91160 -0.00278 0.00000 -0.01556 -0.01552 1.89608 A32 1.72052 0.00123 0.00000 -0.00191 -0.00294 1.71758 A33 2.10210 -0.00036 0.00000 -0.00627 -0.00645 2.09565 A34 2.12302 -0.00050 0.00000 0.00023 0.00002 2.12304 A35 2.05807 0.00086 0.00000 0.00602 0.00623 2.06429 A36 2.10970 -0.00477 0.00000 -0.03773 -0.03888 2.07081 A37 0.70397 0.00187 0.00000 0.01054 0.01033 0.71429 A38 2.11295 0.00019 0.00000 0.00247 0.00215 2.11510 A39 1.74183 -0.00314 0.00000 -0.01819 -0.01729 1.72454 A40 1.34636 -0.00228 0.00000 -0.04234 -0.04245 1.30391 A41 1.91487 -0.00633 0.00000 -0.05852 -0.05899 1.85588 A42 1.96267 -0.00086 0.00000 -0.02307 -0.02357 1.93910 A43 2.20051 -0.00195 0.00000 -0.01644 -0.01829 2.18222 A44 2.08204 0.00049 0.00000 0.01784 0.01749 2.09954 A45 1.77809 0.00695 0.00000 0.04924 0.04899 1.82708 A46 2.55646 -0.00111 0.00000 -0.03802 -0.04028 2.51617 A47 1.60242 -0.00084 0.00000 0.00590 0.00669 1.60911 A48 2.35180 -0.00101 0.00000 -0.04329 -0.04546 2.30634 A49 2.11948 -0.00231 0.00000 -0.02090 -0.01936 2.10011 A50 2.01961 0.00069 0.00000 0.01311 0.01343 2.03304 A51 2.13841 0.00173 0.00000 0.01213 0.00959 2.14799 A52 0.81141 0.00045 0.00000 0.00729 0.00693 0.81834 A53 2.58374 -0.00019 0.00000 -0.07754 -0.07937 2.50437 A54 1.21685 -0.00220 0.00000 0.02122 0.02337 1.24022 A55 2.17364 -0.00128 0.00000 -0.10372 -0.10372 2.06992 A56 1.56014 -0.00222 0.00000 -0.00905 -0.00955 1.55059 A57 2.07688 -0.00202 0.00000 -0.11490 -0.11779 1.95909 A58 1.88600 -0.00076 0.00000 0.04670 0.04765 1.93365 A59 2.24686 -0.00101 0.00000 0.03799 0.02653 2.27339 A60 2.00867 0.00098 0.00000 -0.00115 -0.00147 2.00720 A61 1.68513 0.00442 0.00000 0.03753 0.04753 1.73266 D1 2.30329 0.00728 0.00000 0.05989 0.06043 2.36372 D2 0.02683 -0.00005 0.00000 0.00314 0.00397 0.03080 D3 -1.82630 0.00542 0.00000 0.06731 0.06775 -1.75854 D4 -0.05022 -0.00011 0.00000 -0.02588 -0.02606 -0.07628 D5 -2.32668 -0.00744 0.00000 -0.08263 -0.08252 -2.40920 D6 2.10338 -0.00197 0.00000 -0.01846 -0.01874 2.08464 D7 -1.32098 0.00266 0.00000 -0.00119 -0.00156 -1.32254 D8 2.68574 -0.00467 0.00000 -0.05794 -0.05802 2.62772 D9 0.83262 0.00080 0.00000 0.00623 0.00576 0.83838 D10 -1.72726 0.00195 0.00000 0.00617 0.00569 -1.72157 D11 2.27946 -0.00538 0.00000 -0.05057 -0.05077 2.22870 D12 0.42634 0.00009 0.00000 0.01359 0.01301 0.43936 D13 -2.18930 0.00220 0.00000 0.00321 0.00328 -2.18602 D14 1.81743 -0.00513 0.00000 -0.05354 -0.05318 1.76425 D15 -0.03569 0.00034 0.00000 0.01063 0.01060 -0.02509 D16 2.21402 0.00104 0.00000 -0.00404 -0.00391 2.21011 D17 -1.49462 -0.00457 0.00000 -0.07053 -0.07067 -1.56529 D18 -2.30010 -0.00091 0.00000 0.00301 0.00309 -2.29701 D19 2.57920 0.00209 0.00000 0.00361 0.00319 2.58240 D20 -2.91993 -0.00631 0.00000 -0.07392 -0.07301 -2.99294 D21 2.88798 -0.00687 0.00000 -0.06249 -0.06209 2.82589 D22 -2.93571 -0.00567 0.00000 -0.05665 -0.05626 -2.99197 D23 -2.78834 -0.00664 0.00000 -0.11002 -0.10531 -2.89364 D24 -0.73710 -0.00036 0.00000 -0.05004 -0.04979 -0.78689 D25 -2.18851 -0.00140 0.00000 -0.03992 -0.03996 -2.22847 D26 -2.76598 -0.00190 0.00000 -0.03584 -0.03562 -2.80160 D27 2.21477 0.00229 0.00000 0.02985 0.02922 2.24399 D28 0.90571 0.00591 0.00000 0.17741 0.17139 1.07710 D29 -0.29420 0.00032 0.00000 -0.02178 -0.02134 -0.31554 D30 -1.33457 0.00127 0.00000 0.00525 0.00570 -1.32887 D31 -2.64363 0.00489 0.00000 0.15281 0.14788 -2.49575 D32 2.43965 -0.00070 0.00000 -0.04637 -0.04486 2.39479 D33 -2.06168 0.00293 0.00000 0.02518 0.02491 -2.03677 D34 2.91245 0.00655 0.00000 0.17274 0.16708 3.07953 D35 1.71254 0.00097 0.00000 -0.02644 -0.02565 1.68689 D36 -2.58046 0.00148 0.00000 0.02367 0.02381 -2.55665 D37 2.39366 0.00510 0.00000 0.17123 0.16598 2.55965 D38 1.19376 -0.00049 0.00000 -0.02795 -0.02675 1.16701 D39 -3.11245 0.00094 0.00000 0.02220 0.02275 -3.08970 D40 1.86168 0.00456 0.00000 0.16977 0.16492 2.02660 D41 0.66177 -0.00102 0.00000 -0.02942 -0.02781 0.63396 D42 2.08212 -0.00044 0.00000 -0.00496 -0.00513 2.07698 D43 -0.18658 0.00041 0.00000 0.00332 0.00270 -0.18388 D44 -2.53619 0.00395 0.00000 0.04899 0.04765 -2.48854 D45 1.47830 0.00480 0.00000 0.05727 0.05549 1.53379 D46 -1.63845 0.00125 0.00000 0.02294 0.02107 -1.61738 D47 2.37604 0.00210 0.00000 0.03122 0.02890 2.40494 D48 0.27699 0.00619 0.00000 0.09875 0.10279 0.37978 D49 -1.03059 0.00203 0.00000 -0.00922 -0.00923 -1.03983 D50 2.07243 -0.00213 0.00000 0.00306 0.00333 2.07576 D51 -0.25266 0.00666 0.00000 0.05956 0.05928 -0.19338 D52 -2.59993 -0.00469 0.00000 -0.03964 -0.04010 -2.64004 D53 -1.06771 -0.00172 0.00000 0.02270 0.02389 -1.04382 D54 2.89039 0.00706 0.00000 0.07920 0.07984 2.97023 D55 0.54311 -0.00429 0.00000 -0.01999 -0.01954 0.52357 D56 -0.36825 -0.00024 0.00000 0.00300 0.00285 -0.36541 D57 -1.12837 -0.00054 0.00000 0.00371 0.00350 -1.12486 D58 2.12487 -0.00180 0.00000 -0.03956 -0.04170 2.08316 D59 0.72033 0.00153 0.00000 0.00135 0.00075 0.72108 D60 -0.03978 0.00124 0.00000 0.00206 0.00140 -0.03838 D61 -3.06974 -0.00002 0.00000 -0.04121 -0.04380 -3.11354 D62 -2.41985 0.00193 0.00000 0.02053 0.02096 -2.39889 D63 3.10322 0.00164 0.00000 0.02124 0.02162 3.12484 D64 0.07327 0.00038 0.00000 -0.02203 -0.02359 0.04968 D65 1.53026 0.00089 0.00000 0.01975 0.01955 1.54982 D66 -2.52236 -0.00483 0.00000 -0.12931 -0.14059 -2.66294 D67 -0.38462 0.00268 0.00000 -0.02769 -0.02865 -0.41327 D68 -1.73065 0.00214 0.00000 0.06585 0.06792 -1.66274 D69 0.49991 -0.00357 0.00000 -0.08320 -0.09223 0.40769 D70 2.63765 0.00394 0.00000 0.01842 0.01971 2.65736 Item Value Threshold Converged? Maximum Force 0.007439 0.000015 NO RMS Force 0.002993 0.000010 NO Maximum Displacement 0.195820 0.000060 NO RMS Displacement 0.028477 0.000040 NO Predicted change in Energy=-1.621965D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459390 1.074037 0.854642 2 6 0 -0.256384 0.755707 0.275136 3 1 0 -2.190062 0.315863 1.174534 4 1 0 -2.032428 1.933422 0.466089 5 1 0 0.050876 1.340986 -0.615486 6 1 0 0.079537 -0.266874 0.051038 7 6 0 -0.494539 3.343578 2.040620 8 6 0 -1.280212 2.372998 2.609263 9 1 0 -0.837053 4.390254 2.022134 10 1 0 -2.174796 2.562350 3.217883 11 1 0 -0.817059 1.472473 3.062608 12 6 0 0.748806 3.035734 1.444921 13 6 0 1.224929 1.749909 1.461226 14 1 0 1.321558 3.883013 1.038799 15 1 0 2.253680 1.376025 1.436385 16 1 0 0.816546 1.102230 2.284851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372729 0.000000 3 H 1.100473 2.177497 0.000000 4 H 1.103579 2.139581 1.772919 0.000000 5 H 2.124486 1.109129 3.045793 2.420938 0.000000 6 H 2.193654 1.099425 2.598635 3.077980 1.740773 7 C 2.736476 3.141772 3.576586 2.613961 3.370868 8 C 2.190457 3.018609 2.667973 2.313493 3.638110 9 H 3.570384 4.074201 4.376040 3.144237 4.128376 10 H 2.883018 3.950194 3.036810 2.826339 4.597833 11 H 2.333765 2.932254 2.605323 2.903706 3.781399 12 C 3.012111 2.752695 4.013447 3.147772 2.757635 13 C 2.833781 2.142320 3.714949 3.410916 2.420403 14 H 3.957011 3.585126 5.007441 3.921495 3.288342 15 H 3.770480 2.834381 4.575955 4.429773 3.010606 16 H 2.688155 2.304389 3.300132 3.480722 3.009187 6 7 8 9 10 6 H 0.000000 7 C 4.162135 0.000000 8 C 3.919484 1.372101 0.000000 9 H 5.139475 1.101448 2.147192 0.000000 10 H 4.807851 2.195343 1.098433 2.561369 0.000000 11 H 3.591485 2.156274 1.109495 3.097812 1.747968 12 C 3.646649 1.412633 2.431424 2.163989 3.451802 13 C 2.714399 2.414964 2.825236 3.396736 3.912038 14 H 4.442955 2.143092 3.393480 2.425663 4.326321 15 H 3.056992 3.433522 3.854607 4.356755 4.918588 16 H 2.721680 2.608110 2.473154 3.689786 3.456969 11 12 13 14 15 11 H 0.000000 12 C 2.740918 0.000000 13 C 2.609811 1.371242 0.000000 14 H 3.805285 1.100392 2.176676 0.000000 15 H 3.476111 2.240391 1.094868 2.704056 0.000000 16 H 1.846795 2.109149 1.124555 3.088760 1.691217 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 1.270326 -0.973997 -0.214261 2 6 0 1.658068 0.342831 -0.212067 3 1 0 1.836834 -1.766671 0.297382 4 1 0 0.863177 -1.412829 -1.141377 5 1 0 1.610986 0.889458 -1.175991 6 1 0 2.570060 0.726199 0.267551 7 6 0 -1.397563 -0.377339 -0.335391 8 6 0 -0.782410 -1.293211 0.480347 9 1 0 -2.196568 -0.698724 -1.022043 10 1 0 -1.128240 -2.322531 0.646050 11 1 0 -0.359225 -0.978139 1.456370 12 6 0 -1.016026 0.982775 -0.342534 13 6 0 -0.039705 1.432506 0.508843 14 1 0 -1.584258 1.648351 -1.009605 15 1 0 0.119918 2.425931 0.940542 16 1 0 0.111174 0.807571 1.431510 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485930 3.6624157 2.3921743 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5076646300 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.153029927629 A.U. after 14 cycles Convg = 0.7270D-08 -V/T = 1.0072 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.66D-01 Max=3.97D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.13D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=7.08D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.39D-03 Max=1.14D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.08D-04 Max=3.52D-03 LinEq1: Iter= 5 NonCon= 51 RMS=7.14D-05 Max=5.60D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.35D-05 Max=1.27D-04 LinEq1: Iter= 7 NonCon= 51 RMS=1.79D-06 Max=8.91D-06 LinEq1: Iter= 8 NonCon= 21 RMS=2.23D-07 Max=1.19D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.47D-08 Max=1.93D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.00D-09 Max=1.93D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.022458664 -0.001980314 -0.019408510 2 6 -0.004260771 0.004722511 -0.028997131 3 1 0.010146907 -0.002785421 0.015521501 4 1 0.003822754 0.005556610 -0.000144890 5 1 0.004326928 0.009569575 0.006434455 6 1 0.004743412 -0.003654101 0.022464415 7 6 -0.001008585 -0.000195813 -0.001620094 8 6 0.015223422 -0.009499844 0.025317431 9 1 -0.001859300 -0.000609649 -0.004179120 10 1 -0.009734334 0.006902276 -0.015666951 11 1 0.001061263 -0.002964149 -0.006475330 12 6 0.004111687 0.008028443 0.005937140 13 6 -0.004597536 -0.017380596 0.042894183 14 1 0.000468116 -0.003211568 -0.006451178 15 1 0.004380190 0.009049715 -0.029244814 16 1 -0.004365490 -0.001547675 -0.006381107 ------------------------------------------------------------------- Cartesian Forces: Max 0.042894183 RMS 0.012610919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006063953 RMS 0.002503322 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04991 0.00060 0.00082 0.00339 0.00471 Eigenvalues --- 0.00649 0.00675 0.00861 0.01000 0.01203 Eigenvalues --- 0.01294 0.01357 0.01460 0.01554 0.01664 Eigenvalues --- 0.01726 0.01967 0.02240 0.02736 0.03102 Eigenvalues --- 0.03330 0.03945 0.04393 0.04760 0.06508 Eigenvalues --- 0.07795 0.08708 0.10137 0.23006 0.23269 Eigenvalues --- 0.26604 0.28025 0.29065 0.33853 0.35427 Eigenvalues --- 0.35740 0.36008 0.36618 0.37835 0.48367 Eigenvalues --- 0.49923 0.53178 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39399 0.33764 0.24349 0.19784 0.19213 D55 R11 D29 A42 A58 1 -0.18935 0.18388 0.15367 -0.15023 -0.14937 RFO step: Lambda0=8.908910225D-05 Lambda=-2.50155764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.02727276 RMS(Int)= 0.00200114 Iteration 2 RMS(Cart)= 0.00131006 RMS(Int)= 0.00106886 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00106885 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59408 0.00221 0.00000 0.00752 0.00750 2.60158 R2 2.07959 0.00009 0.00000 -0.00221 -0.00165 2.07794 R3 2.08546 0.00062 0.00000 -0.00158 -0.00209 2.08337 R4 5.17119 0.00059 0.00000 -0.00596 -0.00622 5.16497 R5 4.13936 0.00011 0.00000 -0.01867 -0.01822 4.12115 R6 4.41018 -0.00105 0.00000 0.00232 0.00274 4.41291 R7 5.69207 0.00334 0.00000 0.03362 0.03330 5.72536 R8 5.35507 0.00214 0.00000 0.01810 0.01841 5.37348 R9 2.09595 0.00055 0.00000 -0.00377 -0.00386 2.09209 R10 2.07761 0.00027 0.00000 -0.00144 -0.00144 2.07617 R11 5.20184 -0.00094 0.00000 -0.03753 -0.03823 5.16361 R12 4.04840 -0.00135 0.00000 -0.03330 -0.03289 4.01551 R13 4.35467 -0.00343 0.00000 -0.02282 -0.02235 4.33232 R14 5.04174 -0.00183 0.00000 -0.05759 -0.05792 4.98382 R15 4.93967 -0.00130 0.00000 0.01211 0.01214 4.95181 R16 4.37187 0.00024 0.00000 0.00042 0.00085 4.37272 R17 4.57390 -0.00274 0.00000 -0.04096 -0.04093 4.53297 R18 2.59290 0.00173 0.00000 0.00624 0.00639 2.59928 R19 2.08144 0.00007 0.00000 -0.00044 -0.00044 2.08100 R20 2.66949 0.00109 0.00000 -0.00373 -0.00430 2.66518 R21 2.07574 0.00044 0.00000 -0.00078 -0.00078 2.07496 R22 2.09664 0.00025 0.00000 -0.00614 -0.00639 2.09025 R23 2.59127 0.00187 0.00000 0.00564 0.00527 2.59655 R24 2.07944 0.00015 0.00000 -0.00148 -0.00148 2.07796 R25 2.06900 0.00169 0.00000 0.00101 0.00101 2.07001 R26 2.12510 -0.00220 0.00000 -0.01204 -0.01205 2.11305 A1 2.14697 -0.00063 0.00000 -0.00694 -0.00985 2.13713 A2 2.07945 -0.00061 0.00000 -0.00268 -0.00281 2.07664 A3 1.63714 -0.00162 0.00000 -0.02956 -0.02979 1.60735 A4 1.98667 -0.00182 0.00000 -0.02914 -0.02921 1.95746 A5 1.76990 -0.00183 0.00000 -0.01701 -0.01680 1.75310 A6 1.86930 0.00396 0.00000 0.04943 0.05036 1.91966 A7 2.31790 -0.00065 0.00000 -0.01710 -0.01861 2.29929 A8 1.59615 -0.00242 0.00000 -0.05197 -0.05231 1.54384 A9 2.64347 -0.00267 0.00000 -0.05614 -0.05784 2.58563 A10 2.39064 -0.00405 0.00000 -0.07108 -0.07177 2.31887 A11 1.92098 0.00018 0.00000 0.00660 0.00648 1.92746 A12 1.51327 -0.00080 0.00000 0.01244 0.01240 1.52567 A13 1.96222 -0.00049 0.00000 0.01243 0.01229 1.97451 A14 0.86496 0.00055 0.00000 0.00500 0.00496 0.86992 A15 0.89621 -0.00015 0.00000 -0.00465 -0.00480 0.89142 A16 0.92335 -0.00008 0.00000 -0.00523 -0.00524 0.91811 A17 1.16975 -0.00076 0.00000 -0.01021 -0.01020 1.15954 A18 1.04908 -0.00008 0.00000 -0.00080 -0.00071 1.04837 A19 1.04263 -0.00109 0.00000 -0.00591 -0.00565 1.03698 A20 2.04811 -0.00020 0.00000 0.00474 0.00515 2.05326 A21 2.17670 -0.00076 0.00000 -0.01409 -0.01718 2.15951 A22 1.57579 0.00043 0.00000 0.01486 0.01509 1.59088 A23 1.81573 0.00402 0.00000 0.05631 0.05699 1.87272 A24 1.37250 -0.00225 0.00000 -0.01589 -0.01598 1.35651 A25 2.08515 -0.00115 0.00000 -0.00509 -0.00534 2.07981 A26 2.41200 -0.00315 0.00000 -0.06415 -0.06465 2.34734 A27 1.91052 -0.00383 0.00000 -0.07398 -0.07419 1.83633 A28 1.74708 -0.00412 0.00000 -0.08493 -0.08578 1.66130 A29 0.84304 0.00057 0.00000 0.00884 0.00892 0.85196 A30 2.30663 -0.00227 0.00000 -0.03937 -0.03971 2.26692 A31 1.89608 -0.00236 0.00000 -0.03953 -0.03976 1.85632 A32 1.71758 0.00104 0.00000 0.02147 0.02148 1.73907 A33 2.09565 -0.00037 0.00000 -0.00622 -0.00681 2.08884 A34 2.12304 -0.00036 0.00000 -0.00235 -0.00203 2.12101 A35 2.06429 0.00072 0.00000 0.00818 0.00824 2.07253 A36 2.07081 -0.00428 0.00000 -0.07536 -0.07785 1.99296 A37 0.71429 0.00148 0.00000 0.02040 0.02043 0.73472 A38 2.11510 0.00017 0.00000 0.01329 0.01241 2.12751 A39 1.72454 -0.00262 0.00000 -0.04898 -0.04726 1.67728 A40 1.30391 -0.00183 0.00000 -0.02037 -0.02074 1.28317 A41 1.85588 -0.00566 0.00000 -0.10367 -0.10524 1.75065 A42 1.93910 -0.00044 0.00000 0.00977 0.00957 1.94867 A43 2.18222 -0.00177 0.00000 -0.02258 -0.02660 2.15561 A44 2.09954 0.00054 0.00000 0.01567 0.01568 2.11521 A45 1.82708 0.00521 0.00000 0.05771 0.05830 1.88538 A46 2.51617 -0.00117 0.00000 -0.02705 -0.02756 2.48861 A47 1.60911 -0.00073 0.00000 -0.01410 -0.01428 1.59482 A48 2.30634 -0.00117 0.00000 -0.02926 -0.03007 2.27627 A49 2.10011 -0.00156 0.00000 -0.01346 -0.01324 2.08688 A50 2.03304 0.00066 0.00000 0.01401 0.01412 2.04716 A51 2.14799 0.00099 0.00000 0.00214 0.00094 2.14893 A52 0.81834 0.00036 0.00000 0.00192 0.00190 0.82023 A53 2.50437 -0.00082 0.00000 -0.03588 -0.03764 2.46673 A54 1.24022 -0.00125 0.00000 0.00075 0.00101 1.24123 A55 2.06992 -0.00158 0.00000 -0.04698 -0.04752 2.02240 A56 1.55059 -0.00171 0.00000 -0.01540 -0.01568 1.53491 A57 1.95909 -0.00238 0.00000 -0.06521 -0.06646 1.89263 A58 1.93365 -0.00027 0.00000 0.00925 0.00935 1.94300 A59 2.27339 -0.00114 0.00000 -0.00330 -0.00827 2.26511 A60 2.00720 0.00100 0.00000 0.01235 0.01253 2.01973 A61 1.73266 0.00350 0.00000 0.04778 0.04984 1.78251 D1 2.36372 0.00595 0.00000 0.08720 0.08700 2.45072 D2 0.03080 -0.00010 0.00000 -0.00372 -0.00398 0.02682 D3 -1.75854 0.00478 0.00000 0.09216 0.09215 -1.66639 D4 -0.07628 -0.00002 0.00000 0.00304 0.00307 -0.07322 D5 -2.40920 -0.00606 0.00000 -0.08788 -0.08791 -2.49712 D6 2.08464 -0.00119 0.00000 0.00801 0.00822 2.09286 D7 -1.32254 0.00188 0.00000 0.00963 0.00963 -1.31291 D8 2.62772 -0.00416 0.00000 -0.08129 -0.08135 2.54637 D9 0.83838 0.00071 0.00000 0.01459 0.01478 0.85317 D10 -1.72157 0.00140 0.00000 0.01051 0.01037 -1.71120 D11 2.22870 -0.00465 0.00000 -0.08040 -0.08061 2.14808 D12 0.43936 0.00023 0.00000 0.01548 0.01552 0.45488 D13 -2.18602 0.00150 0.00000 0.00923 0.00917 -2.17684 D14 1.76425 -0.00454 0.00000 -0.08169 -0.08181 1.68244 D15 -0.02509 0.00034 0.00000 0.01420 0.01433 -0.01076 D16 2.21011 0.00056 0.00000 -0.00394 -0.00423 2.20588 D17 -1.56529 -0.00423 0.00000 -0.08972 -0.08989 -1.65518 D18 -2.29701 -0.00053 0.00000 -0.00159 -0.00149 -2.29850 D19 2.58240 0.00133 0.00000 0.00707 0.00668 2.58908 D20 -2.99294 -0.00528 0.00000 -0.09200 -0.09038 -3.08332 D21 2.82589 -0.00541 0.00000 -0.08070 -0.07913 2.74676 D22 -2.99197 -0.00470 0.00000 -0.07716 -0.07569 -3.06765 D23 -2.89364 -0.00552 0.00000 -0.10650 -0.10070 -2.99434 D24 -0.78689 -0.00071 0.00000 -0.02267 -0.02321 -0.81010 D25 -2.22847 -0.00126 0.00000 -0.02425 -0.02490 -2.25338 D26 -2.80160 -0.00148 0.00000 -0.02261 -0.02301 -2.82462 D27 2.24399 0.00180 0.00000 0.03076 0.02921 2.27320 D28 1.07710 0.00534 0.00000 0.12105 0.11827 1.19537 D29 -0.31554 0.00042 0.00000 0.01359 0.01217 -0.30337 D30 -1.32887 0.00101 0.00000 0.01730 0.01759 -1.31128 D31 -2.49575 0.00456 0.00000 0.10759 0.10665 -2.38910 D32 2.39479 -0.00037 0.00000 0.00013 0.00055 2.39534 D33 -2.03677 0.00225 0.00000 0.02859 0.02880 -2.00797 D34 3.07953 0.00580 0.00000 0.11888 0.11786 -3.08580 D35 1.68689 0.00087 0.00000 0.01142 0.01176 1.69865 D36 -2.55665 0.00121 0.00000 0.01974 0.01994 -2.53671 D37 2.55965 0.00475 0.00000 0.11003 0.10900 2.66864 D38 1.16701 -0.00017 0.00000 0.00257 0.00290 1.16990 D39 -3.08970 0.00087 0.00000 0.01762 0.01794 -3.07176 D40 2.02660 0.00442 0.00000 0.10790 0.10700 2.13360 D41 0.63396 -0.00051 0.00000 0.00045 0.00090 0.63486 D42 2.07698 -0.00038 0.00000 -0.00980 -0.00969 2.06729 D43 -0.18388 0.00041 0.00000 0.00856 0.00784 -0.17604 D44 -2.48854 0.00329 0.00000 0.05963 0.05788 -2.43065 D45 1.53379 0.00408 0.00000 0.07799 0.07542 1.60920 D46 -1.61738 0.00052 0.00000 -0.00535 -0.00578 -1.62316 D47 2.40494 0.00131 0.00000 0.01302 0.01175 2.41670 D48 0.37978 0.00553 0.00000 0.10384 0.10571 0.48549 D49 -1.03983 0.00120 0.00000 0.00363 0.00338 -1.03645 D50 2.07576 -0.00158 0.00000 -0.02258 -0.02167 2.05409 D51 -0.19338 0.00545 0.00000 0.07986 0.07962 -0.11375 D52 -2.64004 -0.00354 0.00000 -0.03199 -0.03204 -2.67208 D53 -1.04382 -0.00099 0.00000 -0.00131 -0.00027 -1.04409 D54 2.97023 0.00604 0.00000 0.10112 0.10103 3.07126 D55 0.52357 -0.00295 0.00000 -0.01072 -0.01063 0.51293 D56 -0.36541 -0.00002 0.00000 0.00772 0.00779 -0.35762 D57 -1.12486 -0.00021 0.00000 0.01133 0.01114 -1.11372 D58 2.08316 -0.00171 0.00000 -0.03266 -0.03358 2.04958 D59 0.72108 0.00124 0.00000 0.01665 0.01668 0.73776 D60 -0.03838 0.00105 0.00000 0.02027 0.02003 -0.01835 D61 -3.11354 -0.00045 0.00000 -0.02372 -0.02468 -3.13823 D62 -2.39889 0.00183 0.00000 0.03772 0.03807 -2.36081 D63 3.12484 0.00165 0.00000 0.04134 0.04143 -3.11692 D64 0.04968 0.00014 0.00000 -0.00265 -0.00329 0.04639 D65 1.54982 0.00046 0.00000 -0.00785 -0.00802 1.54180 D66 -2.66294 -0.00497 0.00000 -0.11410 -0.11571 -2.77866 D67 -0.41327 0.00144 0.00000 -0.01264 -0.01270 -0.42597 D68 -1.66274 0.00204 0.00000 0.03955 0.03990 -1.62284 D69 0.40769 -0.00339 0.00000 -0.06670 -0.06779 0.33989 D70 2.65736 0.00303 0.00000 0.03475 0.03522 2.69258 Item Value Threshold Converged? Maximum Force 0.006064 0.000015 NO RMS Force 0.002503 0.000010 NO Maximum Displacement 0.161211 0.000060 NO RMS Displacement 0.027693 0.000040 NO Predicted change in Energy=-1.480667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476177 1.083691 0.854984 2 6 0 -0.260512 0.791039 0.278951 3 1 0 -2.159248 0.303124 1.220012 4 1 0 -2.053821 1.942891 0.476111 5 1 0 0.052882 1.395205 -0.594206 6 1 0 0.107970 -0.231390 0.117973 7 6 0 -0.483327 3.334826 2.045337 8 6 0 -1.267941 2.357817 2.612596 9 1 0 -0.847981 4.373213 2.007160 10 1 0 -2.212589 2.564966 3.132575 11 1 0 -0.819271 1.453722 3.065137 12 6 0 0.763737 3.031906 1.460385 13 6 0 1.221616 1.736465 1.472572 14 1 0 1.334984 3.867115 1.029985 15 1 0 2.241463 1.352460 1.361409 16 1 0 0.812224 1.084655 2.283663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376699 0.000000 3 H 1.099598 2.174593 0.000000 4 H 1.102471 2.140465 1.803701 0.000000 5 H 2.129604 1.107085 3.062278 2.425641 0.000000 6 H 2.186812 1.098660 2.576912 3.086924 1.776526 7 C 2.733185 3.104935 3.561052 2.620383 3.319162 8 C 2.180816 2.985901 2.637325 2.313945 3.599274 9 H 3.541623 4.020422 4.347947 3.115225 4.055513 10 H 2.814942 3.885948 2.962545 2.732945 4.515484 11 H 2.335214 2.917909 2.554193 2.909718 3.762295 12 C 3.029731 2.732463 4.005980 3.177009 2.721295 13 C 2.843522 2.124916 3.680828 3.429874 2.398744 14 H 3.959886 3.545688 4.994777 3.936167 3.223681 15 H 3.761588 2.783305 4.526296 4.425135 2.935327 16 H 2.697759 2.292562 3.251429 3.495429 2.992520 6 7 8 9 10 6 H 0.000000 7 C 4.096616 0.000000 8 C 3.849710 1.375481 0.000000 9 H 5.068061 1.101216 2.145866 0.000000 10 H 4.721485 2.182914 1.098020 2.529520 0.000000 11 H 3.519255 2.165964 1.106113 3.105409 1.783465 12 C 3.589038 1.410355 2.430989 2.166958 3.445689 13 C 2.635830 2.406169 2.807780 3.394327 3.903304 14 H 4.374365 2.149541 3.399685 2.444656 4.324552 15 H 2.933684 3.438315 3.859032 4.368822 4.944267 16 H 2.630240 2.607397 2.460940 3.694232 3.472962 11 12 13 14 15 11 H 0.000000 12 C 2.751692 0.000000 13 C 2.604117 1.374033 0.000000 14 H 3.821926 1.099609 2.179083 0.000000 15 H 3.504430 2.239198 1.095402 2.693517 0.000000 16 H 1.846263 2.114692 1.118180 3.096299 1.721916 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 1.309737 -0.935179 -0.222740 2 6 0 1.614339 0.407355 -0.233767 3 1 0 1.894798 -1.668196 0.351285 4 1 0 0.918623 -1.401778 -1.141846 5 1 0 1.518146 0.948003 -1.195059 6 1 0 2.468323 0.843606 0.302376 7 6 0 -1.374237 -0.429505 -0.327055 8 6 0 -0.714587 -1.313305 0.494961 9 1 0 -2.136339 -0.802527 -1.029004 10 1 0 -0.973037 -2.377669 0.572285 11 1 0 -0.299921 -0.990211 1.468176 12 6 0 -1.062701 0.946002 -0.332116 13 6 0 -0.093704 1.424885 0.516226 14 1 0 -1.635740 1.590282 -1.014516 15 1 0 0.078236 2.443736 0.879932 16 1 0 0.093829 0.813239 1.433312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4403891 3.7155660 2.4175220 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7692859212 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.138306805702 A.U. after 13 cycles Convg = 0.4065D-08 -V/T = 1.0065 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.64D-01 Max=3.98D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.02D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.50D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.22D-03 Max=1.07D-02 LinEq1: Iter= 4 NonCon= 51 RMS=3.40D-04 Max=3.07D-03 LinEq1: Iter= 5 NonCon= 51 RMS=6.46D-05 Max=5.60D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.28D-05 Max=1.30D-04 LinEq1: Iter= 7 NonCon= 50 RMS=1.73D-06 Max=1.03D-05 LinEq1: Iter= 8 NonCon= 19 RMS=2.13D-07 Max=1.51D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.56D-08 Max=1.01D-07 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=1.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 61.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.014632922 -0.000568157 -0.014957819 2 6 -0.004162294 0.003787039 -0.022652851 3 1 0.008130428 -0.000483837 0.012045154 4 1 0.001445280 0.002871841 -0.000764658 5 1 0.002965139 0.006048405 0.004456388 6 1 0.003699285 -0.001617669 0.017163837 7 6 -0.000588612 -0.000749207 0.000165297 8 6 0.009406342 -0.006011995 0.016530906 9 1 -0.000977261 -0.000428304 -0.003690819 10 1 -0.005879137 0.004114290 -0.011698381 11 1 0.000377477 -0.001367487 -0.003356941 12 6 0.002366743 0.005433259 0.005657553 13 6 -0.002156800 -0.015315024 0.033792585 14 1 0.000476585 -0.002848131 -0.005093282 15 1 0.001547910 0.009130457 -0.024289107 16 1 -0.002018164 -0.001995480 -0.003307862 ------------------------------------------------------------------- Cartesian Forces: Max 0.033792585 RMS 0.009545901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004854495 RMS 0.001905723 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05032 0.00087 0.00217 0.00412 0.00553 Eigenvalues --- 0.00693 0.00726 0.00914 0.01032 0.01249 Eigenvalues --- 0.01326 0.01416 0.01479 0.01588 0.01671 Eigenvalues --- 0.01800 0.02035 0.02346 0.02784 0.03144 Eigenvalues --- 0.03305 0.03994 0.04286 0.04600 0.06577 Eigenvalues --- 0.07824 0.08674 0.10219 0.23476 0.23555 Eigenvalues --- 0.26976 0.28134 0.29326 0.33815 0.35420 Eigenvalues --- 0.35815 0.36146 0.36673 0.37802 0.47885 Eigenvalues --- 0.49327 0.53288 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39505 0.33888 0.23559 0.20576 0.19522 D55 R11 A58 D29 A42 1 -0.19130 0.17758 -0.15054 0.14958 -0.14767 RFO step: Lambda0=4.748312510D-05 Lambda=-1.87596466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02775052 RMS(Int)= 0.00219930 Iteration 2 RMS(Cart)= 0.00139816 RMS(Int)= 0.00106075 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00106072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60158 0.00104 0.00000 0.00456 0.00456 2.60614 R2 2.07794 -0.00007 0.00000 -0.00141 -0.00080 2.07714 R3 2.08337 0.00031 0.00000 -0.00177 -0.00216 2.08121 R4 5.16497 0.00015 0.00000 -0.00598 -0.00623 5.15874 R5 4.12115 0.00002 0.00000 -0.01586 -0.01556 4.10558 R6 4.41291 -0.00022 0.00000 0.01273 0.01303 4.42594 R7 5.72536 0.00203 0.00000 0.02223 0.02165 5.74701 R8 5.37348 0.00152 0.00000 0.01242 0.01297 5.38645 R9 2.09209 0.00015 0.00000 -0.00429 -0.00438 2.08771 R10 2.07617 0.00023 0.00000 -0.00022 -0.00022 2.07595 R11 5.16361 -0.00103 0.00000 -0.03526 -0.03581 5.12780 R12 4.01551 -0.00090 0.00000 -0.02768 -0.02719 3.98832 R13 4.33232 -0.00160 0.00000 0.00425 0.00477 4.33708 R14 4.98382 -0.00191 0.00000 -0.06711 -0.06760 4.91622 R15 4.95181 -0.00031 0.00000 0.03011 0.03013 4.98194 R16 4.37272 0.00023 0.00000 0.00653 0.00695 4.37967 R17 4.53297 -0.00184 0.00000 -0.02447 -0.02452 4.50845 R18 2.59928 0.00076 0.00000 0.00412 0.00403 2.60331 R19 2.08100 0.00005 0.00000 -0.00004 -0.00004 2.08096 R20 2.66518 0.00065 0.00000 -0.00431 -0.00505 2.66014 R21 2.07496 0.00029 0.00000 0.00001 0.00001 2.07497 R22 2.09025 0.00006 0.00000 -0.00494 -0.00505 2.08520 R23 2.59655 0.00101 0.00000 0.00407 0.00425 2.60080 R24 2.07796 0.00008 0.00000 -0.00075 -0.00075 2.07721 R25 2.07001 0.00071 0.00000 -0.00004 -0.00004 2.06997 R26 2.11305 -0.00102 0.00000 -0.00897 -0.00890 2.10415 A1 2.13713 -0.00065 0.00000 -0.01036 -0.01288 2.12425 A2 2.07664 -0.00020 0.00000 0.00348 0.00356 2.08020 A3 1.60735 -0.00115 0.00000 -0.02390 -0.02403 1.58332 A4 1.95746 -0.00120 0.00000 -0.02079 -0.02091 1.93654 A5 1.75310 -0.00093 0.00000 -0.00785 -0.00778 1.74532 A6 1.91966 0.00260 0.00000 0.03860 0.03932 1.95898 A7 2.29929 -0.00086 0.00000 -0.02685 -0.02848 2.27081 A8 1.54384 -0.00219 0.00000 -0.05724 -0.05736 1.48648 A9 2.58563 -0.00242 0.00000 -0.06303 -0.06423 2.52140 A10 2.31887 -0.00316 0.00000 -0.07177 -0.07238 2.24649 A11 1.92746 0.00008 0.00000 0.00681 0.00665 1.93411 A12 1.52567 -0.00005 0.00000 0.02278 0.02273 1.54841 A13 1.97451 0.00010 0.00000 0.02283 0.02279 1.99730 A14 0.86992 0.00032 0.00000 0.00302 0.00299 0.87290 A15 0.89142 -0.00008 0.00000 -0.00277 -0.00279 0.88863 A16 0.91811 -0.00008 0.00000 -0.00357 -0.00364 0.91446 A17 1.15954 -0.00041 0.00000 -0.00550 -0.00545 1.15409 A18 1.04837 0.00002 0.00000 0.00008 0.00011 1.04848 A19 1.03698 -0.00043 0.00000 -0.00089 -0.00068 1.03630 A20 2.05326 0.00010 0.00000 0.00836 0.00848 2.06175 A21 2.15951 -0.00073 0.00000 -0.01489 -0.01752 2.14199 A22 1.59088 0.00055 0.00000 0.01550 0.01585 1.60673 A23 1.87272 0.00276 0.00000 0.04773 0.04824 1.92096 A24 1.35651 -0.00128 0.00000 -0.00599 -0.00610 1.35041 A25 2.07981 -0.00068 0.00000 -0.00074 -0.00112 2.07870 A26 2.34734 -0.00269 0.00000 -0.06530 -0.06588 2.28146 A27 1.83633 -0.00318 0.00000 -0.07400 -0.07438 1.76195 A28 1.66130 -0.00358 0.00000 -0.08747 -0.08831 1.57298 A29 0.85196 0.00045 0.00000 0.00812 0.00819 0.86015 A30 2.26692 -0.00173 0.00000 -0.03568 -0.03594 