Entering Link 1 = C:\G09W\l1.exe PID= 4908. 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. 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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 11-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts1.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- Chair ts 1 ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2. -0.44262 0. C -1.76201 -1.66719 -0.6098 C -1.76495 -2.88622 0.05504 H -1.98646 0.47221 -0.55907 H -2.20501 -0.37701 1.05219 H -1.56224 -1.67178 -1.66672 H -1.95821 -2.94269 1.10998 H -1.57495 -3.80574 -0.46271 C -3.93819 -0.55134 0.01578 C -3.9983 -1.79113 0.63818 C -3.90231 -3.0062 -0.02699 H -4.01759 0.35962 0.5757 H -3.81007 -0.4696 -1.04739 H -4.12772 -1.81162 1.70581 H -3.7724 -3.0471 -1.0923 H -3.95478 -3.93804 0.50083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9413 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4938 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.2463 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.0914 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.4125 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.4857 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.074 calculate D2E/DX2 analytically ! ! R13 R(3,8) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.1423 calculate D2E/DX2 analytically ! ! R15 R(3,15) 2.3178 calculate D2E/DX2 analytically ! ! R16 R(3,16) 2.4699 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.2776 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.0269 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.321 calculate D2E/DX2 analytically ! ! R20 R(7,10) 2.3897 calculate D2E/DX2 analytically ! ! R21 R(7,11) 2.2531 calculate D2E/DX2 analytically ! ! R22 R(8,11) 2.4991 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.0722 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.074 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.074 calculate D2E/DX2 analytically ! ! R29 R(11,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 97.1982 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 76.8701 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 125.5541 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 127.2236 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 80.8079 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 76.1614 calculate D2E/DX2 analytically ! ! A10 A(5,1,12) 63.6172 calculate D2E/DX2 analytically ! ! A11 A(5,1,13) 109.0395 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 53.6868 calculate D2E/DX2 analytically ! ! A13 A(10,1,13) 55.0876 calculate D2E/DX2 analytically ! ! A14 A(12,1,13) 49.8791 calculate D2E/DX2 analytically ! ! A15 A(1,2,3) 124.3054 calculate D2E/DX2 analytically ! ! A16 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 115.862 calculate D2E/DX2 analytically ! ! A18 A(3,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(3,2,13) 121.3898 calculate D2E/DX2 analytically ! ! A20 A(6,2,13) 88.9434 calculate D2E/DX2 analytically ! ! A21 A(6,2,15) 87.542 calculate D2E/DX2 analytically ! ! A22 A(13,2,15) 63.4976 calculate D2E/DX2 analytically ! ! A23 A(2,3,7) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(2,3,8) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(2,3,11) 91.8879 calculate D2E/DX2 analytically ! ! A26 A(2,3,16) 117.5265 calculate D2E/DX2 analytically ! ! A27 A(7,3,8) 117.4591 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 109.0703 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 68.9474 calculate D2E/DX2 analytically ! ! A30 A(8,3,15) 81.6579 calculate D2E/DX2 analytically ! ! A31 A(8,3,16) 83.0533 calculate D2E/DX2 analytically ! ! A32 A(15,3,16) 44.9186 calculate D2E/DX2 analytically ! ! A33 A(3,7,10) 86.2366 calculate D2E/DX2 analytically ! ! A34 A(4,9,5) 50.0335 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 123.4689 calculate D2E/DX2 analytically ! ! A36 A(4,9,12) 79.2481 calculate D2E/DX2 analytically ! ! A37 A(4,9,13) 67.2763 calculate D2E/DX2 analytically ! ! A38 A(5,9,12) 73.9328 calculate D2E/DX2 analytically ! ! A39 A(5,9,13) 113.4296 calculate D2E/DX2 analytically ! ! A40 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A41 A(10,9,13) 121.1212 calculate D2E/DX2 analytically ! ! A42 A(12,9,13) 117.4591 calculate D2E/DX2 analytically ! ! A43 A(1,10,7) 68.1005 calculate D2E/DX2 analytically ! ! A44 A(1,10,11) 107.1702 calculate D2E/DX2 analytically ! ! A45 A(1,10,14) 111.1446 calculate D2E/DX2 analytically ! ! A46 A(5,10,7) 66.3456 calculate D2E/DX2 analytically ! ! A47 A(5,10,11) 124.4159 calculate D2E/DX2 analytically ! ! A48 A(5,10,14) 85.8439 calculate D2E/DX2 analytically ! ! A49 A(7,10,9) 118.8031 calculate D2E/DX2 analytically ! ! A50 A(7,10,14) 84.1215 calculate D2E/DX2 analytically ! ! A51 A(9,10,11) 124.3054 calculate D2E/DX2 analytically ! ! A52 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A53 A(11,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A54 A(3,11,10) 90.0926 calculate D2E/DX2 analytically ! ! A55 A(7,11,8) 45.0443 calculate D2E/DX2 analytically ! ! A56 A(7,11,15) 113.4068 calculate D2E/DX2 analytically ! ! A57 A(7,11,16) 79.5318 calculate D2E/DX2 analytically ! ! A58 A(8,11,10) 115.3311 calculate D2E/DX2 analytically ! ! A59 A(8,11,15) 72.6762 calculate D2E/DX2 analytically ! ! A60 A(8,11,16) 81.5676 calculate D2E/DX2 analytically ! ! A61 A(10,11,15) 121.1212 calculate D2E/DX2 analytically ! ! A62 A(10,11,16) 121.4197 calculate D2E/DX2 analytically ! ! A63 A(15,11,16) 117.4591 calculate D2E/DX2 analytically ! ! A64 A(2,13,9) 83.3347 calculate D2E/DX2 analytically ! ! A65 A(2,15,11) 83.3476 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -101.6651 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 78.3349 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -81.1709 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 98.8291 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,15) -2.836 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,3) -54.1684 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,6) 125.8316 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,15) 24.1665 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -78.0819 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,6) 101.9181 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,15) 0.253 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,7) 50.9449 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) -5.0155 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,14) 125.0528 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,7) 170.6174 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,11) 114.657 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,14) -115.2746 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) -153.214 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,11) 150.8256 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -79.106 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,7) 144.3215 calculate D2E/DX2 analytically ! ! D26 D(13,1,10,11) 88.3612 calculate D2E/DX2 analytically ! ! D27 D(13,1,10,14) -141.5705 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,8) -180.0 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,11) 81.4066 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,16) 80.8778 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,11) -98.5934 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,16) -99.1222 calculate D2E/DX2 analytically ! ! D36 D(13,2,3,7) -72.6678 calculate D2E/DX2 analytically ! ! D37 D(13,2,3,8) 107.3322 calculate D2E/DX2 analytically ! ! D38 D(13,2,3,11) 8.7388 calculate D2E/DX2 analytically ! ! D39 D(13,2,3,16) 8.2101 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,9) 55.4702 calculate D2E/DX2 analytically ! ! D41 D(6,2,13,9) 177.8848 calculate D2E/DX2 analytically ! ! D42 D(15,2,13,9) 90.1047 calculate D2E/DX2 analytically ! ! D43 D(1,2,15,11) -60.5532 calculate D2E/DX2 analytically ! ! D44 D(6,2,15,11) 179.5277 calculate D2E/DX2 analytically ! ! D45 D(13,2,15,11) -90.4276 calculate D2E/DX2 analytically ! ! D46 D(2,3,7,10) 55.6612 calculate D2E/DX2 analytically ! ! D47 D(8,3,7,10) -124.3388 calculate D2E/DX2 analytically ! ! D48 D(15,3,7,10) -33.9577 calculate D2E/DX2 analytically ! ! D49 D(16,3,7,10) -54.5864 calculate D2E/DX2 analytically ! ! D50 D(2,3,11,10) -57.3794 calculate D2E/DX2 analytically ! ! D51 D(1,5,9,10) 112.2485 calculate D2E/DX2 analytically ! ! D52 D(3,7,10,1) -61.0265 calculate D2E/DX2 analytically ! ! D53 D(3,7,10,5) -88.6087 calculate D2E/DX2 analytically ! ! D54 D(3,7,10,9) -57.9969 calculate D2E/DX2 analytically ! ! D55 D(3,7,10,14) -176.6351 calculate D2E/DX2 analytically ! ! D56 D(4,9,10,7) -0.9562 calculate D2E/DX2 analytically ! ! D57 D(4,9,10,11) -81.8488 calculate D2E/DX2 analytically ! ! D58 D(4,9,10,14) 98.1512 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) -99.1073 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,11) -180.0 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,7) 80.8927 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D65 D(4,9,13,2) 56.6657 calculate D2E/DX2 analytically ! ! D66 D(5,9,13,2) 36.7944 calculate D2E/DX2 analytically ! ! D67 D(10,9,13,2) -59.7939 calculate D2E/DX2 analytically ! ! D68 D(12,9,13,2) 120.2061 calculate D2E/DX2 analytically ! ! D69 D(1,10,11,3) 30.8289 calculate D2E/DX2 analytically ! ! D70 D(1,10,11,8) 30.4891 calculate D2E/DX2 analytically ! ! D71 D(1,10,11,15) -53.8266 calculate D2E/DX2 analytically ! ! D72 D(1,10,11,16) 126.1734 calculate D2E/DX2 analytically ! ! D73 D(5,10,11,3) 9.8794 calculate D2E/DX2 analytically ! ! D74 D(5,10,11,8) 9.5395 calculate D2E/DX2 analytically ! ! D75 D(5,10,11,15) -74.7762 calculate D2E/DX2 analytically ! ! D76 D(5,10,11,16) 105.2238 calculate D2E/DX2 analytically ! ! D77 D(9,10,11,3) 84.6556 calculate D2E/DX2 analytically ! ! D78 D(9,10,11,8) 84.3158 calculate D2E/DX2 analytically ! ! D79 D(9,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D80 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D81 D(14,10,11,3) -95.3444 calculate D2E/DX2 analytically ! ! D82 D(14,10,11,8) -95.6842 calculate D2E/DX2 analytically ! ! D83 D(14,10,11,15) 180.0 calculate D2E/DX2 analytically ! ! D84 D(14,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D85 D(7,11,15,2) -32.8851 calculate D2E/DX2 analytically ! ! D86 D(8,11,15,2) -52.5752 calculate D2E/DX2 analytically ! ! D87 D(10,11,15,2) 57.0099 calculate D2E/DX2 analytically ! ! D88 D(16,11,15,2) -122.9901 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 -2.000000 -0.442623 0.000000 2 6 0 -1.762009 -1.667191 -0.609805 3 6 0 -1.764946 -2.886225 0.055039 4 1 0 -1.986458 0.472214 -0.559068 5 1 0 -2.205010 -0.377011 1.052191 6 1 0 -1.562237 -1.671781 -1.666724 7 1 0 -1.958213 -2.942687 1.109979 8 1 0 -1.574954 -3.805738 -0.462712 9 6 0 -3.938191 -0.551340 0.015781 10 6 0 -3.998297 -1.791128 0.638181 11 6 0 -3.902313 -3.006203 -0.026987 12 1 0 -4.017588 0.359624 0.575699 13 1 0 -3.810071 -0.469595 -1.047395 14 1 0 -4.127723 -1.811619 1.705812 15 1 0 -3.772401 -3.047095 -1.092299 16 1 0 -3.954779 -3.938043 0.500828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 C 2.455498 1.388549 0.000000 4 H 1.072225 2.151745 3.421302 0.000000 5 H 1.073983 2.150126 2.735712 1.834422 0.000000 6 H 2.116703 1.075643 2.116703 2.450220 3.079299 7 H 2.735712 2.150126 1.073983 3.801061 2.578166 8 H 3.421302 2.151745 1.072225 4.298778 3.801061 9 C 1.941301 2.524331 3.190019 2.277581 2.026931 10 C 2.493778 2.563944 2.554829 3.256320 2.320992 11 C 3.192408 2.591048 2.142304 4.006620 3.310304 12 H 2.246262 3.255923 3.985100 2.329349 2.013732 13 H 2.091440 2.412525 3.352312 2.109747 2.644438 14 H 3.051418 3.313539 3.076126 3.864013 2.486392 15 H 3.334336 2.485681 2.317788 3.982395 3.766284 16 H 4.036082 3.346418 2.469903 4.944496 4.005826 6 7 8 9 10 6 H 0.000000 7 H 3.079299 0.000000 8 H 2.450220 1.834422 0.000000 9 C 3.119514 3.291827 4.050302 0.000000 10 C 3.355774 2.389691 3.338145 1.388549 0.000000 11 C 3.153630 2.253054 2.499143 2.455498 1.388549 12 H 3.896642 3.928325 4.939129 1.072225 2.151745 13 H 2.623276 3.768265 4.058010 1.073983 2.150126 14 H 4.239726 2.518155 3.898159 2.116703 1.075643 15 H 2.665761 2.855207 2.408463 2.735712 2.150126 16 H 3.944425 2.312591 2.570892 3.421302 2.151745 11 12 13 14 15 11 C 0.000000 12 H 3.421302 0.000000 13 H 2.735712 1.834422 0.000000 14 H 2.116703 2.450220 3.079299 0.000000 15 H 1.073983 3.801061 2.578166 3.079299 0.000000 16 H 1.072225 4.298778 3.801061 2.450220 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237228 0.919989 -0.255978 2 6 0 0.005777 1.261178 0.287335 3 6 0 -1.215045 1.022078 -0.329507 4 1 0 2.153168 1.126784 0.261667 5 1 0 1.307266 0.437800 -1.213071 6 1 0 -0.003035 1.742343 1.249317 7 1 0 -1.267514 0.544989 -1.290273 8 1 0 -2.139964 1.305509 0.132943 9 6 0 1.220932 -0.951271 0.260523 10 6 0 -0.017684 -1.234595 -0.299502 11 6 0 -1.232607 -1.014256 0.335700 12 1 0 2.131829 -1.140377 -0.272556 13 1 0 1.301800 -0.533393 1.246564 14 1 0 -0.037329 -1.652225 -1.290566 15 1 0 -1.274309 -0.599524 1.325496 16 1 0 -2.163519 -1.250643 -0.140946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979242 4.4464080 2.6094462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7692433628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.551356915 A.U. after 13 cycles Convg = 0.7892D-08 -V/T = 2.0005 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.48D-02 1.36D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.23D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.03D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.34D-07 9.12D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.66D-09 7.35D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-11 5.18D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17078 -11.16980 -11.16923 -11.16844 -11.15253 Alpha occ. eigenvalues -- -11.15073 -1.11859 -1.02092 -0.97705 -0.86249 Alpha occ. eigenvalues -- -0.77511 -0.75527 -0.66117 -0.64115 -0.62369 Alpha occ. eigenvalues -- -0.58251 -0.54350 -0.51673 -0.50782 -0.50168 Alpha occ. eigenvalues -- -0.47648 -0.29811 -0.28208 Alpha virt. eigenvalues -- 0.16612 0.17030 0.26679 0.27971 0.28667 Alpha virt. eigenvalues -- 0.29339 0.32836 0.36161 0.36724 0.36914 Alpha virt. eigenvalues -- 0.38185 0.40332 0.42274 0.53125 0.55676 Alpha virt. eigenvalues -- 0.57243 0.60466 0.89917 0.90242 0.92869 Alpha virt. eigenvalues -- 0.93719 0.97644 1.00120 1.00788 1.06130 Alpha virt. eigenvalues -- 1.06399 1.08136 1.15742 1.17642 1.20847 Alpha virt. eigenvalues -- 1.25528 1.28587 1.31164 1.31950 1.34090 Alpha virt. eigenvalues -- 1.36712 1.36779 1.41923 1.43003 1.43693 Alpha virt. eigenvalues -- 1.49036 1.54262 1.64232 1.65604 1.71287 Alpha virt. eigenvalues -- 1.78721 1.91992 2.15366 2.25502 2.27455 Alpha virt. eigenvalues -- 2.79013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.512569 0.412677 -0.095521 0.393662 0.406985 -0.040712 2 C 0.412677 5.396512 0.490665 -0.045039 -0.046660 0.405558 3 C -0.095521 0.490665 5.378736 0.002331 0.002545 -0.036801 4 H 0.393662 -0.045039 0.002331 0.453741 -0.018588 -0.001157 5 H 0.406985 -0.046660 0.002545 -0.018588 0.467517 0.001785 6 H -0.040712 0.405558 -0.036801 -0.001157 0.001785 0.451832 7 H 0.002014 -0.050385 0.405931 -0.000008 0.001187 0.001787 8 H 0.002398 -0.046702 0.390971 -0.000043 -0.000005 -0.001345 9 C 0.047882 -0.086613 -0.015408 -0.016333 -0.049561 0.000709 10 C -0.092866 -0.106783 -0.069319 0.003057 -0.015616 0.000828 11 C -0.015595 -0.062945 -0.000555 0.000151 0.000887 0.000590 12 H -0.019917 0.003040 0.000169 -0.001357 -0.003677 -0.000032 13 H -0.040794 -0.010852 0.000880 -0.002981 0.004072 0.001102 14 H 0.000681 0.001092 0.000489 -0.000031 0.001445 0.000000 15 H 0.000610 -0.007859 -0.017663 -0.000007 0.000031 0.000595 16 H 0.000128 0.001234 -0.004339 0.000000 -0.000004 -0.000014 7 8 9 10 11 12 1 C 0.002014 0.002398 0.047882 -0.092866 -0.015595 -0.019917 2 C -0.050385 -0.046702 -0.086613 -0.106783 -0.062945 0.003040 3 C 0.405931 0.390971 -0.015408 -0.069319 -0.000555 0.000169 4 H -0.000008 -0.000043 -0.016333 0.003057 0.000151 -0.001357 5 H 0.001187 -0.000005 -0.049561 -0.015616 0.000887 -0.003677 6 H 0.001787 -0.001345 0.000709 0.000828 0.000590 -0.000032 7 H 0.459624 -0.020950 0.000630 -0.011922 -0.022866 -0.000012 8 H -0.020950 0.453738 0.000114 0.001355 -0.002585 0.000000 9 C 0.000630 0.000114 5.515112 0.413050 -0.095356 0.394305 10 C -0.011922 0.001355 0.413050 5.423019 0.492567 -0.045616 11 C -0.022866 -0.002585 -0.095356 0.492567 5.373706 0.002345 12 H -0.000012 0.000000 0.394305 -0.045616 0.002345 0.455753 13 H 0.000030 -0.000001 0.402816 -0.046528 0.002309 -0.018030 14 H 0.000787 -0.000013 -0.041184 0.404685 -0.037009 -0.001108 15 H 0.001574 -0.000774 0.001783 -0.050193 0.402610 -0.000009 16 H -0.000958 -0.000585 0.002414 -0.047427 0.391610 -0.000044 13 14 15 16 1 C -0.040794 0.000681 0.000610 0.000128 2 C -0.010852 0.001092 -0.007859 0.001234 3 C 0.000880 0.000489 -0.017663 -0.004339 4 H -0.002981 -0.000031 -0.000007 0.000000 5 H 0.004072 0.001445 0.000031 -0.000004 6 H 0.001102 0.000000 0.000595 -0.000014 7 H 0.000030 0.000787 0.001574 -0.000958 8 H -0.000001 -0.000013 -0.000774 -0.000585 9 C 0.402816 -0.041184 0.001783 0.002414 10 C -0.046528 0.404685 -0.050193 -0.047427 11 C 0.002309 -0.037009 0.402610 0.391610 12 H -0.018030 -0.001108 -0.000009 -0.000044 13 H 0.456867 0.001779 0.001192 -0.000005 14 H 0.001779 0.451738 0.001794 -0.001293 15 H 0.001192 0.001794 0.453541 -0.020555 16 H -0.000005 -0.001293 -0.020555 0.454392 Mulliken atomic charges: 1 1 C -0.474201 2 C -0.246937 3 C -0.433110 4 H 0.232602 5 H 0.247658 6 H 0.215274 7 H 0.233537 8 H 0.224426 9 C -0.474358 10 C -0.252288 11 C -0.429863 12 H 0.234191 13 H 0.248143 14 H 0.216148 15 H 0.233330 16 H 0.225447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006060 2 C -0.031663 3 C 0.024854 9 C 0.007977 10 C -0.036141 11 C 0.028914 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.803978 2 C -0.512089 3 C -0.839640 4 H 0.508386 5 H 0.303111 6 H 0.479706 7 H 0.323582 8 H 0.532799 9 C -0.809400 10 C -0.492173 11 C -0.840690 12 H 0.497734 13 H 0.319726 14 H 0.469220 15 H 0.337821 16 H 0.525885 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.007519 2 C -0.032383 3 C 0.016742 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008059 10 C -0.022953 11 C 0.023015 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 547.4857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0047 Y= -0.0362 Z= 0.0455 Tot= 0.0583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7574 YY= -46.5484 ZZ= -37.5335 XY= -0.0881 XZ= 0.0603 YZ= 4.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8557 YY= -6.9353 ZZ= 2.0796 XY= -0.0881 XZ= 0.0603 YZ= 4.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5592 YYY= 0.7535 ZZZ= 0.3124 XYY= -1.1624 XXY= -0.0243 XXZ= 0.1000 XZZ= -0.0799 YZZ= -0.4012 YYZ= 0.4449 XYZ= 0.6556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.7534 YYYY= -364.5971 ZZZZ= -91.0507 XXXY= -0.2590 XXXZ= 0.3160 YYYX= -0.3880 YYYZ= 16.2188 ZZZX= 0.1335 ZZZY= 8.5029 XXYY= -111.4662 XXZZ= -71.0255 YYZZ= -70.7325 XXYZ= 8.3034 YYXZ= 0.0095 ZZXY= -0.0164 N-N= 2.357692433628D+02 E-N=-1.009828355679D+03 KE= 2.314388663006D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.767 -0.032 60.315 0.024 3.856 45.755 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032107444 -0.008102015 0.008714576 2 6 0.079258322 -0.021007742 0.007140484 3 6 -0.016098158 0.028572398 -0.014317012 4 1 0.015500462 0.001199527 0.002969243 5 1 0.044309921 0.006152415 0.002875066 6 1 -0.000815643 -0.000278648 -0.000686783 7 1 0.025101354 -0.000631527 -0.001152930 8 1 0.005493745 0.000593931 0.000861945 9 6 0.032681820 -0.005643193 -0.011454212 10 6 -0.085249390 -0.030453570 -0.006716213 11 6 0.013642881 0.032057429 0.013260358 12 1 -0.018030345 -0.000612903 -0.002764895 13 1 -0.038007416 0.000588677 -0.000722391 14 1 0.001018556 -0.000157583 0.000838023 15 1 -0.020367018 -0.002351098 0.001967360 16 1 -0.006331647 0.000073903 -0.000812621 ------------------------------------------------------------------- Cartesian Forces: Max 0.085249390 RMS 0.022939021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023947169 RMS 0.004985065 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 --- -0.03009 0.00432 0.00589 0.00643 0.00839 Eigenvalues --- 0.01066 0.01189 0.01270 0.01358 0.01411 Eigenvalues --- 0.01455 0.01577 0.01619 0.01840 0.01925 Eigenvalues --- 0.02376 0.02638 0.03216 0.03843 0.04135 Eigenvalues --- 0.05334 0.05540 0.05578 0.07146 0.07444 Eigenvalues --- 0.08333 0.08728 0.10117 0.23061 0.23660 Eigenvalues --- 0.24770 0.28392 0.29464 0.29971 0.31637 Eigenvalues --- 0.32250 0.33811 0.35177 0.36657 0.38953 Eigenvalues --- 0.39173 0.39645 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.31843 -0.28325 -0.19513 -0.18976 0.17700 R6 D1 D61 D2 D60 1 0.17191 0.14977 0.14733 0.14447 0.14088 RFO step: Lambda0=5.420308629D-03 Lambda=-4.27427692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.01470415 RMS(Int)= 0.00038235 Iteration 2 RMS(Cart)= 0.00026533 RMS(Int)= 0.00027460 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 0.00014 0.00000 -0.01439 -0.01476 2.60922 R2 2.02621 -0.00166 0.00000 -0.00105 -0.00123 2.02498 R3 2.02953 -0.00745 0.00000 -0.00881 -0.00912 2.02042 R4 3.66853 0.00415 0.00000 0.08363 0.08359 3.75211 R5 4.71256 0.00618 0.00000 0.07171 0.07201 4.78457 R6 4.24482 0.00671 0.00000 0.08205 0.08209 4.32691 R7 3.95225 0.00899 0.00000 0.07982 0.07969 4.03194 R8 2.62398 -0.02229 0.00000 -0.00584 -0.00580 2.61818 R9 2.03267 0.00052 0.00000 -0.00052 -0.00052 2.03215 R10 4.55901 0.01250 0.00000 0.07938 0.07986 4.63887 R11 4.69726 0.00192 0.00000 0.04695 0.04723 4.74449 R12 2.02953 -0.00340 0.00000 -0.00529 -0.00514 2.02439 R13 2.02621 -0.00260 0.00000 -0.00059 -0.00059 2.02562 R14 4.04837 0.00696 0.00000 -0.04349 -0.04329 4.00507 R15 4.37998 0.00396 0.00000 0.00075 0.00044 4.38043 R16 4.66744 0.00704 0.00000 -0.01213 -0.01221 4.65523 R17 4.30400 0.00621 0.00000 0.07894 0.07886 4.38287 R18 3.83035 0.01242 0.00000 0.09644 0.09630 3.92665 R19 4.38604 0.01464 0.00000 0.09061 0.09098 4.47702 R20 4.51586 0.00544 0.00000 0.06843 0.06870 4.58456 R21 4.25765 0.00514 0.00000 0.01573 0.01516 4.27281 R22 4.72270 0.00726 0.00000 -0.01249 -0.01249 4.71021 R23 2.62398 -0.00307 0.00000 -0.01728 -0.01771 2.60627 R24 2.02621 -0.00162 0.00000 -0.00135 -0.00158 2.02464 R25 2.02953 -0.00602 0.00000 -0.00728 -0.00764 2.02189 R26 2.62398 -0.02395 0.00000 -0.00710 -0.00696 2.61701 R27 2.03267 0.00071 0.00000 -0.00023 -0.00023 2.03244 R28 2.02953 -0.00285 0.00000 -0.00474 -0.00456 2.02498 R29 2.02621 -0.00214 0.00000 -0.00068 -0.00069 2.02553 A1 2.11917 -0.00189 0.00000 -0.00282 -0.00271 2.11646 A2 2.11396 0.00201 0.00000 0.00698 0.00660 2.12057 A3 1.69643 0.00225 0.00000 0.00761 0.00782 1.70424 A4 1.34164 0.00447 0.00000 0.02042 0.02044 1.36207 A5 2.19133 0.00100 0.00000 -0.00260 -0.00228 2.18905 A6 2.05005 -0.00012 0.00000 -0.00416 -0.00426 2.04578 A7 2.22047 0.00031 0.00000 -0.01100 -0.01100 2.20947 A8 1.41036 0.00230 0.00000 0.00271 0.00260 1.41297 A9 1.32927 0.00355 0.00000 0.01234 0.01224 1.34151 A10 1.11033 0.00579 0.00000 0.02096 0.02089 1.13122 A11 1.90310 0.00323 0.00000 0.00112 0.00121 1.90431 A12 0.93701 -0.00313 0.00000 -0.02129 -0.02104 0.91597 A13 0.96146 -0.00337 0.00000 -0.02211 -0.02195 0.93951 A14 0.87055 -0.00327 0.00000 -0.02220 -0.02184 0.84871 A15 2.16954 -0.00527 0.00000 -0.01664 -0.01718 2.15236 A16 2.05682 0.00306 0.00000 0.00985 0.00991 2.06673 A17 2.02217 -0.00910 0.00000 -0.02124 -0.02146 2.00072 A18 2.05682 0.00221 0.00000 0.00679 0.00666 2.06348 A19 2.11865 -0.00605 0.00000 -0.04839 -0.04826 2.07039 A20 1.55235 0.00249 0.00000 0.01203 0.01198 1.56434 A21 1.52790 0.00227 0.00000 0.00470 0.00490 1.53280 A22 1.10824 -0.00823 0.00000 -0.03040 -0.03021 1.07803 A23 2.11396 0.00588 0.00000 0.00811 0.00670 2.12066 A24 2.11917 -0.00134 0.00000 -0.00240 -0.00332 2.11585 A25 1.60375 0.00309 0.00000 0.02777 0.02800 1.63174 A26 2.05122 0.00186 0.00000 0.02841 0.02853 2.07975 A27 2.05005 -0.00454 0.00000 -0.00571 -0.00643 2.04361 A28 1.90364 -0.00135 0.00000 0.02927 0.02901 1.93265 A29 1.20336 0.00029 0.00000 0.03167 0.03152 1.23488 A30 1.42520 0.00179 0.00000 0.02084 0.02079 1.44599 A31 1.44955 0.00047 0.00000 0.00734 0.00742 1.45698 A32 0.78398 -0.00308 0.00000 -0.00069 -0.00078 0.78319 A33 1.50511 -0.00098 0.00000 -0.01671 -0.01692 1.48819 A34 0.87325 -0.00413 0.00000 -0.02317 -0.02274 0.85051 A35 2.15494 0.00112 0.00000 -0.00324 -0.00300 2.15194 A36 1.38314 0.00247 0.00000 0.00409 0.00405 1.38719 A37 1.17419 0.00464 0.00000 0.01197 0.01186 1.18606 A38 1.29037 0.00363 0.00000 0.01620 0.01610 1.30647 A39 1.97972 0.00070 0.00000 -0.01035 -0.01014 1.96958 A40 2.11917 -0.00229 0.00000 0.00044 0.00051 2.11968 A41 2.11396 0.00147 0.00000 0.00579 0.00556 2.11952 A42 2.05005 0.00082 0.00000 -0.00623 -0.00625 2.04380 A43 1.18858 -0.00791 0.00000 -0.03008 -0.02999 1.15859 A44 1.87047 -0.00430 0.00000 -0.04115 -0.04119 1.82928 A45 1.93984 -0.00049 0.00000 0.00350 0.00351 1.94335 A46 1.15795 -0.00864 0.00000 -0.03459 -0.03436 1.12359 A47 2.17147 -0.00652 0.00000 -0.05365 -0.05347 2.11800 A48 1.49826 0.00180 0.00000 0.01242 0.01241 1.51067 A49 2.07351 -0.00848 0.00000 -0.02157 -0.02171 2.05180 A50 1.46820 0.00273 0.00000 0.00769 0.00785 1.47605 A51 2.16954 -0.00442 0.00000 -0.01636 -0.01662 2.15291 A52 2.05682 0.00155 0.00000 0.00805 0.00803 2.06485 A53 2.05682 0.00287 0.00000 0.00831 0.00799 2.06481 A54 1.57241 0.00412 0.00000 0.03133 0.03156 1.60398 A55 0.78617 -0.00362 0.00000 -0.00220 -0.00234 0.78383 A56 1.97932 -0.00234 0.00000 0.02136 0.02106 2.00038 A57 1.38809 0.00139 0.00000 0.02004 0.02003 1.40812 A58 2.01291 0.00275 0.00000 0.03171 0.03183 2.04474 A59 1.26844 0.00002 0.00000 0.02619 0.02603 1.29447 A60 1.42362 0.00027 0.00000 0.00745 0.00750 1.43112 A61 2.11396 0.00532 0.00000 0.00489 0.00361 2.11758 A62 2.11917 -0.00136 0.00000 -0.00158 -0.00245 2.11673 A63 2.05005 -0.00396 0.00000 -0.00332 -0.00394 2.04611 A64 1.45447 -0.00071 0.00000 0.00330 0.00331 1.45777 A65 1.45469 -0.00045 0.00000 -0.01093 -0.01111 1.44358 D1 3.14159 -0.00045 0.00000 0.02977 0.02942 -3.11217 D2 0.00000 -0.00576 0.00000 -0.00868 -0.00881 -0.00881 D3 -1.77439 -0.00470 0.00000 -0.00707 -0.00715 -1.78154 D4 0.00000 0.01134 0.00000 0.05982 0.05958 0.05958 D5 3.14159 0.00603 0.00000 0.02137 0.02134 -3.12025 D6 1.36720 0.00709 0.00000 0.02298 0.02301 1.39021 D7 -1.41670 0.00293 0.00000 0.03792 0.03760 -1.37910 D8 1.72489 -0.00237 0.00000 -0.00054 -0.00064 1.72426 D9 -0.04950 -0.00132 0.00000 0.00107 0.00103 -0.04847 D10 -0.94542 0.00224 0.00000 0.02829 0.02803 -0.91739 D11 2.19618 -0.00307 0.00000 -0.01016 -0.01021 2.18597 D12 0.42178 -0.00201 0.00000 -0.00855 -0.00854 0.41324 D13 -1.36279 0.00204 0.00000 0.02927 0.02911 -1.33367 D14 1.77881 -0.00326 0.00000 -0.00918 -0.00912 1.76969 D15 0.00442 -0.00221 0.00000 -0.00757 -0.00746 -0.00304 D16 0.88916 -0.00027 0.00000 0.00285 0.00296 0.89211 D17 -0.08754 -0.00090 0.00000 0.01282 0.01260 -0.07494 D18 2.18258 -0.00083 0.00000 -0.00535 -0.00529 2.17730 D19 2.97784 0.00071 0.00000 0.01262 0.01269 2.99053 D20 2.00114 0.00007 0.00000 0.02258 0.02234 2.02348 D21 -2.01192 0.00014 0.00000 0.00442 0.00445 -2.00747 D22 -2.67409 -0.00118 0.00000 -0.00401 -0.00382 -2.67791 D23 2.63240 -0.00182 0.00000 0.00595 0.00582 2.63822 D24 -1.38066 -0.00174 0.00000 -0.01221 -0.01207 -1.39273 D25 2.51889 0.00026 0.00000 0.00608 0.00591 2.52480 D26 1.54219 -0.00037 0.00000 0.01605 0.01556 1.55775 D27 -2.47087 -0.00030 0.00000 -0.00212 -0.00233 -2.47320 D28 0.00000 -0.00868 0.00000 -0.07635 -0.07637 -0.07637 D29 -3.14159 -0.00371 0.00000 0.00976 0.01004 -3.13155 D30 1.42081 -0.00705 0.00000 -0.02578 -0.02551 1.39530 D31 1.41158 -0.00480 0.00000 -0.01843 -0.01807 1.39352 D32 3.14159 -0.00337 0.00000 -0.03790 -0.03820 3.10340 D33 0.00000 0.00160 0.00000 0.04822 0.04821 0.04821 D34 -1.72078 -0.00174 0.00000 0.01268 0.01266 -1.70812 D35 -1.73001 0.00050 0.00000 0.02002 0.02010 -1.70991 D36 -1.26829 -0.00264 0.00000 -0.05173 -0.05206 -1.32036 D37 1.87330 0.00233 0.00000 0.03438 0.03434 1.90764 D38 0.15252 -0.00101 0.00000 -0.00116 -0.00121 0.15131 D39 0.14329 0.00124 0.00000 0.00619 0.00624 0.14953 D40 0.96814 -0.00167 0.00000 0.00146 0.00138 0.96952 D41 3.10468 0.00060 0.00000 0.00066 0.00055 3.10523 D42 1.57262 -0.00069 0.00000 0.00144 0.00147 1.57409 D43 -1.05685 0.00300 0.00000 -0.01041 -0.01017 -1.06703 D44 3.13335 0.00040 0.00000 -0.01922 -0.01904 3.11431 D45 -1.57826 0.00241 0.00000 -0.00679 -0.00674 -1.58500 D46 0.97147 0.00896 0.00000 0.06280 0.06330 1.03477 D47 -2.17012 0.00418 0.00000 -0.02002 -0.01968 -2.18980 D48 -0.59267 0.00400 0.00000 0.01786 0.01780 -0.57488 D49 -0.95271 0.00772 0.00000 0.01483 0.01460 -0.93811 D50 -1.00146 -0.00550 0.00000 -0.01322 -0.01308 -1.01454 D51 1.95911 0.00261 0.00000 0.00891 0.00892 1.96803 D52 -1.06511 0.00082 0.00000 -0.01280 -0.01259 -1.07770 D53 -1.54651 0.00183 0.00000 -0.00885 -0.00884 -1.55535 D54 -1.01224 0.00209 0.00000 -0.01240 -0.01228 -1.02452 D55 -3.08286 0.00029 0.00000 -0.02215 -0.02192 -3.10478 D56 -0.01669 -0.00253 0.00000 -0.00584 -0.00562 -0.02231 D57 -1.42853 0.00174 0.00000 0.03415 0.03405 -1.39448 D58 1.71306 -0.00326 0.00000 -0.00411 -0.00400 1.70906 D59 -1.72975 -0.00504 0.00000 -0.00956 -0.00951 -1.73926 D60 3.14159 -0.00078 0.00000 0.03042 0.03016 -3.11143 D61 0.00000 -0.00578 0.00000 -0.00784 -0.00789 -0.00789 D62 1.41184 0.00495 0.00000 0.01147 0.01156 1.42341 D63 0.00000 0.00921 0.00000 0.05145 0.05123 0.05123 D64 3.14159 0.00421 0.00000 0.01319 0.01318 -3.12841 D65 0.98900 -0.00406 0.00000 -0.02619 -0.02572 0.96328 D66 0.64218 -0.00263 0.00000 -0.01874 -0.01869 0.62349 D67 -1.04360 -0.00729 0.00000 -0.02697 -0.02692 -1.07053 D68 2.09799 0.00232 0.00000 -0.00674 -0.00673 2.09126 D69 0.53807 -0.00371 0.00000 -0.01285 -0.01256 0.52551 D70 0.53214 -0.00145 0.00000 -0.00507 -0.00475 0.52739 D71 -0.93945 -0.00523 0.00000 -0.05733 -0.05720 -0.99665 D72 2.20214 -0.00002 0.00000 0.02465 0.02494 2.22708 D73 0.17243 -0.00125 0.00000 -0.00249 -0.00263 0.16979 D74 0.16650 0.00100 0.00000 0.00529 0.00518 0.17167 D75 -1.30509 -0.00277 0.00000 -0.04696 -0.04728 -1.35237 D76 1.83650 0.00243 0.00000 0.03501 0.03486 1.87137 D77 1.47752 -0.00646 0.00000 -0.02606 -0.02580 1.45172 D78 1.47159 -0.00421 0.00000 -0.01829 -0.01799 1.45360 D79 0.00000 -0.00798 0.00000 -0.07054 -0.07044 -0.07044 D80 3.14159 -0.00277 0.00000 0.01144 0.01170 -3.12989 D81 -1.66407 -0.00146 0.00000 0.01220 0.01225 -1.65182 D82 -1.67000 0.00079 0.00000 0.01997 0.02006 -1.64995 D83 3.14159 -0.00298 0.00000 -0.03228 -0.03239 3.10920 D84 0.00000 0.00223 0.00000 0.04970 0.04975 0.04975 D85 -0.57395 0.00301 0.00000 0.01511 0.01520 -0.55876 D86 -0.91761 0.00666 0.00000 0.00953 0.00960 -0.90802 D87 0.99501 0.00928 0.00000 0.06007 0.06054 1.05555 D88 -2.14658 0.00427 0.00000 -0.01877 -0.01840 -2.16499 Item Value Threshold Converged? Maximum Force 0.023947 0.000450 NO RMS Force 0.004985 0.000300 NO Maximum Displacement 0.078569 0.001800 NO RMS Displacement 0.014780 0.001200 NO Predicted change in Energy=-1.545179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978983 -0.452621 -0.003892 2 6 0 -1.734807 -1.665355 -0.617154 3 6 0 -1.776341 -2.878238 0.051238 4 1 0 -1.964246 0.464057 -0.558652 5 1 0 -2.163433 -0.385203 1.047076 6 1 0 -1.535684 -1.673492 -1.673894 7 1 0 -1.936048 -2.929172 1.109304 8 1 0 -1.572016 -3.799883 -0.456522 9 6 0 -3.961275 -0.563347 0.020595 10 6 0 -4.027739 -1.790930 0.645702 11 6 0 -3.891154 -2.995059 -0.024574 12 1 0 -4.043968 0.350661 0.573433 13 1 0 -3.843981 -0.482688 -1.039834 14 1 0 -4.158482 -1.813356 1.713012 15 1 0 -3.787875 -3.030743 -1.090560 16 1 0 -3.959160 -3.931074 0.493246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380738 0.000000 3 C 2.434691 1.385481 0.000000 4 H 1.071576 2.142537 3.402677 0.000000 5 H 1.069159 2.142936 2.712334 1.827370 0.000000 6 H 2.115644 1.075367 2.117878 2.448785 3.075294 7 H 2.715576 2.149043 1.071263 3.781121 2.554869 8 H 3.402155 2.146744 1.071913 4.283160 3.777647 9 C 1.985533 2.564821 3.183331 2.319313 2.077891 10 C 2.531886 2.620708 2.569906 3.285337 2.369136 11 C 3.181323 2.601749 2.119394 3.995460 3.308293 12 H 2.289700 3.288471 3.980026 2.370594 2.074185 13 H 2.133611 2.454787 3.347273 2.158997 2.681219 14 H 3.090239 3.365380 3.093552 3.893808 2.542305 15 H 3.331614 2.510674 2.318023 3.977710 3.769241 16 H 4.033346 3.363661 2.463440 4.939975 4.013049 6 7 8 9 10 6 H 0.000000 7 H 3.079483 0.000000 8 H 2.450480 1.828242 0.000000 9 C 3.160254 3.299084 4.051094 0.000000 10 C 3.406560 2.426044 3.358774 1.379180 0.000000 11 C 3.164654 2.261076 2.492534 2.433141 1.384865 12 H 3.929270 3.935453 4.939470 1.071391 2.142872 13 H 2.673628 3.774161 4.062741 1.069941 2.141564 14 H 4.285996 2.559048 3.917011 2.113217 1.075522 15 H 2.693468 2.877322 2.429735 2.711600 2.146922 16 H 3.958081 2.340153 2.572495 3.400733 2.146662 11 12 13 14 15 11 C 0.000000 12 H 3.402176 0.000000 13 H 2.710163 1.826771 0.000000 14 H 2.118276 2.448412 3.073719 0.000000 15 H 1.071571 3.777347 2.549178 3.078863 0.000000 16 H 1.071862 4.283325 3.775575 2.451996 1.829857 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 1.213062 0.958238 -0.258221 2 6 0 -0.011619 1.289929 0.286366 3 6 0 -1.220465 0.995936 -0.323403 4 1 0 2.127763 1.178048 0.254888 5 1 0 1.290417 0.496953 -1.219643 6 1 0 -0.030694 1.770344 1.248266 7 1 0 -1.262759 0.549541 -1.296310 8 1 0 -2.152287 1.277451 0.125434 9 6 0 1.223578 -0.957743 0.262594 10 6 0 0.001631 -1.264657 -0.298465 11 6 0 -1.207824 -1.020107 0.330236 12 1 0 2.140297 -1.135310 -0.262738 13 1 0 1.298136 -0.549676 1.248847 14 1 0 -0.013988 -1.684119 -1.288694 15 1 0 -1.248530 -0.630765 1.327743 16 1 0 -2.138530 -1.282050 -0.132430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5065285 4.3927116 2.5924673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.4043734835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.566823577 A.U. after 12 cycles Convg = 0.4460D-08 -V/T = 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025936491 -0.005670829 0.002931427 2 6 0.066043388 -0.012268887 0.007527673 3 6 -0.019207013 0.016718238 -0.011336381 4 1 0.012998880 0.001866646 0.002366173 5 1 0.037252201 0.005118077 0.004561345 6 1 -0.001152703 -0.000193259 -0.000517067 7 1 0.022914276 0.000092659 0.000601022 8 1 0.005136196 0.000002889 0.000791444 9 6 0.027735514 -0.002715606 -0.006439485 10 6 -0.072370965 -0.020828592 -0.006043951 11 6 0.018261620 0.020018375 0.010182742 12 1 -0.015131013 0.000242286 -0.001887192 13 1 -0.032580155 0.000351625 -0.002724710 14 1 0.001136099 -0.000297292 0.000552935 15 1 -0.019073026 -0.001916765 0.000287669 16 1 -0.006026806 -0.000519565 -0.000853644 ------------------------------------------------------------------- Cartesian Forces: Max 0.072370965 RMS 0.018983657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014116768 RMS 0.003711777 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03008 0.00431 0.00589 0.00666 0.00838 Eigenvalues --- 0.01066 0.01188 0.01275 0.01357 0.01410 Eigenvalues --- 0.01454 0.01577 0.01614 0.01828 0.01925 Eigenvalues --- 0.02334 0.02618 0.03216 0.03836 0.04133 Eigenvalues --- 0.05327 0.05535 0.05568 0.07136 0.07433 Eigenvalues --- 0.08316 0.08716 0.10101 0.23051 0.23634 Eigenvalues --- 0.24761 0.28384 0.29455 0.29964 0.31630 Eigenvalues --- 0.32246 0.33805 0.35167 0.36665 0.38950 Eigenvalues --- 0.39172 0.39637 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.31973 -0.28351 -0.19472 -0.18932 0.17928 R6 D1 D61 D2 D60 1 0.17552 0.14807 0.14669 0.14329 0.13952 RFO step: Lambda0=2.240673944D-03 Lambda=-3.40693109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.01455154 RMS(Int)= 0.00038463 Iteration 2 RMS(Cart)= 0.00028133 RMS(Int)= 0.00026855 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60922 0.00070 0.00000 -0.00906 -0.00941 2.59980 R2 2.02498 -0.00091 0.00000 -0.00019 -0.00030 2.02468 R3 2.02042 -0.00434 0.00000 -0.00501 -0.00508 2.01534 R4 3.75211 0.00323 0.00000 0.06092 0.06094 3.81305 R5 4.78457 0.00579 0.00000 0.06604 0.06617 4.85074 R6 4.32691 0.00594 0.00000 0.07534 0.07531 4.40221 R7 4.03194 0.00759 0.00000 0.08069 0.08060 4.11254 R8 2.61818 -0.01314 0.00000 -0.00135 -0.00148 2.61670 R9 2.03215 0.00030 0.00000 -0.00057 -0.00057 2.03158 R10 4.63887 0.01078 0.00000 0.08844 0.08885 4.72772 R11 4.74449 0.00317 0.00000 0.05587 0.05627 4.80076 R12 2.02439 -0.00202 0.00000 -0.00334 -0.00320 2.02120 R13 2.02562 -0.00149 0.00000 0.00045 0.00050 2.02612 R14 4.00507 0.00458 0.00000 -0.03881 -0.03875 3.96632 R15 4.38043 0.00314 0.00000 0.00879 0.00858 4.38900 R16 4.65523 0.00507 0.00000 -0.00627 -0.00645 4.64878 R17 4.38287 0.00540 0.00000 0.07143 0.07134 4.45420 R18 3.92665 0.01046 0.00000 0.09951 0.09936 4.02601 R19 4.47702 0.01252 0.00000 0.10301 0.10341 4.58042 R20 4.58456 0.00591 0.00000 0.07757 0.07794 4.66250 R21 4.27281 0.00427 0.00000 0.02449 0.02402 4.29684 R22 4.71021 0.00514 0.00000 -0.00839 -0.00848 4.70173 R23 2.60627 -0.00117 0.00000 -0.01020 -0.01057 2.59571 R24 2.02464 -0.00090 0.00000 -0.00031 -0.00044 2.02420 R25 2.02189 -0.00356 0.00000 -0.00442 -0.00465 2.01724 R26 2.61701 -0.01412 0.00000 -0.00191 -0.00195 2.61507 R27 2.03244 0.00042 0.00000 -0.00042 -0.00042 2.03202 R28 2.02498 -0.00173 0.00000 -0.00306 -0.00291 2.02206 R29 2.02553 -0.00125 0.00000 0.00025 0.00029 2.02581 A1 2.11646 -0.00127 0.00000 -0.00170 -0.00182 2.11464 A2 2.12057 0.00105 0.00000 0.00240 0.00161 2.12217 A3 1.70424 0.00194 0.00000 0.01047 0.01065 1.71489 A4 1.36207 0.00340 0.00000 0.01989 0.01994 1.38202 A5 2.18905 0.00100 0.00000 0.00148 0.00173 2.19078 A6 2.04578 -0.00002 0.00000 -0.00205 -0.00238 2.04341 A7 2.20947 0.00063 0.00000 -0.00150 -0.00157 2.20790 A8 1.41297 0.00179 0.00000 0.00794 0.00794 1.42091 A9 1.34151 0.00290 0.00000 0.01847 0.01839 1.35989 A10 1.13122 0.00491 0.00000 0.03132 0.03136 1.16257 A11 1.90431 0.00301 0.00000 0.01433 0.01441 1.91872 A12 0.91597 -0.00211 0.00000 -0.01739 -0.01724 0.89874 A13 0.93951 -0.00229 0.00000 -0.01895 -0.01890 0.92061 A14 0.84871 -0.00230 0.00000 -0.01899 -0.01872 0.82999 A15 2.15236 -0.00380 0.00000 -0.01439 -0.01495 2.13741 A16 2.06673 0.00207 0.00000 0.00754 0.00753 2.07426 A17 2.00072 -0.00644 0.00000 -0.02334 -0.02356 1.97716 A18 2.06348 0.00158 0.00000 0.00551 0.00535 2.06883 A19 2.07039 -0.00474 0.00000 -0.04483 -0.04473 2.02566 A20 1.56434 0.00167 0.00000 0.00792 0.00789 1.57222 A21 1.53280 0.00166 0.00000 0.00366 0.00386 1.53666 A22 1.07803 -0.00563 0.00000 -0.02901 -0.02886 1.04917 A23 2.12066 0.00339 0.00000 0.00208 0.00050 2.12116 A24 2.11585 -0.00078 0.00000 -0.00249 -0.00339 2.11246 A25 1.63174 0.00265 0.00000 0.02687 0.02708 1.65882 A26 2.07975 0.00179 0.00000 0.02685 0.02699 2.10674 A27 2.04361 -0.00296 0.00000 -0.00584 -0.00658 2.03704 A28 1.93265 -0.00040 0.00000 0.03112 0.03095 1.96360 A29 1.23488 0.00089 0.00000 0.03438 0.03434 1.26921 A30 1.44599 0.00161 0.00000 0.02084 0.02079 1.46678 A31 1.45698 0.00029 0.00000 0.00804 0.00815 1.46512 A32 0.78319 -0.00204 0.00000 -0.00146 -0.00156 0.78163 A33 1.48819 -0.00079 0.00000 -0.01986 -0.02016 1.46803 A34 0.85051 -0.00279 0.00000 -0.01963 -0.01931 0.83120 A35 2.15194 0.00100 0.00000 0.00199 0.00216 2.15410 A36 1.38719 0.00200 0.00000 0.00965 0.00969 1.39688 A37 