Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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 30-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\transition state\trial_d.chk ------------------------------------- # opt=(ts,modredundant) freq hf/3-21g ------------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.29428 -0.69578 -0.29112 H 1.83236 -1.20646 -1.06838 C 1.29552 0.69433 -0.28996 H 1.8349 1.20543 -1.06604 C 0.42205 -1.41213 0.49284 H 0.35306 -2.47807 0.3779 H 0.12914 -1.04815 1.45669 C 0.42394 1.41076 0.49461 H 0.12915 1.04515 1.45728 H 0.35685 2.47707 0.38205 C -1.52659 -0.6891 -0.22829 H -2.04597 -1.21507 0.55075 H -1.43191 -1.22413 -1.15124 C -1.52413 0.69175 -0.23208 H -1.4251 1.22093 -1.15793 H -2.04285 1.2243 0.54289 The following ModRedundant input section has been read: B 8 14 D B 5 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.3901 estimate D2E/DX2 ! ! R3 R(1,5) 1.3742 estimate D2E/DX2 ! ! R4 R(1,11) 2.8216 estimate D2E/DX2 ! ! R5 R(3,4) 1.0745 estimate D2E/DX2 ! ! R6 R(3,8) 1.3742 estimate D2E/DX2 ! ! R7 R(3,14) 2.8202 estimate D2E/DX2 ! ! R8 R(5,6) 1.0743 estimate D2E/DX2 ! ! R9 R(5,7) 1.0711 estimate D2E/DX2 ! ! R10 R(5,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R11 R(5,12) 2.4766 estimate D2E/DX2 ! ! R12 R(5,13) 2.4851 estimate D2E/DX2 ! ! R13 R(6,11) 2.6648 estimate D2E/DX2 ! ! R14 R(7,11) 2.3895 estimate D2E/DX2 ! ! R15 R(8,9) 1.0711 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,15) 2.4871 estimate D2E/DX2 ! ! R19 R(8,16) 2.4743 estimate D2E/DX2 ! ! R20 R(9,14) 2.39 estimate D2E/DX2 ! ! R21 R(10,14) 2.6651 estimate D2E/DX2 ! ! R22 R(11,12) 1.0739 estimate D2E/DX2 ! ! R23 R(11,13) 1.071 estimate D2E/DX2 ! ! R24 R(11,14) 1.3809 estimate D2E/DX2 ! ! R25 R(14,15) 1.071 estimate D2E/DX2 ! ! R26 R(14,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.3887 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.8666 estimate D2E/DX2 ! ! A3 A(2,1,11) 121.1913 estimate D2E/DX2 ! ! A4 A(3,1,5) 121.4234 estimate D2E/DX2 ! ! A5 A(3,1,11) 89.9142 estimate D2E/DX2 ! ! A6 A(1,3,4) 118.3935 estimate D2E/DX2 ! ! A7 A(1,3,8) 121.4161 estimate D2E/DX2 ! ! A8 A(1,3,14) 89.8976 estimate D2E/DX2 ! ! A9 A(4,3,8) 118.8668 estimate D2E/DX2 ! ! A10 A(4,3,14) 121.1416 estimate D2E/DX2 ! ! A11 A(1,5,6) 119.7967 estimate D2E/DX2 ! ! A12 A(1,5,7) 120.6487 estimate D2E/DX2 ! ! A13 A(1,5,12) 127.184 estimate D2E/DX2 ! ! A14 A(1,5,13) 93.2486 estimate D2E/DX2 ! ! A15 A(6,5,7) 114.5739 estimate D2E/DX2 ! ! A16 A(6,5,12) 91.0 estimate D2E/DX2 ! ! A17 A(6,5,13) 87.4993 estimate D2E/DX2 ! ! A18 A(7,5,12) 71.3007 estimate D2E/DX2 ! ! A19 A(7,5,13) 111.4453 estimate D2E/DX2 ! ! A20 A(12,5,13) 42.7753 estimate D2E/DX2 ! ! A21 A(3,8,9) 120.6447 estimate D2E/DX2 ! ! A22 A(3,8,10) 119.8171 estimate D2E/DX2 ! ! A23 A(3,8,15) 93.0033 estimate D2E/DX2 ! ! A24 A(3,8,16) 127.169 estimate D2E/DX2 ! ! A25 A(9,8,10) 114.5673 estimate D2E/DX2 ! ! A26 A(9,8,15) 111.5004 estimate D2E/DX2 ! ! A27 A(9,8,16) 71.4803 estimate D2E/DX2 ! ! A28 A(10,8,15) 87.6911 estimate D2E/DX2 ! ! A29 A(10,8,16) 90.8355 estimate D2E/DX2 ! ! A30 A(15,8,16) 42.7796 estimate D2E/DX2 ! ! A31 A(1,11,6) 45.4349 estimate D2E/DX2 ! ! A32 A(1,11,7) 47.3583 estimate D2E/DX2 ! ! A33 A(1,11,12) 119.9004 estimate D2E/DX2 ! ! A34 A(1,11,13) 83.7566 estimate D2E/DX2 ! ! A35 A(1,11,14) 90.0299 estimate D2E/DX2 ! ! A36 A(5,11,14) 109.1454 estimate D2E/DX2 ! ! A37 A(6,11,7) 41.4036 estimate D2E/DX2 ! ! A38 A(6,11,12) 81.217 estimate D2E/DX2 ! ! A39 A(6,11,13) 78.3634 estimate D2E/DX2 ! ! A40 A(6,11,14) 132.1214 estimate D2E/DX2 ! ! A41 A(7,11,12) 75.521 estimate D2E/DX2 ! ! A42 A(7,11,13) 118.1225 estimate D2E/DX2 ! ! A43 A(7,11,14) 98.6826 estimate D2E/DX2 ! ! A44 A(12,11,13) 115.0377 estimate D2E/DX2 ! ! A45 A(12,11,14) 119.5128 estimate D2E/DX2 ! ! A46 A(13,11,14) 119.8047 estimate D2E/DX2 ! ! A47 A(3,14,9) 47.3725 estimate D2E/DX2 ! ! A48 A(3,14,10) 45.4505 estimate D2E/DX2 ! ! A49 A(3,14,11) 90.1579 estimate D2E/DX2 ! ! A50 A(3,14,15) 83.6479 estimate D2E/DX2 ! ! A51 A(3,14,16) 119.8203 estimate D2E/DX2 ! ! A52 A(8,14,11) 109.1168 estimate D2E/DX2 ! ! A53 A(9,14,10) 41.3956 estimate D2E/DX2 ! ! A54 A(9,14,11) 98.4624 estimate D2E/DX2 ! ! A55 A(9,14,15) 118.2958 estimate D2E/DX2 ! ! A56 A(9,14,16) 75.5653 estimate D2E/DX2 ! ! A57 A(10,14,11) 132.1072 estimate D2E/DX2 ! ! A58 A(10,14,15) 78.6354 estimate D2E/DX2 ! ! A59 A(10,14,16) 80.9335 estimate D2E/DX2 ! ! A60 A(11,14,15) 119.7775 estimate D2E/DX2 ! ! A61 A(11,14,16) 119.5423 estimate D2E/DX2 ! ! A62 A(15,14,16) 115.0538 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0308 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 166.6809 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 125.9072 estimate D2E/DX2 ! ! D4 D(5,1,3,4) -166.7538 estimate D2E/DX2 ! ! D5 D(5,1,3,8) -0.042 estimate D2E/DX2 ! ! D6 D(5,1,3,14) -40.8158 estimate D2E/DX2 ! ! D7 D(11,1,3,4) -126.0378 estimate D2E/DX2 ! ! D8 D(11,1,3,8) 40.674 estimate D2E/DX2 ! ! D9 D(11,1,3,14) -0.0998 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 5.3056 estimate D2E/DX2 ! ! D11 D(2,1,5,7) 158.9871 estimate D2E/DX2 ! ! D12 D(2,1,5,12) -112.0584 estimate D2E/DX2 ! ! D13 D(2,1,5,13) -83.6713 estimate D2E/DX2 ! ! D14 D(3,1,5,6) 171.9668 estimate D2E/DX2 ! ! D15 D(3,1,5,7) -34.3516 estimate D2E/DX2 ! ! D16 D(3,1,5,12) 54.6029 estimate D2E/DX2 ! ! D17 D(3,1,5,13) 82.99 estimate D2E/DX2 ! ! D18 D(2,1,11,6) 76.2998 estimate D2E/DX2 ! ! D19 D(2,1,11,7) 134.6865 estimate D2E/DX2 ! ! D20 D(2,1,11,12) 111.851 estimate D2E/DX2 ! ! D21 D(2,1,11,13) -3.5024 estimate D2E/DX2 ! ! D22 D(2,1,11,14) -123.4993 estimate D2E/DX2 ! ! D23 D(3,1,11,6) -159.9971 estimate D2E/DX2 ! ! D24 D(3,1,11,7) -101.6104 estimate D2E/DX2 ! ! D25 D(3,1,11,12) -124.4459 estimate D2E/DX2 ! ! D26 D(3,1,11,13) 120.2007 estimate D2E/DX2 ! ! D27 D(3,1,11,14) 0.2038 estimate D2E/DX2 ! ! D28 D(1,3,8,9) 34.3038 estimate D2E/DX2 ! ! D29 D(1,3,8,10) -171.9917 estimate D2E/DX2 ! ! D30 D(1,3,8,15) -82.9331 estimate D2E/DX2 ! ! D31 D(1,3,8,16) -54.8874 estimate D2E/DX2 ! ! D32 D(4,3,8,9) -159.0456 estimate D2E/DX2 ! ! D33 D(4,3,8,10) -5.3411 estimate D2E/DX2 ! ! D34 D(4,3,8,15) 83.7175 estimate D2E/DX2 ! ! D35 D(4,3,8,16) 111.7632 estimate D2E/DX2 ! ! D36 D(1,3,14,9) 101.5931 estimate D2E/DX2 ! ! D37 D(1,3,14,10) 159.9521 estimate D2E/DX2 ! ! D38 D(1,3,14,11) 0.2039 estimate D2E/DX2 ! ! D39 D(1,3,14,15) -119.7562 estimate D2E/DX2 ! ! D40 D(1,3,14,16) 124.947 estimate D2E/DX2 ! ! D41 D(4,3,14,9) -134.7299 estimate D2E/DX2 ! ! D42 D(4,3,14,10) -76.3709 estimate D2E/DX2 ! ! D43 D(4,3,14,11) 123.8809 estimate D2E/DX2 ! ! D44 D(4,3,14,15) 3.9208 estimate D2E/DX2 ! ! D45 D(4,3,14,16) -111.376 estimate D2E/DX2 ! ! D46 D(1,11,14,3) -0.1004 estimate D2E/DX2 ! ! D47 D(1,11,14,8) -21.7964 estimate D2E/DX2 ! ! D48 D(1,11,14,9) -46.9217 estimate D2E/DX2 ! ! D49 D(1,11,14,10) -19.5211 estimate D2E/DX2 ! ! D50 D(1,11,14,15) 82.6673 estimate D2E/DX2 ! ! D51 D(1,11,14,16) -125.0711 estimate D2E/DX2 ! ! D52 D(5,11,14,3) 21.4201 estimate D2E/DX2 ! ! D53 D(5,11,14,8) -0.2759 estimate D2E/DX2 ! ! D54 D(5,11,14,9) -25.4012 estimate D2E/DX2 ! ! D55 D(5,11,14,10) 1.9995 estimate D2E/DX2 ! ! D56 D(5,11,14,15) 104.1878 estimate D2E/DX2 ! ! D57 D(5,11,14,16) -103.5506 estimate D2E/DX2 ! ! D58 D(6,11,14,3) 18.8867 estimate D2E/DX2 ! ! D59 D(6,11,14,8) -2.8092 estimate D2E/DX2 ! ! D60 D(6,11,14,9) -27.9346 estimate D2E/DX2 ! ! D61 D(6,11,14,10) -0.5339 estimate D2E/DX2 ! ! D62 D(6,11,14,15) 101.6544 estimate D2E/DX2 ! ! D63 D(6,11,14,16) -106.084 estimate D2E/DX2 ! ! D64 D(7,11,14,3) 46.6494 estimate D2E/DX2 ! ! D65 D(7,11,14,8) 24.9535 estimate D2E/DX2 ! ! D66 D(7,11,14,9) -0.1719 estimate D2E/DX2 ! ! D67 D(7,11,14,10) 27.2288 estimate D2E/DX2 ! ! D68 D(7,11,14,15) 129.4171 estimate D2E/DX2 ! ! D69 D(7,11,14,16) -78.3213 estimate D2E/DX2 ! ! D70 D(12,11,14,3) 124.8673 estimate D2E/DX2 ! ! D71 D(12,11,14,8) 103.1714 estimate D2E/DX2 ! ! D72 D(12,11,14,9) 78.046 estimate D2E/DX2 ! ! D73 D(12,11,14,10) 105.4467 estimate D2E/DX2 ! ! D74 D(12,11,14,15) -152.365 estimate D2E/DX2 ! ! D75 D(12,11,14,16) -0.1034 estimate D2E/DX2 ! ! D76 D(13,11,14,3) -82.9179 estimate D2E/DX2 ! ! D77 D(13,11,14,8) -104.6138 estimate D2E/DX2 ! ! D78 D(13,11,14,9) -129.7391 estimate D2E/DX2 ! ! D79 D(13,11,14,10) -102.3385 estimate D2E/DX2 ! ! D80 D(13,11,14,15) -0.1501 estimate D2E/DX2 ! ! D81 D(13,11,14,16) 152.1114 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294281 -0.695777 -0.291120 2 1 0 1.832358 -1.206456 -1.068383 3 6 0 1.295517 0.694331 -0.289955 4 1 0 1.834897 1.205432 -1.066037 5 6 0 0.422052 -1.412129 0.492838 6 1 0 0.353061 -2.478072 0.377898 7 1 0 0.129143 -1.048153 1.456693 8 6 0 0.423937 1.410756 0.494609 9 1 0 0.129155 1.045146 1.457285 10 1 0 0.356850 2.477070 0.382050 11 6 0 -1.526595 -0.689096 -0.228293 12 1 0 -2.045968 -1.215074 0.550755 13 1 0 -1.431914 -1.224135 -1.151236 14 6 0 -1.524131 0.691750 -0.232076 15 1 0 -1.425102 1.220935 -1.157928 16 1 0 -2.042851 1.224301 0.542886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074457 0.000000 3 C 1.390109 2.123002 0.000000 4 H 2.123054 2.411890 1.074457 0.000000 5 C 1.374240 2.113925 2.410992 3.358251 0.000000 6 H 2.123689 2.428386 3.376150 4.224806 1.074339 7 H 2.129921 3.049919 2.729003 3.788458 1.071116 8 C 2.410882 3.358034 1.374212 2.113903 2.822887 9 H 2.728599 3.788088 2.129864 3.049984 2.655965 10 H 3.376225 4.224836 2.123876 2.428713 3.891323 11 C 2.821583 3.500853 3.143563 3.948504 2.200007 12 H 3.483631 4.202749 3.939308 4.851184 2.476552 13 H 2.907077 3.265371 3.444008 4.072113 2.485057 14 C 3.141999 3.945708 2.820243 3.498919 2.956253 15 H 3.438049 4.063409 2.903870 3.261332 3.615250 16 H 3.939380 4.849950 3.481264 4.198324 3.609573 6 7 8 9 10 6 H 0.000000 7 H 1.805161 0.000000 8 C 3.891225 2.656830 0.000000 9 H 3.691650 2.093300 1.071127 0.000000 10 H 4.955145 3.692412 1.074335 1.805099 0.000000 11 C 2.664772 2.389470 2.955764 2.930917 3.734232 12 H 2.716687 2.362138 3.605353 3.265203 4.408392 13 H 2.663971 3.044530 3.618790 3.793541 4.387432 14 C 3.734125 2.934709 2.200002 2.390017 2.665071 15 H 4.382154 3.794823 2.487138 3.047286 2.669225 16 H 4.413070 3.273630 2.474296 2.363436 2.711800 11 12 13 14 15 11 C 0.000000 12 H 1.073926 0.000000 13 H 1.071007 1.809397 0.000000 14 C 1.380854 2.126291 2.126964 0.000000 15 H 2.126673 3.039606 2.445088 1.071002 0.000000 16 H 2.126576 2.439390 3.039430 1.073893 1.809528 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 -1.294281 0.695777 -0.291120 2 1 0 -1.832358 1.206456 -1.068383 3 6 0 -1.295517 -0.694331 -0.289955 4 1 0 -1.834897 -1.205432 -1.066037 5 6 0 -0.422052 1.412129 0.492838 6 1 0 -0.353061 2.478072 0.377898 7 1 0 -0.129143 1.048153 1.456693 8 6 0 -0.423937 -1.410756 0.494609 9 1 0 -0.129155 -1.045146 1.457285 10 1 0 -0.356850 -2.477070 0.382050 11 6 0 1.526595 0.689096 -0.228293 12 1 0 2.045968 1.215074 0.550755 13 1 0 1.431914 1.224135 -1.151236 14 6 0 1.524131 -0.691750 -0.232076 15 1 0 1.425102 -1.220935 -1.157928 16 1 0 2.042851 -1.224301 0.542886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478006 3.6301118 2.3578943 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5491082281 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) = -231.603272126 A.U. after 12 cycles Convg = 0.7760D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17243 -11.17195 -11.16355 -11.16329 -11.15570 Alpha occ. eigenvalues -- -11.15531 -1.09720 -1.01414 -0.97764 -0.84935 Alpha occ. eigenvalues -- -0.79344 -0.71190 -0.67538 -0.63915 -0.59407 Alpha occ. eigenvalues -- -0.56628 -0.56394 -0.51414 -0.50127 -0.48093 Alpha occ. eigenvalues -- -0.47755 -0.30288 -0.30015 Alpha virt. eigenvalues -- 0.14324 0.17175 0.26653 0.28135 0.31622 Alpha virt. eigenvalues -- 0.32913 0.33350 0.33620 0.35697 0.39597 Alpha virt. eigenvalues -- 0.39633 0.43806 0.44682 0.49360 0.53167 Alpha virt. eigenvalues -- 0.60297 0.66151 0.84089 0.88081 0.92898 Alpha virt. eigenvalues -- 0.97514 1.00393 1.00702 1.02671 1.06662 Alpha virt. eigenvalues -- 1.08597 1.08644 1.10686 1.12798 1.18769 Alpha virt. eigenvalues -- 1.20959 1.30098 1.31687 1.32319 1.33317 Alpha virt. eigenvalues -- 1.37228 1.38015 1.39890 1.42599 1.44010 Alpha virt. eigenvalues -- 1.47065 1.52391 1.56972 1.62861 1.67588 Alpha virt. eigenvalues -- 1.78871 1.88088 1.93181 2.21424 2.30101 Alpha virt. eigenvalues -- 2.77618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239023 0.406107 0.433133 -0.039052 0.457971 -0.046009 2 H 0.406107 0.451132 -0.039076 -0.001677 -0.038788 -0.002548 3 C 0.433133 -0.039076 5.238989 0.406099 -0.102228 0.003372 4 H -0.039052 -0.001677 0.406099 0.451103 0.002422 -0.000044 5 C 0.457971 -0.038788 -0.102228 0.002422 5.306819 0.390757 6 H -0.046009 -0.002548 0.003372 -0.000044 0.390757 0.471193 7 H -0.053556 0.001888 0.000433 0.000040 0.399643 -0.024221 8 C -0.102239 0.002422 0.457923 -0.038796 -0.030237 0.000203 9 H 0.000433 0.000040 -0.053566 0.001889 -0.000067 -0.000035 10 H 0.003372 -0.000044 -0.045981 -0.002546 0.000203 -0.000001 11 C -0.029180 0.000723 -0.023815 -0.000030 0.068036 -0.005525 12 H 0.000509 -0.000007 0.000123 0.000001 -0.011042 -0.000023 13 H -0.003402 0.000059 0.000739 0.000006 -0.010549 -0.000206 14 C -0.023946 -0.000030 -0.029253 0.000721 -0.016380 0.000417 15 H 0.000753 0.000006 -0.003393 0.000061 0.000883 -0.000011 16 H 0.000124 0.000001 0.000499 -0.000007 0.001124 -0.000009 7 8 9 10 11 12 1 C -0.053556 -0.102239 0.000433 0.003372 -0.029180 0.000509 2 H 0.001888 0.002422 0.000040 -0.000044 0.000723 -0.000007 3 C 0.000433 0.457923 -0.053566 -0.045981 -0.023815 0.000123 4 H 0.000040 -0.038796 0.001889 -0.002546 -0.000030 0.000001 5 C 0.399643 -0.030237 -0.000067 0.000203 0.068036 -0.011042 6 H -0.024221 0.000203 -0.000035 -0.000001 -0.005525 -0.000023 7 H 0.465796 -0.000071 0.004287 -0.000035 -0.018467 -0.001516 8 C -0.000071 5.306891 0.399646 0.390737 -0.016409 0.001119 9 H 0.004287 0.399646 0.465876 -0.024227 -0.004657 0.000162 10 H -0.000035 0.390737 -0.024227 0.471159 0.000418 -0.000009 11 C -0.018467 -0.016409 -0.004657 0.000418 5.343863 0.391740 12 H -0.001516 0.001119 0.000162 -0.000009 0.391740 0.479296 13 H 0.000588 0.000887 0.000012 -0.000011 0.396143 -0.024697 14 C -0.004619 0.068155 -0.018470 -0.005518 0.430350 -0.049349 15 H 0.000012 -0.010484 0.000593 -0.000200 -0.046065 0.002169 16 H 0.000157 -0.011135 -0.001526 -0.000024 -0.049288 -0.002448 13 14 15 16 1 C -0.003402 -0.023946 0.000753 0.000124 2 H 0.000059 -0.000030 0.000006 0.000001 3 C 0.000739 -0.029253 -0.003393 0.000499 4 H 0.000006 0.000721 0.000061 -0.000007 5 C -0.010549 -0.016380 0.000883 0.001124 6 H -0.000206 0.000417 -0.000011 -0.000009 7 H 0.000588 -0.004619 0.000012 0.000157 8 C 0.000887 0.068155 -0.010484 -0.011135 9 H 0.000012 -0.018470 0.000593 -0.001526 10 H -0.000011 -0.005518 -0.000200 -0.000024 11 C 0.396143 0.430350 -0.046065 -0.049288 12 H -0.024697 -0.049349 0.002169 -0.002448 13 H 0.462738 -0.046016 -0.002561 0.002158 14 C -0.046016 5.343604 0.396079 0.391771 15 H -0.002561 0.396079 0.462820 -0.024658 16 H 0.002158 0.391771 -0.024658 0.479017 Mulliken atomic charges: 1 1 C -0.244042 2 H 0.219792 3 C -0.244000 4 H 0.219811 5 C -0.418567 6 H 0.212688 7 H 0.229641 8 C -0.418614 9 H 0.229610 10 H 0.212707 11 C -0.437838 12 H 0.213973 13 H 0.224110 14 C -0.437514 15 H 0.223998 16 H 0.214244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024250 3 C -0.024189 5 C 0.023762 8 C 0.023703 11 C 0.000245 14 C 0.000728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.8630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5899 