2.23098 A31 1.85632 -0.00179 0.00000 -0.03589 -0.03596 1.82037 A32 1.73907 0.00083 0.00000 0.01889 0.01874 1.75781 A33 2.08884 -0.00034 0.00000 -0.00445 -0.00468 2.08416 A34 2.12101 -0.00011 0.00000 -0.00078 -0.00063 2.12039 A35 2.07253 0.00043 0.00000 0.00426 0.00402 2.07655 A36 1.99296 -0.00347 0.00000 -0.07068 -0.07252 1.92044 A37 0.73472 0.00099 0.00000 0.01783 0.01787 0.75260 A38 2.12751 0.00017 0.00000 0.01301 0.01208 2.13960 A39 1.67728 -0.00190 0.00000 -0.04125 -0.03959 1.63769 A40 1.28317 -0.00129 0.00000 -0.01741 -0.01766 1.26551 A41 1.75065 -0.00455 0.00000 -0.09674 -0.09780 1.65285 A42 1.94867 -0.00008 0.00000 0.01205 0.01174 1.96042 A43 2.15561 -0.00145 0.00000 -0.02149 -0.02407 2.13155 A44 2.11521 0.00057 0.00000 0.01168 0.01179 2.12700 A45 1.88538 0.00325 0.00000 0.04480 0.04508 1.93047 A46 2.48861 -0.00112 0.00000 -0.03191 -0.03251 2.45610 A47 1.59482 -0.00059 0.00000 -0.01041 -0.01044 1.58438 A48 2.27627 -0.00118 0.00000 -0.03603 -0.03685 2.23943 A49 2.08688 -0.00079 0.00000 -0.00714 -0.00668 2.08019 A50 2.04716 0.00056 0.00000 0.01272 0.01259 2.05975 A51 2.14893 0.00026 0.00000 -0.00459 -0.00605 2.14288 A52 0.82023 0.00016 0.00000 0.00199 0.00190 0.82213 A53 2.46673 -0.00124 0.00000 -0.04681 -0.04913 2.41760 A54 1.24123 -0.00045 0.00000 0.01402 0.01438 1.25561 A55 2.02240 -0.00169 0.00000 -0.05867 -0.05939 1.96301 A56 1.53491 -0.00107 0.00000 -0.01148 -0.01181 1.52311 A57 1.89263 -0.00249 0.00000 -0.08264 -0.08420 1.80843 A58 1.94300 0.00003 0.00000 0.01818 0.01832 1.96132 A59 2.26511 -0.00085 0.00000 -0.01032 -0.01703 2.24808 A60 2.01973 0.00069 0.00000 0.01495 0.01504 2.03477 A61 1.78251 0.00254 0.00000 0.04905 0.05225 1.83475 D1 2.45072 0.00427 0.00000 0.08050 0.08018 2.53089 D2 0.02682 -0.00018 0.00000 -0.00381 -0.00402 0.02280 D3 -1.66639 0.00385 0.00000 0.09280 0.09269 -1.57370 D4 -0.07322 0.00014 0.00000 0.00829 0.00823 -0.06499 D5 -2.49712 -0.00431 0.00000 -0.07602 -0.07597 -2.57309 D6 2.09286 -0.00028 0.00000 0.02059 0.02074 2.11360 D7 -1.31291 0.00104 0.00000 0.00260 0.00257 -1.31034 D8 2.54637 -0.00341 0.00000 -0.08171 -0.08163 2.46474 D9 0.85317 0.00061 0.00000 0.01490 0.01508 0.86824 D10 -1.71120 0.00086 0.00000 0.00554 0.00540 -1.70581 D11 2.14808 -0.00359 0.00000 -0.07877 -0.07880 2.06928 D12 0.45488 0.00044 0.00000 0.01784 0.01790 0.47278 D13 -2.17684 0.00085 0.00000 0.00370 0.00376 -2.17308 D14 1.68244 -0.00360 0.00000 -0.08061 -0.08043 1.60201 D15 -0.01076 0.00043 0.00000 0.01600 0.01627 0.00551 D16 2.20588 0.00002 0.00000 -0.01463 -0.01492 2.19096 D17 -1.65518 -0.00362 0.00000 -0.09460 -0.09387 -1.74906 D18 -2.29850 -0.00027 0.00000 -0.00496 -0.00507 -2.30358 D19 2.58908 0.00051 0.00000 -0.00360 -0.00405 2.58503 D20 -3.08332 -0.00380 0.00000 -0.07757 -0.07635 3.12352 D21 2.74676 -0.00360 0.00000 -0.06297 -0.06193 2.68483 D22 -3.06765 -0.00328 0.00000 -0.06167 -0.06061 -3.12827 D23 -2.99434 -0.00388 0.00000 -0.08851 -0.08369 -3.07803 D24 -0.81010 -0.00092 0.00000 -0.02820 -0.02830 -0.83840 D25 -2.25338 -0.00102 0.00000 -0.02426 -0.02451 -2.27789 D26 -2.82462 -0.00104 0.00000 -0.02132 -0.02138 -2.84599 D27 2.27320 0.00126 0.00000 0.03001 0.02873 2.30192 D28 1.19537 0.00468 0.00000 0.13998 0.13708 1.33245 D29 -0.30337 0.00050 0.00000 0.02046 0.01949 -0.28389 D30 -1.31128 0.00066 0.00000 0.01364 0.01387 -1.29740 D31 -2.38910 0.00408 0.00000 0.12361 0.12222 -2.26688 D32 2.39534 -0.00010 0.00000 0.00410 0.00463 2.39997 D33 -2.00797 0.00144 0.00000 0.02269 0.02283 -1.98514 D34 -3.08580 0.00485 0.00000 0.13267 0.13118 -2.95462 D35 1.69865 0.00067 0.00000 0.01315 0.01359 1.71224 D36 -2.53671 0.00090 0.00000 0.01752 0.01767 -2.51904 D37 2.66864 0.00432 0.00000 0.12750 0.12602 2.79467 D38 1.16990 0.00014 0.00000 0.00798 0.00843 1.17834 D39 -3.07176 0.00075 0.00000 0.01759 0.01788 -3.05388 D40 2.13360 0.00417 0.00000 0.12756 0.12623 2.25983 D41 0.63486 -0.00001 0.00000 0.00804 0.00864 0.64350 D42 2.06729 -0.00026 0.00000 -0.00880 -0.00867 2.05862 D43 -0.17604 0.00038 0.00000 0.00930 0.00857 -0.16746 D44 -2.43065 0.00240 0.00000 0.05295 0.05133 -2.37932 D45 1.60920 0.00305 0.00000 0.07105 0.06858 1.67778 D46 -1.62316 -0.00004 0.00000 -0.01332 -0.01391 -1.63706 D47 2.41670 0.00061 0.00000 0.00477 0.00334 2.42004 D48 0.48549 0.00454 0.00000 0.11400 0.11624 0.60173 D49 -1.03645 0.00037 0.00000 -0.00678 -0.00680 -1.04325 D50 2.05409 -0.00096 0.00000 -0.01596 -0.01524 2.03885 D51 -0.11375 0.00381 0.00000 0.06402 0.06381 -0.04994 D52 -2.67208 -0.00221 0.00000 -0.02401 -0.02409 -2.69617 D53 -1.04409 -0.00026 0.00000 0.01050 0.01145 -1.03264 D54 3.07126 0.00451 0.00000 0.09048 0.09049 -3.12143 D55 0.51293 -0.00151 0.00000 0.00245 0.00260 0.51553 D56 -0.35762 0.00014 0.00000 0.01048 0.01058 -0.34704 D57 -1.11372 0.00007 0.00000 0.01292 0.01280 -1.10093 D58 2.04958 -0.00150 0.00000 -0.03617 -0.03706 2.01252 D59 0.73776 0.00086 0.00000 0.01315 0.01324 0.75099 D60 -0.01835 0.00079 0.00000 0.01559 0.01546 -0.00289 D61 -3.13823 -0.00078 0.00000 -0.03349 -0.03440 3.11056 D62 -2.36081 0.00158 0.00000 0.03958 0.04002 -2.32079 D63 -3.11692 0.00151 0.00000 0.04202 0.04224 -3.07468 D64 0.04639 -0.00006 0.00000 -0.00706 -0.00762 0.03877 D65 1.54180 0.00000 0.00000 -0.00785 -0.00795 1.53385 D66 -2.77866 -0.00453 0.00000 -0.13163 -0.13268 -2.91133 D67 -0.42597 0.00039 0.00000 -0.02486 -0.02498 -0.45095 D68 -1.62284 0.00166 0.00000 0.04446 0.04464 -1.57819 D69 0.33989 -0.00286 0.00000 -0.07932 -0.08008 0.25981 D70 2.69258 0.00206 0.00000 0.02744 0.02761 2.72019 Item Value Threshold Converged? Maximum Force 0.004854 0.000015 NO RMS Force 0.001906 0.000010 NO Maximum Displacement 0.170232 0.000060 NO RMS Displacement 0.028159 0.000040 NO Predicted change in Energy=-1.138649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488376 1.094773 0.853694 2 6 0 -0.263234 0.824855 0.280878 3 1 0 -2.122910 0.296398 1.263753 4 1 0 -2.078695 1.947211 0.482484 5 1 0 0.056922 1.440735 -0.578600 6 1 0 0.135259 -0.194221 0.183477 7 6 0 -0.473654 3.326415 2.054699 8 6 0 -1.263719 2.346773 2.614981 9 1 0 -0.853493 4.358208 1.993412 10 1 0 -2.248451 2.567301 3.047800 11 1 0 -0.831246 1.441722 3.074791 12 6 0 0.776401 3.024741 1.482048 13 6 0 1.219415 1.721713 1.485755 14 1 0 1.346325 3.845759 1.024465 15 1 0 2.222368 1.337047 1.271326 16 1 0 0.821095 1.062275 2.289680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379112 0.000000 3 H 1.099174 2.168802 0.000000 4 H 1.101329 2.143882 1.826888 0.000000 5 H 2.135206 1.104767 3.074969 2.437884 0.000000 6 H 2.178735 1.098544 2.550888 3.094629 1.805541 7 C 2.729890 3.073844 3.539300 2.636327 3.282005 8 C 2.172580 2.960615 2.601550 2.317623 3.572668 9 H 3.514547 3.970613 4.317652 3.097891 3.994465 10 H 2.749573 3.825319 2.890603 2.644650 4.442372 11 H 2.342108 2.917039 2.502004 2.920909 3.759802 12 C 3.041188 2.713512 3.987169 3.211195 2.696849 13 C 2.850384 2.110529 3.640322 3.454698 2.385771 14 H 3.953811 3.502780 4.968985 3.953352 3.164889 15 H 3.742023 2.724251 4.468159 4.415169 2.849936 16 H 2.719700 2.295086 3.210336 3.529568 2.992360 6 7 8 9 10 6 H 0.000000 7 C 4.033252 0.000000 8 C 3.784970 1.377613 0.000000 9 H 4.997810 1.101196 2.144879 0.000000 10 H 4.638149 2.170809 1.098026 2.502996 0.000000 11 H 3.459789 2.172677 1.103438 3.110589 1.810007 12 C 3.529740 1.407684 2.430076 2.167068 3.436650 13 C 2.557758 2.401092 2.798537 3.392015 3.896293 14 H 4.300626 2.154860 3.404267 2.457776 4.318652 15 H 2.807886 3.440899 3.870111 4.371470 4.965643 16 H 2.546614 2.618762 2.470264 3.708799 3.501708 11 12 13 14 15 11 H 0.000000 12 C 2.761759 0.000000 13 C 2.609337 1.376283 0.000000 14 H 3.837323 1.099211 2.177261 0.000000 15 H 3.547957 2.232383 1.095382 2.668713 0.000000 16 H 1.868317 2.122625 1.113469 3.102325 1.753884 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 1.341192 -0.899274 -0.228382 2 6 0 1.574424 0.459750 -0.252991 3 1 0 1.930224 -1.575140 0.407566 4 1 0 0.974803 -1.397901 -1.139456 5 1 0 1.443541 0.993413 -1.211419 6 1 0 2.367250 0.937096 0.338926 7 6 0 -1.353703 -0.473109 -0.319065 8 6 0 -0.658091 -1.331406 0.503899 9 1 0 -2.078415 -0.883299 -1.039598 10 1 0 -0.834070 -2.415230 0.499811 11 1 0 -0.257847 -1.006610 1.479547 12 6 0 -1.100368 0.911591 -0.319890 13 6 0 -0.138042 1.418317 0.523503 14 1 0 -1.667979 1.539892 -1.020834 15 1 0 0.054110 2.461236 0.797837 16 1 0 0.075906 0.831334 1.445181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4317138 3.7641883 2.4391081 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9961419457 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.127009661873 A.U. after 13 cycles Convg = 0.9077D-08 -V/T = 1.0059 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.62D-01 Max=3.96D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.93D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=6.07D-03 Max=2.79D-02 LinEq1: Iter= 3 NonCon= 51 RMS=1.07D-03 Max=1.00D-02 LinEq1: Iter= 4 NonCon= 51 RMS=2.71D-04 Max=2.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=5.58D-05 Max=5.48D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.18D-05 Max=1.29D-04 LinEq1: Iter= 7 NonCon= 50 RMS=1.66D-06 Max=9.70D-06 LinEq1: Iter= 8 NonCon= 16 RMS=2.03D-07 Max=1.54D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.38D-08 Max=9.13D-08 LinEq1: Iter= 10 NonCon= 0 RMS=3.49D-09 Max=1.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008710761 0.000198442 -0.010695663 2 6 -0.003533787 0.002453257 -0.016472191 3 1 0.005934699 0.001069839 0.008997061 4 1 -0.000061301 0.001000629 -0.001377227 5 1 0.001934156 0.003549741 0.002540631 6 1 0.002599342 -0.000388037 0.012057263 7 6 -0.000263074 -0.000498759 0.001370909 8 6 0.004826013 -0.003524358 0.009601044 9 1 -0.000322738 -0.000242731 -0.003042956 10 1 -0.003175646 0.002144526 -0.007760909 11 1 0.000136680 -0.000407179 -0.001376508 12 6 0.001333489 0.003217076 0.004602834 13 6 -0.000528206 -0.013112166 0.025179396 14 1 0.000378130 -0.002208938 -0.003674901 15 1 -0.000263884 0.008660738 -0.018540867 16 1 -0.000283113 -0.001912078 -0.001407915 ------------------------------------------------------------------- Cartesian Forces: Max 0.025179396 RMS 0.006883806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003924384 RMS 0.001394529 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04980 0.00103 0.00372 0.00486 0.00619 Eigenvalues --- 0.00743 0.00772 0.00956 0.01067 0.01292 Eigenvalues --- 0.01344 0.01463 0.01498 0.01608 0.01670 Eigenvalues --- 0.01902 0.02118 0.02447 0.02816 0.03168 Eigenvalues --- 0.03234 0.04011 0.04137 0.04505 0.06583 Eigenvalues --- 0.07668 0.08617 0.10220 0.23667 0.23948 Eigenvalues --- 0.27337 0.28198 0.29601 0.33920 0.35398 Eigenvalues --- 0.35872 0.36196 0.36713 0.37840 0.47669 Eigenvalues --- 0.48939 0.53525 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 0.39401 0.34113 0.22697 0.21124 0.19760 D55 R11 A58 D52 A42 1 -0.19222 0.17066 -0.14982 -0.14805 -0.14523 RFO step: Lambda0=2.952510275D-05 Lambda=-1.31176744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.02727108 RMS(Int)= 0.00232686 Iteration 2 RMS(Cart)= 0.00143454 RMS(Int)= 0.00105047 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00105044 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60614 0.00049 0.00000 0.00288 0.00294 2.60908 R2 2.07714 -0.00012 0.00000 -0.00063 0.00001 2.07714 R3 2.08121 0.00017 0.00000 -0.00163 -0.00181 2.07940 R4 5.15874 0.00000 0.00000 -0.00556 -0.00583 5.15291 R5 4.10558 0.00001 0.00000 -0.01648 -0.01630 4.08928 R6 4.42594 0.00022 0.00000 0.01874 0.01900 4.44494 R7 5.74701 0.00108 0.00000 0.00996 0.00926 5.75627 R8 5.38645 0.00101 0.00000 0.00817 0.00904 5.39548 R9 2.08771 0.00003 0.00000 -0.00373 -0.00378 2.08392 R10 2.07595 0.00023 0.00000 0.00081 0.00081 2.07676 R11 5.12780 -0.00084 0.00000 -0.02959 -0.03005 5.09774 R12 3.98832 -0.00047 0.00000 -0.01972 -0.01918 3.96914 R13 4.33708 -0.00033 0.00000 0.02993 0.03036 4.36745 R14 4.91622 -0.00180 0.00000 -0.08064 -0.08133 4.83489 R15 4.98194 0.00035 0.00000 0.04869 0.04857 5.03050 R16 4.37967 0.00030 0.00000 0.01611 0.01641 4.39608 R17 4.50845 -0.00095 0.00000 -0.00646 -0.00650 4.50195 R18 2.60331 0.00035 0.00000 0.00301 0.00269 2.60600 R19 2.08096 0.00005 0.00000 0.00019 0.00019 2.08115 R20 2.66014 0.00051 0.00000 -0.00491 -0.00574 2.65440 R21 2.07497 0.00022 0.00000 0.00040 0.00040 2.07537 R22 2.08520 0.00001 0.00000 -0.00342 -0.00347 2.08172 R23 2.60080 0.00048 0.00000 0.00357 0.00424 2.60504 R24 2.07721 0.00008 0.00000 0.00012 0.00012 2.07733 R25 2.06997 0.00035 0.00000 0.00044 0.00044 2.07041 R26 2.10415 -0.00052 0.00000 -0.00787 -0.00771 2.09644 A1 2.12425 -0.00055 0.00000 -0.01138 -0.01330 2.11094 A2 2.08020 0.00006 0.00000 0.00737 0.00754 2.08774 A3 1.58332 -0.00069 0.00000 -0.01665 -0.01672 1.56660 A4 1.93654 -0.00064 0.00000 -0.01236 -0.01253 1.92401 A5 1.74532 -0.00036 0.00000 -0.00182 -0.00185 1.74347 A6 1.95898 0.00152 0.00000 0.02731 0.02785 1.98683 A7 2.27081 -0.00093 0.00000 -0.03707 -0.03852 2.23229 A8 1.48648 -0.00178 0.00000 -0.05951 -0.05956 1.42692 A9 2.52140 -0.00197 0.00000 -0.06656 -0.06727 2.45413 A10 2.24649 -0.00231 0.00000 -0.06894 -0.06940 2.17709 A11 1.93411 0.00005 0.00000 0.01113 0.01090 1.94501 A12 1.54841 0.00036 0.00000 0.03115 0.03114 1.57955 A13 1.99730 0.00042 0.00000 0.03104 0.03113 2.02843 A14 0.87290 0.00016 0.00000 0.00084 0.00080 0.87370 A15 0.88863 0.00000 0.00000 -0.00073 -0.00063 0.88800 A16 0.91446 -0.00001 0.00000 -0.00198 -0.00213 0.91233 A17 1.15409 -0.00013 0.00000 -0.00130 -0.00125 1.15284 A18 1.04848 0.00006 0.00000 -0.00042 -0.00045 1.04803 A19 1.03630 -0.00008 0.00000 0.00160 0.00178 1.03808 A20 2.06175 0.00022 0.00000 0.00981 0.00974 2.07149 A21 2.14199 -0.00058 0.00000 -0.01464 -0.01658 2.12540 A22 1.60673 0.00051 0.00000 0.01703 0.01751 1.62423 A23 1.92096 0.00172 0.00000 0.03753 0.03788 1.95884 A24 1.35041 -0.00060 0.00000 0.00389 0.00383 1.35424 A25 2.07870 -0.00038 0.00000 0.00240 0.00186 2.08055 A26 2.28146 -0.00208 0.00000 -0.06129 -0.06190 2.21956 A27 1.76195 -0.00238 0.00000 -0.06852 -0.06903 1.69293 A28 1.57298 -0.00279 0.00000 -0.08464 -0.08536 1.48762 A29 0.86015 0.00029 0.00000 0.00693 0.00698 0.86713 A30 2.23098 -0.00119 0.00000 -0.03058 -0.03078 2.20020 A31 1.82037 -0.00123 0.00000 -0.03025 -0.03017 1.79020 A32 1.75781 0.00054 0.00000 0.01359 0.01339 1.77120 A33 2.08416 -0.00022 0.00000 -0.00116 -0.00114 2.08302 A34 2.12039 -0.00003 0.00000 -0.00117 -0.00117 2.11922 A35 2.07655 0.00021 0.00000 0.00048 0.00002 2.07657 A36 1.92044 -0.00245 0.00000 -0.06007 -0.06126 1.85918 A37 0.75260 0.00062 0.00000 0.01554 0.01556 0.76816 A38 2.13960 0.00012 0.00000 0.01395 0.01309 2.15269 A39 1.63769 -0.00121 0.00000 -0.03220 -0.03082 1.60687 A40 1.26551 -0.00080 0.00000 -0.01212 -0.01227 1.25325 A41 1.65285 -0.00321 0.00000 -0.08163 -0.08221 1.57063 A42 1.96042 0.00008 0.00000 0.01375 0.01347 1.97389 A43 2.13155 -0.00096 0.00000 -0.01693 -0.01824 2.11331 A44 2.12700 0.00036 0.00000 0.00505 0.00522 2.13222 A45 1.93047 0.00187 0.00000 0.03252 0.03270 1.96317 A46 2.45610 -0.00098 0.00000 -0.03475 -0.03528 2.42081 A47 1.58438 -0.00037 0.00000 -0.00578 -0.00567 1.57871 A48 2.23943 -0.00108 0.00000 -0.03972 -0.04038 2.19905 A49 2.08019 -0.00029 0.00000 -0.00044 0.00025 2.08044 A50 2.05975 0.00039 0.00000 0.00993 0.00960 2.06935 A51 2.14288 -0.00014 0.00000 -0.01079 -0.01230 2.13058 A52 0.82213 0.00008 0.00000 0.00177 0.00163 0.82376 A53 2.41760 -0.00131 0.00000 -0.05421 -0.05746 2.36013 A54 1.25561 0.00010 0.00000 0.02763 0.02804 1.28365 A55 1.96301 -0.00157 0.00000 -0.06595 -0.06707 1.89595 A56 1.52311 -0.00061 0.00000 -0.00695 -0.00730 1.51580 A57 1.80843 -0.00234 0.00000 -0.09608 -0.09796 1.71047 A58 1.96132 0.00027 0.00000 0.02598 0.02600 1.98732 A59 2.24808 -0.00084 0.00000 -0.02450 -0.03213 2.21595 A60 2.03477 0.00054 0.00000 0.01869 0.01869 2.05346 A61 1.83475 0.00186 0.00000 0.05172 0.05573 1.89049 D1 2.53089 0.00287 0.00000 0.07158 0.07126 2.60216 D2 0.02280 -0.00017 0.00000 -0.00043 -0.00052 0.02228 D3 -1.57370 0.00285 0.00000 0.09008 0.08997 -1.48374 D4 -0.06499 0.00025 0.00000 0.01428 0.01425 -0.05074 D5 -2.57309 -0.00278 0.00000 -0.05774 -0.05754 -2.63062 D6 2.11360 0.00023 0.00000 0.03278 0.03295 2.14655 D7 -1.31034 0.00048 0.00000 -0.00497 -0.00504 -1.31538 D8 2.46474 -0.00255 0.00000 -0.07699 -0.07682 2.38792 D9 0.86824 0.00046 0.00000 0.01352 0.01367 0.88191 D10 -1.70581 0.00046 0.00000 -0.00127 -0.00140 -1.70720 D11 2.06928 -0.00258 0.00000 -0.07329 -0.07318 1.99610 D12 0.47278 0.00044 0.00000 0.01723 0.01731 0.49009 D13 -2.17308 0.00043 0.00000 -0.00239 -0.00232 -2.17540 D14 1.60201 -0.00261 0.00000 -0.07441 -0.07410 1.52790 D15 0.00551 0.00041 0.00000 0.01611 0.01638 0.02189 D16 2.19096 -0.00031 0.00000 -0.02154 -0.02186 2.16910 D17 -1.74906 -0.00277 0.00000 -0.09007 -0.08867 -1.83772 D18 -2.30358 -0.00022 0.00000 -0.00984 -0.01009 -2.31367 D19 2.58503 0.00000 0.00000 -0.01214 -0.01261 2.57242 D20 3.12352 -0.00244 0.00000 -0.05863 -0.05784 3.06567 D21 2.68483 -0.00213 0.00000 -0.04418 -0.04359 2.64124 D22 -3.12827 -0.00203 0.00000 -0.04438 -0.04370 3.11122 D23 -3.07803 -0.00245 0.00000 -0.06477 -0.06133 -3.13936 D24 -0.83840 -0.00085 0.00000 -0.02602 -0.02581 -0.86421 D25 -2.27789 -0.00072 0.00000 -0.02214 -0.02202 -2.29991 D26 -2.84599 -0.00067 0.00000 -0.01928 -0.01900 -2.86499 D27 2.30192 0.00089 0.00000 0.02987 0.02887 2.33079 D28 1.33245 0.00392 0.00000 0.15653 0.15371 1.48616 D29 -0.28389 0.00060 0.00000 0.03139 0.03083 -0.25305 D30 -1.29740 0.00039 0.00000 0.01228 0.01250 -1.28490 D31 -2.26688 0.00342 0.00000 0.13894 0.13735 -2.12954 D32 2.39997 0.00010 0.00000 0.01380 0.01447 2.41444 D33 -1.98514 0.00082 0.00000 0.01455 0.01462 -1.97052 D34 -2.95462 0.00385 0.00000 0.14121 0.13947 -2.81515 D35 1.71224 0.00053 0.00000 0.01607 0.01659 1.72882 D36 -2.51904 0.00059 0.00000 0.01241 0.01253 -2.50651 D37 2.79467 0.00362 0.00000 0.13907 0.13737 2.93203 D38 1.17834 0.00030 0.00000 0.01393 0.01449 1.19283 D39 -3.05388 0.00057 0.00000 0.01425 0.01451 -3.03937 D40 2.25983 0.00360 0.00000 0.14091 0.13935 2.39918 D41 0.64350 0.00028 0.00000 0.01578 0.01647 0.65997 D42 2.05862 -0.00017 0.00000 -0.00671 -0.00663 2.05199 D43 -0.16746 0.00031 0.00000 0.00981 0.00920 -0.15827 D44 -2.37932 0.00158 0.00000 0.04545 0.04401 -2.33531 D45 1.67778 0.00206 0.00000 0.06196 0.05983 1.73761 D46 -1.63706 -0.00036 0.00000 -0.02167 -0.02241 -1.65947 D47 2.42004 0.00013 0.00000 -0.00515 -0.00658 2.41345 D48 0.60173 0.00361 0.00000 0.12275 0.12518 0.72691 D49 -1.04325 -0.00009 0.00000 -0.01077 -0.01068 -1.05392 D50 2.03885 -0.00051 0.00000 -0.01129 -0.01082 2.02803 D51 -0.04994 0.00236 0.00000 0.04389 0.04377 -0.00618 D52 -2.69617 -0.00129 0.00000 -0.01582 -0.01597 -2.71213 D53 -1.03264 0.00020 0.00000 0.01979 0.02051 -1.01213 D54 -3.12143 0.00307 0.00000 0.07497 0.07510 -3.04634 D55 0.51553 -0.00058 0.00000 0.01526 0.01536 0.53089 D56 -0.34704 0.00022 0.00000 0.01126 0.01141 -0.33563 D57 -1.10093 0.00018 0.00000 0.01237 0.01235 -1.08857 D58 2.01252 -0.00121 0.00000 -0.03777 -0.03840 1.97412 D59 0.75099 0.00054 0.00000 0.00784 0.00799 0.75899 D60 -0.00289 0.00049 0.00000 0.00894 0.00893 0.00604 D61 3.11056 -0.00089 0.00000 -0.04119 -0.04182 3.06874 D62 -2.32079 0.00126 0.00000 0.03885 0.03926 -2.28154 D63 -3.07468 0.00122 0.00000 0.03995 0.04019 -3.03448 D64 0.03877 -0.00016 0.00000 -0.01018 -0.01056 0.02821 D65 1.53385 -0.00013 0.00000 -0.00664 -0.00676 1.52709 D66 -2.91133 -0.00380 0.00000 -0.14091 -0.14050 -3.05183 D67 -0.45095 -0.00020 0.00000 -0.03550 -0.03571 -0.48666 D68 -1.57819 0.00132 0.00000 0.04565 0.04547 -1.53272 D69 0.25981 -0.00235 0.00000 -0.08862 -0.08827 0.17154 D70 2.72019 0.00124 0.00000 0.01679 0.01652 2.73671 Item Value Threshold Converged? Maximum Force 0.003924 0.000015 NO RMS Force 0.001395 0.000010 NO Maximum Displacement 0.186807 0.000060 NO RMS Displacement 0.027689 0.000040 NO Predicted change in Energy=-8.118637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496574 1.107585 0.850602 2 6 0 -0.264446 0.853855 0.281637 3 1 0 -2.086278 0.299303 1.305704 4 1 0 -2.104038 1.947083 0.480399 5 1 0 0.063365 1.473738 -0.569467 6 1 0 0.158355 -0.159869 0.244943 7 6 0 -0.466098 3.319201 2.068114 8 6 0 -1.266950 2.338874 2.615226 9 1 0 -0.853307 4.346545 1.981618 10 1 0 -2.280635 2.567650 2.970520 11 1 0 -0.848720 1.435954 3.087815 12 6 0 0.785821 3.014447 1.508776 13 6 0 1.218405 1.705574 1.501194 14 1 0 1.354873 3.820109 1.023500 15 1 0 2.196323 1.336806 1.172472 16 1 0 0.843913 1.034850 2.301589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380666 0.000000 3 H 1.099177 2.162248 0.000000 4 H 1.100372 2.149128 1.842993 0.000000 5 H 2.141045 1.102766 3.084888 2.454365 0.000000 6 H 2.170727 1.098975 2.524764 3.100502 1.827829 7 C 2.726804 3.051244 3.510846 2.662028 3.262345 8 C 2.163954 2.942096 2.558514 2.326306 3.558155 9 H 3.490537 3.928814 4.284536 3.094415 3.949853 10 H 2.690835 3.772559 2.820423 2.572351 4.384345 11 H 2.352162 2.924868 2.449377 2.938655 3.769488 12 C 3.046087 2.697608 3.957550 3.247786 2.686042 13 C 2.855166 2.100380 3.596769 3.484104 2.382331 14 H 3.939344 3.459944 4.931251 3.970800 3.116246 15 H 3.713978 2.661243 4.408496 4.398239 2.757283 16 H 2.754729 2.311152 3.181012 3.583199 3.007464 6 7 8 9 10 6 H 0.000000 7 C 3.977162 0.000000 8 C 3.727392 1.379035 0.000000 9 H 4.934296 1.101295 2.145531 0.000000 10 H 4.562544 2.161414 1.098239 2.485892 0.000000 11 H 3.412151 2.175502 1.101600 3.113717 1.828900 12 C 3.473798 1.404647 2.427859 2.164442 3.426292 13 C 2.486313 2.400571 2.796271 3.390801 3.891706 14 H 4.228242 2.158254 3.406113 2.463978 4.310042 15 H 2.693262 3.438102 3.883290 4.360447 4.979067 16 H 2.475305 2.643652 2.500918 3.735006 3.543973 11 12 13 14 15 11 H 0.000000 12 C 2.767079 0.000000 13 C 2.619746 1.378526 0.000000 14 H 3.847260 1.099274 2.172113 0.000000 15 H 3.598702 2.217453 1.095615 2.626219 0.000000 16 H 1.908937 2.133244 1.109391 3.106809 1.787483 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 1.361412 -0.872435 -0.231513 2 6 0 1.543121 0.495747 -0.267561 3 1 0 1.936725 -1.500971 0.462855 4 1 0 1.027707 -1.400770 -1.137229 5 1 0 1.394782 1.024443 -1.223892 6 1 0 2.277844 0.999144 0.376271 7 6 0 -1.339224 -0.504340 -0.312337 8 6 0 -0.616682 -1.345636 0.507352 9 1 0 -2.030360 -0.935335 -1.053568 10 1 0 -0.723953 -2.436319 0.436402 11 1 0 -0.235286 -1.022863 1.489124 12 6 0 -1.126101 0.884036 -0.307237 13 6 0 -0.168667 1.414411 0.530832 14 1 0 -1.678255 1.503225 -1.028440 15 1 0 0.048115 2.475712 0.695201 16 1 0 0.059520 0.863032 1.466064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4216927 3.8061686 2.4561453 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1733948217 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118983141513 A.U. after 14 cycles Convg = 0.3841D-08 -V/T = 1.0056 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.84D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.74D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=9.71D-04 Max=9.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=2.19D-04 Max=1.81D-03 LinEq1: Iter= 5 NonCon= 51 RMS=4.59D-05 Max=5.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-05 Max=1.25D-04 LinEq1: Iter= 7 NonCon= 50 RMS=1.59D-06 Max=1.02D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.94D-07 Max=1.44D-06 LinEq1: Iter= 9 NonCon= 3 RMS=2.15D-08 Max=9.51D-08 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=1.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.004560743 0.000528959 -0.006681535 2 6 -0.002627217 0.001277184 -0.010648030 3 1 0.003806006 0.001853894 0.006242623 4 1 -0.000719001 -0.000192473 -0.001823554 5 1 0.001147033 0.001824110 0.001079708 6 1 0.001507140 0.000135233 0.007458573 7 6 -0.000059711 0.000017597 0.001809347 8 6 0.001774460 -0.002013678 0.004599954 9 1 0.000029050 -0.000110554 -0.002197076 10 1 -0.001482560 0.000937447 -0.004359481 11 1 0.000068954 0.000066159 -0.000297765 12 6 0.000819455 0.001390225 0.003257124 13 6 0.000388070 -0.009941732 0.016520491 14 1 0.000219685 -0.001422359 -0.002303910 15 1 -0.001092232 0.007228725 -0.012197151 16 1 0.000781611 -0.001578738 -0.000459318 ------------------------------------------------------------------- Cartesian Forces: Max 0.016520491 RMS 0.004492677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002975123 RMS 0.000935926 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04904 0.00115 0.00479 0.00583 0.00700 Eigenvalues --- 0.00794 0.00813 0.00998 0.01103 0.01329 Eigenvalues --- 0.01353 0.01496 0.01522 0.01622 0.01675 Eigenvalues --- 0.02006 0.02209 0.02532 0.02841 0.03113 Eigenvalues --- 0.03209 0.03863 0.04115 0.04480 0.06511 Eigenvalues --- 0.07429 0.08525 0.10150 0.23786 0.24266 Eigenvalues --- 0.27634 0.28252 0.29827 0.34102 0.35362 Eigenvalues --- 0.35860 0.36159 0.36713 0.37874 0.47584 Eigenvalues --- 0.48701 0.53778 Eigenvectors required to have negative eigenvalues: R12 R5 R14 R8 D67 1 -0.39014 -0.34535 -0.21783 -0.21258 -0.19897 D55 R11 D52 R17 A58 1 0.19226 -0.16265 0.15091 -0.14733 0.14669 RFO step: Lambda0=1.818515744D-05 Lambda=-7.91285003D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.02617834 RMS(Int)= 0.00217566 Iteration 2 RMS(Cart)= 0.00134515 RMS(Int)= 0.00095738 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00095734 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60908 0.00020 0.00000 0.00195 0.00214 2.61123 R2 2.07714 -0.00013 0.00000 0.00000 0.00064 2.07778 R3 2.07940 0.00008 0.00000 -0.00128 -0.00118 2.07823 R4 5.15291 -0.00002 0.00000 -0.00702 -0.00726 5.14566 R5 4.08928 0.00001 0.00000 -0.02315 -0.02298 4.06630 R6 4.44494 0.00036 0.00000 0.01913 0.01941 4.46435 R7 5.75627 0.00046 0.00000 0.00088 0.00022 5.75648 R8 5.39548 0.00069 0.00000 0.01240 0.01342 5.40890 R9 2.08392 0.00002 0.00000 -0.00280 -0.00279 2.08114 R10 2.07676 0.00021 0.00000 0.00130 0.00130 2.07806 R11 5.09774 -0.00054 0.00000 -0.01722 -0.01760 5.08014 R12 3.96914 -0.00009 0.00000 -0.00538 -0.00495 3.96419 R13 4.36745 0.00036 0.00000 0.04747 0.04776 4.41521 R14 4.83489 -0.00156 0.00000 -0.10160 -0.10248 4.73241 R15 5.03050 0.00065 0.00000 0.06754 0.06731 5.09781 R16 4.39608 0.00037 0.00000 0.03055 0.03061 4.42669 R17 4.50195 -0.00028 0.00000 0.01069 0.01068 4.51263 R18 2.60600 0.00022 0.00000 0.00257 0.00205 2.60805 R19 2.08115 0.00006 0.00000 0.00029 0.00029 2.08144 R20 2.65440 0.00049 0.00000 -0.00541 -0.00620 2.64820 R21 2.07537 0.00015 0.00000 0.00044 0.00044 2.07582 R22 2.08172 0.00000 0.00000 -0.00189 -0.00194 2.07979 R23 2.60504 0.00012 0.00000 0.00320 0.00416 2.60920 R24 2.07733 0.00009 0.00000 0.00113 0.00113 2.07846 R25 2.07041 0.00025 0.00000 0.00169 0.00169 2.07210 R26 2.09644 -0.00031 0.00000 -0.00748 -0.00719 2.08925 A1 2.11094 -0.00037 0.00000 -0.01005 -0.01129 2.09965 A2 2.08774 0.00014 0.00000 0.00779 0.00788 2.09561 A3 1.56660 -0.00031 0.00000 -0.00813 -0.00816 1.55844 A4 1.92401 -0.00022 0.00000 -0.00463 -0.00483 1.91919 A5 1.74347 -0.00004 0.00000 0.00057 0.00054 1.74401 A6 1.98683 0.00075 0.00000 0.01698 0.01745 2.00428 A7 2.23229 -0.00084 0.00000 -0.04709 -0.04816 2.18413 A8 1.42692 -0.00129 0.00000 -0.06053 -0.06062 1.36630 A9 2.45413 -0.00141 0.00000 -0.06705 -0.06737 2.38676 A10 2.17709 -0.00149 0.00000 -0.06175 -0.06200 2.11509 A11 1.94501 0.00008 0.00000 0.02204 0.02174 1.96674 A12 1.57955 0.00049 0.00000 0.03774 0.03783 1.61738 A13 2.02843 0.00049 0.00000 0.03610 0.03627 2.06470 A14 0.87370 0.00006 0.00000 -0.00077 -0.00085 0.87285 A15 0.88800 0.00005 0.00000 0.00097 0.00112 0.88912 A16 0.91233 0.00007 0.00000 -0.00080 -0.00102 0.91131 A17 1.15284 0.00005 0.00000 0.00220 0.00221 1.15505 A18 1.04803 0.00006 0.00000 -0.00163 -0.00172 1.04631 A19 1.03808 0.00009 0.00000 0.00277 0.00292 1.04100 A20 2.07149 0.00022 0.00000 0.00976 0.00962 2.08111 A21 2.12540 -0.00040 0.00000 -0.01346 -0.01471 2.11069 A22 1.62423 0.00044 0.00000 0.02184 0.02234 1.64657 A23 1.95884 0.00093 0.00000 0.02757 0.02781 1.98665 A24 1.35424 -0.00017 0.00000 0.01313 0.01318 1.36743 A25 2.08055 -0.00023 0.00000 0.00186 0.00109 2.08164 A26 2.21956 -0.00138 0.00000 -0.05319 -0.05384 2.16572 A27 1.69293 -0.00153 0.00000 -0.05830 -0.05878 1.63415 A28 1.48762 -0.00188 0.00000 -0.07880 -0.07922 1.40840 A29 0.86713 0.00014 0.00000 0.00504 0.00512 0.87225 A30 2.20020 -0.00071 0.00000 -0.02531 -0.02544 2.17477 A31 1.79020 -0.00072 0.00000 -0.02394 -0.02375 1.76645 A32 1.77120 0.00025 0.00000 0.00752 0.00737 1.77857 A33 2.08302 -0.00011 0.00000 0.00197 0.00210 