1.18606 0.00376 0.00000 0.02163 0.02161 1.20767 A38 1.30647 0.00313 0.00000 0.02219 0.02214 1.32860 A39 1.96958 0.00104 0.00000 0.00260 0.00275 1.97233 A40 2.11968 -0.00145 0.00000 0.00028 0.00016 2.11985 A41 2.11952 0.00084 0.00000 0.00300 0.00243 2.12196 A42 2.04380 0.00047 0.00000 -0.00408 -0.00426 2.03954 A43 1.15859 -0.00540 0.00000 -0.02752 -0.02751 1.13107 A44 1.82928 -0.00353 0.00000 -0.03697 -0.03702 1.79226 A45 1.94335 -0.00020 0.00000 0.00208 0.00205 1.94540 A46 1.12359 -0.00614 0.00000 -0.03508 -0.03483 1.08876 A47 2.11800 -0.00529 0.00000 -0.05118 -0.05100 2.06700 A48 1.51067 0.00130 0.00000 0.00931 0.00931 1.51998 A49 2.05180 -0.00613 0.00000 -0.02578 -0.02592 2.02588 A50 1.47605 0.00200 0.00000 0.00713 0.00728 1.48333 A51 2.15291 -0.00319 0.00000 -0.01384 -0.01422 2.13869 A52 2.06485 0.00111 0.00000 0.00619 0.00613 2.07098 A53 2.06481 0.00194 0.00000 0.00629 0.00596 2.07078 A54 1.60398 0.00340 0.00000 0.03031 0.03051 1.63449 A55 0.78383 -0.00238 0.00000 -0.00272 -0.00285 0.78098 A56 2.00038 -0.00124 0.00000 0.02254 0.02233 2.02272 A57 1.40812 0.00140 0.00000 0.02135 0.02135 1.42947 A58 2.04474 0.00246 0.00000 0.03030 0.03043 2.07516 A59 1.29447 0.00052 0.00000 0.02807 0.02801 1.32249 A60 1.43112 0.00020 0.00000 0.00900 0.00907 1.44020 A61 2.11758 0.00300 0.00000 -0.00026 -0.00165 2.11592 A62 2.11673 -0.00080 0.00000 -0.00188 -0.00277 2.11395 A63 2.04611 -0.00253 0.00000 -0.00355 -0.00421 2.04190 A64 1.45777 -0.00086 0.00000 -0.00648 -0.00655 1.45123 A65 1.44358 -0.00028 0.00000 -0.01371 -0.01399 1.42959 D1 -3.11217 -0.00033 0.00000 0.01886 0.01858 -3.09359 D2 -0.00881 -0.00478 0.00000 -0.02293 -0.02303 -0.03184 D3 -1.78154 -0.00395 0.00000 -0.01688 -0.01695 -1.79849 D4 0.05958 0.00957 0.00000 0.07369 0.07346 0.13303 D5 -3.12025 0.00512 0.00000 0.03191 0.03185 -3.08840 D6 1.39021 0.00596 0.00000 0.03796 0.03793 1.42814 D7 -1.37910 0.00269 0.00000 0.03718 0.03689 -1.34221 D8 1.72426 -0.00177 0.00000 -0.00461 -0.00472 1.71954 D9 -0.04847 -0.00093 0.00000 0.00144 0.00137 -0.04710 D10 -0.91739 0.00221 0.00000 0.02863 0.02839 -0.88900 D11 2.18597 -0.00224 0.00000 -0.01315 -0.01321 2.17276 D12 0.41324 -0.00141 0.00000 -0.00710 -0.00713 0.40611 D13 -1.33367 0.00194 0.00000 0.03005 0.02988 -1.30379 D14 1.76969 -0.00251 0.00000 -0.01174 -0.01172 1.75797 D15 -0.00304 -0.00168 0.00000 -0.00569 -0.00564 -0.00868 D16 0.89211 -0.00025 0.00000 0.00088 0.00091 0.89303 D17 -0.07494 -0.00036 0.00000 0.01087 0.01074 -0.06420 D18 2.17730 -0.00059 0.00000 -0.00638 -0.00634 2.17096 D19 2.99053 0.00077 0.00000 0.01310 0.01310 3.00362 D20 2.02348 0.00065 0.00000 0.02309 0.02292 2.04640 D21 -2.00747 0.00042 0.00000 0.00584 0.00584 -2.00163 D22 -2.67791 -0.00095 0.00000 -0.00328 -0.00316 -2.68107 D23 2.63822 -0.00106 0.00000 0.00671 0.00667 2.64489 D24 -1.39273 -0.00129 0.00000 -0.01054 -0.01041 -1.40314 D25 2.52480 0.00013 0.00000 0.00556 0.00538 2.53018 D26 1.55775 0.00002 0.00000 0.01555 0.01520 1.57295 D27 -2.47320 -0.00021 0.00000 -0.00170 -0.00187 -2.47508 D28 -0.07637 -0.00743 0.00000 -0.08160 -0.08151 -0.15787 D29 -3.13155 -0.00244 0.00000 0.00686 0.00706 -3.12450 D30 1.39530 -0.00521 0.00000 -0.02790 -0.02771 1.36759 D31 1.39352 -0.00360 0.00000 -0.02172 -0.02149 1.37203 D32 3.10340 -0.00300 0.00000 -0.03993 -0.04008 3.06332 D33 0.04821 0.00200 0.00000 0.04854 0.04849 0.09670 D34 -1.70812 -0.00078 0.00000 0.01377 0.01372 -1.69440 D35 -1.70991 0.00083 0.00000 0.01995 0.01994 -1.68996 D36 -1.32036 -0.00301 0.00000 -0.05759 -0.05767 -1.37802 D37 1.90764 0.00199 0.00000 0.03087 0.03090 1.93854 D38 0.15131 -0.00079 0.00000 -0.00389 -0.00387 0.14744 D39 0.14953 0.00082 0.00000 0.00228 0.00235 0.15188 D40 0.96952 -0.00053 0.00000 0.00988 0.00968 0.97919 D41 3.10523 0.00083 0.00000 0.00635 0.00628 3.11151 D42 1.57409 -0.00008 0.00000 0.00689 0.00682 1.58091 D43 -1.06703 0.00165 0.00000 -0.01354 -0.01335 -1.08038 D44 3.11431 -0.00008 0.00000 -0.01861 -0.01847 3.09584 D45 -1.58500 0.00118 0.00000 -0.01027 -0.01027 -1.59528 D46 1.03477 0.00715 0.00000 0.06386 0.06407 1.09884 D47 -2.18980 0.00244 0.00000 -0.02096 -0.02072 -2.21052 D48 -0.57488 0.00296 0.00000 0.01800 0.01794 -0.55693 D49 -0.93811 0.00498 0.00000 0.01466 0.01438 -0.92373 D50 -1.01454 -0.00352 0.00000 -0.00882 -0.00863 -1.02316 D51 1.96803 0.00213 0.00000 0.01128 0.01129 1.97932 D52 -1.07770 0.00014 0.00000 -0.01568 -0.01553 -1.09323 D53 -1.55535 0.00073 0.00000 -0.01314 -0.01316 -1.56851 D54 -1.02452 0.00095 0.00000 -0.01681 -0.01671 -1.04123 D55 -3.10478 -0.00029 0.00000 -0.02306 -0.02286 -3.12764 D56 -0.02231 -0.00174 0.00000 -0.00394 -0.00377 -0.02608 D57 -1.39448 0.00204 0.00000 0.03550 0.03540 -1.35908 D58 1.70906 -0.00233 0.00000 -0.00716 -0.00708 1.70198 D59 -1.73926 -0.00415 0.00000 -0.01903 -0.01900 -1.75825 D60 -3.11143 -0.00037 0.00000 0.02042 0.02018 -3.09126 D61 -0.00789 -0.00474 0.00000 -0.02224 -0.02230 -0.03019 D62 1.42341 0.00421 0.00000 0.02721 0.02728 1.45068 D63 0.05123 0.00800 0.00000 0.06666 0.06645 0.11768 D64 -3.12841 0.00362 0.00000 0.02399 0.02397 -3.10444 D65 0.96328 -0.00294 0.00000 -0.02460 -0.02413 0.93915 D66 0.62349 -0.00214 0.00000 -0.01862 -0.01863 0.60486 D67 -1.07053 -0.00581 0.00000 -0.03692 -0.03692 -1.10745 D68 2.09126 0.00223 0.00000 0.00734 0.00727 2.09853 D69 0.52551 -0.00250 0.00000 -0.01164 -0.01147 0.51404 D70 0.52739 -0.00087 0.00000 -0.00505 -0.00490 0.52248 D71 -0.99665 -0.00444 0.00000 -0.05823 -0.05809 -1.05474 D72 2.22708 0.00059 0.00000 0.02622 0.02638 2.25346 D73 0.16979 -0.00111 0.00000 -0.00664 -0.00658 0.16322 D74 0.17167 0.00051 0.00000 -0.00005 0.00000 0.17167 D75 -1.35237 -0.00305 0.00000 -0.05323 -0.05319 -1.40556 D76 1.87137 0.00197 0.00000 0.03122 0.03128 1.90264 D77 1.45172 -0.00500 0.00000 -0.03043 -0.03023 1.42149 D78 1.45360 -0.00338 0.00000 -0.02385 -0.02366 1.42994 D79 -0.07044 -0.00694 0.00000 -0.07703 -0.07684 -0.14728 D80 -3.12989 -0.00192 0.00000 0.00743 0.00762 -3.12227 D81 -1.65182 -0.00061 0.00000 0.01223 0.01224 -1.63958 D82 -1.64995 0.00101 0.00000 0.01882 0.01881 -1.63113 D83 3.10920 -0.00255 0.00000 -0.03436 -0.03437 3.07483 D84 0.04975 0.00247 0.00000 0.05009 0.05009 0.09984 D85 -0.55876 0.00234 0.00000 0.01541 0.01550 -0.54326 D86 -0.90802 0.00424 0.00000 0.00943 0.00945 -0.89856 D87 1.05555 0.00725 0.00000 0.06016 0.06040 1.11595 D88 -2.16499 0.00249 0.00000 -0.02094 -0.02066 -2.18565 Item Value Threshold Converged? Maximum Force 0.014117 0.000450 NO RMS Force 0.003712 0.000300 NO Maximum Displacement 0.087122 0.001800 NO RMS Displacement 0.014611 0.001200 NO Predicted change in Energy=-1.416924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.963700 -0.460021 -0.007327 2 6 0 -1.708532 -1.663607 -0.622937 3 6 0 -1.786456 -2.872653 0.047530 4 1 0 -1.939838 0.459626 -0.556520 5 1 0 -2.117330 -0.392679 1.045870 6 1 0 -1.511442 -1.674172 -1.679730 7 1 0 -1.909750 -2.916699 1.109057 8 1 0 -1.567592 -3.796302 -0.451005 9 6 0 -3.978131 -0.571923 0.024008 10 6 0 -4.057206 -1.791348 0.651300 11 6 0 -3.881048 -2.987489 -0.021909 12 1 0 -4.072184 0.344775 0.570089 13 1 0 -3.881102 -0.493912 -1.036184 14 1 0 -4.189029 -1.814850 1.718232 15 1 0 -3.806769 -3.017915 -1.088924 16 1 0 -3.965080 -3.927273 0.486971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375756 0.000000 3 C 2.419755 1.384699 0.000000 4 H 1.071416 2.136827 3.390056 0.000000 5 H 1.066472 2.137122 2.693776 1.823617 0.000000 6 H 2.115568 1.075066 2.120240 2.449126 3.072168 7 H 2.698980 2.147215 1.069571 3.764920 2.533330 8 H 3.388882 2.144251 1.072178 4.273479 3.758656 9 C 2.017780 2.600268 3.177633 2.357063 2.130472 10 C 2.566903 2.675121 2.586516 3.317975 2.423856 11 C 3.172464 2.614140 2.098886 3.992080 3.314195 12 H 2.329552 3.323216 3.981138 2.414402 2.142816 13 H 2.176264 2.501804 3.349685 2.215360 2.730584 14 H 3.124933 3.414208 3.111679 3.925123 2.601264 15 H 3.333102 2.540451 2.322561 3.982734 3.781985 16 H 4.033818 3.383503 2.460027 4.943214 4.027394 6 7 8 9 10 6 H 0.000000 7 H 3.078937 0.000000 8 H 2.452825 1.823340 0.000000 9 C 3.194093 3.309608 4.053758 0.000000 10 C 3.453744 2.467291 3.381286 1.373588 0.000000 11 C 3.176193 2.273788 2.488047 2.417952 1.383834 12 H 3.961721 3.950167 4.946123 1.071161 2.137719 13 H 2.724418 3.789220 4.074377 1.067478 2.135874 14 H 4.328442 2.603897 3.937470 2.111809 1.075301 15 H 2.724558 2.905175 2.454942 2.692741 2.143727 16 H 3.973839 2.373317 2.577770 3.387164 2.144217 11 12 13 14 15 11 C 0.000000 12 H 3.389834 0.000000 13 H 2.691966 1.822092 0.000000 14 H 2.120855 2.448645 3.070262 0.000000 15 H 1.070030 3.759049 2.525648 3.077923 0.000000 16 H 1.072014 4.274199 3.756997 2.455299 1.826319 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 1.174937 1.009959 -0.258644 2 6 0 -0.051018 1.316160 0.285397 3 6 0 -1.243411 0.951217 -0.316605 4 1 0 2.084829 1.264352 0.246640 5 1 0 1.263216 0.580821 -1.230965 6 1 0 -0.086690 1.792932 1.248300 7 1 0 -1.268737 0.539001 -1.303224 8 1 0 -2.186484 1.215411 0.119723 9 6 0 1.245042 -0.937973 0.262971 10 6 0 0.042114 -1.293132 -0.297002 11 6 0 -1.169718 -1.046202 0.323871 12 1 0 2.170291 -1.096234 -0.253027 13 1 0 1.306569 -0.548273 1.254866 14 1 0 0.038054 -1.713177 -1.286860 15 1 0 -1.214186 -0.686023 1.330478 16 1 0 -2.094532 -1.348987 -0.125856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5506536 4.2991575 2.5723825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8968770782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.581023864 A.U. after 12 cycles Convg = 0.6971D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020395766 -0.003706496 -0.000485978 2 6 0.053625285 -0.006460939 0.007665577 3 6 -0.020797029 0.008430609 -0.008896271 4 1 0.010705530 0.002083133 0.001987474 5 1 0.030567223 0.004302704 0.005048517 6 1 -0.001381724 -0.000149893 -0.000451843 7 1 0.020361082 0.000450119 0.001628943 8 1 0.004494299 -0.000180211 0.000754302 9 6 0.023065237 -0.000693672 -0.002934815 10 6 -0.059700748 -0.013814149 -0.005838294 11 6 0.020947477 0.011723140 0.007852632 12 1 -0.012524134 0.000619846 -0.001322347 13 1 -0.027333933 0.000203605 -0.003706797 14 1 0.001148250 -0.000373340 0.000397461 15 1 -0.017311985 -0.001727524 -0.000779142 16 1 -0.005469063 -0.000706929 -0.000919419 ------------------------------------------------------------------- Cartesian Forces: Max 0.059700748 RMS 0.015648922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010466688 RMS 0.002791172 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03012 0.00430 0.00589 0.00729 0.00851 Eigenvalues --- 0.01065 0.01186 0.01286 0.01356 0.01406 Eigenvalues --- 0.01449 0.01575 0.01600 0.01808 0.01923 Eigenvalues --- 0.02258 0.02592 0.03211 0.03819 0.04121 Eigenvalues --- 0.05296 0.05517 0.05550 0.07102 0.07403 Eigenvalues --- 0.08266 0.08678 0.10048 0.23027 0.23580 Eigenvalues --- 0.24737 0.28354 0.29425 0.29938 0.31610 Eigenvalues --- 0.32225 0.33782 0.35136 0.36634 0.38940 Eigenvalues --- 0.39168 0.39598 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.32254 -0.28334 -0.19395 -0.18847 0.18246 R6 D1 D61 D2 D60 1 0.18008 0.14659 0.14556 0.14222 0.13788 RFO step: Lambda0=6.509767338D-04 Lambda=-2.71019128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.01436157 RMS(Int)= 0.00041376 Iteration 2 RMS(Cart)= 0.00030415 RMS(Int)= 0.00028928 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59980 0.00109 0.00000 -0.00249 -0.00285 2.59695 R2 2.02468 -0.00042 0.00000 0.00062 0.00059 2.02528 R3 2.01534 -0.00223 0.00000 -0.00124 -0.00108 2.01426 R4 3.81305 0.00242 0.00000 0.03646 0.03648 3.84953 R5 4.85074 0.00506 0.00000 0.05702 0.05696 4.90770 R6 4.40221 0.00505 0.00000 0.06704 0.06690 4.46912 R7 4.11254 0.00632 0.00000 0.08019 0.08016 4.19270 R8 2.61670 -0.00694 0.00000 0.00074 0.00049 2.61719 R9 2.03158 0.00019 0.00000 -0.00039 -0.00039 2.03119 R10 4.72772 0.00903 0.00000 0.09460 0.09493 4.82265 R11 4.80076 0.00372 0.00000 0.06311 0.06356 4.86432 R12 2.02120 -0.00100 0.00000 -0.00125 -0.00112 2.02007 R13 2.02612 -0.00075 0.00000 0.00121 0.00129 2.02741 R14 3.96632 0.00249 0.00000 -0.03345 -0.03349 3.93283 R15 4.38900 0.00242 0.00000 0.01648 0.01637 4.40537 R16 4.64878 0.00332 0.00000 -0.00120 -0.00141 4.64736 R17 4.45420 0.00454 0.00000 0.06195 0.06182 4.51602 R18 4.02601 0.00860 0.00000 0.09989 0.09977 4.12578 R19 4.58042 0.01047 0.00000 0.11290 0.11333 4.69375 R20 4.66250 0.00583 0.00000 0.08436 0.08476 4.74726 R21 4.29684 0.00344 0.00000 0.03233 0.03202 4.32886 R22 4.70173 0.00329 0.00000 -0.00532 -0.00547 4.69626 R23 2.59571 0.00005 0.00000 -0.00236 -0.00264 2.59306 R24 2.02420 -0.00043 0.00000 0.00071 0.00072 2.02492 R25 2.01724 -0.00180 0.00000 -0.00137 -0.00143 2.01581 R26 2.61507 -0.00747 0.00000 0.00049 0.00029 2.61535 R27 2.03202 0.00026 0.00000 -0.00036 -0.00036 2.03166 R28 2.02206 -0.00090 0.00000 -0.00133 -0.00122 2.02084 R29 2.02581 -0.00061 0.00000 0.00099 0.00105 2.02687 A1 2.11464 -0.00081 0.00000 -0.00146 -0.00189 2.11275 A2 2.12217 0.00028 0.00000 -0.00283 -0.00409 2.11808 A3 1.71489 0.00156 0.00000 0.01217 0.01230 1.72720 A4 1.38202 0.00243 0.00000 0.01809 0.01817 1.40019 A5 2.19078 0.00085 0.00000 0.00435 0.00451 2.19529 A6 2.04341 -0.00003 0.00000 -0.00112 -0.00189 2.04151 A7 2.20790 0.00081 0.00000 0.00831 0.00822 2.21611 A8 1.42091 0.00141 0.00000 0.01376 0.01390 1.43481 A9 1.35989 0.00236 0.00000 0.02432 0.02432 1.38421 A10 1.16257 0.00409 0.00000 0.04113 0.04130 1.20387 A11 1.91872 0.00271 0.00000 0.02719 0.02727 1.94598 A12 0.89874 -0.00137 0.00000 -0.01331 -0.01328 0.88546 A13 0.92061 -0.00152 0.00000 -0.01551 -0.01559 0.90501 A14 0.82999 -0.00158 0.00000 -0.01578 -0.01563 0.81436 A15 2.13741 -0.00257 0.00000 -0.01145 -0.01202 2.12539 A16 2.07426 0.00131 0.00000 0.00478 0.00472 2.07898 A17 1.97716 -0.00436 0.00000 -0.02408 -0.02428 1.95288 A18 2.06883 0.00101 0.00000 0.00372 0.00355 2.07238 A19 2.02566 -0.00358 0.00000 -0.03946 -0.03948 1.98618 A20 1.57222 0.00104 0.00000 0.00320 0.00322 1.57544 A21 1.53666 0.00111 0.00000 0.00212 0.00230 1.53896 A22 1.04917 -0.00369 0.00000 -0.02650 -0.02643 1.02273 A23 2.12116 0.00163 0.00000 -0.00336 -0.00497 2.11619 A24 2.11246 -0.00042 0.00000 -0.00264 -0.00344 2.10902 A25 1.65882 0.00216 0.00000 0.02481 0.02501 1.68384 A26 2.10674 0.00161 0.00000 0.02425 0.02441 2.13115 A27 2.03704 -0.00186 0.00000 -0.00641 -0.00710 2.02994 A28 1.96360 0.00034 0.00000 0.03202 0.03197 1.99557 A29 1.26921 0.00126 0.00000 0.03549 0.03557 1.30478 A30 1.46678 0.00137 0.00000 0.01901 0.01897 1.48575 A31 1.46512 0.00024 0.00000 0.00852 0.00863 1.47376 A32 0.78163 -0.00125 0.00000 -0.00238 -0.00248 0.77915 A33 1.46803 -0.00081 0.00000 -0.02332 -0.02367 1.44436 A34 0.83120 -0.00186 0.00000 -0.01631 -0.01616 0.81504 A35 2.15410 0.00083 0.00000 0.00636 0.00643 2.16053 A36 1.39688 0.00163 0.00000 0.01598 0.01612 1.41300 A37 1.20767 0.00307 0.00000 0.03138 0.03150 1.23917 A38 1.32860 0.00264 0.00000 0.02801 0.02804 1.35664 A39 1.97233 0.00120 0.00000 0.01558 0.01567 1.98799 A40 2.11985 -0.00087 0.00000 -0.00071 -0.00118 2.11866 A41 2.12196 0.00027 0.00000 -0.00091 -0.00191 2.12004 A42 2.03954 0.00023 0.00000 -0.00227 -0.00284 2.03670 A43 1.13107 -0.00351 0.00000 -0.02395 -0.02402 1.10705 A44 1.79226 -0.00273 0.00000 -0.03100 -0.03107 1.76119 A45 1.94540 -0.00007 0.00000 0.00027 0.00020 1.94560 A46 1.08876 -0.00419 0.00000 -0.03366 -0.03345 1.05530 A47 2.06700 -0.00412 0.00000 -0.04636 -0.04628 2.02072 A48 1.51998 0.00090 0.00000 0.00594 0.00602 1.52600 A49 2.02588 -0.00426 0.00000 -0.02855 -0.02867 1.99721 A50 1.48333 0.00138 0.00000 0.00637 0.00649 1.48982 A51 2.13869 -0.00215 0.00000 -0.01103 -0.01153 2.12717 A52 2.07098 0.00071 0.00000 0.00395 0.00385 2.07483 A53 2.07078 0.00118 0.00000 0.00401 0.00373 2.07451 A54 1.63449 0.00270 0.00000 0.02822 0.02838 1.66287 A55 0.78098 -0.00145 0.00000 -0.00322 -0.00335 0.77763 A56 2.02272 -0.00035 0.00000 0.02311 0.02299 2.04571 A57 1.42947 0.00130 0.00000 0.02109 0.02111 1.45058 A58 2.07516 0.00212 0.00000 0.02799 0.02812 2.10328 A59 1.32249 0.00086 0.00000 0.02847 0.02851 1.35100 A60 1.44020 0.00022 0.00000 0.01043 0.01053 1.45072 A61 2.11592 0.00142 0.00000 -0.00428 -0.00569 2.11023 A62 2.11395 -0.00045 0.00000 -0.00250 -0.00336 2.11060 A63 2.04190 -0.00159 0.00000 -0.00468 -0.00533 2.03658 A64 1.45123 -0.00096 0.00000 -0.01671 -0.01684 1.43438 A65 1.42959 -0.00036 0.00000 -0.01716 -0.01747 1.41212 D1 -3.09359 -0.00027 0.00000 0.00693 0.00676 -3.08683 D2 -0.03184 -0.00390 0.00000 -0.03660 -0.03664 -0.06848 D3 -1.79849 -0.00321 0.00000 -0.02633 -0.02639 -1.82488 D4 0.13303 0.00783 0.00000 0.08448 0.08420 0.21723 D5 -3.08840 0.00420 0.00000 0.04095 0.04080 -3.04760 D6 1.42814 0.00489 0.00000 0.05122 0.05104 1.47919 D7 -1.34221 0.00232 0.00000 0.03453 0.03431 -1.30790 D8 1.71954 -0.00131 0.00000 -0.00900 -0.00909 1.71045 D9 -0.04710 -0.00062 0.00000 0.00126 0.00116 -0.04595 D10 -0.88900 0.00200 0.00000 0.02753 0.02734 -0.86165 D11 2.17276 -0.00163 0.00000 -0.01600 -0.01606 2.15670 D12 0.40611 -0.00094 0.00000 -0.00574 -0.00581 0.40030 D13 -1.30379 0.00174 0.00000 0.02906 0.02896 -1.27483 D14 1.75797 -0.00189 0.00000 -0.01447 -0.01444 1.74353 D15 -0.00868 -0.00120 0.00000 -0.00420 -0.00419 -0.01287 D16 0.89303 -0.00025 0.00000 -0.00146 -0.00149 0.89154 D17 -0.06420 -0.00001 0.00000 0.00886 0.00881 -0.05539 D18 2.17096 -0.00044 0.00000 -0.00700 -0.00697 2.16399 D19 3.00362 0.00073 0.00000 0.01206 0.01196 3.01558 D20 2.04640 0.00097 0.00000 0.02239 0.02225 2.06865 D21 -2.00163 0.00053 0.00000 0.00653 0.00647 -1.99516 D22 -2.68107 -0.00074 0.00000 -0.00331 -0.00324 -2.68431 D23 2.64489 -0.00050 0.00000 0.00702 0.00706 2.65195 D24 -1.40314 -0.00093 0.00000 -0.00884 -0.00872 -1.41186 D25 2.53018 0.00006 0.00000 0.00460 0.00444 2.53461 D26 1.57295 0.00030 0.00000 0.01493 0.01473 1.58769 D27 -2.47508 -0.00014 0.00000 -0.00093 -0.00105 -2.47612 D28 -0.15787 -0.00620 0.00000 -0.08347 -0.08331 -0.24118 D29 -3.12450 -0.00146 0.00000 0.00312 0.00322 -3.12128 D30 1.36759 -0.00376 0.00000 -0.02912 -0.02902 1.33857 D31 1.37203 -0.00268 0.00000 -0.02479 -0.02471 1.34732 D32 3.06332 -0.00260 0.00000 -0.04012 -0.04012 3.02320 D33 0.09670 0.00214 0.00000 0.04647 0.04640 0.14310 D34 -1.69440 -0.00015 0.00000 0.01423 0.01417 -1.68024 D35 -1.68996 0.00093 0.00000 0.01856 0.01848 -1.67149 D36 -1.37802 -0.00307 0.00000 -0.06109 -0.06092 -1.43895 D37 1.93854 0.00167 0.00000 0.02550 0.02560 1.96415 D38 0.14744 -0.00063 0.00000 -0.00674 -0.00663 0.14081 D39 0.15188 0.00045 0.00000 -0.00242 -0.00232 0.14956 D40 0.97919 0.00025 0.00000 0.01781 0.01754 0.99673 D41 3.11151 0.00091 0.00000 0.01176 0.01174 3.12325 D42 1.58091 0.00031 0.00000 0.01180 0.01169 1.59260 D43 -1.08038 0.00067 0.00000 -0.01523 -0.01507 -1.09545 D44 3.09584 -0.00037 0.00000 -0.01636 -0.01627 3.07957 D45 -1.59528 0.00035 0.00000 -0.01266 -0.01265 -1.60793 D46 1.09884 0.00553 0.00000 0.06173 0.06165 1.16050 D47 -2.21052 0.00111 0.00000 -0.02095 -0.02080 -2.23132 D48 -0.55693 0.00209 0.00000 0.01638 0.01630 -0.54063 D49 -0.92373 0.00305 0.00000 0.01425 0.01391 -0.90982 D50 -1.02316 -0.00203 0.00000 -0.00382 -0.00361 -1.02677 D51 1.97932 0.00165 0.00000 0.01244 0.01249 1.99181 D52 -1.09323 -0.00034 0.00000 -0.01778 -0.01770 -1.11093 D53 -1.56851 -0.00001 0.00000 -0.01629 -0.01626 -1.58476 D54 -1.04123 0.00011 0.00000 -0.01976 -0.01965 -1.06088 D55 -3.12764 -0.00065 0.00000 -0.02244 -0.02226 3.13328 D56 -0.02608 -0.00112 0.00000 -0.00251 -0.00241 -0.02849 D57 -1.35908 0.00203 0.00000 0.03489 0.03482 -1.32426 D58 1.70198 -0.00163 0.00000 -0.01007 -0.01002 1.69197 D59 -1.75825 -0.00333 0.00000 -0.02897 -0.02894 -1.78719 D60 -3.09126 -0.00018 0.00000 0.00842 0.00829 -3.08297 D61 -0.03019 -0.00384 0.00000 -0.03654 -0.03655 -0.06674 D62 1.45068 0.00356 0.00000 0.04191 0.04188 1.49256 D63 0.11768 0.00671 0.00000 0.07931 0.07910 0.19678 D64 -3.10444 0.00306 0.00000 0.03435 0.03427 -3.07017 D65 0.93915 -0.00204 0.00000 -0.02218 -0.02167 0.91747 D66 0.60486 -0.00166 0.00000 -0.01736 -0.01742 0.58744 D67 -1.10745 -0.00451 0.00000 -0.04534 -0.04522 -1.15267 D68 2.09853 0.00213 0.00000 0.02238 0.02236 2.12089 D69 0.51404 -0.00162 0.00000 -0.01069 -0.01063 0.50340 D70 0.52248 -0.00053 0.00000 -0.00594 -0.00595 0.51654 D71 -1.05474 -0.00373 0.00000 -0.05750 -0.05737 -1.11211 D72 2.25346 0.00095 0.00000 0.02601 0.02604 2.27949 D73 0.16322 -0.00092 0.00000 -0.00997 -0.00973 0.15349 D74 0.17167 0.00017 0.00000 -0.00523 -0.00505 0.16662 D75 -1.40556 -0.00303 0.00000 -0.05679 -0.05647 -1.46202 D76 1.90264 0.00165 0.00000 0.02673 0.02694 1.92958 D77 1.42149 -0.00377 0.00000 -0.03364 -0.03350 1.38799 D78 1.42994 -0.00267 0.00000 -0.02889 -0.02882 1.40112 D79 -0.14728 -0.00587 0.00000 -0.08045 -0.08024 -0.22752 D80 -3.12227 -0.00119 0.00000 0.00306 0.00316 -3.11911 D81 -1.63958 -0.00009 0.00000 0.01132 0.01132 -1.62826 D82 -1.63113 0.00100 0.00000 0.01607 0.01600 -1.61513 D83 3.07483 -0.00219 0.00000 -0.03549 -0.03542 3.03941 D84 0.09984 0.00248 0.00000 0.04802 0.04799 0.14783 D85 -0.54326 0.00169 0.00000 0.01376 0.01383 -0.52943 D86 -0.89856 0.00255 0.00000 0.00911 0.00906 -0.88950 D87 1.11595 0.00551 0.00000 0.05750 0.05751 1.17346 D88 -2.18565 0.00111 0.00000 -0.02250 -0.02231 -2.20796 Item Value Threshold Converged? Maximum Force 0.010467 0.000450 NO RMS Force 0.002791 0.000300 NO Maximum Displacement 0.093765 0.001800 NO RMS Displacement 0.014426 0.001200 NO Predicted change in Energy=-1.242086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954462 -0.464445 -0.009339 2 6 0 -1.684313 -1.662315 -0.626333 3 6 0 -1.795069 -2.869218 0.043912 4 1 0 -1.913321 0.458679 -0.552252 5 1 0 -2.067712 -0.398505 1.048477 6 1 0 -1.490758 -1.674141 -1.683556 7 1 0 -1.879811 -2.906369 1.108876 8 1 0 -1.562562 -3.794345 -0.447119 9 6 0 -3.988141 -0.576941 0.025359 10 6 0 -4.085221 -1.792653 0.654267 11 6 0 -3.872173 -2.982925 -0.018993 12 1 0 -4.102287 0.341506 0.565383 13 1 0 -3.920590 -0.503182 -1.036662 14 1 0 -4.217988 -1.816342 1.720884 15 1 0 -3.828678 -3.009634 -1.087156 16 1 0 -3.972106 -3.925611 0.482771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374246 0.000000 3 C 2.410638 1.384959 0.000000 4 H 1.071731 2.134607 3.382942 0.000000 5 H 1.065902 2.132885 2.681027 1.822344 0.000000 6 H 2.116929 1.074860 2.122489 2.450985 3.069874 7 H 2.686814 2.144025 1.068976 3.752869 2.515619 8 H 3.381341 2.143010 1.072861 4.268758 3.744824 9 C 2.037084 2.628757 3.172451 2.389775 2.183268 10 C 2.597045 2.724203 2.603137 3.352810 2.483826 11 C 3.165510 2.626710 2.081165 3.995761 3.327882 12 H 2.364955 3.358881 3.987973 2.460571 2.218218 13 H 2.218683 2.552037 3.359108 2.277929 2.791401 14 H 3.153546 3.457263 3.129109 3.956559 2.661970 15 H 3.339515 2.574088 2.331222 3.997988 3.805250 16 H 4.036425 3.403913 2.459280 4.952966 4.048113 6 7 8 9 10 6 H 0.000000 7 H 3.076918 0.000000 8 H 2.455442 1.819414 0.000000 9 C 3.218875 3.323447 4.056890 0.000000 10 C 3.494381 2.512143 3.403473 1.372190 0.000000 11 C 3.186663 2.290732 2.485155 2.409185 1.383985 12 H 3.992573 3.972842 4.957885 1.071541 2.136078 13 H 2.773752 3.813584 4.091407 1.066720 2.132858 14 H 4.364426 2.651375 3.957780 2.112759 1.075110 15 H 2.757735 2.937908 2.482076 2.679760 2.139956 16 H 3.989885 2.410096 2.586084 3.379803 2.142828 11 12 13 14 15 11 C 0.000000 12 H 3.383236 0.000000 13 H 2.680881 1.820181 0.000000 14 H 2.123129 2.450485 3.068696 0.000000 15 H 1.069382 3.746449 2.508645 3.075809 0.000000 16 H 1.072572 4.269901 3.744910 2.458129 1.823255 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 0.987967 1.196858 -0.257563 2 6 0 -0.269399 1.313877 0.284552 3 6 0 -1.376636 0.730822 -0.308899 4 1 0 1.843994 1.610325 0.237280 5 1 0 1.133427 0.825835 -1.246164 6 1 0 -0.382111 1.773005 1.249861 7 1 0 -1.337608 0.358700 -1.310255 8 1 0 -2.354300 0.847288 0.117291 9 6 0 1.379069 -0.733659 0.261914 10 6 0 0.257848 -1.295159 -0.295300 11 6 0 -0.981038 -1.214397 0.316299 12 1 0 2.323763 -0.754671 -0.243371 13 1 0 1.379847 -0.369189 1.264437 14 1 0 0.321761 -1.709069 -1.285479 15 1 0 -1.071951 -0.895759 1.333050 16 1 0 -1.843695 -1.676506 -0.122664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787872 4.2211833 2.5514865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3011923939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.593459474 A.U. after 14 cycles Convg = 0.3266D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015765770 -0.002699240 -0.001803456 2 6 0.042246526 -0.002758878 0.007364866 3 6 -0.020156967 0.003424117 -0.006736683 4 1 0.008506202 0.001877960 0.001766256 5 1 0.024325044 0.003717628 0.004386632 6 1 -0.001518287 -0.000098142 -0.000424895 7 1 0.017366051 0.000454903 0.001909017 8 1 0.003610035 -0.000070482 0.000684130 9 6 0.018985092 0.000005863 -0.000773109 10 6 -0.047677155 -0.008511018 -0.005835763 11 6 0.020982311 0.006543413 0.006036881 12 1 -0.010047797 0.000553586 -0.001078450 13 1 -0.022310333 0.000208361 -0.003607385 14 1 0.001088454 -0.000358112 0.000305450 15 1 -0.015007584 -0.001697683 -0.001247521 16 1 -0.004625822 -0.000592276 -0.000945971 ------------------------------------------------------------------- Cartesian Forces: Max 0.047677155 RMS 0.012683191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008463214 RMS 0.002123954 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03027 0.00430 0.00588 0.00773 0.00911 Eigenvalues --- 0.01063 0.01184 0.01302 0.01353 0.01400 Eigenvalues --- 0.01442 0.01566 0.01585 0.01799 0.01919 Eigenvalues --- 0.02197 0.02572 0.03201 0.03793 0.04101 Eigenvalues --- 0.05243 0.05488 0.05527 0.07043 0.07350 Eigenvalues --- 0.08184 0.08615 0.09958 0.22991 0.23509 Eigenvalues --- 0.24699 0.28298 0.29371 0.29890 0.31575 Eigenvalues --- 0.32184 0.33744 0.35081 0.36574 0.38921 Eigenvalues --- 0.39163 0.39534 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.32473 -0.28434 -0.19353 -0.18812 0.18503 R6 D1 D61 D2 D60 1 0.18373 0.14544 0.14286 0.14000 0.13645 RFO step: Lambda0=9.253800522D-05 Lambda=-2.09037954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.01419790 RMS(Int)= 0.00047115 Iteration 2 RMS(Cart)= 0.00033088 RMS(Int)= 0.00033873 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59695 0.00100 0.00000 0.00241 0.00200 2.59895 R2 2.02528 -0.00020 0.00000 0.00116 0.00121 2.02649 R3 2.01426 -0.00114 0.00000 0.00110 0.00145 2.01571 R4 3.84953 0.00171 0.00000 0.01373 0.01370 3.86323 R5 4.90770 0.00399 0.00000 0.04636 0.04618 4.95389 R6 4.46912 0.00401 0.00000 0.05629 0.05606 4.52517 R7 4.19270 0.00512 0.00000 0.07825 0.07827 4.27098 R8 2.61719 -0.00323 0.00000 0.00091 0.00060 2.61780 R9 2.03119 0.00015 0.00000 -0.00016 -0.00016 2.03103 R10 4.82265 0.00722 0.00000 0.09771 0.09799 4.92064 R11 4.86432 0.00370 0.00000 0.06872 0.06917 4.93349 R12 2.02007 -0.00040 0.00000 0.00036 0.00047 2.02055 R13 2.02741 -0.00035 0.00000 0.00142 0.00151 2.02892 R14 3.93283 0.00100 0.00000 -0.02800 -0.02809 3.90475 R15 4.40537 0.00185 0.00000 0.02323 0.02321 4.42858 R16 4.64736 0.00196 0.00000 0.00222 0.00201 4.64937 R17 4.51602 0.00362 0.00000 0.05011 0.04992 4.56594 R18 4.12578 0.00679 0.00000 0.09688 0.09675 4.22253 R19 4.69375 0.00846 0.00000 0.11980 0.12023 4.81398 R20 4.74726 0.00530 0.00000 0.08946 0.08985 4.83711 R21 4.32886 0.00271 0.00000 0.03874 0.03858 4.36744 R22 4.69626 0.00186 0.00000 -0.00392 -0.00410 4.69217 R23 2.59306 0.00030 0.00000 0.00288 0.00267 2.59573 R24 2.02492 -0.00023 0.00000 0.00128 0.00143 2.02635 R25 2.01581 -0.00082 0.00000 0.00073 0.00084 2.01665 R26 2.61535 -0.00347 0.00000 0.00079 0.00045 2.61580 R27 2.03166 0.00018 0.00000 -0.00021 -0.00021 2.03145 R28 2.02084 -0.00039 0.00000 0.00012 0.00019 2.02103 R29 2.02687 -0.00025 0.00000 0.00126 0.00132 2.02819 A1 2.11275 -0.00054 0.00000 -0.00267 -0.00339 2.10935 A2 2.11808 -0.00013 0.00000 -0.00684 -0.00849 2.10959 A3 1.72720 0.00116 0.00000 0.01307 0.01314 1.74034 A4 1.40019 0.00170 0.00000 0.01641 0.01651 1.41670 A5 2.19529 0.00062 0.00000 0.00638 0.00645 2.20174 A6 2.04151 -0.00019 0.00000 -0.00309 -0.00439 2.03713 A7 2.21611 0.00078 0.00000 0.01550 0.01541 2.23152 A8 1.43481 0.00115 0.00000 0.01835 0.01862 1.45343 A9 1.38421 0.00188 0.00000 0.02806 0.02814 1.41235 A10 1.20387 0.00331 0.00000 0.04845 0.04875 1.25262 A11 1.94598 0.00232 0.00000 0.03733 0.03738 1.98337 A12 0.88546 -0.00093 0.00000 -0.01004 -0.01013 0.87533 A13 0.90501 -0.00106 0.00000 -0.01279 -0.01301 0.89200 A14 0.81436 -0.00112 0.00000 -0.01333 -0.01333 0.80103 A15 2.12539 -0.00166 0.00000 -0.00896 -0.00954 2.11585 A16 2.07898 0.00076 0.00000 0.00207 0.00196 2.08094 A17 1.95288 -0.00286 0.00000 -0.02412 -0.02430 1.92858 A18 2.07238 0.00059 0.00000 0.00216 0.00197 2.07435 A19 1.98618 -0.00266 0.00000 -0.03423 -0.03439 1.95179 A20 1.57544 0.00058 0.00000 -0.00149 -0.00140 1.57404 A21 1.53896 0.00067 0.00000 0.00014 0.00028 1.53924 A22 1.02273 -0.00239 0.00000 -0.02385 -0.02386 0.99888 A23 2.11619 0.00052 0.00000 -0.00744 -0.00898 2.10721 A24 2.10902 -0.00025 0.00000 -0.00310 -0.00377 2.10525 A25 1.68384 0.00166 0.00000 0.02240 0.02258 1.70642 A26 2.13115 0.00135 0.00000 0.02146 0.02163 2.15277 A27 2.02994 -0.00115 0.00000 -0.00708 -0.00769 2.02225 A28 1.99557 0.00077 0.00000 0.03217 0.03221 2.02778 A29 1.30478 0.00139 0.00000 0.03532 0.03548 1.34027 A30 1.48575 0.00108 0.00000 0.01568 0.01564 1.50139 A31 1.47376 0.00023 0.00000 0.00853 0.00863 1.48239 A32 0.77915 -0.00074 0.00000 -0.00331 -0.00341 0.77573 A33 1.44436 -0.00088 0.00000 -0.02653 -0.02688 1.41748 A34 0.81504 -0.00131 0.00000 -0.01392 -0.01395 0.80109 A35 2.16053 0.00068 0.00000 0.01024 0.01024 2.17077 A36 1.41300 0.00132 0.00000 0.02107 0.02132 1.43431 A37 1.23917 0.00249 0.00000 0.03955 0.03981 1.27898 A38 1.35664 0.00215 0.00000 0.03172 0.03184 1.38848 A39 1.98799 0.00116 0.00000 0.02650 0.02653 2.01453 A40 2.11866 -0.00054 0.00000 -0.00272 -0.00360 2.11506 A41 2.12004 -0.00007 0.00000 -0.00484 -0.00629 2.11376 A42 2.03670 -0.00003 0.00000 -0.00272 -0.00379 2.03290 A43 1.10705 -0.00224 0.00000 -0.02062 -0.02076 1.08629 A44 1.76119 -0.00202 0.00000 -0.02520 -0.02531 1.73588 A45 1.94560 -0.00005 0.00000 -0.00200 -0.00210 1.94351 A46 1.05530 -0.00280 0.00000 -0.03106 -0.03092 1.02438 A47 2.02072 -0.00311 0.00000 -0.04106 -0.04112 1.97961 A48 1.52600 0.00060 0.00000 0.00287 0.00303 1.52903 A49 1.99721 -0.00289 0.00000 -0.03040 -0.03053 1.96668 A50 1.48982 0.00090 0.00000 0.00532 0.00541 1.49523 A51 2.12717 -0.00139 0.00000 -0.00886 -0.00944 2.11773 A52 2.07483 0.00041 0.00000 0.00182 0.00169 2.07652 A53 2.07451 0.00066 0.00000 0.00202 0.00178 2.07629 A54 1.66287 0.00206 0.00000 0.02583 0.02596 1.68883 A55 0.77763 -0.00084 0.00000 -0.00369 -0.00381 0.77382 A56 2.04571 0.00022 0.00000 0.02313 0.02308 2.06879 A57 1.45058 0.00111 0.00000 0.01941 0.01947 1.47005 A58 2.10328 0.00172 0.00000 0.02558 0.02571 2.12899 A59 1.35100 0.00100 0.00000 0.02772 0.02783 1.37883 A60 1.45072 0.00026 0.00000 0.01139 0.01149 1.46222 A61 2.11023 0.00045 0.00000 -0.00713 -0.00848 2.10175 A62 2.11060 -0.00027 0.00000 -0.00330 -0.00408 2.10652 A63 2.03658 -0.00101 0.00000 -0.00621 -0.00681 2.02977 A64 1.43438 -0.00102 0.00000 -0.02599 -0.02616 1.40823 A65 1.41212 -0.00051 0.00000 -0.02050 -0.02080 1.39132 D1 -3.08683 -0.00022 0.00000 -0.00241 -0.00243 -3.08926 D2 -0.06848 -0.00310 0.00000 -0.04734 -0.04728 -0.11575 D3 -1.82488 -0.00250 0.00000 -0.03310 -0.03312 -1.85799 D4 0.21723 0.00621 0.00000 0.09165 0.09130 0.30853 D5 -3.04760 0.00332 0.00000 0.04672 0.04645 -3.00115 D6 1.47919 0.00393 0.00000 0.06096 0.06061 1.53980 D7 -1.30790 0.00191 0.00000 0.03133 0.03118 -1.27672 D8 1.71045 -0.00098 0.00000 -0.01360 -0.01367 1.69679 D9 -0.04595 -0.00037 0.00000 0.00064 0.00049 -0.04545 D10 -0.86165 0.00165 0.00000 0.02571 0.02558 -0.83607 D11 2.15670 -0.00124 0.00000 -0.01922 -0.01927 2.13743 D12 0.40030 -0.00064 0.00000 -0.00498 -0.00511 0.39519 D13 -1.27483 0.00148 0.00000 0.02724 0.02722 -1.24761 D14 1.74353 -0.00141 0.00000 -0.01769 -0.01763 1.72590 D15 -0.01287 -0.00081 0.00000 -0.00345 -0.00347 -0.01634 D16 0.89154 -0.00023 0.00000 -0.00363 -0.00368 0.88785 D17 -0.05539 0.00020 0.00000 0.00743 0.00744 -0.04795 D18 2.16399 -0.00033 0.00000 -0.00734 -0.00730 2.15669 D19 3.01558 0.00060 0.00000 0.00979 0.00956 3.02514 D20 2.06865 0.00103 0.00000 0.02085 0.02068 2.08933 D21 -1.99516 0.00050 0.00000 0.00608 0.00594 -1.98922 D22 -2.68431 -0.00056 0.00000 -0.00368 -0.00366 -2.68796 D23 2.65195 -0.00013 0.00000 0.00738 0.00747 2.65942 D24 -1.41186 -0.00066 0.00000 -0.00739 -0.00728 -1.41913 D25 2.53461 0.00004 0.00000 0.00368 0.00356 2.53817 D26 1.58769 0.00046 0.00000 0.01475 0.01468 1.60237 D27 -2.47612 -0.00007 0.00000 -0.00002 -0.00006 -2.47618 D28 -0.24118 -0.00501 0.00000 -0.08318 -0.08299 -0.32417 D29 -3.12128 -0.00082 0.00000 -0.00149 -0.00148 -3.12276 D30 1.33857 -0.00265 0.00000 -0.02981 -0.02975 1.30882 D31 1.34732 -0.00199 0.00000 -0.02760 -0.02762 1.31970 D32 3.02320 -0.00214 0.00000 -0.03842 -0.03831 2.98488 D33 0.14310 0.00204 0.00000 0.04327 0.04320 0.18630 D34 -1.68024 0.00021 0.00000 0.01496 0.01492 -1.66531 D35 -1.67149 0.00087 0.00000 0.01716 0.01706 -1.65443 D36 -1.43895 -0.00285 0.00000 -0.06229 -0.06196 -1.50090 D37 1.96415 0.00134 0.00000 0.01940 0.01955 1.98370 D38 0.14081 -0.00049 0.00000 -0.00891 -0.00872 0.13209 D39 0.14956 0.00017 0.00000 -0.00671 -0.00659 0.14297 D40 0.99673 0.00063 0.00000 0.02365 0.02336 1.02009 D41 3.12325 0.00086 0.00000 0.01574 0.01579 3.13904 D42 1.59260 0.00050 0.00000 0.01536 0.01527 1.60786 D43 -1.09545 0.00011 0.00000 -0.01530 -0.01515 -1.11061 D44 3.07957 -0.00045 0.00000 -0.01276 -0.01271 3.06686 D45 -1.60793 -0.00006 0.00000 -0.01348 -0.01342 -1.62135 D46 1.16050 0.00413 0.00000 0.05773 0.05744 1.21793 D47 -2.23132 0.00024 0.00000 -0.01986 -0.01980 -2.25113 D48 -0.54063 0.00140 0.00000 0.01353 0.01341 -0.52723 D49 -0.90982 0.00179 0.00000 0.01361 0.01323 -0.89659 D50 -1.02677 -0.00100 0.00000 0.00088 0.00108 -1.02569 D51 1.99181 0.00118 0.00000 0.01206 0.01217 2.00398 D52 -1.11093 -0.00059 0.00000 -0.01870 -0.01868 -1.12961 D53 -1.58476 -0.00035 0.00000 -0.01753 -0.01741 -1.60217 D54 -1.06088 -0.00035 0.00000 -0.02073 -0.02059 -1.08147 D55 3.13328 -0.00076 0.00000 -0.02025 -0.02010 3.11318 D56 -0.02849 -0.00069 0.00000 -0.00171 -0.00171 -0.03020 D57 -1.32426 0.00181 0.00000 0.03368 0.03363 -1.29064 D58 1.69197 -0.00114 0.00000 -0.01304 -0.01301 1.67895 D59 -1.78719 -0.00264 0.00000 -0.03707 -0.03700 -1.82419 D60 -3.08297 -0.00014 0.00000 -0.00168 -0.00166 -3.08463 D61 -0.06674 -0.00309 0.00000 -0.04840 -0.04830 -0.11504 D62 1.49256 0.00299 0.00000 0.05394 0.05375 1.54630 D63 0.19678 0.00549 0.00000 0.08933 0.08908 0.28587 D64 -3.07017 0.00254 0.00000 0.04261 0.04244 -3.02773 D65 0.91747 -0.00142 0.00000 -0.01950 -0.01890 0.89858 D66 0.58744 -0.00120 0.00000 -0.01473 -0.01479 0.57265 D67 -1.15267 -0.00349 0.00000 -0.05194 -0.05159 -1.20426 D68 2.12089 0.00192 0.00000 0.03498 0.03504 2.15593 D69 0.50340 -0.00106 0.00000 -0.01030 -0.01033 0.49308 D70 0.51654 -0.00039 0.00000 -0.00783 -0.00796 0.50858 D71 -1.11211 -0.00309 0.00000 -0.05625 -0.05614 -1.16825 D72 2.27949 0.00102 0.00000 0.02395 0.02386 2.30336 D73 0.15349 -0.00070 0.00000 -0.01189 -0.01153 0.14196 D74 0.16662 -0.00004 0.00000 -0.00941 -0.00916 0.15746 D75 -1.46202 -0.00274 0.00000 -0.05783 -0.05734 -1.51937 D76 1.92958 0.00138 0.00000 0.02236 0.02266 1.95224 D77 1.38799 -0.00278 0.00000 -0.03618 -0.03609 1.35189 D78 1.40112 -0.00211 0.00000 -0.03371 -0.03373 1.36739 D79 -0.22752 -0.00481 0.00000 -0.08213 -0.08191 -0.30943 D80 -3.11911 -0.00070 0.00000 -0.00193 -0.00191 -3.12101 D81 -1.62826 0.00019 0.00000 0.01054 0.01055 -1.61772 D82 -1.61513 0.00086 0.00000 0.01302 0.01291 -1.60222 D83 3.03941 -0.00184 0.00000 -0.03540 -0.03527 3.00414 D84 0.14783 0.00227 0.00000 0.04479 0.04473 0.19256 D85 -0.52943 0.00115 0.00000 0.01088 0.01090 -0.51853 D86 -0.88950 0.00146 0.00000 0.00868 0.00855 -0.88096 D87 1.17346 0.00406 0.00000 0.05357 0.05341 1.22687 D88 -2.20796 0.00021 0.00000 -0.02295 -0.02282 -2.23078 Item Value Threshold Converged? Maximum Force 0.008463 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.097740 0.001800 NO RMS Displacement 0.014272 0.001200 NO Predicted change in Energy=-1.021054D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950574 -0.466820 -0.009256 2 6 0 -1.662308 -1.661365 -0.626857 3 6 0 -1.802173 -2.867127 0.040654 4 1 0 -1.886061 0.459415 -0.545828 5 1 0 -2.015990 -0.401902 1.053424 6 1 0 -1.474129 -1.673126 -1.684967 7 1 0 -1.847123 -2.898558 1.108473 8 1 0 -1.557935 -3.792817 -0.445337 9 6 0 -3.991512 -0.579680 0.024562 10 6 0 -4.111379 -1.794555 0.654239 11 6 0 -3.864597 -2.980260 -0.016044 12 1 0 -4.132696 0.339085 0.559127 13 1 0 -3.961483 -0.510976 -1.039967 14 1 0 -4.244747 -1.817465 1.720684 15 1 0 -3.852872 -3.005648 -1.085159 16 1 0 -3.979611 -3.924642 0.480773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375306 0.000000 3 C 2.405408 1.385278 0.000000 4 H 1.072372 2.134089 3.378887 0.000000 5 H 1.066668 2.129479 2.673715 1.821086 0.000000 6 H 2.119005 1.074777 2.123916 2.452561 3.067312 7 H 2.678315 2.139199 1.069226 3.743556 2.502966 8 H 3.377365 2.141713 1.073658 4.266057 3.735559 9 C 2.044335 2.649448 3.166367 2.416192 2.234468 10 C 2.621485 2.767109 2.619032 3.387119 2.547447 11 C 3.159257 2.638683 2.066303 4.003328 3.347990 12 H 2.394619 3.392812 3.997493 2.506546 2.296484 13 H 2.260104 2.603893 3.373693 2.343759 2.859917 14 H 3.174927 3.493466 3.144910 3.985556 2.723309 15 H 3.349919 2.610691 2.343504 4.020682 3.837599 16 H 4.039016 3.423326 2.460342 4.965563 4.073504 6 7 8 9 10 6 H 0.000000 7 H 3.073127 0.000000 8 H 2.456990 1.815944 0.000000 9 C 3.233470 3.339231 4.057999 0.000000 10 C 3.527281 2.559689 3.423768 1.373602 0.000000 11 C 3.195033 2.311150 2.482988 2.404275 1.384224 12 H 4.019071 4.000995 4.971012 1.072297 2.135866 13 H 2.820203 3.845369 4.111096 1.067166 2.130816 14 H 4.392677 2.700402 3.976509 2.114964 1.074997 15 H 2.791738 2.974310 2.509132 2.671334 2.135199 16 H 4.004647 2.448339 2.596069 3.375950 2.141196 11 12 13 14 15 11 C 0.000000 12 H 3.379460 0.000000 13 H 2.674914 1.819071 0.000000 14 H 2.124342 2.452036 3.067302 0.000000 15 H 1.069481 3.737542 2.497443 3.072149 0.000000 16 H 1.073273 4.267194 3.737123 2.459241 1.820099 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 -0.826870 1.314660 -0.255342 2 6 0 -1.351943 0.163562 0.283857 3 6 0 -1.124956 -1.071780 -0.300439 4 1 0 -0.966279 2.261768 0.227911 5 1 0 -0.477282 1.337171 -1.262845 6 1 0 -1.814627 0.201635 1.253197 7 1 0 -0.800452 -1.144261 -1.316652 8 1 0 -1.553864 -1.962225 0.118951 9 6 0 1.136645 1.072362 0.259641 10 6 0 1.333719 -0.169453 -0.293388 11 6 0 0.835169 -1.312457 0.307500 12 1 0 1.478872 1.960647 -0.233972 13 1 0 0.829981 1.180959 1.276010 14 1 0 1.743476 -0.238953 -1.284794 15 1 0 0.538277 -1.298692 1.334853 16 1 0 1.011309 -2.279418 -0.123631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5967887 4.1591044 2.5323224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.7181032891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603661571 A.U. after 14 cycles Convg = 0.4221D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011927534 -0.001987044 -0.001719466 2 6 0.031907257 -0.000758528 0.006354122 3 6 -0.017330704 0.000751905 -0.004763837 4 1 0.006364086 0.001459687 0.001545563 5 1 0.018426641 0.003223185 0.003253566 6 1 -0.001560165 -0.000054101 -0.000409637 7 1 0.013918524 0.000184573 0.001704130 8 1 0.002605769 0.000099682 0.000541267 9 6 0.015285475 0.000293457 0.000203564 10 6 -0.036385259 -0.004820111 -0.005358821 