Y= -0.0022 Z= 0.0609 Tot= 0.5931 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2850 YY= -35.9285 ZZ= -37.4698 XY= 0.0064 XZ= 3.0541 YZ= -0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7239 YY= 2.6326 ZZ= 1.0913 XY= 0.0064 XZ= 3.0541 YZ= -0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9494 YYY= -0.0096 ZZZ= 0.4558 XYY= 1.4575 XXY= -0.0131 XXZ= -2.5428 XZZ= 1.1399 YZZ= 0.0045 YYZ= -1.1655 XYZ= -0.0048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -421.5120 YYYY= -302.0840 ZZZZ= -99.5896 XXXY= 0.0325 XXXZ= 20.4149 YYYX= 0.0289 YYYZ= -0.0684 ZZZX= 4.1614 ZZZY= 0.0178 XXYY= -118.9200 XXZZ= -80.0625 YYZZ= -69.6870 XXYZ= -0.0153 YYXZ= 5.4042 ZZXY= 0.0065 N-N= 2.275491082281D+02 E-N=-9.933774645986D+02 KE= 2.311559920094D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014158 -0.000041016 0.000025286 2 1 0.000007618 0.000007785 -0.000008130 3 6 -0.000015805 0.000018861 -0.000001679 4 1 0.000003186 -0.000011436 -0.000011660 5 6 -0.003217477 0.001203349 -0.001231693 6 1 0.000013383 -0.000017952 0.000052516 7 1 0.000014264 0.000006584 0.000017923 8 6 -0.003253046 -0.001204903 -0.001242996 9 1 0.000004110 0.000004664 0.000008226 10 1 0.000027020 0.000019131 0.000016601 11 6 0.003169230 -0.001207281 0.001142597 12 1 0.000021043 -0.000009208 0.000010309 13 1 0.000021061 0.000051618 -0.000010776 14 6 0.003221759 0.001184512 0.001210335 15 1 0.000010439 0.000009206 0.000013666 16 1 -0.000012627 -0.000013915 0.000009475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253046 RMS 0.001050444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000992118 RMS 0.000206091 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011299 RMS(Int)= 0.00033035 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294181 -0.695655 -0.291171 2 1 0 1.832297 -1.206335 -1.068406 3 6 0 1.295556 0.694390 -0.289988 4 1 0 1.834958 1.205496 -1.066052 5 6 0 0.421646 -1.411895 0.492746 6 1 0 0.352922 -2.478056 0.377864 7 1 0 0.128950 -1.047978 1.456704 8 6 0 0.424014 1.410751 0.494618 9 1 0 0.129248 1.045101 1.457295 10 1 0 0.356914 2.477060 0.382087 11 6 0 -1.526422 -0.689263 -0.228232 12 1 0 -2.046000 -1.215191 0.550908 13 1 0 -1.431836 -1.224279 -1.151315 14 6 0 -1.523998 0.691646 -0.232053 15 1 0 -1.424986 1.220850 -1.157922 16 1 0 -2.042754 1.224187 0.542902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074457 0.000000 3 C 1.390046 2.122919 0.000000 4 H 2.123029 2.411834 1.074457 0.000000 5 C 1.374352 2.114093 2.410981 3.358279 0.000000 6 H 2.123802 2.428482 3.376241 4.224912 1.074533 7 H 2.130015 3.050025 2.729056 3.788523 1.071131 8 C 2.410726 3.357893 1.374178 2.113902 2.822647 9 H 2.728449 3.787943 2.129852 3.049992 2.655689 10 H 3.376073 4.224700 2.123828 2.428702 3.891068 11 C 2.821313 3.500607 3.143544 3.948535 2.199313 12 H 3.483652 4.202790 3.939493 4.851404 2.476157 13 H 2.906967 3.265235 3.444102 4.072225 2.484659 14 C 3.141693 3.945445 2.820150 3.498883 2.955630 15 H 3.437748 4.063143 2.903759 3.261274 3.614706 16 H 3.939113 4.849720 3.481193 4.198302 3.608977 6 7 8 9 10 6 H 0.000000 7 H 1.805321 0.000000 8 C 3.891209 2.656693 0.000000 9 H 3.691591 2.093080 1.071136 0.000000 10 H 4.955120 3.692244 1.074328 1.805106 0.000000 11 C 2.664408 2.389130 2.955802 2.930915 3.734306 12 H 2.716542 2.361956 3.605511 3.265297 4.408539 13 H 2.663777 3.044486 3.618930 3.793667 4.387579 14 C 3.733878 2.934353 2.199980 2.389990 2.665089 15 H 4.381952 3.794544 2.487117 3.047276 2.669243 16 H 4.412835 3.273235 2.474284 2.363426 2.711819 11 12 13 14 15 11 C 0.000000 12 H 1.074068 0.000000 13 H 1.071107 1.809652 0.000000 14 C 1.380916 2.126392 2.127041 0.000000 15 H 2.126768 3.039746 2.445147 1.071025 0.000000 16 H 2.126626 2.439394 3.039503 1.073901 1.809545 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293469 0.697011 -0.291162 2 1 0 -1.831055 1.208250 -1.068397 3 6 0 -1.296284 -0.693031 -0.289979 4 1 0 -1.836216 -1.203578 -1.066042 5 6 0 -0.420191 1.412347 0.492755 6 1 0 -0.350362 2.478436 0.377873 7 1 0 -0.127873 1.048127 1.456713 8 6 0 -0.425485 -1.410295 0.494627 9 1 0 -0.130341 -1.044951 1.457304 10 1 0 -0.359491 -2.476673 0.382096 11 6 0 1.527126 0.687695 -0.228223 12 1 0 2.047250 1.213085 0.550917 13 1 0 1.433095 1.222809 -1.151305 14 6 0 1.523271 -0.693211 -0.232044 15 1 0 1.423710 -1.222311 -1.157913 16 1 0 2.041475 -1.226289 0.542912 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481455 3.6305710 2.3581831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5551198866 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) = -231.603276981 A.U. after 10 cycles Convg = 0.2507D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008731 -0.000015625 0.000025510 2 1 0.000003415 -0.000007577 0.000002628 3 6 0.000026092 -0.000064323 -0.000048934 4 1 0.000008875 -0.000010596 -0.000006631 5 6 -0.003234428 0.001076504 -0.001275052 6 1 0.000002808 0.000121266 0.000072773 7 1 0.000031914 -0.000003520 0.000015524 8 6 -0.003394599 -0.001170639 -0.001216836 9 1 0.000022217 0.000013087 0.000009876 10 1 0.000026083 0.000025668 0.000022824 11 6 0.003209245 -0.001329526 0.001170329 12 1 0.000058708 0.000034965 -0.000081601 13 1 -0.000008855 0.000081741 0.000056426 14 6 0.003285544 0.001273371 0.001231000 15 1 -0.000004709 -0.000005648 0.000024393 16 1 -0.000023581 -0.000019149 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394599 RMS 0.001070864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001018504 RMS 0.000208069 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00011302 RMS(Int)= 0.00033034 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294319 -0.695836 -0.291153 2 1 0 1.832418 -1.206520 -1.068397 3 6 0 1.295418 0.694209 -0.290007 4 1 0 1.834837 1.205312 -1.066060 5 6 0 0.422128 -1.412124 0.492847 6 1 0 0.353125 -2.478062 0.377935 7 1 0 0.129237 -1.048109 1.456703 8 6 0 0.423531 1.410523 0.494516 9 1 0 0.128961 1.044970 1.457296 10 1 0 0.356711 2.477055 0.382015 11 6 0 -1.526462 -0.688993 -0.228269 12 1 0 -2.045872 -1.214959 0.550772 13 1 0 -1.431797 -1.224050 -1.151230 14 6 0 -1.523958 0.691916 -0.232015 15 1 0 -1.425024 1.221078 -1.158007 16 1 0 -2.042882 1.224419 0.543039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074457 0.000000 3 C 1.390046 2.122977 0.000000 4 H 2.122971 2.411834 1.074457 0.000000 5 C 1.374205 2.113925 2.410836 3.358111 0.000000 6 H 2.123642 2.428375 3.375998 4.224670 1.074333 7 H 2.129909 3.049927 2.728854 3.788312 1.071125 8 C 2.410870 3.358061 1.374324 2.114070 2.822647 9 H 2.728651 3.788152 2.129958 3.050090 2.655827 10 H 3.376315 4.224941 2.123988 2.428808 3.891307 11 C 2.821490 3.500818 3.143257 3.948242 2.199985 12 H 3.483561 4.202727 3.939041 4.850954 2.476540 13 H 2.906966 3.265313 3.443708 4.071848 2.485036 14 C 3.141980 3.945739 2.819973 3.498672 2.956291 15 H 3.438142 4.063519 2.903760 3.261196 3.615389 16 H 3.939565 4.850170 3.481284 4.198366 3.609731 6 7 8 9 10 6 H 0.000000 7 H 1.805168 0.000000 8 C 3.890969 2.656554 0.000000 9 H 3.691480 2.093079 1.071142 0.000000 10 H 4.955120 3.692353 1.074529 1.805260 0.000000 11 C 2.664789 2.389443 2.955141 2.930560 3.733985 12 H 2.716705 2.362128 3.604757 3.264806 4.408157 13 H 2.663990 3.044519 3.618245 3.793260 4.387229 14 C 3.734199 2.934707 2.199308 2.389677 2.664708 15 H 4.382302 3.794950 2.486740 3.047243 2.669031 16 H 4.413216 3.273724 2.473901 2.363254 2.711655 11 12 13 14 15 11 C 0.000000 12 H 1.073933 0.000000 13 H 1.071030 1.809414 0.000000 14 C 1.380916 2.126340 2.127058 0.000000 15 H 2.126751 3.039680 2.445146 1.071103 0.000000 16 H 2.126676 2.439392 3.039568 1.074035 1.809784 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 -1.295048 0.694481 -0.291144 2 1 0 -1.833676 1.204607 -1.068388 3 6 0 -1.294708 -0.695564 -0.289998 4 1 0 -1.833598 -1.207226 -1.066051 5 6 0 -0.423599 1.411671 