2.08513 A34 2.11922 -0.00003 0.00000 -0.00231 -0.00242 2.11679 A35 2.07657 0.00008 0.00000 -0.00254 -0.00306 2.07351 A36 1.85918 -0.00144 0.00000 -0.04622 -0.04691 1.81226 A37 0.76816 0.00034 0.00000 0.01390 0.01381 0.78197 A38 2.15269 0.00006 0.00000 0.01714 0.01651 2.16919 A39 1.60687 -0.00064 0.00000 -0.02441 -0.02343 1.58344 A40 1.25325 -0.00041 0.00000 -0.00497 -0.00507 1.24818 A41 1.57063 -0.00189 0.00000 -0.06144 -0.06173 1.50890 A42 1.97389 0.00011 0.00000 0.01573 0.01554 1.98942 A43 2.11331 -0.00049 0.00000 -0.01107 -0.01155 2.10176 A44 2.13222 0.00012 0.00000 -0.00237 -0.00221 2.13000 A45 1.96317 0.00096 0.00000 0.02237 0.02253 1.98570 A46 2.42081 -0.00074 0.00000 -0.03368 -0.03404 2.38678 A47 1.57871 -0.00017 0.00000 -0.00278 -0.00259 1.57612 A48 2.19905 -0.00083 0.00000 -0.03697 -0.03739 2.16166 A49 2.08044 0.00003 0.00000 0.00729 0.00805 2.08849 A50 2.06935 0.00020 0.00000 0.00575 0.00525 2.07460 A51 2.13058 -0.00031 0.00000 -0.01632 -0.01754 2.11304 A52 0.82376 0.00003 0.00000 0.00036 0.00022 0.82398 A53 2.36013 -0.00108 0.00000 -0.05452 -0.05848 2.30166 A54 1.28365 0.00038 0.00000 0.03805 0.03845 1.32210 A55 1.89595 -0.00120 0.00000 -0.06356 -0.06483 1.83111 A56 1.51580 -0.00028 0.00000 -0.00007 -0.00039 1.51542 A57 1.71047 -0.00185 0.00000 -0.09936 -0.10102 1.60944 A58 1.98732 0.00034 0.00000 0.02673 0.02640 2.01372 A59 2.21595 -0.00084 0.00000 -0.04060 -0.04736 2.16859 A60 2.05346 0.00043 0.00000 0.02284 0.02282 2.07628 A61 1.89049 0.00126 0.00000 0.05183 0.05566 1.94615 D1 2.60216 0.00174 0.00000 0.06198 0.06168 2.66384 D2 0.02228 -0.00007 0.00000 0.00498 0.00496 0.02724 D3 -1.48374 0.00187 0.00000 0.08438 0.08422 -1.39952 D4 -0.05074 0.00030 0.00000 0.02283 0.02287 -0.02788 D5 -2.63062 -0.00150 0.00000 -0.03417 -0.03385 -2.66448 D6 2.14655 0.00044 0.00000 0.04523 0.04540 2.19195 D7 -1.31538 0.00015 0.00000 -0.01289 -0.01301 -1.32839 D8 2.38792 -0.00166 0.00000 -0.06989 -0.06973 2.31819 D9 0.88191 0.00028 0.00000 0.00951 0.00952 0.89143 D10 -1.70720 0.00017 0.00000 -0.01038 -0.01052 -1.71772 D11 1.99610 -0.00164 0.00000 -0.06738 -0.06724 1.92887 D12 0.49009 0.00030 0.00000 0.01202 0.01202 0.50211 D13 -2.17540 0.00015 0.00000 -0.01011 -0.01011 -2.18551 D14 1.52790 -0.00166 0.00000 -0.06711 -0.06683 1.46107 D15 0.02189 0.00028 0.00000 0.01229 0.01242 0.03431 D16 2.16910 -0.00040 0.00000 -0.02165 -0.02199 2.14711 D17 -1.83772 -0.00179 0.00000 -0.07525 -0.07357 -1.91130 D18 -2.31367 -0.00020 0.00000 -0.01375 -0.01404 -2.32771 D19 2.57242 -0.00025 0.00000 -0.01766 -0.01813 2.55429 D20 3.06567 -0.00134 0.00000 -0.03688 -0.03646 3.02921 D21 2.64124 -0.00105 0.00000 -0.02731 -0.02703 2.61421 D22 3.11122 -0.00109 0.00000 -0.02914 -0.02874 3.08247 D23 -3.13936 -0.00131 0.00000 -0.03425 -0.03227 3.11155 D24 -0.86421 -0.00058 0.00000 -0.01169 -0.01146 -0.87567 D25 -2.29991 -0.00042 0.00000 -0.01603 -0.01574 -2.31565 D26 -2.86499 -0.00035 0.00000 -0.01438 -0.01391 -2.87891 D27 2.33079 0.00059 0.00000 0.02909 0.02839 2.35918 D28 1.48616 0.00298 0.00000 0.16665 0.16421 1.65037 D29 -0.25305 0.00067 0.00000 0.04878 0.04850 -0.20455 D30 -1.28490 0.00022 0.00000 0.01466 0.01500 -1.26989 D31 -2.12954 0.00260 0.00000 0.15221 0.15083 -1.97871 D32 2.41444 0.00030 0.00000 0.03434 0.03511 2.44956 D33 -1.97052 0.00035 0.00000 0.00202 0.00204 -1.96847 D34 -2.81515 0.00273 0.00000 0.13958 0.13787 -2.67729 D35 1.72882 0.00043 0.00000 0.02170 0.02216 1.75098 D36 -2.50651 0.00028 0.00000 0.00216 0.00225 -2.50426 D37 2.93203 0.00267 0.00000 0.13971 0.13807 3.07011 D38 1.19283 0.00036 0.00000 0.02184 0.02236 1.21519 D39 -3.03937 0.00034 0.00000 0.00492 0.00517 -3.03420 D40 2.39918 0.00272 0.00000 0.14248 0.14099 2.54017 D41 0.65997 0.00041 0.00000 0.02461 0.02528 0.68525 D42 2.05199 -0.00010 0.00000 -0.00213 -0.00210 2.04989 D43 -0.15827 0.00024 0.00000 0.01297 0.01261 -0.14566 D44 -2.33531 0.00091 0.00000 0.04076 0.03945 -2.29586 D45 1.73761 0.00125 0.00000 0.05586 0.05417 1.79178 D46 -1.65947 -0.00052 0.00000 -0.03197 -0.03269 -1.69216 D47 2.41345 -0.00018 0.00000 -0.01687 -0.01797 2.39548 D48 0.72691 0.00264 0.00000 0.12868 0.13119 0.85809 D49 -1.05392 -0.00023 0.00000 -0.00637 -0.00638 -1.06031 D50 2.02803 -0.00023 0.00000 -0.00970 -0.00942 2.01861 D51 -0.00618 0.00123 0.00000 0.02271 0.02264 0.01647 D52 -2.71213 -0.00066 0.00000 -0.00742 -0.00763 -2.71977 D53 -1.01213 0.00037 0.00000 0.02375 0.02424 -0.98789 D54 -3.04634 0.00183 0.00000 0.05616 0.05630 -2.99004 D55 0.53089 -0.00006 0.00000 0.02603 0.02602 0.55691 D56 -0.33563 0.00022 0.00000 0.00888 0.00910 -0.32653 D57 -1.08857 0.00018 0.00000 0.01038 0.01051 -1.07806 D58 1.97412 -0.00084 0.00000 -0.03636 -0.03658 1.93754 D59 0.75899 0.00028 0.00000 0.00113 0.00134 0.76032 D60 0.00604 0.00024 0.00000 0.00262 0.00275 0.00879 D61 3.06874 -0.00078 0.00000 -0.04411 -0.04435 3.02439 D62 -2.28154 0.00089 0.00000 0.03421 0.03448 -2.24706 D63 -3.03448 0.00085 0.00000 0.03570 0.03589 -2.99859 D64 0.02821 -0.00017 0.00000 -0.01103 -0.01120 0.01701 D65 1.52709 -0.00014 0.00000 -0.00807 -0.00823 1.51886 D66 -3.05183 -0.00271 0.00000 -0.13441 -0.13263 3.09873 D67 -0.48666 -0.00045 0.00000 -0.04291 -0.04317 -0.52983 D68 -1.53272 0.00090 0.00000 0.03928 0.03882 -1.49390 D69 0.17154 -0.00167 0.00000 -0.08705 -0.08558 0.08596 D70 2.73671 0.00059 0.00000 0.00444 0.00388 2.74059 Item Value Threshold Converged? Maximum Force 0.002975 0.000015 NO RMS Force 0.000936 0.000010 NO Maximum Displacement 0.185169 0.000060 NO RMS Displacement 0.026591 0.000040 NO Predicted change in Energy=-4.981457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502879 1.123080 0.846110 2 6 0 -0.266001 0.874480 0.282457 3 1 0 -2.056417 0.316059 1.347354 4 1 0 -2.127528 1.943741 0.464299 5 1 0 0.071522 1.489158 -0.566713 6 1 0 0.172060 -0.133957 0.302728 7 6 0 -0.460837 3.312868 2.084459 8 6 0 -1.275972 2.331917 2.611736 9 1 0 -0.848551 4.337853 1.973675 10 1 0 -2.308599 2.565039 2.904961 11 1 0 -0.868006 1.434061 3.100289 12 6 0 0.792191 3.002350 1.539172 13 6 0 1.221360 1.690208 1.516531 14 1 0 1.360749 3.794363 1.030078 15 1 0 2.168286 1.358159 1.074485 16 1 0 0.882630 1.002326 2.313023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381801 0.000000 3 H 1.099514 2.156717 0.000000 4 H 1.099750 2.154453 1.853157 0.000000 5 H 2.146816 1.101290 3.093208 2.470921 0.000000 6 H 2.163522 1.099661 2.501972 3.103392 1.844055 7 C 2.722964 3.038241 3.474199 2.697645 3.261600 8 C 2.151792 2.927405 2.504283 2.342502 3.553663 9 H 3.469051 3.898017 4.245709 3.105765 3.926216 10 H 2.639564 3.729306 2.747298 2.525001 4.344539 11 H 2.362435 2.935254 2.394792 2.965571 3.785849 12 C 3.046200 2.688296 3.920142 3.286452 2.691444 13 C 2.862268 2.097760 3.558192 3.519450 2.387982 14 H 3.920455 3.425051 4.886336 3.989109 3.086393 15 H 3.685766 2.605189 4.359879 4.378270 2.665917 16 H 2.803046 2.336428 3.168828 3.655830 3.031135 6 7 8 9 10 6 H 0.000000 7 C 3.931377 0.000000 8 C 3.675438 1.380120 0.000000 9 H 4.881680 1.101450 2.147927 0.000000 10 H 4.495538 2.155620 1.098474 2.478286 0.000000 11 H 3.371463 2.174308 1.100575 3.114747 1.841894 12 C 3.427795 1.401369 2.424287 2.159721 3.416360 13 C 2.429388 2.405276 2.801416 3.391687 3.892773 14 H 4.168180 2.159104 3.404803 2.463080 4.300062 15 H 2.609011 3.428296 3.895415 4.334562 4.984947 16 H 2.416057 2.682489 2.552763 3.773312 3.602278 11 12 13 14 15 11 H 0.000000 12 C 2.766382 0.000000 13 C 2.634265 1.380730 0.000000 14 H 3.850214 1.099873 2.164147 0.000000 15 H 3.650851 2.193840 1.096508 2.566939 0.000000 16 H 1.967463 2.146420 1.105585 3.109665 1.820303 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 1.378265 -0.844758 -0.232797 2 6 0 1.518742 0.529219 -0.275520 3 1 0 1.927806 -1.435634 0.514064 4 1 0 1.090998 -1.397739 -1.138965 5 1 0 1.365866 1.056144 -1.230413 6 1 0 2.197662 1.049784 0.415374 7 6 0 -1.326212 -0.536698 -0.306505 8 6 0 -0.575348 -1.360789 0.507011 9 1 0 -1.985987 -0.981951 -1.067845 10 1 0 -0.621531 -2.451826 0.388049 11 1 0 -0.219365 -1.037117 1.496848 12 6 0 -1.149850 0.853486 -0.295548 13 6 0 -0.201060 1.415365 0.535418 14 1 0 -1.687490 1.462778 -1.036783 15 1 0 0.026329 2.487252 0.576430 16 1 0 0.038498 0.913365 1.490890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4075771 3.8398908 2.4665102 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2808756369 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114081645078 A.U. after 14 cycles Convg = 0.2732D-08 -V/T = 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.42D-03 Max=2.57D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.53D-04 Max=8.17D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.85D-04 Max=1.56D-03 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-05 Max=4.24D-04 LinEq1: Iter= 6 NonCon= 51 RMS=9.33D-06 Max=1.14D-04 LinEq1: Iter= 7 NonCon= 51 RMS=1.50D-06 Max=1.08D-05 LinEq1: Iter= 8 NonCon= 16 RMS=1.87D-07 Max=1.00D-06 LinEq1: Iter= 9 NonCon= 3 RMS=1.78D-08 Max=1.02D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=1.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001895835 0.000565808 -0.003111592 2 6 -0.001691804 0.000431819 -0.005515280 3 1 0.001909281 0.001827879 0.003594194 4 1 -0.000694176 -0.000752798 -0.001828439 5 1 0.000540201 0.000663155 0.000232245 6 1 0.000614851 0.000203931 0.003689827 7 6 0.000051524 0.000421819 0.001454130 8 6 0.000102372 -0.001164755 0.001511989 9 1 0.000096682 -0.000033180 -0.001220616 10 1 -0.000545053 0.000306722 -0.001801757 11 1 0.000022770 0.000153938 0.000142672 12 6 0.000745961 0.000082661 0.001896231 13 6 0.000525412 -0.005661036 0.008271197 14 1 0.000015503 -0.000589543 -0.001088287 15 1 -0.000921511 0.004649254 -0.006006515 16 1 0.001123823 -0.001105675 -0.000219998 ------------------------------------------------------------------- Cartesian Forces: Max 0.008271197 RMS 0.002348823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001796735 RMS 0.000515946 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04842 0.00127 0.00531 0.00630 0.00768 Eigenvalues --- 0.00840 0.00912 0.01048 0.01137 0.01345 Eigenvalues --- 0.01377 0.01497 0.01547 0.01648 0.01687 Eigenvalues --- 0.02093 0.02296 0.02589 0.02870 0.03041 Eigenvalues --- 0.03207 0.03666 0.04134 0.04486 0.06322 Eigenvalues --- 0.07193 0.08407 0.10017 0.23823 0.24526 Eigenvalues --- 0.27779 0.28344 0.29993 0.34298 0.35314 Eigenvalues --- 0.35760 0.36059 0.36657 0.37881 0.47552 Eigenvalues --- 0.48577 0.54005 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R14 D67 1 -0.38239 -0.35266 -0.20908 -0.20829 -0.19902 D55 R11 D52 R17 D1 1 0.19202 -0.15369 0.15327 -0.15199 -0.14719 RFO step: Lambda0=7.934238141D-06 Lambda=-3.39535451D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.02609264 RMS(Int)= 0.00165769 Iteration 2 RMS(Cart)= 0.00107566 RMS(Int)= 0.00071630 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00071628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 0.00003 0.00000 0.00128 0.00180 2.61302 R2 2.07778 -0.00014 0.00000 0.00038 0.00100 2.07878 R3 2.07823 0.00000 0.00000 -0.00067 -0.00015 2.07807 R4 5.14566 0.00000 0.00000 -0.01032 -0.01045 5.13520 R5 4.06630 0.00000 0.00000 -0.03578 -0.03546 4.03084 R6 4.46435 0.00029 0.00000 0.01228 0.01262 4.47698 R7 5.75648 0.00015 0.00000 0.00080 0.00025 5.75674 R8 5.40890 0.00050 0.00000 0.03014 0.03070 5.43960 R9 2.08114 0.00005 0.00000 -0.00211 -0.00197 2.07917 R10 2.07806 0.00013 0.00000 0.00098 0.00098 2.07904 R11 5.08014 -0.00022 0.00000 0.00821 0.00775 5.08789 R12 3.96419 0.00017 0.00000 0.01707 0.01709 3.98128 R13 4.41521 0.00048 0.00000 0.04853 0.04890 4.46411 R14 4.73241 -0.00115 0.00000 -0.12920 -0.13021 4.60220 R15 5.09781 0.00062 0.00000 0.08726 0.08722 5.18503 R16 4.42669 0.00036 0.00000 0.05409 0.05378 4.48047 R17 4.51263 0.00006 0.00000 0.02332 0.02339 4.53603 R18 2.60805 0.00023 0.00000 0.00247 0.00182 2.60987 R19 2.08144 0.00006 0.00000 0.00038 0.00038 2.08182 R20 2.64820 0.00049 0.00000 -0.00505 -0.00561 2.64259 R21 2.07582 0.00010 0.00000 0.00041 0.00041 2.07622 R22 2.07979 0.00001 0.00000 -0.00032 -0.00040 2.07938 R23 2.60920 -0.00011 0.00000 0.00184 0.00298 2.61218 R24 2.07846 0.00009 0.00000 0.00214 0.00214 2.08059 R25 2.07210 0.00022 0.00000 0.00283 0.00283 2.07493 R26 2.08925 -0.00020 0.00000 -0.00669 -0.00624 2.08302 A1 2.09965 -0.00016 0.00000 -0.00602 -0.00655 2.09310 A2 2.09561 0.00010 0.00000 0.00342 0.00320 2.09882 A3 1.55844 -0.00006 0.00000 0.00189 0.00184 1.56027 A4 1.91919 0.00003 0.00000 0.00116 0.00090 1.92009 A5 1.74401 0.00009 0.00000 -0.00249 -0.00249 1.74152 A6 2.00428 0.00026 0.00000 0.00796 0.00849 2.01278 A7 2.18413 -0.00059 0.00000 -0.05556 -0.05619 2.12794 A8 1.36630 -0.00077 0.00000 -0.05949 -0.05960 1.30670 A9 2.38676 -0.00080 0.00000 -0.06187 -0.06199 2.32478 A10 2.11509 -0.00072 0.00000 -0.04532 -0.04536 2.06973 A11 1.96674 0.00013 0.00000 0.04269 0.04234 2.00908 A12 1.61738 0.00041 0.00000 0.04093 0.04126 1.65863 A13 2.06470 0.00035 0.00000 0.03468 0.03472 2.09942 A14 0.87285 0.00002 0.00000 -0.00126 -0.00142 0.87143 A15 0.88912 0.00007 0.00000 0.00135 0.00147 0.89059 A16 0.91131 0.00012 0.00000 -0.00041 -0.00065 0.91066 A17 1.15505 0.00015 0.00000 0.00438 0.00431 1.15936 A18 1.04631 0.00006 0.00000 -0.00280 -0.00290 1.04340 A19 1.04100 0.00015 0.00000 0.00359 0.00367 1.04467 A20 2.08111 0.00016 0.00000 0.00875 0.00866 2.08977 A21 2.11069 -0.00023 0.00000 -0.01080 -0.01160 2.09909 A22 1.64657 0.00037 0.00000 0.03268 0.03297 1.67954 A23 1.98665 0.00039 0.00000 0.01919 0.01932 2.00597 A24 1.36743 0.00004 0.00000 0.02259 0.02276 1.39019 A25 2.08164 -0.00019 0.00000 -0.00445 -0.00564 2.07601 A26 2.16572 -0.00072 0.00000 -0.04539 -0.04618 2.11954 A27 1.63415 -0.00075 0.00000 -0.04617 -0.04635 1.58780 A28 1.40840 -0.00101 0.00000 -0.07488 -0.07467 1.33373 A29 0.87225 0.00002 0.00000 0.00200 0.00226 0.87451 A30 2.17477 -0.00033 0.00000 -0.02019 -0.02020 2.15457 A31 1.76645 -0.00031 0.00000 -0.01743 -0.01714 1.74931 A32 1.77857 0.00004 0.00000 0.00140 0.00136 1.77993 A33 2.08513 -0.00005 0.00000 0.00321 0.00330 2.08842 A34 2.11679 -0.00003 0.00000 -0.00236 -0.00245 2.11435 A35 2.07351 0.00004 0.00000 -0.00444 -0.00485 2.06866 A36 1.81226 -0.00061 0.00000 -0.03137 -0.03166 1.78060 A37 0.78197 0.00014 0.00000 0.01207 0.01167 0.79364 A38 2.16919 0.00001 0.00000 0.02343 0.02321 2.19240 A39 1.58344 -0.00024 0.00000 -0.02093 -0.02048 1.56296 A40 1.24818 -0.00014 0.00000 0.00388 0.00385 1.25203 A41 1.50890 -0.00080 0.00000 -0.03708 -0.03720 1.47170 A42 1.98942 0.00008 0.00000 0.01707 0.01683 2.00625 A43 2.10176 -0.00014 0.00000 -0.00583 -0.00592 2.09584 A44 2.13000 -0.00004 0.00000 -0.00858 -0.00852 2.12148 A45 1.98570 0.00039 0.00000 0.01402 0.01411 1.99981 A46 2.38678 -0.00042 0.00000 -0.02700 -0.02722 2.35956 A47 1.57612 -0.00007 0.00000 -0.00390 -0.00362 1.57250 A48 2.16166 -0.00047 0.00000 -0.02293 -0.02314 2.13852 A49 2.08849 0.00019 0.00000 0.01486 0.01530 2.10380 A50 2.07460 0.00005 0.00000 -0.00080 -0.00139 2.07321 A51 2.11304 -0.00031 0.00000 -0.01823 -0.01867 2.09437 A52 0.82398 -0.00001 0.00000 -0.00285 -0.00282 0.82116 A53 2.30166 -0.00061 0.00000 -0.04428 -0.04808 2.25358 A54 1.32210 0.00038 0.00000 0.04208 0.04249 1.36458 A55 1.83111 -0.00060 0.00000 -0.04710 -0.04776 1.78335 A56 1.51542 -0.00005 0.00000 0.01393 0.01360 1.52902 A57 1.60944 -0.00105 0.00000 -0.08759 -0.08796 1.52148 A58 2.01372 0.00021 0.00000 0.01406 0.01305 2.02677 A59 2.16859 -0.00061 0.00000 -0.04860 -0.05278 2.11580 A60 2.07628 0.00030 0.00000 0.02603 0.02622 2.10251 A61 1.94615 0.00063 0.00000 0.04313 0.04555 1.99170 D1 2.66384 0.00084 0.00000 0.04732 0.04709 2.71093 D2 0.02724 0.00001 0.00000 0.00335 0.00335 0.03059 D3 -1.39952 0.00096 0.00000 0.07111 0.07070 -1.32882 D4 -0.02788 0.00028 0.00000 0.03169 0.03170 0.00383 D5 -2.66448 -0.00055 0.00000 -0.01228 -0.01204 -2.67651 D6 2.19195 0.00040 0.00000 0.05548 0.05532 2.24727 D7 -1.32839 -0.00003 0.00000 -0.02422 -0.02445 -1.35284 D8 2.31819 -0.00086 0.00000 -0.06819 -0.06819 2.25000 D9 0.89143 0.00010 0.00000 -0.00043 -0.00083 0.89060 D10 -1.71772 -0.00002 0.00000 -0.02629 -0.02647 -1.74419 D11 1.92887 -0.00085 0.00000 -0.07025 -0.07021 1.85866 D12 0.50211 0.00011 0.00000 -0.00250 -0.00286 0.49925 D13 -2.18551 -0.00002 0.00000 -0.02381 -0.02384 -2.20935 D14 1.46107 -0.00085 0.00000 -0.06778 -0.06758 1.39349 D15 0.03431 0.00011 0.00000 -0.00002 -0.00023 0.03408 D16 2.14711 -0.00029 0.00000 -0.00935 -0.00965 2.13746 D17 -1.91130 -0.00086 0.00000 -0.04482 -0.04337 -1.95467 D18 -2.32771 -0.00012 0.00000 -0.01401 -0.01423 -2.34194 D19 2.55429 -0.00028 0.00000 -0.01919 -0.01955 2.53474 D20 3.02921 -0.00053 0.00000 -0.00950 -0.00936 3.01984 D21 2.61421 -0.00036 0.00000 -0.01371 -0.01366 2.60055 D22 3.08247 -0.00047 0.00000 -0.01804 -0.01783 3.06464 D23 3.11155 -0.00047 0.00000 0.01046 0.01088 3.12243 D24 -0.87567 -0.00021 0.00000 0.02227 0.02224 -0.85342 D25 -2.31565 -0.00014 0.00000 -0.00295 -0.00272 -2.31837 D26 -2.87891 -0.00009 0.00000 -0.00331 -0.00284 -2.88175 D27 2.35918 0.00033 0.00000 0.02414 0.02381 2.38299 D28 1.65037 0.00180 0.00000 0.16797 0.16634 1.81670 D29 -0.20455 0.00061 0.00000 0.07375 0.07368 -0.13087 D30 -1.26989 0.00016 0.00000 0.02082 0.02140 -1.24850 D31 -1.97871 0.00163 0.00000 0.16465 0.16393 -1.81478 D32 2.44956 0.00044 0.00000 0.07043 0.07127 2.52082 D33 -1.96847 0.00002 0.00000 -0.02064 -0.02068 -1.98915 D34 -2.67729 0.00149 0.00000 0.12320 0.12184 -2.55544 D35 1.75098 0.00031 0.00000 0.02897 0.02919 1.78017 D36 -2.50426 0.00003 0.00000 -0.01885 -0.01880 -2.52306 D37 3.07011 0.00150 0.00000 0.12499 0.12373 -3.08935 D38 1.21519 0.00032 0.00000 0.03076 0.03107 1.24626 D39 -3.03420 0.00010 0.00000 -0.01653 -0.01630 -3.05050 D40 2.54017 0.00157 0.00000 0.12730 0.12623 2.66640 D41 0.68525 0.00039 0.00000 0.03308 0.03357 0.71882 D42 2.04989 -0.00003 0.00000 0.00930 0.00933 2.05922 D43 -0.14566 0.00018 0.00000 0.02482 0.02486 -0.12079 D44 -2.29586 0.00043 0.00000 0.04531 0.04402 -2.25184 D45 1.79178 0.00064 0.00000 0.06083 0.05955 1.85134 D46 -1.69216 -0.00051 0.00000 -0.04343 -0.04380 -1.73596 D47 2.39548 -0.00030 0.00000 -0.02791 -0.02827 2.36721 D48 0.85809 0.00157 0.00000 0.13233 0.13477 0.99286 D49 -1.06031 -0.00018 0.00000 0.00978 0.00929 -1.05102 D50 2.01861 -0.00006 0.00000 -0.01290 -0.01283 2.00578 D51 0.01647 0.00045 0.00000 0.00289 0.00283 0.01930 D52 -2.71977 -0.00027 0.00000 0.00089 0.00064 -2.71913 D53 -0.98789 0.00033 0.00000 0.01849 0.01869 -0.96920 D54 -2.99004 0.00084 0.00000 0.03428 0.03435 -2.95568 D55 0.55691 0.00013 0.00000 0.03228 0.03216 0.58908 D56 -0.32653 0.00015 0.00000 -0.00001 0.00035 -0.32618 D57 -1.07806 0.00015 0.00000 0.00697 0.00737 -1.07070 D58 1.93754 -0.00045 0.00000 -0.03146 -0.03121 1.90633 D59 0.76032 0.00009 0.00000 -0.00843 -0.00828 0.75204 D60 0.00879 0.00009 0.00000 -0.00145 -0.00126 0.00753 D61 3.02439 -0.00050 0.00000 -0.03988 -0.03984 2.98456 D62 -2.24706 0.00049 0.00000 0.02218 0.02228 -2.22478 D63 -2.99859 0.00048 0.00000 0.02916 0.02930 -2.96929 D64 0.01701 -0.00011 0.00000 -0.00927 -0.00928 0.00773 D65 1.51886 -0.00015 0.00000 -0.01532 -0.01556 1.50331 D66 3.09873 -0.00142 0.00000 -0.10951 -0.10776 2.99097 D67 -0.52983 -0.00044 0.00000 -0.04583 -0.04599 -0.57582 D68 -1.49390 0.00043 0.00000 0.02262 0.02217 -1.47173 D69 0.08596 -0.00084 0.00000 -0.07156 -0.07003 0.01593 D70 2.74059 0.00014 0.00000 -0.00788 -0.00827 2.73233 Item Value Threshold Converged? Maximum Force 0.001797 0.000015 NO RMS Force 0.000516 0.000010 NO Maximum Displacement 0.164826 0.000060 NO RMS Displacement 0.026365 0.000040 NO Predicted change in Energy=-2.183803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510953 1.143052 0.840141 2 6 0 -0.271478 0.881337 0.285874 3 1 0 -2.045114 0.352666 1.387919 4 1 0 -2.145775 1.939984 0.426412 5 1 0 0.080230 1.476511 -0.570055 6 1 0 0.170726 -0.122911 0.365458 7 6 0 -0.457503 3.306267 2.103149 8 6 0 -1.287822 2.322517 2.603345 9 1 0 -0.841697 4.330802 1.975254 10 1 0 -2.331147 2.557823 2.854793 11 1 0 -0.885544 1.430740 3.107034 12 6 0 0.796986 2.992202 1.571035 13 6 0 1.232469 1.681070 1.525712 14 1 0 1.363310 3.778715 1.048653 15 1 0 2.148315 1.403742 0.987263 16 1 0 0.939003 0.967188 2.312657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382753 0.000000 3 H 1.100044 2.154014 0.000000 4 H 1.099668 2.157191 1.858549 0.000000 5 H 2.152141 1.100248 3.100609 2.482509 0.000000 6 H 2.157784 1.100178 2.486272 3.102487 1.855134 7 C 2.717433 3.036013 3.428676 2.743800 3.283775 8 C 2.133029 2.912151 2.435377 2.370961 3.557774 9 H 3.449367 3.883035 4.197468 3.132977 3.933894 10 H 2.594824 3.694886 2.663879 2.512593 4.325917 11 H 2.369115 2.939024 2.337136 3.005536 3.802078 12 C 3.046333 2.692397 3.883067 3.328238 2.719434 13 C 2.878513 2.106805 3.539236 3.562026 2.400361 14 H 3.905327 3.413086 4.844612 4.010211 3.093000 15 H 3.671491 2.572985 4.341674 4.363636 2.589885 16 H 2.863829 2.362304 3.183980 3.744343 3.050725 6 7 8 9 10 6 H 0.000000 7 C 3.895317 0.000000 8 C 3.621549 1.381083 0.000000 9 H 4.842726 1.101651 2.150985 0.000000 10 H 4.431985 2.153063 1.098691 2.476995 0.000000 11 H 3.323519 2.169932 1.100362 3.113391 1.850327 12 C 3.398462 1.398400 2.420861 2.154187 3.409096 13 C 2.393289 2.414685 2.815069 3.394898 3.903141 14 H 4.136628 2.156508 3.400894 2.454678 4.289724 15 H 2.574522 3.413955 3.906777 4.299299 4.988502 16 H 2.360116 2.732290 2.623007 3.820815 3.676671 11 12 13 14 15 11 H 0.000000 12 C 2.761949 0.000000 13 C 2.655037 1.382305 0.000000 14 H 3.848020 1.101003 2.155184 0.000000 15 H 3.701143 2.165660 1.098003 2.502098 0.000000 16 H 2.043253 2.161215 1.102284 3.111659 1.846533 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 1.417207 -0.774343 -0.235196 2 6 0 1.485671 0.606182 -0.273534 3 1 0 1.948563 -1.328489 0.552637 4 1 0 1.208444 -1.344386 -1.152114 5 1 0 1.326729 1.134214 -1.225619 6 1 0 2.093033 1.151990 0.463755 7 6 0 -1.294682 -0.612985 -0.298970 8 6 0 -0.485578 -1.390566 0.506082 9 1 0 -1.913364 -1.091665 -1.074683 10 1 0 -0.446422 -2.478845 0.360349 11 1 0 -0.168301 -1.050594 1.503354 12 6 0 -1.200936 0.782212 -0.286297 13 6 0 -0.284567 1.417208 0.530904 14 1 0 -1.752933 1.357591 -1.045537 15 1 0 -0.102202 2.496954 0.450269 16 1 0 -0.016239 0.986983 1.509647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3880414 3.8607171 2.4657632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2863375567 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111943192236 A.U. after 14 cycles Convg = 0.3662D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.60D-01 Max=3.01D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.77D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.33D-03 Max=3.04D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.31D-04 Max=6.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.44D-04 Max=1.49D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.47D-05 Max=2.59D-04 LinEq1: Iter= 6 NonCon= 51 RMS=6.72D-06 Max=7.96D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.24D-06 Max=1.05D-05 LinEq1: Iter= 8 NonCon= 17 RMS=1.78D-07 Max=9.62D-07 LinEq1: Iter= 9 NonCon= 2 RMS=1.69D-08 Max=9.34D-08 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000316883 0.000352901 -0.000578733 2 6 -0.000791365 0.000021543 -0.001346216 3 1 0.000391334 0.000891171 0.000954404 4 1 -0.000195266 -0.000649561 -0.000991141 5 1 0.000083488 -0.000061507 -0.000056537 6 1 0.000096811 0.000096688 0.000971059 7 6 0.000152178 0.000494628 0.000498395 8 6 -0.000449725 -0.000483149 0.000186334 9 1 -0.000004934 0.000009327 -0.000288493 10 1 -0.000106230 0.000042925 -0.000218847 11 1 -0.000048392 0.000002242 0.000171469 12 6 0.000714621 -0.000585025 0.000638091 13 6 0.000014047 -0.001142779 0.001727457 14 1 -0.000125502 0.000037776 -0.000172636 15 1 -0.000164341 0.001380677 -0.001225306 16 1 0.000750159 -0.000407858 -0.000269301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001727457 RMS 0.000616973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000557959 RMS 0.000163850 Search for a saddle point. Step number 15 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04812 0.00137 0.00554 0.00652 0.00766 Eigenvalues --- 0.00868 0.00993 0.01107 0.01176 0.01349 Eigenvalues --- 0.01403 0.01494 0.01559 0.01680 0.01700 Eigenvalues --- 0.02148 0.02360 0.02619 0.02885 0.03005 Eigenvalues --- 0.03192 0.03500 0.04151 0.04499 0.06028 Eigenvalues --- 0.07014 0.08270 0.09838 0.23747 0.24759 Eigenvalues --- 0.27658 0.28509 0.30119 0.34438 0.35239 Eigenvalues --- 0.35601 0.35938 0.36539 0.37880 0.47498 Eigenvalues --- 0.48581 0.54144 Eigenvectors required to have negative eigenvalues: R12 R5 R8 R14 D67 1 -0.36997 -0.36385 -0.20159 -0.19822 -0.19777 D55 D52 R16 R17 D1 1 0.19235 0.15517 -0.15374 -0.15321 -0.15128 RFO step: Lambda0=1.213398062D-06 Lambda=-5.13730051D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02034136 RMS(Int)= 0.00046720 Iteration 2 RMS(Cart)= 0.00031716 RMS(Int)= 0.00026989 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00026989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61302 -0.00015 0.00000 0.00018 0.00071 2.61373 R2 2.07878 -0.00012 0.00000 0.00020 0.00036 2.07914 R3 2.07807 -0.00012 0.00000 -0.00015 0.00017 2.07824 R4 5.13520 0.00005 0.00000 -0.00889 -0.00908 5.12612 R5 4.03084 0.00003 0.00000 -0.02387 -0.02382 4.00702 R6 4.47698 0.00013 0.00000 -0.00066 -0.00065 4.47633 R7 5.75674 0.00006 0.00000 0.00284 0.00254 5.75928 R8 5.43960 0.00027 0.00000 0.03315 0.03259 5.47219 R9 2.07917 0.00003 0.00000 -0.00105 -0.00084 2.07832 R10 2.07904 0.00002 0.00000 0.00007 0.00007 2.07911 R11 5.08789 -0.00003 0.00000 0.02924 0.02866 5.11656 R12 3.98128 0.00020 0.00000 0.02119 0.02098 4.00227 R13 4.46411 0.00019 0.00000 0.01281 0.01312 4.47723 R14 4.60220 -0.00047 0.00000 -0.07597 -0.07613 4.52607 R15 5.18503 0.00032 0.00000 0.04160 0.04205 5.22708 R16 4.48047 0.00020 0.00000 0.04989 0.04975 4.53022 R17 4.53603 0.00006 0.00000 0.00657 0.00687 4.54290 R18 2.60987 0.00027 0.00000 0.00140 0.00126 2.61113 R19 2.08182 0.00004 0.00000 0.00030 0.00030 2.08212 R20 2.64259 0.00035 0.00000 -0.00156 -0.00149 2.64111 R21 2.07622 0.00006 0.00000 0.00030 0.00030 2.07653 R22 2.07938 0.00002 0.00000 0.00067 0.00071 2.08010 R23 2.61218 -0.00025 0.00000 -0.00087 -0.00011 2.61206 R24 2.08059 0.00004 0.00000 0.00143 0.00143 2.08202 R25 2.07493 0.00012 0.00000 0.00153 0.00153 2.07645 R26 2.08302 -0.00013 0.00000 -0.00270 -0.00229 2.08073 A1 2.09310 0.00000 0.00000 0.00065 0.00076 2.09386 A2 2.09882 0.00000 0.00000 -0.00339 -0.00371 2.09510 A3 1.56027 0.00003 0.00000 0.01017 0.00991 1.57019 A4 1.92009 0.00010 0.00000 0.00022 -0.00015 1.91994 A5 1.74152 0.00009 0.00000 -0.01369 -0.01385 1.72768 A6 2.01278 0.00001 0.00000 -0.00044 -0.00023 2.01255 A7 2.12794 -0.00019 0.00000 -0.02793 -0.02802 2.09992 A8 1.30670 -0.00025 0.00000 -0.02091 -0.02071 1.28599 A9 2.32478 -0.00019 0.00000 -0.01419 -0.01443 2.31035 A10 2.06973 -0.00009 0.00000 0.00498 0.00489 2.07461 A11 2.00908 0.00010 0.00000 0.04070 0.04074 2.04982 A12 1.65863 0.00018 0.00000 0.00947 0.00965 1.66828 A13 2.09942 0.00009 0.00000 0.00059 0.00034 2.09976 A14 0.87143 0.00003 0.00000 0.00024 0.00023 0.87167 A15 0.89059 0.00003 0.00000 -0.00035 -0.00022 0.89037 A16 0.91066 0.00012 0.00000 0.00023 0.00029 0.91095 A17 1.15936 0.00013 0.00000 0.00177 0.00188 1.16124 A18 1.04340 0.00008 0.00000 -0.00074 -0.00064 1.04276 A19 1.04467 0.00015 0.00000 0.00158 0.00169 1.04636 A20 2.08977 0.00006 0.00000 0.00405 0.00420 2.09397 A21 2.09909 -0.00008 0.00000 -0.00398 -0.00420 2.09489 A22 1.67954 0.00025 0.00000 0.03348 0.03336 1.71290 A23 2.00597 0.00007 0.00000 0.00580 0.00580 2.01177 A24 1.39019 0.00006 0.00000 0.02122 0.02138 1.41157 A25 2.07601 -0.00015 0.00000 -0.01320 -0.01404 2.06196 A26 2.11954 -0.00021 0.00000 -0.01978 -0.02029 2.09924 A27 1.58780 -0.00015 0.00000 -0.01466 -0.01447 1.57333 A28 1.33373 -0.00029 0.00000 -0.04132 -0.04075 1.29298 A29 0.87451 -0.00005 0.00000 -0.00193 -0.00159 0.87292 A30 2.15457 -0.00006 0.00000 -0.00784 -0.00781 2.14676 A31 1.74931 -0.00002 0.00000 -0.00600 -0.00574 1.74358 A32 1.77993 -0.00007 0.00000 -0.00771 -0.00784 1.77210 A33 2.08842 -0.00004 0.00000 0.00017 0.00005 2.08847 A34 2.11435 -0.00001 0.00000 0.00038 0.00050 2.11484 A35 2.06866 0.00003 0.00000 -0.00218 -0.00224 2.06642 A36 1.78060 -0.00005 0.00000 -0.00701 -0.00692 1.77369 A37 0.79364 -0.00002 0.00000 0.00319 0.00292 0.79656 A38 2.19240 -0.00006 0.00000 0.01537 0.01528 2.20768 A39 1.56296 -0.00001 