11 6 0.018493178 0.003389054 0.004464095 12 1 -0.007643431 0.000306035 -0.000993950 13 1 -0.017392747 0.000344284 -0.002911418 14 1 0.000974512 -0.000291538 0.000254583 15 1 -0.012166989 -0.001745750 -0.001289132 16 1 -0.003568613 -0.000394791 -0.000874631 ------------------------------------------------------------------- Cartesian Forces: Max 0.036385259 RMS 0.009858197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006566866 RMS 0.001587047 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03028 0.00431 0.00588 0.00786 0.00993 Eigenvalues --- 0.01061 0.01181 0.01320 0.01346 0.01389 Eigenvalues --- 0.01436 0.01548 0.01579 0.01797 0.01914 Eigenvalues --- 0.02158 0.02555 0.03189 0.03759 0.04078 Eigenvalues --- 0.05176 0.05449 0.05497 0.06963 0.07275 Eigenvalues --- 0.08077 0.08529 0.09838 0.22938 0.23414 Eigenvalues --- 0.24648 0.28206 0.29290 0.29819 0.31525 Eigenvalues --- 0.32116 0.33689 0.35004 0.36499 0.38888 Eigenvalues --- 0.39156 0.39459 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.32594 -0.28679 -0.19379 -0.18867 0.18696 R6 D1 D61 D2 D60 1 0.18655 0.14390 0.13896 0.13677 0.13456 RFO step: Lambda0=1.183575680D-06 Lambda=-1.50600020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.01394101 RMS(Int)= 0.00051657 Iteration 2 RMS(Cart)= 0.00034694 RMS(Int)= 0.00038222 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00038222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59895 0.00092 0.00000 0.00556 0.00512 2.60407 R2 2.02649 -0.00009 0.00000 0.00155 0.00165 2.02814 R3 2.01571 -0.00061 0.00000 0.00258 0.00303 2.01874 R4 3.86323 0.00106 0.00000 -0.00281 -0.00287 3.86036 R5 4.95389 0.00291 0.00000 0.03752 0.03730 4.99119 R6 4.52517 0.00290 0.00000 0.04609 0.04583 4.57100 R7 4.27098 0.00394 0.00000 0.07609 0.07614 4.34712 R8 2.61780 -0.00113 0.00000 0.00118 0.00087 2.61867 R9 2.03103 0.00013 0.00000 0.00009 0.00009 2.03112 R10 4.92064 0.00553 0.00000 0.09890 0.09914 5.01979 R11 4.93349 0.00331 0.00000 0.07340 0.07380 5.00729 R12 2.02055 -0.00006 0.00000 0.00154 0.00165 2.02220 R13 2.02892 -0.00016 0.00000 0.00131 0.00139 2.03031 R14 3.90475 0.00011 0.00000 -0.02533 -0.02542 3.87933 R15 4.42858 0.00139 0.00000 0.02726 0.02729 4.45588 R16 4.64937 0.00102 0.00000 0.00234 0.00217 4.65155 R17 4.56594 0.00263 0.00000 0.03850 0.03830 4.60424 R18 4.22253 0.00505 0.00000 0.09182 0.09164 4.31418 R19 4.81398 0.00657 0.00000 0.12406 0.12444 4.93842 R20 4.83711 0.00451 0.00000 0.09429 0.09462 4.93173 R21 4.36744 0.00207 0.00000 0.04230 0.04224 4.40968 R22 4.69217 0.00086 0.00000 -0.00587 -0.00604 4.68613 R23 2.59573 0.00035 0.00000 0.00618 0.00602 2.60176 R24 2.02635 -0.00017 0.00000 0.00157 0.00180 2.02815 R25 2.01665 -0.00032 0.00000 0.00223 0.00249 2.01914 R26 2.61580 -0.00115 0.00000 0.00127 0.00085 2.61666 R27 2.03145 0.00014 0.00000 -0.00002 -0.00002 2.03142 R28 2.02103 -0.00008 0.00000 0.00129 0.00133 2.02236 R29 2.02819 -0.00008 0.00000 0.00127 0.00132 2.02951 A1 2.10935 -0.00039 0.00000 -0.00480 -0.00564 2.10372 A2 2.10959 -0.00029 0.00000 -0.00921 -0.01102 2.09857 A3 1.74034 0.00081 0.00000 0.01291 0.01294 1.75328 A4 1.41670 0.00113 0.00000 0.01461 0.01473 1.43143 A5 2.20174 0.00041 0.00000 0.00709 0.00707 2.20881 A6 2.03713 -0.00036 0.00000 -0.00759 -0.00923 2.02789 A7 2.23152 0.00068 0.00000 0.01903 0.01894 2.25046 A8 1.45343 0.00090 0.00000 0.02098 0.02131 1.47474 A9 1.41235 0.00142 0.00000 0.02876 0.02892 1.44127 A10 1.25262 0.00256 0.00000 0.05197 0.05234 1.30496 A11 1.98337 0.00186 0.00000 0.04306 0.04309 2.02645 A12 0.87533 -0.00063 0.00000 -0.00790 -0.00809 0.86724 A13 0.89200 -0.00074 0.00000 -0.01099 -0.01132 0.88069 A14 0.80103 -0.00080 0.00000 -0.01201 -0.01213 0.78891 A15 2.11585 -0.00102 0.00000 -0.00682 -0.00740 2.10845 A16 2.08094 0.00039 0.00000 -0.00043 -0.00059 2.08035 A17 1.92858 -0.00179 0.00000 -0.02268 -0.02285 1.90573 A18 2.07435 0.00030 0.00000 0.00052 0.00031 2.07466 A19 1.95179 -0.00188 0.00000 -0.02985 -0.03012 1.92167 A20 1.57404 0.00027 0.00000 -0.00593 -0.00579 1.56825 A21 1.53924 0.00035 0.00000 -0.00253 -0.00243 1.53681 A22 0.99888 -0.00146 0.00000 -0.02049 -0.02056 0.97831 A23 2.10721 -0.00007 0.00000 -0.00970 -0.01114 2.09607 A24 2.10525 -0.00017 0.00000 -0.00414 -0.00468 2.10058 A25 1.70642 0.00121 0.00000 0.02038 0.02054 1.72696 A26 2.15277 0.00104 0.00000 0.01945 0.01959 2.17236 A27 2.02225 -0.00070 0.00000 -0.00796 -0.00849 2.01375 A28 2.02778 0.00091 0.00000 0.03239 0.03248 2.06025 A29 1.34027 0.00129 0.00000 0.03418 0.03440 1.37467 A30 1.50139 0.00075 0.00000 0.01108 0.01106 1.51245 A31 1.48239 0.00022 0.00000 0.00838 0.00847 1.49086 A32 0.77573 -0.00042 0.00000 -0.00391 -0.00402 0.77171 A33 1.41748 -0.00086 0.00000 -0.02983 -0.03015 1.38733 A34 0.80109 -0.00093 0.00000 -0.01258 -0.01275 0.78834 A35 2.17077 0.00054 0.00000 0.01298 0.01296 2.18372 A36 1.43431 0.00103 0.00000 0.02439 0.02470 1.45902 A37 1.27898 0.00197 0.00000 0.04462 0.04500 1.32398 A38 1.38848 0.00164 0.00000 0.03272 0.03292 1.42140 A39 2.01453 0.00103 0.00000 0.03380 0.03383 2.04836 A40 2.11506 -0.00036 0.00000 -0.00543 -0.00664 2.10842 A41 2.11376 -0.00026 0.00000 -0.00835 -0.01010 2.10366 A42 2.03290 -0.00022 0.00000 -0.00571 -0.00720 2.02570 A43 1.08629 -0.00135 0.00000 -0.01749 -0.01767 1.06862 A44 1.73588 -0.00140 0.00000 -0.02071 -0.02086 1.71502 A45 1.94351 -0.00008 0.00000 -0.00432 -0.00445 1.93906 A46 1.02438 -0.00175 0.00000 -0.02711 -0.02703 0.99735 A47 1.97961 -0.00223 0.00000 -0.03640 -0.03656 1.94304 A48 1.52903 0.00039 0.00000 0.00051 0.00072 1.52975 A49 1.96668 -0.00190 0.00000 -0.03068 -0.03083 1.93585 A50 1.49523 0.00055 0.00000 0.00407 0.00413 1.49937 A51 2.11773 -0.00085 0.00000 -0.00724 -0.00791 2.10982 A52 2.07652 0.00020 0.00000 -0.00001 -0.00016 2.07636 A53 2.07629 0.00031 0.00000 0.00007 -0.00014 2.07615 A54 1.68883 0.00149 0.00000 0.02402 0.02412 1.71295 A55 0.77382 -0.00047 0.00000 -0.00382 -0.00395 0.76987 A56 2.06879 0.00049 0.00000 0.02326 0.02325 2.09204 A57 1.47005 0.00085 0.00000 0.01653 0.01662 1.48666 A58 2.12899 0.00131 0.00000 0.02414 0.02427 2.15326 A59 1.37883 0.00095 0.00000 0.02603 0.02618 1.40501 A60 1.46222 0.00027 0.00000 0.01222 0.01233 1.47455 A61 2.10175 -0.00006 0.00000 -0.00855 -0.00984 2.09191 A62 2.10652 -0.00017 0.00000 -0.00450 -0.00523 2.10129 A63 2.02977 -0.00068 0.00000 -0.00818 -0.00872 2.02105 A64 1.40823 -0.00097 0.00000 -0.03302 -0.03319 1.37503 A65 1.39132 -0.00060 0.00000 -0.02393 -0.02418 1.36714 D1 -3.08926 -0.00016 0.00000 -0.00710 -0.00698 -3.09624 D2 -0.11575 -0.00238 0.00000 -0.05358 -0.05342 -0.16917 D3 -1.85799 -0.00186 0.00000 -0.03589 -0.03585 -1.89384 D4 0.30853 0.00470 0.00000 0.09423 0.09385 0.40238 D5 -3.00115 0.00248 0.00000 0.04775 0.04741 -2.95373 D6 1.53980 0.00300 0.00000 0.06544 0.06498 1.60478 D7 -1.27672 0.00147 0.00000 0.02837 0.02826 -1.24846 D8 1.69679 -0.00075 0.00000 -0.01811 -0.01818 1.67861 D9 -0.04545 -0.00023 0.00000 -0.00042 -0.00061 -0.04606 D10 -0.83607 0.00126 0.00000 0.02375 0.02366 -0.81241 D11 2.13743 -0.00095 0.00000 -0.02273 -0.02277 2.11466 D12 0.39519 -0.00043 0.00000 -0.00504 -0.00520 0.38999 D13 -1.24761 0.00116 0.00000 0.02549 0.02552 -1.22209 D14 1.72590 -0.00106 0.00000 -0.02099 -0.02092 1.70498 D15 -0.01634 -0.00054 0.00000 -0.00330 -0.00335 -0.01969 D16 0.88785 -0.00022 0.00000 -0.00558 -0.00564 0.88221 D17 -0.04795 0.00028 0.00000 0.00709 0.00714 -0.04081 D18 2.15669 -0.00025 0.00000 -0.00755 -0.00749 2.14920 D19 3.02514 0.00041 0.00000 0.00607 0.00575 3.03088 D20 2.08933 0.00091 0.00000 0.01874 0.01852 2.10786 D21 -1.98922 0.00038 0.00000 0.00411 0.00389 -1.98532 D22 -2.68796 -0.00044 0.00000 -0.00440 -0.00441 -2.69237 D23 2.65942 0.00007 0.00000 0.00827 0.00837 2.66779 D24 -1.41913 -0.00046 0.00000 -0.00636 -0.00626 -1.42539 D25 2.53817 0.00002 0.00000 0.00305 0.00297 2.54114 D26 1.60237 0.00052 0.00000 0.01572 0.01575 1.61812 D27 -2.47618 -0.00001 0.00000 0.00108 0.00112 -2.47506 D28 -0.32417 -0.00383 0.00000 -0.08202 -0.08183 -0.40600 D29 -3.12276 -0.00047 0.00000 -0.00583 -0.00590 -3.12865 D30 1.30882 -0.00182 0.00000 -0.02967 -0.02964 1.27918 D31 1.31970 -0.00146 0.00000 -0.02985 -0.02993 1.28977 D32 2.98488 -0.00164 0.00000 -0.03563 -0.03546 2.94942 D33 0.18630 0.00173 0.00000 0.04057 0.04047 0.22677 D34 -1.66531 0.00038 0.00000 0.01673 0.01673 -1.64858 D35 -1.65443 0.00074 0.00000 0.01654 0.01644 -1.63799 D36 -1.50090 -0.00237 0.00000 -0.06246 -0.06204 -1.56294 D37 1.98370 0.00100 0.00000 0.01373 0.01390 1.99759 D38 0.13209 -0.00035 0.00000 -0.01011 -0.00985 0.12224 D39 0.14297 0.00001 0.00000 -0.01029 -0.01014 0.13283 D40 1.02009 0.00073 0.00000 0.02678 0.02648 1.04657 D41 3.13904 0.00073 0.00000 0.01714 0.01724 -3.12691 D42 1.60786 0.00054 0.00000 0.01692 0.01687 1.62473 D43 -1.11061 -0.00014 0.00000 -0.01384 -0.01368 -1.12429 D44 3.06686 -0.00037 0.00000 -0.00812 -0.00809 3.05877 D45 -1.62135 -0.00020 0.00000 -0.01258 -0.01245 -1.63381 D46 1.21793 0.00290 0.00000 0.05317 0.05275 1.27068 D47 -2.25113 -0.00022 0.00000 -0.01882 -0.01882 -2.26995 D48 -0.52723 0.00083 0.00000 0.00882 0.00863 -0.51860 D49 -0.89659 0.00098 0.00000 0.01242 0.01201 -0.88458 D50 -1.02569 -0.00036 0.00000 0.00519 0.00535 -1.02034 D51 2.00398 0.00075 0.00000 0.00990 0.01004 2.01402 D52 -1.12961 -0.00065 0.00000 -0.01841 -0.01843 -1.14804 D53 -1.60217 -0.00043 0.00000 -0.01677 -0.01656 -1.61874 D54 -1.08147 -0.00051 0.00000 -0.01975 -0.01960 -1.10107 D55 3.11318 -0.00068 0.00000 -0.01690 -0.01677 3.09642 D56 -0.03020 -0.00043 0.00000 -0.00138 -0.00146 -0.03165 D57 -1.29064 0.00147 0.00000 0.03307 0.03302 -1.25762 D58 1.67895 -0.00081 0.00000 -0.01525 -0.01526 1.66369 D59 -1.82419 -0.00203 0.00000 -0.04198 -0.04184 -1.86603 D60 -3.08463 -0.00013 0.00000 -0.00754 -0.00736 -3.09199 D61 -0.11504 -0.00242 0.00000 -0.05585 -0.05564 -0.17068 D62 1.54630 0.00239 0.00000 0.06124 0.06090 1.60720 D63 0.28587 0.00429 0.00000 0.09569 0.09538 0.38124 D64 -3.02773 0.00201 0.00000 0.04737 0.04710 -2.98063 D65 0.89858 -0.00093 0.00000 -0.01662 -0.01593 0.88265 D66 0.57265 -0.00076 0.00000 -0.01065 -0.01063 0.56202 D67 -1.20426 -0.00259 0.00000 -0.05508 -0.05449 -1.25875 D68 2.15593 0.00165 0.00000 0.04344 0.04349 2.19943 D69 0.49308 -0.00068 0.00000 -0.01044 -0.01051 0.48257 D70 0.50858 -0.00034 0.00000 -0.01067 -0.01088 0.49770 D71 -1.16825 -0.00244 0.00000 -0.05576 -0.05568 -1.22393 D72 2.30336 0.00090 0.00000 0.02105 0.02089 2.32424 D73 0.14196 -0.00048 0.00000 -0.01244 -0.01203 0.12993 D74 0.15746 -0.00013 0.00000 -0.01268 -0.01240 0.14506 D75 -1.51937 -0.00223 0.00000 -0.05776 -0.05721 -1.57657 D76 1.95224 0.00110 0.00000 0.01905 0.01936 1.97160 D77 1.35189 -0.00200 0.00000 -0.03792 -0.03787 1.31402 D78 1.36739 -0.00165 0.00000 -0.03815 -0.03824 1.32915 D79 -0.30943 -0.00375 0.00000 -0.08324 -0.08305 -0.39248 D80 -3.12101 -0.00042 0.00000 -0.00643 -0.00648 -3.12749 D81 -1.61772 0.00030 0.00000 0.01039 0.01040 -1.60731 D82 -1.60222 0.00064 0.00000 0.01016 0.01003 -1.59218 D83 3.00414 -0.00146 0.00000 -0.03492 -0.03477 2.96937 D84 0.19256 0.00188 0.00000 0.04189 0.04180 0.23436 D85 -0.51853 0.00068 0.00000 0.00617 0.00613 -0.51240 D86 -0.88096 0.00078 0.00000 0.00774 0.00756 -0.87340 D87 1.22687 0.00284 0.00000 0.04961 0.04935 1.27623 D88 -2.23078 -0.00027 0.00000 -0.02327 -0.02318 -2.25395 Item Value Threshold Converged? Maximum Force 0.006567 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.098337 0.001800 NO RMS Displacement 0.014019 0.001200 NO Predicted change in Energy=-7.693366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950201 -0.467645 -0.006871 2 6 0 -1.642240 -1.660435 -0.624393 3 6 0 -1.808411 -2.866171 0.038076 4 1 0 -1.859296 0.460632 -0.537808 5 1 0 -1.963952 -0.401615 1.059271 6 1 0 -1.461824 -1.671027 -1.683913 7 1 0 -1.812730 -2.894556 1.107792 8 1 0 -1.554803 -3.791142 -0.446111 9 6 0 -3.989680 -0.580798 0.021849 10 6 0 -4.135829 -1.796541 0.651261 11 6 0 -3.857514 -2.978978 -0.013350 12 1 0 -4.162064 0.336575 0.551546 13 1 0 -4.002634 -0.516679 -1.044628 14 1 0 -4.269339 -1.817955 1.717707 15 1 0 -3.878060 -3.006516 -1.082983 16 1 0 -3.986611 -3.923591 0.481076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378013 0.000000 3 C 2.403133 1.385740 0.000000 4 H 1.073246 2.133901 3.376662 0.000000 5 H 1.068273 2.126699 2.672277 1.817989 0.000000 6 H 2.121111 1.074824 2.124556 2.452653 3.064082 7 H 2.674185 2.133679 1.070101 3.737305 2.497994 8 H 3.375634 2.139940 1.074396 4.263649 3.731283 9 C 2.042817 2.663404 3.159292 2.436458 2.282963 10 C 2.641225 2.804247 2.633815 3.419256 2.613300 11 C 3.153518 2.649409 2.052851 4.012337 3.373261 12 H 2.418870 3.423506 4.007607 2.550455 2.373690 13 H 2.300397 2.656358 3.392193 2.409544 2.931869 14 H 3.189969 3.523051 3.158494 4.010936 2.784665 15 H 3.364598 2.649742 2.357948 4.048918 3.877959 16 H 4.040868 3.440932 2.461492 4.978454 4.102410 6 7 8 9 10 6 H 0.000000 7 H 3.068188 0.000000 8 H 2.456764 1.812459 0.000000 9 C 3.238561 3.357359 4.056344 0.000000 10 C 3.552337 2.609760 3.441563 1.376790 0.000000 11 C 3.200133 2.333502 2.479793 2.402078 1.384675 12 H 4.039683 4.033484 4.983089 1.073251 2.135607 13 H 2.863026 3.883670 4.131853 1.068482 2.128809 14 H 4.413020 2.750635 3.993029 2.117711 1.074984 15 H 2.825393 3.012909 2.533529 2.667812 2.130278 16 H 4.016936 2.485447 2.605937 3.374191 2.139058 11 12 13 14 15 11 C 0.000000 12 H 3.377092 0.000000 13 H 2.673483 1.816929 0.000000 14 H 2.124649 2.452232 3.065117 0.000000 15 H 1.070184 3.732104 2.493246 3.067513 0.000000 16 H 1.073972 4.264360 3.732972 2.458230 1.816339 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 -0.929885 1.244096 -0.252588 2 6 0 -1.378015 0.056218 0.283179 3 6 0 -1.032567 -1.156528 -0.291441 4 1 0 -1.165602 2.178572 0.219692 5 1 0 -0.637390 1.295017 -1.278776 6 1 0 -1.830101 0.058372 1.258299 7 1 0 -0.747356 -1.200183 -1.321910 8 1 0 -1.395747 -2.077815 0.125280 9 6 0 1.046585 1.158184 0.256615 10 6 0 1.364131 -0.064365 -0.291187 11 6 0 0.932150 -1.240816 0.297609 12 1 0 1.343409 2.070121 -0.225187 13 1 0 0.778558 1.237753 1.287869 14 1 0 1.773074 -0.099253 -1.284736 15 1 0 0.671474 -1.252737 1.335491 16 1 0 1.195287 -2.190583 -0.129143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071743 4.1110011 2.5153276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1746639213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611328092 A.U. after 14 cycles Convg = 0.2417D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008498512 -0.001235319 -0.000945313 2 6 0.022448530 0.000007039 0.004778623 3 6 -0.013014749 -0.000352488 -0.003030235 4 1 0.004289709 0.000970227 0.001195864 5 1 0.012783427 0.002631459 0.002082097 6 1 -0.001477327 -0.000027204 -0.000381659 7 1 0.010146705 -0.000193941 0.001259235 8 1 0.001617485 0.000200687 0.000327548 9 6 0.011467784 0.000472312 0.000400076 10 6 -0.025713219 -0.002446839 -0.004363187 11 6 0.014206133 0.001562025 0.003083498 12 1 -0.005284308 0.000073694 -0.000886077 13 1 -0.012433692 0.000510790 -0.001985252 14 1 0.000805406 -0.000201236 0.000223720 15 1 -0.008923075 -0.001731956 -0.001074561 16 1 -0.002420296 -0.000239251 -0.000684376 ------------------------------------------------------------------- Cartesian Forces: Max 0.025713219 RMS 0.007064417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004734112 RMS 0.001112078 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03016 0.00431 0.00587 0.00790 0.01047 Eigenvalues --- 0.01066 0.01178 0.01317 0.01346 0.01377 Eigenvalues --- 0.01433 0.01537 0.01576 0.01799 0.01907 Eigenvalues --- 0.02140 0.02537 0.03176 0.03719 0.04054 Eigenvalues --- 0.05097 0.05399 0.05459 0.06863 0.07176 Eigenvalues --- 0.07951 0.08421 0.09690 0.22865 0.23290 Eigenvalues --- 0.24584 0.28068 0.29176 0.29722 0.31457 Eigenvalues --- 0.32024 0.33617 0.34905 0.36412 0.38833 Eigenvalues --- 0.39148 0.39382 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32690 -0.28961 -0.19440 -0.18961 0.18863 R17 D1 D61 D68 D2 1 0.18837 0.14199 0.13478 -0.13452 0.13340 RFO step: Lambda0=3.044584667D-06 Lambda=-9.48886900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.01367548 RMS(Int)= 0.00052856 Iteration 2 RMS(Cart)= 0.00034557 RMS(Int)= 0.00039868 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60407 0.00093 0.00000 0.00753 0.00708 2.61115 R2 2.02814 -0.00002 0.00000 0.00186 0.00196 2.03010 R3 2.01874 -0.00034 0.00000 0.00364 0.00414 2.02288 R4 3.86036 0.00053 0.00000 -0.01270 -0.01276 3.84760 R5 4.99119 0.00198 0.00000 0.03151 0.03132 5.02252 R6 4.57100 0.00184 0.00000 0.03782 0.03762 4.60863 R7 4.34712 0.00275 0.00000 0.07388 0.07392 4.42104 R8 2.61867 -0.00007 0.00000 0.00196 0.00172 2.62039 R9 2.03112 0.00013 0.00000 0.00034 0.00034 2.03147 R10 5.01979 0.00399 0.00000 0.09906 0.09927 5.11906 R11 5.00729 0.00266 0.00000 0.07851 0.07881 5.08609 R12 2.02220 0.00011 0.00000 0.00239 0.00253 2.02473 R13 2.03031 -0.00006 0.00000 0.00112 0.00120 2.03152 R14 3.87933 -0.00028 0.00000 -0.02597 -0.02606 3.85327 R15 4.45588 0.00098 0.00000 0.02832 0.02838 4.48425 R16 4.65155 0.00043 0.00000 -0.00073 -0.00084 4.65070 R17 4.60424 0.00166 0.00000 0.02805 0.02786 4.63210 R18 4.31418 0.00340 0.00000 0.08600 0.08576 4.39993 R19 4.93842 0.00473 0.00000 0.12632 0.12662 5.06504 R20 4.93173 0.00353 0.00000 0.10099 0.10122 5.03296 R21 4.40968 0.00146 0.00000 0.04326 0.04325 4.45292 R22 4.68613 0.00024 0.00000 -0.01140 -0.01154 4.67459 R23 2.60176 0.00044 0.00000 0.00827 0.00816 2.60991 R24 2.02815 -0.00013 0.00000 0.00173 0.00198 2.03013 R25 2.01914 -0.00008 0.00000 0.00340 0.00375 2.02288 R26 2.61666 0.00009 0.00000 0.00237 0.00195 2.61860 R27 2.03142 0.00013 0.00000 0.00021 0.00021 2.03164 R28 2.02236 0.00009 0.00000 0.00225 0.00229 2.02464 R29 2.02951 0.00002 0.00000 0.00124 0.00127 2.03079 A1 2.10372 -0.00028 0.00000 -0.00737 -0.00814 2.09558 A2 2.09857 -0.00029 0.00000 -0.00983 -0.01159 2.08698 A3 1.75328 0.00052 0.00000 0.01191 0.01190 1.76518 A4 1.43143 0.00068 0.00000 0.01269 0.01282 1.44426 A5 2.20881 0.00025 0.00000 0.00666 0.00658 2.21538 A6 2.02789 -0.00044 0.00000 -0.01288 -0.01459 2.01330 A7 2.25046 0.00052 0.00000 0.01917 0.01910 2.26956 A8 1.47474 0.00065 0.00000 0.02179 0.02213 1.49687 A9 1.44127 0.00097 0.00000 0.02638 0.02661 1.46788 A10 1.30496 0.00181 0.00000 0.05201 0.05240 1.35736 A11 2.02645 0.00137 0.00000 0.04489 0.04487 2.07133 A12 0.86724 -0.00038 0.00000 -0.00680 -0.00705 0.86020 A13 0.88069 -0.00046 0.00000 -0.00980 -0.01017 0.87051 A14 0.78891 -0.00054 0.00000 -0.01160 -0.01180 0.77711 A15 2.10845 -0.00057 0.00000 -0.00478 -0.00539 2.10306 A16 2.08035 0.00015 0.00000 -0.00300 -0.00321 2.07714 A17 1.90573 -0.00103 0.00000 -0.01992 -0.02010 1.88563 A18 2.07466 0.00012 0.00000 -0.00140 -0.00168 2.07298 A19 1.92167 -0.00120 0.00000 -0.02622 -0.02655 1.89512 A20 1.56825 0.00008 0.00000 -0.01095 -0.01081 1.55744 A21 1.53681 0.00012 0.00000 -0.00618 -0.00612 1.53069 A22 0.97831 -0.00077 0.00000 -0.01611 -0.01623 0.96209 A23 2.09607 -0.00028 0.00000 -0.01029 -0.01163 2.08445 A24 2.10058 -0.00014 0.00000 -0.00587 -0.00628 2.09429 A25 1.72696 0.00081 0.00000 0.01918 0.01930 1.74626 A26 2.17236 0.00074 0.00000 0.01862 0.01870 2.19106 A27 2.01375 -0.00042 0.00000 -0.00913 -0.00963 2.00412 A28 2.06025 0.00082 0.00000 0.03310 0.03318 2.09343 A29 1.37467 0.00100 0.00000 0.03219 0.03245 1.40712 A30 1.51245 0.00043 0.00000 0.00505 0.00507 1.51752 A31 1.49086 0.00017 0.00000 0.00833 0.00841 1.49927 A32 0.77171 -0.00022 0.00000 -0.00413 -0.00426 0.76745 A33 1.38733 -0.00074 0.00000 -0.03385 -0.03411 1.35322 A34 0.78834 -0.00063 0.00000 -0.01185 -0.01209 0.77625 A35 2.18372 0.00040 0.00000 0.01464 0.01462 2.19834 A36 1.45902 0.00075 0.00000 0.02631 0.02666 1.48567 A37 1.32398 0.00144 0.00000 0.04624 0.04668 1.37066 A38 1.42140 0.00113 0.00000 0.03137 0.03164 1.45304 A39 2.04836 0.00082 0.00000 0.03754 0.03758 2.08594 A40 2.10842 -0.00026 0.00000 -0.00867 -0.01003 2.09839 A41 2.10366 -0.00032 0.00000 -0.01080 -0.01265 2.09101 A42 2.02570 -0.00030 0.00000 -0.01039 -0.01210 2.01360 A43 1.06862 -0.00072 0.00000 -0.01460 -0.01480 1.05382 A44 1.71502 -0.00087 0.00000 -0.01761 -0.01780 1.69722 A45 1.93906 -0.00011 0.00000 -0.00693 -0.00708 1.93198 A46 0.99735 -0.00096 0.00000 -0.02214 -0.02211 0.97524 A47 1.94304 -0.00144 0.00000 -0.03273 -0.03295 1.91010 A48 1.52975 0.00023 0.00000 -0.00166 -0.00146 1.52829 A49 1.93585 -0.00115 0.00000 -0.02957 -0.02973 1.90612 A50 1.49937 0.00031 0.00000 0.00278 0.00281 1.50218 A51 2.10982 -0.00047 0.00000 -0.00569 -0.00644 2.10337 A52 2.07636 0.00006 0.00000 -0.00183 -0.00202 2.07434 A53 2.07615 0.00009 0.00000 -0.00212 -0.00234 2.07381 A54 1.71295 0.00099 0.00000 0.02333 0.02341 1.73636 A55 0.76987 -0.00023 0.00000 -0.00359 -0.00374 0.76613 A56 2.09204 0.00052 0.00000 0.02358 0.02356 2.11560 A57 1.48666 0.00056 0.00000 0.01245 0.01259 1.49925 A58 2.15326 0.00092 0.00000 0.02426 0.02436 2.17762 A59 1.40501 0.00073 0.00000 0.02324 0.02342 1.42844 A60 1.47455 0.00024 0.00000 0.01334 0.01346 1.48800 A61 2.09191 -0.00024 0.00000 -0.00877 -0.01002 2.08188 A62 2.10129 -0.00011 0.00000 -0.00630 -0.00699 2.09431 A63 2.02105 -0.00047 0.00000 -0.01057 -0.01109 2.00996 A64 1.37503 -0.00079 0.00000 -0.03765 -0.03780 1.33723 A65 1.36714 -0.00057 0.00000 -0.02781 -0.02798 1.33916 D1 -3.09624 -0.00010 0.00000 -0.00709 -0.00687 -3.10311 D2 -0.16917 -0.00169 0.00000 -0.05648 -0.05625 -0.22542 D3 -1.89384 -0.00127 0.00000 -0.03525 -0.03515 -1.92899 D4 0.40238 0.00326 0.00000 0.09329 0.09294 0.49532 D5 -2.95373 0.00168 0.00000 0.04390 0.04356 -2.91017 D6 1.60478 0.00209 0.00000 0.06513 0.06466 1.66944 D7 -1.24846 0.00101 0.00000 0.02594 0.02585 -1.22262 D8 1.67861 -0.00058 0.00000 -0.02346 -0.02353 1.65508 D9 -0.04606 -0.00017 0.00000 -0.00222 -0.00243 -0.04849 D10 -0.81241 0.00088 0.00000 0.02199 0.02192 -0.79049 D11 2.11466 -0.00071 0.00000 -0.02741 -0.02746 2.08720 D12 0.38999 -0.00029 0.00000 -0.00617 -0.00636 0.38363 D13 -1.22209 0.00082 0.00000 0.02434 0.02440 -1.19769 D14 1.70498 -0.00077 0.00000 -0.02506 -0.02498 1.68001 D15 -0.01969 -0.00036 0.00000 -0.00382 -0.00388 -0.02357 D16 0.88221 -0.00022 0.00000 -0.00756 -0.00763 0.87459 D17 -0.04081 0.00028 0.00000 0.00817 0.00823 -0.03258 D18 2.14920 -0.00017 0.00000 -0.00760 -0.00754 2.14165 D19 3.03088 0.00018 0.00000 0.00057 0.00019 3.03107 D20 2.10786 0.00068 0.00000 0.01631 0.01605 2.12390 D21 -1.98532 0.00023 0.00000 0.00053 0.00028 -1.98505 D22 -2.69237 -0.00036 0.00000 -0.00545 -0.00550 -2.69787 D23 2.66779 0.00015 0.00000 0.01029 0.01036 2.67814 D24 -1.42539 -0.00030 0.00000 -0.00549 -0.00541 -1.43081 D25 2.54114 -0.00001 0.00000 0.00258 0.00254 2.54368 D26 1.61812 0.00049 0.00000 0.01832 0.01840 1.63651 D27 -2.47506 0.00004 0.00000 0.00255 0.00263 -2.47244 D28 -0.40600 -0.00269 0.00000 -0.08172 -0.08156 -0.48756 D29 -3.12865 -0.00029 0.00000 -0.01028 -0.01042 -3.13907 D30 1.27918 -0.00117 0.00000 -0.02933 -0.02929 1.24988 D31 1.28977 -0.00102 0.00000 -0.03249 -0.03260 1.25717 D32 2.94942 -0.00111 0.00000 -0.03229 -0.03212 2.91731 D33 0.22677 0.00129 0.00000 0.03915 0.03903 0.26580 D34 -1.64858 0.00041 0.00000 0.02010 0.02015 -1.62843 D35 -1.63799 0.00056 0.00000 0.01694 0.01684 -1.62114 D36 -1.56294 -0.00172 0.00000 -0.06325 -0.06280 -1.62574 D37 1.99759 0.00068 0.00000 0.00818 0.00835 2.00594 D38 0.12224 -0.00020 0.00000 -0.01086 -0.01053 0.11171 D39 0.13283 -0.00005 0.00000 -0.01402 -0.01384 0.11900 D40 1.04657 0.00063 0.00000 0.02737 0.02707 1.07364 D41 -3.12691 0.00054 0.00000 0.01553 0.01564 -3.11126 D42 1.62473 0.00046 0.00000 0.01599 0.01596 1.64070 D43 -1.12429 -0.00018 0.00000 -0.01079 -0.01064 -1.13493 D44 3.05877 -0.00022 0.00000 -0.00194 -0.00190 3.05687 D45 -1.63381 -0.00017 0.00000 -0.01022 -0.01004 -1.64385 D46 1.27068 0.00183 0.00000 0.04921 0.04873 1.31940 D47 -2.26995 -0.00039 0.00000 -0.01806 -0.01809 -2.28803 D48 -0.51860 0.00037 0.00000 0.00181 0.00149 -0.51710 D49 -0.88458 0.00045 0.00000 0.01087 0.01048 -0.87410 D50 -1.02034 -0.00001 0.00000 0.00980 0.00990 -1.01044 D51 2.01402 0.00040 0.00000 0.00634 0.00648 2.02050 D52 -1.14804 -0.00057 0.00000 -0.01725 -0.01730 -1.16534 D53 -1.61874 -0.00036 0.00000 -0.01460 -0.01437 -1.63311 D54 -1.10107 -0.00046 0.00000 -0.01721 -0.01707 -1.11814 D55 3.09642 -0.00050 0.00000 -0.01238 -0.01225 3.08416 D56 -0.03165 -0.00028 0.00000 -0.00136 -0.00152 -0.03317 D57 -1.25762 0.00109 0.00000 0.03378 0.03371 -1.22390 D58 1.66369 -0.00057 0.00000 -0.01669 -0.01676 1.64693 D59 -1.86603 -0.00146 0.00000 -0.04402 -0.04378 -1.90981 D60 -3.09199 -0.00010 0.00000 -0.00888 -0.00855 -3.10055 D61 -0.17068 -0.00175 0.00000 -0.05935 -0.05903 -0.22971 D62 1.60720 0.00172 0.00000 0.06373 0.06330 1.67050 D63 0.38124 0.00309 0.00000 0.09888 0.09853 0.47977 D64 -2.98063 0.00143 0.00000 0.04840 0.04805 -2.93258 D65 0.88265 -0.00051 0.00000 -0.01367 -0.01291 0.86974 D66 0.56202 -0.00037 0.00000 -0.00518 -0.00502 0.55700 D67 -1.25875 -0.00173 0.00000 -0.05478 -0.05401 -1.31275 D68 2.19943 0.00130 0.00000 0.04775 0.04770 2.24713 D69 0.48257 -0.00042 0.00000 -0.01149 -0.01156 0.47101 D70 0.49770 -0.00030 0.00000 -0.01521 -0.01546 0.48224 D71 -1.22393 -0.00176 0.00000 -0.05713 -0.05709 -1.28102 D72 2.32424 0.00066 0.00000 0.01747 0.01725 2.34149 D73 0.12993 -0.00029 0.00000 -0.01279 -0.01235 0.11758 D74 0.14506 -0.00016 0.00000 -0.01651 -0.01625 0.12881 D75 -1.57657 -0.00162 0.00000 -0.05843 -0.05788 -1.63446 D76 1.97160 0.00080 0.00000 0.01617 0.01646 1.98806 D77 1.31402 -0.00137 0.00000 -0.03962 -0.03958 1.27444 D78 1.32915 -0.00124 0.00000 -0.04333 -0.04348 1.28567 D79 -0.39248 -0.00270 0.00000 -0.08526 -0.08511 -0.47759 D80 -3.12749 -0.00028 0.00000 -0.01065 -0.01077 -3.13826 D81 -1.60731 0.00029 0.00000 0.01082 0.01084 -1.59648 D82 -1.59218 0.00041 0.00000 0.00710 0.00693 -1.58525 D83 2.96937 -0.00104 0.00000 -0.03482 -0.03470 2.93467 D84 0.23436 0.00138 0.00000 0.03978 0.03965 0.27400 D85 -0.51240 0.00029 0.00000 -0.00084 -0.00098 -0.51337 D86 -0.87340 0.00036 0.00000 0.00637 0.00618 -0.86722 D87 1.27623 0.00181 0.00000 0.04653 0.04622 1.32245 D88 -2.25395 -0.00042 0.00000 -0.02383 -0.02374 -2.27769 Item Value Threshold Converged? Maximum Force 0.004734 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.095501 0.001800 NO RMS Displacement 0.013746 0.001200 NO Predicted change in Energy=-5.113889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951479 -0.467133 -0.001965 2 6 0 -1.623487 -1.659259 -0.618824 3 6 0 -1.814448 -2.866408 0.036257 4 1 0 -1.833930 0.461680 -0.528812 5 1 0 -1.913415 -0.396624 1.065494 6 1 0 -1.454399 -1.667715 -1.680414 7 1 0 -1.776967 -2.896229 1.106628 8 1 0 -1.554283 -3.788996 -0.450404 9 6 0 -3.984294 -0.580505 0.017242 10 6 0 -4.159096 -1.798140 0.645145 11 6 0 -3.849859 -2.978891 -0.010888 12 1 0 -4.189682 0.333567 0.542988 13 1 0 -4.042549 -0.518895 -1.049858 14 1 0 -4.292206 -1.817406 1.711796 15 1 0 -3.903080 -3.013615 -1.080395 16 1 0 -3.992014 -3.921873 0.484532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381759 0.000000 3 C 2.403488 1.386653 0.000000 4 H 1.074281 2.133254 3.375774 0.000000 5 H 1.070463 2.124908 2.677490 1.812407 0.000000 6 H 2.122658 1.075005 2.124491 2.450419 3.060455 7 H 2.675807 2.128576 1.071442 3.735434 2.503664 8 H 3.375445 2.137506 1.075032 4.260586 3.732976 9 C 2.036065 2.672396 3.151816 2.451202 2.328344 10 C 2.657801 2.836586 2.647511 3.448385 2.680303 11 C 3.148469 2.658524 2.039062 4.021162 3.402428 12 H 2.438780 3.450582 4.017256 2.591281 2.446954 13 H 2.339515 2.708889 3.413927 2.472046 3.003810 14 H 3.199877 3.546668 3.169718 4.032080 2.845166 15 H 3.384719 2.691444 2.372965 4.082070 3.925843 16 H 4.041743 3.456405 2.461046 4.989963 4.133457 6 7 8 9 10 6 H 0.000000 7 H 3.062826 0.000000 8 H 2.454126 1.808582 0.000000 9 C 3.234878 3.379591 4.051921 0.000000 10 C 3.569401 2.663326 3.456702 1.381106 0.000000 11 C 3.200739 2.356386 2.473685 2.402316 1.385706 12 H 4.053445 4.070684 4.992763 1.074300 2.134372 13 H 2.901018 3.928742 4.152634 1.070464 2.126755 14 H 4.425228 2.802947 4.007305 2.120435 1.075096 15 H 2.857884 3.052410 2.552440 2.670474 2.126127 16 H 4.025880 2.519004 2.614248 3.373894 2.136341 11 12 13 14 15 11 C 0.000000 12 H 3.375594 0.000000 13 H 2.677344 1.812594 0.000000 14 H 2.124231 2.450164 3.061893 0.000000 15 H 1.071394 3.731104 2.498802 3.062461 0.000000 16 H 1.074645 4.260429 3.733251 2.454602 1.811585 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 -0.962269 1.219085 -0.250073 2 6 0 -1.393727 0.019191 0.282238 3 6 0 -0.997332 -1.183938 -0.281817 4 1 0 -1.244734 2.146124 0.213491 5 1 0 -0.727973 1.280690 -1.292762 6 1 0 -1.828869 0.011356 1.265206 7 1 0 -0.758067 -1.222580 -1.325487 8 1 0 -1.339731 -2.112725 0.137482 9 6 0 1.010282 1.186072 0.253428 10 6 0 1.384485 -0.027987 -0.288316 11 6 0 0.960685 -1.215505 0.286467 12 1 0 1.310101 2.103914 -0.217523 13 1 0 0.790762 1.257276 1.298719 14 1 0 1.787183 -0.049309 -1.284916 15 1 0 0.739199 -1.240739 1.334414 16 1 0 1.259377 -2.155511 -0.140186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105628 4.0743904 2.4998931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6626063929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616405061 A.U. after 12 cycles Convg = 0.5996D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005063284 -0.000455372 -0.000067557 2 6 0.013570981 0.000158956 0.002898450 3 6 -0.007978895 -0.000565469 -0.001576912 4 1 0.002311868 0.000496579 0.000683479 5 1 0.007369271 0.001801679 0.001057281 6 1 -0.001197575 -0.000014013 -0.000318822 7 1 0.006194844 -0.000502240 0.000750074 8 1 0.000750746 0.000194859 0.000078509 9 6 0.007063170 0.000515857 0.000256469 10 6 -0.015458861 -0.000900738 -0.002968585 11 6 0.008898449 0.000512570 0.001847602 12 1 -0.002957921 -0.000029309 -0.000639811 13 1 -0.007351690 0.000571800 -0.001067280 14 1 0.000553949 -0.000096325 0.000191958 15 1 -0.005420815 -0.001521828 -0.000732447 16 1 -0.001284237 -0.000167008 -0.000392408 ------------------------------------------------------------------- Cartesian Forces: Max 0.015458861 RMS 0.004261633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002892406 RMS 0.000665588 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02999 0.00430 0.00585 0.00792 0.01048 Eigenvalues --- 0.01100 0.01176 0.01288 0.01348 0.01373 Eigenvalues --- 0.01430 0.01541 0.01574 0.01807 0.01898 Eigenvalues --- 0.02135 0.02517 0.03163 0.03672 0.04028 Eigenvalues --- 0.05005 0.05339 0.05411 0.06747 0.07056 Eigenvalues --- 0.07810 0.08289 0.09522 0.22768 0.23140 Eigenvalues --- 0.24508 0.27878 0.29022 0.29606 0.31372 Eigenvalues --- 0.31915 0.33529 0.34788 0.36310 0.38748 Eigenvalues --- 0.39139 0.39311 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32789 -0.29240 -0.19506 -0.19062 0.19026 R17 D1 D68 D61 D2 1 0.18950 0.13981 -0.13537 0.13033 0.12993 RFO step: Lambda0=4.263232817D-06 Lambda=-4.39322741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.01380917 RMS(Int)= 0.00050551 Iteration 2 RMS(Cart)= 0.00032513 RMS(Int)= 0.00038431 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00038431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61115 0.00090 0.00000 0.00911 0.00872 2.61987 R2 2.03010 0.00003 0.00000 0.00204 0.00213 2.03222 R3 2.02288 -0.00020 0.00000 0.00456 0.00508 2.02796 R4 3.84760 0.00018 0.00000 -0.01816 -0.01818 3.82942 R5 5.02252 0.00118 0.00000 0.02708 0.02692 5.04944 R6 4.60863 0.00093 0.00000 0.03006 0.02999 4.63862 R7 4.42104 0.00158 0.00000 0.07012 0.07014 4.49119 R8 2.62039 0.00037 0.00000 0.00284 0.00275 2.62314 R9 2.03147 0.00013 0.00000 0.00067 0.00067 2.03213 R10 5.11906 0.00249 0.00000 0.09699 0.09713 5.21619 R11 5.08609 0.00182 0.00000 0.08640 0.08651 5.17260 R12 2.02473 0.00017 0.00000 0.00293 0.00312 2.02785 R13 2.03152 0.00000 0.00000 0.00096 0.00107 2.03259 R14 3.85327 -0.00035 0.00000 -0.02670 -0.02679 3.82648 R15 4.48425 0.00058 0.00000 0.02674 0.02684 4.51110 R16 4.65070 0.00010 0.00000 -0.00511 -0.00515 4.64556 R17 4.63210 0.00082 0.00000 0.01703 0.01690 4.64900 R18 4.39993 0.00188 0.00000 0.08019 0.07991 4.47984 R19 5.06504 0.00289 0.00000 0.12613 0.12629 5.19133 R20 5.03296 0.00240 0.00000 0.11315 0.11319 5.14615 R21 4.45292 0.00086 0.00000 0.04303 0.04305 4.49597 R22 4.67459 -0.00007 0.00000 -0.01902 -0.01913 4.65546 R23 2.60991 0.00049 0.00000 0.00993 0.00988 2.61979 R24 2.03013 -0.00008 0.00000 0.00188 0.00209 2.03223 R25 2.02288 0.00000 0.00000 0.00439 0.00477 2.02766 R26 2.61860 0.00065 0.00000 0.00368 0.00332 2.62192 R27 2.03164 0.00012 0.00000 0.00056 0.00056 2.03220 R28 2.02464 0.00015 0.00000 0.00302 0.00308 2.02772 R29 2.03079 0.00009 0.00000 0.00126 0.00130 2.03209 A1 2.09558 -0.00018 0.00000 -0.01028 -0.01084 2.08474 A2 2.08698 -0.00020 0.00000 -0.00885 -0.01040 2.07658 A3 1.76518 0.00028 0.00000 0.01036 0.01032 1.77550 A4 1.44426 0.00032 0.00000 0.01093 0.01106 1.45532 A5 2.21538 0.00013 0.00000 0.00570 0.00557 2.22095 A6 2.01330 -0.00036 0.00000 -0.01696 -0.01851 1.99479 A7 2.26956 0.00032 0.00000 0.01639 0.01631 2.28587 A8 1.49687 0.00037 0.00000 0.02060 0.02089 1.51776 A9 1.46788 0.00051 0.00000 0.02080 0.02107 1.48895 A10 1.35736 0.00105 0.00000 0.04990 0.05028 1.40764 A11 2.07133 0.00083 0.00000 0.04457 0.04448 2.11581 A12 0.86020 -0.00016 0.00000 -0.00619 -0.00647 0.85373 A13 0.87051 -0.00023 0.00000 -0.00844 -0.00880 0.86171 A14 0.77711 -0.00030 0.00000 -0.01140 -0.01165 0.76546 A15 2.10306 -0.00025 0.00000 -0.00238 -0.00304 2.10002 A16 2.07714 0.00002 0.00000 -0.00622 -0.00654 2.07060 A17 1.88563 -0.00047 0.00000 -0.01594 -0.01614 1.86949 A18 2.07298 0.00001 0.00000 -0.00403 -0.00444 2.06853 A19 1.89512 -0.00061 0.00000 -0.02203 -0.02238 1.87274 A20 1.55744 -0.00002 0.00000 -0.01877 -0.01868 1.53876 A21 1.53069 -0.00001 0.00000 -0.01120 -0.01119 1.51951 A22 0.96209 -0.00025 0.00000 -0.00972 -0.00988 0.95221 A23 2.08445 -0.00025 0.00000 -0.00897 -0.01020 2.07424 A24 2.09429 -0.00010 0.00000 -0.00810 -0.00832 2.08598 A25 1.74626 0.00046 0.00000 0.01870 0.01873 1.76499 A26 2.19106 0.00045 0.00000 0.01873 0.01867 2.20974 A27 2.00412 -0.00022 0.00000 -0.01045 -0.01095 1.99317 A28 2.09343 0.00057 0.00000 0.03330 0.03327 2.12670 A29 1.40712 0.00060 0.00000 0.02773 0.02804 1.43516 A30 1.51752 0.00014 0.00000 -0.00429 -0.00418 1.51333 A31 1.49927 0.00010 0.00000 0.00851 0.00858 1.50785 A32 0.76745 -0.00009 0.00000 -0.00418 -0.00432 0.76313 A33 1.35322 -0.00050 0.00000 -0.03902 -0.03922 1.31400 A34 0.77625 -0.00036 0.00000 -0.01100 -0.01127 0.76498 A35 2.19834 0.00025 0.00000 0.01555 0.01551 2.21386 A36 1.48567 0.00044 0.00000 0.02675 0.02709 1.51277 A37 1.37066 0.00085 0.00000 0.04437 0.04483 1.41549 A38 1.45304 0.00063 0.00000 0.02801 0.02836 1.48140 A39 2.08594 0.00052 0.00000 0.03815 0.03815 2.12409 A40 2.09839 -0.00017 0.00000 -0.01229 -0.01363 2.08476 A41 2.09101 -0.00026 0.00000 -0.01130 -0.01307 2.07794 A42 2.01360 -0.00027 0.00000 -0.01554 -0.01721 1.99639 A43 1.05382 -0.00027 0.00000 -0.01178 -0.01197 1.04185 A44 1.69722 -0.00043 0.00000 -0.01472 -0.01496 1.68227 A45 1.93198 -0.00011 0.00000 -0.01056 -0.01076 1.92122 A46 0.97524 -0.00036 0.00000 -0.01630 -0.01629 0.95895 A47 1.91010 -0.00077 0.00000 -0.02948 -0.02972 1.88037 A48 1.52829 0.00010 0.00000 -0.00476 -0.00462 1.52367 A49 1.90612 -0.00057 0.00000 -0.02740 -0.02753 1.87859 A50 1.50218 0.00015 0.00000 0.00230 0.00227 1.50445 A51 2.10337 -0.00020 0.00000 -0.00318 -0.00403 2.09934 A52 2.07434 -0.00002 0.00000 -0.00442 -0.00466 2.06969 A53 2.07381 -0.00003 0.00000 -0.00496 -0.00519 2.06863 A54 1.73636 0.00056 0.00000 0.02381 0.02383 1.76019 A55 0.76613 -0.00008 0.00000 -0.00323 -0.00341 0.76272 A56 2.11560 0.00039 0.00000 0.02225 0.02210 2.13770 A57 1.49925 0.00027 0.00000 0.00573 0.00596 1.50521 A58 2.17762 0.00055 0.00000 0.02591 0.02590 2.20352 A59 1.42844 0.00042 0.00000 0.01698 0.01721 1.44564 A60 1.48800 0.00016 0.00000 0.01506 0.01519 1.50320 A61 2.08188 -0.00021 0.00000 -0.00732 -0.00852 2.07336 A62 2.09431 -0.00006 0.00000 -0.00859 -0.00918 2.08512 A63 2.00996 -0.00031 0.00000 -0.01336 -0.01384 1.99613 A64 1.33723 -0.00050 0.00000 -0.03982 -0.03991 1.29732 A65 1.33916 -0.00042 0.00000 -0.03210 -0.03220 1.30696 D1 -3.10311 -0.00001 0.00000 -0.00355 -0.00329 -3.10640 D2 -0.22542 -0.00100 0.00000 -0.05863 -0.05836 -0.28378 D3 -1.92899 -0.00072 0.00000 -0.03294 -0.03280 -1.96179 D4 0.49532 0.00190 0.00000 0.08977 0.08949 0.58481 D5 -2.91017 0.00091 0.00000 0.03469 0.03442 -2.87575 D6 1.66944 0.00119 0.00000 0.06038 0.05998 1.72942 D7 -1.22262 0.00057 0.00000 0.02301 0.02291 -1.19971 D8 1.65508 -0.00042 0.00000 -0.03208 -0.03216 1.62292 D9 -0.04849 -0.00014 0.00000 -0.00638 -0.00660 -0.05510 D10 -0.79049 0.00052 0.00000 0.01991 0.01985 -0.77065 D11 2.08720 -0.00047 0.00000 -0.03518 -0.03522 2.05198 D12 0.38363 -0.00019 0.00000 -0.00948 -0.00966 0.37396 D13 -1.19769 0.00048 0.00000 0.02263 0.02268 -1.17501 D14 1.68001 -0.00051 0.00000 -0.03245 -0.03239 1.64762 D15 -0.02357 -0.00023 0.00000 -0.00676 -0.00683 -0.03040 D16 0.87459 -0.00021 0.00000 -0.01021 -0.01028 0.86431 D17 -0.03258 0.00022 0.00000 0.01163 0.01165 -0.02093 D18 2.14165 -0.00010 0.00000 -0.00648 -0.00642 2.13523 D19 3.03107 -0.00003 0.00000 -0.00753 -0.00791 3.02316 D20 2.12390 0.00040 0.00000 0.01431 0.01402 2.13792 D21 -1.98505 0.00008 0.00000 -0.00380 -0.00406 -1.98910 D22 -2.69787 -0.00027 0.00000 -0.00779 -0.00789 -2.70577 D23 2.67814 0.00015 0.00000 0.01405 0.01403 2.69218 D24 -1.43081 -0.00016 0.00000 -0.00406 -0.00404 -1.43484 D25 2.54368 -0.00004 0.00000 0.00101 0.00098 2.54466 D26 1.63651 0.00039 0.00000 0.02286 0.02290 1.65942 D27 -2.47244 0.00007 0.00000 0.00475 0.00483 -2.46760 D28 -0.48756 -0.00159 0.00000 -0.08286 -0.08279 -0.57035 D29 -3.13907 -0.00021 0.00000 -0.01718 -0.01738 3.12673 D30 1.24988 -0.00065 0.00000 -0.02996 -0.02992 1.21996 D31 1.25717 -0.00063 0.00000 -0.03799 -0.03813 1.21904 D32 2.91731 -0.00061 0.00000 -0.02758 -0.02747 2.88984 D33 0.26580 0.00078 0.00000 0.03810 0.03794 0.30374 D34 -1.62843 0.00033 0.00000 0.02532 0.02540 -1.60303 D35 -1.62114 0.00035 0.00000 0.01729 0.01719 -1.60395 D36 -1.62574 -0.00101 0.00000 -0.06579 -0.06538 -1.69112 D37 2.00594 0.00038 0.00000 -0.00011 0.00003 2.00597 D38 0.11171 -0.00007 0.00000 -0.01290 -0.01251 0.09920 D39 0.11900 -0.00005 0.00000 -0.02092 -0.02072 0.09827 D40 1.07364 0.00042 0.00000 0.02623 0.02588 1.09952 D41 -3.11126 0.00030 0.00000 0.01078 0.01087 -3.10039 D42 1.64070 0.00030 0.00000 0.01148 0.01146 1.65215 D43 -1.13493 -0.00010 0.00000 -0.00403 -0.00390 -1.13882 D44 3.05687 -0.00005 0.00000 0.00876 0.00883 3.06570 D45 -1.64385 -0.00006 0.00000 -0.00586 -0.00567 -1.64952 D46 1.31940 0.00094 0.00000 0.04545 0.04499 1.36440 D47 -2.28803 -0.00035 0.00000 -0.01636 -0.01638 -2.30441 D48 -0.51710 0.00002 0.00000 -0.00943 -0.00996 -0.52707 D49 -0.87410 0.00011 0.00000 0.00946 0.00917 -0.86493 D50 -1.01044 0.00014 0.00000 0.01712 0.01716 -0.99328 D51 2.02050 0.00014 0.00000 0.00248 0.00257 2.02307 D52 -1.16534 -0.00040 0.00000 -0.01505 -0.01513 -1.18047 D53 -1.63311 -0.00021 0.00000 -0.01128 -0.01107 -1.64417 D54 -1.11814 -0.00030 0.00000 -0.01210 -0.01201 -1.13015 D55 3.08416 -0.00026 0.00000 -0.00503 -0.00489 3.07927 D56 -0.03317 -0.00018 0.00000 -0.00286 -0.00306 -0.03623 D57 -1.22390 0.00068 0.00000 0.03525 0.03516 -1.18874 D58 1.64693 -0.00034 0.00000 -0.01812 -0.01824 1.62869 D59 -1.90981 -0.00088 0.00000 -0.04428 -0.04394 -1.95375 D60 -3.10055 -0.00002 0.00000 -0.00617 -0.00571 -3.10626 D61 -0.22971 -0.00105 0.00000 -0.05954 -0.05912 -0.28883 D62 1.67050 0.00098 0.00000 0.06096 0.06053 1.73103 D63 0.47977 