0.492857 6 1 0 -0.355699 2.477680 0.377944 7 1 0 -0.130331 1.047959 1.456712 8 6 0 -0.422080 -1.410975 0.494525 9 1 0 -0.127888 -1.045118 1.457305 10 1 0 -0.354156 -2.477438 0.382025 11 6 0 1.525739 0.690557 -0.228260 12 1 0 2.044604 1.217061 0.550781 13 1 0 1.430520 1.225516 -1.151221 14 6 0 1.524664 -0.690353 -0.232006 15 1 0 1.426278 -1.219617 -1.157998 16 1 0 2.044139 -1.222319 0.543048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481452 3.6305721 2.3581830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5551301038 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) = -231.603277054 A.U. after 9 cycles Convg = 0.9553D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027804 0.000042022 -0.000021846 2 1 0.000013318 0.000006901 -0.000003074 3 6 -0.000010275 -0.000006737 -0.000001623 4 1 -0.000001033 0.000003898 -0.000000930 5 6 -0.003359038 0.001169269 -0.001205398 6 1 0.000012451 -0.000024397 0.000058731 7 1 0.000032414 -0.000001918 0.000019501 8 6 -0.003269865 -0.001077686 -0.001285959 9 1 0.000021748 0.000014922 0.000005632 10 1 0.000016153 -0.000120291 0.000036659 11 6 0.003232976 -0.001296557 0.001162975 12 1 0.000010227 -0.000004157 -0.000001193 13 1 0.000005761 0.000066664 -0.000000040 14 6 0.003262472 0.001307084 0.001236664 15 1 -0.000019636 -0.000020619 0.000081679 16 1 0.000024525 -0.000058399 -0.000081779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003359038 RMS 0.001070692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001004067 RMS 0.000207934 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03118 0.00867 0.01823 0.02409 0.02672 Eigenvalues --- 0.03016 0.03760 0.04302 0.04504 0.04761 Eigenvalues --- 0.05044 0.05379 0.05459 0.05606 0.05837 Eigenvalues --- 0.05927 0.06258 0.06813 0.07632 0.08329 Eigenvalues --- 0.09203 0.09643 0.10024 0.11960 0.12872 Eigenvalues --- 0.13258 0.13317 0.16764 0.27442 0.27635 Eigenvalues --- 0.30061 0.30270 0.30978 0.31167 0.31900 Eigenvalues --- 0.32173 0.36673 0.36673 0.37535 0.38835 Eigenvalues --- 0.42906 0.48279 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R11 1 0.35170 0.34946 0.22669 0.22532 0.21252 R19 R12 R18 R4 R7 1 0.20987 0.20971 0.20738 0.16964 0.16894 RFO step: Lambda0=2.066038883D-04 Lambda=-8.13978262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247486 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00001209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00001 0.00000 0.00019 0.00019 2.03062 R2 2.62692 -0.00016 0.00000 0.00524 0.00524 2.63217 R3 2.59694 0.00009 0.00000 -0.00679 -0.00680 2.59014 R4 5.33202 -0.00051 0.00000 0.01298 0.01299 5.34501 R5 2.03043 0.00000 0.00000 0.00017 0.00017 2.03060 R6 2.59688 0.00011 0.00000 -0.00667 -0.00667 2.59022 R7 5.32949 -0.00050 0.00000 0.01223 0.01224 5.34173 R8 2.03021 0.00026 0.00000 -0.00005 -0.00005 2.03016 R9 2.02412 0.00004 0.00000 -0.00012 -0.00010 2.02401 R10 4.15741 -0.00098 0.00000 0.02856 0.02856 4.18597 R11 4.68000 -0.00056 0.00000 0.01647 0.01646 4.69647 R12 4.69608 -0.00058 0.00000 0.01599 0.01599 4.71207 R13 5.03569 -0.00046 0.00000 0.02049 0.02049 5.05618 R14 4.51544 -0.00049 0.00000 0.00920 0.00920 4.52464 R15 2.02414 0.00004 0.00000 -0.00011 -0.00009 2.02404 R16 2.03020 0.00027 0.00000 -0.00004 -0.00004 2.03016 R17 4.15740 -0.00099 0.00000 0.02620 0.02620 4.18360 R18 4.70001 -0.00059 0.00000 0.01419 0.01419 4.71420 R19 4.67574 -0.00055 0.00000 0.01505 0.01504 4.69079 R20 4.51648 -0.00050 0.00000 0.00781 0.00781 4.52428 R21 5.03626 -0.00046 0.00000 0.01853 0.01853 5.05479 R22 2.02943 0.00021 0.00000 0.00000 0.00000 2.02943 R23 2.02391 0.00016 0.00000 0.00026 0.00025 2.02416 R24 2.60944 0.00017 0.00000 -0.00823 -0.00823 2.60120 R25 2.02390 0.00017 0.00000 0.00029 0.00029 2.02419 R26 2.02936 0.00021 0.00000 -0.00002 -0.00001 2.02935 A1 2.06627 0.00000 0.00000 -0.00140 -0.00141 2.06487 A2 2.07461 0.00012 0.00000 0.00020 0.00021 2.07483 A3 2.11519 0.00007 0.00000 -0.00223 -0.00224 2.11295 A4 2.11924 -0.00014 0.00000 0.00154 0.00153 2.12077 A5 1.56930 0.00002 0.00000 -0.00157 -0.00156 1.56774 A6 2.06636 0.00000 0.00000 -0.00136 -0.00136 2.06499 A7 2.11911 -0.00013 0.00000 0.00149 0.00148 2.12059 A8 1.56901 0.00004 0.00000 -0.00095 -0.00095 1.56806 A9 2.07462 0.00012 0.00000 0.00020 0.00022 2.07483 A10 2.11432 0.00007 0.00000 -0.00235 -0.00237 2.11195 A11 2.09085 -0.00018 0.00000 0.00286 0.00283 2.09367 A12 2.10572 -0.00002 0.00000 0.00173 0.00168 2.10740 A13 2.21978 0.00026 0.00000 -0.00540 -0.00540 2.21438 A14 1.62750 0.00006 0.00000 -0.00358 -0.00358 1.62392 A15 1.99969 -0.00002 0.00000 0.00245 0.00239 2.00208 A16 1.58825 0.00012 0.00000 -0.00291 -0.00290 1.58535 A17 1.52715 0.00012 0.00000 -0.00196 -0.00196 1.52520 A18 1.24443 0.00012 0.00000 -0.00672 -0.00672 1.23772 A19 1.94509 0.00029 0.00000 -0.00996 -0.00996 1.93513 A20 0.74657 0.00018 0.00000 -0.00250 -0.00250 0.74407 A21 2.10565 -0.00001 0.00000 0.00172 0.00167 2.10732 A22 2.09120 -0.00019 0.00000 0.00250 0.00247 2.09367 A23 1.62321 0.00007 0.00000 -0.00291 -0.00292 1.62030 A24 2.21952 0.00025 0.00000 -0.00467 -0.00468 2.21484 A25 1.99958 -0.00002 0.00000 0.00233 0.00227 2.00185 A26 1.94605 0.00030 0.00000 -0.00945 -0.00945 1.93660 A27 1.24757 0.00012 0.00000 -0.00657 -0.00657 1.24100 A28 1.53050 0.00011 0.00000 -0.00211 -0.00211 1.52839 A29 1.58538 0.00013 0.00000 -0.00272 -0.00272 1.58266 A30 0.74664 0.00018 0.00000 -0.00226 -0.00226 0.74438 A31 0.79299 0.00010 0.00000 -0.00321 -0.00321 0.78978 A32 0.82656 0.00011 0.00000 -0.00311 -0.00311 0.82345 A33 2.09266 0.00018 0.00000 -0.00731 -0.00731 2.08535 A34 1.46183 0.00005 0.00000 -0.00487 -0.00487 1.45696 A35 1.57132 -0.00002 0.00000 0.00128 0.00128 1.57259 A36 1.90495 -0.00002 0.00000 -0.00063 -0.00063 1.90431 A37 0.72263 0.00013 0.00000 -0.00212 -0.00213 0.72050 A38 1.41750 0.00010 0.00000 -0.00465 -0.00464 1.41286 A39 1.36770 0.00010 0.00000 -0.00402 -0.00402 1.36368 A40 2.30595 0.00006 0.00000 -0.00197 -0.00197 2.30398 A41 1.31809 0.00007 0.00000 -0.00348 -0.00347 1.31462 A42 2.06163 0.00021 0.00000 -0.00658 -0.00658 2.05504 A43 1.72234 -0.00007 0.00000 -0.00044 -0.00043 1.72191 A44 2.00779 0.00007 0.00000 0.00064 0.00060 2.00839 A45 2.08589 -0.00010 0.00000 0.00258 0.00257 2.08846 A46 2.09099 -0.00007 0.00000 0.00191 0.00190 2.09288 A47 0.82681 0.00012 0.00000 -0.00292 -0.00292 0.82388 A48 0.79326 0.00010 0.00000 -0.00307 -0.00307 0.79019 A49 1.57355 -0.00004 0.00000 0.00124 0.00124 1.57479 A50 1.45993 0.00006 0.00000 -0.00454 -0.00454 1.45539 A51 2.09126 0.00019 0.00000 -0.00691 -0.00691 2.08435 A52 1.90445 -0.00003 0.00000 -0.00059 -0.00059 1.90386 A53 0.72249 0.00013 0.00000 -0.00187 -0.00187 0.72062 A54 1.71849 -0.00007 0.00000 -0.00036 -0.00036 1.71814 A55 2.06465 0.00020 0.00000 -0.00631 -0.00632 2.05834 A56 1.31886 0.00008 0.00000 -0.00334 -0.00333 1.31553 A57 2.30571 0.00005 0.00000 -0.00179 -0.00178 2.30392 A58 1.37245 0.00008 0.00000 -0.00410 -0.00409 1.36835 A59 1.41256 0.00011 0.00000 -0.00421 -0.00421 1.40835 A60 2.09051 -0.00005 0.00000 0.00206 0.00204 2.09256 A61 2.08641 -0.00011 0.00000 0.00228 0.00227 2.08867 A62 2.00807 0.00005 0.00000 0.00051 0.00047 2.00854 D1 -0.00054 0.00000 0.00000 -0.00017 -0.00017 -0.00071 D2 2.90913 -0.00005 0.00000 0.00149 0.00149 2.91062 D3 2.19750 0.00011 0.00000 -0.00416 -0.00417 2.19333 D4 -2.91040 0.00005 0.00000 -0.00184 -0.00185 -2.91225 D5 -0.00073 0.00000 0.00000 -0.00019 -0.00019 -0.00092 D6 -0.71237 0.00016 0.00000 -0.00584 -0.00585 -0.71822 D7 -2.19977 -0.00011 0.00000 0.00410 0.00410 -2.19567 D8 0.70989 -0.00016 0.00000 0.00575 0.00576 0.71566 D9 -0.00174 0.00000 0.00000 0.00010 0.00010 -0.00164 D10 0.09260 0.00029 0.00000 -0.00459 -0.00460 0.08800 D11 2.77485 -0.00027 0.00000 0.01358 0.01359 2.78844 D12 -1.95579 0.00004 0.00000 0.00246 0.00246 -1.95333 D13 -1.46034 0.00013 