0.00000 -0.01649 -0.01657 1.54639 A40 1.25203 0.00000 0.00000 0.01204 0.01224 1.26427 A41 1.47170 -0.00006 0.00000 0.00243 0.00254 1.47423 A42 2.00625 -0.00001 0.00000 0.00815 0.00778 2.01403 A43 2.09584 0.00004 0.00000 -0.00125 -0.00122 2.09461 A44 2.12148 -0.00006 0.00000 -0.00521 -0.00524 2.11624 A45 1.99981 0.00005 0.00000 0.00288 0.00283 2.00264 A46 2.35956 -0.00012 0.00000 -0.01093 -0.01109 2.34847 A47 1.57250 -0.00004 0.00000 -0.00397 -0.00401 1.56849 A48 2.13852 -0.00009 0.00000 0.00453 0.00447 2.14300 A49 2.10380 0.00017 0.00000 0.01009 0.00992 2.11372 A50 2.07321 -0.00003 0.00000 -0.00568 -0.00577 2.06744 A51 2.09437 -0.00016 0.00000 -0.00602 -0.00582 2.08854 A52 0.82116 -0.00005 0.00000 -0.00372 -0.00348 0.81768 A53 2.25358 -0.00010 0.00000 -0.01391 -0.01493 2.23865 A54 1.36458 0.00019 0.00000 0.02579 0.02596 1.39055 A55 1.78335 -0.00003 0.00000 -0.00973 -0.00950 1.77385 A56 1.52902 0.00008 0.00000 0.02791 0.02769 1.55671 A57 1.52148 -0.00019 0.00000 -0.03743 -0.03675 1.48474 A58 2.02677 0.00002 0.00000 -0.00783 -0.00878 2.01799 A59 2.11580 -0.00017 0.00000 -0.01970 -0.02017 2.09564 A60 2.10251 0.00012 0.00000 0.01263 0.01288 2.11538 A61 1.99170 0.00005 0.00000 0.01071 0.01091 2.00262 D1 2.71093 0.00013 0.00000 -0.00475 -0.00467 2.70625 D2 0.03059 -0.00001 0.00000 -0.02069 -0.02068 0.00991 D3 -1.32882 0.00018 0.00000 0.00791 0.00752 -1.32130 D4 0.00383 0.00011 0.00000 0.00369 0.00363 0.00746 D5 -2.67651 -0.00003 0.00000 -0.01224 -0.01237 -2.68888 D6 2.24727 0.00015 0.00000 0.01635 0.01583 2.26310 D7 -1.35284 -0.00008 0.00000 -0.03154 -0.03169 -1.38453 D8 2.25000 -0.00023 0.00000 -0.04747 -0.04770 2.20231 D9 0.89060 -0.00004 0.00000 -0.01887 -0.01950 0.87110 D10 -1.74419 -0.00010 0.00000 -0.04245 -0.04242 -1.78661 D11 1.85866 -0.00025 0.00000 -0.05838 -0.05843 1.80023 D12 0.49925 -0.00006 0.00000 -0.02979 -0.03023 0.46902 D13 -2.20935 -0.00010 0.00000 -0.03643 -0.03622 -2.24557 D14 1.39349 -0.00025 0.00000 -0.05237 -0.05222 1.34127 D15 0.03408 -0.00006 0.00000 -0.02377 -0.02402 0.01006 D16 2.13746 -0.00008 0.00000 0.02289 0.02289 2.16036 D17 -1.95467 -0.00014 0.00000 0.01935 0.01930 -1.93537 D18 -2.34194 0.00002 0.00000 -0.00410 -0.00399 -2.34594 D19 2.53474 -0.00016 0.00000 -0.00651 -0.00648 2.52826 D20 3.01984 -0.00006 0.00000 0.02766 0.02752 3.04737 D21 2.60055 -0.00001 0.00000 -0.00225 -0.00229 2.59826 D22 3.06464 -0.00013 0.00000 -0.00510 -0.00502 3.05963 D23 3.12243 0.00000 0.00000 0.05146 0.05117 -3.10959 D24 -0.85342 0.00006 0.00000 0.04972 0.04975 -0.80367 D25 -2.31837 0.00003 0.00000 0.00856 0.00855 -2.30982 D26 -2.88175 0.00007 0.00000 0.00759 0.00766 -2.87409 D27 2.38299 0.00008 0.00000 -0.00509 -0.00500 2.37799 D28 1.81670 0.00053 0.00000 0.08677 0.08667 1.90337 D29 -0.13087 0.00032 0.00000 0.05384 0.05401 -0.07686 D30 -1.24850 0.00010 0.00000 0.00639 0.00643 -1.24207 D31 -1.81478 0.00056 0.00000 0.09825 0.09809 -1.71669 D32 2.52082 0.00035 0.00000 0.06532 0.06543 2.58626 D33 -1.98915 -0.00011 0.00000 -0.04534 -0.04542 -2.03457 D34 -2.55544 0.00035 0.00000 0.04651 0.04625 -2.50919 D35 1.78017 0.00013 0.00000 0.01359 0.01359 1.79376 D36 -2.52306 -0.00009 0.00000 -0.04479 -0.04482 -2.56787 D37 -3.08935 0.00036 0.00000 0.04706 0.04685 -3.04250 D38 1.24626 0.00015 0.00000 0.01414 0.01419 1.26045 D39 -3.05050 -0.00005 0.00000 -0.04478 -0.04474 -3.09525 D40 2.66640 0.00041 0.00000 0.04708 0.04692 2.71332 D41 0.71882 0.00019 0.00000 0.01415 0.01426 0.73308 D42 2.05922 0.00000 0.00000 0.03012 0.03009 2.08931 D43 -0.12079 0.00011 0.00000 0.03839 0.03854 -0.08225 D44 -2.25184 0.00010 0.00000 0.04817 0.04772 -2.20412 D45 1.85134 0.00021 0.00000 0.05643 0.05617 1.90751 D46 -1.73596 -0.00032 0.00000 -0.02660 -0.02667 -1.76263 D47 2.36721 -0.00021 0.00000 -0.01834 -0.01821 2.34900 D48 0.99286 0.00049 0.00000 0.08123 0.08193 1.07480 D49 -1.05102 -0.00008 0.00000 0.02982 0.02945 -1.02157 D50 2.00578 0.00003 0.00000 -0.01930 -0.01957 1.98621 D51 0.01930 0.00005 0.00000 -0.00697 -0.00695 0.01235 D52 -2.71913 -0.00005 0.00000 0.00281 0.00282 -2.71631 D53 -0.96920 0.00016 0.00000 -0.00765 -0.00784 -0.97705 D54 -2.95568 0.00018 0.00000 0.00468 0.00477 -2.95091 D55 0.58908 0.00008 0.00000 0.01446 0.01454 0.60362 D56 -0.32618 0.00006 0.00000 -0.01912 -0.01879 -0.34497 D57 -1.07070 0.00011 0.00000 -0.00710 -0.00678 -1.07748 D58 1.90633 -0.00009 0.00000 -0.01880 -0.01857 1.88776 D59 0.75204 -0.00001 0.00000 -0.01730 -0.01733 0.73471 D60 0.00753 0.00003 0.00000 -0.00529 -0.00532 0.00221 D61 2.98456 -0.00017 0.00000 -0.01699 -0.01711 2.96744 D62 -2.22478 0.00013 0.00000 -0.00599 -0.00596 -2.23074 D63 -2.96929 0.00017 0.00000 0.00602 0.00605 -2.96324 D64 0.00773 -0.00003 0.00000 -0.00568 -0.00574 0.00199 D65 1.50331 -0.00015 0.00000 -0.01196 -0.01243 1.49088 D66 2.99097 -0.00030 0.00000 -0.03696 -0.03699 2.95398 D67 -0.57582 -0.00025 0.00000 -0.02430 -0.02433 -0.60016 D68 -1.47173 0.00004 0.00000 -0.00017 -0.00052 -1.47225 D69 0.01593 -0.00011 0.00000 -0.02518 -0.02508 -0.00915 D70 2.73233 -0.00006 0.00000 -0.01252 -0.01243 2.71990 Item Value Threshold Converged? Maximum Force 0.000558 0.000015 NO RMS Force 0.000164 0.000010 NO Maximum Displacement 0.109241 0.000060 NO RMS Displacement 0.020335 0.000040 NO Predicted change in Energy=-2.838601D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518486 1.161135 0.832029 2 6 0 -0.277540 0.869059 0.295573 3 1 0 -2.068805 0.392290 1.394654 4 1 0 -2.139281 1.951347 0.385216 5 1 0 0.091535 1.432215 -0.574027 6 1 0 0.155145 -0.134413 0.423266 7 6 0 -0.457360 3.301456 2.117088 8 6 0 -1.292415 2.311581 2.598820 9 1 0 -0.841662 4.326667 1.993624 10 1 0 -2.337228 2.545891 2.845674 11 1 0 -0.889386 1.418905 3.101142 12 6 0 0.797640 2.993448 1.584709 13 6 0 1.244788 1.687136 1.519829 14 1 0 1.356037 3.787452 1.063535 15 1 0 2.147899 1.442288 0.943786 16 1 0 0.983125 0.955250 2.299724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383127 0.000000 3 H 1.100236 2.154975 0.000000 4 H 1.099756 2.155334 1.858652 0.000000 5 H 2.154679 1.099802 3.102292 2.483180 0.000000 6 H 2.155590 1.100217 2.483337 3.101005 1.858215 7 C 2.712626 3.044143 3.403221 2.766050 3.322265 8 C 2.120421 2.900998 2.395094 2.397289 3.571492 9 H 3.439184 3.893156 4.164608 3.148481 3.980142 10 H 2.577336 3.681997 2.610653 2.539000 4.339760 11 H 2.368773 2.923680 2.314534 3.036772 3.803846 12 C 3.047677 2.707566 3.875390 3.339201 2.756115 13 C 2.895760 2.117908 3.559802 3.578977 2.403998 14 H 3.900515 3.431525 4.833870 4.006076 3.134919 15 H 3.678847 2.575175 4.368795 4.353281 2.555874 16 H 2.907675 2.369247 3.232701 3.795652 3.046452 6 7 8 9 10 6 H 0.000000 7 C 3.879355 0.000000 8 C 3.579295 1.381751 0.000000 9 H 4.833310 1.101812 2.151747 0.000000 10 H 4.389079 2.153049 1.098851 2.476665 0.000000 11 H 3.267241 2.167719 1.100740 3.111905 1.852460 12 C 3.397833 1.397613 2.421093 2.152207 3.408480 13 C 2.389103 2.420755 2.826933 3.397775 3.914864 14 H 4.151279 2.152806 3.398469 2.446568 4.284588 15 H 2.593839 3.408888 3.915427 4.284772 4.995146 16 H 2.322502 2.759173 2.665929 3.845777 3.721955 11 12 13 14 15 11 H 0.000000 12 C 2.761305 0.000000 13 C 2.669681 1.382245 0.000000 14 H 3.847568 1.101759 2.152187 0.000000 15 H 3.725564 2.154084 1.098811 2.478141 0.000000 16 H 2.088910 2.167926 1.101073 3.112651 1.852693 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 1.453423 -0.699323 -0.246726 2 6 0 1.457508 0.683751 -0.258186 3 1 0 1.994604 -1.244022 0.541274 4 1 0 1.297210 -1.257178 -1.181531 5 1 0 1.297427 1.225921 -1.201579 6 1 0 2.009338 1.239130 0.514805 7 6 0 -1.258851 -0.690013 -0.289396 8 6 0 -0.394318 -1.412996 0.510050 9 1 0 -1.848638 -1.208102 -1.062522 10 1 0 -0.288860 -2.497180 0.365497 11 1 0 -0.099996 -1.050316 1.506778 12 6 0 -1.249815 0.707565 -0.285589 13 6 0 -0.373367 1.413852 0.516658 14 1 0 -1.834002 1.238408 -1.054226 15 1 0 -0.254702 2.497824 0.381346 16 1 0 -0.079862 1.038496 1.509292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767672 3.8596319 2.4560503 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2110500190 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111660615669 A.U. after 14 cycles Convg = 0.3048D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.87D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.78D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.58D-04 Max=8.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.64D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.03D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.05D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.21D-07 Max=3.23D-06 LinEq1: Iter= 8 NonCon= 15 RMS=7.35D-08 Max=8.41D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-08 Max=1.27D-07 LinEq1: Iter= 10 NonCon= 0 RMS=2.14D-09 Max=1.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000137877 0.000068781 -0.000128068 2 6 -0.000204751 0.000069260 0.000060850 3 1 -0.000000134 0.000073688 -0.000038643 4 1 0.000041155 -0.000133341 -0.000064634 5 1 -0.000048479 -0.000105747 0.000031093 6 1 -0.000006181 0.000019439 0.000083857 7 6 0.000175072 0.000092839 -0.000045593 8 6 -0.000060841 -0.000104190 0.000030239 9 1 -0.000007339 0.000006642 -0.000001270 10 1 -0.000008569 0.000009605 0.000017652 11 1 -0.000029011 -0.000003200 0.000027361 12 6 0.000092055 -0.000370337 0.000136184 13 6 -0.000202838 0.000195525 0.000025713 14 1 -0.000031600 0.000003759 0.000016619 15 1 0.000009259 0.000089679 -0.000017169 16 1 0.000144327 0.000087596 -0.000134191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370337 RMS 0.000102318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268908 RMS 0.000040538 Search for a saddle point. Step number 16 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04817 0.00139 0.00548 0.00652 0.00757 Eigenvalues --- 0.00871 0.00999 0.01118 0.01193 0.01353 Eigenvalues --- 0.01397 0.01509 0.01565 0.01687 0.01706 Eigenvalues --- 0.02150 0.02370 0.02608 0.02845 0.03007 Eigenvalues --- 0.03182 0.03459 0.04159 0.04497 0.05839 Eigenvalues --- 0.06926 0.08186 0.09736 0.23648 0.24874 Eigenvalues --- 0.27492 0.28613 0.30192 0.34435 0.35170 Eigenvalues --- 0.35518 0.35890 0.36465 0.37879 0.47364 Eigenvalues --- 0.48685 0.54081 Eigenvectors required to have negative eigenvalues: R5 R12 D67 R8 R14 1 0.37099 0.36167 0.19709 0.19662 0.19300 D55 R16 D52 D1 R17 1 -0.19291 0.16581 -0.15570 0.15536 0.14934 RFO step: Lambda0=2.626178160D-08 Lambda=-1.17827443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571742 RMS(Int)= 0.00003400 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00001936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00021 0.00000 -0.00040 -0.00037 2.61336 R2 2.07914 -0.00005 0.00000 -0.00004 -0.00003 2.07911 R3 2.07824 -0.00009 0.00000 -0.00023 -0.00022 2.07802 R4 5.12612 0.00002 0.00000 -0.00240 -0.00242 5.12370 R5 4.00702 0.00001 0.00000 -0.00217 -0.00219 4.00482 R6 4.47633 0.00002 0.00000 -0.00005 -0.00006 4.47627 R7 5.75928 -0.00003 0.00000 -0.00130 -0.00132 5.75795 R8 5.47219 -0.00003 0.00000 0.00569 0.00563 5.47782 R9 2.07832 -0.00004 0.00000 -0.00031 -0.00029 2.07803 R10 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 R11 5.11656 -0.00006 0.00000 0.00701 0.00696 5.12352 R12 4.00227 0.00006 0.00000 0.00253 0.00253 4.00479 R13 4.47723 -0.00002 0.00000 -0.00090 -0.00089 4.47634 R14 4.52607 -0.00003 0.00000 -0.00796 -0.00794 4.51813 R15 5.22708 0.00006 0.00000 -0.00181 -0.00177 5.22530 R16 4.53022 0.00002 0.00000 0.00902 0.00903 4.53925 R17 4.54290 -0.00002 0.00000 -0.00342 -0.00339 4.53951 R18 2.61113 0.00007 0.00000 0.00021 0.00022 2.61135 R19 2.08212 0.00001 0.00000 0.00006 0.00006 2.08218 R20 2.64111 -0.00006 0.00000 -0.00025 -0.00024 2.64087 R21 2.07653 0.00001 0.00000 0.00007 0.00007 2.07659 R22 2.08010 -0.00003 0.00000 0.00005 0.00006 2.08016 R23 2.61206 -0.00027 0.00000 -0.00073 -0.00068 2.61138 R24 2.08202 -0.00002 0.00000 0.00016 0.00016 2.08218 R25 2.07645 0.00000 0.00000 0.00014 0.00014 2.07659 R26 2.08073 -0.00010 0.00000 -0.00058 -0.00055 2.08017 A1 2.09386 0.00001 0.00000 0.00037 0.00038 2.09424 A2 2.09510 -0.00001 0.00000 -0.00054 -0.00056 2.09454 A3 1.57019 -0.00002 0.00000 0.00325 0.00322 1.57340 A4 1.91994 -0.00001 0.00000 -0.00103 -0.00108 1.91886 A5 1.72768 0.00001 0.00000 -0.00593 -0.00596 1.72172 A6 2.01255 0.00000 0.00000 -0.00055 -0.00054 2.01201 A7 2.09992 0.00001 0.00000 -0.00219 -0.00220 2.09772 A8 1.28599 -0.00001 0.00000 0.00106 0.00109 1.28708 A9 2.31035 0.00000 0.00000 0.00368 0.00366 2.31401 A10 2.07461 0.00003 0.00000 0.00811 0.00810 2.08271 A11 2.04982 0.00002 0.00000 0.00719 0.00719 2.05701 A12 1.66828 0.00003 0.00000 -0.00439 -0.00439 1.66390 A13 2.09976 -0.00003 0.00000 -0.00640 -0.00641 2.09335 A14 0.87167 0.00000 0.00000 0.00034 0.00035 0.87201 A15 0.89037 -0.00005 0.00000 -0.00022 -0.00021 0.89016 A16 0.91095 0.00001 0.00000 0.00035 0.00036 0.91131 A17 1.16124 -0.00002 0.00000 -0.00012 -0.00010 1.16114 A18 1.04276 0.00001 0.00000 0.00034 0.00036 1.04312 A19 1.04636 0.00002 0.00000 -0.00009 -0.00008 1.04628 A20 2.09397 0.00000 0.00000 0.00057 0.00058 2.09455 A21 2.09489 -0.00002 0.00000 -0.00064 -0.00065 2.09424 A22 1.71290 0.00007 0.00000 0.00856 0.00854 1.72144 A23 2.01177 0.00001 0.00000 0.00023 0.00022 2.01199 A24 1.41157 0.00001 0.00000 0.00508 0.00509 1.41666 A25 2.06196 -0.00006 0.00000 -0.00470 -0.00475 2.05721 A26 2.09924 -0.00005 0.00000 -0.00152 -0.00156 2.09768 A27 1.57333 0.00001 0.00000 0.00048 0.00049 1.57382 A28 1.29298 0.00000 0.00000 -0.00584 -0.00580 1.28718 A29 0.87292 -0.00006 0.00000 -0.00090 -0.00088 0.87204 A30 2.14676 0.00000 0.00000 -0.00100 -0.00100 2.14576 A31 1.74358 0.00002 0.00000 -0.00089 -0.00086 1.74271 A32 1.77210 -0.00002 0.00000 -0.00365 -0.00367 1.76843 A33 2.08847 -0.00001 0.00000 -0.00027 -0.00027 2.08820 A34 2.11484 0.00000 0.00000 0.00022 0.00022 2.11507 A35 2.06642 0.00001 0.00000 -0.00007 -0.00007 2.06635 A36 1.77369 0.00001 0.00000 0.00021 0.00021 1.77390 A37 0.79656 -0.00003 0.00000 -0.00030 -0.00031 0.79625 A38 2.20768 -0.00002 0.00000 0.00128 0.00124 2.20892 A39 1.54639 0.00001 0.00000 -0.00447 -0.00446 1.54193 A40 1.26427 0.00001 0.00000 0.00448 0.00450 1.26877 A41 1.47423 0.00002 0.00000 0.00446 0.00447 1.47870 A42 2.01403 -0.00001 0.00000 0.00105 0.00102 2.01505 A43 2.09461 0.00002 0.00000 -0.00023 -0.00022 2.09439 A44 2.11624 0.00000 0.00000 -0.00010 -0.00010 2.11615 A45 2.00264 -0.00002 0.00000 0.00001 0.00000 2.00264 A46 2.34847 -0.00002 0.00000 -0.00260 -0.00262 2.34585 A47 1.56849 -0.00002 0.00000 -0.00036 -0.00039 1.56811 A48 2.14300 0.00000 0.00000 0.00270 0.00270 2.14570 A49 2.11372 0.00004 0.00000 0.00133 0.00131 2.11503 A50 2.06744 -0.00002 0.00000 -0.00108 -0.00107 2.06636 A51 2.08854 -0.00002 0.00000 -0.00033 -0.00032 2.08822 A52 0.81768 -0.00005 0.00000 -0.00058 -0.00056 0.81712 A53 2.23865 -0.00001 0.00000 -0.00152 -0.00155 2.23710 A54 1.39055 0.00003 0.00000 0.00582 0.00582 1.39637 A55 1.77385 0.00003 0.00000 0.00004 0.00006 1.77391 A56 1.55671 0.00004 0.00000 0.00875 0.00874 1.56544 A57 1.48474 0.00002 0.00000 -0.00587 -0.00583 1.47890 A58 2.01799 -0.00003 0.00000 -0.00280 -0.00286 2.01513 A59 2.09564 -0.00002 0.00000 -0.00124 -0.00125 2.09439 A60 2.11538 0.00002 0.00000 0.00075 0.00077 2.11615 A61 2.00262 -0.00002 0.00000 0.00004 0.00004 2.00265 D1 2.70625 -0.00003 0.00000 -0.00929 -0.00927 2.69698 D2 0.00991 -0.00001 0.00000 -0.00973 -0.00973 0.00018 D3 -1.32130 -0.00005 0.00000 -0.00778 -0.00780 -1.32910 D4 0.00746 -0.00001 0.00000 -0.00729 -0.00729 0.00017 D5 -2.68888 0.00000 0.00000 -0.00774 -0.00775 -2.69663 D6 2.26310 -0.00003 0.00000 -0.00578 -0.00582 2.25727 D7 -1.38453 -0.00004 0.00000 -0.00952 -0.00953 -1.39406 D8 2.20231 -0.00002 0.00000 -0.00996 -0.00999 2.19232 D9 0.87110 -0.00006 0.00000 -0.00801 -0.00806 0.86304 D10 -1.78661 -0.00004 0.00000 -0.01390 -0.01389 -1.80050 D11 1.80023 -0.00002 0.00000 -0.01435 -0.01435 1.78588 D12 0.46902 -0.00006 0.00000 -0.01240 -0.01242 0.45660 D13 -2.24557 -0.00003 0.00000 -0.01135 -0.01132 -2.25689 D14 1.34127 -0.00002 0.00000 -0.01180 -0.01178 1.32949 D15 0.01006 -0.00005 0.00000 -0.00985 -0.00985 0.00021 D16 2.16036 0.00000 0.00000 0.01051 0.01052 2.17087 D17 -1.93537 -0.00001 0.00000 0.01239 0.01237 -1.92300 D18 -2.34594 0.00003 0.00000 -0.00016 -0.00015 -2.34608 D19 2.52826 -0.00003 0.00000 0.00005 0.00006 2.52832 D20 3.04737 0.00000 0.00000 0.01177 0.01175 3.05911 D21 2.59826 0.00001 0.00000 -0.00031 -0.00031 2.59794 D22 3.05963 -0.00004 0.00000 -0.00026 -0.00026 3.05937 D23 -3.10959 0.00000 0.00000 0.01535 0.01536 -3.09423 D24 -0.80367 0.00002 0.00000 0.01217 0.01217 -0.79150 D25 -2.30982 0.00000 0.00000 0.00101 0.00100 -2.30882 D26 -2.87409 0.00001 0.00000 0.00111 0.00110 -2.87299 D27 2.37799 0.00000 0.00000 -0.00664 -0.00664 2.37135 D28 1.90337 0.00004 0.00000 0.01233 0.01234 1.91571 D29 -0.07686 0.00004 0.00000 0.00796 0.00798 -0.06889 D30 -1.24207 0.00001 0.00000 -0.00404 -0.00406 -1.24613 D31 -1.71669 0.00005 0.00000 0.01494 0.01492 -1.70177 D32 2.58626 0.00005 0.00000 0.01057 0.01056 2.59682 D33 -2.03457 -0.00003 0.00000 -0.01511 -0.01512 -2.04968 D34 -2.50919 0.00001 0.00000 0.00387 0.00386 -2.50533 D35 1.79376 0.00001 0.00000 -0.00050 -0.00050 1.79326 D36 -2.56787 -0.00003 0.00000 -0.01558 -0.01559 -2.58346 D37 -3.04250 0.00000 0.00000 0.00339 0.00339 -3.03910 D38 1.26045 0.00000 0.00000 -0.00098 -0.00097 1.25948 D39 -3.09525 -0.00003 0.00000 -0.01565 -0.01566 -3.11090 D40 2.71332 0.00000 0.00000 0.00332 0.00332 2.71664 D41 0.73308 0.00001 0.00000 -0.00104 -0.00104 0.73204 D42 2.08931 -0.00002 0.00000 0.01148 0.01147 2.10078 D43 -0.08225 0.00002 0.00000 0.01194 0.01195 -0.07030 D44 -2.20412 -0.00001 0.00000 0.01450 0.01449 -2.18963 D45 1.90751 0.00003 0.00000 0.01496 0.01496 1.92247 D46 -1.76263 -0.00007 0.00000 -0.00331 -0.00332 -1.76595 D47 2.34900 -0.00003 0.00000 -0.00285 -0.00285 2.34616 D48 1.07480 0.00005 0.00000 0.01595 0.01597 1.09076 D49 -1.02157 -0.00002 0.00000 0.00968 0.00968 -1.01189 D50 1.98621 0.00001 0.00000 -0.00712 -0.00713 1.97908 D51 0.01235 -0.00001 0.00000 -0.00111 -0.00111 0.01124 D52 -2.71631 0.00001 0.00000 -0.00020 -0.00020 -2.71651 D53 -0.97705 0.00002 0.00000 -0.00636 -0.00636 -0.98341 D54 -2.95091 0.00000 0.00000 -0.00035 -0.00033 -2.95124 D55 0.60362 0.00002 0.00000 0.00056 0.00058 0.60420 D56 -0.34497 0.00002 0.00000 -0.00793 -0.00791 -0.35288 D57 -1.07748 0.00003 0.00000 -0.00480 -0.00478 -1.08225 D58 1.88776 0.00001 0.00000 -0.00536 -0.00535 1.88241 D59 0.73471 0.00000 0.00000 -0.00530 -0.00530 0.72941 D60 0.00221 0.00001 0.00000 -0.00217 -0.00217 0.00004 D61 2.96744 -0.00002 0.00000 -0.00273 -0.00275 2.96470 D62 -2.23074 0.00001 0.00000 -0.00453 -0.00452 -2.23525 D63 -2.96324 0.00002 0.00000 -0.00139 -0.00139 -2.96463 D64 0.00199 -0.00001 0.00000 -0.00195 -0.00196 0.00003 D65 1.49088 -0.00006 0.00000 -0.00108 -0.00113 1.48975 D66 2.95398 -0.00001 0.00000 -0.00268 -0.00270 2.95128 D67 -0.60016 -0.00006 0.00000 -0.00396 -0.00396 -0.60412 D68 -1.47225 -0.00003 0.00000 -0.00044 -0.00048 -1.47273 D69 -0.00915 0.00002 0.00000 -0.00204 -0.00205 -0.01120 D70 2.71990 -0.00003 0.00000 -0.00332 -0.00331 2.71658 Item Value Threshold Converged? Maximum Force 0.000269 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.029353 0.000060 NO RMS Displacement 0.005715 0.000040 NO Predicted change in Energy=-5.913938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519776 1.165849 0.828885 2 6 0 -0.278390 0.864012 0.299397 3 1 0 -2.079012 0.402059 1.389565 4 1 0 -2.132651 1.958825 0.376354 5 1 0 0.096153 1.417025 -0.574168 6 1 0 0.149647 -0.139896 0.438799 7 6 0 -0.457851 3.300338 2.120265 8 6 0 -1.292121 2.308315 2.599257 9 1 0 -0.843124 4.325646 2.000414 10 1 0 -2.336661 2.541659 2.848330 11 1 0 -0.888169 1.414192 3.098319 12 6 0 0.796624 2.995069 1.585405 13 6 0 1.246896 1.690408 1.516677 14 1 0 1.352031 3.791470 1.064519 15 1 0 2.148409 1.450174 0.936066 16 1 0 0.992002 0.956560 2.296557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382933 0.000000 3 H 1.100220 2.155019 0.000000 4 H 1.099641 2.154721 1.858223 0.000000 5 H 2.154733 1.099647 3.101250 2.482863 0.000000 6 H 2.155020 1.100218 2.482860 3.101196 1.858216 7 C 2.711345 3.046876 3.400310 2.765111 3.333731 8 C 2.119262 2.898796 2.390892 2.402068 3.576637 9 H 3.437245 3.898114 4.158736 3.146790 3.996347 10 H 2.576492 3.680766 2.602358 2.547936 4.347054 11 H 2.368740 2.916932 2.315676 3.042113 3.802112 12 C 3.046978 2.711250 3.877027 3.334105 2.764894 13 C 2.898739 2.119245 3.568986 3.576831 2.402203 14 H 3.898292 3.437105 4.833820 3.996894 3.146508 15 H 3.680748 2.576487 4.378961 4.347353 2.548265 16 H 2.916657 2.368778 3.249805 3.801996 3.042308 6 7 8 9 10 6 H 0.000000 7 C 3.877061 0.000000 8 C 3.569316 1.381865 0.000000 9 H 4.833767 1.101842 2.151706 0.000000 10 H 4.379304 2.153044 1.098886 2.476333 0.000000 11 H 3.250430 2.167790 1.100771 3.111911 1.852513 12 C 3.400190 1.397488 2.421236 2.152078 3.408524 13 C 2.390772 2.421230 2.828497 3.398038 3.916606 14 H 4.158472 2.152088 3.398045 2.445393 4.283743 15 H 2.602047 3.408523 3.916613 4.283742 4.996393 16 H 2.315825 2.761603 2.671346 3.847873 3.727867 11 12 13 14 15 11 H 0.000000 12 C 2.761631 0.000000 13 C 2.671401 1.381885 0.000000 14 H 3.847894 1.101841 2.151734 0.000000 15 H 3.727927 2.153059 1.098885 2.476365 0.000000 16 H 2.094586 2.167816 1.100780 3.111953 1.852531 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 1.456055 -0.691418 -0.251968 2 6 0 1.455924 0.691515 -0.252211 3 1 0 2.000848 -1.241191 0.529973 4 1 0 1.300872 -1.241555 -1.191372 5 1 0 1.300477 1.241308 -1.191778 6 1 0 2.000750 1.241669 0.529439 7 6 0 -1.255057 -0.698754 -0.286698 8 6 0 -0.383704 -1.414287 0.512242 9 1 0 -1.843006 -1.222678 -1.057331 10 1 0 -0.272166 -2.498222 0.370140 11 1 0 -0.089435 -1.047405 1.507481 12 6 0 -1.255098 0.698734 -0.286631 13 6 0 -0.383727 1.414210 0.512378 14 1 0 -1.843096 1.222715 -1.057186 15 1 0 -0.272257 2.498171 0.370420 16 1 0 -0.089354 1.047182 1.507541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763625 3.8583477 2.4541562 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994194760 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654648312 A.U. after 12 cycles Convg = 0.6289D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.38D-09 Max=1.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000014274 0.000004027 -0.000004889 2 6 -0.000007239 0.000005206 0.000008166 3 1 0.000001177 0.000001232 -0.000003290 4 1 0.000001054 -0.000003990 0.000000288 5 1 -0.000004422 -0.000004723 0.000005083 6 1 -0.000001575 0.000000027 -0.000000321 7 6 0.000013243 -0.000003058 -0.000005560 8 6 0.000002270 -0.000005955 -0.000003834 9 1 0.000000593 -0.000000102 0.000000473 10 1 0.000000419 0.000001317 0.000000690 11 1 -0.000000810 0.000003417 -0.000000439 12 6 -0.000007832 -0.000020661 0.000008667 13 6 -0.000014920 0.000015863 -0.000001245 14 1 -0.000000299 -0.000001907 0.000001511 15 1 0.000000047 0.000001246 0.000001270 16 1 0.000004019 0.000008061 -0.000006569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020661 RMS 0.000006374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017932 RMS 0.000002700 Search for a saddle point. Step number 17 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04814 0.00138 0.00546 0.00651 0.00756 Eigenvalues --- 0.00870 0.00999 0.01118 0.01193 0.01355 Eigenvalues --- 0.01395 0.01510 0.01566 0.01688 0.01708 Eigenvalues --- 0.02144 0.02368 0.02601 0.02835 0.03008 Eigenvalues --- 0.03182 0.03459 0.04158 0.04495 0.05808 Eigenvalues --- 0.06913 0.08176 0.09726 0.23645 0.24901 Eigenvalues --- 0.27490 0.28634 0.30222 0.34439 0.35161 Eigenvalues --- 0.35513 0.35888 0.36458 0.37891 0.47343 Eigenvalues --- 0.48755 0.54088 Eigenvectors required to have negative eigenvalues: R5 R12 D67 R8 D55 1 0.37154 0.36087 0.19726 0.19617 -0.19291 R14 R16 D1 D52 D70 1 0.19235 0.16733 0.15662 -0.15561 0.14881 RFO step: Lambda0=2.200186561D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011361 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 2.61336 -0.00001 0.00000 -0.00004 -0.00004 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 5.12370 0.00000 0.00000 -0.00004 -0.00004 5.12366 R5 4.00482 0.00000 0.00000 0.00001 0.00001 4.00483 R6 4.47627 0.00000 0.00000 0.00001 0.00001 4.47628 R7 5.75795 0.00000 0.00000 -0.00006 -0.00006 5.75789 R8 5.47782 -0.00001 0.00000 0.00006 0.00006 5.47788 R9 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 5.12352 0.00000 0.00000 0.00014 0.00014 5.12366 R12 4.00479 0.00000 0.00000 0.00004 0.00004 4.00483 R13 4.47634 0.00000 0.00000 -0.00006 -0.00006 4.47628 R14 4.51813 0.00000 0.00000 -0.00010 -0.00010 4.51803 R15 5.22530 0.00000 0.00000 -0.00010 -0.00010 5.22521 R16 4.53925 0.00000 0.00000 0.00015 0.00015 4.53940 R17 4.53951 0.00000 0.00000 -0.00011 -0.00011 4.53940 R18 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R19 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R20 2.64087 -0.00001 0.00000 -0.00002 -0.00002 2.64085 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R22 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R23 2.61138 -0.00002 0.00000 -0.00005 -0.00005 2.61134 R24 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R26 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08015 A1 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A2 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A3 1.57340 0.00000 0.00000 0.00008 0.00008 1.57348 A4 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91884 A5 1.72172 0.00000 0.00000 -0.00012 -0.00012 1.72161 A6 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A7 2.09772 0.00000 0.00000 -0.00004 -0.00004 2.09768 A8 1.28708 0.00000 0.00000 0.00004 0.00004 1.28711 A9 2.31401 0.00000 0.00000 0.00008 0.00008 2.31409 A10 2.08271 0.00000 0.00000 0.00017 0.00017 2.08288 A11 2.05701 0.00000 0.00000 0.00010 0.00010 2.05711 A12 1.66390 0.00000 0.00000 -0.00011 -0.00011 1.66378 A13 2.09335 0.00000 0.00000 -0.00015 -0.00015 2.09320 A14 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A15 0.89016 0.00000 0.00000 -0.00001 -0.00001 0.89016 A16 0.91131 0.00000 0.00000 0.00001 0.00001 0.91132 A17 1.16114 0.00000 0.00000 0.00000 0.00000 1.16114 A18 1.04312 0.00000 0.00000 0.00000 0.00000 1.04312 A19 1.04628 0.00000 0.00000 0.00000 0.00000 1.04628 A20 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A21 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09424 A22 1.72144 0.00000 0.00000 0.00016 0.00016 1.72161 A23 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A24 1.41666 0.00000 0.00000 0.00009 0.00009 1.41675 A25 2.05721 0.00000 0.00000 -0.00010 -0.00010 2.05711 A26 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A27 1.57382 0.00000 0.00000 0.00005 0.00005 1.57387 A28 1.28718 0.00000 0.00000 -0.00007 -0.00007 1.28711 A29 0.87204 0.00000 0.00000 -0.00003 -0.00003 0.87201 A30 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A31 1.74271 0.00000 0.00000 0.00000 0.00000 1.74271 A32 1.76843 0.00000 0.00000 -0.00008 -0.00008 1.76834 A33 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A35 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A36 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A37 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A38 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A39 1.54193 0.00000 0.00000 -0.00007 -0.00007 1.54186 A40 1.26877 0.00000 0.00000 0.00008 0.00008 1.26885 A41 1.47870 0.00000 0.00000 0.00010 0.00010 1.47880 A42 2.01505 0.00000 0.00000 0.00001 0.00001 2.01506 A43 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A44 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A45 2.00264 0.00000 0.00000 0.00001 0.00001 2.00265 A46 2.34585 0.00000 0.00000 -0.00004 -0.00004 2.34581 A47 1.56811 0.00000 0.00000 0.00001 0.00001 1.56811 A48 2.14570 0.00000 0.00000 0.00006 0.00006 2.14576 A49 2.11503 0.00000 0.00000 0.00004 0.00004 2.11507 A50 2.06636 0.00000 0.00000 -0.00002 -0.00002 2.06635 A51 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A52 0.81712 0.00000 0.00000 -0.00001 -0.00001 0.81711 A53 2.23710 0.00000 0.00000 -0.00002 -0.00002 2.23708 A54 1.39637 0.00000 0.00000 0.00010 0.00010 1.39647 A55 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A56 1.56544 0.00000 0.00000 0.00019 0.00019 1.56563 A57 1.47890 0.00000 0.00000 -0.00010 -0.00010 1.47880 A58 2.01513 0.00000 0.00000 -0.00007 -0.00007 2.01506 A59 2.09439 0.00000 0.00000 0.00000 0.00000 2.09438 A60 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A61 