0.00184 0.00000 0.09907 0.09875 0.57852 D64 -2.93258 0.00082 0.00000 0.04569 0.04534 -2.88723 D65 0.86974 -0.00019 0.00000 -0.01053 -0.00976 0.85997 D66 0.55700 -0.00008 0.00000 0.00130 0.00161 0.55861 D67 -1.31275 -0.00092 0.00000 -0.05160 -0.05079 -1.36355 D68 2.24713 0.00083 0.00000 0.04800 0.04780 2.29493 D69 0.47101 -0.00024 0.00000 -0.01492 -0.01497 0.45604 D70 0.48224 -0.00026 0.00000 -0.02430 -0.02463 0.45761 D71 -1.28102 -0.00106 0.00000 -0.06053 -0.06056 -1.34158 D72 2.34149 0.00037 0.00000 0.01096 0.01068 2.35217 D73 0.11758 -0.00014 0.00000 -0.01544 -0.01496 0.10262 D74 0.12881 -0.00016 0.00000 -0.02482 -0.02461 0.10419 D75 -1.63446 -0.00097 0.00000 -0.06105 -0.06055 -1.69500 D76 1.98806 0.00047 0.00000 0.01044 0.01069 1.99875 D77 1.27444 -0.00081 0.00000 -0.04285 -0.04281 1.23163 D78 1.28567 -0.00083 0.00000 -0.05222 -0.05247 1.23320 D79 -0.47759 -0.00164 0.00000 -0.08846 -0.08840 -0.56600 D80 -3.13826 -0.00021 0.00000 -0.01696 -0.01716 3.12776 D81 -1.59648 0.00021 0.00000 0.01043 0.01048 -1.58599 D82 -1.58525 0.00019 0.00000 0.00105 0.00082 -1.58443 D83 2.93467 -0.00061 0.00000 -0.03518 -0.03511 2.89957 D84 0.27400 0.00082 0.00000 0.03631 0.03613 0.31014 D85 -0.51337 0.00001 0.00000 -0.01213 -0.01237 -0.52574 D86 -0.86722 0.00010 0.00000 0.00492 0.00485 -0.86236 D87 1.32245 0.00095 0.00000 0.04351 0.04324 1.36569 D88 -2.27769 -0.00035 0.00000 -0.02348 -0.02335 -2.30105 Item Value Threshold Converged? Maximum Force 0.002892 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.088540 0.001800 NO RMS Displacement 0.013855 0.001200 NO Predicted change in Energy=-2.568497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953302 -0.465273 0.006549 2 6 0 -1.605327 -1.657395 -0.609724 3 6 0 -1.819952 -2.868075 0.034503 4 1 0 -1.811004 0.462465 -0.518384 5 1 0 -1.866562 -0.386760 1.073301 6 1 0 -1.453643 -1.662118 -1.674320 7 1 0 -1.739021 -2.906991 1.103830 8 1 0 -1.557800 -3.785931 -0.461211 9 6 0 -3.976577 -0.578496 0.009832 10 6 0 -4.181941 -1.798720 0.634974 11 6 0 -3.841290 -2.980228 -0.007716 12 1 0 -4.214977 0.330333 0.532995 13 1 0 -4.078357 -0.515576 -1.056465 14 1 0 -4.314339 -1.814313 1.702073 15 1 0 -3.926758 -3.030639 -1.076140 16 1 0 -3.994338 -3.918725 0.494425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386374 0.000000 3 C 2.406662 1.388107 0.000000 4 H 1.075407 2.131772 3.376131 0.000000 5 H 1.073149 2.124931 2.690390 1.804919 0.000000 6 H 2.123068 1.075358 2.123344 2.444944 3.057199 7 H 2.685504 2.125002 1.073091 3.740320 2.523642 8 H 3.376683 2.134240 1.075600 4.256318 3.742248 9 C 2.026444 2.677816 3.145443 2.460147 2.370632 10 C 2.672047 2.864993 2.661405 3.473404 2.747134 11 C 3.144790 2.666802 2.024887 4.029265 3.434273 12 H 2.454651 3.473779 4.026717 2.627156 2.514201 13 H 2.376634 2.760290 3.438729 2.527249 3.073196 14 H 3.204561 3.564796 3.180121 4.047324 2.902564 15 H 3.412894 2.737221 2.387171 4.121805 3.981784 16 H 4.041063 3.469890 2.458322 4.998756 4.163810 6 7 8 9 10 6 H 0.000000 7 H 3.057657 0.000000 8 H 2.448073 1.804086 0.000000 9 C 3.221150 3.409602 4.044750 0.000000 10 C 3.577025 2.723225 3.469400 1.386335 0.000000 11 C 3.196223 2.379167 2.463563 2.405603 1.387463 12 H 4.057964 4.115396 4.999266 1.075408 2.131750 13 H 2.930090 3.982240 4.171661 1.072990 2.125595 14 H 4.427954 2.860788 4.020644 2.122500 1.075394 15 H 2.889111 3.090915 2.561360 2.682317 2.123829 16 H 4.031236 2.545867 2.620609 3.375245 2.132925 11 12 13 14 15 11 C 0.000000 12 H 3.375177 0.000000 13 H 2.688974 1.805716 0.000000 14 H 2.122854 2.444611 3.058093 0.000000 15 H 1.073022 3.737448 2.519704 3.057472 0.000000 16 H 1.075336 4.254957 3.740821 2.447317 1.805531 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 -0.978668 1.205997 -0.249133 2 6 0 -1.406457 -0.001620 0.280671 3 6 0 -0.975968 -1.200567 -0.270733 4 1 0 -1.294874 2.126029 0.209185 5 1 0 -0.801642 1.276867 -1.305205 6 1 0 -1.817397 -0.011755 1.274361 7 1 0 -0.786587 -1.246644 -1.325975 8 1 0 -1.305033 -2.129983 0.159170 9 6 0 0.985059 1.202738 0.251104 10 6 0 1.402344 -0.006192 -0.283954 11 6 0 0.974526 -1.202742 0.273084 12 1 0 1.298437 2.121779 -0.211130 13 1 0 0.815351 1.273907 1.308195 14 1 0 1.796306 -0.017397 -1.284525 15 1 0 0.794394 -1.245616 1.330009 16 1 0 1.296027 -2.132874 -0.160320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6055688 4.0468558 2.4846180 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1495596918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618938152 A.U. after 12 cycles Convg = 0.3798D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001503659 0.000162385 0.000527410 2 6 0.004893428 0.000144596 0.000947857 3 6 -0.002714975 -0.000353442 -0.000472491 4 1 0.000505359 0.000107773 0.000092954 5 1 0.002267558 0.000686996 0.000168923 6 1 -0.000580950 0.000002300 -0.000196896 7 1 0.002194075 -0.000553465 0.000313031 8 1 0.000104998 0.000112948 -0.000150274 9 6 0.002085326 0.000317287 0.000087145 10 6 -0.005461815 0.000167051 -0.001275900 11 6 0.003084055 -0.000106947 0.000716273 12 1 -0.000720450 0.000029799 -0.000231858 13 1 -0.002248362 0.000363943 -0.000269279 14 1 0.000175192 0.000018219 0.000128407 15 1 -0.001817253 -0.000950284 -0.000354804 16 1 -0.000262527 -0.000149159 -0.000030498 ------------------------------------------------------------------- Cartesian Forces: Max 0.005461815 RMS 0.001464819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001100944 RMS 0.000241901 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02977 0.00426 0.00584 0.00795 0.01042 Eigenvalues --- 0.01117 0.01176 0.01244 0.01344 0.01373 Eigenvalues --- 0.01423 0.01552 0.01576 0.01826 0.01890 Eigenvalues --- 0.02142 0.02496 0.03148 0.03619 0.03998 Eigenvalues --- 0.04900 0.05269 0.05356 0.06615 0.06924 Eigenvalues --- 0.07660 0.08132 0.09345 0.22646 0.22962 Eigenvalues --- 0.24419 0.27639 0.28822 0.29476 0.31270 Eigenvalues --- 0.31800 0.33428 0.34665 0.36184 0.38624 Eigenvalues --- 0.39130 0.39250 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32877 -0.29519 -0.19571 -0.19176 0.19160 R17 D1 D68 R5 D60 1 0.19041 0.13743 -0.13541 0.12769 0.12618 RFO step: Lambda0=2.497367827D-06 Lambda=-6.94785926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00921180 RMS(Int)= 0.00014831 Iteration 2 RMS(Cart)= 0.00009031 RMS(Int)= 0.00010081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61987 0.00060 0.00000 0.00590 0.00587 2.62573 R2 2.03222 0.00004 0.00000 0.00107 0.00108 2.03330 R3 2.02796 -0.00017 0.00000 0.00264 0.00278 2.03074 R4 3.82942 0.00006 0.00000 -0.00928 -0.00925 3.82018 R5 5.04944 0.00047 0.00000 0.01157 0.01151 5.06095 R6 4.63862 0.00021 0.00000 0.00950 0.00955 4.64817 R7 4.49119 0.00046 0.00000 0.03178 0.03179 4.52298 R8 2.62314 0.00040 0.00000 0.00198 0.00213 2.62527 R9 2.03213 0.00011 0.00000 0.00071 0.00071 2.03284 R10 5.21619 0.00094 0.00000 0.04229 0.04229 5.25848 R11 5.17260 0.00082 0.00000 0.05672 0.05662 5.22922 R12 2.02785 0.00015 0.00000 0.00151 0.00161 2.02946 R13 2.03259 0.00004 0.00000 0.00049 0.00060 2.03318 R14 3.82648 -0.00019 0.00000 -0.01039 -0.01046 3.81602 R15 4.51110 0.00017 0.00000 0.01066 0.01072 4.52182 R16 4.64556 -0.00003 0.00000 -0.00351 -0.00352 4.64204 R17 4.64900 0.00018 0.00000 0.00036 0.00037 4.64937 R18 4.47984 0.00053 0.00000 0.03989 0.03983 4.51967 R19 5.19133 0.00101 0.00000 0.06122 0.06120 5.25253 R20 5.14615 0.00110 0.00000 0.07762 0.07747 5.22362 R21 4.49597 0.00028 0.00000 0.02307 0.02311 4.51908 R22 4.65546 -0.00012 0.00000 -0.01312 -0.01315 4.64230 R23 2.61979 0.00032 0.00000 0.00604 0.00607 2.62586 R24 2.03223 0.00000 0.00000 0.00100 0.00103 2.03326 R25 2.02766 -0.00002 0.00000 0.00252 0.00260 2.03025 R26 2.62192 0.00071 0.00000 0.00287 0.00289 2.62481 R27 2.03220 0.00011 0.00000 0.00069 0.00069 2.03289 R28 2.02772 0.00014 0.00000 0.00180 0.00186 2.02957 R29 2.03209 0.00014 0.00000 0.00082 0.00089 2.03298 A1 2.08474 -0.00006 0.00000 -0.00694 -0.00699 2.07775 A2 2.07658 -0.00006 0.00000 -0.00220 -0.00251 2.07407 A3 1.77550 0.00008 0.00000 0.00334 0.00331 1.77881 A4 1.45532 0.00007 0.00000 0.00512 0.00512 1.46044 A5 2.22095 0.00005 0.00000 0.00176 0.00169 2.22264 A6 1.99479 -0.00013 0.00000 -0.00908 -0.00936 1.98543 A7 2.28587 0.00006 0.00000 0.00397 0.00395 2.28982 A8 1.51776 0.00006 0.00000 0.00639 0.00644 1.52420 A9 1.48895 0.00009 0.00000 0.00472 0.00478 1.49373 A10 1.40764 0.00032 0.00000 0.02448 0.02456 1.43220 A11 2.11581 0.00026 0.00000 0.02259 0.02255 2.13836 A12 0.85373 -0.00001 0.00000 -0.00262 -0.00268 0.85105 A13 0.86171 -0.00005 0.00000 -0.00279 -0.00286 0.85885 A14 0.76546 -0.00009 0.00000 -0.00537 -0.00542 0.76004 A15 2.10002 -0.00003 0.00000 0.00121 0.00102 2.10103 A16 2.07060 -0.00004 0.00000 -0.00610 -0.00624 2.06436 A17 1.86949 -0.00006 0.00000 -0.00416 -0.00423 1.86526 A18 2.06853 -0.00004 0.00000 -0.00459 -0.00478 2.06376 A19 1.87274 -0.00014 0.00000 -0.00705 -0.00715 1.86558 A20 1.53876 -0.00004 0.00000 -0.01911 -0.01913 1.51962 A21 1.51951 -0.00005 0.00000 -0.00885 -0.00885 1.51066 A22 0.95221 0.00007 0.00000 0.00172 0.00167 0.95388 A23 2.07424 -0.00010 0.00000 -0.00166 -0.00192 2.07232 A24 2.08598 -0.00006 0.00000 -0.00611 -0.00603 2.07995 A25 1.76499 0.00015 0.00000 0.01022 0.01013 1.77513 A26 2.20974 0.00018 0.00000 0.01047 0.01028 2.22002 A27 1.99317 -0.00004 0.00000 -0.00601 -0.00620 1.98697 A28 2.12670 0.00021 0.00000 0.01564 0.01543 2.14214 A29 1.43516 0.00016 0.00000 0.00702 0.00719 1.44234 A30 1.51333 -0.00006 0.00000 -0.01297 -0.01286 1.50047 A31 1.50785 0.00003 0.00000 0.00631 0.00634 1.51419 A32 0.76313 0.00001 0.00000 -0.00224 -0.00227 0.76086 A33 1.31400 -0.00019 0.00000 -0.02554 -0.02558 1.28842 A34 0.76498 -0.00012 0.00000 -0.00478 -0.00485 0.76013 A35 2.21386 0.00009 0.00000 0.00773 0.00768 2.22154 A36 1.51277 0.00009 0.00000 0.01078 0.01086 1.52363 A37 1.41549 0.00023 0.00000 0.01904 0.01913 1.43462 A38 1.48140 0.00015 0.00000 0.01085 0.01095 1.49235 A39 2.12409 0.00012 0.00000 0.01699 0.01696 2.14105 A40 2.08476 -0.00003 0.00000 -0.00772 -0.00797 2.07679 A41 2.07794 -0.00009 0.00000 -0.00330 -0.00365 2.07428 A42 1.99639 -0.00011 0.00000 -0.01008 -0.01036 1.98603 A43 1.04185 0.00001 0.00000 -0.00452 -0.00452 1.03733 A44 1.68227 -0.00010 0.00000 -0.00453 -0.00464 1.67763 A45 1.92122 -0.00008 0.00000 -0.00914 -0.00922 1.91200 A46 0.95895 0.00002 0.00000 -0.00412 -0.00408 0.95487 A47 1.88037 -0.00023 0.00000 -0.01312 -0.01320 1.86718 A48 1.52367 0.00003 0.00000 -0.00601 -0.00601 1.51766 A49 1.87859 -0.00010 0.00000 -0.01196 -0.01195 1.86664 A50 1.50445 0.00004 0.00000 0.00428 0.00423 1.50868 A51 2.09934 0.00000 0.00000 0.00201 0.00174 2.10109 A52 2.06969 -0.00005 0.00000 -0.00514 -0.00522 2.06447 A53 2.06863 -0.00005 0.00000 -0.00496 -0.00500 2.06363 A54 1.76019 0.00018 0.00000 0.01401 0.01395 1.77414 A55 0.76272 0.00002 0.00000 -0.00169 -0.00175 0.76098 A56 2.13770 0.00014 0.00000 0.00661 0.00636 2.14407 A57 1.50521 0.00001 0.00000 -0.00546 -0.00531 1.49991 A58 2.20352 0.00020 0.00000 0.01572 0.01554 2.21906 A59 1.44564 0.00006 0.00000 -0.00169 -0.00156 1.44408 A60 1.50320 0.00006 0.00000 0.01084 0.01090 1.51410 A61 2.07336 -0.00006 0.00000 -0.00040 -0.00065 2.07271 A62 2.08512 0.00000 0.00000 -0.00605 -0.00612 2.07900 A63 1.99613 -0.00014 0.00000 -0.00868 -0.00880 1.98733 A64 1.29732 -0.00012 0.00000 -0.01832 -0.01832 1.27901 A65 1.30696 -0.00018 0.00000 -0.01998 -0.02000 1.28695 D1 -3.10640 0.00008 0.00000 0.00206 0.00212 -3.10428 D2 -0.28378 -0.00029 0.00000 -0.03215 -0.03208 -0.31586 D3 -1.96179 -0.00019 0.00000 -0.01688 -0.01683 -1.97862 D4 0.58481 0.00061 0.00000 0.04098 0.04096 0.62577 D5 -2.87575 0.00024 0.00000 0.00678 0.00675 -2.86900 D6 1.72942 0.00034 0.00000 0.02205 0.02200 1.75142 D7 -1.19971 0.00018 0.00000 0.00743 0.00740 -1.19231 D8 1.62292 -0.00019 0.00000 -0.02678 -0.02681 1.59611 D9 -0.05510 -0.00009 0.00000 -0.01151 -0.01156 -0.06666 D10 -0.77065 0.00018 0.00000 0.00765 0.00765 -0.76300 D11 2.05198 -0.00019 0.00000 -0.02655 -0.02656 2.02542 D12 0.37396 -0.00009 0.00000 -0.01129 -0.01131 0.36266 D13 -1.17501 0.00016 0.00000 0.00635 0.00636 -1.16865 D14 1.64762 -0.00021 0.00000 -0.02785 -0.02785 1.61977 D15 -0.03040 -0.00011 0.00000 -0.01258 -0.01260 -0.04300 D16 0.86431 -0.00014 0.00000 -0.00799 -0.00800 0.85630 D17 -0.02093 0.00012 0.00000 0.01296 0.01293 -0.00800 D18 2.13523 -0.00002 0.00000 0.00159 0.00160 2.13683 D19 3.02316 -0.00013 0.00000 -0.01098 -0.01105 3.01211 D20 2.13792 0.00013 0.00000 0.00998 0.00989 2.14781 D21 -1.98910 -0.00001 0.00000 -0.00139 -0.00145 -1.99055 D22 -2.70577 -0.00015 0.00000 -0.00982 -0.00987 -2.71563 D23 2.69218 0.00011 0.00000 0.01114 0.01107 2.70325 D24 -1.43484 -0.00003 0.00000 -0.00023 -0.00027 -1.43511 D25 2.54466 -0.00005 0.00000 -0.00491 -0.00493 2.53973 D26 1.65942 0.00021 0.00000 0.01605 0.01601 1.67542 D27 -2.46760 0.00007 0.00000 0.00468 0.00467 -2.46293 D28 -0.57035 -0.00053 0.00000 -0.04575 -0.04580 -0.61615 D29 3.12673 -0.00012 0.00000 -0.01691 -0.01699 3.10975 D30 1.21996 -0.00022 0.00000 -0.01828 -0.01826 1.20171 D31 1.21904 -0.00026 0.00000 -0.02945 -0.02951 1.18953 D32 2.88984 -0.00016 0.00000 -0.01131 -0.01134 2.87849 D33 0.30374 0.00025 0.00000 0.01753 0.01747 0.32121 D34 -1.60303 0.00016 0.00000 0.01616 0.01620 -1.58683 D35 -1.60395 0.00011 0.00000 0.00499 0.00494 -1.59901 D36 -1.69112 -0.00030 0.00000 -0.04021 -0.04017 -1.73129 D37 2.00597 0.00011 0.00000 -0.01136 -0.01136 1.99461 D38 0.09920 0.00001 0.00000 -0.01274 -0.01262 0.08657 D39 0.09827 -0.00003 0.00000 -0.02391 -0.02388 0.07439 D40 1.09952 0.00015 0.00000 0.01340 0.01326 1.11278 D41 -3.10039 0.00008 0.00000 0.00108 0.00106 -3.09934 D42 1.65215 0.00011 0.00000 -0.00164 -0.00164 1.65051 D43 -1.13882 0.00002 0.00000 0.00930 0.00933 -1.12950 D44 3.06570 0.00008 0.00000 0.01906 0.01915 3.08485 D45 -1.64952 0.00006 0.00000 0.00180 0.00186 -1.64766 D46 1.36440 0.00020 0.00000 0.02107 0.02102 1.38541 D47 -2.30441 -0.00019 0.00000 -0.00643 -0.00637 -2.31078 D48 -0.52707 -0.00017 0.00000 -0.01867 -0.01889 -0.54595 D49 -0.86493 -0.00008 0.00000 0.00509 0.00521 -0.85972 D50 -0.99328 0.00016 0.00000 0.02028 0.02027 -0.97300 D51 2.02307 -0.00001 0.00000 0.00096 0.00095 2.02402 D52 -1.18047 -0.00015 0.00000 -0.00558 -0.00561 -1.18609 D53 -1.64417 -0.00003 0.00000 -0.00331 -0.00327 -1.64744 D54 -1.13015 -0.00008 0.00000 0.00159 0.00156 -1.12858 D55 3.07927 -0.00003 0.00000 0.00680 0.00685 3.08612 D56 -0.03623 -0.00008 0.00000 -0.00802 -0.00807 -0.04430 D57 -1.18874 0.00028 0.00000 0.01716 0.01715 -1.17159 D58 1.62869 -0.00010 0.00000 -0.01171 -0.01175 1.61694 D59 -1.95375 -0.00027 0.00000 -0.02346 -0.02334 -1.97709 D60 -3.10626 0.00009 0.00000 0.00173 0.00188 -3.10438 D61 -0.28883 -0.00029 0.00000 -0.02714 -0.02702 -0.31586 D62 1.73103 0.00023 0.00000 0.02204 0.02199 1.75302 D63 0.57852 0.00059 0.00000 0.04722 0.04722 0.62574 D64 -2.88723 0.00021 0.00000 0.01835 0.01831 -2.86893 D65 0.85997 0.00001 0.00000 -0.00328 -0.00312 0.85686 D66 0.55861 0.00005 0.00000 0.00350 0.00358 0.56220 D67 -1.36355 -0.00021 0.00000 -0.02258 -0.02244 -1.38598 D68 2.29493 0.00024 0.00000 0.02013 0.02006 2.31499 D69 0.45604 -0.00009 0.00000 -0.01510 -0.01510 0.44095 D70 0.45761 -0.00018 0.00000 -0.02790 -0.02807 0.42954 D71 -1.34158 -0.00036 0.00000 -0.03666 -0.03673 -1.37832 D72 2.35217 0.00007 0.00000 -0.00423 -0.00434 2.34783 D73 0.10262 -0.00004 0.00000 -0.01586 -0.01568 0.08695 D74 0.10419 -0.00013 0.00000 -0.02866 -0.02865 0.07554 D75 -1.69500 -0.00031 0.00000 -0.03742 -0.03732 -1.73232 D76 1.99875 0.00013 0.00000 -0.00500 -0.00493 1.99383 D77 1.23163 -0.00030 0.00000 -0.02793 -0.02793 1.20371 D78 1.23320 -0.00039 0.00000 -0.04074 -0.04090 1.19230 D79 -0.56600 -0.00057 0.00000 -0.04949 -0.04956 -0.61556 D80 3.12776 -0.00013 0.00000 -0.01707 -0.01717 3.11059 D81 -1.58599 0.00009 0.00000 0.00095 0.00101 -1.58498 D82 -1.58443 0.00000 0.00000 -0.01185 -0.01197 -1.59639 D83 2.89957 -0.00019 0.00000 -0.02061 -0.02063 2.87894 D84 0.31014 0.00025 0.00000 0.01182 0.01176 0.32190 D85 -0.52574 -0.00015 0.00000 -0.02014 -0.02013 -0.54587 D86 -0.86236 -0.00002 0.00000 0.00251 0.00273 -0.85964 D87 1.36569 0.00023 0.00000 0.01982 0.01983 1.38552 D88 -2.30105 -0.00014 0.00000 -0.01038 -0.01028 -2.31132 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.045193 0.001800 NO RMS Displacement 0.009205 0.001200 NO Predicted change in Energy=-3.666220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953917 -0.463249 0.015890 2 6 0 -1.595819 -1.654904 -0.602476 3 6 0 -1.821106 -2.870573 0.031053 4 1 0 -1.801585 0.463816 -0.508584 5 1 0 -1.847320 -0.380101 1.081974 6 1 0 -1.459550 -1.654487 -1.669543 7 1 0 -1.715105 -2.924005 1.098414 8 1 0 -1.563444 -3.782842 -0.477836 9 6 0 -3.972288 -0.575751 0.001930 10 6 0 -4.194629 -1.797152 0.626095 11 6 0 -3.837047 -2.982869 -0.002797 12 1 0 -4.226019 0.330364 0.523708 13 1 0 -4.089430 -0.509403 -1.063965 14 1 0 -4.328133 -1.807328 1.693487 15 1 0 -3.937878 -3.052652 -1.069778 16 1 0 -3.991919 -3.915306 0.510950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389479 0.000000 3 C 2.411032 1.389232 0.000000 4 H 1.075978 2.130757 3.377830 0.000000 5 H 1.074621 2.127380 2.703253 1.801155 0.000000 6 H 2.122294 1.075733 2.121701 2.439676 3.057004 7 H 2.698926 2.125528 1.073942 3.750633 2.547391 8 H 3.378747 2.131831 1.075915 4.253441 3.753963 9 C 2.021552 2.679082 3.145575 2.460340 2.391707 10 C 2.678140 2.878095 2.672062 3.482259 2.779517 11 C 3.145633 2.673239 2.019350 4.034670 3.451108 12 H 2.459705 3.482460 4.033895 2.638431 2.544529 13 H 2.393457 2.782668 3.452460 2.547517 3.106257 14 H 3.202776 3.572144 3.190511 4.048537 2.926663 15 H 3.437991 2.767184 2.392844 4.152617 4.017835 16 H 4.039212 3.477130 2.456460 5.001372 4.174093 6 7 8 9 10 6 H 0.000000 7 H 3.055907 0.000000 8 H 2.441486 1.801435 0.000000 9 C 3.204894 3.436778 4.039571 0.000000 10 C 3.573648 2.764221 3.476314 1.389546 0.000000 11 C 3.192982 2.391394 2.456601 2.410919 1.388991 12 H 4.050103 4.150408 5.001086 1.075954 2.130209 13 H 2.931588 4.017910 4.176069 1.074363 2.127362 14 H 4.422906 2.903272 4.032469 2.122446 1.075757 15 H 2.908039 3.107784 2.553724 2.699033 2.125603 16 H 4.034693 2.551798 2.625402 3.378183 2.130945 11 12 13 14 15 11 C 0.000000 12 H 3.377279 0.000000 13 H 2.703296 1.801270 0.000000 14 H 2.121425 2.438962 3.056981 0.000000 15 H 1.074004 3.750602 2.547767 3.055939 0.000000 16 H 1.075807 4.252138 3.753671 2.440289 1.801608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979763 1.205345 -0.252350 2 6 0 -1.412125 -0.003470 0.279138 3 6 0 -0.973763 -1.205661 -0.261733 4 1 0 -1.305255 2.123312 0.204948 5 1 0 -0.828272 1.280298 -1.313596 6 1 0 -1.803605 -0.008724 1.281095 7 1 0 -0.813955 -1.267038 -1.321943 8 1 0 -1.297430 -2.130068 0.183580 9 6 0 0.977663 1.207191 0.252775 10 6 0 1.411205 -0.000870 -0.279640 11 6 0 0.976462 -1.203709 0.262091 12 1 0 1.300992 2.125207 -0.205898 13 1 0 0.828299 1.282092 1.314065 14 1 0 1.800618 -0.005517 -1.282431 15 1 0 0.818441 -1.265642 1.322599 16 1 0 1.302096 -2.126875 -0.184102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934296 4.0347941 2.4740149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8045096427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619308303 A.U. after 11 cycles Convg = 0.5013D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149670 -0.000060769 0.000262947 2 6 0.000163134 0.000251400 0.000253987 3 6 -0.000149853 0.000017673 -0.000192984 4 1 -0.000165209 -0.000027840 -0.000119283 5 1 -0.000007420 -0.000065790 -0.000267703 6 1 0.000055591 0.000040688 -0.000035268 7 1 0.000198133 -0.000238820 0.000187380 8 1 -0.000032194 0.000071442 -0.000173537 9 6 -0.000157857 -0.000186483 0.000156466 10 6 -0.000362174 0.000449754 -0.000396322 11 6 0.000160911 -0.000031053 0.000190679 12 1 0.000161701 0.000064890 0.000044760 13 1 0.000092126 -0.000049662 0.000078041 14 1 -0.000076406 0.000057898 0.000013579 15 1 -0.000100329 -0.000236301 -0.000142882 16 1 0.000070176 -0.000057026 0.000140140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449754 RMS 0.000171537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208895 RMS 0.000047620 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02963 0.00395 0.00584 0.00800 0.01037 Eigenvalues --- 0.01097 0.01169 0.01207 0.01341 0.01377 Eigenvalues --- 0.01418 0.01554 0.01578 0.01845 0.01892 Eigenvalues --- 0.02158 0.02487 0.03139 0.03588 0.03980 Eigenvalues --- 0.04848 0.05227 0.05327 0.06541 0.06859 Eigenvalues --- 0.07584 0.08038 0.09263 0.22571 0.22857 Eigenvalues --- 0.24370 0.27506 0.28701 0.29408 0.31215 Eigenvalues --- 0.31748 0.33378 0.34610 0.36099 0.38539 Eigenvalues --- 0.39126 0.39218 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32893 -0.29690 -0.19622 -0.19296 0.19232 R17 D1 D68 R5 D60 1 0.19049 0.13627 -0.13454 0.12908 0.12463 RFO step: Lambda0=7.331838738D-07 Lambda=-1.95266395D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307685 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00000895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62573 -0.00009 0.00000 -0.00003 -0.00002 2.62571 R2 2.03330 0.00000 0.00000 0.00004 0.00005 2.03335 R3 2.03074 -0.00021 0.00000 -0.00034 -0.00034 2.03040 R4 3.82018 0.00006 0.00000 -0.00076 -0.00076 3.81942 R5 5.06095 -0.00001 0.00000 -0.00044 -0.00044 5.06051 R6 4.64817 -0.00001 0.00000 -0.00320 -0.00320 4.64497 R7 4.52298 -0.00002 0.00000 0.00029 0.00029 4.52327 R8 2.62527 0.00005 0.00000 0.00009 0.00011 2.62537 R9 2.03284 0.00004 0.00000 0.00025 0.00025 2.03309 R10 5.25848 -0.00004 0.00000 -0.00409 -0.00409 5.25439 R11 5.22922 0.00012 0.00000 0.01191 0.01190 5.24112 R12 2.02946 0.00011 0.00000 0.00027 0.00028 2.02974 R13 2.03318 0.00001 0.00000 0.00007 0.00008 2.03327 R14 3.81602 -0.00003 0.00000 0.00171 0.00169 3.81771 R15 4.52182 0.00001 0.00000 -0.00010 -0.00010 4.52172 R16 4.64204 0.00000 0.00000 0.00070 0.00070 4.64273 R17 4.64937 0.00000 0.00000 -0.00405 -0.00404 4.64532 R18 4.51967 -0.00004 0.00000 0.00268 0.00268 4.52235 R19 5.25253 -0.00003 0.00000 0.00049 0.00049 5.25302 R20 5.22362 0.00019 0.00000 0.01680 0.01679 5.24041 R21 4.51908 0.00004 0.00000 0.00200 0.00200 4.52108 R22 4.64230 -0.00001 0.00000 0.00101 0.00101 4.64331 R23 2.62586 -0.00016 0.00000 -0.00009 -0.00008 2.62578 R24 2.03326 0.00003 0.00000 0.00014 0.00014 2.03340 R25 2.03025 -0.00006 0.00000 -0.00004 -0.00004 2.03021 R26 2.62481 0.00018 0.00000 0.00056 0.00057 2.62538 R27 2.03289 0.00002 0.00000 0.00019 0.00019 2.03308 R28 2.02957 0.00007 0.00000 0.00026 0.00027 2.02984 R29 2.03298 0.00009 0.00000 0.00031 0.00033 2.03331 A1 2.07775 -0.00002 0.00000 -0.00066 -0.00066 2.07710 A2 2.07407 -0.00001 0.00000 0.00033 0.00033 2.07440 A3 1.77881 0.00001 0.00000 -0.00065 -0.00066 1.77815 A4 1.46044 0.00003 0.00000 0.00089 0.00088 1.46132 A5 2.22264 0.00002 0.00000 -0.00008 -0.00008 2.22256 A6 1.98543 0.00004 0.00000 0.00076 0.00076 1.98619 A7 2.28982 -0.00007 0.00000 -0.00200 -0.00199 2.28783 A8 1.52420 -0.00004 0.00000 -0.00274 -0.00274 1.52146 A9 1.49373 -0.00003 0.00000 -0.00127 -0.00127 1.49246 A10 1.43220 0.00001 0.00000 0.00252 0.00253 1.43473 A11 2.13836 0.00000 0.00000 0.00218 0.00218 2.14055 A12 0.85105 -0.00002 0.00000 0.00033 0.00033 0.85138 A13 0.85885 -0.00004 0.00000 0.00003 0.00003 0.85888 A14 0.76004 -0.00001 0.00000 0.00038 0.00038 0.76041 A15 2.10103 0.00003 0.00000 0.00162 0.00162 2.10265 A16 2.06436 -0.00002 0.00000 -0.00115 -0.00115 2.06321 A17 1.86526 0.00004 0.00000 0.00093 0.00093 1.86619 A18 2.06376 -0.00001 0.00000 -0.00100 -0.00100 2.06275 A19 1.86558 -0.00002 0.00000 0.00064 0.00063 1.86621 A20 1.51962 0.00000 0.00000 -0.00337 -0.00337 1.51625 A21 1.51066 -0.00001 0.00000 0.00170 0.00171 1.51236 A22 0.95388 0.00002 0.00000 0.00185 0.00185 0.95573 A23 2.07232 0.00000 0.00000 0.00172 0.00173 2.07405 A24 2.07995 -0.00005 0.00000 -0.00205 -0.00204 2.07791 A25 1.77513 0.00001 0.00000 0.00139 0.00138 1.77650 A26 2.22002 0.00003 0.00000 0.00134 0.00131 2.22132 A27 1.98697 0.00004 0.00000 -0.00034 -0.00035 1.98662 A28 2.14214 0.00001 0.00000 -0.00044 -0.00047 2.14167 A29 1.44234 -0.00004 0.00000 -0.00395 -0.00393 1.43841 A30 1.50047 -0.00006 0.00000 -0.00487 -0.00485 1.49562 A31 1.51419 0.00003 0.00000 0.00356 0.00357 1.51776 A32 0.76086 0.00003 0.00000 -0.00014 -0.00014 0.76072 A33 1.28842 -0.00004 0.00000 -0.00444 -0.00445 1.28397 A34 0.76013 -0.00003 0.00000 0.00031 0.00031 0.76045 A35 2.22154 0.00003 0.00000 0.00079 0.00079 2.22233 A36 1.52363 -0.00005 0.00000 -0.00235 -0.00235 1.52128 A37 1.43462 -0.00003 0.00000 0.00079 0.00079 1.43541 A38 1.49235 -0.00001 0.00000 -0.00030 -0.00030 1.49205 A39 2.14105 -0.00007 0.00000 0.00028 0.00027 2.14132 A40 2.07679 0.00003 0.00000 0.00012 0.00012 2.07692 A41 2.07428 0.00000 0.00000 0.00007 0.00007 2.07435 A42 1.98603 -0.00001 0.00000 0.00030 0.00029 1.98632 A43 1.03733 0.00001 0.00000 0.00011 0.00012 1.03744 A44 1.67763 -0.00003 0.00000 0.00090 0.00089 1.67851 A45 1.91200 -0.00002 0.00000 -0.00171 -0.00171 1.91029 A46 0.95487 0.00000 0.00000 0.00095 0.00095 0.95582 A47 1.86718 -0.00006 0.00000 -0.00087 -0.00088 1.86630 A48 1.51766 0.00002 0.00000 -0.00156 -0.00156 1.51610 A49 1.86664 0.00002 0.00000 -0.00033 -0.00033 1.86631 A50 1.50868 0.00000 0.00000 0.00368 0.00368 1.51237 A51 2.10109 0.00001 0.00000 0.00154 0.00154 2.10262 A52 2.06447 -0.00003 0.00000 -0.00132 -0.00132 2.06315 A53 2.06363 0.00000 0.00000 -0.00077 -0.00077 2.06286 A54 1.77414 0.00001 0.00000 0.00244 0.00242 1.77656 A55 0.76098 0.00003 0.00000 -0.00028 -0.00027 0.76070 A56 2.14407 0.00001 0.00000 -0.00195 -0.00199 2.14208 A57 1.49991 -0.00006 0.00000 -0.00466 -0.00464 1.49526 A58 2.21906 0.00001 0.00000 0.00227 0.00223 2.22129 A59 1.44408 -0.00005 0.00000 -0.00532 -0.00531 1.43877 A60 1.51410 0.00003 0.00000 0.00337 0.00338 1.51748 A61 2.07271 0.00002 0.00000 0.00144 0.00145 2.07416 A62 2.07900 0.00000 0.00000 -0.00118 -0.00117 2.07783 A63 1.98733 -0.00001 0.00000 -0.00075 -0.00077 1.98656 A64 1.27901 0.00002 0.00000 0.00091 0.00091 1.27992 A65 1.28695 -0.00004 0.00000 -0.00337 -0.00338 1.28358 D1 -3.10428 0.00008 0.00000 0.00178 0.00178 -3.10250 D2 -0.31586 0.00006 0.00000 -0.00011 -0.00011 -0.31597 D3 -1.97862 0.00006 0.00000 -0.00226 -0.00226 -1.98088 D4 0.62577 0.00005 0.00000 0.00074 0.00074 0.62651 D5 -2.86900 0.00003 0.00000 -0.00114 -0.00114 -2.87014 D6 1.75142 0.00003 0.00000 -0.00329 -0.00330 1.74812 D7 -1.19231 0.00003 0.00000 -0.00145 -0.00145 -1.19376 D8 1.59611 0.00001 0.00000 -0.00333 -0.00333 1.59277 D9 -0.06666 0.00002 0.00000 -0.00549 -0.00549 -0.07214 D10 -0.76300 0.00000 0.00000 -0.00030 -0.00029 -0.76329 D11 2.02542 -0.00002 0.00000 -0.00218 -0.00218 2.02324 D12 0.36266 -0.00002 0.00000 -0.00433 -0.00433 0.35833 D13 -1.16865 0.00002 0.00000 -0.00318 -0.00318 -1.17183 D14 1.61977 0.00000 0.00000 -0.00507 -0.00507 1.61470 D15 -0.04300 0.00000 0.00000 -0.00722 -0.00722 -0.05022 D16 0.85630 0.00000 0.00000 -0.00212 -0.00212 0.85419 D17 -0.00800 0.00003 0.00000 0.00493 0.00493 -0.00307 D18 2.13683 0.00002 0.00000 0.00390 0.00390 2.14073 D19 3.01211 -0.00003 0.00000 -0.00307 -0.00307 3.00904 D20 2.14781 0.00000 0.00000 0.00398 0.00398 2.15179 D21 -1.99055 -0.00001 0.00000 0.00295 0.00295 -1.98760 D22 -2.71563 0.00002 0.00000 -0.00510 -0.00510 -2.72073 D23 2.70325 0.00005 0.00000 0.00195 0.00195 2.70520 D24 -1.43511 0.00003 0.00000 0.00092 0.00092 -1.43419 D25 2.53973 -0.00001 0.00000 -0.00546 -0.00546 2.53427 D26 1.67542 0.00003 0.00000 0.00159 0.00159 1.67701 D27 -2.46293 0.00001 0.00000 0.00056 0.00056 -2.46237 D28 -0.61615 -0.00003 0.00000 -0.00579 -0.00579 -0.62195 D29 3.10975 -0.00003 0.00000 -0.00445 -0.00446 3.10529 D30 1.20171 -0.00002 0.00000 -0.00410 -0.00410 1.19761 D31 1.18953 -0.00006 0.00000 -0.00898 -0.00899 1.18054 D32 2.87849 -0.00001 0.00000 -0.00388 -0.00388 2.87461 D33 0.32121 -0.00001 0.00000 -0.00254 -0.00254 0.31867 D34 -1.58683 0.00000 0.00000 -0.00219 -0.00218 -1.58901 D35 -1.59901 -0.00004 0.00000 -0.00707 -0.00707 -1.60608 D36 -1.73129 -0.00003 0.00000 -0.00788 -0.00789 -1.73918 D37 1.99461 -0.00003 0.00000 -0.00654 -0.00655 1.98806 D38 0.08657 -0.00001 0.00000 -0.00619 -0.00620 0.08038 D39 0.07439 -0.00006 0.00000 -0.01108 -0.01108 0.06331 D40 1.11278 0.00003 0.00000 0.00410 0.00410 1.11688 D41 -3.09934 0.00001 0.00000 0.00205 0.00205 -3.09729 D42 1.65051 0.00003 0.00000 -0.00238 -0.00238 1.64814 D43 -1.12950 0.00004 0.00000 0.00617 0.00618 -1.12332 D44 3.08485 0.00006 0.00000 0.00675 0.00675 3.09160 D45 -1.64766 0.00007 0.00000 0.00133 0.00133 -1.64633 D46 1.38541 -0.00002 0.00000 0.00086 0.00087 1.38628 D47 -2.31078 -0.00005 0.00000 -0.00101 -0.00100 -2.31177 D48 -0.54595 -0.00009 0.00000 -0.00795 -0.00793 -0.55388 D49 -0.85972 -0.00004 0.00000 0.00118 0.00122 -0.85851 D50 -0.97300 0.00007 0.00000 0.00838 0.00838 -0.96462 D51 2.02402 0.00002 0.00000 0.00257 0.00257 2.02659 D52 -1.18609 0.00004 0.00000 0.00093 0.00094 -1.18515 D53 -1.64744 0.00009 0.00000 0.00099 0.00100 -1.64644 D54 -1.12858 0.00003 0.00000 0.00529 0.00529 -1.12330 D55 3.08612 0.00006 0.00000 0.00555 0.00555 3.09167 D56 -0.04430 0.00002 0.00000 -0.00609 -0.00609 -0.05040 D57 -1.17159 0.00006 0.00000 -0.00048 -0.00047 -1.17206 D58 1.61694 0.00002 0.00000 -0.00236 -0.00237 1.61457 D59 -1.97709 0.00003 0.00000 -0.00331 -0.00331 -1.98040 D60 -3.10438 0.00007 0.00000 0.00231 0.00231 -3.10207 D61 -0.31586 0.00004 0.00000 0.00042 0.00042 -0.31543 D62 1.75302 -0.00001 0.00000 -0.00429 -0.00429 1.74873 D63 0.62574 0.00003 0.00000 0.00133 0.00133 0.62707 D64 -2.86893 -0.00001 0.00000 -0.00056 -0.00056 -2.86949 D65 0.85686 -0.00002 0.00000 0.00045 0.00045 0.85730 D66 0.56220 -0.00003 0.00000 -0.00183 -0.00183 0.56037 D67 -1.38598 -0.00003 0.00000 -0.00097 -0.00097 -1.38695 D68 2.31499 -0.00009 0.00000 -0.00185 -0.00185 2.31314 D69 0.44095 -0.00003 0.00000 -0.00570 -0.00570 0.43525 D70 0.42954 -0.00010 0.00000 -0.01124 -0.01125 0.41829 D71 -1.37832 -0.00004 0.00000 -0.00647 -0.00648 -1.38479 D72 2.34783 -0.00005 0.00000 -0.00533 -0.00534 2.34250 D73 0.08695 0.00000 0.00000 -0.00657 -0.00657 0.08038 D74 0.07554 -0.00007 0.00000 -0.01212 -0.01212 0.06342 D75 -1.73232 -0.00001 0.00000 -0.00735 -0.00735 -1.73967 D76 1.99383 -0.00002 0.00000 -0.00621 -0.00621 1.98762 D77 1.20371 -0.00004 0.00000 -0.00594 -0.00594 1.19777 D78 1.19230 -0.00010 0.00000 -0.01148 -0.01149 1.18081 D79 -0.61556 -0.00005 0.00000 -0.00671 -0.00672 -0.62228 D80 3.11059 -0.00005 0.00000 -0.00557 -0.00558 3.10501 D81 -1.58498 0.00000 0.00000 -0.00394 -0.00394 -1.58892 D82 -1.59639 -0.00006 0.00000 -0.00948 -0.00949 -1.60588 D83 2.87894 0.00000 0.00000 -0.00472 -0.00472 2.87422 D84 0.32190 -0.00001 0.00000 -0.00357 -0.00358 0.31832 D85 -0.54587 -0.00008 0.00000 -0.00811 -0.00809 -0.55396 D86 -0.85964 0.00000 0.00000 0.00116 0.00119 -0.85844 D87 1.38552 -0.00001 0.00000 0.00101 0.00102 1.38654 D88 -2.31132 0.00000 0.00000 -0.00026 -0.00025 -2.31157 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.016609 0.001800 NO RMS Displacement 0.003077 0.001200 NO Predicted change in Energy=-9.425973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954060 -0.462928 0.019098 2 6 0 -1.595199 -1.653457 -0.600965 3 6 0 -1.820407 -2.871393 0.028349 4 1 0 -1.802332 0.464628 -0.504732 5 1 0 -1.848287 -0.381148 1.085190 6 1 0 -1.459582 -1.650318 -1.668245 7 1 0 -1.710779 -2.931332 1.095147 8 1 0 -1.564662 -3.780834 -0.486626 9 6 0 -3.971991 -0.575238 -0.000744 10 6 0 -4.196502 -1.795645 0.624490 11 6 0 -3.837333 -2.983680 0.000226 12 1 0 -4.225551 0.331875 0.519534 13 1 0 -4.086565 -0.510162 -1.066976 14 1 0 -4.331849 -1.802985 1.691774 15 1 0 -3.939745 -3.060148 -1.066287 16 1 0 -3.990344 -3.913679 0.519288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389467 0.000000 3 C 2.412188 1.389288 0.000000 4 H 1.076002 2.130364 3.378393 0.000000 5 H 1.074443 2.127426 2.705367 1.801472 0.000000 6 H 2.121680 1.075866 2.121237 2.438080 3.056679 7 H 2.703717 2.126762 1.074090 3.755069 2.553908 8 H 3.378740 2.130666 1.075959 4.252148 3.756183 9 C 2.021151 2.678052 3.146822 2.458200 2.393124 10 C 2.677906 2.879016 2.675527 3.480808 2.779777 11 C 3.146627 2.675460 2.020244 4.035721 3.450598 12 H 2.458011 3.480778 4.035704 2.634148 2.545536 13 H 2.393609 2.780503 3.451176 2.546381 3.107789 14 H 3.201168 3.573271 3.196220 4.045388 2.925346 15 H 3.444786 2.773481 2.392791 4.160279 4.022448 16 H 4.037861 3.478547 2.456829 5.000559 4.169824 6 7 8 9 10 6 H 0.000000 7 H 3.056212 0.000000 8 H 2.438516 1.801391 0.000000 9 C 3.201337 3.444596 4.038213 0.000000 10 C 3.573301 2.773108 3.478813 1.389502 0.000000 11 C 3.196145 2.392452 2.457135 2.412204 1.389293 12 H 4.045497 4.159799 5.000707 1.076028 2.130305 13 H 2.926178 4.022586 4.170623 1.074343 2.127348 14 H 4.423002 2.915329 4.039139 2.121669 1.075857 15 H 2.915678 3.107520 2.548807 2.703923 2.126880 16 H 4.038918 2.548144 2.629343 3.378751 2.130643 11 12 13 14 15 11 C 0.000000 12 H 3.378358 0.000000 13 H 2.705426 1.801488 0.000000 14 H 2.121302 2.437842 3.056511 0.000000 15 H 1.074144 3.755308 2.554209 3.056323 0.000000 16 H 1.075981 4.252065 3.756251 2.438520 1.801423 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 -0.976676 1.207376 -0.254843 2 6 0 -1.412380 0.000489 0.278263 3 6 0 -0.977651 -1.204808 -0.258758 4 1 0 -1.299405 2.126493 0.202159 5 1 0 -0.824690 1.280742 -1.315949 6 1 0 -1.802938 -0.001267 1.280735 7 1 0 -0.821799 -1.273162 -1.319280 8 1 0 -1.302698 -2.125644 0.193009 9 6 0 0.979136 1.205507 0.254909 10 6 0 1.412329 -0.002286 -0.278284 11 6 0 0.975176 -1.206691 0.258784 12 1 0 1.303474 2.123887 -0.202496 13 1 0 0.827942 1.279259 1.316000 14 1 0 1.802846 -0.004739 -1.280761 15 1 0 0.819553 -1.274934 1.319402 16 1 0 1.298119 -2.128165 -0.193243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905887 4.0332732 2.4718648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7532844433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320415 A.U. after 10 cycles Convg = 0.9104D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059709 -0.000122335 0.000035265 2 6 -0.000058099 0.000123232 0.000065567 3 6 -0.000040463 0.000079601 -0.000125060 4 1 -0.000043126 -0.000013712 -0.000021995 5 1 -0.000084978 -0.000031559 -0.000130837 6 1 0.000053603 0.000032074 0.000024589 7 1 0.000049946 -0.000069853 0.000106261 8 1 -0.000032654 0.000013865 -0.000065218 9 6 -0.000069115 -0.000155067 0.000079866 10 6 0.000039909 0.000150699 -0.000105912 11 6 0.000008747 0.000032381 0.000126045 12 1 0.000033249 -0.000016168 -0.000005567 13 1 0.000124106 -0.000005327 0.000052737 14 1 -0.000036414 0.000012807 -0.000017351 15 1 -0.000015772 -0.000058418 -0.000069713 16 1 0.000011351 0.000027781 0.000051323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155067 RMS 0.000071296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115077 RMS 0.000022231 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02953 0.00274 0.00585 0.00779 0.01040 Eigenvalues --- 0.01101 0.01171 0.01201 0.01343 0.01379 Eigenvalues --- 0.01416 0.01554 0.01578 0.01835 0.01889 Eigenvalues --- 0.02152 0.02486 0.03134 0.03576 0.03978 Eigenvalues --- 0.04846 0.05224 0.05324 0.06534 0.06855 Eigenvalues --- 0.07578 0.08032 0.09260 0.22555 0.22809 Eigenvalues --- 0.24365 0.27494 0.28688 0.29388 0.31212 Eigenvalues --- 0.31746 0.33377 0.34608 0.36066 0.38529 Eigenvalues --- 0.39125 0.39211 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32912 -0.29715 -0.19647 -0.19335 0.19169 R17 D1 D68 R5 D60 1 0.18915 0.13678 -0.13502 0.12928 0.12542 RFO step: Lambda0=9.108616953D-08 Lambda=-4.09338490D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202199 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 -0.00010 0.00000 -0.00016 -0.00016 2.62556 R2 2.03335 -0.00001 0.00000 0.00001 0.00001 2.03336 R3 2.03040 -0.00008 0.00000 -0.00036 -0.00036 2.03005 R4 3.81942 0.00002 0.00000 -0.00067 -0.00067 3.81875 R5 5.06051 -0.00003 0.00000 -0.00160 -0.00160 5.05891 R6 4.64497 0.00000 0.00000 -0.00136 -0.00136 4.64360 R7 4.52327 -0.00003 0.00000 -0.00228 -0.00228 4.52099 R8 2.62537 -0.00002 0.00000 -0.00007 -0.00006 2.62531 R9 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03307 R10 5.25439 -0.00007 0.00000 -0.00652 -0.00652 5.24787 R11 5.24112 0.00002 0.00000 0.00653 0.00652 5.24764 R12 2.02974 0.00007 0.00000 0.00028 0.00028 2.03002 R13 2.03327 0.00001 0.00000 0.00012 0.00013 2.03340 R14 3.81771 -0.00001 0.00000 0.00047 0.00047 3.81817 R15 4.52172 0.00001 0.00000 -0.00100 -0.00100 4.52072 R16 4.64273 0.00000 0.00000 0.00097 0.00097 4.64370 R17 4.64532 0.00001 0.00000 -0.00185 -0.00185 4.64348 R18 4.52235 -0.00004 0.00000 -0.00091 -0.00091 4.52144 R19 5.25302 -0.00006 0.00000 -0.00447 -0.00447 5.24855 R20 5.24041 0.00002 0.00000 0.00749 0.00749 5.24790 R21 4.52108 0.00002 0.00000 0.00060 0.00061 4.52168 R22 4.64331 -0.00001 0.00000 -0.00061 -0.00061 4.64270 R23 2.62578 -0.00012 0.00000 -0.00030 -0.00030 2.62548 R24 2.03340 -0.00002 0.00000 -0.00004 -0.00004 2.03336 R25 2.03021 -0.00003 0.00000 -0.00016 -0.00016 2.03006 R26 2.62538 -0.00003 0.00000 -0.00032 -0.00032 2.62506 R27 2.03308 -0.00001 0.00000 0.00001 0.00001 2.03308 R28 2.02984 0.00005 0.00000 0.00007 0.00007 2.02991 R29 2.03331 0.00000 0.00000 0.00000 0.00001 2.03332 A1 2.07710 -0.00002 0.00000 -0.00018 -0.00018 2.07692 A2 2.07440 0.00002 0.00000 0.00073 0.00073 2.07513 A3 1.77815 0.00000 0.00000 -0.00068 -0.00068 1.77747 A4 1.46132 0.00002 0.00000 0.00071 0.00071 1.46203 A5 2.22256 0.00000 0.00000 -0.00044 -0.00044 2.22211 A6 1.98619 0.00000 0.00000 0.00031 0.00031 1.98650 A7 2.28783 -0.00003 0.00000 -0.00052 -0.00052 2.28731 A8 1.52146 0.00000 0.00000 -0.00170 -0.00170 1.51976 A9 1.49246 -0.00001 0.00000 0.00002 0.00002 1.49248 A10 1.43473 -0.00001 0.00000 0.00079 0.00079 1.43552 A11 2.14055 -0.00002 0.00000 0.00038 0.00038 2.14092 A12 0.85138 -0.00002 0.00000 0.00022 0.00022 0.85160 A13 0.85888 -0.00002 0.00000 0.00046 0.00046 0.85935 A14 0.76041 -0.00001 0.00000 0.00033 0.00033 0.76075 A15 2.10265 0.00000 0.00000 0.00028 0.00028 2.10293 A16 2.06321 -0.00001 0.00000 -0.00036 -0.00036 2.06285 A17 1.86619 0.00000 0.00000 0.00028 0.00028 1.86647 A18 2.06275 0.00002 0.00000 0.00018 0.00018 2.06294 A19 1.86621 -0.00002 0.00000 0.00022 0.00022 1.86643 A20 1.51625 0.00000 0.00000 -0.00131 -0.00131 1.51495 A21 1.51236 0.00001 0.00000 0.00262 0.00262 1.51499 A22 0.95573 -0.00001 0.00000 0.00091 0.00091 0.95665 A23 2.07405 0.00000 0.00000 0.00028 0.00028 2.07433 A24 2.07791 -0.00001 0.00000 -0.00065 -0.00064 2.07726 A25 1.77650 0.00001 0.00000 0.00125 0.00125 1.77775 A26 2.22132 0.00001 0.00000 0.00103 0.00102 2.22235 A27 1.98662 0.00001 0.00000 0.00002 0.00001 1.98663 A28 2.14167 0.00001 0.00000 -0.00022 -0.00023 2.14144 A29 1.43841 -0.00002 0.00000 -0.00212 -0.00212 1.43630 A30 1.49562 -0.00002 0.00000 -0.00295 -0.00295 1.49267 A31 1.51776 0.00001 0.00000 0.00161 0.00161 1.51938 A32 0.76072 0.00001 0.00000 0.00002 0.00002 0.76074 A33 1.28397 -0.00002 0.00000 -0.00239 -0.00239 1.28158 A34 0.76045 -0.00002 0.00000 0.00026 0.00026 0.76071 A35 2.22233 0.00001 0.00000 -0.00010 -0.00011 2.22222 A36 1.52128 0.00000 0.00000 -0.00146 -0.00146 1.51982 A37 1.43541 -0.00003 0.00000 -0.00016 -0.00016 1.43526 A38 1.49205 0.00000 0.00000 0.00054 0.00054 1.49259 A39 2.14132 -0.00004 0.00000 -0.00073 -0.00073 2.14059 A40 2.07692 0.00000 0.00000 0.00003 0.00003 2.07694 A41 2.07435 0.00003 0.00000 0.00075 0.00075 2.07510 A42 1.98632 -0.00002 0.00000 0.00023 0.00023 1.98656 A43 1.03744 -0.00001 0.00000 -0.00014 -0.00013 1.03731 A44 1.67851 -0.00001 0.00000 0.00098 