0.00000 -0.00042 -0.00042 -1.46075 D14 3.00139 0.00023 0.00000 -0.00311 -0.00312 2.99827 D15 -0.59955 -0.00033 0.00000 0.01506 0.01507 -0.58448 D16 0.95300 -0.00003 0.00000 0.00394 0.00395 0.95695 D17 1.44845 0.00006 0.00000 0.00106 0.00107 1.44952 D18 1.33168 -0.00003 0.00000 0.00455 0.00455 1.33623 D19 2.35072 0.00004 0.00000 0.00477 0.00476 2.35548 D20 1.95217 0.00001 0.00000 0.00243 0.00244 1.95461 D21 -0.06113 -0.00012 0.00000 0.00564 0.00562 -0.05551 D22 -2.15547 -0.00005 0.00000 0.00356 0.00356 -2.15191 D23 -2.79248 0.00002 0.00000 0.00079 0.00079 -2.79169 D24 -1.77344 0.00010 0.00000 0.00101 0.00100 -1.77244 D25 -2.17199 0.00007 0.00000 -0.00133 -0.00132 -2.17331 D26 2.09790 -0.00007 0.00000 0.00188 0.00186 2.09976 D27 0.00356 0.00000 0.00000 -0.00019 -0.00019 0.00336 D28 0.59871 0.00033 0.00000 -0.01458 -0.01459 0.58412 D29 -3.00182 -0.00023 0.00000 0.00232 0.00233 -2.99949 D30 -1.44746 -0.00007 0.00000 -0.00167 -0.00168 -1.44914 D31 -0.95797 0.00003 0.00000 -0.00406 -0.00406 -0.96203 D32 -2.77587 0.00027 0.00000 -0.01312 -0.01312 -2.78899 D33 -0.09322 -0.00029 0.00000 0.00379 0.00380 -0.08942 D34 1.46115 -0.00014 0.00000 -0.00021 -0.00021 1.46093 D35 1.95064 -0.00003 0.00000 -0.00260 -0.00260 1.94804 D36 1.77313 -0.00009 0.00000 -0.00133 -0.00132 1.77181 D37 2.79169 -0.00001 0.00000 -0.00091 -0.00091 2.79078 D38 0.00356 0.00000 0.00000 -0.00019 -0.00019 0.00336 D39 -2.09014 0.00004 0.00000 -0.00239 -0.00238 -2.09251 D40 2.18074 -0.00008 0.00000 0.00068 0.00067 2.18141 D41 -2.35148 -0.00003 0.00000 -0.00464 -0.00463 -2.35611 D42 -1.33292 0.00004 0.00000 -0.00422 -0.00422 -1.33714 D43 2.16213 0.00005 0.00000 -0.00350 -0.00350 2.15863 D44 0.06843 0.00010 0.00000 -0.00570 -0.00568 0.06275 D45 -1.94388 -0.00003 0.00000 -0.00263 -0.00264 -1.94652 D46 -0.00175 0.00000 0.00000 0.00010 0.00010 -0.00166 D47 -0.38042 -0.00007 0.00000 0.00154 0.00154 -0.37888 D48 -0.81894 -0.00012 0.00000 0.00277 0.00278 -0.81616 D49 -0.34071 -0.00006 0.00000 0.00104 0.00105 -0.33966 D50 1.44282 0.00005 0.00000 -0.00457 -0.00457 1.43824 D51 -2.18290 -0.00017 0.00000 0.00674 0.00674 -2.17616 D52 0.37385 0.00007 0.00000 -0.00130 -0.00130 0.37255 D53 -0.00481 0.00000 0.00000 0.00014 0.00014 -0.00468 D54 -0.44333 -0.00005 0.00000 0.00137 0.00138 -0.44196 D55 0.03490 0.00001 0.00000 -0.00036 -0.00035 0.03455 D56 1.81842 0.00012 0.00000 -0.00597 -0.00597 1.81245 D57 -1.80730 -0.00010 0.00000 0.00533 0.00534 -1.80196 D58 0.32963 0.00007 0.00000 -0.00066 -0.00067 0.32897 D59 -0.04903 0.00000 0.00000 0.00078 0.00077 -0.04826 D60 -0.48755 -0.00005 0.00000 0.00201 0.00202 -0.48553 D61 -0.00932 0.00001 0.00000 0.00029 0.00029 -0.00903 D62 1.77420 0.00012 0.00000 -0.00533 -0.00534 1.76887 D63 -1.85152 -0.00009 0.00000 0.00598 0.00598 -1.84554 D64 0.81419 0.00012 0.00000 -0.00275 -0.00276 0.81143 D65 0.43552 0.00005 0.00000 -0.00131 -0.00132 0.43420 D66 -0.00300 0.00000 0.00000 -0.00007 -0.00007 -0.00307 D67 0.47523 0.00006 0.00000 -0.00180 -0.00180 0.47343 D68 2.25876 0.00017 0.00000 -0.00742 -0.00743 2.25133 D69 -1.36696 -0.00005 0.00000 0.00389 0.00389 -1.36308 D70 2.17935 0.00016 0.00000 -0.00689 -0.00689 2.17245 D71 1.80068 0.00009 0.00000 -0.00545 -0.00545 1.79523 D72 1.36216 0.00004 0.00000 -0.00421 -0.00421 1.35795 D73 1.84039 0.00010 0.00000 -0.00594 -0.00594 1.83445 D74 -2.65927 0.00021 0.00000 -0.01156 -0.01156 -2.67083 D75 -0.00180 0.00000 0.00000 -0.00025 -0.00025 -0.00205 D76 -1.44719 -0.00005 0.00000 0.00512 0.00512 -1.44207 D77 -1.82585 -0.00011 0.00000 0.00656 0.00656 -1.81929 D78 -2.26438 -0.00017 0.00000 0.00780 0.00780 -2.25657 D79 -1.78614 -0.00011 0.00000 0.00607 0.00607 -1.78007 D80 -0.00262 0.00000 0.00000 0.00045 0.00045 -0.00217 D81 2.65485 -0.00021 0.00000 0.01176 0.01177 2.66661 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.013718 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy= 9.990355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294705 -0.697285 -0.289771 2 1 0 1.831062 -1.206657 -1.069213 3 6 0 1.295687 0.695598 -0.288746 4 1 0 1.833272 1.205476 -1.067003 5 6 0 0.429311 -1.413636 0.495467 6 1 0 0.357012 -2.479284 0.380065 7 1 0 0.128612 -1.045798 1.455388 8 6 0 0.430459 1.411829 0.496855 9 1 0 0.128196 1.042627 1.455777 10 1 0 0.360448 2.477888 0.383861 11 6 0 -1.533114 -0.686678 -0.230598 12 1 0 -2.047403 -1.215073 0.550187 13 1 0 -1.432709 -1.223483 -1.152066 14 6 0 -1.530503 0.689811 -0.234248 15 1 0 -1.426051 1.221034 -1.158511 16 1 0 -2.044294 1.224460 0.542540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074556 0.000000 3 C 1.392884 2.124696 0.000000 4 H 2.124769 2.412136 1.074550 0.000000 5 C 1.370643 2.110916 2.411320 3.357404 0.000000 6 H 2.122138 2.427511 3.377617 4.225022 1.074314 7 H 2.127631 3.049233 2.727000 3.786365 1.071062 8 C 2.411237 3.357191 1.370684 2.110952 2.825466 9 H 2.726715 3.786107 2.127634 3.049299 2.654448 10 H 3.377623 4.224927 2.122176 2.427602 3.893733 11 C 2.828458 3.505899 3.148997 3.951250 2.215118 12 H 3.484726 4.202977 3.940904 4.851185 2.485263 13 H 2.908475 3.264866 3.445626 4.071082 2.493520 14 C 3.147843 3.948908 2.826721 3.503480 2.966116 15 H 3.440519 4.063304 2.905242 3.260644 3.622084 16 H 3.941416 4.850409 3.482271 4.198394 3.616696 6 7 8 9 10 6 H 0.000000 7 H 1.806479 0.000000 8 C 3.893558 2.655152 0.000000 9 H 3.689630 2.088425 1.071076 0.000000 10 H 4.957175 3.690295 1.074314 1.806355 0.000000 11 C 2.675616 2.394337 2.964547 2.931605 3.738665 12 H 2.721834 2.362855 3.611546 3.263515 4.411731 13 H 2.669750 3.044358 3.624253 3.791111 4.390288 14 C 3.739419 2.935962 2.213864 2.394148 2.674878 15 H 4.386215 3.793148 2.494648 3.046640 2.673980 16 H 4.417057 3.272444 2.482257 2.363637 2.716440 11 12 13 14 15 11 C 0.000000 12 H 1.073927 0.000000 13 H 1.071141 1.809858 0.000000 14 C 1.376496 2.123937 2.124299 0.000000 15 H 2.124111 3.039793 2.444534 1.071153 0.000000 16 H 2.124029 2.439548 3.039434 1.073887 1.809921 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 -1.294945 0.695129 -0.293404 2 1 0 -1.830189 1.203523 -1.074249 3 6 0 -1.293679 -0.697754 -0.292178 4 1 0 -1.828507 -1.208611 -1.071691 5 6 0 -0.432661 1.412990 0.493873 6 1 0 -0.361798 2.478737 0.378495 7 1 0 -0.133750 1.045775 1.454591 8 6 0 -0.429246 -1.412474 0.495672 9 1 0 -0.129959 -1.042647 1.455286 10 1 0 -0.357231 -2.478434 0.383007 11 6 0 1.532731 0.689102 -0.227216 12 1 0 2.044227 1.218439 0.554765 13 1 0 1.433745 1.225613 -1.149009 14 6 0 1.532354 -0.687390 -0.230672 15 1 0 1.431054 -1.218913 -1.155113 16 1 0 2.045081 -1.221098 0.547467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432938 3.6117229 2.3500451 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3887675380 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) = -231.603179603 A.U. after 11 cycles Convg = 0.5078D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237212 -0.001703159 0.000298749 2 1 -0.000139776 0.000073606 -0.000078932 3 6 -0.000239318 0.001682324 0.000311139 4 1 -0.000145264 -0.000077598 -0.000084079 5 6 -0.000144195 0.000327521 -0.000444544 6 1 0.000094487 0.000040934 0.000106612 7 1 -0.000438106 -0.000060916 -0.000310820 8 6 -0.000066611 -0.000298372 -0.000424180 9 1 -0.000439226 0.000067511 -0.000321463 10 1 0.000071798 -0.000035707 0.000067848 11 6 -0.000239780 0.000394679 -0.000125971 12 1 0.000540087 -0.000081355 0.000235660 13 1 0.000553380 0.000010071 0.000276623 14 6 -0.000216699 -0.000441755 -0.000051385 15 1 0.000527265 0.000018464 0.000294693 16 1 0.000519170 0.000083753 0.000250049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703159 RMS 0.000438652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001198562 RMS 0.000130974 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 --- -0.03283 0.00866 0.01826 0.02387 0.02683 Eigenvalues --- 0.03019 0.03749 0.04274 