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 D1 2.69698 0.00000 0.00000 -0.00019 -0.00019 2.69679 D2 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D3 -1.32910 0.00000 0.00000 -0.00019 -0.00019 -1.32929 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 -2.69663 0.00000 0.00000 -0.00016 -0.00016 -2.69679 D6 2.25727 0.00000 0.00000 -0.00017 -0.00017 2.25710 D7 -1.39406 0.00000 0.00000 -0.00018 -0.00018 -1.39424 D8 2.19232 0.00000 0.00000 -0.00017 -0.00017 2.19215 D9 0.86304 0.00000 0.00000 -0.00018 -0.00018 0.86286 D10 -1.80050 0.00000 0.00000 -0.00027 -0.00027 -1.80077 D11 1.78588 0.00000 0.00000 -0.00026 -0.00026 1.78562 D12 0.45660 0.00000 0.00000 -0.00027 -0.00027 0.45633 D13 -2.25689 0.00000 0.00000 -0.00021 -0.00021 -2.25710 D14 1.32949 0.00000 0.00000 -0.00020 -0.00020 1.32929 D15 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D16 2.17087 0.00000 0.00000 0.00021 0.00021 2.17109 D17 -1.92300 0.00000 0.00000 0.00025 0.00025 -1.92275 D18 -2.34608 0.00000 0.00000 -0.00001 -0.00001 -2.34609 D19 2.52832 0.00000 0.00000 -0.00001 -0.00001 2.52831 D20 3.05911 0.00000 0.00000 0.00024 0.00024 3.05936 D21 2.59794 0.00000 0.00000 -0.00001 -0.00001 2.59793 D22 3.05937 0.00000 0.00000 -0.00001 -0.00001 3.05936 D23 -3.09423 0.00000 0.00000 0.00029 0.00029 -3.09393 D24 -0.79150 0.00000 0.00000 0.00020 0.00020 -0.79130 D25 -2.30882 0.00000 0.00000 0.00001 0.00001 -2.30882 D26 -2.87299 0.00000 0.00000 0.00001 0.00001 -2.87298 D27 2.37135 0.00000 0.00000 -0.00014 -0.00014 2.37121 D28 1.91571 0.00000 0.00000 0.00021 0.00021 1.91592 D29 -0.06889 0.00000 0.00000 0.00014 0.00014 -0.06874 D30 -1.24613 0.00000 0.00000 -0.00013 -0.00013 -1.24626 D31 -1.70177 0.00000 0.00000 0.00022 0.00022 -1.70155 D32 2.59682 0.00000 0.00000 0.00016 0.00016 2.59697 D33 -2.04968 0.00000 0.00000 -0.00031 -0.00031 -2.05000 D34 -2.50533 0.00000 0.00000 0.00004 0.00004 -2.50529 D35 1.79326 0.00000 0.00000 -0.00003 -0.00003 1.79323 D36 -2.58346 0.00000 0.00000 -0.00032 -0.00032 -2.58378 D37 -3.03910 0.00000 0.00000 0.00003 0.00003 -3.03907 D38 1.25948 0.00000 0.00000 -0.00003 -0.00003 1.25945 D39 -3.11090 0.00000 0.00000 -0.00032 -0.00032 -3.11122 D40 2.71664 0.00000 0.00000 0.00004 0.00004 2.71668 D41 0.73204 0.00000 0.00000 -0.00003 -0.00003 0.73201 D42 2.10078 0.00000 0.00000 0.00023 0.00023 2.10101 D43 -0.07030 0.00000 0.00000 0.00022 0.00022 -0.07008 D44 -2.18963 0.00000 0.00000 0.00028 0.00028 -2.18935 D45 1.92247 0.00000 0.00000 0.00027 0.00027 1.92275 D46 -1.76595 0.00000 0.00000 -0.00006 -0.00006 -1.76601 D47 2.34616 0.00000 0.00000 -0.00007 -0.00007 2.34609 D48 1.09076 0.00000 0.00000 0.00028 0.00028 1.09105 D49 -1.01189 0.00000 0.00000 0.00017 0.00017 -1.01172 D50 1.97908 0.00000 0.00000 -0.00013 -0.00013 1.97895 D51 0.01124 0.00000 0.00000 -0.00001 -0.00001 0.01123 D52 -2.71651 0.00000 0.00000 -0.00001 -0.00001 -2.71651 D53 -0.98341 0.00000 0.00000 -0.00013 -0.00013 -0.98353 D54 -2.95124 0.00000 0.00000 -0.00001 -0.00001 -2.95126 D55 0.60420 0.00000 0.00000 -0.00001 -0.00001 0.60419 D56 -0.35288 0.00000 0.00000 -0.00016 -0.00016 -0.35304 D57 -1.08225 0.00000 0.00000 -0.00009 -0.00009 -1.08235 D58 1.88241 0.00000 0.00000 -0.00009 -0.00009 1.88232 D59 0.72941 0.00000 0.00000 -0.00010 -0.00010 0.72931 D60 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D61 2.96470 0.00000 0.00000 -0.00003 -0.00003 2.96467 D62 -2.23525 0.00000 0.00000 -0.00010 -0.00010 -2.23536 D63 -2.96463 0.00000 0.00000 -0.00004 -0.00004 -2.96467 D64 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D65 1.48975 0.00000 0.00000 -0.00002 -0.00002 1.48973 D66 2.95128 0.00000 0.00000 -0.00002 -0.00002 2.95126 D67 -0.60412 0.00000 0.00000 -0.00007 -0.00007 -0.60419 D68 -1.47273 0.00000 0.00000 -0.00002 -0.00002 -1.47275 D69 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D70 2.71658 0.00000 0.00000 -0.00007 -0.00007 2.71651 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000599 0.000060 NO RMS Displacement 0.000114 0.000040 NO Predicted change in Energy=-3.421559D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519784 1.165934 0.828810 2 6 0 -0.278404 0.863895 0.299473 3 1 0 -2.079202 0.402242 1.389439 4 1 0 -2.132498 1.958982 0.376199 5 1 0 0.096246 1.416708 -0.574161 6 1 0 0.149527 -0.140028 0.439086 7 6 0 -0.457865 3.300317 2.120328 8 6 0 -1.292110 2.308257 2.599275 9 1 0 -0.843149 4.325630 2.000556 10 1 0 -2.336640 2.541589 2.848402 11 1 0 -0.888137 1.414105 3.098257 12 6 0 0.796589 2.995097 1.585416 13 6 0 1.246921 1.690487 1.516606 14 1 0 1.351947 3.791543 1.064545 15 1 0 2.148414 1.450333 0.935928 16 1 0 0.992152 0.956613 2.296482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382914 0.000000 3 H 1.100218 2.155000 0.000000 4 H 1.099636 2.154708 1.858207 0.000000 5 H 2.154708 1.099636 3.101200 2.482850 0.000000 6 H 2.155000 1.100218 2.482834 3.101200 1.858207 7 C 2.711324 3.046944 3.400260 2.765061 3.333960 8 C 2.119265 2.898771 2.390839 2.402147 3.576743 9 H 3.437223 3.898234 4.158637 3.146741 3.996681 10 H 2.576515 3.680765 2.602240 2.548115 4.347209 11 H 2.368746 2.916796 2.315720 3.042191 3.802061 12 C 3.046944 2.711324 3.877044 3.333960 2.765060 13 C 2.898771 2.119265 3.569151 3.576743 2.402147 14 H 3.898234 3.437223 4.833808 3.996681 3.146741 15 H 3.680765 2.576515 4.379144 4.347209 2.548115 16 H 2.916796 2.368746 3.250119 3.802061 3.042191 6 7 8 9 10 6 H 0.000000 7 C 3.877045 0.000000 8 C 3.569151 1.381861 0.000000 9 H 4.833808 1.101842 2.151703 0.000000 10 H 4.379144 2.153035 1.098886 2.476320 0.000000 11 H 3.250119 2.167781 1.100766 3.111904 1.852514 12 C 3.400260 1.397478 2.421224 2.152069 3.408508 13 C 2.390839 2.421224 2.828514 3.398025 3.916627 14 H 4.158637 2.152069 3.398025 2.445366 4.283715 15 H 2.602239 3.408508 3.916627 4.283715 4.996409 16 H 2.315720 2.761617 2.671419 3.847880 3.727952 11 12 13 14 15 11 H 0.000000 12 C 2.761617 0.000000 13 C 2.671419 1.381861 0.000000 14 H 3.847880 1.101842 2.151703 0.000000 15 H 3.727952 2.153035 1.098886 2.476320 0.000000 16 H 2.094668 2.167781 1.100766 3.111904 1.852514 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 1.456006 -0.691457 -0.252079 2 6 0 1.456006 0.691457 -0.252079 3 1 0 2.000799 -1.241417 0.529729 4 1 0 1.300726 -1.241425 -1.191559 5 1 0 1.300726 1.241425 -1.191560 6 1 0 2.000799 1.241417 0.529729 7 6 0 -1.255088 -0.698739 -0.286647 8 6 0 -0.383720 -1.414257 0.512284 9 1 0 -1.843090 -1.222683 -1.057226 10 1 0 -0.272237 -2.498205 0.370228 11 1 0 -0.089389 -1.047334 1.507483 12 6 0 -1.255088 0.698739 -0.286647 13 6 0 -0.383720 1.414257 0.512284 14 1 0 -1.843090 1.222683 -1.057226 15 1 0 -0.272237 2.498205 0.370229 16 1 0 -0.089389 1.047334 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764089 3.8583169 2.4541248 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994641166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654644889 A.U. after 9 cycles Convg = 0.6506D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000000003 0.000000015 0.000000013 2 6 0.000000015 0.000000002 0.000000009 3 1 0.000000001 0.000000001 -0.000000001 4 1 0.000000000 -0.000000004 -0.000000004 5 1 -0.000000002 -0.000000002 0.000000000 6 1 -0.000000001 -0.000000001 -0.000000002 7 6 0.000000020 0.000000004 -0.000000011 8 6 -0.000000005 -0.000000016 -0.000000010 9 1 0.000000001 0.000000000 0.000000002 10 1 0.000000000 0.000000001 0.000000001 11 1 0.000000000 0.000000002 0.000000001 12 6 -0.000000017 0.000000002 0.000000008 13 6 -0.000000012 -0.000000008 -0.000000010 14 1 0.000000001 0.000000000 0.000000002 15 1 0.000000000 0.000000001 0.000000002 16 1 0.000000003 0.000000004 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000020 RMS 0.000000007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000015 RMS 0.000000002 Search for a saddle point. Step number 18 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04813 0.00138 0.00546 0.00651 0.00756 Eigenvalues --- 0.00870 0.00999 0.01118 0.01193 0.01355 Eigenvalues --- 0.01395 0.01510 0.01566 0.01688 0.01708 Eigenvalues --- 0.02144 0.02368 0.02601 0.02835 0.03008 Eigenvalues --- 0.03182 0.03459 0.04158 0.04495 0.05807 Eigenvalues --- 0.06912 0.08176 0.09726 0.23645 0.24902 Eigenvalues --- 0.27491 0.28635 0.30224 0.34440 0.35161 Eigenvalues --- 0.35513 0.35888 0.36458 0.37892 0.47344 Eigenvalues --- 0.48759 0.54091 Eigenvectors required to have negative eigenvalues: R5 R12 D67 R8 D55 1 0.37154 0.36086 0.19727 0.19617 -0.19291 R14 R16 D1 D52 D70 1 0.19234 0.16734 0.15665 -0.15560 0.14883 RFO step: Lambda0=4.149458555D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R4 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R5 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R6 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R7 5.75789 0.00000 0.00000 0.00000 0.00000 5.75789 R8 5.47788 0.00000 0.00000 0.00000 0.00000 5.47788 R9 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R12 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R13 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R14 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R15 5.22521 0.00000 0.00000 0.00000 0.00000 5.22521 R16 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R17 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R18 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R19 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R20 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R22 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R23 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R24 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R26 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A1 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A2 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A3 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A4 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A5 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A6 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A7 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A8 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A9 2.31409 0.00000 0.00000 0.00000 0.00000 2.31409 A10 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A11 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A12 1.66378 0.00000 0.00000 0.00000 0.00000 1.66378 A13 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A14 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A15 0.89016 0.00000 0.00000 0.00000 0.00000 0.89016 A16 0.91132 0.00000 0.00000 0.00000 0.00000 0.91132 A17 1.16114 0.00000 0.00000 0.00000 0.00000 1.16114 A18 1.04312 0.00000 0.00000 0.00000 0.00000 1.04312 A19 1.04628 0.00000 0.00000 0.00000 0.00000 1.04628 A20 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A21 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A22 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A23 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A24 1.41675 0.00000 0.00000 0.00000 0.00000 1.41675 A25 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A26 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A27 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A28 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A29 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A30 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A31 1.74271 0.00000 0.00000 0.00000 0.00000 1.74271 A32 1.76834 0.00000 0.00000 0.00000 0.00000 1.76834 A33 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A35 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A36 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A37 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A38 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A39 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A40 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A41 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A42 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A43 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A44 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A45 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A46 2.34581 0.00000 0.00000 0.00000 0.00000 2.34581 A47 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A48 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A51 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A52 0.81711 0.00000 0.00000 0.00000 0.00000 0.81711 A53 2.23708 0.00000 0.00000 0.00000 0.00000 2.23708 A54 1.39647 0.00000 0.00000 0.00000 0.00000 1.39647 A55 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A56 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A57 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A58 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A59 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A60 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A61 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 2.69679 0.00000 0.00000 0.00000 0.00000 2.69679 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.32929 0.00000 0.00000 0.00000 0.00000 -1.32929 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 D6 2.25710 0.00000 0.00000 0.00000 0.00000 2.25710 D7 -1.39424 0.00000 0.00000 0.00000 0.00000 -1.39424 D8 2.19215 0.00000 0.00000 0.00000 0.00000 2.19215 D9 0.86286 0.00000 0.00000 0.00000 0.00000 0.86286 D10 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D11 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D12 0.45633 0.00000 0.00000 0.00000 0.00000 0.45633 D13 -2.25710 0.00000 0.00000 0.00000 0.00000 -2.25710 D14 1.32929 0.00000 0.00000 0.00000 0.00000 1.32929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.17109 0.00000 0.00000 0.00000 0.00000 2.17109 D17 -1.92275 0.00000 0.00000 0.00000 0.00000 -1.92275 D18 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D19 2.52831 0.00000 0.00000 0.00000 0.00000 2.52831 D20 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D21 2.59793 0.00000 0.00000 0.00000 0.00000 2.59793 D22 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D23 -3.09393 0.00000 0.00000 0.00000 0.00000 -3.09393 D24 -0.79130 0.00000 0.00000 0.00000 0.00000 -0.79130 D25 -2.30882 0.00000 0.00000 0.00000 0.00000 -2.30882 D26 -2.87298 0.00000 0.00000 0.00000 0.00000 -2.87298 D27 2.37121 0.00000 0.00000 0.00000 0.00000 2.37121 D28 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 D29 -0.06874 0.00000 0.00000 0.00000 0.00000 -0.06874 D30 -1.24626 0.00000 0.00000 0.00000 0.00000 -1.24626 D31 -1.70155 0.00000 0.00000 0.00000 0.00000 -1.70155 D32 2.59697 0.00000 0.00000 0.00000 0.00000 2.59697 D33 -2.05000 0.00000 0.00000 0.00000 0.00000 -2.05000 D34 -2.50529 0.00000 0.00000 0.00000 0.00000 -2.50529 D35 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 D36 -2.58378 0.00000 0.00000 0.00000 0.00000 -2.58378 D37 -3.03907 0.00000 0.00000 0.00000 0.00000 -3.03907 D38 1.25945 0.00000 0.00000 0.00000 0.00000 1.25945 D39 -3.11122 0.00000 0.00000 0.00000 0.00000 -3.11122 D40 2.71668 0.00000 0.00000 0.00000 0.00000 2.71668 D41 0.73201 0.00000 0.00000 0.00000 0.00000 0.73201 D42 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 D43 -0.07008 0.00000 0.00000 0.00000 0.00000 -0.07008 D44 -2.18935 0.00000 0.00000 0.00000 0.00000 -2.18935 D45 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 D46 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D47 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D48 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D49 -1.01172 0.00000 0.00000 0.00000 0.00000 -1.01172 D50 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 D51 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D52 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D53 -0.98353 0.00000 0.00000 0.00000 0.00000 -0.98353 D54 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D55 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D56 -0.35304 0.00000 0.00000 0.00000 0.00000 -0.35304 D57 -1.08235 0.00000 0.00000 0.00000 0.00000 -1.08235 D58 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 D59 0.72931 0.00000 0.00000 0.00000 0.00000 0.72931 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D62 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D63 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 1.48973 0.00000 0.00000 0.00000 0.00000 1.48973 D66 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D67 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D68 -1.47275 0.00000 0.00000 0.00000 0.00000 -1.47275 D69 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D70 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy= 1.192666D-16 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1193 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3687 -DE/DX = 0.0 ! ! R7 R(1,12) 3.0469 -DE/DX = 0.0 ! ! R8 R(1,13) 2.8988 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R10 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7113 -DE/DX = 0.0 ! ! R12 R(2,13) 2.1193 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3687 -DE/DX = 0.0 ! ! R14 R(3,8) 2.3908 -DE/DX = 0.0 ! ! R15 R(4,7) 2.7651 -DE/DX = 0.0 ! ! R16 R(4,8) 2.4021 -DE/DX = 0.0 ! ! R17 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R19 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R20 R(7,12) 1.3975 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R22 R(8,11) 1.1008 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R24 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1539 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.9416 -DE/DX = 0.0 ! ! A5 A(2,1,11) 98.6408 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.2787 -DE/DX = 0.0 ! ! A7 A(3,1,7) 120.1883 -DE/DX = 0.0 ! ! A8 A(3,1,11) 73.7462 -DE/DX = 0.0 ! ! A9 A(3,1,12) 132.5877 -DE/DX = 0.0 ! ! A10 A(3,1,13) 119.3405 -DE/DX = 0.0 ! ! A11 A(4,1,11) 117.8637 -DE/DX = 0.0 ! ! A12 A(4,1,12) 95.3278 -DE/DX = 0.0 ! ! A13 A(4,1,13) 119.9318 -DE/DX = 0.0 ! ! A14 A(7,1,11) 49.9625 -DE/DX = 0.0 ! ! A15 A(7,1,13) 51.0022 -DE/DX = 0.0 ! ! A16 A(8,1,12) 52.2146 -DE/DX = 0.0 ! ! A17 A(8,1,13) 66.5284 -DE/DX = 0.0 ! ! A18 A(11,1,12) 59.7666 -DE/DX = 0.0 ! ! A19 A(11,1,13) 59.9475 -DE/DX = 0.0 ! ! A20 A(1,2,5) 120.009 -DE/DX = 0.0 ! ! A21 A(1,2,6) 119.991 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.6407 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.2787 -DE/DX = 0.0 ! ! A24 A(5,2,12) 81.174 -DE/DX = 0.0 ! ! A25 A(5,2,16) 117.8637 -DE/DX = 0.0 ! ! A26 A(6,2,12) 120.1883 -DE/DX = 0.0 ! ! A27 A(6,2,13) 90.1763 -DE/DX = 0.0 ! ! A28 A(6,2,16) 73.7462 -DE/DX = 0.0 ! ! A29 A(12,2,16) 49.9625 -DE/DX = 0.0 ! ! A30 A(1,7,9) 122.9429 -DE/DX = 0.0 ! ! A31 A(4,7,9) 99.8499 -DE/DX = 0.0 ! ! A32 A(4,7,12) 101.3187 -DE/DX = 0.0 ! ! A33 A(8,7,9) 119.6451 -DE/DX = 0.0 ! ! A34 A(8,7,12) 121.1843 -DE/DX = 0.0 ! ! A35 A(9,7,12) 118.393 -DE/DX = 0.0 ! ! A36 A(1,8,10) 101.6382 -DE/DX = 0.0 ! ! A37 A(3,8,4) 45.6213 -DE/DX = 0.0 ! ! A38 A(3,8,7) 126.5622 -DE/DX = 0.0 ! ! A39 A(3,8,10) 88.3422 -DE/DX = 0.0 ! ! A40 A(3,8,11) 72.7 -DE/DX = 0.0 ! ! A41 A(4,8,10) 84.7293 -DE/DX = 0.0 ! ! A42 A(4,8,11) 115.4545 -DE/DX = 0.0 ! ! A43 A(7,8,10) 119.9991 -DE/DX = 0.0 ! ! A44 A(7,8,11) 121.2464 -DE/DX = 0.0 ! ! A45 A(10,8,11) 114.7432 -DE/DX = 0.0 ! ! A46 A(1,12,14) 134.4049 -DE/DX = 0.0 ! ! A47 A(2,12,7) 89.8461 -DE/DX = 0.0 ! ! A48 A(2,12,14) 122.9429 -DE/DX = 0.0 ! ! A49 A(7,12,13) 121.1843 -DE/DX = 0.0 ! ! A50 A(7,12,14) 118.393 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.6451 -DE/DX = 0.0 ! ! A52 A(1,13,5) 46.8167 -DE/DX = 0.0 ! ! A53 A(1,13,15) 128.1751 -DE/DX = 0.0 ! ! A54 A(1,13,16) 80.012 -DE/DX = 0.0 ! ! A55 A(2,13,15) 101.6382 -DE/DX = 0.0 ! ! A56 A(5,13,12) 89.704 -DE/DX = 0.0 ! ! A57 A(5,13,15) 84.7293 -DE/DX = 0.0 ! ! A58 A(5,13,16) 115.4545 -DE/DX = 0.0 ! ! A59 A(12,13,15) 119.9991 -DE/DX = 0.0 ! ! A60 A(12,13,16) 121.2464 -DE/DX = 0.0 ! ! A61 A(15,13,16) 114.7432 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5149 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1625 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -154.5149 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3225 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -79.8843 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 125.6008 -DE/DX = 0.0 ! ! D9 D(7,1,2,16) 49.4382 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) -103.1766 -DE/DX = 0.0 ! ! D11 D(8,1,2,6) 102.3085 -DE/DX = 0.0 ! ! D12 D(8,1,2,16) 26.146 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) -129.3225 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) 76.1626 -DE/DX = 0.0 ! ! D15 D(11,1,2,16) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,9) 124.3942 -DE/DX = 0.0 ! ! D17 D(3,1,7,9) -110.1652 -DE/DX = 0.0 ! ! D18 D(11,1,7,9) -134.421 -DE/DX = 0.0 ! ! D19 D(13,1,7,9) 144.8615 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 175.2882 -DE/DX = 0.0 ! ! D21 D(12,1,8,10) 148.8507 -DE/DX = 0.0 ! ! D22 D(13,1,8,10) 175.2882 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) -177.2694 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -45.3384 -DE/DX = 0.0 ! ! D25 D(8,1,12,14) -132.2854 -DE/DX = 0.0 ! ! D26 D(11,1,12,14) -164.6097 -DE/DX = 0.0 ! ! D27 D(3,1,13,5) 135.8603 -DE/DX = 0.0 ! ! D28 D(3,1,13,15) 109.7743 -DE/DX = 0.0 ! ! D29 D(3,1,13,16) -3.9387 -DE/DX = 0.0 ! ! D30 D(4,1,13,5) -71.4054 -DE/DX = 0.0 ! ! D31 D(4,1,13,15) -97.4915 -DE/DX = 0.0 ! ! D32 D(4,1,13,16) 148.7956 -DE/DX = 0.0 ! ! D33 D(7,1,13,5) -117.4563 -DE/DX = 0.0 ! ! D34 D(7,1,13,15) -143.5423 -DE/DX = 0.0 ! ! D35 D(7,1,13,16) 102.7447 -DE/DX = 0.0 ! ! D36 D(8,1,13,5) -148.0399 -DE/DX = 0.0 ! ! D37 D(8,1,13,15) -174.1259 -DE/DX = 0.0 ! ! D38 D(8,1,13,16) 72.1611 -DE/DX = 0.0 ! ! D39 D(11,1,13,5) -178.2598 -DE/DX = 0.0 ! ! D40 D(11,1,13,15) 155.6542 -DE/DX = 0.0 ! ! D41 D(11,1,13,16) 41.9412 -DE/DX = 0.0 ! ! D42 D(5,2,12,7) 120.3788 -DE/DX = 0.0 ! ! D43 D(5,2,12,14) -4.0154 -DE/DX = 0.0 ! ! D44 D(6,2,12,7) -125.4406 -DE/DX = 0.0 ! ! D45 D(6,2,12,14) 110.1652 -DE/DX = 0.0 ! ! D46 D(16,2,12,7) -101.1848 -DE/DX = 0.0 ! ! D47 D(16,2,12,14) 134.421 -DE/DX = 0.0 ! ! D48 D(6,2,13,15) 62.5124 -DE/DX = 0.0 ! ! D49 D(1,4,7,8) -57.9673 -DE/DX = 0.0 ! ! D50 D(9,7,8,3) 113.3855 -DE/DX = 0.0 ! ! D51 D(9,7,8,10) 0.6434 -DE/DX = 0.0 ! ! D52 D(9,7,8,11) -155.6447 -DE/DX = 0.0 ! ! D53 D(12,7,8,3) -56.3524 -DE/DX = 0.0 ! ! D54 D(12,7,8,10) -169.0945 -DE/DX = 0.0 ! ! D55 D(12,7,8,11) 34.6175 -DE/DX = 0.0 ! ! D56 D(4,7,12,2) -20.2275 -DE/DX = 0.0 ! ! D57 D(4,7,12,13) -62.0138 -DE/DX = 0.0 ! ! D58 D(4,7,12,14) 107.849 -DE/DX = 0.0 ! ! D59 D(8,7,12,2) 41.7863 -DE/DX = 0.0 ! ! D60 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(8,7,12,14) 169.8628 -DE/DX = 0.0 ! ! D62 D(9,7,12,2) -128.0765 -DE/DX = 0.0 ! ! D63 D(9,7,12,13) -169.8628 -DE/DX = 0.0 ! ! D64 D(9,7,12,14) 0.0 -DE/DX = 0.0 ! ! D65 D(7,12,13,5) 85.3553 -DE/DX = 0.0 ! ! D66 D(7,12,13,15) 169.0945 -DE/DX = 0.0 ! ! D67 D(7,12,13,16) -34.6175 -DE/DX = 0.0 ! ! D68 D(14,12,13,5) -84.3825 -DE/DX = 0.0 ! ! D69 D(14,12,13,15) -0.6434 -DE/DX = 0.0 ! ! D70 D(14,12,13,16) 155.6447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519784 1.165934 0.828810 2 6 0 -0.278404 0.863895 0.299473 3 1 0 -2.079202 0.402242 1.389439 4 1 0 -2.132498 1.958982 0.376199 5 1 0 0.096246 1.416708 -0.574161 6 1 0 0.149527 -0.140028 0.439086 7 6 0 -0.457865 3.300317 2.120328 8 6 0 -1.292110 2.308257 2.599275 9 1 0 -0.843149 4.325630 2.000556 10 1 0 -2.336640 2.541589 2.848402 11 1 0 -0.888137 1.414105 3.098257 12 6 0 0.796589 2.995097 1.585416 13 6 0 1.246921 1.690487 1.516606 14 1 0 1.351947 3.791543 1.064545 15 1 0 2.148414 1.450333 0.935928 16 1 0 0.992152 0.956613 2.296482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382914 0.000000 3 H 1.100218 2.155000 0.000000 4 H 1.099636 2.154708 1.858207 0.000000 5 H 2.154708 1.099636 3.101200 2.482850 0.000000 6 H 2.155000 1.100218 2.482834 3.101200 1.858207 7 C 2.711324 3.046944 3.400260 2.765061 3.333960 8 C 2.119265 2.898771 2.390839 2.402147 3.576743 9 H 3.437223 3.898234 4.158637 3.146741 3.996681 10 H 2.576515 3.680765 2.602240 2.548115 4.347209 11 H 2.368746 2.916796 2.315720 3.042191 3.802061 12 C 3.046944 2.711324 3.877044 3.333960 2.765060 13 C 2.898771 2.119265 3.569151 3.576743 2.402147 14 H 3.898234 3.437223 4.833808 3.996681 3.146741 15 H 3.680765 2.576515 4.379144 4.347209 2.548115 16 H 2.916796 2.368746 3.250119 3.802061 3.042191 6 7 8 9 10 6 H 0.000000 7 C 3.877045 0.000000 8 C 3.569151 1.381861 0.000000 9 H 4.833808 1.101842 2.151703 0.000000 10 H 4.379144 2.153035 1.098886 2.476320 0.000000 11 H 3.250119 2.167781 1.100766 3.111904 1.852514 12 C 3.400260 1.397478 2.421224 2.152069 3.408508 13 C 2.390839 2.421224 2.828514 3.398025 3.916627 14 H 4.158637 2.152069 3.398025 2.445366 4.283715 15 H 2.602239 3.408508 3.916627 4.283715 4.996409 16 H 2.315720 2.761617 2.671419 3.847880 3.727952 11 12 13 14 15 11 H 0.000000 12 C 2.761617 0.000000 13 C 2.671419 1.381861 0.000000 14 H 3.847880 1.101842 2.151703 0.000000 15 H 3.727952 2.153035 1.098886 2.476320 0.000000 16 H 2.094668 2.167781 1.100766 3.111904 1.852514 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 1.456006 -0.691457 -0.252079 2 6 0 1.456006 0.691457 -0.252079 3 1 0 2.000799 -1.241417 0.529729 4 1 0 1.300726 -1.241425 -1.191559 5 1 0 1.300726 1.241425 -1.191560 6 1 0 2.000799 1.241417 0.529729 7 6 0 -1.255088 -0.698739 -0.286647 8 6 0 -0.383720 -1.414257 0.512284 9 1 0 -1.843090 -1.222683 -1.057226 10 1 0 -0.272237 -2.498205 0.370228 11 1 0 -0.089389 -1.047334 1.507483 12 6 0 -1.255088 0.698739 -0.286647 13 6 0 -0.383720 1.414257 0.512284 14 1 0 -1.843090 1.222683 -1.057226 15 1 0 -0.272237 2.498205 0.370229 16 1 0 -0.089389 1.047334 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764089 3.8583169 2.4541248 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895379 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891996 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169138 0.000000 0.000000 0.000000 14 H 0.000000 0.878540 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.212139 2 C -0.212139 3 H 0.104621 4 H 0.108004 5 H 0.108004 6 H 0.104621 7 C -0.165122 8 C -0.169138 9 H 0.121460 10 H 0.102384 11 H 0.109929 12 C -0.165122 13 C -0.169138 14 H 0.121460 15 H 0.102384 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000487 2 C 0.000487 7 C -0.043662 8 C 0.043175 12 C -0.043662 13 C 0.043175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129076 2 C -0.129076 3 H 0.064624 4 H 0.052432 5 H 0.052432 6 H 0.064624 7 C -0.168940 8 C -0.032819 9 H 0.101528 10 H 0.067333 11 H 0.044898 12 C -0.168940 13 C -0.032819 14 H 0.101528 15 H 0.067333 16 H 0.044898 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012019 2 C -0.012019 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067412 8 C 0.079412 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067412 13 C 0.079412 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994641166D+02 E-N=-2.403666095376D+02 KE=-2.140086994158D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -956.2245 -1.6401 -0.0752 -0.0032 0.0192 1.9461 Low frequencies --- 2.2031 147.2434 246.6343 ****** 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 -- -956.2245 147.2434 246.6343 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6239 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 5 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 6 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 7 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 8 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 10 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 14 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3890 389.6277 422.1005 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 4 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 5 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 6 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 8 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 9 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 10 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 11 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 13 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 14 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0023 629.6317 685.4388 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 5 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 6 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 7 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 