0.00098 1.67949 A45 1.91029 0.00000 0.00000 -0.00081 -0.00081 1.90948 A46 0.95582 -0.00001 0.00000 0.00048 0.00048 0.95630 A47 1.86630 -0.00002 0.00000 0.00021 0.00021 1.86650 A48 1.51610 0.00001 0.00000 -0.00098 -0.00098 1.51512 A49 1.86631 0.00000 0.00000 -0.00011 -0.00011 1.86621 A50 1.51237 0.00000 0.00000 0.00278 0.00278 1.51515 A51 2.10262 -0.00001 0.00000 0.00067 0.00067 2.10329 A52 2.06315 0.00000 0.00000 -0.00046 -0.00046 2.06269 A53 2.06286 0.00001 0.00000 -0.00006 -0.00006 2.06281 A54 1.77656 0.00000 0.00000 0.00100 0.00099 1.77756 A55 0.76070 0.00002 0.00000 0.00009 0.00009 0.76080 A56 2.14208 0.00000 0.00000 -0.00127 -0.00128 2.14080 A57 1.49526 -0.00002 0.00000 -0.00194 -0.00194 1.49332 A58 2.22129 0.00001 0.00000 0.00106 0.00105 2.22233 A59 1.43877 -0.00002 0.00000 -0.00307 -0.00306 1.43571 A60 1.51748 0.00002 0.00000 0.00240 0.00240 1.51988 A61 2.07416 0.00001 0.00000 0.00054 0.00055 2.07471 A62 2.07783 -0.00002 0.00000 -0.00090 -0.00090 2.07693 A63 1.98656 0.00001 0.00000 0.00008 0.00008 1.98664 A64 1.27992 0.00001 0.00000 0.00200 0.00200 1.28192 A65 1.28358 -0.00001 0.00000 -0.00161 -0.00161 1.28197 D1 -3.10250 0.00002 0.00000 0.00022 0.00023 -3.10227 D2 -0.31597 0.00003 0.00000 0.00059 0.00059 -0.31538 D3 -1.98088 0.00002 0.00000 -0.00256 -0.00256 -1.98344 D4 0.62651 0.00001 0.00000 -0.00146 -0.00146 0.62505 D5 -2.87014 0.00001 0.00000 -0.00110 -0.00110 -2.87125 D6 1.74812 0.00001 0.00000 -0.00425 -0.00425 1.74388 D7 -1.19376 0.00001 0.00000 -0.00122 -0.00122 -1.19498 D8 1.59277 0.00002 0.00000 -0.00086 -0.00086 1.59191 D9 -0.07214 0.00001 0.00000 -0.00401 -0.00401 -0.07615 D10 -0.76329 0.00000 0.00000 0.00001 0.00001 -0.76328 D11 2.02324 0.00000 0.00000 0.00037 0.00037 2.02361 D12 0.35833 0.00000 0.00000 -0.00278 -0.00278 0.35555 D13 -1.17183 0.00000 0.00000 -0.00295 -0.00295 -1.17478 D14 1.61470 0.00001 0.00000 -0.00259 -0.00259 1.61211 D15 -0.05022 0.00000 0.00000 -0.00574 -0.00574 -0.05595 D16 0.85419 0.00002 0.00000 -0.00071 -0.00071 0.85348 D17 -0.00307 0.00001 0.00000 0.00323 0.00323 0.00016 D18 2.14073 0.00001 0.00000 0.00336 0.00336 2.14409 D19 3.00904 0.00001 0.00000 -0.00050 -0.00050 3.00855 D20 2.15179 0.00000 0.00000 0.00344 0.00344 2.15523 D21 -1.98760 0.00000 0.00000 0.00357 0.00357 -1.98403 D22 -2.72073 0.00001 0.00000 -0.00394 -0.00394 -2.72467 D23 2.70520 0.00001 0.00000 0.00000 0.00000 2.70520 D24 -1.43419 0.00001 0.00000 0.00013 0.00013 -1.43406 D25 2.53427 0.00001 0.00000 -0.00407 -0.00407 2.53020 D26 1.67701 0.00000 0.00000 -0.00013 -0.00013 1.67688 D27 -2.46237 0.00000 0.00000 0.00000 0.00000 -2.46238 D28 -0.62195 -0.00001 0.00000 -0.00338 -0.00339 -0.62533 D29 3.10529 -0.00001 0.00000 -0.00275 -0.00275 3.10254 D30 1.19761 -0.00001 0.00000 -0.00249 -0.00249 1.19512 D31 1.18054 -0.00003 0.00000 -0.00546 -0.00546 1.17508 D32 2.87461 -0.00001 0.00000 -0.00364 -0.00364 2.87098 D33 0.31867 -0.00001 0.00000 -0.00300 -0.00300 0.31567 D34 -1.58901 -0.00001 0.00000 -0.00274 -0.00274 -1.59175 D35 -1.60608 -0.00003 0.00000 -0.00571 -0.00571 -1.61179 D36 -1.73918 -0.00002 0.00000 -0.00500 -0.00500 -1.74418 D37 1.98806 -0.00002 0.00000 -0.00436 -0.00437 1.98369 D38 0.08038 -0.00002 0.00000 -0.00410 -0.00410 0.07628 D39 0.06331 -0.00003 0.00000 -0.00707 -0.00708 0.05624 D40 1.11688 -0.00001 0.00000 0.00205 0.00205 1.11893 D41 -3.09729 0.00000 0.00000 0.00185 0.00185 -3.09544 D42 1.64814 -0.00001 0.00000 -0.00225 -0.00225 1.64589 D43 -1.12332 0.00002 0.00000 0.00389 0.00390 -1.11943 D44 3.09160 0.00003 0.00000 0.00342 0.00342 3.09502 D45 -1.64633 0.00002 0.00000 -0.00006 -0.00006 -1.64639 D46 1.38628 0.00001 0.00000 0.00081 0.00081 1.38709 D47 -2.31177 0.00000 0.00000 -0.00002 -0.00001 -2.31179 D48 -0.55388 -0.00002 0.00000 -0.00403 -0.00402 -0.55791 D49 -0.85851 0.00001 0.00000 0.00079 0.00080 -0.85771 D50 -0.96462 0.00002 0.00000 0.00498 0.00498 -0.95964 D51 2.02659 0.00001 0.00000 0.00243 0.00243 2.02902 D52 -1.18515 0.00003 0.00000 -0.00014 -0.00014 -1.18530 D53 -1.64644 0.00004 0.00000 -0.00051 -0.00051 -1.64695 D54 -1.12330 0.00002 0.00000 0.00305 0.00305 -1.12025 D55 3.09167 0.00002 0.00000 0.00267 0.00267 3.09434 D56 -0.05040 0.00001 0.00000 -0.00520 -0.00520 -0.05559 D57 -1.17206 0.00000 0.00000 -0.00258 -0.00258 -1.17464 D58 1.61457 0.00000 0.00000 -0.00211 -0.00211 1.61246 D59 -1.98040 0.00001 0.00000 -0.00289 -0.00289 -1.98329 D60 -3.10207 0.00001 0.00000 -0.00028 -0.00027 -3.10234 D61 -0.31543 0.00001 0.00000 0.00019 0.00019 -0.31525 D62 1.74873 0.00000 0.00000 -0.00482 -0.00482 1.74391 D63 0.62707 0.00000 0.00000 -0.00220 -0.00220 0.62487 D64 -2.86949 0.00000 0.00000 -0.00173 -0.00174 -2.87122 D65 0.85730 -0.00002 0.00000 0.00051 0.00051 0.85781 D66 0.56037 -0.00001 0.00000 -0.00169 -0.00169 0.55868 D67 -1.38695 -0.00002 0.00000 0.00052 0.00052 -1.38643 D68 2.31314 -0.00004 0.00000 -0.00123 -0.00123 2.31192 D69 0.43525 -0.00002 0.00000 -0.00362 -0.00362 0.43163 D70 0.41829 -0.00003 0.00000 -0.00661 -0.00661 0.41168 D71 -1.38479 -0.00001 0.00000 -0.00341 -0.00341 -1.38821 D72 2.34250 -0.00001 0.00000 -0.00293 -0.00294 2.33956 D73 0.08038 0.00000 0.00000 -0.00434 -0.00434 0.07603 D74 0.06342 -0.00002 0.00000 -0.00733 -0.00733 0.05609 D75 -1.73967 0.00000 0.00000 -0.00413 -0.00413 -1.74380 D76 1.98762 0.00000 0.00000 -0.00365 -0.00365 1.98396 D77 1.19777 -0.00001 0.00000 -0.00289 -0.00289 1.19488 D78 1.18081 -0.00003 0.00000 -0.00588 -0.00588 1.17493 D79 -0.62228 -0.00001 0.00000 -0.00268 -0.00268 -0.62496 D80 3.10501 -0.00001 0.00000 -0.00220 -0.00221 3.10281 D81 -1.58892 -0.00001 0.00000 -0.00327 -0.00327 -1.59219 D82 -1.60588 -0.00003 0.00000 -0.00626 -0.00626 -1.61214 D83 2.87422 -0.00001 0.00000 -0.00306 -0.00306 2.87115 D84 0.31832 -0.00001 0.00000 -0.00259 -0.00259 0.31573 D85 -0.55396 -0.00002 0.00000 -0.00394 -0.00393 -0.55790 D86 -0.85844 0.00000 0.00000 0.00051 0.00053 -0.85792 D87 1.38654 0.00000 0.00000 0.00007 0.00007 1.38661 D88 -2.31157 0.00000 0.00000 -0.00072 -0.00071 -2.31228 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010466 0.001800 NO RMS Displacement 0.002022 0.001200 NO Predicted change in Energy=-2.001005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954203 -0.463034 0.021091 2 6 0 -1.595053 -1.652453 -0.600748 3 6 0 -1.820318 -2.871591 0.026138 4 1 0 -1.802416 0.465288 -0.501379 5 1 0 -1.850455 -0.382759 1.087306 6 1 0 -1.458749 -1.647090 -1.667918 7 1 0 -1.708096 -2.934600 1.092641 8 1 0 -1.566358 -3.779780 -0.492060 9 6 0 -3.971730 -0.575480 -0.002553 10 6 0 -4.196793 -1.794892 0.624067 11 6 0 -3.837534 -2.984119 0.002505 12 1 0 -4.225891 0.332335 0.516161 13 1 0 -4.083225 -0.511547 -1.069097 14 1 0 -4.333392 -1.800245 1.691207 15 1 0 -3.941213 -3.064049 -1.063667 16 1 0 -3.989766 -3.912424 0.524827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389385 0.000000 3 C 2.412280 1.389254 0.000000 4 H 1.076009 2.130187 3.378365 0.000000 5 H 1.074254 2.127646 2.705784 1.801502 0.000000 6 H 2.121371 1.075852 2.121310 2.437429 3.056669 7 H 2.705074 2.127028 1.074241 3.756200 2.555815 8 H 3.378543 2.130295 1.076026 4.251636 3.756975 9 C 2.020796 2.676994 3.146668 2.457223 2.392643 10 C 2.677057 2.879151 2.676646 3.479667 2.777412 11 C 3.146927 2.676933 2.020491 4.036584 3.448529 12 H 2.457290 3.479680 4.036340 2.631786 2.545636 13 H 2.392404 2.777051 3.448202 2.545309 3.106754 14 H 3.199681 3.573989 3.199340 4.043007 2.922146 15 H 3.448215 2.776934 2.392261 4.164954 4.023341 16 H 4.036776 3.479805 2.457343 5.000196 4.165522 6 7 8 9 10 6 H 0.000000 7 H 3.056230 0.000000 8 H 2.437742 1.801581 0.000000 9 C 3.199510 3.448034 4.036455 0.000000 10 C 3.573783 2.777069 3.479182 1.389342 0.000000 11 C 3.199465 2.392772 2.456810 2.412380 1.389124 12 H 4.042944 4.164671 4.999911 1.076006 2.130161 13 H 2.921630 4.023125 4.165206 1.074260 2.127598 14 H 4.423884 2.921853 4.042486 2.121243 1.075861 15 H 2.921561 3.106965 2.545377 2.705526 2.127093 16 H 4.043008 2.546482 2.631456 3.378410 2.129942 11 12 13 14 15 11 C 0.000000 12 H 3.378391 0.000000 13 H 2.705976 1.801536 0.000000 14 H 2.121119 2.437249 3.056567 0.000000 15 H 1.074180 3.756637 2.556456 3.056196 0.000000 16 H 1.075986 4.251330 3.757033 2.437176 1.801502 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 -0.979120 1.204691 -0.256823 2 6 0 -1.412568 -0.002234 0.277823 3 6 0 -0.975148 -1.207586 -0.256797 4 1 0 -1.304033 2.123719 0.198824 5 1 0 -0.825112 1.277096 -1.317511 6 1 0 -1.804010 -0.002846 1.279937 7 1 0 -0.821399 -1.278717 -1.317596 8 1 0 -1.297013 -2.127911 0.198437 9 6 0 0.975317 1.207668 0.256775 10 6 0 1.412492 0.002030 -0.277631 11 6 0 0.978996 -1.204710 0.256715 12 1 0 1.297523 2.127629 -0.198906 13 1 0 0.820804 1.279678 1.317423 14 1 0 1.804211 0.002669 -1.279645 15 1 0 0.824912 -1.276774 1.317341 16 1 0 1.304303 -2.123696 -0.198680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906278 4.0332635 2.4715265 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7541614430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322319 A.U. after 10 cycles Convg = 0.8490D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004545 -0.000056201 -0.000119627 2 6 -0.000065114 0.000105903 0.000071324 3 6 0.000019464 -0.000046402 -0.000011000 4 1 0.000008691 -0.000003035 0.000016486 5 1 0.000000855 -0.000036430 -0.000015506 6 1 0.000001059 0.000007825 0.000006238 7 1 -0.000041977 -0.000038944 0.000007216 8 1 0.000020647 0.000031346 0.000015404 9 6 0.000025923 -0.000041117 0.000067768 10 6 -0.000009574 0.000210991 0.000017526 11 6 0.000044323 -0.000070531 0.000000521 12 1 -0.000009515 -0.000004936 -0.000016239 13 1 -0.000012087 -0.000027940 0.000023005 14 1 -0.000006728 0.000002605 -0.000006736 15 1 0.000002532 -0.000017560 -0.000044660 16 1 0.000016956 -0.000015572 -0.000011721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210991 RMS 0.000048177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094845 RMS 0.000014867 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02948 0.00245 0.00591 0.00767 0.01036 Eigenvalues --- 0.01090 0.01167 0.01219 0.01345 0.01372 Eigenvalues --- 0.01424 0.01554 0.01573 0.01822 0.01890 Eigenvalues --- 0.02123 0.02486 0.03132 0.03569 0.03978 Eigenvalues --- 0.04847 0.05224 0.05323 0.06532 0.06854 Eigenvalues --- 0.07574 0.08030 0.09262 0.22542 0.22778 Eigenvalues --- 0.24363 0.27492 0.28687 0.29380 0.31209 Eigenvalues --- 0.31747 0.33375 0.34608 0.36047 0.38525 Eigenvalues --- 0.39125 0.39206 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32943 -0.29654 -0.19566 -0.19346 0.19038 R17 D1 D68 R5 R15 1 0.18771 0.13705 -0.13682 0.12808 -0.12586 RFO step: Lambda0=2.896819209D-08 Lambda=-6.03155249D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037006 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62556 -0.00008 0.00000 -0.00043 -0.00043 2.62513 R2 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R3 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03002 R4 3.81875 0.00001 0.00000 -0.00050 -0.00050 3.81825 R5 5.05891 -0.00002 0.00000 -0.00043 -0.00043 5.05848 R6 4.64360 0.00001 0.00000 -0.00021 -0.00021 4.64339 R7 4.52099 0.00000 0.00000 0.00015 0.00015 4.52114 R8 2.62531 0.00003 0.00000 0.00010 0.00010 2.62541 R9 2.03307 -0.00001 0.00000 0.00001 0.00001 2.03308 R10 5.24787 -0.00002 0.00000 -0.00057 -0.00057 5.24730 R11 5.24764 0.00001 0.00000 0.00021 0.00021 5.24785 R12 2.03002 0.00000 0.00000 -0.00007 -0.00007 2.02995 R13 2.03340 -0.00002 0.00000 -0.00012 -0.00012 2.03328 R14 3.81817 -0.00001 0.00000 -0.00025 -0.00025 3.81793 R15 4.52072 0.00001 0.00000 -0.00006 -0.00006 4.52066 R16 4.64370 -0.00001 0.00000 -0.00070 -0.00070 4.64300 R17 4.64348 0.00001 0.00000 -0.00014 -0.00014 4.64334 R18 4.52144 0.00000 0.00000 -0.00021 -0.00021 4.52123 R19 5.24855 -0.00003 0.00000 -0.00083 -0.00083 5.24772 R20 5.24790 0.00002 0.00000 0.00036 0.00036 5.24826 R21 4.52168 -0.00001 0.00000 -0.00192 -0.00192 4.51976 R22 4.64270 -0.00001 0.00000 0.00116 0.00116 4.64386 R23 2.62548 -0.00006 0.00000 -0.00029 -0.00029 2.62518 R24 2.03336 -0.00001 0.00000 0.00000 0.00000 2.03336 R25 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R26 2.62506 0.00009 0.00000 0.00068 0.00068 2.62575 R27 2.03308 -0.00001 0.00000 -0.00003 -0.00003 2.03305 R28 2.02991 0.00002 0.00000 0.00017 0.00017 2.03007 R29 2.03332 0.00001 0.00000 0.00009 0.00009 2.03340 A1 2.07692 0.00000 0.00000 0.00016 0.00016 2.07708 A2 2.07513 -0.00002 0.00000 -0.00055 -0.00055 2.07458 A3 1.77747 0.00001 0.00000 0.00004 0.00004 1.77751 A4 1.46203 0.00002 0.00000 0.00016 0.00016 1.46219 A5 2.22211 0.00001 0.00000 0.00006 0.00006 2.22217 A6 1.98650 0.00001 0.00000 0.00017 0.00017 1.98667 A7 2.28731 -0.00001 0.00000 0.00019 0.00019 2.28750 A8 1.51976 0.00000 0.00000 -0.00011 -0.00011 1.51965 A9 1.49248 0.00001 0.00000 0.00056 0.00056 1.49304 A10 1.43552 0.00001 0.00000 0.00051 0.00051 1.43603 A11 2.14092 0.00000 0.00000 0.00018 0.00018 2.14111 A12 0.85160 -0.00001 0.00000 0.00005 0.00005 0.85165 A13 0.85935 -0.00001 0.00000 -0.00017 -0.00017 0.85917 A14 0.76075 -0.00001 0.00000 0.00000 0.00000 0.76075 A15 2.10293 0.00002 0.00000 0.00051 0.00051 2.10344 A16 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A17 1.86647 0.00002 0.00000 0.00010 0.00010 1.86657 A18 2.06294 -0.00001 0.00000 -0.00031 -0.00031 2.06263 A19 1.86643 0.00000 0.00000 0.00001 0.00001 1.86644 A20 1.51495 0.00000 0.00000 0.00026 0.00026 1.51521 A21 1.51499 -0.00001 0.00000 0.00037 0.00037 1.51536 A22 0.95665 0.00000 0.00000 -0.00016 -0.00016 0.95648 A23 2.07433 0.00000 0.00000 0.00094 0.00094 2.07527 A24 2.07726 0.00000 0.00000 -0.00047 -0.00047 2.07679 A25 1.77775 -0.00001 0.00000 -0.00022 -0.00022 1.77753 A26 2.22235 0.00000 0.00000 -0.00011 -0.00011 2.22224 A27 1.98663 0.00000 0.00000 -0.00028 -0.00028 1.98635 A28 2.14144 0.00000 0.00000 -0.00103 -0.00103 2.14041 A29 1.43630 0.00000 0.00000 -0.00134 -0.00134 1.43496 A30 1.49267 0.00000 0.00000 0.00041 0.00041 1.49308 A31 1.51938 0.00001 0.00000 0.00100 0.00100 1.52037 A32 0.76074 0.00000 0.00000 0.00004 0.00004 0.76078 A33 1.28158 0.00001 0.00000 0.00034 0.00034 1.28191 A34 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A35 2.22222 0.00000 0.00000 0.00010 0.00010 2.22232 A36 1.51982 0.00000 0.00000 -0.00015 -0.00015 1.51967 A37 1.43526 0.00000 0.00000 0.00068 0.00068 1.43594 A38 1.49259 0.00001 0.00000 0.00052 0.00052 1.49311 A39 2.14059 0.00000 0.00000 0.00046 0.00046 2.14104 A40 2.07694 0.00001 0.00000 0.00019 0.00019 2.07713 A41 2.07510 0.00000 0.00000 -0.00053 -0.00053 2.07457 A42 1.98656 -0.00001 0.00000 0.00000 0.00000 1.98656 A43 1.03731 0.00000 0.00000 0.00049 0.00049 1.03780 A44 1.67949 -0.00002 0.00000 -0.00026 -0.00026 1.67923 A45 1.90948 0.00001 0.00000 0.00019 0.00019 1.90967 A46 0.95630 0.00000 0.00000 0.00041 0.00041 0.95671 A47 1.86650 -0.00002 0.00000 -0.00044 -0.00044 1.86606 A48 1.51512 0.00001 0.00000 0.00015 0.00015 1.51527 A49 1.86621 0.00001 0.00000 0.00037 0.00037 1.86658 A50 1.51515 0.00000 0.00000 0.00035 0.00035 1.51549 A51 2.10329 -0.00001 0.00000 -0.00030 -0.00030 2.10300 A52 2.06269 0.00000 0.00000 0.00022 0.00022 2.06291 A53 2.06281 0.00000 0.00000 0.00004 0.00004 2.06285 A54 1.77756 -0.00001 0.00000 0.00039 0.00039 1.77795 A55 0.76080 0.00000 0.00000 -0.00007 -0.00007 0.76073 A56 2.14080 0.00000 0.00000 0.00019 0.00019 2.14099 A57 1.49332 0.00000 0.00000 -0.00082 -0.00082 1.49251 A58 2.22233 -0.00002 0.00000 0.00015 0.00015 2.22248 A59 1.43571 0.00000 0.00000 -0.00022 -0.00022 1.43549 A60 1.51988 0.00000 0.00000 0.00006 0.00006 1.51994 A61 2.07471 0.00000 0.00000 0.00005 0.00005 2.07476 A62 2.07693 0.00002 0.00000 0.00019 0.00019 2.07712 A63 1.98664 -0.00001 0.00000 -0.00032 -0.00032 1.98632 A64 1.28192 0.00000 0.00000 -0.00006 -0.00006 1.28186 A65 1.28197 -0.00001 0.00000 -0.00039 -0.00039 1.28158 D1 -3.10227 -0.00001 0.00000 -0.00038 -0.00038 -3.10266 D2 -0.31538 0.00000 0.00000 0.00008 0.00008 -0.31530 D3 -1.98344 0.00000 0.00000 -0.00041 -0.00041 -1.98385 D4 0.62505 0.00001 0.00000 -0.00003 -0.00003 0.62501 D5 -2.87125 0.00001 0.00000 0.00043 0.00043 -2.87082 D6 1.74388 0.00002 0.00000 -0.00006 -0.00006 1.74381 D7 -1.19498 0.00001 0.00000 -0.00004 -0.00004 -1.19502 D8 1.59191 0.00001 0.00000 0.00042 0.00042 1.59234 D9 -0.07615 0.00002 0.00000 -0.00007 -0.00007 -0.07622 D10 -0.76328 0.00000 0.00000 0.00001 0.00001 -0.76327 D11 2.02361 0.00000 0.00000 0.00047 0.00047 2.02409 D12 0.35555 0.00001 0.00000 -0.00002 -0.00002 0.35553 D13 -1.17478 0.00000 0.00000 -0.00033 -0.00033 -1.17512 D14 1.61211 0.00001 0.00000 0.00013 0.00013 1.61224 D15 -0.05595 0.00001 0.00000 -0.00036 -0.00036 -0.05631 D16 0.85348 0.00000 0.00000 -0.00050 -0.00050 0.85298 D17 0.00016 0.00000 0.00000 0.00008 0.00008 0.00024 D18 2.14409 -0.00001 0.00000 0.00007 0.00007 2.14416 D19 3.00855 0.00001 0.00000 -0.00004 -0.00004 3.00851 D20 2.15523 0.00001 0.00000 0.00055 0.00055 2.15578 D21 -1.98403 0.00001 0.00000 0.00053 0.00053 -1.98350 D22 -2.72467 0.00000 0.00000 -0.00082 -0.00082 -2.72549 D23 2.70520 0.00000 0.00000 -0.00024 -0.00024 2.70496 D24 -1.43406 0.00000 0.00000 -0.00026 -0.00026 -1.43432 D25 2.53020 0.00000 0.00000 -0.00089 -0.00089 2.52932 D26 1.67688 0.00000 0.00000 -0.00030 -0.00030 1.67658 D27 -2.46238 0.00000 0.00000 -0.00032 -0.00032 -2.46269 D28 -0.62533 0.00002 0.00000 0.00056 0.00056 -0.62477 D29 3.10254 0.00001 0.00000 0.00033 0.00033 3.10287 D30 1.19512 0.00001 0.00000 -0.00040 -0.00040 1.19472 D31 1.17508 0.00001 0.00000 -0.00062 -0.00062 1.17446 D32 2.87098 0.00001 0.00000 0.00004 0.00004 2.87102 D33 0.31567 0.00001 0.00000 -0.00019 -0.00019 0.31547 D34 -1.59175 0.00000 0.00000 -0.00092 -0.00092 -1.59267 D35 -1.61179 0.00000 0.00000 -0.00114 -0.00114 -1.61293 D36 -1.74418 0.00001 0.00000 0.00025 0.00025 -1.74393 D37 1.98369 0.00001 0.00000 0.00001 0.00001 1.98371 D38 0.07628 0.00000 0.00000 -0.00072 -0.00072 0.07556 D39 0.05624 0.00000 0.00000 -0.00094 -0.00094 0.05530 D40 1.11893 0.00002 0.00000 0.00122 0.00122 1.12015 D41 -3.09544 0.00001 0.00000 0.00098 0.00098 -3.09446 D42 1.64589 0.00002 0.00000 0.00070 0.00070 1.64659 D43 -1.11943 -0.00001 0.00000 0.00003 0.00003 -1.11940 D44 3.09502 0.00000 0.00000 -0.00007 -0.00007 3.09495 D45 -1.64639 0.00001 0.00000 -0.00001 -0.00001 -1.64639 D46 1.38709 -0.00003 0.00000 -0.00088 -0.00088 1.38621 D47 -2.31179 -0.00003 0.00000 -0.00074 -0.00074 -2.31253 D48 -0.55791 -0.00002 0.00000 -0.00099 -0.00099 -0.55890 D49 -0.85771 -0.00002 0.00000 -0.00020 -0.00020 -0.85791 D50 -0.95964 0.00001 0.00000 0.00061 0.00061 -0.95903 D51 2.02902 0.00001 0.00000 0.00073 0.00073 2.02976 D52 -1.18530 0.00002 0.00000 0.00109 0.00109 -1.18421 D53 -1.64695 0.00002 0.00000 0.00118 0.00118 -1.64577 D54 -1.12025 0.00002 0.00000 0.00164 0.00164 -1.11861 D55 3.09434 0.00001 0.00000 0.00126 0.00126 3.09560 D56 -0.05559 0.00000 0.00000 -0.00094 -0.00095 -0.05654 D57 -1.17464 0.00001 0.00000 -0.00013 -0.00013 -1.17477 D58 1.61246 0.00001 0.00000 -0.00024 -0.00024 1.61221 D59 -1.98329 -0.00001 0.00000 -0.00099 -0.00099 -1.98428 D60 -3.10234 0.00000 0.00000 -0.00017 -0.00017 -3.10251 D61 -0.31525 0.00000 0.00000 -0.00029 -0.00029 -0.31553 D62 1.74391 0.00000 0.00000 -0.00035 -0.00036 1.74356 D63 0.62487 0.00001 0.00000 0.00046 0.00046 0.62533 D64 -2.87122 0.00001 0.00000 0.00035 0.00035 -2.87088 D65 0.85781 -0.00002 0.00000 0.00001 0.00001 0.85782 D66 0.55868 -0.00002 0.00000 -0.00079 -0.00079 0.55789 D67 -1.38643 -0.00002 0.00000 -0.00037 -0.00037 -1.38680 D68 2.31192 -0.00001 0.00000 0.00016 0.00016 2.31207 D69 0.43163 0.00000 0.00000 -0.00015 -0.00015 0.43148 D70 0.41168 0.00000 0.00000 -0.00062 -0.00062 0.41106 D71 -1.38821 0.00001 0.00000 -0.00046 -0.00046 -1.38867 D72 2.33956 0.00000 0.00000 -0.00021 -0.00021 2.33935 D73 0.07603 0.00000 0.00000 -0.00028 -0.00028 0.07575 D74 0.05609 0.00000 0.00000 -0.00075 -0.00075 0.05534 D75 -1.74380 0.00000 0.00000 -0.00059 -0.00059 -1.74440 D76 1.98396 0.00000 0.00000 -0.00034 -0.00034 1.98362 D77 1.19488 0.00000 0.00000 -0.00030 -0.00030 1.19457 D78 1.17493 -0.00001 0.00000 -0.00077 -0.00077 1.17416 D79 -0.62496 0.00000 0.00000 -0.00061 -0.00061 -0.62557 D80 3.10281 0.00000 0.00000 -0.00036 -0.00036 3.10245 D81 -1.59219 0.00000 0.00000 -0.00023 -0.00023 -1.59242 D82 -1.61214 0.00000 0.00000 -0.00069 -0.00069 -1.61283 D83 2.87115 0.00001 0.00000 -0.00054 -0.00054 2.87062 D84 0.31573 0.00000 0.00000 -0.00028 -0.00028 0.31545 D85 -0.55790 -0.00001 0.00000 -0.00105 -0.00105 -0.55895 D86 -0.85792 0.00000 0.00000 0.00018 0.00018 -0.85774 D87 1.38661 -0.00002 0.00000 0.00023 0.00023 1.38685 D88 -2.31228 0.00000 0.00000 0.00015 0.00015 -2.31213 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-2.870977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954385 -0.462997 0.021090 2 6 0 -1.595263 -1.652270 -0.600537 3 6 0 -1.820240 -2.871742 0.025922 4 1 0 -1.802346 0.465379 -0.501175 5 1 0 -1.850479 -0.383189 1.087311 6 1 0 -1.458527 -1.646870 -1.667656 7 1 0 -1.708750 -2.935971 1.092391 8 1 0 -1.565642 -3.779342 -0.492866 9 6 0 -3.971650 -0.575361 -0.002599 10 6 0 -4.196904 -1.794401 0.624329 11 6 0 -3.837349 -2.983966 0.002778 12 1 0 -4.225956 0.332756 0.515519 13 1 0 -4.083458 -0.512248 -1.069138 14 1 0 -4.333660 -1.799617 1.691435 15 1 0 -3.941328 -3.064248 -1.063428 16 1 0 -3.989251 -3.912353 0.525144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389158 0.000000 3 C 2.412482 1.389308 0.000000 4 H 1.075992 2.130069 3.378539 0.000000 5 H 1.074241 2.127095 2.705616 1.801575 0.000000 6 H 2.121154 1.075858 2.121169 2.437310 3.056200 7 H 2.706219 2.127621 1.074202 3.757312 2.556719 8 H 3.378375 2.130001 1.075964 4.251324 3.756588 9 C 2.020530 2.676654 3.146863 2.457152 2.392530 10 C 2.676831 2.879068 2.677178 3.479551 2.776974 11 C 3.146613 2.676630 2.020360 4.036482 3.447885 12 H 2.457177 3.479433 4.036828 2.631567 2.546058 13 H 2.392482 2.776752 3.447974 2.545939 3.106947 14 H 3.199617 3.574026 3.200103 4.042932 2.921886 15 H 3.448279 2.777043 2.392228 4.165290 4.023109 16 H 4.036435 3.479412 2.456970 5.000042 4.164778 6 7 8 9 10 6 H 0.000000 7 H 3.056510 0.000000 8 H 2.437016 1.801331 0.000000 9 C 3.199427 3.448507 4.036673 0.000000 10 C 3.574027 2.777260 3.480180 1.389187 0.000000 11 C 3.199527 2.391755 2.457424 2.412353 1.389486 12 H 4.042751 4.165775 5.000346 1.076009 2.130137 13 H 2.921618 4.023167 4.164780 1.074238 2.127115 14 H 4.424163 2.922380 4.043810 2.121228 1.075846 15 H 2.922047 3.106190 2.545738 2.705705 2.127523 16 H 4.042939 2.544754 2.632093 3.378512 2.130418 11 12 13 14 15 11 C 0.000000 12 H 3.378545 0.000000 13 H 2.705359 1.801520 0.000000 14 H 2.121455 2.437498 3.056253 0.000000 15 H 1.074268 3.756824 2.555962 3.056548 0.000000 16 H 1.076031 4.251715 3.756505 2.437726 1.801427 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 -0.975169 1.207691 -0.256898 2 6 0 -1.412377 0.002302 0.277561 3 6 0 -0.979039 -1.204788 -0.256599 4 1 0 -1.297451 2.127795 0.198406 5 1 0 -0.820947 1.279084 -1.317611 6 1 0 -1.804336 0.002981 1.279478 7 1 0 -0.824635 -1.277632 -1.317148 8 1 0 -1.304622 -2.123523 0.199056 9 6 0 0.978944 1.204647 0.256890 10 6 0 1.412642 -0.001999 -0.277666 11 6 0 0.975048 -1.207703 0.256620 12 1 0 1.304055 2.123883 -0.198195 13 1 0 0.824889 1.276394 1.317601 14 1 0 1.804607 -0.002493 -1.279568 15 1 0 0.820926 -1.279564 1.317343 16 1 0 1.297222 -2.127826 -0.198815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905325 4.0336484 2.4715432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565926649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322327 A.U. after 10 cycles Convg = 0.9807D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028263 0.000009961 0.000024301 2 6 0.000052300 -0.000040051 -0.000032945 3 6 -0.000092869 0.000016933 -0.000005337 4 1 0.000001095 0.000000498 0.000008806 5 1 -0.000032198 0.000023222 0.000000090 6 1 -0.000003824 0.000001394 0.000001596 7 1 0.000048100 0.000050534 0.000023947 8 1 -0.000019478 -0.000030409 -0.000011396 9 6 -0.000067356 0.000029360 -0.000001502 10 6 0.000075473 -0.000171525 -0.000043155 11 6 -0.000015100 0.000052158 0.000030430 12 1 0.000003101 -0.000009756 -0.000007488 13 1 0.000031226 0.000020550 -0.000004399 14 1 0.000009401 -0.000005156 0.000001549 15 1 -0.000002451 0.000020058 0.000016380 16 1 -0.000015684 0.000032230 -0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171525 RMS 0.000039347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098468 RMS 0.000012243 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02935 -0.00180 0.00581 0.00776 0.01071 Eigenvalues --- 0.01095 0.01171 0.01231 0.01362 0.01374 Eigenvalues --- 0.01455 0.01570 0.01637 0.01820 0.02075 Eigenvalues --- 0.02257 0.02511 0.03141 0.03861 0.04005 Eigenvalues --- 0.04879 0.05245 0.05405 0.06565 0.06864 Eigenvalues --- 0.07595 0.08038 0.09279 0.22691 0.23201 Eigenvalues --- 0.24497 0.27504 0.28722 0.29460 0.31241 Eigenvalues --- 0.31750 0.33386 0.34606 0.36063 0.38573 Eigenvalues --- 0.39126 0.39225 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R6 R22 1 0.33050 -0.29549 -0.19689 0.18947 -0.18779 R17 D68 D1 R5 D60 1 0.18749 -0.13914 0.13615 0.12831 0.12773 RFO step: Lambda0=1.866129576D-09 Lambda=-1.80015257D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.03931375 RMS(Int)= 0.00200775 Iteration 2 RMS(Cart)= 0.00109925 RMS(Int)= 0.00095634 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00095634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62513 0.00003 0.00000 0.00553 0.00683 2.63196 R2 2.03333 0.00000 0.00000 0.00029 0.00090 2.03423 R3 2.03002 0.00000 0.00000 -0.00161 -0.00157 2.02845 R4 3.81825 0.00001 0.00000 -0.01602 -0.01643 3.80182 R5 5.05848 0.00001 0.00000 -0.04785 -0.04929 5.00918 R6 4.64339 0.00000 0.00000 -0.00902 -0.00895 4.63445 R7 4.52114 0.00000 0.00000 -0.00595 -0.00523 4.51590 R8 2.62541 -0.00001 0.00000 0.00144 0.00329 2.62870 R9 2.03308 0.00000 0.00000 -0.00057 -0.00057 2.03251 R10 5.24730 0.00000 0.00000 -0.10247 -0.10385 5.14346 R11 5.24785 0.00000 0.00000 0.13695 0.13531 5.38316 R12 2.02995 0.00001 0.00000 0.00184 0.00210 2.03204 R13 2.03328 0.00002 0.00000 0.00480 0.00585 2.03913 R14 3.81793 -0.00001 0.00000 -0.02862 -0.02948 3.78845 R15 4.52066 -0.00001 0.00000 -0.01470 -0.01435 4.50631 R16 4.64300 -0.00001 0.00000 -0.02645 -0.02611 4.61689 R17 4.64334 0.00000 0.00000 -0.00827 -0.00779 4.63555 R18 4.52123 -0.00001 0.00000 -0.01974 -0.01924 4.50199 R19 5.24772 0.00001 0.00000 -0.11649 -0.11720 5.13052 R20 5.24826 -0.00003 0.00000 0.07150 0.07010 5.31836 R21 4.51976 0.00002 0.00000 -0.04753 -0.04699 4.47277 R22 4.64386 0.00000 0.00000 -0.00428 -0.00431 4.63955 R23 2.62518 0.00003 0.00000 0.00300 0.00456 2.62974 R24 2.03336 -0.00001 0.00000 -0.00096 -0.00026 2.03310 R25 2.03002 0.00000 0.00000 0.00049 0.00072 2.03074 R26 2.62575 -0.00010 0.00000 -0.01328 -0.01140 2.61435 R27 2.03305 0.00000 0.00000 0.00040 0.00040 2.03346 R28 2.03007 0.00000 0.00000 -0.00255 -0.00234 2.02774 R29 2.03340 -0.00002 0.00000 -0.00203 -0.00106 2.03234 A1 2.07708 0.00000 0.00000 -0.00004 0.00013 2.07721 A2 2.07458 0.00002 0.00000 0.01509 0.01575 2.09033 A3 1.77751 -0.00001 0.00000 -0.01337 -0.01484 1.76267 A4 1.46219 -0.00001 0.00000 0.01497 0.01472 1.47691 A5 2.22217 -0.00001 0.00000 -0.01144 -0.01444 2.20773 A6 1.98667 -0.00001 0.00000 -0.00789 -0.00836 1.97831 A7 2.28750 0.00001 0.00000 0.01403 0.01313 2.30063 A8 1.51965 0.00000 0.00000 -0.02460 -0.02368 1.49597 A9 1.49304 0.00000 0.00000 0.03104 0.03174 1.52478 A10 1.43603 -0.00001 0.00000 0.02190 0.02261 1.45864 A11 2.14111 -0.00001 0.00000 0.00264 0.00183 2.14294 A12 0.85165 0.00000 0.00000 0.00812 0.00885 0.86051 A13 0.85917 0.00001 0.00000 0.00754 0.00815 0.86732 A14 0.76075 0.00000 0.00000 0.00066 0.00062 0.76137 A15 2.10344 -0.00002 0.00000 -0.00012 -0.00137 2.10207 A16 2.06282 0.00000 0.00000 -0.00297 -0.00296 2.05985 A17 1.86657 -0.00001 0.00000 -0.00898 -0.01005 1.85652 A18 2.06263 0.00001 0.00000 0.00638 0.00731 2.06994 A19 1.86644 -0.00001 0.00000 -0.01410 -0.01611 1.85034 A20 1.51521 0.00000 0.00000 -0.01176 -0.01124 1.50397 A21 1.51536 0.00001 0.00000 0.06837 0.06812 1.58348 A22 0.95648 -0.00001 0.00000 -0.00353 -0.00259 0.95389 A23 2.07527 -0.00001 0.00000 -0.00288 -0.00226 2.07300 A24 2.07679 0.00000 0.00000 -0.01028 -0.00988 2.06691 A25 1.77753 0.00001 0.00000 0.03269 0.03135 1.80888 A26 2.22224 0.00000 0.00000 0.03297 0.02927 2.25150 A27 1.98635 0.00000 0.00000 -0.00477 -0.00600 1.98035 A28 2.14041 0.00001 0.00000 -0.01938 -0.02100 2.11941 A29 1.43496 0.00001 0.00000 -0.04916 -0.04764 1.38732 A30 1.49308 0.00000 0.00000 -0.02125 -0.02026 1.47282 A31 1.52037 0.00000 0.00000 0.04303 0.04336 1.56373 A32 0.76078 0.00000 0.00000 0.00391 0.00359 0.76437 A33 1.28191 -0.00002 0.00000 -0.02975 -0.03055 1.25136 A34 0.76077 0.00000 0.00000 0.00004 -0.00005 0.76072 A35 2.22232 -0.00001 0.00000 -0.01654 -0.01897 2.20336 A36 1.51967 0.00000 0.00000 -0.02472 -0.02402 1.49564 A37 1.43594 0.00000 0.00000 0.03153 0.03238 1.46832 A38 1.49311 0.00000 0.00000 0.02734 0.02779 1.52090 A39 2.14104 0.00000 0.00000 0.01145 0.01074 2.15178 A40 2.07713 0.00000 0.00000 0.00608 0.00649 2.08362 A41 2.07457 0.00000 0.00000 0.00219 0.00259 2.07716 A42 1.98656 0.00000 0.00000 -0.00219 -0.00281 1.98375 A43 1.03780 0.00000 0.00000 0.00311 0.00383 1.04163 A44 1.67923 0.00001 0.00000 0.01936 0.01829 1.69753 A45 1.90967 -0.00001 0.00000 -0.03287 -0.03317 1.87650 A46 0.95671 0.00000 0.00000 0.01525 0.01624 0.97295 A47 1.86606 0.00002 0.00000 0.00860 0.00736 1.87343 A48 1.51527 0.00000 0.00000 -0.03947 -0.03951 1.47576 A49 1.86658 0.00000 0.00000 0.00798 0.00622 1.87280 A50 1.51549 -0.00001 0.00000 0.03551 0.03600 1.55150 A51 2.10300 0.00001 0.00000 0.00372 0.00239 2.10539 A52 2.06291 0.00000 0.00000 -0.00556 -0.00521 2.05770 A53 2.06285 0.00000 0.00000 0.00191 0.00259 2.06544 A54 1.77795 0.00001 0.00000 0.02049 0.01888 1.79683 A55 0.76073 0.00001 0.00000 0.00427 0.00413 0.76486 A56 2.14099 0.00000 0.00000 0.00702 0.00512 2.14611 A57 1.49251 0.00000 0.00000 -0.03944 -0.03829 1.45422 A58 2.22248 0.00001 0.00000 0.01931 0.01596 2.23844 A59 1.43549 0.00000 0.00000 -0.02447 -0.02321 1.41228 A60 1.51994 0.00000 0.00000 0.03365 0.03415 1.55409 A61 2.07476 0.00000 0.00000 -0.00763 -0.00668 2.06808 A62 2.07712 -0.00002 0.00000 -0.01247 -0.01150 2.06562 A63 1.98632 0.00001 0.00000 0.00434 0.00243 1.98876 A64 1.28186 0.00000 0.00000 0.02899 0.02838 1.31024 A65 1.28158 0.00000 0.00000 -0.04280 -0.04350 1.23808 D1 -3.10266 0.00001 0.00000 -0.01056 -0.00949 -3.11214 D2 -0.31530 0.00000 0.00000 0.00108 0.00144 -0.31386 D3 -1.98385 0.00000 0.00000 -0.07411 -0.07296 -2.05681 D4 0.62501 -0.00001 0.00000 -0.02109 -0.02082 0.60420 D5 -2.87082 -0.00001 0.00000 -0.00945 -0.00989 -2.88071 D6 1.74381 -0.00001 0.00000 -0.08464 -0.08429 1.65952 D7 -1.19502 0.00000 0.00000 -0.01497 -0.01438 -1.20939 D8 1.59234 -0.00001 0.00000 -0.00333 -0.00345 1.58889 D9 -0.07622 -0.00001 0.00000 -0.07852 -0.07785 -0.15407 D10 -0.76327 0.00001 0.00000 0.01632 0.01652 -0.74675 D11 2.02409 0.00000 0.00000 0.02796 0.02745 2.05153 D12 0.35553 0.00000 0.00000 -0.04723 -0.04695 0.30858 D13 -1.17512 0.00000 0.00000 -0.05833 -0.05735 -1.23246 D14 1.61224 -0.00001 0.00000 -0.04669 -0.04642 1.56582 D15 -0.05631 -0.00001 0.00000 -0.12188 -0.12082 -0.17714 D16 0.85298 0.00001 0.00000 -0.01438 -0.01404 0.83894 D17 0.00024 0.00000 0.00000 0.05631 0.05631 0.05656 D18 2.14416 0.00000 0.00000 0.05620 0.05605 2.20020 D19 3.00851 0.00001 0.00000 0.00638 0.00707 3.01558 D20 2.15578 0.00000 0.00000 0.07707 0.07741 2.23319 D21 -1.98350 0.00000 0.00000 0.07696 0.07715 -1.90635 D22 -2.72549 0.00000 0.00000 -0.09493 -0.09500 -2.82050 D23 2.70496 0.00000 0.00000 -0.02424 -0.02465 2.68030 D24 -1.43432 0.00000 0.00000 -0.02435 -0.02492 -1.45924 D25 2.52932 0.00001 0.00000 -0.08818 -0.08765 2.44167 D26 1.67658 0.00000 0.00000 -0.01750 -0.01730 1.65928 D27 -2.46269 0.00000 0.00000 -0.01761 -0.01756 -2.48026 D28 -0.62477 -0.00002 0.00000 -0.06190 -0.06252 -0.68729 D29 3.10287 -0.00001 0.00000 -0.02747 -0.02847 3.07440 D30 1.19472 -0.00001 0.00000 -0.05866 -0.05905 1.13567 D31 1.17446 -0.00001 0.00000 -0.11183 -0.11313 1.06133 D32 2.87102 -0.00001 0.00000 -0.07168 -0.07146 2.79957 D33 0.31547 0.00000 0.00000 -0.03726 -0.03740 0.27807 D34 -1.59267 0.00000 0.00000 -0.06844 -0.06799 -1.66066 D35 -1.61293 0.00000 0.00000 -0.12161 -0.12207 -1.73500 D36 -1.74393 -0.00002 0.00000 -0.09140 -0.09144 -1.83537 D37 1.98371 -0.00001 0.00000 -0.05697 -0.05739 1.92632 D38 0.07556 0.00000 0.00000 -0.08816 -0.08798 -0.01242 D39 0.05530 -0.00001 0.00000 -0.14133 -0.14206 -0.08676 D40 1.12015 -0.00002 0.00000 0.06500 0.06366 1.18381 D41 -3.09446 -0.00001 0.00000 0.06654 0.06643 -3.02803 D42 1.64659 -0.00002 0.00000 -0.02557 -0.02533 1.62126 D43 -1.11940 0.00000 0.00000 0.05027 0.05017 -1.06923 D44 3.09495 0.00000 0.00000 0.03266 0.03220 3.12715 D45 -1.64639 -0.00001 0.00000 -0.02975 -0.02984 -1.67623 D46 1.38621 0.00003 0.00000 0.01559 0.01594 1.40215 D47 -2.31253 0.00002 0.00000 -0.01896 -0.01784 -2.33037 D48 -0.55890 0.00002 0.00000 -0.06141 -0.05986 -0.61876 D49 -0.85791 0.00002 0.00000 0.00705 0.00983 -0.84807 D50 -0.95903 -0.00001 0.00000 0.09111 0.09100 -0.86803 D51 2.02976 -0.00001 0.00000 0.05224 0.05159 2.08135 D52 -1.18421 -0.00002 0.00000 -0.00574 -0.00579 -1.19000 D53 -1.64577 -0.00001 0.00000 -0.01486 -0.01436 -1.66012 D54 -1.11861 -0.00002 0.00000 0.06521 0.06573 -1.05288 D55 3.09560 -0.00001 0.00000 0.05898 0.05852 -3.12907 D56 -0.05654 0.00001 0.00000 -0.12308 -0.12259 -0.17912 D57 -1.17477 -0.00001 0.00000 -0.07884 -0.07777 -1.25254 D58 1.61221 0.00000 0.00000 -0.07828 -0.07800 1.53421 D59 -1.98428 0.00001 0.00000 -0.07690 -0.07654 -2.06082 D60 -3.10251 -0.00001 0.00000 -0.03266 -0.03172 -3.13424 D61 -0.31553 0.00000 0.00000 -0.03210 -0.03196 -0.34749 D62 1.74356 0.00000 0.00000 -0.08731 -0.08730 1.65626 D63 0.62533 -0.00002 0.00000 -0.04307 -0.04248 0.58284 D64 -2.87088 -0.00001 0.00000 -0.04251 -0.04272 -2.91359 D65 0.85782 0.00001 0.00000 0.00830 0.00639 0.86421 D66 0.55789 0.00001 0.00000 -0.04509 -0.04591 0.51199 D67 -1.38680 0.00002 0.00000 0.00828 0.00818 -1.37862 D68 2.31207 0.00001 0.00000 -0.00419 -0.00487 2.30720 D69 0.43148 0.00000 0.00000 -0.06449 -0.06507 0.36640 D70 0.41106 0.00000 0.00000 -0.11151 -0.11213 0.29893 D71 -1.38867 0.00000 0.00000 -0.08316 -0.08377 -1.47244 D72 2.33935 0.00000 0.00000 -0.05572 -0.05673 2.28262 D73 0.07575 0.00000 0.00000 -0.07983 -0.08009 -0.00434 D74 0.05534 0.00000 0.00000 -0.12685 -0.12716 -0.07182 D75 -1.74440 0.00000 0.00000 -0.09850 -0.09879 -1.84319 D76 1.98362 0.00001 0.00000 -0.07106 -0.07175 1.91187 D77 1.19457 0.00000 0.00000 -0.03937 -0.03998 1.15459 D78 1.17416 0.00001 0.00000 -0.08638 -0.08704 1.08712 D79 -0.62557 0.00000 0.00000 -0.05804 -0.05868 -0.68425 D80 3.10245 0.00001 0.00000 -0.03059 -0.03164 3.07081 D81 -1.59242 0.00000 0.00000 -0.03845 -0.03820 -1.63062 D82 -1.61283 0.00000 0.00000 -0.08546 -0.08526 -1.69810 D83 2.87062 -0.00001 0.00000 -0.05711 -0.05690 2.81372 D84 0.31545 0.00000 0.00000 -0.02967 -0.02986 0.28559 D85 -0.55895 0.00001 0.00000 -0.06021 -0.06035 -0.61930 D86 -0.85774 0.00000 0.00000 0.00979 0.01207 -0.84568 D87 1.38685 0.00001 0.00000 0.01580 0.01551 1.40235 D88 -2.31213 -0.00001 0.00000 -0.01546 -0.01472 -2.32685 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.180694 0.001800 NO RMS Displacement 0.039265 0.001200 NO Predicted change in Energy=-3.939964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960368 -0.466113 0.061322 2 6 0 -1.592331 -1.635518 -0.599630 3 6 0 -1.833240 -2.877531 -0.021375 4 1 0 -1.788063 0.481595 -0.419241 5 1 0 -1.899853 -0.417454 1.131918 6 1 0 -1.426838 -1.585243 -1.661188 7 1 0 -1.684360 -2.993249 1.037275 8 1 0 -1.592746 -3.763489 -0.588485 9 6 0 -3.966196 -0.581891 -0.042295 10 6 0 -4.191187 -1.782463 0.624455 11 6 0 -3.833838 -2.987482 0.046375 12 1 0 -4.245767 0.344029 0.428882 13 1 0 -4.038855 -0.559457 -1.114223 14 1 0 -4.326966 -1.748090 1.691359 15 1 0 -3.991393 -3.116467 -1.007161 16 1 0 -3.963190 -3.887619 0.620532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392773 0.000000 3 C 2.416182 1.391047 0.000000 4 H 1.076466 2.133780 3.382907 0.000000 5 H 1.073409 2.139278 2.717812 1.796352 0.000000 6 H 2.122297 1.075556 2.127006 2.438182 3.064134 7 H 2.723065 2.128699 1.075312 3.769182 2.586525 8 H 3.380841 2.128000 1.079061 4.252944 3.774924 9 C 2.011837 2.656311 3.133672 2.453029 2.382349 10 C 2.650745 2.876461 2.678840 3.462696 2.714954 11 C 3.141244 2.696197 2.004762 4.054194 3.394664 12 H 2.452444 3.466579 4.049873 2.603564 2.564650 13 H 2.389712 2.721799 3.381201 2.575432 3.104938 14 H 3.146629 3.569248 3.229205 3.983988 2.823906 15 H 3.505866 2.848647 2.384636 4.259855 4.029252 16 H 4.003838 3.490233 2.443156 4.990224 4.069511 6 7 8 9 10 6 H 0.000000 7 H 3.054586 0.000000 8 H 2.433716 1.801321 0.000000 9 C 3.174250 3.490973 4.006764 0.000000 10 C 3.592309 2.814357 3.485339 1.391600 0.000000 11 C 3.267367 2.366890 2.455143 2.410861 1.383455 12 H 4.004603 4.250691 4.994524 1.075870 2.136164 13 H 2.859027 4.011973 4.065178 1.074622 2.131185 14 H 4.435858 2.993595 4.090903 2.120315 1.076059 15 H 3.057669 3.085012 2.519412 2.712136 2.116993 16 H 4.115854 2.483272 2.663857 3.371526 2.117470 11 12 13 14 15 11 C 0.000000 12 H 3.378604 0.000000 13 H 2.698949 1.800076 0.000000 14 H 2.117839 2.444873 3.060580 0.000000 15 H 1.073032 3.755258 2.559691 3.044187 0.000000 16 H 1.075469 4.245401 3.753899 2.420039 1.801348 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 -1.018862 1.153049 -0.297991 2 6 0 -1.416165 -0.055451 0.269014 3 6 0 -0.913056 -1.259328 -0.213244 4 1 0 -1.401376 2.072415 0.110944 5 1 0 -0.817635 1.207033 -1.350986 6 1 0 -1.843117 -0.034362 1.255974 7 1 0 -0.782965 -1.378114 -1.274027 8 1 0 -1.193522 -2.171668 0.290094 9 6 0 0.900057 1.244617 0.299380 10 6 0 1.405424 0.081286 -0.273173 11 6 0 1.042569 -1.160608 0.216707 12 1 0 1.190346 2.199687 -0.101955 13 1 0 0.702870 1.262581 1.355602 14 1 0 1.796338 0.141363 -1.273912 15 1 0 0.947340 -1.284237 1.278331 16 1 0 1.401920 -2.036077 -0.294230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928086 4.0556376 2.4789214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9892697457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618601773 A.U. after 13 cycles Convg = 0.1591D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781937 -0.000841138 -0.003267411 2 6 -0.000540318 0.002724976 0.002799019 3 6 0.002674128 -0.002026287 0.000892042 4 1 0.000051293 -0.000364952 -0.000536945 5 1 0.001251984 -0.001295685 0.000293015 6 1 -0.001115520 -0.000244059 -0.000158568 7 1 -0.000461451 0.000432391 -0.000473692 8 1 -0.000449315 0.001383998 0.001367642 9 6 -0.000841438 -0.001829322 0.000956970 10 6 -0.002011182 0.008320840 0.002197693 11 6 0.000216958 -0.004317702 -0.003194828 12 1 0.000328283 -0.000212120 0.000769840 13 1 -0.000996671 -0.000255157 0.000443231 14 1 0.000118804 0.000200488 -0.000012335 15 1 0.001317040 -0.000616374 -0.001355660 16 1 -0.000324532 -0.001059895 -0.000720012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008320840 RMS 0.001876549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005152956 RMS 0.000624436 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02935 0.00217 0.00601 0.00781 0.01070 Eigenvalues --- 0.01095 0.01168 0.01228 0.01361 0.01372 Eigenvalues --- 0.01458 0.01569 0.01636 0.01819 0.02076 Eigenvalues --- 0.02259 0.02507 0.03139 0.03864 0.03974 Eigenvalues --- 0.04885 0.05228 0.05397 0.06546 0.06851 Eigenvalues --- 0.07473 0.08024 0.09226 