0.04513 0.04747 Eigenvalues --- 0.05002 0.05355 0.05436 0.05595 0.05815 Eigenvalues --- 0.05905 0.06259 0.06819 0.07640 0.08310 Eigenvalues --- 0.09204 0.09659 0.10020 0.11993 0.12878 Eigenvalues --- 0.13279 0.13336 0.16736 0.27515 0.27715 Eigenvalues --- 0.30125 0.30333 0.31049 0.31246 0.31968 Eigenvalues --- 0.32246 0.36673 0.36673 0.37566 0.38868 Eigenvalues --- 0.42929 0.48286 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 R11 1 0.34146 0.34074 0.22870 0.22695 0.18364 R19 R12 R18 D28 D15 1 0.18321 0.17715 0.17515 -0.17141 0.17106 RFO step: Lambda0=1.247222006D-06 Lambda=-1.82290477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088167 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 -0.00005 0.00000 -0.00014 -0.00014 2.03047 R2 2.63217 0.00120 0.00000 0.00177 0.00177 2.63394 R3 2.59014 -0.00038 0.00000 -0.00003 -0.00003 2.59011 R4 5.34501 -0.00022 0.00000 -0.00318 -0.00318 5.34183 R5 2.03060 -0.00005 0.00000 -0.00015 -0.00015 2.03046 R6 2.59022 -0.00038 0.00000 0.00000 0.00000 2.59022 R7 5.34173 -0.00022 0.00000 -0.00323 -0.00323 5.33850 R8 2.03016 -0.00007 0.00000 -0.00018 -0.00018 2.02998 R9 2.02401 -0.00006 0.00000 -0.00030 -0.00030 2.02371 R10 4.18597 -0.00005 0.00000 -0.00374 -0.00374 4.18222 R11 4.69647 -0.00020 0.00000 -0.00507 -0.00507 4.69140 R12 4.71207 -0.00026 0.00000 -0.00561 -0.00561 4.70646 R13 5.05618 0.00002 0.00000 -0.00119 -0.00119 5.05499 R14 4.52464 -0.00030 0.00000 -0.00540 -0.00540 4.51924 R15 2.02404 -0.00007 0.00000 -0.00030 -0.00030 2.02374 R16 2.03016 -0.00006 0.00000 -0.00017 -0.00017 2.02999 R17 4.18360 -0.00004 0.00000 -0.00384 -0.00384 4.17976 R18 4.71420 -0.00026 0.00000 -0.00574 -0.00574 4.70847 R19 4.69079 -0.00018 0.00000 -0.00495 -0.00495 4.68584 R20 4.52428 -0.00030 0.00000 -0.00543 -0.00543 4.51886 R21 5.05479 0.00002 0.00000 -0.00150 -0.00150 5.05329 R22 2.02943 0.00001 0.00000 -0.00010 -0.00010 2.02933 R23 2.02416 -0.00004 0.00000 -0.00027 -0.00027 2.02389 R24 2.60120 -0.00020 0.00000 0.00061 0.00061 2.60182 R25 2.02419 -0.00005 0.00000 -0.00029 -0.00029 2.02390 R26 2.02935 0.00002 0.00000 -0.00005 -0.00005 2.02930 A1 2.06487 0.00006 0.00000 -0.00032 -0.00032 2.06454 A2 2.07483 0.00004 0.00000 0.00041 0.00041 2.07524 A3 2.11295 0.00002 0.00000 -0.00036 -0.00036 2.11259 A4 2.12077 -0.00011 0.00000 -0.00032 -0.00032 2.12045 A5 1.56774 -0.00013 0.00000 -0.00014 -0.00014 1.56759 A6 2.06499 0.00005 0.00000 -0.00036 -0.00036 2.06463 A7 2.12059 -0.00010 0.00000 -0.00028 -0.00028 2.12031 A8 1.56806 -0.00013 0.00000 -0.00008 -0.00008 1.56798 A9 2.07483 0.00003 0.00000 0.00041 0.00041 2.07524 A10 2.11195 0.00001 0.00000 -0.00040 -0.00040 2.11156 A11 2.09367 -0.00006 0.00000 -0.00022 -0.00022 2.09346 A12 2.10740 0.00015 0.00000 0.00025 0.00025 2.10764 A13 2.21438 0.00006 0.00000 0.00058 0.00058 2.21496 A14 1.62392 -0.00001 0.00000 -0.00035 -0.00035 1.62356 A15 2.00208 -0.00007 0.00000 -0.00024 -0.00024 2.00184 A16 1.58535 0.00003 0.00000 0.00084 0.00084 1.58619 A17 1.52520 0.00007 0.00000 0.00135 0.00135 1.52655 A18 1.23772 -0.00015 0.00000 -0.00117 -0.00117 1.23655 A19 1.93513 -0.00011 0.00000 -0.00047 -0.00047 1.93466 A20 0.74407 0.00004 0.00000 0.00092 0.00092 0.74498 A21 2.10732 0.00015 0.00000 0.00023 0.00023 2.10754 A22 2.09367 -0.00005 0.00000 -0.00017 -0.00017 2.09351 A23 1.62030 -0.00001 0.00000 -0.00022 -0.00022 1.62008 A24 2.21484 0.00005 0.00000 0.00057 0.00057 2.21541 A25 2.00185 -0.00007 0.00000 -0.00023 -0.00023 2.00162 A26 1.93660 -0.00012 0.00000 -0.00046 -0.00046 1.93614 A27 1.24100 -0.00016 0.00000 -0.00122 -0.00122 1.23978 A28 1.52839 0.00006 0.00000 0.00110 0.00110 1.52949 A29 1.58266 0.00003 0.00000 0.00080 0.00080 1.58347 A30 0.74438 0.00004 0.00000 0.00090 0.00090 0.74528 A31 0.78978 -0.00008 0.00000 0.00029 0.00029 0.79006 A32 0.82345 -0.00001 0.00000 0.00068 0.00068 0.82412 A33 2.08535 -0.00014 0.00000 -0.00059 -0.00059 2.08476 A34 1.45696 -0.00012 0.00000 -0.00139 -0.00139 1.45557 A35 1.57259 0.00013 0.00000 0.00012 0.00012 1.57272 A36 1.90431 0.00007 0.00000 0.00025 0.00025 1.90456 A37 0.72050 -0.00003 0.00000 0.00024 0.00024 0.72074 A38 1.41286 -0.00008 0.00000 -0.00104 -0.00104 1.41182 A39 1.36368 -0.00007 0.00000 -0.00076 -0.00075 1.36293 A40 2.30398 0.00005 0.00000 0.00020 0.00020 2.30418 A41 1.31462 -0.00011 0.00000 -0.00106 -0.00106 1.31356 A42 2.05504 -0.00010 0.00000 -0.00063 -0.00063 2.05441 A43 1.72191 0.00008 0.00000 -0.00008 -0.00008 1.72183 A44 2.00839 0.00004 0.00000 0.00041 0.00041 2.00879 A45 2.08846 0.00001 0.00000 0.00027 0.00027 2.08874 A46 2.09288 0.00000 0.00000 0.00014 0.00014 2.09303 A47 0.82388 -0.00001 0.00000 0.00069 0.00069 0.82457 A48 0.79019 -0.00007 0.00000 0.00033 0.00033 0.79052 A49 1.57479 0.00013 0.00000 0.00010 0.00010 1.57489 A50 1.45539 -0.00012 0.00000 -0.00126 -0.00126 1.45413 A51 2.08435 -0.00014 0.00000 -0.00049 -0.00049 2.08386 A52 1.90386 0.00008 0.00000 0.00033 0.00033 1.90419 A53 0.72062 -0.00003 0.00000 0.00028 0.00028 0.72089 A54 1.71814 0.00009 0.00000 0.00009 0.00009 1.71823 A55 2.05834 -0.00011 0.00000 -0.00069 -0.00069 2.05765 A56 1.31553 -0.00011 0.00000 -0.00104 -0.00104 1.31449 A57 2.30392 0.00006 0.00000 0.00031 0.00031 2.30423 A58 1.36835 -0.00008 0.00000 -0.00091 -0.00091 1.36745 A59 1.40835 -0.00008 0.00000 -0.00088 -0.00088 1.40747 A60 2.09256 0.00001 0.00000 0.00019 0.00019 2.09274 A61 2.08867 0.00001 0.00000 0.00024 0.00024 2.08892 A62 2.00854 0.00003 0.00000 0.00031 0.00031 2.00885 D1 -0.00071 0.00000 0.00000 0.00009 0.00009 -0.00062 D2 2.91062 -0.00005 0.00000 -0.00100 -0.00100 2.90963 D3 2.19333 -0.00005 0.00000 -0.00058 -0.00058 2.19275 D4 -2.91225 0.00006 0.00000 0.00115 0.00115 -2.91110 D5 -0.00092 0.00000 0.00000 0.00007 0.00007 -0.00085 D6 -0.71822 0.00001 0.00000 0.00049 0.00049 -0.71773 D7 -2.19567 0.00005 0.00000 0.00073 0.00073 -2.19494 D8 0.71566 -0.00001 0.00000 -0.00035 -0.00035 0.71531 D9 -0.00164 0.00000 0.00000 0.00006 0.00006 -0.00157 D10 0.08800 0.00007 0.00000 0.00263 0.00263 0.09063 D11 2.78844 0.00009 0.00000 0.00201 0.00201 2.79045 D12 -1.95333 0.00003 0.00000 0.00092 0.00092 -1.95241 D13 -1.46075 0.00000 0.00000 0.00129 0.00129 -1.45947 D14 2.99827 0.00002 0.00000 0.00146 0.00146 2.99973 D15 -0.58448 0.00004 0.00000 0.00085 0.00085 -0.58363 D16 0.95695 -0.00003 0.00000 -0.00025 -0.00025 0.95669 D17 1.44952 -0.00005 0.00000 0.00012 0.00012 1.44963 D18 1.33623 0.00003 0.00000 0.00104 0.00104 1.33728 D19 2.35548 0.00003 0.00000 0.00086 0.00086 2.35634 D20 1.95461 -0.00003 0.00000 0.00032 0.00032 1.95493 D21 -0.05551 0.00001 0.00000 0.00072 0.00072 -0.05479 D22 -2.15191 0.00002 0.00000 0.00050 0.00050 -2.15140 D23 -2.79169 0.00001 0.00000 0.00040 0.00040 -2.79128 D24 -1.77244 0.00001 0.00000 0.00022 0.00022 -1.77222 D25 -2.17331 -0.00005 0.00000 -0.00032 -0.00032 -2.17363 D26 2.09976 -0.00001 0.00000 0.00008 0.00008 2.09984 D27 0.00336 0.00000 0.00000 -0.00014 -0.00014 0.00323 D28 0.58412 -0.00004 0.00000 -0.00085 -0.00085 0.58327 D29 -2.99949 0.00000 0.00000 -0.00136 -0.00136 -3.00085 D30 -1.44914 0.00005 0.00000 -0.00022 -0.00022 -1.44935 D31 -0.96203 0.00004 0.00000 0.00034 0.00034 -0.96169 D32 -2.78899 -0.00010 0.00000 -0.00204 -0.00204 -2.79103 D33 -0.08942 -0.00006 0.00000 -0.00254 -0.00254 -0.09196 D34 1.46093 0.00000 0.00000 -0.00140 -0.00140 1.45953 D35 1.94804 -0.00002 0.00000 -0.00085 -0.00085 1.94719 D36 1.77181 0.00000 0.00000 -0.00022 -0.00022 1.77159 D37 2.79078 -0.00001 0.00000 -0.00038 -0.00038 2.79041 D38 0.00336 0.00000 0.00000 -0.00014 -0.00014 0.00323 D39 -2.09251 -0.00001 0.00000 -0.00039 -0.00039 -2.09291 D40 2.18141 0.00005 0.00000 0.00003 0.00003 2.18144 D41 -2.35611 -0.00003 0.00000 -0.00088 -0.00088 -2.35699 D42 -1.33714 -0.00003 0.00000 -0.00103 -0.00103 -1.33818 D43 2.15863 -0.00003 0.00000 -0.00079 -0.00079 2.15783 D44 0.06275 -0.00003 