8 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 9 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 10 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 11 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 13 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 14 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.4806 816.7560 876.3325 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2715 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 4 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 5 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 6 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 7 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 8 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 10 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 13 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1875 923.2270 938.4607 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2574 29.2444 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 3 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 4 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 5 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 6 1 0.29 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 7 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 8 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 9 1 -0.08 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 10 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 11 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 14 1 -0.08 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 15 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3555 992.5139 1046.3873 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 3 1 -0.01 -0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.07 0.17 4 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 5 1 0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 6 1 0.01 -0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 7 6 0.11 0.02 -0.08 0.03 0.03 -0.02 0.01 0.00 0.00 8 6 -0.02 -0.01 0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 9 1 -0.49 -0.05 0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 10 1 0.15 0.02 -0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 11 1 -0.17 -0.02 0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 12 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 14 1 0.49 -0.05 -0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 15 1 -0.15 0.02 0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 16 1 0.17 -0.02 -0.07 0.29 0.29 0.06 -0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.5060 1100.6192 1101.1081 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2567 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 3 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 0.28 0.10 -0.13 4 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 0.30 0.04 -0.07 5 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.30 0.04 0.07 6 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 -0.28 0.10 0.13 7 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 8 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 9 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 10 1 0.21 -0.11 0.36 -0.26 -0.04 0.12 0.38 0.00 0.01 11 1 -0.37 0.22 -0.02 -0.34 -0.05 0.10 0.24 0.19 -0.15 12 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 13 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 14 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 15 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 -0.38 0.00 -0.01 16 1 0.37 0.22 0.02 -0.34 0.05 0.10 -0.24 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6389 1208.3177 1268.0147 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 6 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 7 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 8 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 9 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 10 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 11 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6935 1370.8618 1393.0714 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 4 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 5 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 6 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 7 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 8 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 9 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 10 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 11 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 13 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6021 1484.0957 1540.6067 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 6 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 7 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 9 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 10 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 11 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 12 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 14 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7209 1720.4374 3144.6601 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 4 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 5 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 6 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 7 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 8 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 9 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 10 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 11 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 14 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 16 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1889 3150.6587 3174.1994 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 4 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 5 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 6 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 7 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 11 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 14 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 15 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 16 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2224 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3780 42.2176 18.2774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 3 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.29 4 1 0.00 0.01 0.02 0.01 0.02 0.04 0.09 0.28 0.49 5 1 0.00 0.01 -0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 6 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 7 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 9 1 0.33 0.29 0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 10 1 -0.03 0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 11 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 12 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 13 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 14 1 -0.33 0.29 -0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 15 1 0.03 0.21 -0.02 0.01 0.09 0.00 0.01 0.07 -0.01 16 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8983 3197.8604 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1581 4.4136 40.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 2 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 3 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 4 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 5 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 6 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 9 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 10 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 11 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 14 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 15 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 16 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.37948 467.75349 735.39097 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85832 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207877D-51 -51.682193 -119.002646 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527530D-64 -64.277753 -148.004995 Vib (Bot) 1 0.137819D+01 0.139308 0.320769 Vib (Bot) 2 0.792595D+00 -0.100948 -0.232442 Vib (Bot) 3 0.708639D+00 -0.149575 -0.344410 Vib (Bot) 4 0.460899D+00 -0.336394 -0.774577 Vib (Bot) 5 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729750D+01 0.863174 1.987532 Vib (V=0) 1 0.196608D+01 0.293602 0.676043 Vib (V=0) 2 0.143713D+01 0.157495 0.362646 Vib (V=0) 3 0.136728D+01 0.135856 0.312821 Vib (V=0) 4 0.118002D+01 0.071889 0.165532 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129763 11.811715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 0.000000015 0.000000013 2 6 0.000000015 0.000000002 0.000000009 3 1 0.000000001 0.000000001 -0.000000001 4 1 0.000000000 -0.000000004 -0.000000004 5 1 -0.000000002 -0.000000002 0.000000000 6 1 -0.000000001 -0.000000001 -0.000000002 7 6 0.000000020 0.000000004 -0.000000011 8 6 -0.000000005 -0.000000016 -0.000000010 9 1 0.000000001 0.000000000 0.000000002 10 1 0.000000000 0.000000001 0.000000001 11 1 0.000000000 0.000000002 0.000000001 12 6 -0.000000017 0.000000002 0.000000008 13 6 -0.000000012 -0.000000008 -0.000000010 14 1 0.000000001 0.000000000 0.000000002 15 1 0.000000000 0.000000001 0.000000002 16 1 0.000000003 0.000000004 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000020 RMS 0.000000007 1|1|UNPC-CHWS-143|Freq|RAM1|ZDO|C6H10|MH2710|13-Mar-2013|0||# opt=(cal call,tight,ts,noeigen) freq am1 geom=connectivity||cyclohexene-transit ion-opti-freq||0,1|C,-1.5197839333,1.1659344306,0.8288104218|C,-0.2784 038075,0.8638953164,0.2994728742|H,-2.0792018784,0.402242063,1.3894393 276|H,-2.1324982383,1.9589820873,0.3761994685|H,0.0962461172,1.4167083 121,-0.57416052|H,0.1495274423,-0.1400281776,0.4390855614|C,-0.4578646 528,3.3003168271,2.1203277123|C,-1.2921103507,2.3082571672,2.599275433 7|H,-0.843148538,4.3256300244,2.0005564396|H,-2.3366404608,2.541588898 5,2.8484017617|H,-0.888137474,1.4141050272,3.0982574375|C,0.7965888745 ,2.9950966141,1.5854156693|C,1.246920777,1.6904872403,1.5166061033|H,1 .3519472776,3.7915427814,1.0645447437|H,2.1484138406,1.450333403,0.935 9279047|H,0.9921523044,0.9566129852,2.2964822407||Version=EM64W-G09Rev C.01|State=1-A|HF=0.1116546|RMSD=6.506e-009|RMSF=7.000e-009|ZeroPoint= 0.1416208|Thermal=0.1477979|Dipole=-0.0756119,-0.1966426,-0.065118|Dip oleDeriv=-0.0991851,-0.0017993,0.0495293,-0.1269,-0.1102057,0.0064318, -0.1035327,-0.069752,-0.1778363,-0.1015248,-0.080002,-0.1323748,0.0863 858,-0.1429344,-0.0400139,-0.0028712,-0.0606547,-0.1427683,0.051101,0. 0332941,0.0154135,0.0551574,0.0720727,0.0459234,-0.0407541,-0.0106981, 0.0706985,0.0607065,0.0005103,0.0253814,-0.0547579,0.0302078,-0.009889 5,0.050693,0.0340227,0.0663831,0.0462381,0.0178812,-0.0036311,0.022546 3,0.008029,-0.0342927,-0.0000687,0.0404674,0.1030303,0.0625105,-0.0238 18,0.014463,0.0090262,0.0965173,0.0646418,0.0394146,-0.0070345,0.03484 45,-0.1207624,-0.0085037,-0.1302891,0.0091142,-0.1357584,-0.0761054,0. 0942457,-0.0541487,-0.2502993,-0.0337944,0.0066127,0.0161507,0.0568742 ,-0.0723546,0.007451,0.0009052,0.0481271,0.0076908,0.0533203,-0.023610 7,0.0303892,-0.0161033,0.1391692,0.0357439,0.0259657,0.02385,0.112095, 0.108614,-0.0087689,-0.0425682,0.0020399,0.0310398,0.0343453,0.0164368 ,0.0113722,0.0623454,0.0007673,0.0002453,0.0389893,0.0444714,0.0523516 ,-0.0339776,0.0083401,0.0032468,0.0815754,-0.2043357,-0.0009284,0.0255 995,-0.0660145,-0.1143747,-0.0733283,-0.1718501,0.0160355,-0.1881101,- 0.0275489,0.0179664,0.0286641,-0.0429705,-0.0511934,0.0463333,0.050001 ,0.0306924,-0.0197154,0.0961722,0.0568702,0.0224635,0.0604757,0.098418 2,0.0005724,0.020546,-0.0135951,0.1099941,0.099752,-0.0121409,0.016641 6,-0.0138612,0.0362537,0.0276388,-0.0475494,0.029298,0.0659934,0.00796 38,0.0261941,0.0251737,-0.0255284,0.0626436,-0.0015142,0.0601003,-0.02 11585,0.0640869|Polar=70.6555096,2.1149414,65.9264825,-9.8996339,9.773 3001,45.5693899|HyperPolar=7.3381614,4.2484962,6.4612111,20.8744296,5. 5191624,2.1730407,5.7870028,5.7986822,5.9418524,16.9288081|PG=C01 [X(C 6H10)]|NImag=1||0.71333421,-0.07691959,0.41995912,-0.12891287,-0.22617 085,0.23653989,-0.36726411,0.00803088,0.03029597,0.46643163,0.10983468 ,-0.10781003,-0.04709549,-0.19223495,0.49069021,0.18291648,-0.04081926 ,-0.15197061,-0.28284699,-0.11392954,0.41271136,-0.11045283,-0.0906994 2,0.07513886,-0.01977542,-0.01766386,0.02330996,0.12942154,-0.10093692 ,-0.16526637,0.11252600,0.00687157,0.00597186,0.00087002,0.10753212,0. 19258347,0.06316279,0.10659227,-0.09328796,0.02790232,0.00955131,-0.00 544820,-0.08701476,-0.11437564,0.11804617,-0.12487325,0.11214268,-0.05 600324,-0.02193491,0.02761394,-0.00578188,0.00734171,-0.00645217,0.004 31529,0.14599555,0.10531583,-0.17683036,0.09219742,0.02207474,-0.00437 491,0.00217575,0.00812026,-0.01880797,0.01460087,-0.13033559,0.2031806 5,-0.07044092,0.09705643,-0.06892633,0.01865304,-0.00483807,0.00752429 ,-0.00527846,0.01551369,-0.00545052,0.06632488,-0.09799085,0.09137764, -0.02336568,-0.00775419,0.03440004,-0.05445358,-0.04112372,0.07578778, -0.00168092,0.00195678,0.00281114,-0.00077271,-0.00112254,-0.00129485, 0.08294895,-0.00310380,0.01044135,0.00328395,-0.03722241,-0.10902721,0 .11360526,0.00167234,0.00080685,0.00141244,-0.00041434,-0.00062638,-0. 00161486,0.04878868,0.11974786,0.01047229,0.01238217,-0.00586120,0.091 89476,0.11560707,-0.20714915,0.00147636,0.00049666,0.00188320,-0.00058 284,-0.00148612,-0.00150244,-0.09199193,-0.12931034,0.23785703,-0.0251 7768,0.03409729,0.00755959,-0.06390075,0.09682988,-0.00825324,-0.00081 490,-0.00081851,-0.00148321,-0.00177309,0.00160247,0.00293128,0.005399 57,-0.00460759,0.00153435,0.09368848,0.01001782,-0.00706780,0.00392112 ,0.11014753,-0.26500861,0.03797765,-0.00049181,-0.00033891,-0.00142587 ,0.00054889,0.00117186,0.00075257,0.00471796,-0.01831399,0.00929450,-0 .11519063,0.30307983,0.00270705,-0.00582946,0.01299373,0.00196531,0.03 668793,-0.04009778,-0.00061881,-0.00149688,-0.00183826,0.00203538,0.00 164054,0.00161036,-0.00506553,0.02251209,-0.00400236,0.00826956,-0.038 88054,0.04328287,0.04171935,-0.06729529,-0.09718259,-0.10710979,-0.017 92304,-0.01997728,0.00295451,0.00541126,0.00748228,0.00274245,0.004241 96,0.00740307,0.00511334,0.00400718,0.00648897,0.00529492,0.00458559,0 .00642608,0.68870941,0.01237563,-0.03445287,-0.04546393,-0.03501168,-0 .00869551,-0.00699137,0.00108758,0.00207832,0.00300465,0.00077321,0.00 191452,0.00281494,0.00148543,0.00120466,0.00232033,0.00116391,0.001369 21,0.00162294,-0.01898891,0.72487690,-0.02461425,0.02375098,0.04302051 ,0.05393556,0.00494378,0.00900856,-0.00174631,-0.00309514,-0.00426062, -0.00223696,-0.00331456,-0.00479645,-0.00266519,-0.00189927,-0.0029393 5,-0.00287998,-0.00239541,-0.00345929,-0.22360335,-0.10222763,0.271482 17,-0.03626886,0.03133879,0.04610312,0.05215283,0.01029661,0.01302077, -0.00276591,-0.00728353,-0.00726967,-0.00318828,-0.00423436,-0.0100871 1,-0.00291804,-0.00188946,-0.00275653,-0.00302301,-0.00197882,-0.00293 120,-0.18829724,-0.18045687,0.07440703,0.65438590,-0.04827565,0.061110 54,0.10752705,0.11158439,0.01248444,0.01184171,-0.00891992,-0.01581845 ,-0.01665162,-0.00410277,-0.00462270,-0.01082172,-0.00527366,-0.004366 22,-0.00629182,-0.00524986,-0.00431879,-0.00664367,-0.09037833,-0.2718 9271,0.07395015,0.03395981,0.52141568,-0.03222295,0.04529649,0.0556000 1,0.06995328,0.00460303,0.00267054,-0.00474203,-0.00959815,-0.00817612 ,-0.00865775,-0.00725768,-0.01919044,-0.00308651,-0.00281928,-0.003921 51,-0.00312615,-0.00244013,-0.00400592,0.15075917,0.15038498,-0.139757 65,-0.17451633,-0.28562086,0.25477771,0.00073934,-0.00110115,-0.001629 45,-0.00157282,-0.00028348,-0.00030092,0.00007254,0.00014300,0.0001753 2,0.00008108,0.00010707,0.00014909,0.00005035,0.00003437,0.00008393,0. 00004419,0.00007643,0.00008005,-0.07408222,0.08645779,-0.01189176,0.00 758755,-0.01510908,0.00615539,0.08892120,0.00034782,-0.00065660,-0.000 70663,-0.00126870,0.00007409,-0.00014180,0.00002735,0.00000943,0.00006 263,0.00005623,0.00012717,0.00006742,0.00010148,0.00009044,-0.00000477 ,0.00014184,0.00001750,0.00015035,0.08620553,-0.27310883,0.02662780,0. 00084133,-0.03312339,0.01098076,-0.10071793,0.31789364,0.00233156,-0.0 0269410,-0.00444425,-0.00460275,-0.00056704,-0.00081026,0.00017691,0.0 0031730,0.00047332,0.00013231,0.00024198,0.00034749,0.00021057,0.00010 490,0.00024424,0.00024096,0.00023274,0.00027530,-0.01801091,0.02545623 ,-0.04024452,0.00318876,0.01935979,0.00470262,0.00017993,-0.03571484,0 .03207951,0.00082794,0.00065607,0.00078636,-0.00084124,-0.00025964,-0. 00029882,0.00004975,0.00014009,0.00000970,0.00009018,-0.00005509,0.000 15398,0.00007477,0.00001248,0.00005558,0.00008564,0.00004243,0.0000210 2,-0.02850692,-0.00356807,0.01098885,-0.28822996,0.05595577,0.05856942 ,-0.00014125,-0.00047688,-0.00044051,0.33163112,0.00358800,-0.00282541 ,-0.00420545,-0.00163701,-0.00045335,-0.00067066,0.00013867,-0.0004180 5,-0.00024415,0.00009774,0.00007343,-0.00009682,0.00011580,0.00007797, 0.00004800,0.00012608,0.00004154,0.00011400,-0.02501051,0.00363341,0.0 0798795,0.06124231,-0.05081112,-0.01217852,-0.00085311,-0.00018664,-0. 00069420,-0.06121762,0.05988945,0.00656367,-0.00521748,-0.00630780,-0. 00298608,-0.00086657,-0.00125999,0.00009103,-0.00027153,-0.00024153,0. 00027504,-0.00012156,-0.00061288,0.00023744,0.00011483,0.00010542,0.00 025988,0.00006835,0.00016109,0.01285114,0.00180307,-0.00041241,0.06039 331,-0.00959488,-0.04921344,-0.00050011,-0.00032790,-0.00191263,-0.072 68555,0.00771064,0.04902639,0.00112145,-0.00242384,-0.00788868,-0.0031 8750,-0.00028672,-0.00026702,-0.00037825,-0.00051687,-0.00082191,0.000 00394,0.00007884,0.00021741,0.00015755,0.00017317,0.00018744,0.0001725 6,0.00010725,0.00019976,0.00468607,-0.01764214,0.00939725,-0.07414607, 0.08861041,-0.04193383,-0.00125396,-0.00141151,0.00112947,-0.01505298, 0.02329969,-0.00886803,0.08938289,0.00196534,-0.00279941,-0.00854154,- 0.00660695,-0.00092628,-0.00139249,-0.00041502,0.00001259,-0.00066698, 0.00012384,-0.00001303,0.00024454,0.00032489,0.00023340,0.00044872,0.0 0029635,0.00029237,0.00037435,-0.00700450,-0.03200283,0.02038020,0.085 94304,-0.20710983,0.10358256,-0.00061306,-0.00062701,0.00285346,0.0104 7111,-0.00717053,0.00510670,-0.09046466,0.24997339,0.00128246,-0.01036 058,-0.03016472,-0.01433090,-0.00198681,-0.00286691,-0.00060063,-0.000 24294,-0.00030185,0.00026638,0.00028595,0.00068400,0.00062786,0.000533 69,0.00082355,0.00062098,0.00056737,0.00087090,-0.01589541,0.00978539, 0.00385490,-0.03657804,0.12273338,-0.08205159,0.00196147,0.00093227,0. 00334129,0.00098447,-0.00088463,0.00626179,0.04668666,-0.12152537,0.10 157910,-0.03927321,0.04212024,0.07029587,0.08912857,0.01313947,0.01714 212,-0.00251986,-0.00445890,-0.00662643,-0.00210104,-0.00383705,-0.006 04869,-0.00445336,-0.00374608,-0.00606223,-0.00458087,-0.00413468,-0.0 0547267,-0.31714477,0.11641586,0.09732983,-0.09558294,-0.09486258,-0.0 0531099,-0.01771628,0.01504640,0.01191675,-0.00000376,0.00002562,0.003 57770,0.00141664,0.00458231,0.00933460,0.63920404,0.03364156,-0.044024 45,-0.06526814,-0.10288313,-0.02878648,-0.02905136,0.00227748,0.003761 51,0.00513468,0.00237602,0.00332364,0.00573959,0.00453019,0.00336996,0 .00523572,0.00465679,0.00397860,0.00541655,-0.00067963,-0.11313234,0.0 1255080,0.00677960,0.07181009,0.04059037,0.02974233,-0.01220442,-0.011 73699,-0.00217404,-0.00283248,0.00019822,-0.00185661,-0.00506195,-0.00 869871,-0.07160809,0.75341306,0.01097173,-0.01724382,-0.02349907,-0.03 468400,-0.01301587,-0.01005512,0.00078825,0.00137952,0.00196320,0.0009 9921,0.00130250,0.00215606,0.00083463,0.00009083,0.00094391,0.00120661 ,0.00103867,0.00137448,0.11875719,-0.04259341,-0.11534521,0.04541881,0 .03152157,0.00396465,0.00219396,-0.00265492,0.00308266,0.00164205,0.00 282120,0.00433649,-0.00067063,-0.00272075,-0.00523140,-0.23763660,-0.0 7123967,0.29245137,-0.03698074,0.02534048,0.03983882,0.06149371,0.0163 6499,0.01789776,-0.00185491,-0.00228249,-0.00377976,-0.00189623,-0.002 61751,-0.00369274,-0.00596002,-0.00412485,-0.01111188,-0.00546699,-0.0 0824606,-0.00753038,0.00086076,0.05597970,-0.00555058,-0.02127965,-0.0 3192267,-0.01967355,-0.00180134,0.00133240,0.00412738,0.00035848,0.000 83485,0.00113675,-0.00032941,0.00201513,0.00518254,-0.14746258,0.18757 564,0.02850006,0.42170986,-0.05081218,0.05361336,0.08381179,0.12851073 ,0.01595256,0.02886329,-0.00282598,-0.00490380,-0.00759196,-0.00255608 ,-0.00491079,-0.00732885,-0.00690604,-0.00380319,-0.00908946,-0.012358 88,-0.01458763,-0.01484155,0.13008818,-0.00060278,-0.06200444,-0.03895 176,-0.07956061,-0.03864561,0.00145504,0.00150021,0.00407268,0.0002798 2,0.00073313,0.00141477,0.00119907,0.00550675,0.01010640,0.05860102,-0 .40010390,0.01735681,-0.23851069,0.66777920,-0.03143577,0.03210463,0.0 5067519,0.07766151,0.01480276,0.00299544,-0.00140824,-0.00284981,-0.00 458900,-0.00146678,-0.00300894,-0.00439876,-0.01102938,-0.00643977,-0. 01723820,-0.00677754,-0.00841224,-0.00670588,0.06088993,-0.00650235,-0 .02006619,-0.01731886,-0.04221582,-0.02507727,0.00378438,0.00129387,0. 00484280,0.00003056,0.00016482,0.00045323,0.00296601,0.00235575,0.0047 8919,-0.02565803,0.03213945,-0.05238111,-0.22611687,-0.13274165,0.3410 9020,0.00128256,-0.00115588,-0.00212596,-0.00295390,-0.00040367,-0.000 52646,0.00006519,0.00015144,0.00025418,0.00001871,0.00011937,0.0001722 0,0.00013992,0.00013205,0.00014141,0.00016559,0.00011539,0.00020948,-0 .02759561,-0.01826213,0.02213036,-0.00070360,0.00375354,0.00372283,-0. 00089713,-0.00011862,-0.00032396,-0.00038445,-0.00058688,-0.00012309,- 0.00012871,-0.00010679,-0.00022779,-0.10350730,-0.10104980,0.06264969, 0.00763569,0.00718267,-0.00038676,0.12619007,0.00055212,-0.00032571,-0 .00077041,-0.00072457,-0.00034674,-0.00013454,0.00002167,0.00002725,0. 00015704,-0.00002461,0.00010231,0.00003080,0.00005084,0.00011892,0.000 06548,0.00002189,0.00001197,0.00004699,-0.00325701,0.00451375,0.001324 11,0.00187332,0.00074436,0.00096430,0.00022167,0.00033263,-0.00058175, 0.00012741,0.00023418,-0.00002596,-0.00005232,-0.00011184,-0.00007262, -0.09904325,-0.18067179,0.09053602,-0.00935583,-0.03606897,0.01691571, 0.10818899,0.21402935,0.00176345,-0.00204024,-0.00326584,-0.00513116,- 0.00079259,-0.00106086,0.00012999,0.00022557,0.00024454,0.00008942,0.0 0010141,0.00026401,0.00023354,0.00020060,0.00029690,0.00032724,0.00028 284,0.00037773,0.01223116,0.00968109,-0.00375618,0.00452265,0.00288252 ,0.00450090,-0.00037929,-0.00042318,-0.00129764,0.00015304,0.00026876, -0.00017133,-0.00043603,-0.00037929,-0.00028648,0.06776785,0.08759349, -0.10325648,0.00291544,0.00991585,0.00760005,-0.08585439,-0.10772860,0 .09867493,0.00044179,-0.00125224,-0.00206379,-0.00974924,-0.00140587,- 0.00000008,0.00000516,0.00007879,0.00021524,-0.00002030,0.00014642,0.0 0013537,-0.00049377,0.00014098,-0.00026933,-0.00040786,-0.00031591,-0. 00005684,0.00074604,0.00077483,0.00381749,0.00012857,0.00127364,0.0006 8177,-0.00002568,-0.00001705,-0.00012893,-0.00006087,-0.00003218,-0.00 021233,0.00004813,-0.00005236,-0.00010528,-0.01082590,0.01148438,0.007 76256,-0.22282310,0.05230634,0.12370152,-0.00054589,-0.00001804,-0.001 33672,0.25100622,0.00030547,-0.00076042,-0.00120264,-0.00374918,0.0000 8764,0.00021193,0.00001108,0.00006544,0.00012413,-0.00000296,0.0000799 1,0.00008909,0.00002969,0.00007685,0.00009578,-0.00030969,-0.00017092, 0.00001070,0.00069857,-0.00375809,0.00192715,-0.00016266,0.00074764,0. 00045558,0.00073663,-0.00007393,-0.00026421,0.00001382,0.00002557,-0.0 0002773,0.00000291,-0.00001487,-0.00009987,0.03058245,-0.01460198,-0.0 1676688,0.04648848,-0.05020548,-0.02852052,0.00000620,-0.00048341,-0.0 0080058,-0.06219172,0.06513642,0.00052058,-0.00142963,-0.00223595,-0.0 0611325,-0.00015646,0.00135632,-0.00003272,0.00013238,0.00021767,-0.00 002022,0.00013027,0.00019855,-0.00041410,0.00002309,-0.00003234,-0.000 14091,0.00002683,-0.00003105,0.00067022,-0.00042959,0.00451231,0.00007 843,0.00127235,0.00066863,0.00012471,-0.00006187,-0.00022199,0.0001296 8,-0.00009132,-0.00010397,-0.00012195,0.00011432,-0.00004836,0.0072379 6,-0.00508412,0.00014196,0.12218081,-0.02985814,-0.11522593,-0.0010762 7,-0.00034139,-0.00121122,-0.14388250,0.03381369,0.12440432,0.00418912 ,-0.00512457,-0.00861186,-0.01646262,-0.00249446,-0.01182187,0.0003328 0,0.00046439,0.00066770,0.00028635,0.00039522,0.00070236,0.00021350,0. 00014700,0.00043966,0.00029406,-0.00000119,-0.00023844,-0.01009068,-0. 00258478,0.00318311,0.00214771,0.00895619,0.00342652,-0.00000526,-0.00 008960,-0.00012772,0.00010413,-0.00013133,-0.00001038,-0.00251211,-0.0 0045850,0.00079086,0.01542218,-0.00281040,-0.00873387,-0.04620333,-0.0 2670203,0.05256498,0.00121902,0.00141749,0.00300369,-0.00742306,-0.012 45937,0.02085889,0.05848790,0.00210356,-0.00230522,-0.00384168,-0.0058 8088,0.00016779,-0.00241451,0.00012763,0.00023704,0.00031582,0.0001559 2,0.00021286,0.00038212,0.00007854,-0.00003100,0.00018804,-0.00040159, -0.00015594,-0.00088442,-0.00470182,-0.00194463,0.00149433,0.00268248, 0.00331036,0.00170214,-0.00029666,-0.00006388,-0.00038615,0.00005214,- 0.00001095,0.00003680,0.00118362,-0.00018055,-0.00107298,0.00117863,-0 .03823813,0.02018843,-0.03887201,-0.15033878,0.13091350,0.00203412,-0. 00210582,0.00101209,-0.00092004,0.00384987,0.00193957,0.04147598,0.187 59758,0.00493396,-0.00537654,-0.00886458,-0.02156518,-0.00294708,-0.01 554786,0.00033074,0.00046908,0.00076599,0.00031191,0.00050252,0.000715 29,0.00040408,0.00020164,0.00049240,-0.00028937,-0.00060832,-0.0008056 1,-0.00928819,-0.00266323,0.00315860,0.00432412,0.00675054,0.00450846, -0.00018674,-0.00007951,-0.00045789,-0.00010020,-0.00004967,-0.0001082 8,0.00022431,-0.00023492,-0.00125326,0.00821282,-0.00351864,-0.0006459 1,0.05567537,0.14655862,-0.16676538,0.00136424,-0.00038531,0.00234712, 0.01174203,0.01095439,-0.01238852,-0.05609378,-0.14957344,0.19484989|| 0.,-0.00000001,-0.00000001,-0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,-0.00000002,0.,0.00000001,0.,0.00000002,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.00000002,0.,0.,0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .|||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:53:12 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transition-opti-freq-rere.chk -------------------------------- cyclohexene-transition-opti-freq -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5197839333,1.1659344306,0.8288104218 C,0,-0.2784038075,0.8638953164,0.2994728742 H,0,-2.0792018784,0.402242063,1.3894393276 H,0,-2.1324982383,1.9589820873,0.3761994685 H,0,0.0962461172,1.4167083121,-0.57416052 H,0,0.1495274423,-0.1400281776,0.4390855614 C,0,-0.4578646528,3.3003168271,2.1203277123 C,0,-1.2921103507,2.3082571672,2.5992754337 H,0,-0.843148538,4.3256300244,2.0005564396 H,0,-2.3366404608,2.5415888985,2.8484017617 H,0,-0.888137474,1.4141050272,3.0982574375 C,0,0.7965888745,2.9950966141,1.5854156693 C,0,1.246920777,1.6904872403,1.5166061033 H,0,1.3519472776,3.7915427814,1.0645447437 H,0,2.1484138406,1.450333403,0.9359279047 H,0,0.9921523044,0.9566129852,2.2964822407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3687 calculate D2E/DX2 analytically ! ! R7 R(1,12) 3.0469 calculate D2E/DX2 analytically ! ! R8 R(1,13) 2.8988 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(2,6) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7113 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.1193 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.3687 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.3908 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.7651 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.4021 calculate D2E/DX2 analytically ! ! R17 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.3819 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.1018 calculate D2E/DX2 analytically ! ! R20 R(7,12) 1.3975 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.1008 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3819 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.1018 calculate D2E/DX2 analytically ! ! R25 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(13,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.991 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.009 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.1539 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 109.9416 calculate D2E/DX2 analytically ! ! A5 A(2,1,11) 98.6408 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 115.2787 calculate D2E/DX2 analytically ! ! A7 A(3,1,7) 120.1883 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 73.7462 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 132.5877 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 119.3405 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 117.8637 calculate D2E/DX2 analytically ! ! A12 A(4,1,12) 95.3278 calculate D2E/DX2 analytically ! ! A13 A(4,1,13) 119.9318 calculate D2E/DX2 analytically ! ! A14 A(7,1,11) 49.9625 calculate D2E/DX2 analytically ! ! A15 A(7,1,13) 51.0022 calculate D2E/DX2 analytically ! ! A16 A(8,1,12) 52.2146 calculate D2E/DX2 analytically ! ! A17 A(8,1,13) 66.5284 calculate D2E/DX2 analytically ! ! A18 A(11,1,12) 59.7666 calculate D2E/DX2 analytically ! ! A19 A(11,1,13) 59.9475 calculate D2E/DX2 analytically ! ! A20 A(1,2,5) 120.009 calculate D2E/DX2 analytically ! ! A21 A(1,2,6) 119.991 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 98.6407 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 115.2787 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 81.174 calculate D2E/DX2 analytically ! ! A25 A(5,2,16) 117.8637 calculate D2E/DX2 analytically ! ! A26 A(6,2,12) 120.1883 calculate D2E/DX2 analytically ! ! A27 A(6,2,13) 90.1763 calculate D2E/DX2 analytically ! ! A28 A(6,2,16) 73.7462 calculate D2E/DX2 analytically ! ! A29 A(12,2,16) 49.9625 calculate D2E/DX2 analytically ! ! A30 A(1,7,9) 122.9429 calculate D2E/DX2 analytically ! ! A31 A(4,7,9) 99.8499 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 101.3187 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 119.6451 calculate D2E/DX2 analytically ! ! A34 A(8,7,12) 121.1843 calculate D2E/DX2 analytically ! ! A35 A(9,7,12) 118.393 calculate D2E/DX2 analytically ! ! A36 A(1,8,10) 101.6382 calculate D2E/DX2 analytically ! ! A37 A(3,8,4) 45.6213 calculate D2E/DX2 analytically ! ! A38 A(3,8,7) 126.5622 calculate D2E/DX2 analytically ! ! A39 A(3,8,10) 88.3422 calculate D2E/DX2 analytically ! ! A40 A(3,8,11) 72.7 calculate D2E/DX2 analytically ! ! A41 A(4,8,10) 84.7293 calculate D2E/DX2 analytically ! ! A42 A(4,8,11) 115.4545 calculate D2E/DX2 analytically ! ! A43 A(7,8,10) 119.9991 calculate D2E/DX2 analytically ! ! A44 A(7,8,11) 121.2464 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 114.7432 calculate D2E/DX2 analytically ! ! A46 A(1,12,14) 134.4049 calculate D2E/DX2 analytically ! ! A47 A(2,12,7) 89.8461 calculate D2E/DX2 analytically ! ! A48 A(2,12,14) 122.9429 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 121.1843 calculate D2E/DX2 analytically ! ! A50 A(7,12,14) 118.393 calculate D2E/DX2 analytically ! ! A51 A(13,12,14) 119.6451 calculate D2E/DX2 analytically ! ! A52 A(1,13,5) 46.8167 calculate D2E/DX2 analytically ! ! A53 A(1,13,15) 128.1751 calculate D2E/DX2 analytically ! ! A54 A(1,13,16) 80.012 calculate D2E/DX2 analytically ! ! A55 A(2,13,15) 101.6382 calculate D2E/DX2 analytically ! ! A56 A(5,13,12) 89.704 calculate D2E/DX2 analytically ! ! A57 A(5,13,15) 84.7293 calculate D2E/DX2 analytically ! ! A58 A(5,13,16) 115.4545 calculate D2E/DX2 analytically ! ! A59 A(12,13,15) 119.9991 calculate D2E/DX2 analytically ! ! A60 A(12,13,16) 121.2464 calculate D2E/DX2 analytically ! ! A61 A(15,13,16) 114.7432 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 154.5149 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) -76.1625 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -154.5149 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,16) 129.3225 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,5) -79.8843 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,6) 125.6008 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,16) 49.4382 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,5) -103.1766 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,6) 102.3085 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,16) 26.146 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) -129.3225 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) 76.1626 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,9) 124.3942 calculate D2E/DX2 analytically ! ! D17 D(3,1,7,9) -110.1652 calculate D2E/DX2 analytically ! ! D18 D(11,1,7,9) -134.421 calculate D2E/DX2 analytically ! ! D19 D(13,1,7,9) 144.8615 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,10) 175.2882 calculate D2E/DX2 analytically ! ! D21 D(12,1,8,10) 148.8507 calculate D2E/DX2 analytically ! ! D22 D(13,1,8,10) 175.2882 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,14) -177.2694 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) -45.3384 calculate D2E/DX2 analytically ! ! D25 D(8,1,12,14) -132.2854 calculate D2E/DX2 analytically ! ! D26 D(11,1,12,14) -164.6097 calculate D2E/DX2 analytically ! ! D27 D(3,1,13,5) 135.8603 calculate D2E/DX2 analytically ! ! D28 D(3,1,13,15) 109.7743 calculate D2E/DX2 analytically ! ! D29 D(3,1,13,16) -3.9387 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,5) -71.4054 calculate D2E/DX2 analytically ! ! D31 D(4,1,13,15) -97.4915 calculate D2E/DX2 analytically ! ! D32 D(4,1,13,16) 148.7956 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,5) -117.4563 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,15) -143.5423 calculate D2E/DX2 analytically ! ! D35 D(7,1,13,16) 102.7447 calculate D2E/DX2 analytically ! ! D36 D(8,1,13,5) -148.0399 calculate D2E/DX2 analytically ! ! D37 D(8,1,13,15) -174.1259 calculate D2E/DX2 analytically ! ! D38 D(8,1,13,16) 72.1611 calculate D2E/DX2 analytically ! ! D39 D(11,1,13,5) -178.2598 calculate D2E/DX2 analytically ! ! D40 D(11,1,13,15) 155.6542 calculate D2E/DX2 analytically ! ! D41 D(11,1,13,16) 41.9412 calculate D2E/DX2 analytically ! ! D42 D(5,2,12,7) 120.3788 calculate D2E/DX2 analytically ! ! D43 D(5,2,12,14) -4.0154 calculate D2E/DX2 analytically ! ! D44 D(6,2,12,7) -125.4406 calculate D2E/DX2 analytically ! ! D45 D(6,2,12,14) 110.1652 calculate D2E/DX2 analytically ! ! D46 D(16,2,12,7) -101.1848 calculate D2E/DX2 analytically ! ! D47 D(16,2,12,14) 134.421 calculate D2E/DX2 analytically ! ! D48 D(6,2,13,15) 62.5124 calculate D2E/DX2 analytically ! ! D49 D(1,4,7,8) -57.9673 calculate D2E/DX2 analytically ! ! D50 D(9,7,8,3) 113.3855 calculate D2E/DX2 analytically ! ! D51 D(9,7,8,10) 0.6434 calculate D2E/DX2 analytically ! ! D52 D(9,7,8,11) -155.6447 calculate D2E/DX2 analytically ! ! D53 D(12,7,8,3) -56.3524 calculate D2E/DX2 analytically ! ! D54 D(12,7,8,10) -169.0945 calculate D2E/DX2 analytically ! ! D55 D(12,7,8,11) 34.6175 calculate D2E/DX2 analytically ! ! D56 D(4,7,12,2) -20.2275 calculate D2E/DX2 analytically ! ! D57 D(4,7,12,13) -62.0138 calculate D2E/DX2 analytically ! ! D58 D(4,7,12,14) 107.849 calculate D2E/DX2 analytically ! ! D59 D(8,7,12,2) 41.7863 calculate D2E/DX2 analytically ! ! D60 D(8,7,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(8,7,12,14) 169.8628 calculate D2E/DX2 analytically ! ! D62 D(9,7,12,2) -128.0765 calculate D2E/DX2 analytically ! ! D63 D(9,7,12,13) -169.8628 calculate D2E/DX2 analytically ! ! D64 D(9,7,12,14) 0.0 calculate D2E/DX2 analytically ! ! D65 D(7,12,13,5) 85.3553 calculate D2E/DX2 analytically ! ! D66 D(7,12,13,15) 169.0945 calculate D2E/DX2 analytically ! ! D67 D(7,12,13,16) -34.6175 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,5) -84.3825 calculate D2E/DX2 analytically ! ! D69 D(14,12,13,15) -0.6434 calculate D2E/DX2 analytically ! ! D70 D(14,12,13,16) 155.6447 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 -1.519784 1.165934 0.828810 2 6 0 -0.278404 0.863895 0.299473 3 1 0 -2.079202 0.402242 1.389439 4 1 0 -2.132498 1.958982 0.376199 5 1 0 0.096246 1.416708 -0.574161 6 1 0 0.149527 -0.140028 0.439086 7 6 0 -0.457865 3.300317 2.120328 8 6 0 -1.292110 2.308257 2.599275 9 1 0 -0.843149 4.325630 2.000556 10 1 0 -2.336640 2.541589 2.848402 11 1 0 -0.888137 1.414105 3.098257 12 6 0 0.796589 2.995097 1.585416 13 6 0 1.246921 1.690487 1.516606 14 1 0 1.351947 3.791543 1.064545 15 1 0 2.148414 1.450333 0.935928 16 1 0 0.992152 0.956613 2.296482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382914 0.000000 3 H 1.100218 2.155000 0.000000 4 H 1.099636 2.154708 1.858207 0.000000 5 H 2.154708 1.099636 3.101200 2.482850 0.000000 6 H 2.155000 1.100218 2.482834 3.101200 1.858207 7 C 2.711324 3.046944 3.400260 2.765061 3.333960 8 C 2.119265 2.898771 2.390839 2.402147 3.576743 9 H 3.437223 3.898234 4.158637 3.146741 3.996681 10 H 2.576515 3.680765 2.602240 2.548115 4.347209 11 H 2.368746 2.916796 2.315720 3.042191 3.802061 12 C 3.046944 2.711324 3.877044 3.333960 2.765060 13 C 2.898771 2.119265 3.569151 3.576743 2.402147 14 H 3.898234 3.437223 4.833808 3.996681 3.146741 15 H 3.680765 2.576515 4.379144 4.347209 2.548115 16 H 2.916796 2.368746 3.250119 3.802061 3.042191 6 7 8 9 10 6 H 0.000000 7 C 3.877045 0.000000 8 C 3.569151 1.381861 0.000000 9 H 4.833808 1.101842 2.151703 0.000000 10 H 4.379144 2.153035 1.098886 2.476320 0.000000 11 H 3.250119 2.167781 1.100766 3.111904 1.852514 12 C 3.400260 1.397478 2.421224 2.152069 3.408508 13 C 2.390839 2.421224 2.828514 3.398025 3.916627 14 H 4.158637 2.152069 3.398025 2.445366 4.283715 15 H 2.602239 3.408508 3.916627 4.283715 4.996409 16 H 2.315720 2.761617 2.671419 3.847880 3.727952 11 12 13 14 15 11 H 0.000000 12 C 2.761617 0.000000 13 C 2.671419 1.381861 0.000000 14 H 3.847880 1.101842 2.151703 0.000000 15 H 3.727952 2.153035 1.098886 2.476320 0.000000 16 H 2.094668 2.167781 1.100766 3.111904 1.852514 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 1.456006 -0.691457 -0.252079 2 6 0 1.456006 0.691457 -0.252079 3 1 0 2.000799 -1.241417 0.529729 4 1 0 1.300726 -1.241425 -1.191559 5 1 0 1.300726 1.241425 -1.191560 6 1 0 2.000799 1.241417 0.529729 7 6 0 -1.255088 -0.698739 -0.286647 8 6 0 -0.383720 -1.414257 0.512284 9 1 0 -1.843090 -1.222683 -1.057226 10 1 0 -0.272237 -2.498205 0.370228 11 1 0 -0.089389 -1.047334 1.507483 12 6 0 -1.255088 0.698739 -0.286647 13 6 0 -0.383720 1.414257 0.512284 14 1 0 -1.843090 1.222683 -1.057226 15 1 0 -0.272237 2.498205 0.370229 16 1 0 -0.089389 1.047334 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764089 3.8583169 2.4541248 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994641166 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mh2710\Desktop\computatuonal module 3\cyclohexene-transition-opti-freq-rere.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654644889 A.U. after 2 cycles Convg = 0.6860D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212139 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895379 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891996 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891996 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.169138 0.000000 0.000000 0.000000 14 H 0.000000 0.878540 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.212139 2 C -0.212139 3 H 0.104621 4 H 0.108004 5 H 0.108004 6 H 0.104621 7 C -0.165122 8 C -0.169138 9 H 0.121460 10 H 0.102384 11 H 0.109929 12 C -0.165122 13 C -0.169138 14 H 0.121460 15 H 0.102384 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000487 2 C 0.000487 7 C -0.043662 8 C 0.043175 12 C -0.043662 13 C 0.043175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129076 2 C -0.129076 3 H 0.064624 4 H 0.052432 5 H 0.052432 6 H 0.064624 7 C -0.168940 8 C -0.032819 9 H 0.101528 10 H 0.067333 11 H 0.044898 12 C -0.168940 13 C -0.032819 14 H 0.101528 15 H 0.067333 16 H 0.044898 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012019 2 C -0.012019 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.067412 8 C 0.079412 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.067412 13 C 0.079412 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421994641166D+02 E-N=-2.403666095341D+02 KE=-2.140086994215D+01 Exact polarizability: 66.763 0.000 74.362 8.393 0.000 41.026 Approx polarizability: 55.348 0.000 63.271 7.301 0.000 28.362 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 --- -956.2245 -1.6401 -0.0752 -0.0032 0.0192 1.9461 Low frequencies --- 2.2031 147.2434 246.6343 ****** 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 -- -956.2245 147.2434 246.6343 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6239 0.2692 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 5 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 6 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 7 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 8 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 10 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 14 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3890 389.6277 422.1005 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 4 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 5 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 6 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 8 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 9 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 10 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 11 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 13 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 14 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0023 629.6317 685.4388 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 5 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 6 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 7 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 8 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 9 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 10 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 11 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 13 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 -0.01 14 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.4806 816.7560 876.3325 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2715 0.3663 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 4 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 5 1 0.01 0.01 0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 6 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 7 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 8 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 10 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 13 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 14 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1875 923.2270 938.4607 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2574 29.2444 0.9496 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 3 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 4 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 5 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 6 1 0.29 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 7 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 8 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 9 1 -0.08 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 10 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 11 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 14 1 -0.08 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 15 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3555 992.5139 1046.3873 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6405 2.4789 1.3733 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 3 1 -0.01 -0.02 0.00 -0.12 -0.03 0.06 -0.32 -0.07 0.17 4 1 -0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 5 1 0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 6 1 0.01 -0.02 0.00 -0.12 0.03 0.06 0.32 -0.07 -0.17 7 6 0.11 0.02 -0.08 0.03 0.03 -0.02 0.01 0.00 0.00 8 6 -0.02 -0.01 0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 9 1 -0.49 -0.05 0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 10 1 0.15 0.02 -0.06 -0.26 0.11 -0.42 0.27 0.06 -0.16 11 1 -0.17 -0.02 0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 12 6 -0.11 0.02 0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 6 0.02 -0.01 -0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 14 1 0.49 -0.05 -0.42 -0.02 0.13 0.12 -0.04 -0.02 0.01 15 1 -0.15 0.02 0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 16 1 0.17 -0.02 -0.07 0.29 0.29 0.06 -0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.5060 1100.6192 1101.1081 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2567 0.0445 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 2 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 3 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 0.28 0.10 -0.13 4 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 0.30 0.04 -0.07 5 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 -0.30 0.04 0.07 6 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 -0.28 0.10 0.13 7 6 0.01 0.06 0.08 0.00 0.01 0.02 0.02 0.04 0.02 8 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 9 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 10 1 0.21 -0.11 0.36 -0.26 -0.04 0.12 0.38 0.00 0.01 11 1 -0.37 0.22 -0.02 -0.34 -0.05 0.10 0.24 0.19 -0.15 12 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 13 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 14 1 -0.01 0.21 0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 15 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 -0.38 0.00 -0.01 16 1 0.37 0.22 0.02 -0.34 0.05 0.10 -0.24 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6389 1208.3177 1268.0147 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 6 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 7 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 8 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 9 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 10 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 11 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 14 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6935 1370.8618 1393.0714 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4079 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 2 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 4 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 5 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 6 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 7 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 8 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 9 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 10 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 11 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 13 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 14 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6021 1484.0957 1540.6067 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3856 5.3087 IR Inten -- 0.2955 0.9728 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 3 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 6 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 7 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 8 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 9 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 10 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 11 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 12 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 14 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 15 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7209 1720.4374 3144.6601 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 3 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 4 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 5 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 6 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 7 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 8 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 9 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 10 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 11 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 14 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 15 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 16 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 34 35 36 A A A Frequencies -- 3149.1889 3150.6587 3174.1994 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 3 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 4 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 5 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 6 1 -0.02 -0.03 -0.04 0.08 0.09 0.11 -0.28 -0.30 -0.40 7 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 11 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 14 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 15 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 16 1 0.16 -0.18 0.52 0.14 -0.16 0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5967 3183.4625 3187.2224 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3780 42.2176 18.2774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 3 1 0.00 0.00 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.29 4 1 0.00 0.01 0.02 0.01 0.02 0.04 0.09 0.28 0.49 5 1 0.00 0.01 -0.02 0.01 -0.02 0.04 0.09 -0.28 0.49 6 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 7 6 -0.03 -0.02 -0.03 0.03 0.02 0.04 0.00 0.00 0.00 8 6 -0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 9 1 0.33 0.29 0.42 -0.35 -0.31 -0.45 0.04 0.04 0.06 10 1 -0.03 0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 -0.01 11 1 0.08 0.08 0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 12 6 0.03 -0.02 0.03 0.03 -0.02 0.04 0.00 0.00 0.00 13 6 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 14 1 -0.33 0.29 -0.42 -0.35 0.31 -0.45 0.04 -0.04 0.06 15 1 0.03 0.21 -0.02 0.01 0.09 0.00 0.01 0.07 -0.01 16 1 -0.08 0.08 -0.25 -0.07 0.07 -0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8983 3197.8604 3198.5547 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1581 4.4136 40.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 2 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 3 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 4 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 5 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 6 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 9 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 10 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 11 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 14 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 15 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 16 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 412.37948 467.75349 735.39097 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85832 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.00 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207877D-51 -51.682193 -119.002647 Total V=0 0.287564D+14 13.458734 30.989881 Vib (Bot) 0.527530D-64 -64.277753 -148.004995 Vib (Bot) 1 0.137819D+01 0.139308 0.320769 Vib (Bot) 2 0.792595D+00 -0.100948 -0.232442 Vib (Bot) 3 0.708639D+00 -0.149575 -0.344410 Vib (Bot) 4 0.460899D+00 -0.336394 -0.774577 Vib (Bot) 5 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129878 Vib (V=0) 0.729750D+01 0.863174 1.987532 Vib (V=0) 1 0.196608D+01 0.293602 0.676043 Vib (V=0) 2 0.143713D+01 0.157495 0.362646 Vib (V=0) 3 0.136728D+01 0.135856 0.312821 Vib (V=0) 4 0.118002D+01 0.071889 0.165532 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129763 11.811715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000003 0.000000014 0.000000012 2 6 0.000000013 0.000000002 0.000000008 3 1 0.000000001 0.000000001 -0.000000001 4 1 0.000000000 -0.000000004 -0.000000003 5 1 -0.000000002 -0.000000002 0.000000000 6 1 -0.000000001 -0.000000001 -0.000000002 7 6 0.000000019 0.000000004 -0.000000010 8 6 -0.000000004 -0.000000015 -0.000000009 9 1 0.000000001 -0.000000001 0.000000002 10 1 0.000000000 0.000000001 0.000000001 11 1 0.000000000 0.000000002 0.000000001 12 6 -0.000000016 0.000000002 0.000000008 13 6 -0.000000011 -0.000000007 -0.000000009 14 1 0.000000001 0.000000000 0.000000002 15 1 0.000000001 0.000000001 0.000000002 16 1 0.000000003 0.000000004 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000019 RMS 0.000000007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000015 RMS 0.000000002 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 --- -0.04813 0.00138 0.00546 0.00651 0.00756 Eigenvalues --- 0.00870 0.00999 0.01118 0.01193 0.01355 Eigenvalues --- 0.01395 0.01510 0.01566 0.01688 0.01708 Eigenvalues --- 0.02144 0.02368 0.02601 0.02835 0.03008 Eigenvalues --- 0.03182 0.03459 0.04158 0.04495 0.05807 Eigenvalues --- 0.06912 0.08176 0.09726 0.23645 0.24902 Eigenvalues --- 0.27491 0.28635 0.30224 0.34440 0.35161 Eigenvalues --- 0.35513 0.35888 0.36458 0.37892 0.47344 Eigenvalues --- 0.48759 0.54091 Eigenvectors required to have negative eigenvalues: R5 R12 D67 R8 D55 1 0.37154 0.36086 0.19727 0.19617 -0.19291 R14 R16 D1 D52 D70 1 0.19234 0.16734 0.15665 -0.15560 0.14883 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R2 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R3 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R4 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R5 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R6 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R7 5.75789 0.00000 0.00000 0.00000 0.00000 5.75789 R8 5.47788 0.00000 0.00000 0.00000 0.00000 5.47788 R9 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R10 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R11 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R12 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R13 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R14 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R15 5.22521 0.00000 0.00000 0.00000 0.00000 5.22521 R16 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R17 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R18 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R19 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R20 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R22 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R23 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R24 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R25 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R26 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 A1 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A2 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A3 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A4 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A5 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A6 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A7 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A8 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A9 2.31409 0.00000 0.00000 0.00000 0.00000 2.31409 A10 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 A11 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A12 1.66378 0.00000 0.00000 0.00000 0.00000 1.66378 A13 2.09320 0.00000 0.00000 0.00000 0.00000 2.09320 A14 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A15 0.89016 0.00000 0.00000 0.00000 0.00000 0.89016 A16 0.91132 0.00000 0.00000 0.00000 0.00000 0.91132 A17 1.16114 0.00000 0.00000 0.00000 0.00000 1.16114 A18 1.04312 0.00000 0.00000 0.00000 0.00000 1.04312 A19 1.04628 0.00000 0.00000 0.00000 0.00000 1.04628 A20 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A21 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A22 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A23 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A24 1.41675 0.00000 0.00000 0.00000 0.00000 1.41675 A25 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A26 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A27 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A28 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A29 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A30 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A31 1.74271 0.00000 0.00000 0.00000 0.00000 1.74271 A32 1.76834 0.00000 0.00000 0.00000 0.00000 1.76834 A33 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A35 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A36 