0.22664 0.23275 Eigenvalues --- 0.24465 0.27479 0.28731 0.29408 0.31149 Eigenvalues --- 0.31682 0.33323 0.34486 0.35896 0.38485 Eigenvalues --- 0.39121 0.39196 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32842 -0.29838 -0.19920 -0.18882 0.18825 R17 D68 D1 R15 D2 1 0.18561 -0.13872 0.13312 -0.12837 0.12542 RFO step: Lambda0=3.268710839D-05 Lambda=-1.13598607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02653681 RMS(Int)= 0.00092066 Iteration 2 RMS(Cart)= 0.00051161 RMS(Int)= 0.00042804 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00042804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63196 -0.00252 0.00000 -0.00907 -0.00849 2.62347 R2 2.03423 -0.00020 0.00000 -0.00123 -0.00098 2.03325 R3 2.02845 0.00035 0.00000 0.00196 0.00190 2.03035 R4 3.80182 0.00038 0.00000 0.01072 0.01058 3.81240 R5 5.00918 -0.00050 0.00000 0.03358 0.03290 5.04208 R6 4.63445 0.00025 0.00000 0.00323 0.00329 4.63773 R7 4.51590 0.00004 0.00000 0.00433 0.00474 4.52065 R8 2.62870 0.00042 0.00000 -0.00322 -0.00247 2.62623 R9 2.03251 -0.00003 0.00000 0.00053 0.00053 2.03303 R10 5.14346 0.00014 0.00000 0.07032 0.06966 5.21312 R11 5.38316 0.00033 0.00000 -0.09316 -0.09391 5.28925 R12 2.03204 -0.00069 0.00000 -0.00230 -0.00218 2.02986 R13 2.03913 -0.00122 0.00000 -0.00597 -0.00553 2.03360 R14 3.78845 0.00020 0.00000 0.02657 0.02622 3.81467 R15 4.50631 0.00017 0.00000 0.00653 0.00667 4.51298 R16 4.61689 0.00035 0.00000 0.02335 0.02353 4.64042 R17 4.63555 0.00027 0.00000 0.00397 0.00418 4.63973 R18 4.50199 0.00059 0.00000 0.01825 0.01855 4.52054 R19 5.13052 -0.00044 0.00000 0.07927 0.07891 5.20943 R20 5.31836 0.00113 0.00000 -0.03808 -0.03870 5.27967 R21 4.47277 -0.00005 0.00000 0.03753 0.03777 4.51055 R22 4.63955 -0.00086 0.00000 0.00140 0.00140 4.64095 R23 2.62974 -0.00214 0.00000 -0.00644 -0.00571 2.62403 R24 2.03310 -0.00014 0.00000 -0.00027 0.00003 2.03313 R25 2.03074 0.00008 0.00000 -0.00059 -0.00055 2.03019 R26 2.61435 0.00515 0.00000 0.01130 0.01213 2.62648 R27 2.03346 -0.00002 0.00000 -0.00038 -0.00038 2.03308 R28 2.02774 0.00008 0.00000 0.00266 0.00272 2.03046 R29 2.03234 0.00029 0.00000 0.00033 0.00077 2.03311 A1 2.07721 -0.00008 0.00000 0.00151 0.00157 2.07878 A2 2.09033 -0.00081 0.00000 -0.01808 -0.01779 2.07254 A3 1.76267 0.00051 0.00000 0.01149 0.01085 1.77352 A4 1.47691 0.00066 0.00000 -0.00879 -0.00884 1.46807 A5 2.20773 0.00046 0.00000 0.01266 0.01132 2.21905 A6 1.97831 0.00057 0.00000 0.00926 0.00902 1.98732 A7 2.30063 -0.00044 0.00000 -0.00898 -0.00934 2.29129 A8 1.49597 0.00011 0.00000 0.01441 0.01480 1.51077 A9 1.52478 -0.00006 0.00000 -0.02058 -0.02030 1.50449 A10 1.45864 0.00023 0.00000 -0.01063 -0.01032 1.44832 A11 2.14294 0.00007 0.00000 0.00270 0.00254 2.14547 A12 0.86051 -0.00049 0.00000 -0.00685 -0.00650 0.85401 A13 0.86732 -0.00033 0.00000 -0.00674 -0.00649 0.86083 A14 0.76137 -0.00003 0.00000 0.00025 0.00020 0.76157 A15 2.10207 0.00076 0.00000 0.00257 0.00190 2.10397 A16 2.05985 -0.00010 0.00000 0.00228 0.00230 2.06215 A17 1.85652 0.00088 0.00000 0.01067 0.01019 1.86671 A18 2.06994 -0.00060 0.00000 -0.00777 -0.00729 2.06265 A19 1.85034 0.00023 0.00000 0.01391 0.01298 1.86332 A20 1.50397 0.00003 0.00000 0.00245 0.00276 1.50673 A21 1.58348 -0.00071 0.00000 -0.05207 -0.05220 1.53128 A22 0.95389 0.00044 0.00000 0.00353 0.00399 0.95788 A23 2.07300 -0.00046 0.00000 0.00183 0.00204 2.07505 A24 2.06691 0.00028 0.00000 0.00792 0.00795 2.07486 A25 1.80888 -0.00018 0.00000 -0.02221 -0.02275 1.78613 A26 2.25150 -0.00013 0.00000 -0.01979 -0.02140 2.23010 A27 1.98035 0.00035 0.00000 0.00568 0.00518 1.98554 A28 2.11941 0.00010 0.00000 0.01626 0.01561 2.13503 A29 1.38732 0.00027 0.00000 0.03181 0.03246 1.41978 A30 1.47282 -0.00024 0.00000 0.00697 0.00745 1.48026 A31 1.56373 -0.00030 0.00000 -0.03231 -0.03219 1.53154 A32 0.76437 -0.00009 0.00000 -0.00297 -0.00314 0.76124 A33 1.25136 0.00067 0.00000 0.02080 0.02049 1.27185 A34 0.76072 0.00011 0.00000 0.00075 0.00067 0.76138 A35 2.20336 0.00023 0.00000 0.01515 0.01411 2.21746 A36 1.49564 0.00009 0.00000 0.01389 0.01418 1.50983 A37 1.46832 -0.00022 0.00000 -0.02015 -0.01973 1.44859 A38 1.52090 0.00015 0.00000 -0.01771 -0.01755 1.50335 A39 2.15178 -0.00017 0.00000 -0.00601 -0.00613 2.14565 A40 2.08362 -0.00024 0.00000 -0.00539 -0.00514 2.07848 A41 2.07716 0.00016 0.00000 -0.00330 -0.00320 2.07397 A42 1.98375 0.00002 0.00000 0.00409 0.00382 1.98757 A43 1.04163 -0.00036 0.00000 -0.00417 -0.00388 1.03775 A44 1.69753 -0.00074 0.00000 -0.01209 -0.01258 1.68495 A45 1.87650 0.00024 0.00000 0.02339 0.02324 1.89974 A46 0.97295 -0.00060 0.00000 -0.01566 -0.01518 0.95777 A47 1.87343 -0.00088 0.00000 -0.00758 -0.00805 1.86538 A48 1.47576 0.00015 0.00000 0.02751 0.02744 1.50320 A49 1.87280 -0.00019 0.00000 -0.00425 -0.00511 1.86768 A50 1.55150 0.00022 0.00000 -0.02397 -0.02368 1.52782 A51 2.10539 -0.00044 0.00000 -0.00050 -0.00115 2.10424 A52 2.05770 0.00012 0.00000 0.00391 0.00409 2.06179 A53 2.06544 0.00023 0.00000 -0.00320 -0.00288 2.06256 A54 1.79683 -0.00071 0.00000 -0.01253 -0.01321 1.78362 A55 0.76486 -0.00019 0.00000 -0.00321 -0.00328 0.76157 A56 2.14611 -0.00017 0.00000 -0.00891 -0.00967 2.13644 A57 1.45422 0.00033 0.00000 0.02551 0.02601 1.48022 A58 2.23844 -0.00088 0.00000 -0.00929 -0.01073 2.22771 A59 1.41228 0.00002 0.00000 0.00784 0.00842 1.42070 A60 1.55409 -0.00003 0.00000 -0.02289 -0.02270 1.53139 A61 2.06808 0.00041 0.00000 0.00928 0.00962 2.07770 A62 2.06562 0.00047 0.00000 0.00787 0.00831 2.07393 A63 1.98876 -0.00044 0.00000 -0.00312 -0.00404 1.98471 A64 1.31024 -0.00025 0.00000 -0.01942 -0.01965 1.29059 A65 1.23808 -0.00009 0.00000 0.03198 0.03168 1.26976 D1 -3.11214 -0.00016 0.00000 0.00216 0.00262 -3.10953 D2 -0.31386 -0.00012 0.00000 -0.00880 -0.00868 -0.32255 D3 -2.05681 0.00025 0.00000 0.04639 0.04691 -2.00991 D4 0.60420 0.00026 0.00000 0.01310 0.01315 0.61735 D5 -2.88071 0.00031 0.00000 0.00214 0.00185 -2.87886 D6 1.65952 0.00067 0.00000 0.05733 0.05745 1.71697 D7 -1.20939 0.00018 0.00000 0.00660 0.00685 -1.20255 D8 1.58889 0.00022 0.00000 -0.00437 -0.00445 1.58443 D9 -0.15407 0.00059 0.00000 0.05082 0.05114 -0.10293 D10 -0.74675 -0.00027 0.00000 -0.01428 -0.01418 -0.76092 D11 2.05153 -0.00023 0.00000 -0.02524 -0.02548 2.02606 D12 0.30858 0.00014 0.00000 0.02995 0.03012 0.33870 D13 -1.23246 0.00031 0.00000 0.03542 0.03592 -1.19654 D14 1.56582 0.00035 0.00000 0.02446 0.02462 1.59044 D15 -0.17714 0.00072 0.00000 0.07965 0.08021 -0.09692 D16 0.83894 -0.00027 0.00000 0.00957 0.00972 0.84866 D17 0.05656 -0.00031 0.00000 -0.03684 -0.03685 0.01970 D18 2.20020 -0.00032 0.00000 -0.03761 -0.03768 2.16253 D19 3.01558 0.00007 0.00000 -0.00180 -0.00149 3.01409 D20 2.23319 0.00003 0.00000 -0.04821 -0.04806 2.18513 D21 -1.90635 0.00002 0.00000 -0.04898 -0.04888 -1.95523 D22 -2.82050 0.00031 0.00000 0.06519 0.06509 -2.75540 D23 2.68030 0.00026 0.00000 0.01877 0.01852 2.69883 D24 -1.45924 0.00026 0.00000 0.01800 0.01770 -1.44154 D25 2.44167 -0.00004 0.00000 0.05834 0.05853 2.50020 D26 1.65928 -0.00008 0.00000 0.01193 0.01196 1.67124 D27 -2.48026 -0.00009 0.00000 0.01115 0.01113 -2.46912 D28 -0.68729 0.00079 0.00000 0.04476 0.04446 -0.64282 D29 3.07440 0.00037 0.00000 0.01654 0.01607 3.09047 D30 1.13567 0.00060 0.00000 0.04210 0.04189 1.17756 D31 1.06133 0.00067 0.00000 0.07916 0.07850 1.13983 D32 2.79957 0.00065 0.00000 0.05382 0.05391 2.85348 D33 0.27807 0.00023 0.00000 0.02561 0.02552 0.30359 D34 -1.66066 0.00046 0.00000 0.05117 0.05135 -1.60932 D35 -1.73500 0.00053 0.00000 0.08823 0.08795 -1.64705 D36 -1.83537 0.00063 0.00000 0.06208 0.06207 -1.77330 D37 1.92632 0.00021 0.00000 0.03386 0.03368 1.96000 D38 -0.01242 0.00043 0.00000 0.05942 0.05950 0.04708 D39 -0.08676 0.00051 0.00000 0.09649 0.09611 0.00935 D40 1.18381 0.00051 0.00000 -0.04044 -0.04112 1.14269 D41 -3.02803 -0.00009 0.00000 -0.04672 -0.04681 -3.07484 D42 1.62126 0.00085 0.00000 0.01953 0.01957 1.64083 D43 -1.06923 -0.00010 0.00000 -0.02703 -0.02707 -1.09630 D44 3.12715 0.00009 0.00000 -0.01342 -0.01353 3.11362 D45 -1.67623 0.00067 0.00000 0.02701 0.02692 -1.64932 D46 1.40215 -0.00115 0.00000 -0.01325 -0.01306 1.38910 D47 -2.33037 -0.00076 0.00000 0.01448 0.01496 -2.31540 D48 -0.61876 -0.00078 0.00000 0.03582 0.03660 -0.58216 D49 -0.84807 -0.00105 0.00000 -0.00837 -0.00713 -0.85520 D50 -0.86803 0.00012 0.00000 -0.06043 -0.06042 -0.92845 D51 2.08135 0.00067 0.00000 -0.02788 -0.02823 2.05312 D52 -1.19000 0.00023 0.00000 0.00441 0.00440 -1.18559 D53 -1.66012 0.00000 0.00000 0.00937 0.00970 -1.65042 D54 -1.05288 0.00017 0.00000 -0.04430 -0.04403 -1.09691 D55 -3.12907 -0.00001 0.00000 -0.03952 -0.03972 3.11440 D56 -0.17912 0.00012 0.00000 0.08111 0.08131 -0.09782 D57 -1.25254 0.00055 0.00000 0.05146 0.05198 -1.20055 D58 1.53421 0.00033 0.00000 0.05148 0.05163 1.58584 D59 -2.06082 0.00003 0.00000 0.05301 0.05311 -2.00771 D60 -3.13424 0.00046 0.00000 0.02336 0.02379 -3.11044 D61 -0.34749 0.00023 0.00000 0.02338 0.02343 -0.32405 D62 1.65626 0.00012 0.00000 0.06039 0.06032 1.71657 D63 0.58284 0.00055 0.00000 0.03073 0.03099 0.61384 D64 -2.91359 0.00033 0.00000 0.03075 0.03064 -2.88296 D65 0.86421 -0.00054 0.00000 -0.00329 -0.00408 0.86013 D66 0.51199 -0.00067 0.00000 0.02636 0.02601 0.53800 D67 -1.37862 -0.00072 0.00000 -0.00758 -0.00761 -1.38623 D68 2.30720 -0.00055 0.00000 0.00223 0.00192 2.30912 D69 0.36640 0.00026 0.00000 0.04357 0.04325 0.40965 D70 0.29893 0.00035 0.00000 0.07441 0.07413 0.37306 D71 -1.47244 0.00058 0.00000 0.06110 0.06083 -1.41161 D72 2.28262 0.00000 0.00000 0.03820 0.03771 2.32033 D73 -0.00434 0.00013 0.00000 0.05193 0.05172 0.04738 D74 -0.07182 0.00023 0.00000 0.08277 0.08260 0.01079 D75 -1.84319 0.00046 0.00000 0.06946 0.06931 -1.77388 D76 1.91187 -0.00013 0.00000 0.04656 0.04619 1.95806 D77 1.15459 0.00011 0.00000 0.02604 0.02569 1.18028 D78 1.08712 0.00021 0.00000 0.05688 0.05657 1.14369 D79 -0.68425 0.00044 0.00000 0.04357 0.04327 -0.64098 D80 3.07081 -0.00015 0.00000 0.02067 0.02015 3.09096 D81 -1.63062 0.00036 0.00000 0.02460 0.02467 -1.60596 D82 -1.69810 0.00046 0.00000 0.05544 0.05555 -1.64255 D83 2.81372 0.00069 0.00000 0.04213 0.04225 2.85597 D84 0.28559 0.00010 0.00000 0.01924 0.01913 0.30472 D85 -0.61930 -0.00001 0.00000 0.03783 0.03745 -0.58185 D86 -0.84568 0.00003 0.00000 -0.00974 -0.00893 -0.85461 D87 1.40235 -0.00088 0.00000 -0.01392 -0.01426 1.38809 D88 -2.32685 -0.00003 0.00000 0.01149 0.01162 -2.31522 Item Value Threshold Converged? Maximum Force 0.005153 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.122103 0.001800 NO RMS Displacement 0.026574 0.001200 NO Predicted change in Energy=-6.634296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.956487 -0.464072 0.033927 2 6 0 -1.594883 -1.645202 -0.599715 3 6 0 -1.821868 -2.872664 0.011176 4 1 0 -1.797365 0.471642 -0.472809 5 1 0 -1.862788 -0.401214 1.102402 6 1 0 -1.454425 -1.626697 -1.666180 7 1 0 -1.698144 -2.953633 1.075108 8 1 0 -1.574869 -3.773098 -0.523871 9 6 0 -3.970175 -0.576391 -0.015936 10 6 0 -4.196745 -1.787899 0.623645 11 6 0 -3.837340 -2.985526 0.016797 12 1 0 -4.231146 0.337803 0.487728 13 1 0 -4.070192 -0.528045 -1.084506 14 1 0 -4.334301 -1.780296 1.690647 15 1 0 -3.952229 -3.086460 -1.046737 16 1 0 -3.982231 -3.904688 0.556846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388282 0.000000 3 C 2.412458 1.389739 0.000000 4 H 1.075947 2.130289 3.379235 0.000000 5 H 1.074416 2.125202 2.701947 1.802068 0.000000 6 H 2.119936 1.075834 2.121550 2.438190 3.055097 7 H 2.710851 2.127836 1.074157 3.760107 2.557870 8 H 3.377339 2.129342 1.076134 4.250874 3.754632 9 C 2.017434 2.669302 3.144652 2.455241 2.392164 10 C 2.668153 2.878656 2.681768 3.473436 2.756712 11 C 3.145731 2.684244 2.018637 4.043911 3.428711 12 H 2.454182 3.473431 4.042131 2.619891 2.555991 13 H 2.392223 2.758662 3.428224 2.557203 3.109869 14 H 3.182949 3.573293 3.213442 4.023408 2.890723 15 H 3.468103 2.798953 2.388165 4.199157 4.024315 16 H 4.026775 3.484587 2.455606 4.998609 4.130860 6 7 8 9 10 6 H 0.000000 7 H 3.055293 0.000000 8 H 2.434423 1.800958 0.000000 9 C 3.186762 3.464648 4.026714 0.000000 10 C 3.576256 2.793880 3.483108 1.388578 0.000000 11 C 3.218246 2.386880 2.455883 2.413017 1.389873 12 H 4.026010 4.194599 4.997864 1.075887 2.130320 13 H 2.896139 4.021693 4.131745 1.074328 2.126270 14 H 4.425559 2.950412 4.060765 2.120001 1.075859 15 H 2.958656 3.098511 2.529170 2.713544 2.129842 16 H 4.064590 2.527875 2.642093 3.377246 2.128679 11 12 13 14 15 11 C 0.000000 12 H 3.379552 0.000000 13 H 2.703016 1.802087 0.000000 14 H 2.121632 2.438032 3.056037 0.000000 15 H 1.074473 3.762706 2.561412 3.057011 0.000000 16 H 1.075875 4.250348 3.755461 2.433618 1.800521 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 -0.979422 1.198018 -0.269418 2 6 0 -1.413221 -0.002919 0.275462 3 6 0 -0.971319 -1.214281 -0.242902 4 1 0 -1.312822 2.122334 0.168929 5 1 0 -0.813614 1.254533 -1.329457 6 1 0 -1.810076 0.007318 1.275372 7 1 0 -0.827085 -1.303170 -1.303613 8 1 0 -1.286936 -2.128024 0.229881 9 6 0 0.964465 1.210239 0.270207 10 6 0 1.412000 0.014764 -0.276329 11 6 0 0.987842 -1.202515 0.243353 12 1 0 1.285139 2.138591 -0.168954 13 1 0 0.798101 1.265106 1.330157 14 1 0 1.804616 0.030404 -1.277869 15 1 0 0.846025 -1.295727 1.304339 16 1 0 1.314592 -2.111202 -0.231019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913453 4.0382843 2.4726480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8132887946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619260701 A.U. after 12 cycles Convg = 0.6612D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000352055 0.000459229 0.000518843 2 6 -0.000007620 -0.000947821 -0.000788531 3 6 0.000186125 -0.000054645 0.000496224 4 1 -0.000050642 -0.000017609 -0.000076178 5 1 -0.000010342 0.000331189 -0.000142132 6 1 -0.000147508 -0.000009843 -0.000074235 7 1 -0.000070223 0.000124581 0.000150222 8 1 0.000165730 0.000031553 0.000157273 9 6 -0.000144369 0.000184460 -0.000143589 10 6 -0.000108846 -0.000730301 0.000103404 11 6 0.000041807 0.000175416 -0.000459683 12 1 0.000020811 0.000028334 0.000074643 13 1 -0.000151251 0.000206055 0.000117768 14 1 0.000029204 -0.000027005 0.000017594 15 1 0.000019160 0.000431275 0.000093662 16 1 -0.000124089 -0.000184866 -0.000045286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947821 RMS 0.000284320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000535118 RMS 0.000076238 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02942 0.00186 0.00615 0.00775 0.01067 Eigenvalues --- 0.01114 0.01161 0.01233 0.01362 0.01383 Eigenvalues --- 0.01457 0.01575 0.01638 0.01822 0.02089 Eigenvalues --- 0.02254 0.02509 0.03141 0.03885 0.04000 Eigenvalues --- 0.04893 0.05241 0.05424 0.06606 0.06868 Eigenvalues --- 0.07571 0.08035 0.09278 0.22692 0.23400 Eigenvalues --- 0.24580 0.27504 0.28740 0.29496 0.31232 Eigenvalues --- 0.31735 0.33382 0.34588 0.36024 0.38565 Eigenvalues --- 0.39126 0.39221 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32874 -0.29757 -0.19899 -0.18795 0.18774 R17 D68 D1 R15 D2 1 0.18651 -0.14047 0.13416 -0.12877 0.12753 RFO step: Lambda0=1.340494213D-07 Lambda=-1.69146211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01655306 RMS(Int)= 0.00036026 Iteration 2 RMS(Cart)= 0.00019598 RMS(Int)= 0.00019298 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62347 0.00054 0.00000 0.00525 0.00547 2.62894 R2 2.03325 0.00001 0.00000 0.00003 0.00015 2.03339 R3 2.03035 -0.00009 0.00000 -0.00104 -0.00094 2.02942 R4 3.81240 0.00002 0.00000 0.00966 0.00953 3.82193 R5 5.04208 0.00014 0.00000 0.02310 0.02280 5.06488 R6 4.63773 0.00001 0.00000 0.01116 0.01113 4.64886 R7 4.52065 0.00003 0.00000 0.00281 0.00288 4.52352 R8 2.62623 0.00004 0.00000 -0.00248 -0.00210 2.62412 R9 2.03303 0.00005 0.00000 0.00011 0.00011 2.03314 R10 5.21312 0.00019 0.00000 0.04389 0.04369 5.25681 R11 5.28925 -0.00021 0.00000 -0.05131 -0.05146 5.23779 R12 2.02986 0.00006 0.00000 0.00025 0.00030 2.03017 R13 2.03360 -0.00008 0.00000 -0.00097 -0.00068 2.03292 R14 3.81467 0.00002 0.00000 0.00591 0.00565 3.82032 R15 4.51298 0.00004 0.00000 0.02004 0.02002 4.53300 R16 4.64042 0.00004 0.00000 0.00332 0.00333 4.64375 R17 4.63973 -0.00001 0.00000 0.00506 0.00512 4.64485 R18 4.52054 -0.00004 0.00000 -0.00115 -0.00108 4.51946 R19 5.20943 0.00019 0.00000 0.04902 0.04900 5.25843 R20 5.27967 0.00001 0.00000 -0.03757 -0.03775 5.24192 R21 4.51055 0.00005 0.00000 0.01277 0.01280 4.52335 R22 4.64095 0.00004 0.00000 0.00903 0.00899 4.64993 R23 2.62403 0.00020 0.00000 0.00299 0.00319 2.62722 R24 2.03313 0.00004 0.00000 0.00020 0.00033 2.03346 R25 2.03019 -0.00006 0.00000 -0.00064 -0.00058 2.02961 R26 2.62648 -0.00015 0.00000 -0.00245 -0.00214 2.62434 R27 2.03308 0.00001 0.00000 0.00000 0.00000 2.03308 R28 2.03046 -0.00007 0.00000 -0.00096 -0.00085 2.02961 R29 2.03311 0.00014 0.00000 0.00073 0.00097 2.03408 A1 2.07878 0.00002 0.00000 -0.00244 -0.00238 2.07640 A2 2.07254 0.00011 0.00000 0.00768 0.00777 2.08031 A3 1.77352 -0.00006 0.00000 0.00380 0.00350 1.77702 A4 1.46807 -0.00009 0.00000 -0.00814 -0.00827 1.45979 A5 2.21905 -0.00005 0.00000 0.00239 0.00188 2.22093 A6 1.98732 -0.00008 0.00000 -0.00323 -0.00331 1.98402 A7 2.29129 0.00001 0.00000 -0.00529 -0.00550 2.28579 A8 1.51077 -0.00001 0.00000 0.01035 0.01051 1.52128 A9 1.50449 -0.00001 0.00000 -0.01542 -0.01527 1.48922 A10 1.44832 -0.00006 0.00000 -0.01833 -0.01814 1.43018 A11 2.14547 -0.00003 0.00000 -0.00797 -0.00834 2.13713 A12 0.85401 0.00003 0.00000 -0.00329 -0.00318 0.85084 A13 0.86083 0.00000 0.00000 -0.00203 -0.00192 0.85891 A14 0.76157 0.00000 0.00000 -0.00209 -0.00208 0.75950 A15 2.10397 -0.00008 0.00000 -0.00115 -0.00124 2.10273 A16 2.06215 0.00001 0.00000 0.00042 0.00039 2.06253 A17 1.86671 -0.00008 0.00000 -0.00224 -0.00244 1.86427 A18 2.06265 0.00007 0.00000 0.00159 0.00167 2.06432 A19 1.86332 0.00002 0.00000 0.00569 0.00538 1.86870 A20 1.50673 0.00002 0.00000 0.00992 0.00992 1.51665 A21 1.53128 0.00000 0.00000 -0.01946 -0.01943 1.51186 A22 0.95788 -0.00003 0.00000 -0.00455 -0.00444 0.95344 A23 2.07505 0.00007 0.00000 0.00107 0.00124 2.07629 A24 2.07486 -0.00007 0.00000 0.00118 0.00134 2.07619 A25 1.78613 -0.00005 0.00000 -0.01232 -0.01262 1.77351 A26 2.23010 -0.00001 0.00000 -0.01076 -0.01151 2.21859 A27 1.98554 0.00001 0.00000 0.00121 0.00094 1.98647 A28 2.13503 -0.00001 0.00000 0.00588 0.00535 2.14038 A29 1.41978 0.00001 0.00000 0.01953 0.01980 1.43958 A30 1.48026 0.00010 0.00000 0.02118 0.02130 1.50156 A31 1.53154 0.00000 0.00000 -0.01275 -0.01263 1.51891 A32 0.76124 0.00002 0.00000 -0.00086 -0.00088 0.76036 A33 1.27185 0.00001 0.00000 0.01346 0.01321 1.28506 A34 0.76138 -0.00003 0.00000 -0.00143 -0.00142 0.75997 A35 2.21746 0.00000 0.00000 0.00609 0.00564 2.22310 A36 1.50983 -0.00001 0.00000 0.01323 0.01337 1.52319 A37 1.44859 0.00001 0.00000 -0.01608 -0.01592 1.43267 A38 1.50335 -0.00006 0.00000 -0.01300 -0.01287 1.49048 A39 2.14565 0.00000 0.00000 -0.00532 -0.00568 2.13997 A40 2.07848 0.00001 0.00000 -0.00183 -0.00182 2.07666 A41 2.07397 -0.00004 0.00000 0.00175 0.00186 2.07582 A42 1.98757 0.00003 0.00000 -0.00277 -0.00286 1.98471 A43 1.03775 0.00006 0.00000 -0.00051 -0.00033 1.03743 A44 1.68495 0.00004 0.00000 -0.00796 -0.00810 1.67686 A45 1.89974 0.00000 0.00000 0.01087 0.01080 1.91055 A46 0.95777 0.00009 0.00000 0.00000 0.00016 0.95793 A47 1.86538 0.00007 0.00000 0.00195 0.00164 1.86702 A48 1.50320 0.00003 0.00000 0.01358 0.01365 1.51685 A49 1.86768 0.00004 0.00000 -0.00147 -0.00167 1.86601 A50 1.52782 -0.00003 0.00000 -0.01604 -0.01603 1.51179 A51 2.10424 0.00002 0.00000 -0.00293 -0.00308 2.10116 A52 2.06179 -0.00001 0.00000 0.00090 0.00093 2.06273 A53 2.06256 -0.00001 0.00000 0.00176 0.00184 2.06440 A54 1.78362 0.00006 0.00000 -0.00566 -0.00598 1.77764 A55 0.76157 -0.00001 0.00000 -0.00170 -0.00170 0.75987 A56 2.13644 0.00006 0.00000 0.01185 0.01129 2.14773 A57 1.48022 -0.00001 0.00000 0.01535 0.01556 1.49578 A58 2.22771 0.00003 0.00000 -0.00567 -0.00631 2.22140 A59 1.42070 0.00009 0.00000 0.02585 0.02605 1.44675 A60 1.53139 -0.00004 0.00000 -0.01585 -0.01566 1.51572 A61 2.07770 -0.00010 0.00000 -0.01009 -0.00983 2.06787 A62 2.07393 0.00000 0.00000 0.00507 0.00519 2.07912 A63 1.98471 0.00007 0.00000 0.00419 0.00390 1.98861 A64 1.29059 0.00005 0.00000 -0.01050 -0.01069 1.27991 A65 1.26976 0.00007 0.00000 0.01342 0.01317 1.28293 D1 -3.10953 0.00000 0.00000 0.00761 0.00780 -3.10173 D2 -0.32255 0.00002 0.00000 0.01064 0.01071 -0.31183 D3 -2.00991 0.00006 0.00000 0.03498 0.03509 -1.97482 D4 0.61735 -0.00006 0.00000 0.00499 0.00503 0.62238 D5 -2.87886 -0.00004 0.00000 0.00801 0.00795 -2.87091 D6 1.71697 0.00000 0.00000 0.03235 0.03233 1.74930 D7 -1.20255 -0.00005 0.00000 0.00641 0.00649 -1.19606 D8 1.58443 -0.00004 0.00000 0.00943 0.00940 1.59383 D9 -0.10293 0.00000 0.00000 0.03377 0.03378 -0.06915 D10 -0.76092 -0.00004 0.00000 -0.00533 -0.00532 -0.76624 D11 2.02606 -0.00002 0.00000 -0.00230 -0.00241 2.02365 D12 0.33870 0.00002 0.00000 0.02204 0.02197 0.36067 D13 -1.19654 -0.00003 0.00000 0.02297 0.02307 -1.17348 D14 1.59044 -0.00001 0.00000 0.02599 0.02598 1.61642 D15 -0.09692 0.00002 0.00000 0.05034 0.05036 -0.04657 D16 0.84866 0.00002 0.00000 0.00623 0.00626 0.85492 D17 0.01970 -0.00001 0.00000 -0.02398 -0.02396 -0.00426 D18 2.16253 0.00000 0.00000 -0.02196 -0.02199 2.14053 D19 3.01409 -0.00004 0.00000 -0.00775 -0.00766 3.00643 D20 2.18513 -0.00006 0.00000 -0.03796 -0.03788 2.14725 D21 -1.95523 -0.00005 0.00000 -0.03594 -0.03591 -1.99114 D22 -2.75540 0.00002 0.00000 0.03601 0.03601 -2.71939 D23 2.69883 0.00000 0.00000 0.00581 0.00579 2.70462 D24 -1.44154 0.00001 0.00000 0.00782 0.00776 -1.43378 D25 2.50020 0.00003 0.00000 0.03637 0.03647 2.53667 D26 1.67124 0.00001 0.00000 0.00617 0.00624 1.67748 D27 -2.46912 0.00002 0.00000 0.00818 0.00821 -2.46091 D28 -0.64282 0.00006 0.00000 0.02598 0.02586 -0.61696 D29 3.09047 0.00004 0.00000 0.01932 0.01915 3.10962 D30 1.17756 0.00006 0.00000 0.02382 0.02375 1.20132 D31 1.13983 0.00013 0.00000 0.04762 0.04740 1.18723 D32 2.85348 0.00006 0.00000 0.02318 0.02320 2.87668 D33 0.30359 0.00004 0.00000 0.01652 0.01649 0.32008 D34 -1.60932 0.00005 0.00000 0.02103 0.02109 -1.58823 D35 -1.64705 0.00012 0.00000 0.04482 0.04474 -1.60231 D36 -1.77330 0.00012 0.00000 0.03871 0.03864 -1.73466 D37 1.96000 0.00010 0.00000 0.03205 0.03193 1.99193 D38 0.04708 0.00011 0.00000 0.03656 0.03654 0.08362 D39 0.00935 0.00018 0.00000 0.06035 0.06018 0.06953 D40 1.14269 -0.00011 0.00000 -0.02976 -0.02991 1.11278 D41 -3.07484 -0.00002 0.00000 -0.02453 -0.02452 -3.09936 D42 1.64083 -0.00001 0.00000 0.00597 0.00608 1.64691 D43 -1.09630 -0.00009 0.00000 -0.03531 -0.03532 -1.13162 D44 3.11362 -0.00009 0.00000 -0.02913 -0.02926 3.08436 D45 -1.64932 -0.00006 0.00000 -0.00333 -0.00331 -1.65263 D46 1.38910 0.00002 0.00000 -0.00454 -0.00454 1.38455 D47 -2.31540 0.00001 0.00000 0.00178 0.00196 -2.31344 D48 -0.58216 0.00013 0.00000 0.03352 0.03360 -0.54856 D49 -0.85520 0.00001 0.00000 -0.00365 -0.00313 -0.85833 D50 -0.92845 -0.00013 0.00000 -0.04026 -0.04026 -0.96871 D51 2.05312 -0.00012 0.00000 -0.03223 -0.03226 2.02086 D52 -1.18559 -0.00005 0.00000 0.00148 0.00147 -1.18413 D53 -1.65042 0.00000 0.00000 0.00551 0.00553 -1.64489 D54 -1.09691 -0.00007 0.00000 -0.02680 -0.02673 -1.12364 D55 3.11440 -0.00005 0.00000 -0.02236 -0.02241 3.09199 D56 -0.09782 0.00004 0.00000 0.05076 0.05085 -0.04697 D57 -1.20055 0.00001 0.00000 0.03159 0.03173 -1.16883 D58 1.58584 0.00002 0.00000 0.03113 0.03116 1.61699 D59 -2.00771 0.00005 0.00000 0.02729 0.02738 -1.98033 D60 -3.11044 0.00001 0.00000 0.00812 0.00826 -3.10219 D61 -0.32405 0.00002 0.00000 0.00766 0.00769 -0.31637 D62 1.71657 0.00003 0.00000 0.03344 0.03349 1.75006 D63 0.61384 -0.00001 0.00000 0.01427 0.01436 0.62820 D64 -2.88296 0.00000 0.00000 0.01381 0.01379 -2.86916 D65 0.86013 0.00009 0.00000 -0.00217 -0.00253 0.85760 D66 0.53800 0.00014 0.00000 0.02800 0.02785 0.56585 D67 -1.38623 0.00009 0.00000 -0.00006 -0.00008 -1.38631 D68 2.30912 0.00008 0.00000 0.00558 0.00549 2.31461 D69 0.40965 0.00005 0.00000 0.02794 0.02788 0.43754 D70 0.37306 0.00008 0.00000 0.04887 0.04873 0.42179 D71 -1.41161 0.00001 0.00000 0.02443 0.02431 -1.38730 D72 2.32033 0.00005 0.00000 0.02454 0.02437 2.34471 D73 0.04738 0.00010 0.00000 0.03724 0.03732 0.08470 D74 0.01079 0.00013 0.00000 0.05817 0.05816 0.06895 D75 -1.77388 0.00006 0.00000 0.03374 0.03375 -1.74013 D76 1.95806 0.00009 0.00000 0.03385 0.03381 1.99187 D77 1.18028 0.00005 0.00000 0.01878 0.01875 1.19904 D78 1.14369 0.00007 0.00000 0.03971 0.03960 1.18328 D79 -0.64098 0.00000 0.00000 0.01528 0.01518 -0.62580 D80 3.09096 0.00004 0.00000 0.01539 0.01524 3.10620 D81 -1.60596 0.00003 0.00000 0.01942 0.01951 -1.58645 D82 -1.64255 0.00006 0.00000 0.04034 0.04035 -1.60220 D83 2.85597 -0.00001 0.00000 0.01591 0.01593 2.87190 D84 0.30472 0.00003 0.00000 0.01602 0.01600 0.32072 D85 -0.58185 0.00009 0.00000 0.03256 0.03305 -0.54880 D86 -0.85461 0.00001 0.00000 -0.00357 -0.00277 -0.85738 D87 1.38809 0.00008 0.00000 0.00252 0.00270 1.39079 D88 -2.31522 0.00003 0.00000 0.00301 0.00336 -2.31187 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.078706 0.001800 NO RMS Displacement 0.016574 0.001200 NO Predicted change in Energy=-9.123763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.952737 -0.463257 0.018676 2 6 0 -1.595415 -1.656228 -0.601417 3 6 0 -1.818504 -2.872642 0.030128 4 1 0 -1.803038 0.463066 -0.507962 5 1 0 -1.849469 -0.375226 1.083989 6 1 0 -1.460253 -1.653333 -1.668781 7 1 0 -1.710577 -2.932223 1.097349 8 1 0 -1.560093 -3.781566 -0.484044 9 6 0 -3.972009 -0.575570 0.000288 10 6 0 -4.197078 -1.796944 0.625135 11 6 0 -3.836873 -2.983156 -0.000766 12 1 0 -4.226173 0.331171 0.520986 13 1 0 -4.086409 -0.508236 -1.065500 14 1 0 -4.332400 -1.804416 1.692424 15 1 0 -3.943966 -3.052584 -1.067180 16 1 0 -3.990195 -3.915298 0.515197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391178 0.000000 3 C 2.413149 1.388626 0.000000 4 H 1.076025 2.131489 3.378865 0.000000 5 H 1.073921 2.132160 2.710843 1.799776 0.000000 6 H 2.122812 1.075891 2.121639 2.438062 3.059867 7 H 2.705176 2.127730 1.074318 3.756802 2.560802 8 H 3.379064 2.128869 1.075774 4.251645 3.761066 9 C 2.022477 2.679192 3.148812 2.457950 2.391594 10 C 2.680221 2.879737 2.677457 3.481807 2.782643 11 C 3.146465 2.673136 2.021629 4.033631 3.453660 12 H 2.460070 3.482877 4.037602 2.635852 2.542576 13 H 2.393745 2.781782 3.454593 2.543238 3.105140 14 H 3.203583 3.574179 3.197501 4.047326 2.928776 15 H 3.442193 2.771721 2.398761 4.154045 4.022772 16 H 4.039103 3.476377 2.457369 5.000057 4.175924 6 7 8 9 10 6 H 0.000000 7 H 3.057728 0.000000 8 H 2.437816 1.801342 0.000000 9 C 3.202543 3.445495 4.041079 0.000000 10 C 3.573917 2.773902 3.481765 1.390267 0.000000 11 C 3.193592 2.393656 2.460639 2.411376 1.388739 12 H 4.047672 4.160548 5.003266 1.076060 2.130861 13 H 2.927779 4.024700 4.175530 1.074023 2.128676 14 H 4.423772 2.915479 4.041264 2.122091 1.075860 15 H 2.913530 3.112507 2.560139 2.697382 2.122411 16 H 4.035697 2.549901 2.630924 3.379237 2.131269 11 12 13 14 15 11 C 0.000000 12 H 3.377653 0.000000 13 H 2.705764 1.800298 0.000000 14 H 2.121760 2.438091 3.057244 0.000000 15 H 1.074025 3.748561 2.548333 3.053559 0.000000 16 H 1.076389 4.253024 3.757117 2.441063 1.802867 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 -0.961262 1.220784 -0.254608 2 6 0 -1.411736 0.017723 0.279333 3 6 0 -0.995220 -1.192120 -0.260182 4 1 0 -1.269958 2.143209 0.205467 5 1 0 -0.806519 1.298156 -1.314502 6 1 0 -1.801634 0.021332 1.282084 7 1 0 -0.838809 -1.262435 -1.320724 8 1 0 -1.335141 -2.107910 0.190453 9 6 0 0.996105 1.192335 0.253642 10 6 0 1.413108 -0.022341 -0.278817 11 6 0 0.958170 -1.218733 0.259954 12 1 0 1.333576 2.105731 -0.204317 13 1 0 0.846015 1.270657 1.314238 14 1 0 1.803321 -0.030516 -1.281385 15 1 0 0.806146 -1.277353 1.321548 16 1 0 1.268015 -2.146759 -0.188796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892838 4.0297191 2.4707156 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6979444498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619298247 A.U. after 12 cycles Convg = 0.5405D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560701 -0.000858000 -0.001326368 2 6 0.000119446 0.002097529 0.001468779 3 6 -0.000242335 -0.000087480 -0.000337365 4 1 0.000071001 -0.000056681 -0.000139785 5 1 0.000352703 -0.000621155 0.000173839 6 1 0.000055401 -0.000036686 0.000133357 7 1 0.000037730 0.000123517 -0.000122020 8 1 -0.000288777 -0.000247026 -0.000092286 9 6 -0.000074293 -0.000366055 0.000522918 10 6 0.000449421 0.001034989 0.000100784 11 6 -0.000674354 -0.000391457 0.000154639 12 1 0.000108897 -0.000027873 0.000085620 13 1 0.000046301 -0.000224603 -0.000202927 14 1 -0.000015222 -0.000003032 -0.000014193 15 1 0.000591474 -0.000642289 -0.000237507 16 1 0.000023308 0.000306305 -0.000167488 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097529 RMS 0.000534629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001282909 RMS 0.000159327 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. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02929 0.00242 0.00603 0.00744 0.00843 Eigenvalues --- 0.01109 0.01140 0.01264 0.01365 0.01380 Eigenvalues --- 0.01475 0.01569 0.01644 0.01862 0.02203 Eigenvalues --- 0.02316 0.02743 0.03147 0.03915 0.04016 Eigenvalues --- 0.04894 0.05247 0.05574 0.06844 0.06920 Eigenvalues --- 0.07603 0.08112 0.09363 0.22770 0.23837 Eigenvalues --- 0.24752 0.27567 0.28766 0.29583 0.31297 Eigenvalues --- 0.31788 0.33453 0.34675 0.36085 0.38657 Eigenvalues --- 0.39136 0.39260 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R17 1 0.32838 -0.29991 -0.19939 -0.19259 0.19080 R6 D68 R15 D1 D2 1 0.18609 -0.14250 -0.13971 0.13327 0.12819 RFO step: Lambda0=7.561796620D-07 Lambda=-4.87074373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380091 RMS(Int)= 0.00002248 Iteration 2 RMS(Cart)= 0.00001225 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62894 -0.00128 0.00000 -0.00356 -0.00355 2.62540 R2 2.03339 0.00001 0.00000 -0.00011 -0.00010 2.03329 R3 2.02942 0.00016 0.00000 0.00057 0.00058 2.03000 R4 3.82193 0.00000 0.00000 -0.00375 -0.00376 3.81817 R5 5.06488 -0.00019 0.00000 -0.00646 -0.00648 5.05840 R6 4.64886 0.00002 0.00000 -0.00514 -0.00514 4.64372 R7 4.52352 0.00000 0.00000 -0.00190 -0.00190 4.52162 R8 2.62412 0.00017 0.00000 0.00122 0.00124 2.62536 R9 2.03314 -0.00013 0.00000 -0.00008 -0.00008 2.03306 R10 5.25681 -0.00030 0.00000 -0.00899 -0.00900 5.24781 R11 5.23779 0.00030 0.00000 0.01039 0.01040 5.24819 R12 2.03017 -0.00016 0.00000 -0.00005 -0.00005 2.03011 R13 2.03292 0.00021 0.00000 0.00036 0.00038 2.03330 R14 3.82032 0.00001 0.00000 -0.00126 -0.00128 3.81904 R15 4.53300 -0.00014 0.00000 -0.01128 -0.01129 4.52171 R16 4.64375 -0.00004 0.00000 0.00056 0.00055 4.64430 R17 4.64485 0.00005 0.00000 -0.00138 -0.00139 4.64347 R18 4.51946 0.00014 0.00000 0.00153 0.00154 4.52100 R19 5.25843 -0.00025 0.00000 -0.01098 -0.01096 5.24747 R20 5.24192 -0.00014 0.00000 0.00605 0.00605 5.24797 R21 4.52335 0.00001 0.00000 -0.00164 -0.00164 4.52172 R22 4.64993 -0.00007 0.00000 -0.00565 -0.00566 4.64428 R23 2.62722 -0.00039 0.00000 -0.00176 -0.00176 2.62547 R24 2.03346 -0.00005 0.00000 -0.00017 -0.00016 2.03330 R25 2.02961 0.00018 0.00000 0.00044 0.00044 2.03005 R26 2.62434 0.00040 0.00000 0.00084 0.00085 2.62519 R27 2.03308 -0.00001 0.00000 0.00000 0.00000 2.03308 R28 2.02961 0.00006 0.00000 0.00042 0.00043 2.03004 R29 2.03408 -0.00032 0.00000 -0.00085 -0.00083 2.03325 A1 2.07640 -0.00004 0.00000 0.00079 0.00079 2.07719 A2 2.08031 -0.00033 0.00000 -0.00565 -0.00565 2.07466 A3 1.77702 0.00017 0.00000 0.00050 0.00049 1.77751 A4 1.45979 0.00018 0.00000 0.00237 0.00235 1.46215 A5 2.22093 0.00015 0.00000 0.00119 0.00117 2.22211 A6 1.98402 0.00024 0.00000 0.00244 0.00243 1.98645 A7 2.28579 -0.00004 0.00000 0.00194 0.00193 2.28772 A8 1.52128 0.00003 0.00000 -0.00155 -0.00154 1.51973 A9 1.48922 -0.00001 0.00000 0.00408 0.00409 1.49331 A10 1.43018 0.00014 0.00000 0.00580 0.00581 1.43599 A11 2.13713 0.00010 0.00000 0.00386 0.00383 2.14096 A12 0.85084 -0.00007 0.00000 0.00084 0.00084 0.85168 A13 0.85891 -0.00002 0.00000 0.00025 0.00026 0.85917 A14 0.75950 0.00001 0.00000 0.00116 0.00116 0.76066 A15 2.10273 0.00017 0.00000 0.00035 0.00035 2.10307 A16 2.06253 0.00001 0.00000 0.00028 0.00027 2.06280 A17 1.86427 0.00021 0.00000 0.00215 0.00213 1.86640 A18 2.06432 -0.00018 0.00000 -0.00139 -0.00139 2.06294 A19 1.86870 -0.00003 0.00000 -0.00225 -0.00226 1.86644 A20 1.51665 -0.00003 0.00000 -0.00172 -0.00172 1.51492 A21 1.51186 -0.00010 0.00000 0.00324 0.00325 1.51511 A22 0.95344 0.00010 0.00000 0.00287 0.00287 0.95631 A23 2.07629 -0.00017 0.00000 -0.00165 -0.00165 2.07464 A24 2.07619 0.00021 0.00000 0.00093 0.00094 2.07714 A25 1.77351 0.00004 0.00000 0.00395 0.00394 1.77745 A26 2.21859 -0.00004 0.00000 0.00343 0.00338 2.22197 A27 1.98647 -0.00002 0.00000 0.00014 0.00012 1.98659 A28 2.14038 0.00008 0.00000 0.00053 0.00049 2.14087 A29 1.43958 0.00009 0.00000 -0.00379 -0.00377 1.43581 A30 1.50156 -0.00019 0.00000 -0.00847 -0.00847 1.49310 A31 1.51891 -0.00008 0.00000 0.00105 0.00106 1.51997 A32 0.76036 -0.00007 0.00000 0.00025 0.00025 0.76060 A33 1.28506 0.00004 0.00000 -0.00319 -0.00321 1.28185 A34 0.75997 0.00008 0.00000 0.00073 0.00074 0.76070 A35 2.22310 0.00003 0.00000 -0.00089 -0.00091 2.22219 A36 1.52319 0.00003 0.00000 -0.00335 -0.00334 1.51985 A37 1.43267 -0.00006 0.00000 0.00368 0.00369 1.43636 A38 1.49048 0.00012 0.00000 0.00285 0.00286 1.49334 A39 2.13997 -0.00002 0.00000 0.00145 0.00142 2.14139 A40 2.07666 0.00000 0.00000 0.00044 0.00044 2.07710 A41 2.07582 0.00003 0.00000 -0.00142 -0.00142 2.07440 A42 1.98471 -0.00004 0.00000 0.00179 0.00179 1.98650 A43 1.03743 -0.00011 0.00000 0.00004 0.00005 1.03747 A44 1.67686 -0.00010 0.00000 0.00278 0.00277 1.67963 A45 1.91055 0.00006 0.00000 -0.00115 -0.00115 1.90940 A46 0.95793 -0.00025 0.00000 -0.00164 -0.00164 0.95629 A47 1.86702 -0.00017 0.00000 -0.00047 -0.00050 1.86652 A48 1.51685 0.00001 0.00000 -0.00188 -0.00187 1.51498 A49 1.86601 -0.00007 0.00000 0.00028 0.00028 1.86629 A50 1.51179 0.00001 0.00000 0.00337 0.00337 1.51516 A51 2.10116 -0.00003 0.00000 0.00203 0.00202 2.10318 A52 2.06273 0.00001 0.00000 0.00001 0.00001 2.06274 A53 2.06440 0.00001 0.00000 -0.00149 -0.00149 2.06291 A54 1.77764 -0.00018 0.00000 -0.00018 -0.00019 1.77745 A55 0.75987 0.00001 0.00000 0.00076 0.00076 0.76063 A56 2.14773 -0.00016 0.00000 -0.00679 -0.00683 2.14091 A57 1.49578 0.00010 0.00000 -0.00267 -0.00266 1.49312 A58 2.22140 -0.00012 0.00000 0.00062 0.00059 2.22199 A59 1.44675 -0.00019 0.00000 -0.01095 -0.01094 1.43582 A60 1.51572 0.00003 0.00000 0.00426 0.00427 1.51999 A61 2.06787 0.00026 0.00000 0.00689 0.00690 2.07477 A62 2.07912 0.00000 0.00000 -0.00212 -0.00212 2.07700 A63 1.98861 -0.00014 0.00000 -0.00202 -0.00204 1.98658 A64 1.27991 -0.00014 0.00000 0.00179 0.00177 1.28168 A65 1.28293 -0.00004 0.00000 -0.00109 -0.00113 1.28181 D1 -3.10173 0.00001 0.00000 -0.00143 -0.00142 -3.10315 D2 -0.31183 -0.00005 0.00000 -0.00413 -0.00413 -0.31597 D3 -1.97482 -0.00005 0.00000 -0.00930 -0.00930 -1.98412 D4 0.62238 0.00017 0.00000 0.00228 0.00227 0.62465 D5 -2.87091 0.00011 0.00000 -0.00043 -0.00044 -2.87134 D6 1.74930 0.00011 0.00000 -0.00559 -0.00561 1.74369 D7 -1.19606 0.00014 0.00000 0.00075 0.00075 -1.19531 D8 1.59383 0.00009 0.00000 -0.00195 -0.00195 1.59188 D9 -0.06915 0.00008 0.00000 -0.00711 -0.00712 -0.07627 D10 -0.76624 0.00006 0.00000 0.00276 0.00276 -0.76348 D11 2.02365 0.00001 0.00000 0.00006 0.00005 2.02370 D12 0.36067 0.00001 0.00000 -0.00510 -0.00512 0.35555 D13 -1.17348 0.00015 0.00000 -0.00196 -0.00196 -1.17544 D14 1.61642 0.00010 0.00000 -0.00466 -0.00467 1.61175 D15 -0.04657 0.00009 0.00000 -0.00982 -0.00984 -0.05640 D16 0.85492 0.00001 0.00000 -0.00151 -0.00151 0.85341 D17 -0.00426 -0.00007 0.00000 0.00438 0.00438 0.00012 D18 2.14053 -0.00008 0.00000 0.00366 0.00366 2.14419 D19 3.00643 0.00011 0.00000 0.00272 0.00272 3.00915 D20 2.14725 0.00003 0.00000 0.00860 0.00861 2.15586 D21 -1.99114 0.00002 0.00000 0.00789 0.00789 -1.98325 D22 -2.71939 0.00013 0.00000 -0.00581 -0.00580 -2.72519 D23 2.70462 0.00005 0.00000 0.00008 0.00008 2.70470 D24 -1.43378 0.00003 0.00000 -0.00064 -0.00064 -1.43441 D25 2.53667 0.00007 0.00000 -0.00691 -0.00691 2.52976 D26 1.67748 -0.00001 0.00000 -0.00103 -0.00102 1.67646 D27 -2.46091 -0.00002 0.00000 -0.00174 -0.00174 -2.46265 D28 -0.61696 -0.00002 0.00000 -0.00776 -0.00776 -0.62473 D29 3.10962 -0.00004 0.00000 -0.00672 -0.00673 3.10289 D30 1.20132 0.00000 0.00000 -0.00622 -0.00622 1.19510 D31 1.18723 -0.00009 0.00000 -0.01224 -0.01225 1.17498 D32 2.87668 -0.00001 0.00000 -0.00538 -0.00538 2.87130 D33 0.32008 -0.00003 0.00000 -0.00435 -0.00435 0.31573 D34 -1.58823 0.00002 0.00000 -0.00384 -0.00384 -1.59206 D35 -1.60231 -0.00007 0.00000 -0.00986 -0.00987 -1.61218 D36 -1.73466 -0.00012 0.00000 -0.00922 -0.00922 -1.74388 D37 1.99193 -0.00014 0.00000 -0.00819 -0.00819 1.98373 D38 0.08362 -0.00010 0.00000 -0.00768 -0.00768 0.07594 D39 0.06953 -0.00019 0.00000 -0.01370 -0.01371 0.05582 D40 1.11278 0.00016 0.00000 0.00717 0.00716 1.11994 D41 -3.09936 -0.00005 0.00000 0.00492 0.00492 -3.09444 D42 1.64691 0.00007 0.00000 -0.00019 -0.00019 1.64672 D43 -1.13162 0.00017 0.00000 0.01224 0.01224 -1.11938 D44 3.08436 0.00017 0.00000 0.01074 0.01073 3.09509 D45 -1.65263 0.00020 0.00000 0.00621 0.00621 -1.64642 D46 1.38455 -0.00008 0.00000 0.00195 0.00194 1.38649 D47 -2.31344 0.00002 0.00000 0.00126 0.00126 -2.31218 D48 -0.54856 -0.00020 0.00000 -0.00951 -0.00953 -0.55809 D49 -0.85833 -0.00003 0.00000 0.00065 0.00068 -0.85766 D50 -0.96871 0.00013 0.00000 0.00924 0.00923 -0.95948 D51 2.02086 0.00025 0.00000 0.00882 0.00882 2.02968 D52 -1.18413 0.00011 0.00000 -0.00081 -0.00081 -1.18494 D53 -1.64489 0.00002 0.00000 -0.00171 -0.00171 -1.64660 D54 -1.12364 0.00001 0.00000 0.00398 0.00398 -1.11966 D55 3.09199 0.00000 0.00000 0.00288 0.00288 3.09487 D56 -0.04697 0.00012 0.00000 -0.00929 -0.00929 -0.05625 D57 -1.16883 0.00010 0.00000 -0.00651 -0.00650 -1.17533 D58 1.61699 0.00009 0.00000 -0.00512 -0.00511 1.61188 D59 -1.98033 0.00005 0.00000 -0.00381 -0.00381 -1.98414 D60 -3.10219 0.00003 0.00000 -0.00103 -0.00102 -3.10321 D61 -0.31637 0.00002 0.00000 0.00036 0.00036 -0.31600 D62 1.75006 0.00009 0.00000 -0.00587 -0.00586 1.74420 D63 0.62820 0.00006 0.00000 -0.00308 -0.00308 0.62513 D64 -2.86916 0.00005 0.00000 -0.00169 -0.00169 -2.87085 D65 0.85760 -0.00022 0.00000 0.00026 0.00025 0.85785 D66 0.56585 -0.00033 0.00000 -0.00796 -0.00797 0.55788 D67 -1.38631 -0.00023 0.00000 -0.00052 -0.00052 -1.38682 D68 2.31461 -0.00021 0.00000 -0.00210 -0.00210 2.31251 D69 0.43754 0.00001 0.00000 -0.00591 -0.00591 0.43163 D70 0.42179 0.00004 0.00000 -0.01020 -0.01020 0.41158 D71 -1.38730 0.00017 0.00000 -0.00097 -0.00097 -1.38827 D72 2.34471 -0.00001 0.00000 -0.00530 -0.00530 2.33940 D73 0.08470 -0.00008 0.00000 -0.00883 -0.00881 0.07589 D74 0.06895 -0.00005 0.00000 -0.01311 -0.01310 0.05585 D75 -1.74013 0.00008 0.00000 -0.00389 -0.00387 -1.74400 D76 1.99187 -0.00009 0.00000 -0.00821 -0.00820 1.98367 D77 1.19904 0.00000 0.00000 -0.00409 -0.00408 1.19495 D78 1.18328 0.00003 0.00000 -0.00837 -0.00838 1.17491 D79 -0.62580 0.00015 0.00000 0.00085 0.00086 -0.62494 D80 3.10620 -0.00002 0.00000 -0.00347 -0.00348 3.10273 D81 -1.58645 0.00000 0.00000 -0.00578 -0.00577 -1.59222 D82 -1.60220 0.00003 0.00000 -0.01006 -0.01006 -1.61226 D83 2.87190 0.00016 0.00000 -0.00084 -0.00083 2.87107 D84 0.32072 -0.00002 0.00000 -0.00516 -0.00516 0.31556 D85 -0.54880 -0.00016 0.00000 -0.00942 -0.00935 -0.55815 D86 -0.85738 -0.00012 0.00000 -0.00041 -0.00034 -0.85772 D87 1.39079 -0.00029 0.00000 -0.00430 -0.00429 1.38649 D88 -2.31187 -0.00009 0.00000 -0.00043 -0.00040 -2.31227 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.021652 0.001800 NO RMS Displacement 0.003800 0.001200 NO Predicted change in Energy=-2.408366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954276 -0.463089 0.021099 2 6 0 -1.595144 -1.652405 -0.600759 3 6 0 -1.820066 -2.871673 0.026053 4 1 0 -1.802057 0.465409 -0.500850 5 1 0 -1.850484 -0.383381 1.087325 6 1 0 -1.458806 -1.646936 -1.667920 7 1 0 -1.708228 -2.934971 1.092629 8 1 0 -1.565727 -3.779635 -0.492251 9 6 0 -3.971502 -0.575370 -0.002650 10 6 0 -4.196703 -1.794629 0.624204 11 6 0 -3.837756 -2.984008 0.002605 12 1 0 -4.226054 0.332618 0.515503 13 1 0 -4.083616 -0.512253 -1.069176 14 1 0 -4.333197 -1.799818 1.691356 15 1 0 -3.941635 -3.064041 -1.063612 16 1 0 -3.989938 -3.912260 0.524966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389300 0.000000 3 C 2.412326 1.389280 0.000000 4 H 1.075969 2.130242 3.378472 0.000000 5 H 1.074227 2.127262 2.705332 1.801414 0.000000 6 H 2.121265 1.075849 2.121328 2.437595 3.056363 7 H 2.705350 2.127282 1.074290 3.756404 2.555558 8 H 3.378457 2.130199 1.075975 4.251626 3.756419 9 C 2.020488 2.676717 3.146826 2.457217 2.392409 10 C 2.676792 2.879039 2.676978 3.479633 2.776840 11 C 3.146883 2.677036 2.020951 4.036832 3.448060 12 H 2.457349 3.479662 4.036809 2.631799 2.546167 13 H 2.392740 2.777022 3.448195 2.546434 3.107085 14 H 3.199354 3.573857 3.199678 4.042732 2.921473 15 H 3.448354 2.777223 2.392788 4.165515 4.023106 16 H 4.036655 3.479833 2.457658 5.000311 4.164912 6 7 8 9 10 6 H 0.000000 7 H 3.056448 0.000000 8 H 2.437629 1.801558 0.000000 9 C 3.199221 3.448154 4.036679 0.000000 10 C 3.573754 2.777104 3.479763 1.389336 0.000000 11 C 3.199659 2.392790 2.457645 2.412354 1.389190 12 H 4.042725 4.165293 5.000353 1.075975 2.130225 13 H 2.921579 4.023112 4.165139 1.074258 2.127161 14 H 4.423825 2.921901 4.043106 2.121262 1.075858 15 H 2.921954 3.107112 2.546265 2.705553 2.127250 16 H 4.043151 2.546279 2.632322 3.378395 2.130014 11 12 13 14 15 11 C 0.000000 12 H 3.378439 0.000000 13 H 2.705316 1.801472 0.000000 14 H 2.121237 2.437497 3.056247 0.000000 15 H 1.074252 3.756567 2.555741 3.056376 0.000000 16 H 1.075952 4.251450 3.756342 2.437356 1.801496 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 -0.977483 1.205846 -0.256816 2 6 0 -1.412462 -0.000404 0.277888 3 6 0 -0.976940 -1.206480 -0.256717 4 1 0 -1.301511 2.125453 0.198200 5 1 0 -0.823408 1.277457 -1.317521 6 1 0 -1.803924 -0.000384 1.279989 7 1 0 -0.822894 -1.278101 -1.317490 8 1 0 -1.300381 -2.126173 0.198554 9 6 0 0.976640 1.206478 0.256777 10 6 0 1.412441 0.000428 -0.277802 11 6 0 0.977708 -1.205876 0.256697 12 1 0 1.300250 2.126210 -0.198296 13 1 0 0.822882 1.277934 1.317570 14 1 0 1.804038 0.000697 -1.279861 15 1 0 0.823737 -1.277807 1.317421 16 1 0 1.301788 -2.125240 -0.198730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906212 4.0331546 2.4715225 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7531890812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322421 A.U. after 12 cycles Convg = 0.4302D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095667 0.000001925 -0.000002299 2 6 -0.000002295 -0.000075035 0.000029816 3 6 0.000051978 0.000086137 -0.000016836 4 1 -0.000001693 0.000007178 -0.000020147 5 1 0.000002319 0.000001024 0.000013269 6 1 0.000010067 -0.000008522 0.000002555 7 1 -0.000027527 -0.000008151 -0.000038333 8 1 -0.000015575 -0.000010511 -0.000006671 9 6 0.000027930 -0.000037021 -0.000022210 10 6 0.000002193 0.000026596 0.000024438 11 6 -0.000045691 0.000026927 0.000008435 12 1 0.000011727 0.000009979 0.000013270 13 1 0.000034245 0.000022537 0.000001877 14 1 -0.000000149 -0.000011930 -0.000003963 15 1 0.000030779 0.000001057 0.000008453 16 1 0.000017359 -0.000032189 0.000008345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095667 RMS 0.000029270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052398 RMS 0.000007507 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. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02907 0.00243 0.00603 0.00654 0.00853 Eigenvalues --- 0.00941 0.01147 0.01248 0.01353 0.01367 Eigenvalues --- 0.01512 0.01559 0.01633 0.01798 0.02204 Eigenvalues --- 0.02310 0.02802 0.03157 0.03920 0.04066 Eigenvalues --- 0.04974 0.05241 0.05581 0.06876 0.06942 Eigenvalues --- 0.07606 0.08108 0.09370 0.22793 0.23885 Eigenvalues --- 0.24806 0.27566 0.28761 0.29596 0.31304 Eigenvalues --- 0.31785 0.33441 0.34676 0.36069 0.38664 Eigenvalues --- 0.39135 0.39261 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R22 R6 1 0.32164 -0.30778 -0.20025 -0.19393 0.18573 R17 R15 D1 D68 D2 1 0.18495 -0.14067 0.13776 -0.13501 0.13200 RFO step: Lambda0=5.585566660D-08 Lambda=-1.66984262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016071 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00001 0.00000 -0.00003 -0.00003 2.62537 R2 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R3 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R4 3.81817 -0.00002 0.00000 -0.00002 -0.00002 3.81815 R5 5.05840 -0.00001 0.00000 -0.00008 -0.00008 5.05832 R6 4.64372 -0.00001 0.00000 -0.00032 -0.00032 4.64340 R7 4.52162 -0.00002 0.00000 -0.00080 -0.00080 4.52083 R8 2.62536 -0.00005 0.00000 -0.00004 -0.00004 2.62531 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.24781 0.00000 0.00000 -0.00029 -0.00029 5.24752 R11 5.24819 -0.00002 0.00000 -0.00066 -0.00067 5.24753 R12 2.03011 -0.00002 0.00000 -0.00010 -0.00010 2.03002 R13 2.03330 0.00001 0.00000 0.00003 0.00003 2.03332 R14 3.81904 0.00001 0.00000 -0.00095 -0.00095 3.81809 R15 4.52171 -0.00001 0.00000 -0.00106 -0.00106 4.52065 R16 4.64430 0.00001 0.00000 -0.00106 -0.00106 4.64324 R17 4.64347 -0.00001 0.00000 -0.00003 -0.00003 4.64343 R18 4.52100 0.00000 0.00000 -0.00011 -0.00011 4.52088 R19 5.24747 0.00000 0.00000 0.00005 0.00005 5.24752 R20 5.24797 -0.00001 0.00000 -0.00048 -0.00048 5.24749 R21 4.52172 -0.00001 0.00000 -0.00108 -0.00108 4.52064 R22 4.64428 0.00000 0.00000 -0.00096 -0.00096 4.64331 R23 2.62547 0.00000 0.00000 -0.00013 -0.00013 2.62534 R24 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R25 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R26 2.62519 0.00000 0.00000 0.00012 0.00012 2.62531 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R29 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 A1 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07708 A2 2.07466 0.00000 0.00000 0.00006 0.00006 2.07472 A3 1.77751 0.00000 0.00000 0.00008 0.00008 1.77759 A4 1.46215 0.00000 0.00000 0.00001 0.00001 1.46216 A5 2.22211 0.00001 0.00000 0.00013 0.00013 2.22224 A6 1.98645 0.00000 0.00000 0.00005 0.00005 1.98650 A7 2.28772 0.00000 0.00000 -0.00005 -0.00005 2.28767 A8 1.51973 0.00000 0.00000 0.00008 0.00008 1.51981 A9 1.49331 0.00000 0.00000 -0.00026 -0.00026 1.49305 A10 1.43599 0.00000 0.00000 -0.00021 -0.00021 1.43578 A11 2.14096 0.00000 0.00000 0.00001 0.00001 2.14097 A12 0.85168 0.00000 0.00000 0.00001 0.00001 0.85168 A13 0.85917 0.00001 0.00000 0.00013 0.00013 0.85930 A14 0.76066 0.00001 0.00000 0.00010 0.00010 0.76076 A15 2.10307 0.00000 0.00000 0.00005 0.00005 2.10313 A16 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A17 1.86640 0.00000 0.00000 0.00001 0.00001 1.86641 A18 2.06294 0.00000 0.00000 -0.00009 -0.00009 2.06285 A19 1.86644 0.00001 0.00000 -0.00004 -0.00004 1.86639 A20 1.51492 0.00000 0.00000 0.00024 0.00024 1.51517 A21 1.51511 0.00000 0.00000 0.00012 0.00012 1.51523 A22 0.95631 0.00000 0.00000 0.00018 0.00018 0.95649 A23 2.07464 0.00000 0.00000 0.00011 0.00011 2.07475 A24 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07708 A25 1.77745 0.00001 0.00000 0.00019 0.00019 1.77763 A26 2.22197 0.00001 0.00000 0.00033 0.00033 2.22230 A27 1.98659 0.00000 0.00000 -0.00006 -0.00006 1.98653 A28 2.14087 -0.00001 0.00000 0.00000 0.00000 2.14087 A29 1.43581 -0.00001 0.00000 -0.00019 -0.00019 1.43562 A30 1.49310 0.00000 0.00000 -0.00014 -0.00014 1.49295 A31 1.51997 -0.00001 0.00000 -0.00017 -0.00017 1.51980 A32 0.76060 0.00000 0.00000 0.00018 0.00018 0.76079 A33 1.28185 0.00001 0.00000 0.00002 0.00002 1.28188 A34 0.76070 0.00001 0.00000 0.00004 0.00004 0.76074 A35 2.22219 0.00000 0.00000 0.00002 0.00002 2.22221 A36 1.51985 0.00000 0.00000 -0.00006 -0.00006 1.51980 A37 1.43636 -0.00001 0.00000 -0.00060 -0.00060 1.43576 A38 1.49334 -0.00001 0.00000 -0.00031 -0.00031 1.49303 A39 2.14139 0.00000 0.00000 -0.00045 -0.00045 2.14093 A40 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 A41 2.07440 0.00001 0.00000 0.00034 0.00034 2.07474 A42 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 A43 1.03747 -0.00001 0.00000 0.00013 0.00013 1.03760 A44 1.67963 0.00000 0.00000 -0.00017 -0.00017 1.67946 A45 1.90940 0.00000 0.00000 0.00018 0.00018 1.90958 A46 0.95629 0.00000 0.00000 0.00020 0.00020 0.95649 A47 1.86652 0.00000 0.00000 -0.00012 -0.00012 1.86640 A48 1.51498 0.00000 0.00000 0.00017 0.00017 1.51515 A49 1.86629 -0.00001 0.00000 0.00014 0.00014 1.86643 A50 1.51516 0.00001 0.00000 0.00004 0.00004 1.51521 A51 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 A52 2.06274 0.00001 0.00000 0.00010 0.00010 2.06283 A53 2.06291 0.00000 0.00000 -0.00007 -0.00007 2.06283 A54 1.77745 0.00000 0.00000 0.00017 0.00017 1.77762 A55 0.76063 0.00000 0.00000 0.00015 0.00015 0.76078 A56 2.14091 -0.00001 0.00000 -0.00002 -0.00002 2.14088 A57 1.49312 0.00000 0.00000 -0.00021 -0.00021 1.49291 A58 2.22199 0.00000 0.00000 0.00028 0.00028 2.22228 A59 1.43582 -0.00001 0.00000 -0.00018 -0.00018 1.43564 A60 1.51999 -0.00001 0.00000 -0.00022 -0.00022 1.51977 A61 2.07477 0.00001 0.00000 -0.00002 -0.00002 2.07475 A62 2.07700 0.00001 0.00000 0.00010 0.00010 2.07710 A63 1.98658 -0.00001 0.00000 -0.00004 -0.00004 1.98654 A64 1.28168 0.00000 0.00000 0.00019 0.00019 1.28187 A65 1.28181 0.00000 0.00000 0.00006 0.00006 1.28187 D1 -3.10315 0.00000 0.00000 0.00040 0.00040 -3.10276 D2 -0.31597 0.00000 0.00000 0.00035 0.00035 -0.31562 D3 -1.98412 0.00000 0.00000 0.00019 0.00019 -1.98393 D4 0.62465 0.00000 0.00000 0.00037 0.00037 0.62502 D5 -2.87134 0.00000 0.00000 0.00032 0.00032 -2.87103 D6 1.74369 0.00001 0.00000 0.00016 0.00016 1.74385 D7 -1.19531 0.00000 0.00000 0.00038 0.00038 -1.19493 D8 1.59188 0.00000 0.00000 0.00033 0.00033 1.59221 D9 -0.07627 0.00000 0.00000 0.00017 0.00017 -0.07610 D10 -0.76348 0.00000 0.00000 0.00030 0.00030 -0.76318 D11 2.02370 0.00000 0.00000 0.00025 0.00025 2.02396 D12 0.35555 0.00000 0.00000 0.00010 0.00010 0.35565 D13 -1.17544 0.00000 0.00000 0.00052 0.00052 -1.17491 D14 1.61175 0.00000 0.00000 0.00047 0.00047 1.61222 D15 -0.05640 0.00001 0.00000 0.00032 0.00032 -0.05609 D16 0.85341 -0.00001 0.00000 -0.00017 -0.00017 0.85325 D17 0.00012 -0.00001 0.00000 -0.00007 -0.00007 0.00005 D18 2.14419 -0.00001 0.00000 -0.00017 -0.00017 2.14402 D19 3.00915 -0.00001 0.00000 -0.00033 -0.00033 3.00883 D20 2.15586 -0.00001 0.00000 -0.00023 -0.00023 2.15563 D21 -1.98325 -0.00001 0.00000 -0.00033 -0.00033 -1.98359 D22 -2.72519 0.00000 0.00000 0.00012 0.00012 -2.72507 D23 2.70470 0.00000 0.00000 0.00021 0.00021 2.70491 D24 -1.43441 0.00000 0.00000 0.00012 0.00012 -1.43430 D25 2.52976 -0.00001 0.00000 0.00004 0.00004 2.52980 D26 1.67646 0.00000 0.00000 0.00014 0.00014 1.67660 D27 -2.46265 0.00000 0.00000 0.00004 0.00004 -2.46261 D28 -0.62473 0.00000 0.00000 -0.00026 -0.00026 -0.62499 D29 3.10289 -0.00001 0.00000 -0.00022 -0.00022 3.10267 D30 1.19510 0.00000 0.00000 -0.00023 -0.00023 1.19487 D31 1.17498 0.00000 0.00000 -0.00019 -0.00019 1.17479 D32 2.87130 0.00000 0.00000 -0.00023 -0.00023 2.87107 D33 0.31573 -0.00001 0.00000 -0.00019 -0.00019 0.31554 D34 -1.59206 -0.00001 0.00000 -0.00020 -0.00020 -1.59226 D35 -1.61218 0.00000 0.00000 -0.00016 -0.00016 -1.61234 D36 -1.74388 0.00000 0.00000 0.00000 0.00000 -1.74388 D37 1.98373 0.00000 0.00000 0.00004 0.00004 1.98378 D38 0.07594 0.00000 0.00000 0.00003 0.00003 0.07597 D39 0.05582 0.00001 0.00000 0.00007 0.00007 0.05589 D40 1.11994 -0.00001 0.00000 -0.00034 -0.00034 1.11960 D41 -3.09444 -0.00001 0.00000 -0.00036 -0.00036 -3.09479 D42 1.64672 -0.00001 0.00000 -0.00033 -0.00033 1.64639 D43 -1.11938 0.00000 0.00000 -0.00012 -0.00012 -1.11949 D44 3.09509 0.00000 0.00000 -0.00018 -0.00018 3.09490 D45 -1.64642 0.00000 0.00000 0.00002 0.00002 -1.64640 D46 1.38649 0.00000 0.00000 0.00010 0.00010 1.38660 D47 -2.31218 0.00001 0.00000 0.00006 0.00006 -2.31212 D48 -0.55809 0.00000 0.00000 -0.00017 -0.00017 -0.55826 D49 -0.85766 -0.00001 0.00000 -0.00020 -0.00020 -0.85785 D50 -0.95948 0.00000 0.00000 0.00002 0.00002 -0.95946 D51 2.02968 0.00000 0.00000 -0.00021 -0.00021 2.02948 D52 -1.18494 0.00000 0.00000 0.00018 0.00018 -1.18476 D53 -1.64660 0.00000 0.00000 0.00020 0.00020 -1.64640 D54 -1.11966 0.00001 0.00000 0.00016 0.00016 -1.11949 D55 3.09487 0.00000 0.00000 0.00003 0.00003 3.09491 D56 -0.05625 -0.00001 0.00000 0.00016 0.00016 -0.05609 D57 -1.17533 0.00000 0.00000 0.00038 0.00038 -1.17494 D58 1.61188 0.00000 0.00000 0.00033 0.00033 1.61220 D59 -1.98414 0.00000 0.00000 0.00025 0.00025 -1.98389 D60 -3.10321 0.00000 0.00000 0.00047 0.00047 -3.10274 D61 -0.31600 0.00000 0.00000 0.00041 0.00041 -0.31559 D62 1.74420 -0.00001 0.00000 -0.00039 -0.00039 1.74381 D63 0.62513 0.00000 0.00000 -0.00017 -0.00017 0.62496 D64 -2.87085 0.00000 0.00000 -0.00022 -0.00022 -2.87108 D65 0.85785 0.00001 0.00000 -0.00001 -0.00001 0.85784 D66 0.55788 0.00001 0.00000 0.00030 0.00030 0.55818 D67 -1.38682 0.00000 0.00000 0.00024 0.00024 -1.38659 D68 2.31251 0.00000 0.00000 -0.00035 -0.00035 2.31216 D69 0.43163 0.00000 0.00000 0.00004 0.00004 0.43167 D70 0.41158 0.00000 0.00000 0.00001 0.00001 0.41159 D71 -1.38827 0.00000 0.00000 0.00008 0.00008 -1.38819 D72 2.33940 -0.00001 0.00000 0.00002 0.00002 2.33942 D73 0.07589 -0.00001 0.00000 0.00008 0.00008 0.07597 D74 0.05585 0.00000 0.00000 0.00004 0.00004 0.05589 D75 -1.74400 0.00000 0.00000 0.00011 0.00011 -1.74389 D76 1.98367 -0.00001 0.00000 0.00005 0.00005 1.98372 D77 1.19495 -0.00001 0.00000 -0.00006 -0.00006 1.19490 D78 1.17491 0.00000 0.00000 -0.00009 -0.00009 1.17482 D79 -0.62494 0.00000 0.00000 -0.00002 -0.00002 -0.62496 D80 3.10273 -0.00001 0.00000 -0.00008 -0.00008 3.10265 D81 -1.59222 0.00000 0.00000 -0.00003 -0.00003 -1.59225 D82 -1.61226 0.00000 0.00000 -0.00006 -0.00006 -1.61233 D83 2.87107 0.00000 0.00000 0.00000 0.00000 2.87107 D84 0.31556 -0.00001 0.00000 -0.00006 -0.00006 0.31550 D85 -0.55815 0.00001 0.00000 -0.00011 -0.00011 -0.55826 D86 -0.85772 0.00001 0.00000 -0.00012 -0.00012 -0.85784 D87 1.38649 0.00000 0.00000 0.00010 0.00010 1.38659 D88 -2.31227 0.00002 0.00000 0.00020 0.00020 -2.31207 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-5.556403D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3927 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,13) 2.777 -DE/DX = 0.0 ! ! R11 R(2,15) 2.7772 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R13 R(3,8) 1.076 -DE/DX = 0.0 ! ! R14 R(3,11) 2.021 -DE/DX = 0.0 ! ! R15 R(3,15) 2.3928 -DE/DX = 0.0 ! ! R16 R(3,16) 2.4577 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4572 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3924 -DE/DX = 0.0 ! ! R19 R(5,10) 2.7768 -DE/DX = 0.0 ! ! R20 R(7,10) 2.7771 -DE/DX = 0.0 ! ! R21 R(7,11) 2.3928 -DE/DX = 0.0 ! ! R22 R(8,11) 2.4576 -DE/DX = 0.0 ! ! R23 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R24 R(9,12) 1.076 -DE/DX = 0.0 ! ! R25 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R27 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R28 R(11,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.014 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8694 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.844 -DE/DX = 0.0 ! ! A4 A(2,1,10) 83.775 -DE/DX = 0.0 ! ! A5 A(2,1,12) 127.3173 -DE/DX = 0.0 ! ! A6 A(4,1,5) 113.815 -DE/DX = 0.0 ! ! A7 A(4,1,10) 131.0769 -DE/DX = 0.0 ! ! A8 A(4,1,12) 87.0743 -DE/DX = 0.0 ! ! A9 A(4,1,13) 85.5603 -DE/DX = 0.0 ! ! A10 A(5,1,12) 82.2761 -DE/DX = 0.0 ! ! A11 A(5,1,13) 122.6682 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7974 -DE/DX = 0.0 ! ! A13 A(10,1,13) 49.2268 -DE/DX = 0.0 ! ! A14 A(12,1,13) 43.5823 -DE/DX = 0.0 ! ! A15 A(1,2,3) 120.4972 -DE/DX = 0.0 ! ! A16 A(1,2,6) 118.19 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.9367 -DE/DX = 0.0 ! ! A18 A(3,2,6) 118.1975 -DE/DX = 0.0 ! ! A19 A(3,2,13) 106.9389 -DE/DX = 0.0 ! ! A20 A(6,2,13) 86.7988 -DE/DX = 0.0 ! ! A21 A(6,2,15) 86.8093 -DE/DX = 0.0 ! ! A22 A(13,2,15) 54.7925 -DE/DX = 0.0 ! ! A23 A(2,3,7) 118.868 -DE/DX = 0.0 ! ! A24 A(2,3,8) 119.0112 -DE/DX = 0.0 ! ! A25 A(2,3,11) 101.8403 -DE/DX = 0.0 ! ! A26 A(2,3,16) 127.3097 -DE/DX = 0.0 ! ! A27 A(7,3,8) 113.8235 -DE/DX = 0.0 ! ! A28 A(7,3,15) 122.6627 -DE/DX = 0.0 ! ! A29 A(7,3,16) 82.2657 -DE/DX = 0.0 ! ! A30 A(8,3,15) 85.5481 -DE/DX = 0.0 ! ! A31 A(8,3,16) 87.088 -DE/DX = 0.0 ! ! A32 A(15,3,16) 43.5794 -DE/DX = 0.0 ! ! A33 A(3,7,10) 73.4447 -DE/DX = 0.0 ! ! A34 A(4,9,5) 43.5851 -DE/DX = 0.0 ! ! A35 A(4,9,10) 127.3222 -DE/DX = 0.0 ! ! A36 A(4,9,12) 87.0811 -DE/DX = 0.0 ! ! A37 A(4,9,13) 82.2972 -DE/DX = 0.0 ! ! A38 A(5,9,12) 85.562 -DE/DX = 0.0 ! ! A39 A(5,9,13) 122.6923 -DE/DX = 0.0 ! ! A40 A(10,9,12) 119.0089 -DE/DX = 0.0 ! ! A41 A(10,9,13) 118.8545 -DE/DX = 0.0 ! ! A42 A(12,9,13) 113.8178 -DE/DX = 0.0 ! ! A43 A(1,10,7) 59.4428 -DE/DX = 0.0 ! ! A44 A(1,10,11) 96.2356 -DE/DX = 0.0 ! ! A45 A(1,10,14) 109.4004 -DE/DX = 0.0 ! ! A46 A(5,10,7) 54.7915 -DE/DX = 0.0 ! ! A47 A(5,10,11) 106.9437 -DE/DX = 0.0 ! ! A48 A(5,10,14) 86.8022 -DE/DX = 0.0 ! ! A49 A(7,10,9) 106.9307 -DE/DX = 0.0 ! ! A50 A(7,10,14) 86.8124 -DE/DX = 0.0 ! ! A51 A(9,10,11) 120.5034 -DE/DX = 0.0 ! ! A52 A(9,10,14) 118.186 -DE/DX = 0.0 ! ! A53 A(11,10,14) 118.1958 -DE/DX = 0.0 ! ! A54 A(3,11,10) 101.8405 -DE/DX = 0.0 ! ! A55 A(7,11,8) 43.5811 -DE/DX = 0.0 ! ! A56 A(7,11,15) 122.6649 -DE/DX = 0.0 ! ! A57 A(7,11,16) 85.5492 -DE/DX = 0.0 ! ! A58 A(8,11,10) 127.3109 -DE/DX = 0.0 ! ! A59 A(8,11,15) 82.2662 -DE/DX = 0.0 ! ! A60 A(8,11,16) 87.0891 -DE/DX = 0.0 ! ! A61 A(10,11,15) 118.8755 -DE/DX = 0.0 ! ! A62 A(10,11,16) 119.0032 -DE/DX = 0.0 ! ! A63 A(15,11,16) 113.8225 -DE/DX = 0.0 ! ! A64 A(2,13,9) 73.4349 -DE/DX = 0.0 ! ! A65 A(2,15,11) 73.4421 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7975 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1036 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -113.6817 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 35.7901 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -164.5159 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 99.9059 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -68.4859 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 91.208 -DE/DX = 0.0 ! ! D9 D(9,1,2,15) -4.3701 -DE/DX = 0.0 ! ! D10 D(10,1,2,3) -43.7443 -DE/DX = 0.0 ! ! D11 D(10,1,2,6) 115.9497 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.3716 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -67.3475 -DE/DX = 0.0 ! ! D14 D(12,1,2,6) 92.3465 -DE/DX = 0.0 ! ! D15 D(12,1,2,15) -3.2317 -DE/DX = 0.0 ! ! D16 D(2,1,10,7) 48.897 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) 0.0068 -DE/DX = 0.0 ! ! D18 D(2,1,10,14) 122.8531 -DE/DX = 0.0 ! ! D19 D(4,1,10,7) 172.4118 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) 123.5216 -DE/DX = 0.0 ! ! D21 D(4,1,10,14) -113.6321 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) -156.1419 -DE/DX = 0.0 ! ! D23 D(12,1,10,11) 154.9679 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -82.1858 -DE/DX = 0.0 ! ! D25 D(13,1,10,7) 144.9444 -DE/DX = 0.0 ! ! D26 D(13,1,10,11) 96.0541 -DE/DX = 0.0 ! ! D27 D(13,1,10,14) -141.0995 -DE/DX = 0.0 ! ! D28 D(1,2,3,7) -35.7942 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) 177.7826 -DE/DX = 0.0 ! ! D30 D(1,2,3,11) 68.474 -DE/DX = 0.0 ! ! D31 D(1,2,3,16) 67.3212 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) 164.5133 -DE/DX = 0.0 ! ! D33 D(6,2,3,8) 18.0901 -DE/DX = 0.0 ! ! D34 D(6,2,3,11) -91.2185 -DE/DX = 0.0 ! ! D35 D(6,2,3,16) -92.3713 -DE/DX = 0.0 ! ! D36 D(13,2,3,7) -99.9172 -DE/DX = 0.0 ! ! D37 D(13,2,3,8) 113.6595 -DE/DX = 0.0 ! ! D38 D(13,2,3,11) 4.351 -DE/DX = 0.0 ! ! D39 D(13,2,3,16) 3.1982 -DE/DX = 0.0 ! ! D40 D(3,2,13,9) 64.1679 -DE/DX = 0.0 ! ! D41 D(6,2,13,9) -177.2982 -DE/DX = 0.0 ! ! D42 D(15,2,13,9) 94.35 -DE/DX = 0.0 ! ! D43 D(1,2,15,11) -64.1355 -DE/DX = 0.0 ! ! D44 D(6,2,15,11) 177.3354 -DE/DX = 0.0 ! ! D45 D(13,2,15,11) -94.3331 -DE/DX = 0.0 ! ! D46 D(2,3,7,10) 79.4402 -DE/DX = 0.0 ! ! D47 D(8,3,7,10) -132.478 -DE/DX = 0.0 ! ! D48 D(15,3,7,10) -31.9761 -DE/DX = 0.0 ! ! D49 D(16,3,7,10) -49.1401 -DE/DX = 0.0 ! ! D50 D(2,3,11,10) -54.9741 -DE/DX = 0.0 ! ! D51 D(1,5,9,10) 116.2922 -DE/DX = 0.0 ! ! D52 D(3,7,10,1) -67.8918 -DE/DX = 0.0 ! ! D53 D(3,7,10,5) -94.3434 -DE/DX = 0.0 ! ! D54 D(3,7,10,9) -64.1515 -DE/DX = 0.0 ! ! D55 D(3,7,10,14) 177.3231 -DE/DX = 0.0 ! ! D56 D(4,9,10,7) -3.2231 -DE/DX = 0.0 ! ! D57 D(4,9,10,11) -67.3413 -DE/DX = 0.0 ! ! D58 D(4,9,10,14) 92.3538 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) -113.6826 -DE/DX = 0.0 ! ! D60 D(12,9,10,11) -177.8008 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -18.1057 -DE/DX = 0.0 ! ! D62 D(13,9,10,7) 99.9353 -DE/DX = 0.0 ! ! D63 D(13,9,10,11) 35.8172 -DE/DX = 0.0 ! ! D64 D(13,9,10,14) -164.4877 -DE/DX = 0.0 ! ! D65 D(4,9,13,2) 49.151 -DE/DX = 0.0 ! ! D66 D(5,9,13,2) 31.964 -DE/DX = 0.0 ! ! D67 D(10,9,13,2) -79.4592 -DE/DX = 0.0 ! ! D68 D(12,9,13,2) 132.4969 -DE/DX = 0.0 ! ! D69 D(1,10,11,3) 24.7304 -DE/DX = 0.0 ! ! D70 D(1,10,11,8) 23.5819 -DE/DX = 0.0 ! ! D71 D(1,10,11,15) -79.5419 -DE/DX = 0.0 ! ! D72 D(1,10,11,16) 134.038 -DE/DX = 0.0 ! ! D73 D(5,10,11,3) 4.3482 -DE/DX = 0.0 ! ! D74 D(5,10,11,8) 3.1997 -DE/DX = 0.0 ! ! D75 D(5,10,11,15) -99.9241 -DE/DX = 0.0 ! ! D76 D(5,10,11,16) 113.6558 -DE/DX = 0.0 ! ! D77 D(9,10,11,3) 68.4658 -DE/DX = 0.0 ! ! D78 D(9,10,11,8) 67.3172 -DE/DX = 0.0 ! ! D79 D(9,10,11,15) -35.8066 -DE/DX = 0.0 ! ! D80 D(9,10,11,16) 177.7733 -DE/DX = 0.0 ! ! D81 D(14,10,11,3) -91.2274 -DE/DX = 0.0 ! ! D82 D(14,10,11,8) -92.3759 -DE/DX = 0.0 ! ! D83 D(14,10,11,15) 164.5003 -DE/DX = 0.0 ! ! D84 D(14,10,11,16) 18.0801 -DE/DX = 0.0 ! ! D85 D(7,11,15,2) -31.9794 -DE/DX = 0.0 ! ! D86 D(8,11,15,2) -49.1437 -DE/DX = 0.0 ! ! D87 D(10,11,15,2) 79.4402 -DE/DX = 0.0 ! ! D88 D(16,11,15,2) -132.4833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.954276 -0.463089 0.021099 2 6 0 -1.595144 -1.652405 -0.600759 3 6 0 -1.820066 -2.871673 0.026053 4 1 0 -1.802057 0.465409 -0.500850 5 1 0 -1.850484 -0.383381 1.087325 6 1 0 -1.458806 -1.646936 -1.667920 7 1 0 -1.708228 -2.934971 1.092629 8 1 0 -1.565727 -3.779635 -0.492251 9 6 0 -3.971502 -0.575370 -0.002650 10 6 0 -4.196703 -1.794629 0.624204 11 6 0 -3.837756 -2.984008 0.002605 12 1 0 -4.226054 0.332618 0.515503 13 1 0 -4.083616 -0.512253 -1.069176 14 1 0 -4.333197 -1.799818 1.691356 15 1 0 -3.941635 -3.064041 -1.063612 16 1 0 -3.989938 -3.912260 0.524966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389300 0.000000 3 C 2.412326 1.389280 0.000000 4 H 1.075969 2.130242 3.378472 0.000000 5 H 1.074227 2.127262 2.705332 1.801414 0.000000 6 H 2.121265 1.075849 2.121328 2.437595 3.056363 7 H 2.705350 2.127282 1.074290 3.756404 2.555558 8 H 3.378457 2.130199 1.075975 4.251626 3.756419 9 C 2.020488 2.676717 3.146826 2.457217 2.392409 10 C 2.676792 2.879039 2.676978 3.479633 2.776840 11 C 3.146883 2.677036 2.020951 4.036832 3.448060 12 H 2.457349 3.479662 4.036809 2.631799 2.546167 13 H 2.392740 2.777022 3.448195 2.546434 3.107085 14 H 3.199354 3.573857 3.199678 4.042732 2.921473 15 H 3.448354 2.777223 2.392788 4.165515 4.023106 16 H 4.036655 3.479833 2.457658 5.000311 4.164912 6 7 8 9 10 6 H 0.000000 7 H 3.056448 0.000000 8 H 2.437629 1.801558 0.000000 9 C 3.199221 3.448154 4.036679 0.000000 10 C 3.573754 2.777104 3.479763 1.389336 0.000000 11 C 3.199659 2.392790 2.457645 2.412354 1.389190 12 H 4.042725 4.165293 5.000353 1.075975 2.130225 13 H 2.921579 4.023112 4.165139 1.074258 2.127161 14 H 4.423825 2.921901 4.043106 2.121262 1.075858 15 H 2.921954 3.107112 2.546265 2.705553 2.127250 16 H 4.043151 2.546279 2.632322 3.378395 2.130014 11 12 13 14 15 11 C 0.000000 12 H 3.378439 0.000000 13 H 2.705316 1.801472 0.000000 14 H 2.121237 2.437497 3.056247 0.000000 15 H 1.074252 3.756567 2.555741 3.056376 0.000000 16 H 1.075952 4.251450 3.756342 2.437356 1.801496 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 -0.977483 1.205846 -0.256816 2 6 0 -1.412462 -0.000404 0.277888 3 6 0 -0.976940 -1.206480 -0.256717 4 1 0 -1.301511 2.125453 0.198200 5 1 0 -0.823408 1.277457 -1.317521 6 1 0 -1.803924 -0.000384 1.279989 7 1 0 -0.822894 -1.278101 -1.317490 8 1 0 -1.300381 -2.126173 0.198554 9 6 0 0.976640 1.206478 0.256777 10 6 0 1.412441 0.000428 -0.277802 11 6 0 0.977708 -1.205876 0.256697 12 1 0 1.300250 2.126210 -0.198296 13 1 0 0.822882 1.277934 1.317570 14 1 0 1.804038 0.000697 -1.279861 15 1 0 0.823737 -1.277807 1.317421 16 1 0 1.301788 -2.125240 -0.198730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906212 4.0331546 2.4715225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50790 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20671 0.28004 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34103 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57354 0.87999 0.88841 0.89363 Alpha virt. eigenvalues -- 0.93603 0.97944 0.98265 1.06965 1.07132 Alpha virt. eigenvalues -- 1.07488 1.09168 1.12129 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41950 1.43382 Alpha virt. eigenvalues -- 1.45973 1.48863 1.61260 1.62740 1.67678 Alpha virt. eigenvalues -- 1.77706 1.95823 2.00065 2.28226 2.30803 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373002 0.438337 -0.112856 0.387646 0.397073 -0.042377 2 C 0.438337 5.303724 0.438591 -0.044466 -0.049738 0.407678 3 C -0.112856 0.438591 5.372923 0.003385 0.000553 -0.042359 4 H 0.387646 -0.044466 0.003385 0.471731 -0.024079 -0.002376 5 H 0.397073 -0.049738 0.000553 -0.024079 0.474417 0.002274 6 H -0.042377 0.407678 -0.042359 -0.002376 0.002274 0.468719 7 H 0.000551 -0.049748 0.397084 -0.000042 0.001857 0.002274 8 H 0.003385 -0.044481 0.387646 -0.000062 -0.000042 -0.002376 9 C 0.093504 -0.055818 -0.018444 -0.010553 -0.020995 0.000216 10 C -0.055803 -0.052654 -0.055764 0.001082 -0.006381 0.000010 11 C -0.018437 -0.055751 0.093183 0.000187 0.000461 0.000216 12 H -0.010552 0.001082 0.000187 -0.000291 -0.000561 -0.000016 13 H -0.020979 -0.006380 0.000460 -0.000561 0.000958 0.000398 14 H 0.000216 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H 0.000460 -0.006382 -0.020965 -0.000011 -0.000005 0.000397 16 H 0.000187 0.001081 -0.010521 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.000551 0.003385 0.093504 -0.055803 -0.018437 -0.010552 2 C -0.049748 -0.044481 -0.055818 -0.052654 -0.055751 0.001082 3 C 0.397084 0.387646 -0.018444 -0.055764 0.093183 0.000187 4 H -0.000042 -0.000062 -0.010553 0.001082 0.000187 -0.000291 5 H 0.001857 -0.000042 -0.020995 -0.006381 0.000461 -0.000561 6 H 0.002274 -0.002376 0.000216 0.000010 0.000216 -0.000016 7 H 0.474403 -0.024076 0.000460 -0.006380 -0.020963 -0.000011 8 H -0.024076 0.471732 0.000187 0.001080 -0.010524 0.000000 9 C 0.000460 0.000187 5.373083 0.438322 -0.112848 0.387644 10 C -0.006380 0.001080 0.438322 5.303756 0.438581 -0.044469 11 C -0.020963 -0.010524 -0.112848 0.438581 5.372924 0.003385 12 H -0.000011 0.000000 0.387644 -0.044469 0.003385 0.471752 13 H -0.000005 -0.000011 0.397070 -0.049764 0.000553 -0.024077 14 H 0.000397 -0.000016 -0.042383 0.407683 -0.042374 -0.002378 15 H 0.000956 -0.000561 0.000551 -0.049741 0.397090 -0.000042 16 H -0.000561 -0.000292 0.003386 -0.044503 0.387654 -0.000062 13 14 15 16 1 C -0.020979 0.000216 0.000460 0.000187 2 C -0.006380 0.000010 -0.006382 0.001081 3 C 0.000460 0.000216 -0.020965 -0.010521 4 H -0.000561 -0.000016 -0.000011 0.000000 5 H 0.000958 0.000398 -0.000005 -0.000011 6 H 0.000398 0.000004 0.000397 -0.000016 7 H -0.000005 0.000397 0.000956 -0.000561 8 H -0.000011 -0.000016 -0.000561 -0.000292 9 C 0.397070 -0.042383 0.000551 0.003386 10 C -0.049764 0.407683 -0.049741 -0.044503 11 C 0.000553 -0.042374 0.397090 0.387654 12 H -0.024077 -0.002378 -0.000042 -0.000062 13 H 0.474459 0.002276 0.001857 -0.000042 14 H 0.002276 0.468751 0.002274 -0.002380 15 H 0.001857 0.002274 0.474391 -0.024079 16 H -0.000042 -0.002380 -0.024079 0.471751 Mulliken atomic charges: 1 1 C -0.433358 2 C -0.225085 3 C -0.433318 4 H 0.218428 5 H 0.223819 6 H 0.207335 7 H 0.223804 8 H 0.218411 9 C -0.433382 10 C -0.225055 11 C -0.433336 12 H 0.218410 13 H 0.223789 14 H 0.207320 15 H 0.223809 16 H 0.218408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008890 2 C -0.017750 3 C 0.008897 9 C 0.008817 10 C -0.017735 11 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6424 ZZ= -36.8756 XY= -0.0027 XZ= -2.0226 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3215 ZZ= 2.0883 XY= -0.0027 XZ= -2.0226 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0001 ZZZ= 0.0006 XYY= -0.0002 XXY= 0.0016 XXZ= 0.0004 XZZ= 0.0005 YZZ= -0.0015 YYZ= -0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6929 YYYY= -308.2059 ZZZZ= -86.5067 XXXY= -0.0195 XXXZ= -13.2246 YYYX= -0.0050 YYYZ= -0.0060 ZZZX= -2.6499 ZZZY= -0.0018 XXYY= -111.4749 XXZZ= -73.4683 YYZZ= -68.8289 XXYZ= -0.0011 YYXZ= -4.0217 ZZXY= -0.0006 N-N= 2.317531890812D+02 E-N=-1.001847034852D+03 KE= 2.312263503337D+02 1|1|UNPC-CHWS-273|FTS|RHF|3-21G|C6H10|NF710|11-Mar-2013|0||# opt=(calc fc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair ts 1||0,1|C,-1.9 542757665,-0.4630889835,0.0210987831|C,-1.5951442009,-1.6524048774,-0. 6007585348|C,-1.8200656426,-2.8716734031,0.0260530718|H,-1.802057442,0 .465409096,-0.5008503429|H,-1.8504843728,-0.3833813585,1.0873248592|H, -1.4588063872,-1.6469355347,-1.6679195554|H,-1.7082281449,-2.934971336 6,1.0926292661|H,-1.5657274763,-3.7796349096,-0.4922513889|C,-3.971502 2611,-0.5753696895,-0.0026504883|C,-4.1967026026,-1.794629079,0.624204 0457|C,-3.8377555801,-2.9840077402,0.0026054287|H,-4.2260543746,0.3326 181192,0.5155029527|H,-4.0836156952,-0.5122531605,-1.0691758465|H,-4.3 331967294,-1.7998175174,1.6913558653|H,-3.9416349217,-3.0640413651,-1. 063612497|H,-3.9899384522,-3.9122597401,0.5249657214||Version=EM64W-G0 9RevC.01|State=1-A|HF=-231.6193224|RMSD=4.302e-009|RMSF=2.927e-005|Dip ole=-0.000056,0.0000117,0.0000311|Quadrupole=-4.3805493,2.4482372,1.93 23121,-0.3811547,-0.0133458,-0.0015961|PG=C01 [X(C6H10)]||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:57:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts1.chk ---------- Chair ts 1 ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9542757665,-0.4630889835,0.0210987831 C,0,-1.5951442009,-1.6524048774,-0.6007585348 C,0,-1.8200656426,-2.8716734031,0.0260530718 H,0,-1.802057442,0.465409096,-0.5008503429 H,0,-1.8504843728,-0.3833813585,1.0873248592 H,0,-1.4588063872,-1.6469355347,-1.6679195554 H,0,-1.7082281449,-2.9349713366,1.0926292661 H,0,-1.5657274763,-3.7796349096,-0.4922513889 C,0,-3.9715022611,-0.5753696895,-0.0026504883 C,0,-4.1967026026,-1.794629079,0.6242040457 C,0,-3.8377555801,-2.9840077402,0.0026054287 H,0,-4.2260543746,0.3326181192,0.5155029527 H,0,-4.0836156952,-0.5122531605,-1.0691758465 H,0,-4.3331967294,-1.7998175174,1.6913558653 H,0,-3.9416349217,-3.0640413651,-1.063612497 H,0,-3.9899384522,-3.9122597401,0.5249657214 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.3927 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(2,13) 2.777 calculate D2E/DX2 analytically ! ! R11 R(2,15) 2.7772 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R14 R(3,11) 2.021 calculate D2E/DX2 analytically ! ! R15 R(3,15) 2.3928 calculate D2E/DX2 analytically ! ! R16 R(3,16) 2.4577 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4572 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.3924 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.7768 calculate D2E/DX2 analytically ! ! R20 R(7,10) 2.7771 calculate D2E/DX2 analytically ! ! R21 R(7,11) 2.3928 calculate D2E/DX2 analytically ! ! R22 R(8,11) 2.4576 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R25 R(9,13) 1.0743 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(11,15) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.014 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8694 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.844 calculate D2E/DX2 analytically ! ! A4 A(2,1,10) 83.775 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 127.3173 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 113.815 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 131.0769 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 87.0743 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 85.5603 calculate D2E/DX2 analytically ! ! A10 A(5,1,12) 82.2761 calculate D2E/DX2 analytically ! ! A11 A(5,1,13) 122.6682 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 48.7974 calculate D2E/DX2 analytically ! ! A13 A(10,1,13) 49.2268 calculate D2E/DX2 analytically ! ! A14 A(12,1,13) 43.5823 calculate D2E/DX2 analytically ! ! A15 A(1,2,3) 120.4972 calculate D2E/DX2 analytically ! ! A16 A(1,2,6) 118.19 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 106.9367 calculate D2E/DX2 analytically ! ! A18 A(3,2,6) 118.1975 calculate D2E/DX2 analytically ! ! A19 A(3,2,13) 106.9389 calculate D2E/DX2 analytically ! ! A20 A(6,2,13) 86.7988 calculate D2E/DX2 analytically ! ! A21 A(6,2,15) 86.8093 calculate D2E/DX2 analytically ! ! A22 A(13,2,15) 54.7925 calculate D2E/DX2 analytically ! ! A23 A(2,3,7) 118.868 calculate D2E/DX2 analytically ! ! A24 A(2,3,8) 119.0112 calculate D2E/DX2 analytically ! ! A25 A(2,3,11) 101.8403 calculate D2E/DX2 analytically ! ! A26 A(2,3,16) 127.3097 calculate D2E/DX2 analytically ! ! A27 A(7,3,8) 113.8235 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 122.6627 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 82.2657 calculate D2E/DX2 analytically ! ! A30 A(8,3,15) 85.5481 calculate D2E/DX2 analytically ! ! A31 A(8,3,16) 87.088 calculate D2E/DX2 analytically ! ! A32 A(15,3,16) 43.5794 calculate D2E/DX2 analytically ! ! A33 A(3,7,10) 73.4447 calculate D2E/DX2 analytically ! ! A34 A(4,9,5) 43.5851 calculate D2E/DX2 analytically ! ! A35 A(4,9,10) 127.3222 calculate D2E/DX2 analytically ! ! A36 A(4,9,12) 87.0811 calculate D2E/DX2 analytically ! ! A37 A(4,9,13) 82.2972 calculate D2E/DX2 analytically ! ! A38 A(5,9,12) 85.562 calculate D2E/DX2 analytically ! ! A39 A(5,9,13) 122.6923 calculate D2E/DX2 analytically ! ! A40 A(10,9,12) 119.0089 calculate D2E/DX2 analytically ! ! A41 A(10,9,13) 118.8545 calculate D2E/DX2 analytically ! ! A42 A(12,9,13) 113.8178 calculate D2E/DX2 analytically ! ! A43 A(1,10,7) 59.4428 calculate D2E/DX2 analytically ! ! A44 A(1,10,11) 96.2356 calculate D2E/DX2 analytically ! ! A45 A(1,10,14) 109.4004 calculate D2E/DX2 analytically ! ! A46 A(5,10,7) 54.7915 calculate D2E/DX2 analytically ! ! A47 A(5,10,11) 106.9437 calculate D2E/DX2 analytically ! ! A48 A(5,10,14) 86.8022 calculate D2E/DX2 analytically ! ! A49 A(7,10,9) 106.9307 calculate D2E/DX2 analytically ! ! A50 A(7,10,14) 86.8124 calculate D2E/DX2 analytically ! ! A51 A(9,10,11) 120.5034 calculate D2E/DX2 analytically ! ! A52 A(9,10,14) 118.186 calculate D2E/DX2 analytically ! ! A53 A(11,10,14) 118.1958 calculate D2E/DX2 analytically ! ! A54 A(3,11,10) 101.8405 calculate D2E/DX2 analytically ! ! A55 A(7,11,8) 43.5811 calculate D2E/DX2 analytically ! ! A56 A(7,11,15) 122.6649 calculate D2E/DX2 analytically ! ! A57 A(7,11,16) 85.5492 calculate D2E/DX2 analytically ! ! A58 A(8,11,10) 127.3109 calculate D2E/DX2 analytically ! ! A59 A(8,11,15) 82.2662 calculate D2E/DX2 analytically ! ! A60 A(8,11,16) 87.0891 calculate D2E/DX2 analytically ! ! A61 A(10,11,15) 118.8755 calculate D2E/DX2 analytically ! ! A62 A(10,11,16) 119.0032 calculate D2E/DX2 analytically ! ! A63 A(15,11,16) 113.8225 calculate D2E/DX2 analytically ! ! A64 A(2,13,9) 73.4349 calculate D2E/DX2 analytically ! ! A65 A(2,15,11) 73.4421 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7975 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -18.1036 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -113.6817 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) 35.7901 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -164.5159 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 99.9059 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) -68.4859 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) 91.208 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,15) -4.3701 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,3) -43.7443 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,6) 115.9497 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,15) 20.3716 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -67.3475 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,6) 92.3465 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,15) -3.2317 calculate D2E/DX2 analytically ! ! D16 D(2,1,10,7) 48.897 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) 0.0068 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,14) 122.8531 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,7) 172.4118 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,11) 123.5216 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,14) -113.6321 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,7) -156.1419 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,11) 154.9679 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -82.1858 calculate D2E/DX2 analytically ! ! D25 D(13,1,10,7) 144.9444 calculate D2E/DX2 analytically ! ! D26 D(13,1,10,11) 96.0541 calculate D2E/DX2 analytically ! ! D27 D(13,1,10,14) -141.0995 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,7) -35.7942 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,8) 177.7826 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,11) 68.474 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,16) 67.3212 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) 164.5133 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,8) 18.0901 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,11) -91.2185 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,16) -92.3713 calculate D2E/DX2 analytically ! ! D36 D(13,2,3,7) -99.9172 calculate D2E/DX2 analytically ! ! D37 D(13,2,3,8) 113.6595 calculate D2E/DX2 analytically ! ! D38 D(13,2,3,11) 4.351 calculate D2E/DX2 analytically ! ! D39 D(13,2,3,16) 3.1982 calculate D2E/DX2 analytically ! ! D40 D(3,2,13,9) 64.1679 calculate D2E/DX2 analytically ! ! D41 D(6,2,13,9) -177.2982 calculate D2E/DX2 analytically ! ! D42 D(15,2,13,9) 94.35 calculate D2E/DX2 analytically ! ! D43 D(1,2,15,11) -64.1355 calculate D2E/DX2 analytically ! ! D44 D(6,2,15,11) 177.3354 calculate D2E/DX2 analytically ! ! D45 D(13,2,15,11) -94.3331 calculate D2E/DX2 analytically ! ! D46 D(2,3,7,10) 79.4402 calculate D2E/DX2 analytically ! ! D47 D(8,3,7,10) -132.478 calculate D2E/DX2 analytically ! ! D48 D(15,3,7,10) -31.9761 calculate D2E/DX2 analytically ! ! D49 D(16,3,7,10) -49.1401 calculate D2E/DX2 analytically ! ! D50 D(2,3,11,10) -54.9741 calculate D2E/DX2 analytically ! ! D51 D(1,5,9,10) 116.2922 calculate D2E/DX2 analytically ! ! D52 D(3,7,10,1) -67.8918 calculate D2E/DX2 analytically ! ! D53 D(3,7,10,5) -94.3434 calculate D2E/DX2 analytically ! ! D54 D(3,7,10,9) -64.1515 calculate D2E/DX2 analytically ! ! D55 D(3,7,10,14) 177.3231 calculate D2E/DX2 analytically ! ! D56 D(4,9,10,7) -3.2231 calculate D2E/DX2 analytically ! ! D57 D(4,9,10,11) -67.3413 calculate D2E/DX2 analytically ! ! D58 D(4,9,10,14) 92.3538 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) -113.6826 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,11) -177.8008 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -18.1057 calculate D2E/DX2 analytically ! ! D62 D(13,9,10,7) 99.9353 calculate D2E/DX2 analytically ! ! D63 D(13,9,10,11) 35.8172 calculate D2E/DX2 analytically ! ! D64 D(13,9,10,14) -164.4877 calculate D2E/DX2 analytically ! ! D65 D(4,9,13,2) 49.151 calculate D2E/DX2 analytically ! ! D66 D(5,9,13,2) 31.964 calculate D2E/DX2 analytically ! ! D67 D(10,9,13,2) -79.4592 calculate D2E/DX2 analytically ! ! D68 D(12,9,13,2) 132.4969 calculate D2E/DX2 analytically ! ! D69 D(1,10,11,3) 24.7304 calculate D2E/DX2 analytically ! ! D70 D(1,10,11,8) 23.5819 calculate D2E/DX2 analytically ! ! D71 D(1,10,11,15) -79.5419 calculate D2E/DX2 analytically ! ! D72 D(1,10,11,16) 134.038 calculate D2E/DX2 analytically ! ! D73 D(5,10,11,3) 4.3482 calculate D2E/DX2 analytically ! ! D74 D(5,10,11,8) 3.1997 calculate D2E/DX2 analytically ! ! D75 D(5,10,11,15) -99.9241 calculate D2E/DX2 analytically ! ! D76 D(5,10,11,16) 113.6558 calculate D2E/DX2 analytically ! ! D77 D(9,10,11,3) 68.4658 calculate D2E/DX2 analytically ! ! D78 D(9,10,11,8) 67.3172 calculate D2E/DX2 analytically ! ! D79 D(9,10,11,15) -35.8066 calculate D2E/DX2 analytically ! ! D80 D(9,10,11,16) 177.7733 calculate D2E/DX2 analytically ! ! D81 D(14,10,11,3) -91.2274 calculate D2E/DX2 analytically ! ! D82 D(14,10,11,8) -92.3759 calculate D2E/DX2 analytically ! ! D83 D(14,10,11,15) 164.5003 calculate D2E/DX2 analytically ! ! D84 D(14,10,11,16) 18.0801 calculate D2E/DX2 analytically ! ! D85 D(7,11,15,2) -31.9794 calculate D2E/DX2 analytically ! ! D86 D(8,11,15,2) -49.1437 calculate D2E/DX2 analytically ! ! D87 D(10,11,15,2) 79.4402 calculate D2E/DX2 analytically ! ! D88 D(16,11,15,2) -132.4833 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 -1.954276 -0.463089 0.021099 2 6 0 -1.595144 -1.652405 -0.600759 3 6 0 -1.820066 -2.871673 0.026053 4 1 0 -1.802057 0.465409 -0.500850 5 1 0 -1.850484 -0.383381 1.087325 6 1 0 -1.458806 -1.646936 -1.667920 7 1 0 -1.708228 -2.934971 1.092629 8 1 0 -1.565727 -3.779635 -0.492251 9 6 0 -3.971502 -0.575370 -0.002650 10 6 0 -4.196703 -1.794629 0.624204 11 6 0 -3.837756 -2.984008 0.002605 12 1 0 -4.226054 0.332618 0.515503 13 1 0 -4.083616 -0.512253 -1.069176 14 1 0 -4.333197 -1.799818 1.691356 15 1 0 -3.941635 -3.064041 -1.063612 16 1 0 -3.989938 -3.912260 0.524966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389300 0.000000 3 C 2.412326 1.389280 0.000000 4 H 1.075969 2.130242 3.378472 0.000000 5 H 1.074227 2.127262 2.705332 1.801414 0.000000 6 H 2.121265 1.075849 2.121328 2.437595 3.056363 7 H 2.705350 2.127282 1.074290 3.756404 2.555558 8 H 3.378457 2.130199 1.075975 4.251626 3.756419 9 C 2.020488 2.676717 3.146826 2.457217 2.392409 10 C 2.676792 2.879039 2.676978 3.479633 2.776840 11 C 3.146883 2.677036 2.020951 4.036832 3.448060 12 H 2.457349 3.479662 4.036809 2.631799 2.546167 13 H 2.392740 2.777022 3.448195 2.546434 3.107085 14 H 3.199354 3.573857 3.199678 4.042732 2.921473 15 H 3.448354 2.777223 2.392788 4.165515 4.023106 16 H 4.036655 3.479833 2.457658 5.000311 4.164912 6 7 8 9 10 6 H 0.000000 7 H 3.056448 0.000000 8 H 2.437629 1.801558 0.000000 9 C 3.199221 3.448154 4.036679 0.000000 10 C 3.573754 2.777104 3.479763 1.389336 0.000000 11 C 3.199659 2.392790 2.457645 2.412354 1.389190 12 H 4.042725 4.165293 5.000353 1.075975 2.130225 13 H 2.921579 4.023112 4.165139 1.074258 2.127161 14 H 4.423825 2.921901 4.043106 2.121262 1.075858 15 H 2.921954 3.107112 2.546265 2.705553 2.127250 16 H 4.043151 2.546279 2.632322 3.378395 2.130014 11 12 13 14 15 11 C 0.000000 12 H 3.378439 0.000000 13 H 2.705316 1.801472 0.000000 14 H 2.121237 2.437497 3.056247 0.000000 15 H 1.074252 3.756567 2.555741 3.056376 0.000000 16 H 1.075952 4.251450 3.756342 2.437356 1.801496 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 -0.977483 1.205846 -0.256816 2 6 0 -1.412462 -0.000404 0.277888 3 6 0 -0.976940 -1.206480 -0.256717 4 1 0 -1.301511 2.125453 0.198200 5 1 0 -0.823408 1.277457 -1.317521 6 1 0 -1.803924 -0.000384 1.279989 7 1 0 -0.822894 -1.278101 -1.317490 8 1 0 -1.300381 -2.126173 0.198554 9 6 0 0.976640 1.206478 0.256777 10 6 0 1.412441 0.000428 -0.277802 11 6 0 0.977708 -1.205876 0.256697 12 1 0 1.300250 2.126210 -0.198296 13 1 0 0.822882 1.277934 1.317570 14 1 0 1.804038 0.000697 -1.279861 15 1 0 0.823737 -1.277807 1.317421 16 1 0 1.301788 -2.125240 -0.198730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906212 4.0331546 2.4715225 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7531890812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nf710\Chem labs\COMP 3\chairts1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322421 A.U. after 1 cycles Convg = 0.3863D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-08 6.74D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-09 1.