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A37 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A38 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A39 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A40 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A41 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A42 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A43 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A44 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A45 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A46 2.34581 0.00000 0.00000 0.00000 0.00000 2.34581 A47 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A48 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A49 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A50 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A51 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A52 0.81711 0.00000 0.00000 0.00000 0.00000 0.81711 A53 2.23708 0.00000 0.00000 0.00000 0.00000 2.23708 A54 1.39647 0.00000 0.00000 0.00000 0.00000 1.39647 A55 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A56 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A57 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A58 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A59 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A60 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A61 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 2.69679 0.00000 0.00000 0.00000 0.00000 2.69679 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.32929 0.00000 0.00000 0.00000 0.00000 -1.32929 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 D6 2.25710 0.00000 0.00000 0.00000 0.00000 2.25710 D7 -1.39424 0.00000 0.00000 0.00000 0.00000 -1.39424 D8 2.19215 0.00000 0.00000 0.00000 0.00000 2.19215 D9 0.86286 0.00000 0.00000 0.00000 0.00000 0.86286 D10 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D11 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D12 0.45633 0.00000 0.00000 0.00000 0.00000 0.45633 D13 -2.25710 0.00000 0.00000 0.00000 0.00000 -2.25710 D14 1.32929 0.00000 0.00000 0.00000 0.00000 1.32929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.17109 0.00000 0.00000 0.00000 0.00000 2.17109 D17 -1.92275 0.00000 0.00000 0.00000 0.00000 -1.92275 D18 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D19 2.52831 0.00000 0.00000 0.00000 0.00000 2.52831 D20 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D21 2.59793 0.00000 0.00000 0.00000 0.00000 2.59793 D22 3.05936 0.00000 0.00000 0.00000 0.00000 3.05936 D23 -3.09393 0.00000 0.00000 0.00000 0.00000 -3.09393 D24 -0.79130 0.00000 0.00000 0.00000 0.00000 -0.79130 D25 -2.30882 0.00000 0.00000 0.00000 0.00000 -2.30882 D26 -2.87298 0.00000 0.00000 0.00000 0.00000 -2.87298 D27 2.37121 0.00000 0.00000 0.00000 0.00000 2.37121 D28 1.91592 0.00000 0.00000 0.00000 0.00000 1.91592 D29 -0.06874 0.00000 0.00000 0.00000 0.00000 -0.06874 D30 -1.24626 0.00000 0.00000 0.00000 0.00000 -1.24626 D31 -1.70155 0.00000 0.00000 0.00000 0.00000 -1.70155 D32 2.59697 0.00000 0.00000 0.00000 0.00000 2.59697 D33 -2.05000 0.00000 0.00000 0.00000 0.00000 -2.05000 D34 -2.50529 0.00000 0.00000 0.00000 0.00000 -2.50529 D35 1.79323 0.00000 0.00000 0.00000 0.00000 1.79323 D36 -2.58378 0.00000 0.00000 0.00000 0.00000 -2.58378 D37 -3.03907 0.00000 0.00000 0.00000 0.00000 -3.03907 D38 1.25945 0.00000 0.00000 0.00000 0.00000 1.25945 D39 -3.11122 0.00000 0.00000 0.00000 0.00000 -3.11122 D40 2.71668 0.00000 0.00000 0.00000 0.00000 2.71668 D41 0.73201 0.00000 0.00000 0.00000 0.00000 0.73201 D42 2.10101 0.00000 0.00000 0.00000 0.00000 2.10101 D43 -0.07008 0.00000 0.00000 0.00000 0.00000 -0.07008 D44 -2.18935 0.00000 0.00000 0.00000 0.00000 -2.18935 D45 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 D46 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D47 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D48 1.09105 0.00000 0.00000 0.00000 0.00000 1.09105 D49 -1.01172 0.00000 0.00000 0.00000 0.00000 -1.01172 D50 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 D51 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D52 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D53 -0.98353 0.00000 0.00000 0.00000 0.00000 -0.98353 D54 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D55 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D56 -0.35304 0.00000 0.00000 0.00000 0.00000 -0.35304 D57 -1.08235 0.00000 0.00000 0.00000 0.00000 -1.08235 D58 1.88232 0.00000 0.00000 0.00000 0.00000 1.88232 D59 0.72931 0.00000 0.00000 0.00000 0.00000 0.72931 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D62 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D63 -2.96467 0.00000 0.00000 0.00000 0.00000 -2.96467 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 1.48973 0.00000 0.00000 0.00000 0.00000 1.48973 D66 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D67 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D68 -1.47275 0.00000 0.00000 0.00000 0.00000 -1.47275 D69 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D70 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-3.424099D-17 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,7) 2.7113 -DE/DX = 0.0 ! ! R5 R(1,8) 2.1193 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3687 -DE/DX = 0.0 ! ! R7 R(1,12) 3.0469 -DE/DX = 0.0 ! ! R8 R(1,13) 2.8988 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R10 R(2,6) 1.1002 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7113 -DE/DX = 0.0 ! ! R12 R(2,13) 2.1193 -DE/DX = 0.0 ! ! R13 R(2,16) 2.3687 -DE/DX = 0.0 ! ! R14 R(3,8) 2.3908 -DE/DX = 0.0 ! ! R15 R(4,7) 2.7651 -DE/DX = 0.0 ! ! R16 R(4,8) 2.4021 -DE/DX = 0.0 ! ! R17 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R18 R(7,8) 1.3819 -DE/DX = 0.0 ! ! R19 R(7,9) 1.1018 -DE/DX = 0.0 ! ! R20 R(7,12) 1.3975 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R22 R(8,11) 1.1008 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3819 -DE/DX = 0.0 ! ! R24 R(12,14) 1.1018 -DE/DX = 0.0 ! ! R25 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R26 R(13,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.991 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.1539 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.9416 -DE/DX = 0.0 ! ! A5 A(2,1,11) 98.6408 -DE/DX = 0.0 ! ! A6 A(3,1,4) 115.2787 -DE/DX = 0.0 ! ! A7 A(3,1,7) 120.1883 -DE/DX = 0.0 ! ! A8 A(3,1,11) 73.7462 -DE/DX = 0.0 ! ! A9 A(3,1,12) 132.5877 -DE/DX = 0.0 ! ! A10 A(3,1,13) 119.3405 -DE/DX = 0.0 ! ! A11 A(4,1,11) 117.8637 -DE/DX = 0.0 ! ! A12 A(4,1,12) 95.3278 -DE/DX = 0.0 ! ! A13 A(4,1,13) 119.9318 -DE/DX = 0.0 ! ! A14 A(7,1,11) 49.9625 -DE/DX = 0.0 ! ! A15 A(7,1,13) 51.0022 -DE/DX = 0.0 ! ! A16 A(8,1,12) 52.2146 -DE/DX = 0.0 ! ! A17 A(8,1,13) 66.5284 -DE/DX = 0.0 ! ! A18 A(11,1,12) 59.7666 -DE/DX = 0.0 ! ! A19 A(11,1,13) 59.9475 -DE/DX = 0.0 ! ! A20 A(1,2,5) 120.009 -DE/DX = 0.0 ! ! A21 A(1,2,6) 119.991 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.6407 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.2787 -DE/DX = 0.0 ! ! A24 A(5,2,12) 81.174 -DE/DX = 0.0 ! ! A25 A(5,2,16) 117.8637 -DE/DX = 0.0 ! ! A26 A(6,2,12) 120.1883 -DE/DX = 0.0 ! ! A27 A(6,2,13) 90.1763 -DE/DX = 0.0 ! ! A28 A(6,2,16) 73.7462 -DE/DX = 0.0 ! ! A29 A(12,2,16) 49.9625 -DE/DX = 0.0 ! ! A30 A(1,7,9) 122.9429 -DE/DX = 0.0 ! ! A31 A(4,7,9) 99.8499 -DE/DX = 0.0 ! ! A32 A(4,7,12) 101.3187 -DE/DX = 0.0 ! ! A33 A(8,7,9) 119.6451 -DE/DX = 0.0 ! ! A34 A(8,7,12) 121.1843 -DE/DX = 0.0 ! ! A35 A(9,7,12) 118.393 -DE/DX = 0.0 ! ! A36 A(1,8,10) 101.6382 -DE/DX = 0.0 ! ! A37 A(3,8,4) 45.6213 -DE/DX = 0.0 ! ! A38 A(3,8,7) 126.5622 -DE/DX = 0.0 ! ! A39 A(3,8,10) 88.3422 -DE/DX = 0.0 ! ! A40 A(3,8,11) 72.7 -DE/DX = 0.0 ! ! A41 A(4,8,10) 84.7293 -DE/DX = 0.0 ! ! A42 A(4,8,11) 115.4545 -DE/DX = 0.0 ! ! A43 A(7,8,10) 119.9991 -DE/DX = 0.0 ! ! A44 A(7,8,11) 121.2464 -DE/DX = 0.0 ! ! A45 A(10,8,11) 114.7432 -DE/DX = 0.0 ! ! A46 A(1,12,14) 134.4049 -DE/DX = 0.0 ! ! A47 A(2,12,7) 89.8461 -DE/DX = 0.0 ! ! A48 A(2,12,14) 122.9429 -DE/DX = 0.0 ! ! A49 A(7,12,13) 121.1843 -DE/DX = 0.0 ! ! A50 A(7,12,14) 118.393 -DE/DX = 0.0 ! ! A51 A(13,12,14) 119.6451 -DE/DX = 0.0 ! ! A52 A(1,13,5) 46.8167 -DE/DX = 0.0 ! ! A53 A(1,13,15) 128.1751 -DE/DX = 0.0 ! ! A54 A(1,13,16) 80.012 -DE/DX = 0.0 ! ! A55 A(2,13,15) 101.6382 -DE/DX = 0.0 ! ! A56 A(5,13,12) 89.704 -DE/DX = 0.0 ! ! A57 A(5,13,15) 84.7293 -DE/DX = 0.0 ! ! A58 A(5,13,16) 115.4545 -DE/DX = 0.0 ! ! A59 A(12,13,15) 119.9991 -DE/DX = 0.0 ! ! A60 A(12,13,16) 121.2464 -DE/DX = 0.0 ! ! A61 A(15,13,16) 114.7432 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 154.5149 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) -76.1625 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -154.5149 -DE/DX = 0.0 ! ! D6 D(4,1,2,16) 129.3225 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -79.8843 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 125.6008 -DE/DX = 0.0 ! ! D9 D(7,1,2,16) 49.4382 -DE/DX = 0.0 ! ! D10 D(8,1,2,5) -103.1766 -DE/DX = 0.0 ! ! D11 D(8,1,2,6) 102.3085 -DE/DX = 0.0 ! ! D12 D(8,1,2,16) 26.146 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) -129.3225 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) 76.1626 -DE/DX = 0.0 ! ! D15 D(11,1,2,16) 0.0 -DE/DX = 0.0 ! ! D16 D(2,1,7,9) 124.3942 -DE/DX = 0.0 ! ! D17 D(3,1,7,9) -110.1652 -DE/DX = 0.0 ! ! D18 D(11,1,7,9) -134.421 -DE/DX = 0.0 ! ! D19 D(13,1,7,9) 144.8615 -DE/DX = 0.0 ! ! D20 D(2,1,8,10) 175.2882 -DE/DX = 0.0 ! ! D21 D(12,1,8,10) 148.8507 -DE/DX = 0.0 ! ! D22 D(13,1,8,10) 175.2882 -DE/DX = 0.0 ! ! D23 D(3,1,12,14) -177.2694 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -45.3384 -DE/DX = 0.0 ! ! D25 D(8,1,12,14) -132.2854 -DE/DX = 0.0 ! ! D26 D(11,1,12,14) -164.6097 -DE/DX = 0.0 ! ! D27 D(3,1,13,5) 135.8603 -DE/DX = 0.0 ! ! D28 D(3,1,13,15) 109.7743 -DE/DX = 0.0 ! ! D29 D(3,1,13,16) -3.9387 -DE/DX = 0.0 ! ! D30 D(4,1,13,5) -71.4054 -DE/DX = 0.0 ! ! D31 D(4,1,13,15) -97.4915 -DE/DX = 0.0 ! ! D32 D(4,1,13,16) 148.7956 -DE/DX = 0.0 ! ! D33 D(7,1,13,5) -117.4563 -DE/DX = 0.0 ! ! D34 D(7,1,13,15) -143.5423 -DE/DX = 0.0 ! ! D35 D(7,1,13,16) 102.7447 -DE/DX = 0.0 ! ! D36 D(8,1,13,5) -148.0399 -DE/DX = 0.0 ! ! D37 D(8,1,13,15) -174.1259 -DE/DX = 0.0 ! ! D38 D(8,1,13,16) 72.1611 -DE/DX = 0.0 ! ! D39 D(11,1,13,5) -178.2598 -DE/DX = 0.0 ! ! D40 D(11,1,13,15) 155.6542 -DE/DX = 0.0 ! ! D41 D(11,1,13,16) 41.9412 -DE/DX = 0.0 ! ! D42 D(5,2,12,7) 120.3788 -DE/DX = 0.0 ! ! D43 D(5,2,12,14) -4.0154 -DE/DX = 0.0 ! ! D44 D(6,2,12,7) -125.4406 -DE/DX = 0.0 ! ! D45 D(6,2,12,14) 110.1652 -DE/DX = 0.0 ! ! D46 D(16,2,12,7) -101.1848 -DE/DX = 0.0 ! ! D47 D(16,2,12,14) 134.421 -DE/DX = 0.0 ! ! D48 D(6,2,13,15) 62.5124 -DE/DX = 0.0 ! ! D49 D(1,4,7,8) -57.9673 -DE/DX = 0.0 ! ! D50 D(9,7,8,3) 113.3855 -DE/DX = 0.0 ! ! D51 D(9,7,8,10) 0.6434 -DE/DX = 0.0 ! ! D52 D(9,7,8,11) -155.6447 -DE/DX = 0.0 ! ! D53 D(12,7,8,3) -56.3524 -DE/DX = 0.0 ! ! D54 D(12,7,8,10) -169.0945 -DE/DX = 0.0 ! ! D55 D(12,7,8,11) 34.6175 -DE/DX = 0.0 ! ! D56 D(4,7,12,2) -20.2275 -DE/DX = 0.0 ! ! D57 D(4,7,12,13) -62.0138 -DE/DX = 0.0 ! ! D58 D(4,7,12,14) 107.849 -DE/DX = 0.0 ! ! D59 D(8,7,12,2) 41.7863 -DE/DX = 0.0 ! ! D60 D(8,7,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(8,7,12,14) 169.8628 -DE/DX = 0.0 ! ! D62 D(9,7,12,2) -128.0765 -DE/DX = 0.0 ! ! D63 D(9,7,12,13) -169.8628 -DE/DX = 0.0 ! ! D64 D(9,7,12,14) 0.0 -DE/DX = 0.0 ! ! D65 D(7,12,13,5) 85.3553 -DE/DX = 0.0 ! ! D66 D(7,12,13,15) 169.0945 -DE/DX = 0.0 ! ! D67 D(7,12,13,16) -34.6175 -DE/DX = 0.0 ! ! D68 D(14,12,13,5) -84.3825 -DE/DX = 0.0 ! ! D69 D(14,12,13,15) -0.6434 -DE/DX = 0.0 ! ! D70 D(14,12,13,16) 155.6447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-143|Freq|RAM1|ZDO|C6H10|MH2710|13-Mar-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||cyclohexene-trans ition-opti-freq||0,1|C,-1.5197839333,1.1659344306,0.8288104218|C,-0.27 84038075,0.8638953164,0.2994728742|H,-2.0792018784,0.402242063,1.38943 93276|H,-2.1324982383,1.9589820873,0.3761994685|H,0.0962461172,1.41670 83121,-0.57416052|H,0.1495274423,-0.1400281776,0.4390855614|C,-0.45786 46528,3.3003168271,2.1203277123|C,-1.2921103507,2.3082571672,2.5992754 337|H,-0.843148538,4.3256300244,2.0005564396|H,-2.3366404608,2.5415888 985,2.8484017617|H,-0.888137474,1.4141050272,3.0982574375|C,0.79658887 45,2.9950966141,1.5854156693|C,1.246920777,1.6904872403,1.5166061033|H ,1.3519472776,3.7915427814,1.0645447437|H,2.1484138406,1.450333403,0.9 359279047|H,0.9921523044,0.9566129852,2.2964822407||Version=EM64W-G09R evC.01|State=1-A|HF=0.1116546|RMSD=6.860e-010|RMSF=6.527e-009|ZeroPoin t=0.1416208|Thermal=0.1477979|Dipole=-0.0756119,-0.1966426,-0.065118|D ipoleDeriv=-0.0991851,-0.0017993,0.0495293,-0.1269,-0.1102058,0.006431 8,-0.1035327,-0.069752,-0.1778363,-0.1015248,-0.080002,-0.1323748,0.08 63858,-0.1429343,-0.0400138,-0.0028712,-0.0606547,-0.1427682,0.051101, 0.0332941,0.0154135,0.0551574,0.0720727,0.0459234,-0.0407541,-0.010698 1,0.0706985,0.0607065,0.0005103,0.0253814,-0.0547579,0.0302078,-0.0098 895,0.050693,0.0340227,0.0663831,0.0462381,0.0178812,-0.0036311,0.0225 463,0.008029,-0.0342927,-0.0000687,0.0404674,0.1030303,0.0625105,-0.02 3818,0.014463,0.0090262,0.0965173,0.0646418,0.0394146,-0.0070345,0.034 8445,-0.1207624,-0.0085037,-0.1302891,0.0091142,-0.1357584,-0.0761054, 0.0942458,-0.0541487,-0.2502993,-0.0337944,0.0066127,0.0161507,0.05687 42,-0.0723546,0.007451,0.0009052,0.0481271,0.0076908,0.0533203,-0.0236 107,0.0303892,-0.0161033,0.1391692,0.0357439,0.0259657,0.02385,0.11209 5,0.108614,-0.0087689,-0.0425682,0.0020399,0.0310398,0.0343453,0.01643 68,0.0113722,0.0623454,0.0007673,0.0002453,0.0389893,0.0444714,0.05235 16,-0.0339776,0.0083401,0.0032468,0.0815754,-0.2043357,-0.0009284,0.02 55995,-0.0660145,-0.1143747,-0.0733283,-0.1718501,0.0160355,-0.1881101 ,-0.0275489,0.0179664,0.0286641,-0.0429705,-0.0511935,0.0463333,0.0500 01,0.0306924,-0.0197154,0.0961722,0.0568702,0.0224635,0.0604757,0.0984 182,0.0005724,0.020546,-0.0135951,0.1099941,0.099752,-0.0121409,0.0166 416,-0.0138612,0.0362537,0.0276388,-0.0475494,0.029298,0.0659935,0.007 9638,0.0261941,0.0251737,-0.0255284,0.0626436,-0.0015142,0.0601003,-0. 0211585,0.0640869|Polar=70.6555096,2.1149413,65.9264824,-9.899634,9.77 33,45.5693897|HyperPolar=7.3381605,4.2484913,6.461208,20.8744302,5.519 1581,2.1730391,5.7870033,5.7986799,5.9418511,16.9288053|PG=C01 [X(C6H1 0)]|NImag=1||0.71333421,-0.07691959,0.41995912,-0.12891287,-0.22617085 ,0.23653989,-0.36726411,0.00803088,0.03029597,0.46643163,0.10983468,-0 .10781003,-0.04709549,-0.19223495,0.49069021,0.18291648,-0.04081926,-0 .15197061,-0.28284699,-0.11392954,0.41271136,-0.11045283,-0.09069942,0 .07513886,-0.01977542,-0.01766386,0.02330995,0.12942154,-0.10093692,-0 .16526637,0.11252600,0.00687157,0.00597186,0.00087002,0.10753212,0.192 58347,0.06316279,0.10659227,-0.09328796,0.02790232,0.00955131,-0.00544 820,-0.08701476,-0.11437564,0.11804617,-0.12487325,0.11214268,-0.05600 324,-0.02193491,0.02761394,-0.00578188,0.00734171,-0.00645217,0.004315 29,0.14599555,0.10531583,-0.17683036,0.09219742,0.02207474,-0.00437491 ,0.00217575,0.00812026,-0.01880797,0.01460087,-0.13033559,0.20318065,- 0.07044092,0.09705643,-0.06892633,0.01865304,-0.00483807,0.00752429,-0 .00527846,0.01551369,-0.00545052,0.06632488,-0.09799085,0.09137764,-0. 02336568,-0.00775419,0.03440004,-0.05445358,-0.04112372,0.07578778,-0. 00168092,0.00195678,0.00281114,-0.00077271,-0.00112254,-0.00129485,0.0 8294895,-0.00310380,0.01044135,0.00328395,-0.03722241,-0.10902721,0.11 360526,0.00167234,0.00080685,0.00141244,-0.00041434,-0.00062638,-0.001 61486,0.04878868,0.11974786,0.01047229,0.01238217,-0.00586120,0.091894 76,0.11560707,-0.20714915,0.00147636,0.00049666,0.00188320,-0.00058284 ,-0.00148612,-0.00150244,-0.09199193,-0.12931034,0.23785703,-0.0251776 8,0.03409729,0.00755959,-0.06390075,0.09682988,-0.00825324,-0.00081490 ,-0.00081851,-0.00148321,-0.00177309,0.00160247,0.00293128,0.00539957, -0.00460759,0.00153435,0.09368848,0.01001782,-0.00706780,0.00392112,0. 11014753,-0.26500861,0.03797765,-0.00049181,-0.00033891,-0.00142587,0. 00054889,0.00117186,0.00075257,0.00471796,-0.01831399,0.00929450,-0.11 519063,0.30307983,0.00270705,-0.00582946,0.01299373,0.00196531,0.03668 793,-0.04009778,-0.00061881,-0.00149688,-0.00183826,0.00203538,0.00164 054,0.00161036,-0.00506553,0.02251209,-0.00400236,0.00826956,-0.038880 54,0.04328287,0.04171935,-0.06729529,-0.09718259,-0.10710979,-0.017923 04,-0.01997728,0.00295451,0.00541126,0.00748228,0.00274245,0.00424196, 0.00740307,0.00511334,0.00400718,0.00648897,0.00529492,0.00458558,0.00 642608,0.68870941,0.01237563,-0.03445287,-0.04546393,-0.03501167,-0.00 869551,-0.00699137,0.00108758,0.00207832,0.00300465,0.00077321,0.00191 452,0.00281494,0.00148543,0.00120466,0.00232033,0.00116391,0.00136921, 0.00162294,-0.01898891,0.72487690,-0.02461425,0.02375098,0.04302051,0. 05393556,0.00494378,0.00900856,-0.00174631,-0.00309514,-0.00426062,-0. 00223696,-0.00331456,-0.00479645,-0.00266519,-0.00189927,-0.00293935,- 0.00287998,-0.00239541,-0.00345929,-0.22360335,-0.10222763,0.27148217, -0.03626886,0.03133879,0.04610312,0.05215283,0.01029661,0.01302077,-0. 00276591,-0.00728353,-0.00726967,-0.00318828,-0.00423436,-0.01008711,- 0.00291804,-0.00188946,-0.00275653,-0.00302301,-0.00197882,-0.00293120 ,-0.18829724,-0.18045687,0.07440703,0.65438590,-0.04827565,0.06111054, 0.10752705,0.11158439,0.01248444,0.01184171,-0.00891992,-0.01581845,-0 .01665162,-0.00410277,-0.00462270,-0.01082172,-0.00527366,-0.00436622, -0.00629182,-0.00524986,-0.00431879,-0.00664367,-0.09037833,-0.2718927 1,0.07395015,0.03395981,0.52141568,-0.03222295,0.04529649,0.05560000,0 .06995328,0.00460303,0.00267054,-0.00474203,-0.00959815,-0.00817612,-0 .00865775,-0.00725768,-0.01919044,-0.00308651,-0.00281928,-0.00392151, -0.00312615,-0.00244013,-0.00400592,0.15075917,0.15038498,-0.13975765, -0.17451633,-0.28562086,0.25477771,0.00073934,-0.00110115,-0.00162945, -0.00157282,-0.00028348,-0.00030092,0.00007254,0.00014300,0.00017532,0 .00008108,0.00010707,0.00014909,0.00005035,0.00003437,0.00008393,0.000 04419,0.00007643,0.00008005,-0.07408222,0.08645779,-0.01189176,0.00758 755,-0.01510908,0.00615539,0.08892120,0.00034782,-0.00065660,-0.000706 63,-0.00126870,0.00007409,-0.00014180,0.00002735,0.00000943,0.00006263 ,0.00005623,0.00012717,0.00006742,0.00010148,0.00009044,-0.00000477,0. 00014184,0.00001750,0.00015035,0.08620553,-0.27310883,0.02662780,0.000 84133,-0.03312339,0.01098076,-0.10071793,0.31789364,0.00233156,-0.0026 9410,-0.00444425,-0.00460275,-0.00056704,-0.00081026,0.00017691,0.0003 1730,0.00047332,0.00013231,0.00024198,0.00034749,0.00021057,0.00010490 ,0.00024424,0.00024096,0.00023274,0.00027530,-0.01801091,0.02545623,-0 .04024452,0.00318876,0.01935979,0.00470262,0.00017993,-0.03571484,0.03 207951,0.00082794,0.00065607,0.00078636,-0.00084124,-0.00025964,-0.000 29882,0.00004975,0.00014009,0.00000970,0.00009018,-0.00005509,0.000153 98,0.00007477,0.00001248,0.00005558,0.00008564,0.00004243,0.00002102,- 0.02850692,-0.00356807,0.01098885,-0.28822996,0.05595577,0.05856942,-0 .00014125,-0.00047688,-0.00044051,0.33163112,0.00358800,-0.00282541,-0 .00420545,-0.00163701,-0.00045335,-0.00067066,0.00013867,-0.00041805,- 0.00024415,0.00009774,0.00007343,-0.00009682,0.00011580,0.00007797,0.0 0004800,0.00012608,0.00004154,0.00011400,-0.02501051,0.00363341,0.0079 8795,0.06124231,-0.05081112,-0.01217852,-0.00085311,-0.00018664,-0.000 69420,-0.06121762,0.05988945,0.00656367,-0.00521748,-0.00630780,-0.002 98608,-0.00086657,-0.00125999,0.00009103,-0.00027153,-0.00024153,0.000 27504,-0.00012156,-0.00061288,0.00023744,0.00011483,0.00010542,0.00025 988,0.00006835,0.00016109,0.01285114,0.00180307,-0.00041241,0.06039331 ,-0.00959488,-0.04921344,-0.00050011,-0.00032790,-0.00191263,-0.072685 54,0.00771064,0.04902639,0.00112145,-0.00242384,-0.00788868,-0.0031875 0,-0.00028672,-0.00026702,-0.00037825,-0.00051687,-0.00082191,0.000003 94,0.00007884,0.00021741,0.00015755,0.00017317,0.00018744,0.00017256,0 .00010725,0.00019976,0.00468607,-0.01764214,0.00939725,-0.07414607,0.0 8861041,-0.04193383,-0.00125396,-0.00141151,0.00112947,-0.01505298,0.0 2329969,-0.00886803,0.08938289,0.00196534,-0.00279941,-0.00854154,-0.0 0660695,-0.00092628,-0.00139249,-0.00041502,0.00001259,-0.00066698,0.0 0012384,-0.00001303,0.00024454,0.00032489,0.00023340,0.00044872,0.0002 9635,0.00029237,0.00037435,-0.00700450,-0.03200283,0.02038020,0.085943 04,-0.20710983,0.10358256,-0.00061306,-0.00062701,0.00285346,0.0104711 1,-0.00717053,0.00510670,-0.09046466,0.24997339,0.00128246,-0.01036058 ,-0.03016472,-0.01433090,-0.00198681,-0.00286691,-0.00060063,-0.000242 94,-0.00030185,0.00026638,0.00028595,0.00068400,0.00062786,0.00053369, 0.00082355,0.00062098,0.00056737,0.00087090,-0.01589541,0.00978539,0.0 0385490,-0.03657805,0.12273338,-0.08205159,0.00196147,0.00093227,0.003 34129,0.00098447,-0.00088463,0.00626179,0.04668666,-0.12152537,0.10157 910,-0.03927321,0.04212024,0.07029587,0.08912857,0.01313947,0.01714212 ,-0.00251986,-0.00445890,-0.00662643,-0.00210104,-0.00383705,-0.006048 69,-0.00445336,-0.00374608,-0.00606223,-0.00458087,-0.00413468,-0.0054 7267,-0.31714477,0.11641586,0.09732983,-0.09558294,-0.09486258,-0.0053 1099,-0.01771628,0.01504640,0.01191675,-0.00000376,0.00002562,0.003577 70,0.00141664,0.00458231,0.00933460,0.63920404,0.03364156,-0.04402445, -0.06526814,-0.10288313,-0.02878648,-0.02905136,0.00227748,0.00376151, 0.00513468,0.00237602,0.00332364,0.00573959,0.00453019,0.00336996,0.00 523572,0.00465679,0.00397860,0.00541655,-0.00067963,-0.11313234,0.0125 5080,0.00677960,0.07181009,0.04059037,0.02974233,-0.01220442,-0.011736 99,-0.00217404,-0.00283248,0.00019822,-0.00185661,-0.00506195,-0.00869 871,-0.07160809,0.75341306,0.01097173,-0.01724382,-0.02349907,-0.03468 400,-0.01301587,-0.01005512,0.00078825,0.00137952,0.00196320,0.0009992 1,0.00130250,0.00215606,0.00083463,0.00009083,0.00094391,0.00120661,0. 00103867,0.00137448,0.11875719,-0.04259341,-0.11534521,0.04541881,0.03 152157,0.00396465,0.00219396,-0.00265492,0.00308266,0.00164205,0.00282 120,0.00433649,-0.00067063,-0.00272075,-0.00523140,-0.23763660,-0.0712 3967,0.29245137,-0.03698074,0.02534048,0.03983882,0.06149371,0.0163649 9,0.01789776,-0.00185491,-0.00228249,-0.00377976,-0.00189623,-0.002617 51,-0.00369274,-0.00596002,-0.00412485,-0.01111188,-0.00546699,-0.0082 4606,-0.00753038,0.00086076,0.05597970,-0.00555058,-0.02127965,-0.0319 2267,-0.01967355,-0.00180134,0.00133240,0.00412738,0.00035848,0.000834 85,0.00113675,-0.00032942,0.00201513,0.00518254,-0.14746258,0.18757564 ,0.02850006,0.42170986,-0.05081218,0.05361336,0.08381179,0.12851073,0. 01595256,0.02886329,-0.00282598,-0.00490380,-0.00759196,-0.00255608,-0 .00491079,-0.00732885,-0.00690604,-0.00380319,-0.00908946,-0.01235888, -0.01458763,-0.01484155,0.13008818,-0.00060278,-0.06200444,-0.03895176 ,-0.07956061,-0.03864561,0.00145504,0.00150021,0.00407268,0.00027982,0 .00073313,0.00141477,0.00119907,0.00550675,0.01010640,0.05860102,-0.40 010390,0.01735681,-0.23851069,0.66777920,-0.03143577,0.03210463,0.0506 7519,0.07766151,0.01480276,0.00299544,-0.00140824,-0.00284981,-0.00458 900,-0.00146678,-0.00300894,-0.00439876,-0.01102938,-0.00643977,-0.017 23820,-0.00677753,-0.00841224,-0.00670588,0.06088993,-0.00650235,-0.02 006618,-0.01731886,-0.04221582,-0.02507727,0.00378438,0.00129387,0.004 84280,0.00003056,0.00016482,0.00045323,0.00296601,0.00235575,0.0047891 9,-0.02565803,0.03213945,-0.05238111,-0.22611687,-0.13274165,0.3410902 0,0.00128256,-0.00115588,-0.00212596,-0.00295390,-0.00040367,-0.000526 46,0.00006519,0.00015144,0.00025418,0.00001871,0.00011937,0.00017220,0 .00013992,0.00013205,0.00014141,0.00016559,0.00011539,0.00020948,-0.02 759561,-0.01826213,0.02213036,-0.00070360,0.00375354,0.00372283,-0.000 89713,-0.00011862,-0.00032396,-0.00038445,-0.00058688,-0.00012309,-0.0 0012871,-0.00010679,-0.00022779,-0.10350730,-0.10104980,0.06264969,0.0 0763569,0.00718267,-0.00038676,0.12619007,0.00055212,-0.00032571,-0.00 077041,-0.00072457,-0.00034674,-0.00013454,0.00002167,0.00002725,0.000 15704,-0.00002461,0.00010231,0.00003080,0.00005084,0.00011892,0.000065 48,0.00002189,0.00001197,0.00004699,-0.00325701,0.00451375,0.00132411, 0.00187332,0.00074436,0.00096430,0.00022167,0.00033263,-0.00058175,0.0 0012741,0.00023418,-0.00002596,-0.00005232,-0.00011184,-0.00007262,-0. 09904325,-0.18067179,0.09053602,-0.00935583,-0.03606897,0.01691571,0.1 0818899,0.21402935,0.00176345,-0.00204023,-0.00326584,-0.00513116,-0.0 0079259,-0.00106086,0.00012999,0.00022557,0.00024454,0.00008942,0.0001 0141,0.00026401,0.00023354,0.00020060,0.00029690,0.00032724,0.00028284 ,0.00037773,0.01223116,0.00968109,-0.00375618,0.00452265,0.00288252,0. 00450090,-0.00037929,-0.00042318,-0.00129764,0.00015304,0.00026876,-0. 00017133,-0.00043603,-0.00037929,-0.00028648,0.06776785,0.08759349,-0. 10325648,0.00291544,0.00991585,0.00760005,-0.08585439,-0.10772860,0.09 867493,0.00044179,-0.00125224,-0.00206379,-0.00974924,-0.00140587,-0.0 0000008,0.00000516,0.00007879,0.00021524,-0.00002030,0.00014642,0.0001 3537,-0.00049377,0.00014098,-0.00026933,-0.00040786,-0.00031591,-0.000 05684,0.00074603,0.00077483,0.00381749,0.00012857,0.00127364,0.0006817 7,-0.00002568,-0.00001705,-0.00012893,-0.00006087,-0.00003218,-0.00021 233,0.00004813,-0.00005236,-0.00010528,-0.01082590,0.01148438,0.007762 56,-0.22282310,0.05230634,0.12370152,-0.00054589,-0.00001804,-0.001336 72,0.25100622,0.00030547,-0.00076042,-0.00120264,-0.00374918,0.0000876 4,0.00021193,0.00001108,0.00006544,0.00012413,-0.00000296,0.00007991,0 .00008909,0.00002969,0.00007685,0.00009578,-0.00030969,-0.00017092,0.0 0001070,0.00069857,-0.00375809,0.00192715,-0.00016266,0.00074764,0.000 45558,0.00073663,-0.00007393,-0.00026421,0.00001382,0.00002557,-0.0000 2773,0.00000291,-0.00001487,-0.00009987,0.03058245,-0.01460198,-0.0167 6688,0.04648848,-0.05020548,-0.02852052,0.00000620,-0.00048341,-0.0008 0058,-0.06219172,0.06513642,0.00052058,-0.00142963,-0.00223595,-0.0061 1325,-0.00015646,0.00135632,-0.00003272,0.00013238,0.00021767,-0.00002 022,0.00013027,0.00019855,-0.00041410,0.00002309,-0.00003234,-0.000140 91,0.00002683,-0.00003105,0.00067022,-0.00042959,0.00451231,0.00007843 ,0.00127235,0.00066863,0.00012471,-0.00006187,-0.00022199,0.00012968,- 0.00009132,-0.00010397,-0.00012195,0.00011432,-0.00004836,0.00723796,- 0.00508412,0.00014196,0.12218081,-0.02985814,-0.11522593,-0.00107627,- 0.00034139,-0.00121122,-0.14388250,0.03381369,0.12440432,0.00418912,-0 .00512457,-0.00861186,-0.01646262,-0.00249446,-0.01182187,0.00033280,0 .00046439,0.00066770,0.00028635,0.00039522,0.00070236,0.00021350,0.000 14700,0.00043966,0.00029406,-0.00000119,-0.00023844,-0.01009068,-0.002 58478,0.00318311,0.00214771,0.00895619,0.00342652,-0.00000526,-0.00008 960,-0.00012772,0.00010413,-0.00013133,-0.00001038,-0.00251211,-0.0004 5850,0.00079086,0.01542218,-0.00281040,-0.00873387,-0.04620333,-0.0267 0203,0.05256498,0.00121902,0.00141749,0.00300369,-0.00742306,-0.012459 37,0.02085889,0.05848790,0.00210356,-0.00230522,-0.00384168,-0.0058808 8,0.00016779,-0.00241451,0.00012763,0.00023704,0.00031582,0.00015592,0 .00021286,0.00038212,0.00007854,-0.00003100,0.00018804,-0.00040159,-0. 00015594,-0.00088442,-0.00470182,-0.00194463,0.00149433,0.00268248,0.0 0331036,0.00170214,-0.00029666,-0.00006388,-0.00038615,0.00005214,-0.0 0001095,0.00003680,0.00118362,-0.00018055,-0.00107298,0.00117863,-0.03 823813,0.02018843,-0.03887201,-0.15033878,0.13091350,0.00203412,-0.002 10582,0.00101209,-0.00092004,0.00384987,0.00193957,0.04147598,0.187597 58,0.00493396,-0.00537654,-0.00886458,-0.02156518,-0.00294708,-0.01554 786,0.00033074,0.00046908,0.00076599,0.00031191,0.00050252,0.00071529, 0.00040408,0.00020164,0.00049240,-0.00028937,-0.00060832,-0.00080561,- 0.00928819,-0.00266323,0.00315860,0.00432412,0.00675054,0.00450846,-0. 00018674,-0.00007951,-0.00045789,-0.00010020,-0.00004967,-0.00010828,0 .00022431,-0.00023492,-0.00125326,0.00821282,-0.00351864,-0.00064591,0 .05567537,0.14655862,-0.16676538,0.00136424,-0.00038531,0.00234712,0.0 1174203,0.01095439,-0.01238852,-0.05609378,-0.14957344,0.19484989||0., -0.00000001,-0.00000001,-0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,-0.00000002,0.,0.,0.,0.00000002,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.00000002,0.,0.,0.00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 20:53:15 2013.