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-10 3.10D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-12 5.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.45D-14 8.63D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.59D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57220 -0.52887 -0.50790 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20671 0.28004 0.28801 0.30974 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34103 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41866 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57354 0.87999 0.88841 0.89363 Alpha virt. eigenvalues -- 0.93603 0.97944 0.98265 1.06965 1.07132 Alpha virt. eigenvalues -- 1.07488 1.09168 1.12129 1.14693 1.20023 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40628 1.41950 1.43382 Alpha virt. eigenvalues -- 1.45973 1.48863 1.61260 1.62740 1.67678 Alpha virt. eigenvalues -- 1.77706 1.95823 2.00065 2.28226 2.30803 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373002 0.438337 -0.112856 0.387646 0.397073 -0.042377 2 C 0.438337 5.303724 0.438591 -0.044466 -0.049738 0.407678 3 C -0.112856 0.438591 5.372923 0.003385 0.000553 -0.042359 4 H 0.387646 -0.044466 0.003385 0.471731 -0.024079 -0.002376 5 H 0.397073 -0.049738 0.000553 -0.024079 0.474417 0.002274 6 H -0.042377 0.407678 -0.042359 -0.002376 0.002274 0.468719 7 H 0.000551 -0.049748 0.397084 -0.000042 0.001857 0.002274 8 H 0.003385 -0.044481 0.387646 -0.000062 -0.000042 -0.002376 9 C 0.093504 -0.055818 -0.018444 -0.010553 -0.020995 0.000216 10 C -0.055803 -0.052654 -0.055764 0.001082 -0.006381 0.000010 11 C -0.018437 -0.055751 0.093183 0.000187 0.000461 0.000216 12 H -0.010552 0.001082 0.000187 -0.000291 -0.000561 -0.000016 13 H -0.020979 -0.006380 0.000460 -0.000561 0.000958 0.000398 14 H 0.000216 0.000010 0.000216 -0.000016 0.000398 0.000004 15 H 0.000460 -0.006382 -0.020965 -0.000011 -0.000005 0.000397 16 H 0.000187 0.001081 -0.010521 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.000551 0.003385 0.093504 -0.055803 -0.018437 -0.010552 2 C -0.049748 -0.044481 -0.055818 -0.052654 -0.055751 0.001082 3 C 0.397084 0.387646 -0.018444 -0.055764 0.093183 0.000187 4 H -0.000042 -0.000062 -0.010553 0.001082 0.000187 -0.000291 5 H 0.001857 -0.000042 -0.020995 -0.006381 0.000461 -0.000561 6 H 0.002274 -0.002376 0.000216 0.000010 0.000216 -0.000016 7 H 0.474403 -0.024076 0.000460 -0.006380 -0.020963 -0.000011 8 H -0.024076 0.471732 0.000187 0.001080 -0.010524 0.000000 9 C 0.000460 0.000187 5.373083 0.438322 -0.112848 0.387644 10 C -0.006380 0.001080 0.438322 5.303756 0.438581 -0.044469 11 C -0.020963 -0.010524 -0.112848 0.438581 5.372924 0.003385 12 H -0.000011 0.000000 0.387644 -0.044469 0.003385 0.471752 13 H -0.000005 -0.000011 0.397070 -0.049764 0.000553 -0.024077 14 H 0.000397 -0.000016 -0.042383 0.407683 -0.042374 -0.002378 15 H 0.000956 -0.000561 0.000551 -0.049741 0.397090 -0.000042 16 H -0.000561 -0.000292 0.003386 -0.044503 0.387654 -0.000062 13 14 15 16 1 C -0.020979 0.000216 0.000460 0.000187 2 C -0.006380 0.000010 -0.006382 0.001081 3 C 0.000460 0.000216 -0.020965 -0.010521 4 H -0.000561 -0.000016 -0.000011 0.000000 5 H 0.000958 0.000398 -0.000005 -0.000011 6 H 0.000398 0.000004 0.000397 -0.000016 7 H -0.000005 0.000397 0.000956 -0.000561 8 H -0.000011 -0.000016 -0.000561 -0.000292 9 C 0.397070 -0.042383 0.000551 0.003386 10 C -0.049764 0.407683 -0.049741 -0.044503 11 C 0.000553 -0.042374 0.397090 0.387654 12 H -0.024077 -0.002378 -0.000042 -0.000062 13 H 0.474459 0.002276 0.001857 -0.000042 14 H 0.002276 0.468751 0.002274 -0.002380 15 H 0.001857 0.002274 0.474391 -0.024079 16 H -0.000042 -0.002380 -0.024079 0.471751 Mulliken atomic charges: 1 1 C -0.433358 2 C -0.225085 3 C -0.433318 4 H 0.218428 5 H 0.223819 6 H 0.207335 7 H 0.223804 8 H 0.218411 9 C -0.433382 10 C -0.225055 11 C -0.433336 12 H 0.218410 13 H 0.223789 14 H 0.207320 15 H 0.223809 16 H 0.218408 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008890 2 C -0.017750 3 C 0.008897 9 C 0.008817 10 C -0.017735 11 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084239 2 C -0.212486 3 C 0.084207 4 H 0.018020 5 H -0.009738 6 H 0.027462 7 H -0.009721 8 H 0.018061 9 C 0.084237 10 C -0.212464 11 C 0.084206 12 H 0.017990 13 H -0.009779 14 H 0.027429 15 H -0.009715 16 H 0.018049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092521 2 C -0.185024 3 C 0.092547 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092449 10 C -0.185034 11 C 0.092541 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3736 YY= -35.6424 ZZ= -36.8756 XY= -0.0027 XZ= -2.0226 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3215 ZZ= 2.0883 XY= -0.0027 XZ= -2.0226 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= -0.0001 ZZZ= 0.0006 XYY= -0.0002 XXY= 0.0016 XXZ= 0.0004 XZZ= 0.0005 YZZ= -0.0015 YYZ= -0.0005 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6929 YYYY= -308.2059 ZZZZ= -86.5067 XXXY= -0.0195 XXXZ= -13.2246 YYYX= -0.0050 YYYZ= -0.0060 ZZZX= -2.6499 ZZZY= -0.0018 XXYY= -111.4749 XXZZ= -73.4683 YYZZ= -68.8289 XXYZ= -0.0011 YYXZ= -4.0217 ZZXY= -0.0006 N-N= 2.317531890812D+02 E-N=-1.001847034797D+03 KE= 2.312263503149D+02 Exact polarizability: 64.160 -0.002 70.943 -5.797 -0.002 49.772 Approx polarizability: 63.862 -0.002 69.196 -7.395 -0.003 45.884 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9045 -0.6060 0.0002 0.0003 0.0006 4.2372 Low frequencies --- 5.0606 209.6084 395.8195 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9045 209.6083 395.8195 Red. masses -- 9.8903 2.2190 6.7648 Frc consts -- 3.8982 0.0574 0.6245 IR Inten -- 5.8515 1.5770 0.0000 Raman Activ -- 0.0004 0.0000 16.9546 Depolar (P) -- 0.2894 0.6736 0.3836 Depolar (U) -- 0.4489 0.8050 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1337 422.0587 497.1107 Red. masses -- 4.3760 1.9979 1.8039 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0001 6.3561 0.0000 Raman Activ -- 17.2252 0.0002 3.8790 Depolar (P) -- 0.7500 0.7103 0.5424 Depolar (U) -- 0.8571 0.8306 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0179 574.7217 876.0817 Red. masses -- 1.5776 2.6365 1.6024 Frc consts -- 0.2591 0.5131 0.7246 IR Inten -- 1.2937 0.0000 171.5576 Raman Activ -- 0.0000 36.1965 0.0061 Depolar (P) -- 0.6613 0.7495 0.7245 Depolar (U) -- 0.7962 0.8568 0.8402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.5808 904.9936 909.5251 Red. masses -- 1.3912 1.1814 1.1446 Frc consts -- 0.6298 0.5701 0.5579 IR Inten -- 0.1060 30.2598 0.0013 Raman Activ -- 9.7451 0.0001 0.7420 Depolar (P) -- 0.7224 0.4696 0.7500 Depolar (U) -- 0.8388 0.6391 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 4 1 0.32 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 6 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.32 0.02 0.16 0.42 -0.02 0.17 0.20 0.11 0.25 9 6 -0.01 -0.03 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.03 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.30 -0.02 -0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 13 1 0.13 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 14 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.13 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 -0.30 0.02 -0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.0810 1087.1173 1097.0775 Red. masses -- 1.2973 1.9463 1.2732 Frc consts -- 0.7938 1.3553 0.9028 IR Inten -- 3.4823 0.0001 38.4561 Raman Activ -- 0.0001 36.3733 0.0001 Depolar (P) -- 0.2363 0.1282 0.1227 Depolar (U) -- 0.3823 0.2272 0.2186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 7 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 10 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 12 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 15 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3430 1135.3168 1137.1857 Red. masses -- 1.0525 1.7029 1.0261 Frc consts -- 0.7604 1.2932 0.7818 IR Inten -- 0.0000 4.3101 2.7715 Raman Activ -- 3.5596 0.0000 0.0000 Depolar (P) -- 0.7500 0.7396 0.3270 Depolar (U) -- 0.8571 0.8503 0.4928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 5 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 7 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 12 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 13 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8223 1221.9277 1247.1984 Red. masses -- 1.2576 1.1709 1.2331 Frc consts -- 1.0053 1.0301 1.1301 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9859 12.5786 7.7124 Depolar (P) -- 0.6642 0.0861 0.7500 Depolar (U) -- 0.7982 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 4 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 5 1 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 12 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 13 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0067 1367.8025 1391.5728 Red. masses -- 1.3424 1.4598 1.8726 Frc consts -- 1.2697 1.6091 2.1365 IR Inten -- 6.1690 2.9501 0.0000 Raman Activ -- 0.0002 0.0001 23.8805 Depolar (P) -- 0.7486 0.7500 0.2106 Depolar (U) -- 0.8562 0.8571 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8350 1414.4021 1575.1773 Red. masses -- 1.3656 1.9625 1.4006 Frc consts -- 1.6038 2.3132 2.0475 IR Inten -- 0.0000 1.1723 4.9180 Raman Activ -- 26.1279 0.0004 0.0000 Depolar (P) -- 0.7500 0.7124 0.3564 Depolar (U) -- 0.8571 0.8320 0.5255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9284 1677.6945 1679.4323 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0325 IR Inten -- 0.0000 0.1984 11.5324 Raman Activ -- 18.3342 0.0011 0.0001 Depolar (P) -- 0.7500 0.7413 0.7477 Depolar (U) -- 0.8571 0.8514 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 4 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 12 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.32 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 15 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6773 1731.9526 3299.2970 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0279 4.4466 6.8008 IR Inten -- 0.0001 0.0000 19.0658 Raman Activ -- 18.7363 3.3383 0.1386 Depolar (P) -- 0.7470 0.7500 0.7236 Depolar (U) -- 0.8552 0.8571 0.8396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.01 0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.10 0.30 0.15 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.23 6 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 7 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.28 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.12 -0.34 0.18 9 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 11 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.10 -0.31 0.16 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.27 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.33 0.17 34 35 36 A A A Frequencies -- 3299.7615 3304.0733 3306.1041 Red. masses -- 1.0588 1.0634 1.0571 Frc consts -- 6.7928 6.8399 6.8075 IR Inten -- 0.0539 0.0055 42.0186 Raman Activ -- 48.3827 148.3378 0.0202 Depolar (P) -- 0.7485 0.2696 0.5225 Depolar (U) -- 0.8562 0.4247 0.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 1 0.11 -0.33 -0.17 0.10 -0.30 -0.15 -0.11 0.32 0.16 5 1 -0.05 -0.01 0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 6 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.01 0.00 -0.01 7 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.05 0.01 0.33 8 1 -0.10 -0.31 0.16 0.10 0.29 -0.15 0.10 0.30 -0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.12 0.34 -0.18 -0.10 -0.28 0.15 0.11 0.31 -0.16 13 1 -0.06 0.01 0.34 0.04 -0.01 -0.22 -0.06 0.02 0.34 14 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.05 0.01 -0.30 0.04 0.01 -0.24 0.06 0.02 -0.34 16 1 -0.10 0.29 0.15 -0.11 0.30 0.16 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8375 3319.4222 3372.5367 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0346 7.4696 IR Inten -- 26.5354 0.0050 6.3374 Raman Activ -- 0.0654 320.2354 0.0120 Depolar (P) -- 0.1075 0.1414 0.5063 Depolar (U) -- 0.1941 0.2477 0.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.35 6 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1333 3378.5404 3383.0256 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4935 7.4898 7.4998 IR Inten -- 0.0027 0.0032 43.2234 Raman Activ -- 122.3769 96.3122 0.0125 Depolar (P) -- 0.6481 0.7366 0.7263 Depolar (U) -- 0.7865 0.8484 0.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.02 -0.03 -0.05 -0.01 0.02 0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.02 -0.03 0.05 -0.01 -0.01 0.03 -0.01 -0.02 0.04 4 1 0.06 -0.19 -0.09 -0.12 0.35 0.17 0.09 -0.27 -0.13 5 1 0.04 0.02 -0.22 -0.07 -0.03 0.46 0.06 0.03 -0.37 6 1 0.06 0.00 -0.15 -0.02 0.00 0.05 0.06 0.00 -0.16 7 1 0.07 -0.03 -0.44 0.04 -0.02 -0.25 0.05 -0.03 -0.35 8 1 0.12 0.36 -0.17 0.06 0.18 -0.09 0.09 0.26 -0.13 9 6 0.02 0.03 -0.05 0.01 0.01 -0.03 -0.01 -0.02 0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 0.01 -0.01 -0.03 -0.02 0.03 0.05 -0.01 0.02 0.04 12 1 -0.12 -0.36 0.17 -0.06 -0.18 0.08 0.09 0.27 -0.13 13 1 -0.07 0.03 0.44 -0.04 0.02 0.25 0.06 -0.03 -0.36 14 1 -0.06 0.00 0.15 0.02 0.00 -0.05 0.06 0.00 -0.16 15 1 -0.04 -0.02 0.21 0.07 0.03 -0.46 0.06 0.03 -0.36 16 1 -0.06 0.18 0.09 0.12 -0.36 -0.17 0.09 -0.27 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.13660 447.47633 730.21434 X 0.99990 -0.00017 -0.01379 Y 0.00017 1.00000 0.00000 Z 0.01379 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19356 0.11861 Rotational constants (GHZ): 4.59062 4.03315 2.47152 1 imaginary frequencies ignored. Zero-point vibrational energy 400700.8 (Joules/Mol) 95.76978 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.58 569.50 603.04 607.25 715.23 (Kelvin) 759.70 826.90 1260.48 1261.20 1302.08 1308.60 1466.23 1564.12 1578.45 1593.22 1633.47 1636.15 1675.92 1758.08 1794.44 1822.94 1967.96 2002.16 2031.31 2035.01 2266.33 2310.57 2413.83 2416.33 2418.12 2491.89 4746.95 4747.61 4753.82 4756.74 4772.18 4775.90 4852.32 4860.37 4860.96 4867.41 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816971D-57 -57.087793 -131.449502 Total V=0 0.129377D+14 13.111858 30.191168 Vib (Bot) 0.217862D-69 -69.661819 -160.402266 Vib (Bot) 1 0.947708D+00 -0.023326 -0.053709 Vib (Bot) 2 0.451671D+00 -0.345178 -0.794802 Vib (Bot) 3 0.419211D+00 -0.377567 -0.869380 Vib (Bot) 4 0.415375D+00 -0.381559 -0.878573 Vib (Bot) 5 0.331464D+00 -0.479564 -1.104237 Vib (Bot) 6 0.303444D+00 -0.517921 -1.192557 Vib (Bot) 7 0.266541D+00 -0.574236 -1.322227 Vib (V=0) 0.345010D+01 0.537832 1.238404 Vib (V=0) 1 0.157152D+01 0.196319 0.452042 Vib (V=0) 2 0.117380D+01 0.069594 0.160246 Vib (V=0) 3 0.115249D+01 0.061636 0.141921 Vib (V=0) 4 0.115003D+01 0.060708 0.139786 Vib (V=0) 5 0.109989D+01 0.041349 0.095210 Vib (V=0) 6 0.108487D+01 0.035380 0.081465 Vib (V=0) 7 0.106661D+01 0.028005 0.064483 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128301D+06 5.108228 11.762130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095666 0.000001926 -0.000002301 2 6 -0.000002295 -0.000075035 0.000029814 3 6 0.000051979 0.000086138 -0.000016838 4 1 -0.000001693 0.000007177 -0.000020146 5 1 0.000002318 0.000001024 0.000013270 6 1 0.000010067 -0.000008522 0.000002558 7 1 -0.000027526 -0.000008151 -0.000038332 8 1 -0.000015575 -0.000010511 -0.000006671 9 6 0.000027930 -0.000037021 -0.000022213 10 6 0.000002193 0.000026595 0.000024435 11 6 -0.000045692 0.000026927 0.000008434 12 1 0.000011727 0.000009979 0.000013271 13 1 0.000034244 0.000022536 0.000001879 14 1 -0.000000150 -0.000011930 -0.000003961 15 1 0.000030780 0.000001057 0.000008455 16 1 0.000017358 -0.000032190 0.000008346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095666 RMS 0.000029270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052398 RMS 0.000007507 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 --- -0.03101 0.00236 0.00590 0.00775 0.00832 Eigenvalues --- 0.00958 0.01007 0.01088 0.01288 0.01399 Eigenvalues --- 0.01652 0.01684 0.01809 0.01894 0.01952 Eigenvalues --- 0.02531 0.02779 0.02954 0.03620 0.04107 Eigenvalues --- 0.04961 0.05472 0.06223 0.07222 0.07490 Eigenvalues --- 0.07858 0.08609 0.10973 0.23078 0.23775 Eigenvalues --- 0.25685 0.28566 0.28896 0.29551 0.29960 Eigenvalues --- 0.30593 0.32853 0.35943 0.36403 0.38867 Eigenvalues --- 0.39218 0.39759 Eigenvectors required to have negative eigenvalues: R4 R14 R16 R6 R22 1 0.32184 -0.31963 -0.21444 0.20765 -0.20527 R17 R15 R7 R21 R18 1 0.20385 -0.14251 0.13980 -0.13589 0.12117 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017668 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00001 0.00000 -0.00006 -0.00006 2.62534 R2 2.03329 0.00002 0.00000 0.00004 0.00004 2.03333 R3 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R4 3.81817 -0.00002 0.00000 -0.00011 -0.00011 3.81806 R5 5.05840 -0.00001 0.00000 -0.00006 -0.00006 5.05834 R6 4.64372 -0.00001 0.00000 -0.00041 -0.00041 4.64331 R7 4.52162 -0.00002 0.00000 -0.00092 -0.00092 4.52070 R8 2.62536 -0.00005 0.00000 -0.00002 -0.00002 2.62534 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.24781 0.00000 0.00000 -0.00028 -0.00028 5.24753 R11 5.24819 -0.00002 0.00000 -0.00066 -0.00066 5.24753 R12 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R13 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R14 3.81904 0.00001 0.00000 -0.00098 -0.00098 3.81806 R15 4.52171 -0.00001 0.00000 -0.00101 -0.00101 4.52070 R16 4.64430 0.00001 0.00000 -0.00099 -0.00099 4.64331 R17 4.64347 -0.00001 0.00000 -0.00016 -0.00016 4.64331 R18 4.52100 0.00000 0.00000 -0.00030 -0.00030 4.52070 R19 5.24747 0.00000 0.00000 0.00006 0.00006 5.24753 R20 5.24797 -0.00001 0.00000 -0.00044 -0.00044 5.24753 R21 4.52172 -0.00001 0.00000 -0.00102 -0.00102 4.52070 R22 4.64428 0.00000 0.00000 -0.00097 -0.00097 4.64331 R23 2.62547 0.00000 0.00000 -0.00013 -0.00013 2.62534 R24 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R25 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R26 2.62519 0.00000 0.00000 0.00015 0.00015 2.62534 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R29 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 A1 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07707 A2 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A3 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A4 1.46215 0.00000 0.00000 0.00001 0.00001 1.46216 A5 2.22211 0.00001 0.00000 0.00017 0.00017 2.22228 A6 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A7 2.28772 0.00000 0.00000 -0.00009 -0.00009 2.28763 A8 1.51973 0.00000 0.00000 0.00007 0.00007 1.51981 A9 1.49331 0.00000 0.00000 -0.00033 -0.00033 1.49297 A10 1.43599 0.00000 0.00000 -0.00030 -0.00030 1.43568 A11 2.14096 0.00000 0.00000 -0.00005 -0.00005 2.14092 A12 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A13 0.85917 0.00001 0.00000 0.00013 0.00013 0.85930 A14 0.76066 0.00001 0.00000 0.00012 0.00012 0.76077 A15 2.10307 0.00000 0.00000 0.00007 0.00007 2.10314 A16 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A17 1.86640 0.00000 0.00000 0.00001 0.00001 1.86640 A18 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A19 1.86644 0.00001 0.00000 -0.00003 -0.00003 1.86640 A20 1.51492 0.00000 0.00000 0.00028 0.00028 1.51520 A21 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A22 0.95631 0.00000 0.00000 0.00020 0.00020 0.95651 A23 2.07464 0.00000 0.00000 0.00011 0.00011 2.07474 A24 2.07714 0.00000 0.00000 -0.00006 -0.00006 2.07708 A25 1.77745 0.00001 0.00000 0.00017 0.00017 1.77762 A26 2.22197 0.00001 0.00000 0.00030 0.00030 2.22228 A27 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A28 2.14087 -0.00001 0.00000 0.00005 0.00005 2.14092 A29 1.43581 -0.00001 0.00000 -0.00012 -0.00012 1.43568 A30 1.49310 0.00000 0.00000 -0.00012 -0.00012 1.49297 A31 1.51997 -0.00001 0.00000 -0.00016 -0.00016 1.51981 A32 0.76060 0.00000 0.00000 0.00017 0.00017 0.76077 A33 1.28185 0.00001 0.00000 0.00000 0.00000 1.28185 A34 0.76070 0.00001 0.00000 0.00007 0.00007 0.76077 A35 2.22219 0.00000 0.00000 0.00009 0.00009 2.22228 A36 1.51985 0.00000 0.00000 -0.00004 -0.00004 1.51981 A37 1.43636 -0.00001 0.00000 -0.00067 -0.00067 1.43568 A38 1.49334 -0.00001 0.00000 -0.00037 -0.00037 1.49297 A39 2.14139 0.00000 0.00000 -0.00047 -0.00047 2.14092 A40 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A41 2.07440 0.00001 0.00000 0.00034 0.00034 2.07474 A42 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A43 1.03747 -0.00001 0.00000 0.00014 0.00014 1.03761 A44 1.67963 0.00000 0.00000 -0.00020 -0.00020 1.67943 A45 1.90940 0.00000 0.00000 0.00023 0.00023 1.90962 A46 0.95629 0.00000 0.00000 0.00022 0.00022 0.95651 A47 1.86652 0.00000 0.00000 -0.00012 -0.00012 1.86640 A48 1.51498 0.00000 0.00000 0.00022 0.00022 1.51520 A49 1.86629 -0.00001 0.00000 0.00011 0.00011 1.86640 A50 1.51516 0.00001 0.00000 0.00004 0.00004 1.51520 A51 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 A52 2.06274 0.00001 0.00000 0.00009 0.00009 2.06283 A53 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A54 1.77745 0.00000 0.00000 0.00017 0.00017 1.77762 A55 0.76063 0.00000 0.00000 0.00014 0.00014 0.76077 A56 2.14091 -0.00001 0.00000 0.00001 0.00001 2.14092 A57 1.49312 0.00000 0.00000 -0.00014 -0.00014 1.49297 A58 2.22199 0.00000 0.00000 0.00028 0.00028 2.22228 A59 1.43582 -0.00001 0.00000 -0.00013 -0.00013 1.43568 A60 1.51999 -0.00001 0.00000 -0.00018 -0.00018 1.51981 A61 2.07477 0.00001 0.00000 -0.00002 -0.00002 2.07474 A62 2.07700 0.00001 0.00000 0.00008 0.00008 2.07707 A63 1.98658 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A64 1.28168 0.00000 0.00000 0.00017 0.00017 1.28185 A65 1.28181 0.00000 0.00000 0.00005 0.00005 1.28185 D1 -3.10315 0.00000 0.00000 0.00047 0.00047 -3.10268 D2 -0.31597 0.00000 0.00000 0.00040 0.00040 -0.31556 D3 -1.98412 0.00000 0.00000 0.00028 0.00028 -1.98384 D4 0.62465 0.00000 0.00000 0.00038 0.00038 0.62503 D5 -2.87134 0.00000 0.00000 0.00031 0.00031 -2.87103 D6 1.74369 0.00001 0.00000 0.00019 0.00019 1.74388 D7 -1.19531 0.00000 0.00000 0.00043 0.00043 -1.19487 D8 1.59188 0.00000 0.00000 0.00036 0.00036 1.59224 D9 -0.07627 0.00000 0.00000 0.00024 0.00024 -0.07603 D10 -0.76348 0.00000 0.00000 0.00032 0.00032 -0.76316 D11 2.02370 0.00000 0.00000 0.00026 0.00026 2.02396 D12 0.35555 0.00000 0.00000 0.00013 0.00013 0.35568 D13 -1.17544 0.00000 0.00000 0.00062 0.00062 -1.17482 D14 1.61175 0.00000 0.00000 0.00055 0.00055 1.61230 D15 -0.05640 0.00001 0.00000 0.00043 0.00043 -0.05597 D16 0.85341 -0.00001 0.00000 -0.00018 -0.00018 0.85323 D17 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D18 2.14419 -0.00001 0.00000 -0.00022 -0.00022 2.14397 D19 3.00915 -0.00001 0.00000 -0.00037 -0.00037 3.00879 D20 2.15586 -0.00001 0.00000 -0.00030 -0.00030 2.15555 D21 -1.98325 -0.00001 0.00000 -0.00040 -0.00040 -1.98366 D22 -2.72519 0.00000 0.00000 0.00020 0.00020 -2.72499 D23 2.70470 0.00000 0.00000 0.00026 0.00026 2.70496 D24 -1.43441 0.00000 0.00000 0.00016 0.00016 -1.43425 D25 2.52976 -0.00001 0.00000 0.00011 0.00011 2.52987 D26 1.67646 0.00000 0.00000 0.00017 0.00017 1.67663 D27 -2.46265 0.00000 0.00000 0.00007 0.00007 -2.46258 D28 -0.62473 0.00000 0.00000 -0.00030 -0.00030 -0.62503 D29 3.10289 -0.00001 0.00000 -0.00021 -0.00021 3.10268 D30 1.19510 0.00000 0.00000 -0.00022 -0.00022 1.19487 D31 1.17498 0.00000 0.00000 -0.00016 -0.00016 1.17482 D32 2.87130 0.00000 0.00000 -0.00026 -0.00026 2.87103 D33 0.31573 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D34 -1.59206 -0.00001 0.00000 -0.00018 -0.00018 -1.59224 D35 -1.61218 0.00000 0.00000 -0.00012 -0.00012 -1.61230 D36 -1.74388 0.00000 0.00000 0.00001 0.00001 -1.74388 D37 1.98373 0.00000 0.00000 0.00011 0.00011 1.98384 D38 0.07594 0.00000 0.00000 0.00009 0.00009 0.07603 D39 0.05582 0.00001 0.00000 0.00015 0.00015 0.05597 D40 1.11994 -0.00001 0.00000 -0.00039 -0.00039 1.11955 D41 -3.09444 -0.00001 0.00000 -0.00042 -0.00042 -3.09486 D42 1.64672 -0.00001 0.00000 -0.00033 -0.00033 1.64639 D43 -1.11938 0.00000 0.00000 -0.00018 -0.00018 -1.11955 D44 3.09509 0.00000 0.00000 -0.00023 -0.00023 3.09486 D45 -1.64642 0.00000 0.00000 0.00004 0.00004 -1.64639 D46 1.38649 0.00000 0.00000 0.00012 0.00012 1.38661 D47 -2.31218 0.00001 0.00000 0.00003 0.00003 -2.31215 D48 -0.55809 0.00000 0.00000 -0.00016 -0.00016 -0.55825 D49 -0.85766 -0.00001 0.00000 -0.00019 -0.00019 -0.85785 D50 -0.95948 0.00000 0.00000 -0.00002 -0.00002 -0.95950 D51 2.02968 0.00000 0.00000 -0.00028 -0.00028 2.02941 D52 -1.18494 0.00000 0.00000 0.00018 0.00018 -1.18475 D53 -1.64660 0.00000 0.00000 0.00021 0.00021 -1.64639 D54 -1.11966 0.00001 0.00000 0.00010 0.00010 -1.11955 D55 3.09487 0.00000 0.00000 -0.00002 -0.00002 3.09486 D56 -0.05625 -0.00001 0.00000 0.00028 0.00028 -0.05597 D57 -1.17533 0.00000 0.00000 0.00051 0.00051 -1.17482 D58 1.61188 0.00000 0.00000 0.00042 0.00042 1.61230 D59 -1.98414 0.00000 0.00000 0.00030 0.00030 -1.98384 D60 -3.10321 0.00000 0.00000 0.00053 0.00053 -3.10268 D61 -0.31600 0.00000 0.00000 0.00044 0.00044 -0.31556 D62 1.74420 -0.00001 0.00000 -0.00032 -0.00032 1.74388 D63 0.62513 0.00000 0.00000 -0.00010 -0.00010 0.62503 D64 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D65 0.85785 0.00001 0.00000 0.00000 0.00000 0.85785 D66 0.55788 0.00001 0.00000 0.00037 0.00037 0.55825 D67 -1.38682 0.00000 0.00000 0.00021 0.00021 -1.38661 D68 2.31251 0.00000 0.00000 -0.00036 -0.00036 2.31215 D69 0.43163 0.00000 0.00000 0.00009 0.00009 0.43172 D70 0.41158 0.00000 0.00000 0.00007 0.00007 0.41166 D71 -1.38827 0.00000 0.00000 0.00008 0.00008 -1.38819 D72 2.33940 -0.00001 0.00000 0.00012 0.00012 2.33952 D73 0.07589 -0.00001 0.00000 0.00014 0.00014 0.07603 D74 0.05585 0.00000 0.00000 0.00013 0.00013 0.05597 D75 -1.74400 0.00000 0.00000 0.00013 0.00013 -1.74388 D76 1.98367 -0.00001 0.00000 0.00017 0.00017 1.98384 D77 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D78 1.17491 0.00000 0.00000 -0.00009 -0.00009 1.17482 D79 -0.62494 0.00000 0.00000 -0.00009 -0.00009 -0.62503 D80 3.10273 -0.00001 0.00000 -0.00005 -0.00005 3.10268 D81 -1.59222 0.00000 0.00000 -0.00003 -0.00003 -1.59224 D82 -1.61226 0.00000 0.00000 -0.00004 -0.00004 -1.61230 D83 2.87107 0.00000 0.00000 -0.00004 -0.00004 2.87103 D84 0.31556 -0.00001 0.00000 0.00001 0.00001 0.31556 D85 -0.55815 0.00001 0.00000 -0.00010 -0.00010 -0.55825 D86 -0.85772 0.00001 0.00000 -0.00013 -0.00013 -0.85785 D87 1.38649 0.00000 0.00000 0.00012 0.00012 1.38661 D88 -2.31227 0.00002 0.00000 0.00012 0.00012 -2.31215 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-5.651557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,12) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,13) 2.3927 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,13) 2.777 -DE/DX = 0.0 ! ! R11 R(2,15) 2.7772 -DE/DX = 0.0 ! ! R12 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R13 R(3,8) 1.076 -DE/DX = 0.0 ! ! R14 R(3,11) 2.021 -DE/DX = 0.0 ! ! R15 R(3,15) 2.3928 -DE/DX = 0.0 ! ! R16 R(3,16) 2.4577 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4572 -DE/DX = 0.0 ! ! R18 R(5,9) 2.3924 -DE/DX = 0.0 ! ! R19 R(5,10) 2.7768 -DE/DX = 0.0 ! ! R20 R(7,10) 2.7771 -DE/DX = 0.0 ! ! R21 R(7,11) 2.3928 -DE/DX = 0.0 ! ! R22 R(8,11) 2.4576 -DE/DX = 0.0 ! ! R23 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R24 R(9,12) 1.076 -DE/DX = 0.0 ! ! R25 R(9,13) 1.0743 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R27 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R28 R(11,15) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.014 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8694 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.844 -DE/DX = 0.0 ! ! A4 A(2,1,10) 83.775 -DE/DX = 0.0 ! ! A5 A(2,1,12) 127.3173 -DE/DX = 0.0 ! ! A6 A(4,1,5) 113.815 -DE/DX = 0.0 ! ! A7 A(4,1,10) 131.0769 -DE/DX = 0.0 ! ! A8 A(4,1,12) 87.0743 -DE/DX = 0.0 ! ! A9 A(4,1,13) 85.5603 -DE/DX = 0.0 ! ! A10 A(5,1,12) 82.2761 -DE/DX = 0.0 ! ! A11 A(5,1,13) 122.6682 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7974 -DE/DX = 0.0 ! ! A13 A(10,1,13) 49.2268 -DE/DX = 0.0 ! ! A14 A(12,1,13) 43.5823 -DE/DX = 0.0 ! ! A15 A(1,2,3) 120.4972 -DE/DX = 0.0 ! ! A16 A(1,2,6) 118.19 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.9367 -DE/DX = 0.0 ! ! A18 A(3,2,6) 118.1975 -DE/DX = 0.0 ! ! A19 A(3,2,13) 106.9389 -DE/DX = 0.0 ! ! A20 A(6,2,13) 86.7988 -DE/DX = 0.0 ! ! A21 A(6,2,15) 86.8093 -DE/DX = 0.0 ! ! A22 A(13,2,15) 54.7925 -DE/DX = 0.0 ! ! A23 A(2,3,7) 118.868 -DE/DX = 0.0 ! ! A24 A(2,3,8) 119.0112 -DE/DX = 0.0 ! ! A25 A(2,3,11) 101.8403 -DE/DX = 0.0 ! ! A26 A(2,3,16) 127.3097 -DE/DX = 0.0 ! ! A27 A(7,3,8) 113.8235 -DE/DX = 0.0 ! ! A28 A(7,3,15) 122.6627 -DE/DX = 0.0 ! ! A29 A(7,3,16) 82.2657 -DE/DX = 0.0 ! ! A30 A(8,3,15) 85.5481 -DE/DX = 0.0 ! ! A31 A(8,3,16) 87.088 -DE/DX = 0.0 ! ! A32 A(15,3,16) 43.5794 -DE/DX = 0.0 ! ! A33 A(3,7,10) 73.4447 -DE/DX = 0.0 ! ! A34 A(4,9,5) 43.5851 -DE/DX = 0.0 ! ! A35 A(4,9,10) 127.3222 -DE/DX = 0.0 ! ! A36 A(4,9,12) 87.0811 -DE/DX = 0.0 ! ! A37 A(4,9,13) 82.2972 -DE/DX = 0.0 ! ! A38 A(5,9,12) 85.562 -DE/DX = 0.0 ! ! A39 A(5,9,13) 122.6923 -DE/DX = 0.0 ! ! A40 A(10,9,12) 119.0089 -DE/DX = 0.0 ! ! A41 A(10,9,13) 118.8545 -DE/DX = 0.0 ! ! A42 A(12,9,13) 113.8178 -DE/DX = 0.0 ! ! A43 A(1,10,7) 59.4428 -DE/DX = 0.0 ! ! A44 A(1,10,11) 96.2356 -DE/DX = 0.0 ! ! A45 A(1,10,14) 109.4004 -DE/DX = 0.0 ! ! A46 A(5,10,7) 54.7915 -DE/DX = 0.0 ! ! A47 A(5,10,11) 106.9437 -DE/DX = 0.0 ! ! A48 A(5,10,14) 86.8022 -DE/DX = 0.0 ! ! A49 A(7,10,9) 106.9307 -DE/DX = 0.0 ! ! A50 A(7,10,14) 86.8124 -DE/DX = 0.0 ! ! A51 A(9,10,11) 120.5034 -DE/DX = 0.0 ! ! A52 A(9,10,14) 118.186 -DE/DX = 0.0 ! ! A53 A(11,10,14) 118.1958 -DE/DX = 0.0 ! ! A54 A(3,11,10) 101.8405 -DE/DX = 0.0 ! ! A55 A(7,11,8) 43.5811 -DE/DX = 0.0 ! ! A56 A(7,11,15) 122.6649 -DE/DX = 0.0 ! ! A57 A(7,11,16) 85.5492 -DE/DX = 0.0 ! ! A58 A(8,11,10) 127.3109 -DE/DX = 0.0 ! ! A59 A(8,11,15) 82.2662 -DE/DX = 0.0 ! ! A60 A(8,11,16) 87.0891 -DE/DX = 0.0 ! ! A61 A(10,11,15) 118.8755 -DE/DX = 0.0 ! ! A62 A(10,11,16) 119.0032 -DE/DX = 0.0 ! ! A63 A(15,11,16) 113.8225 -DE/DX = 0.0 ! ! A64 A(2,13,9) 73.4349 -DE/DX = 0.0 ! ! A65 A(2,15,11) 73.4421 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7975 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -18.1036 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -113.6817 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) 35.7901 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -164.5159 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 99.9059 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) -68.4859 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 91.208 -DE/DX = 0.0 ! ! D9 D(9,1,2,15) -4.3701 -DE/DX = 0.0 ! ! D10 D(10,1,2,3) -43.7443 -DE/DX = 0.0 ! ! D11 D(10,1,2,6) 115.9497 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.3716 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -67.3475 -DE/DX = 0.0 ! ! D14 D(12,1,2,6) 92.3465 -DE/DX = 0.0 ! ! D15 D(12,1,2,15) -3.2317 -DE/DX = 0.0 ! ! D16 D(2,1,10,7) 48.897 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) 0.0068 -DE/DX = 0.0 ! ! D18 D(2,1,10,14) 122.8531 -DE/DX = 0.0 ! ! D19 D(4,1,10,7) 172.4118 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) 123.5216 -DE/DX = 0.0 ! ! D21 D(4,1,10,14) -113.6321 -DE/DX = 0.0 ! ! D22 D(12,1,10,7) -156.1419 -DE/DX = 0.0 ! ! D23 D(12,1,10,11) 154.9679 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -82.1858 -DE/DX = 0.0 ! ! D25 D(13,1,10,7) 144.9444 -DE/DX = 0.0 ! ! D26 D(13,1,10,11) 96.0541 -DE/DX = 0.0 ! ! D27 D(13,1,10,14) -141.0995 -DE/DX = 0.0 ! ! D28 D(1,2,3,7) -35.7942 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) 177.7826 -DE/DX = 0.0 ! ! D30 D(1,2,3,11) 68.474 -DE/DX = 0.0 ! ! D31 D(1,2,3,16) 67.3212 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) 164.5133 -DE/DX = 0.0 ! ! D33 D(6,2,3,8) 18.0901 -DE/DX = 0.0 ! ! D34 D(6,2,3,11) -91.2185 -DE/DX = 0.0 ! ! D35 D(6,2,3,16) -92.3713 -DE/DX = 0.0 ! ! D36 D(13,2,3,7) -99.9172 -DE/DX = 0.0 ! ! D37 D(13,2,3,8) 113.6595 -DE/DX = 0.0 ! ! D38 D(13,2,3,11) 4.351 -DE/DX = 0.0 ! ! D39 D(13,2,3,16) 3.1982 -DE/DX = 0.0 ! ! D40 D(3,2,13,9) 64.1679 -DE/DX = 0.0 ! ! D41 D(6,2,13,9) -177.2982 -DE/DX = 0.0 ! ! D42 D(15,2,13,9) 94.35 -DE/DX = 0.0 ! ! D43 D(1,2,15,11) -64.1355 -DE/DX = 0.0 ! ! D44 D(6,2,15,11) 177.3354 -DE/DX = 0.0 ! ! D45 D(13,2,15,11) -94.3331 -DE/DX = 0.0 ! ! D46 D(2,3,7,10) 79.4402 -DE/DX = 0.0 ! ! D47 D(8,3,7,10) -132.478 -DE/DX = 0.0 ! ! D48 D(15,3,7,10) -31.9761 -DE/DX = 0.0 ! ! D49 D(16,3,7,10) -49.1401 -DE/DX = 0.0 ! ! D50 D(2,3,11,10) -54.9741 -DE/DX = 0.0 ! ! D51 D(1,5,9,10) 116.2922 -DE/DX = 0.0 ! ! D52 D(3,7,10,1) -67.8918 -DE/DX = 0.0 ! ! D53 D(3,7,10,5) -94.3434 -DE/DX = 0.0 ! ! D54 D(3,7,10,9) -64.1515 -DE/DX = 0.0 ! ! D55 D(3,7,10,14) 177.3231 -DE/DX = 0.0 ! ! D56 D(4,9,10,7) -3.2231 -DE/DX = 0.0 ! ! D57 D(4,9,10,11) -67.3413 -DE/DX = 0.0 ! ! D58 D(4,9,10,14) 92.3538 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) -113.6826 -DE/DX = 0.0 ! ! D60 D(12,9,10,11) -177.8008 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -18.1057 -DE/DX = 0.0 ! ! D62 D(13,9,10,7) 99.9353 -DE/DX = 0.0 ! ! D63 D(13,9,10,11) 35.8172 -DE/DX = 0.0 ! ! D64 D(13,9,10,14) -164.4877 -DE/DX = 0.0 ! ! D65 D(4,9,13,2) 49.151 -DE/DX = 0.0 ! ! D66 D(5,9,13,2) 31.964 -DE/DX = 0.0 ! ! D67 D(10,9,13,2) -79.4592 -DE/DX = 0.0 ! ! D68 D(12,9,13,2) 132.4969 -DE/DX = 0.0 ! ! D69 D(1,10,11,3) 24.7304 -DE/DX = 0.0 ! ! D70 D(1,10,11,8) 23.5819 -DE/DX = 0.0 ! ! D71 D(1,10,11,15) -79.5419 -DE/DX = 0.0 ! ! D72 D(1,10,11,16) 134.038 -DE/DX = 0.0 ! ! D73 D(5,10,11,3) 4.3482 -DE/DX = 0.0 ! ! D74 D(5,10,11,8) 3.1997 -DE/DX = 0.0 ! ! D75 D(5,10,11,15) -99.9241 -DE/DX = 0.0 ! ! D76 D(5,10,11,16) 113.6558 -DE/DX = 0.0 ! ! D77 D(9,10,11,3) 68.4658 -DE/DX = 0.0 ! ! D78 D(9,10,11,8) 67.3172 -DE/DX = 0.0 ! ! D79 D(9,10,11,15) -35.8066 -DE/DX = 0.0 ! ! D80 D(9,10,11,16) 177.7733 -DE/DX = 0.0 ! ! D81 D(14,10,11,3) -91.2274 -DE/DX = 0.0 ! ! D82 D(14,10,11,8) -92.3759 -DE/DX = 0.0 ! ! D83 D(14,10,11,15) 164.5003 -DE/DX = 0.0 ! ! D84 D(14,10,11,16) 18.0801 -DE/DX = 0.0 ! ! D85 D(7,11,15,2) -31.9794 -DE/DX = 0.0 ! ! D86 D(8,11,15,2) -49.1437 -DE/DX = 0.0 ! ! D87 D(10,11,15,2) 79.4402 -DE/DX = 0.0 ! ! 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 13:57:20 2013.