0.00000 -0.00105 -0.00105 0.06170 D45 -1.94652 0.00002 0.00000 -0.00063 -0.00063 -1.94714 D46 -0.00166 0.00000 0.00000 0.00006 0.00006 -0.00159 D47 -0.37888 0.00002 0.00000 -0.00017 -0.00017 -0.37906 D48 -0.81616 -0.00001 0.00000 -0.00064 -0.00064 -0.81680 D49 -0.33966 0.00001 0.00000 -0.00037 -0.00038 -0.34003 D50 1.43824 -0.00006 0.00000 -0.00135 -0.00135 1.43690 D51 -2.17616 0.00008 0.00000 0.00050 0.00050 -2.17566 D52 0.37255 -0.00002 0.00000 0.00038 0.00038 0.37293 D53 -0.00468 0.00000 0.00000 0.00014 0.00014 -0.00453 D54 -0.44196 -0.00003 0.00000 -0.00033 -0.00033 -0.44228 D55 0.03455 -0.00002 0.00000 -0.00006 -0.00006 0.03449 D56 1.81245 -0.00008 0.00000 -0.00103 -0.00103 1.81142 D57 -1.80196 0.00006 0.00000 0.00082 0.00082 -1.80114 D58 0.32897 0.00000 0.00000 0.00074 0.00074 0.32971 D59 -0.04826 0.00003 0.00000 0.00050 0.00050 -0.04776 D60 -0.48553 0.00000 0.00000 0.00003 0.00003 -0.48551 D61 -0.00903 0.00001 0.00000 0.00030 0.00030 -0.00874 D62 1.76887 -0.00006 0.00000 -0.00068 -0.00068 1.76819 D63 -1.84554 0.00008 0.00000 0.00117 0.00117 -1.84437 D64 0.81143 0.00001 0.00000 0.00079 0.00079 0.81222 D65 0.43420 0.00003 0.00000 0.00056 0.00056 0.43476 D66 -0.00307 0.00000 0.00000 0.00009 0.00009 -0.00299 D67 0.47343 0.00001 0.00000 0.00035 0.00035 0.47378 D68 2.25133 -0.00005 0.00000 -0.00062 -0.00062 2.25071 D69 -1.36308 0.00008 0.00000 0.00123 0.00123 -1.36185 D70 2.17245 -0.00008 0.00000 -0.00046 -0.00046 2.17200 D71 1.79523 -0.00005 0.00000 -0.00069 -0.00069 1.79453 D72 1.35795 -0.00008 0.00000 -0.00116 -0.00116 1.35679 D73 1.83445 -0.00007 0.00000 -0.00090 -0.00090 1.83356 D74 -2.67083 -0.00014 0.00000 -0.00187 -0.00187 -2.67270 D75 -0.00205 0.00000 0.00000 -0.00002 -0.00002 -0.00208 D76 -1.44207 0.00006 0.00000 0.00161 0.00161 -1.44046 D77 -1.81929 0.00009 0.00000 0.00137 0.00137 -1.81792 D78 -2.25657 0.00006 0.00000 0.00090 0.00090 -2.25567 D79 -1.78007 0.00007 0.00000 0.00117 0.00117 -1.77890 D80 -0.00217 0.00001 0.00000 0.00020 0.00020 -0.00197 D81 2.66661 0.00014 0.00000 0.00204 0.00204 2.66865 Item Value Threshold Converged? Maximum Force 0.001199 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.004376 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-8.490717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294053 -0.697788 -0.289925 2 1 0 1.829865 -1.206841 -1.069847 3 6 0 1.295015 0.696031 -0.288952 4 1 0 1.831984 1.205510 -1.067788 5 6 0 0.428286 -1.413746 0.495233 6 1 0 0.356936 -2.479471 0.380849 7 1 0 0.126686 -1.045504 1.454538 8 6 0 0.429460 1.411955 0.496568 9 1 0 0.126374 1.042429 1.454927 10 1 0 0.360277 2.478069 0.384459 11 6 0 -1.532074 -0.686830 -0.230408 12 1 0 -2.045751 -1.215530 0.550503 13 1 0 -1.430394 -1.223608 -1.151585 14 6 0 -1.529455 0.689984 -0.233924 15 1 0 -1.423906 1.221396 -1.157778 16 1 0 -2.042666 1.224773 0.543115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074481 0.000000 3 C 1.393819 2.125272 0.000000 4 H 2.125320 2.412352 1.074473 0.000000 5 C 1.370628 2.111092 2.411912 3.357663 0.000000 6 H 2.121915 2.427680 3.378230 4.225329 1.074218 7 H 2.127629 3.049487 2.727213 3.786454 1.070902 8 C 2.411867 3.357511 1.370683 2.111137 2.825701 9 H 2.726965 3.786236 2.127634 3.049556 2.654234 10 H 3.378283 4.225311 2.121998 2.427828 3.893985 11 C 2.826775 3.503956 3.147723 3.949562 2.213137 12 H 3.482624 4.200716 3.939475 4.849447 2.482581 13 H 2.905435 3.261327 3.443399 4.068260 2.490553 14 C 3.146624 3.947372 2.825012 3.501480 2.964810 15 H 3.438566 4.060922 2.902308 3.257171 3.620363 16 H 3.940037 4.848804 3.480233 4.196224 3.615202 6 7 8 9 10 6 H 0.000000 7 H 1.806124 0.000000 8 C 3.893821 2.654898 0.000000 9 H 3.689253 2.087934 1.070917 0.000000 10 H 4.957542 3.689878 1.074223 1.806010 0.000000 11 C 2.674987 2.391479 2.963277 2.929359 3.738401 12 H 2.720154 2.359167 3.610160 3.261057 4.411260 13 H 2.668351 3.041068 3.622382 3.788450 4.389572 14 C 3.739233 2.933534 2.211833 2.391276 2.674085 15 H 4.385794 3.790430 2.491613 3.043291 2.672270 16 H 4.416543 3.269700 2.479640 2.359955 2.714785 11 12 13 14 15 11 C 0.000000 12 H 1.073876 0.000000 13 H 1.070998 1.809927 0.000000 14 C 1.376821 2.124352 2.124559 0.000000 15 H 2.124392 3.040316 2.445020 1.071002 0.000000 16 H 2.124446 2.440316 3.039976 1.073860 1.809948 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 -1.294668 0.695459 -0.292876 2 1 0 -1.829820 1.203462 -1.073935 3 6 0 -1.293196 -0.698359 -0.291699 4 1 0 -1.827727 -1.208888 -1.071525 5 6 0 -0.431713 1.413041 0.493892 6 1 0 -0.361998 2.478873 0.379494 7 1 0 -0.131373 1.045466 1.453848 8 6 0 -0.427952 -1.412656 0.495641 9 1 0 -0.127414 -1.042464 1.454545 10 1 0 -0.356684 -2.478664 0.383827 11 6 0 1.531351 0.689448 -0.227750 12 1 0 2.042553 1.219157 0.554101 13 1 0 1.430561 1.225915 -1.149207 14 6 0 1.531144 -0.687369 -0.231069 15 1 0 1.428357 -1.219097 -1.155052 16 1 0 2.043746 -1.221149 0.547066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422762 3.6164772 2.3516111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4288834025 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) = -231.603193502 A.U. after 10 cycles Convg = 0.1762D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213163 -0.000612414 0.000254247 2 1 -0.000063576 0.000022143 -0.000052030 3 6 -0.000213085 0.000606840 0.000264391 4 1 -0.000066511 -0.000021567 -0.000056297 5 6 -0.000137406 0.000411467 -0.000431421 6 1 0.000001065 -0.000031581 0.000048049 7 1 -0.000292313 -0.000039206 -0.000141908 8 6 -0.000063801 -0.000397330 -0.000423660 9 1 -0.000292478 0.000046620 -0.000150996 10 1 -0.000012232 0.000032599 0.000010780 11 6 -0.000085108 0.000529033 -0.000063123 12 1 0.000390864 -0.000055895 0.000183488 13 1 0.000387876 0.000000005 0.000164580 14 6 -0.000091049 -0.000564284 0.000030193 15 1 0.000370818 0.000024786 0.000173028 16 1 0.000380097 0.000048784 0.000190679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612414 RMS 0.000260572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000494137 RMS 0.000078614 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03211 0.00870 0.01522 0.01840 0.02683 Eigenvalues --- 0.02860 0.03039 0.03845 0.04513 0.04558 Eigenvalues --- 0.04745 0.05284 0.05355 0.05596 0.05815 Eigenvalues --- 0.05867 0.06187 0.06659 0.07640 0.08309 Eigenvalues --- 0.09202 0.09660 0.10023 0.11978 0.12875 Eigenvalues --- 0.13115 0.13333 0.16736 0.27507 0.27710 Eigenvalues --- 0.30092 0.30327 0.31035 0.31243 0.31964 Eigenvalues --- 0.32160 0.36672 0.36673 0.37535 0.38863 Eigenvalues --- 0.41067 0.48344 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 D15 1 0.33829 0.33514 0.23076 0.22645 0.17708 D28 R11 R19 R12 R18 1 -0.17704 0.17626 0.17469 0.16802 0.16440 RFO step: Lambda0=8.368075801D-08 Lambda=-2.63717491D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193642 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 0.00000 0.00000 -0.00007 -0.00007 2.03041 R2 2.63394 0.00027 0.00000 0.00105 0.00105 2.63499 R3 2.59011 -0.00031 0.00000 -0.00142 -0.00143 2.58869 R4 5.34183 -0.00016 0.00000 -0.00480 -0.00480 5.33703 R5 2.03046 0.00000 0.00000 -0.00005 -0.00005 2.03041 R6 2.59022 -0.00032 0.00000 -0.00148 -0.00148 2.58873 R7 5.33850 -0.00016 0.00000 -0.00453 -0.00453 5.33397 R8 2.02998 0.00004 0.00000 0.00013 0.00013 2.03011 R9 2.02371 0.00000 0.00000 -0.00028 -0.00028 2.02343 R10 4.18222 -0.00008 0.00000 -0.00539 -0.00539 4.17684 R11 4.69140 -0.00015 0.00000 -0.01037 -0.01037 4.68103 R12 4.70646 -0.00019 0.00000 -0.01139 -0.01139 4.69507 R13 5.05499 -0.00003 0.00000 -0.00190 -0.00190 5.05309 R14 4.51924 -0.00021 0.00000 -0.01105 -0.01105 4.50819 R15 2.02374 0.00000 0.00000 -0.00029 -0.00029 2.02345 R16 2.02999 0.00004 0.00000 0.00014 0.00014 2.03012 R17 4.17976 -0.00007 0.00000 -0.00469 -0.00469 4.17506 R18 4.70847 -0.00019 0.00000 -0.01123 -0.01123 4.69724 R19 4.68584 -0.00013 0.00000 -0.00937 -0.00937 4.67647 R20 4.51886 -0.00020 0.00000 -0.01064 -0.01064 4.50821 R21 5.05329 -0.00003 0.00000 -0.00196 -0.00196 5.05132 R22 2.02933 0.00001 0.00000 -0.00032 -0.00032 2.02901 R23 2.02389 -0.00001 0.00000 -0.00049 -0.00049 2.02340 R24 2.60182 -0.00049 0.00000 -0.00198 -0.00198 2.59984 R25 2.02390 0.00000 0.00000 -0.00048 -0.00048 2.02342 R26 2.02930 0.00001 0.00000 -0.00028 -0.00028 2.02902 A1 2.06454 0.00003 0.00000 -0.00064 -0.00064 2.06390 A2 2.07524 0.00003 0.00000 0.00086 0.00086 2.07610 A3 2.11259 0.00001 0.00000 -0.00102 -0.00102 2.11157 A4 2.12045 -0.00007 0.00000 -0.00067 -0.00067 2.11978 A5 1.56759 -0.00007 0.00000 -0.00023 -0.00023 1.56736 A6 2.06463 0.00003 0.00000 -0.00069 -0.00069 2.06394 A7 2.12031 -0.00007 0.00000 -0.00064 -0.00065 2.11967 A8 1.56798 -0.00007 0.00000 -0.00034 -0.00034 1.56764 A9 2.07524 0.00003 0.00000 0.00088 0.00088 2.07612 A10 2.11156 0.00001 0.00000 -0.00104 -0.00104 2.11052 A11 2.09346 -0.00003 0.00000 -0.00009 -0.00009 2.09336 A12 2.10764 0.00011 0.00000 0.00100 0.00100 2.10864 A13 2.21496 0.00008 0.00000 0.00147 0.00147 2.21643 A14 1.62356 0.00002 0.00000 -0.00074 -0.00074 1.62282 A15 2.00184 -0.00007 0.00000 -0.00053 -0.00053 2.00131 A16 1.58619 -0.00001 0.00000 0.00066 0.00066 1.58685 A17 1.52655 0.00002 0.00000 0.00192 0.00192 1.52847 A18 1.23655 -0.00010 0.00000 -0.00358 -0.00358 1.23297 A19 1.93466 -0.00006 0.00000 -0.00205 -0.00205 1.93261 A20 0.74498 0.00004 0.00000 0.00206 0.00206 0.74704 A21 2.10754 0.00011 0.00000 0.00103 0.00103 2.10857 A22 2.09351 -0.00003 0.00000 0.00011 0.00011 2.09361 A23 1.62008 0.00002 0.00000 -0.00048 -0.00048 1.61959 A24 2.21541 0.00007 0.00000 0.00117 0.00117 2.21659 A25 2.00162 -0.00007 0.00000 -0.00046 -0.00046 2.00116 A26 1.93614 -0.00006 0.00000 -0.00227 -0.00227 1.93387 A27 1.23978 -0.00011 0.00000 -0.00391 -0.00391 1.23587 A28 1.52949 0.00001 0.00000 0.00119 0.00119 1.53068 A29 1.58347 -0.00001 0.00000 0.00062 0.00061 1.58408 A30 0.74528 0.00004 0.00000 0.00192 0.00192 0.74721 A31 0.79006 -0.00004 0.00000 0.00031 0.00031 0.79037 A32 0.82412 -0.00001 0.00000 0.00108 0.00108 0.82520 A33 2.08476 -0.00009 0.00000 -0.00279 -0.00279 2.08197 A34 1.45557 -0.00007 0.00000 -0.00401 -0.00401 1.45157 A35 1.57272 0.00007 0.00000 0.00033 0.00033 1.57305 A36 1.90456 0.00002 0.00000 0.00012 0.00012 1.90469 A37 0.72074 0.00000 0.00000 0.00058 0.00058 0.72131 A38 1.41182 -0.00005 0.00000 -0.00326 -0.00326 1.40856 A39 1.36293 -0.00004 0.00000 -0.00247 -0.00247 1.36046 A40 2.30418 0.00003 0.00000 0.00020 0.00019 2.30437 A41 1.31356 -0.00008 0.00000 -0.00332 -0.00332 1.31024 A42 2.05441 -0.00004 0.00000 -0.00231 -0.00231 2.05210 A43 1.72183 0.00003 0.00000 -0.00055 -0.00055 1.72128 A44 2.00879 0.00004 0.00000 0.00162 0.00161 2.01040 A45 2.08874 0.00000 0.00000 0.00077 0.00077 2.08951 A46 2.09303 0.00000 0.00000 0.00050 0.00049 2.09352 A47 0.82457 -0.00001 0.00000 0.00102 0.00102 0.82559 A48 0.79052 -0.00004 0.00000 0.00032 0.00032 0.79085 A49 1.57489 0.00007 0.00000 0.00024 0.00024 1.57513 A50 1.45413 -0.00007 0.00000 -0.00378 -0.00378 1.45035 A51 2.08386 -0.00010 0.00000 -0.00266 -0.00266 2.08120 A52 1.90419 0.00002 0.00000 0.00036 0.00036 1.90455 A53 0.72089 0.00000 0.00000 0.00058 0.00058 0.72148 A54 1.71823 0.00004 0.00000 0.00006 0.00006 1.71829 A55 2.05765 -0.00005 0.00000 -0.00273 -0.00273 2.05492 A56 1.31449 -0.00008 0.00000 -0.00339 -0.00339 1.31110 A57 2.30423 0.00003 0.00000 0.00044 0.00044 2.30467 A58 1.36745 -0.00005 0.00000 -0.00307 -0.00307 1.36438 A59 1.40747 -0.00005 0.00000 -0.00281 -0.00280 1.40467 A60 2.09274 0.00001 0.00000 0.00059 0.00059 2.09333 A61 2.08892 0.00000 0.00000 0.00078 0.00077 2.08969 A62 2.00885 0.00003 0.00000 0.00142 0.00141 2.01026 D1 -0.00062 0.00000 0.00000 0.00032 0.00032 -0.00030 D2 2.90963 -0.00003 0.00000 -0.00181 -0.00181 2.90782 D3 2.19275 -0.00002 0.00000 -0.00141 -0.00141 2.19134 D4 -2.91110 0.00004 0.00000 0.00247 0.00247 -2.90863 D5 -0.00085 0.00000 0.00000 0.00033 0.00033 -0.00052 D6 -0.71773 0.00002 0.00000 0.00074 0.00074 -0.71699 D7 -2.19494 0.00002 0.00000 0.00195 0.00195 -2.19300 D8 0.71531 -0.00001 0.00000 -0.00019 -0.00019 0.71512 D9 -0.00157 0.00000 0.00000 0.00022 0.00022 -0.00136 D10 0.09063 0.00005 0.00000 0.00469 0.00469 0.09532 D11 2.79045 0.00003 0.00000 0.00555 0.00555 2.79600 D12 -1.95241 0.00002 0.00000 0.00220 0.00220 -1.95020 D13 -1.45947 0.00001 0.00000 0.00290 0.00290 -1.45657 D14 2.99973 0.00002 0.00000 0.00234 0.00234 3.00207 D15 -0.58363 0.00000 0.00000 0.00320 0.00320 -0.58043 D16 0.95669 -0.00001 0.00000 -0.00015 -0.00015 0.95655 D17 1.44963 -0.00002 0.00000 0.00055 0.00055 1.45018 D18 1.33728 0.00000 0.00000 0.00212 0.00212 1.33940 D19 2.35634 0.00003 0.00000 0.00219 0.00219 2.35853 D20 1.95493 -0.00001 0.00000 0.00085 0.00085 1.95578 D21 -0.05479 0.00000 0.00000 0.00164 0.00163 -0.05315 D22 -2.15140 0.00000 0.00000 0.00092 0.00092 -2.15049 D23 -2.79128 0.00000 0.00000 0.00076 0.00076 -2.79052 D24 -1.77222 0.00002 0.00000 0.00083 0.00083 -1.77139 D25 -2.17363 -0.00002 0.00000 -0.00051 -0.00051 -2.17414 D26 2.09984 -0.00001 0.00000 0.00028 0.00027 2.10012 D27 0.00323 0.00000 0.00000 -0.00044 -0.00044 0.00278 D28 0.58327 0.00000 0.00000 -0.00340 -0.00340 0.57988 D29 -3.00085 0.00000 0.00000 -0.00176 -0.00176 -3.00260 D30 -1.44935 0.00002 0.00000 -0.00066 -0.00066 -1.45001 D31 -0.96169 0.00002 0.00000 0.00056 0.00056 -0.96113 D32 -2.79103 -0.00004 0.00000 -0.00575 -0.00575 -2.79678 D33 -0.09196 -0.00004 0.00000 -0.00411 -0.00411 -0.09608 D34 1.45953 -0.00001 0.00000 -0.00301 -0.00301 1.45652 D35 1.94719 -0.00001 0.00000 -0.00179 -0.00179 1.94540 D36 1.77159 -0.00002 0.00000 -0.00077 -0.00077 1.77082 D37 2.79041 0.00001 0.00000 -0.00067 -0.00067 2.78974 D38 0.00323 0.00000 0.00000 -0.00044 -0.00044 0.00278 D39 -2.09291 0.00000 0.00000 -0.00125 -0.00125 -2.09416 D40 2.18144 0.00002 0.00000 -0.00039 -0.00039 2.18105 D41 -2.35699 -0.00002 0.00000 -0.00227 -0.00227 -2.35926 D42 -1.33818 0.00000 0.00000 -0.00217 -0.00217 -1.34034 D43 2.15783 -0.00001 0.00000 -0.00194 -0.00194 2.15589 D44 0.06170 -0.00001 0.00000 -0.00275 -0.00275 0.05895 D45 -1.94714 0.00001 0.00000 -0.00189 -0.00189 -1.94903 D46 -0.00159 0.00000 0.00000 0.00022 0.00022 -0.00137 D47 -0.37906 0.00003 0.00000 0.00014 0.00014 -0.37891 D48 -0.81680 0.00000 0.00000 -0.00087 -0.00087 -0.81767 D49 -0.34003 0.00002 0.00000 -0.00025 -0.00025 -0.34028 D50 1.43690 -0.00004 0.00000 -0.00406 -0.00406 1.43284 D51 -2.17566 0.00006 0.00000 0.00298 0.00298 -2.17268 D52 0.37293 -0.00002 0.00000 0.00062 0.00062 0.37354 D53 -0.00453 0.00000 0.00000 0.00054 0.00054 -0.00399 D54 -0.44228 -0.00003 0.00000 -0.00047 -0.00047 -0.44275 D55 0.03449 -0.00001 0.00000 0.00015 0.00015 0.03464 D56 1.81142 -0.00006 0.00000 -0.00366 -0.00366 1.80776 D57 -1.80114 0.00004 0.00000 0.00338 0.00338 -1.79776 D58 0.32971 -0.00001 0.00000 0.00153 0.00153 0.33124 D59 -0.04776 0.00002 0.00000 0.00145 0.00145 -0.04630 D60 -0.48551 -0.00001 0.00000 0.00045 0.00045 -0.48506 D61 -0.00874 0.00001 0.00000 0.00106 0.00106 -0.00767 D62 1.76819 -0.00004 0.00000 -0.00274 -0.00275 1.76545 D63 -1.84437 0.00006 0.00000 0.00429 0.00430 -1.84007 D64 0.81222 0.00001 0.00000 0.00147 0.00147 0.81369 D65 0.43476 0.00003 0.00000 0.00139 0.00139 0.43615 D66 -0.00299 0.00000 0.00000 0.00038 0.00038 -0.00260 D67 0.47378 0.00002 0.00000 0.00100 0.00100 0.47478 D68 2.25071 -0.00003 0.00000 -0.00281 -0.00281 2.24790 D69 -1.36185 0.00007 0.00000 0.00423 0.00423 -1.35762 D70 2.17200 -0.00006 0.00000 -0.00264 -0.00264 2.16936 D71 1.79453 -0.00004 0.00000 -0.00271 -0.00272 1.79182 D72 1.35679 -0.00007 0.00000 -0.00372 -0.00372 1.35306 D73 1.83356 -0.00005 0.00000 -0.00310 -0.00311 1.83045 D74 -2.67270 -0.00010 0.00000 -0.00691 -0.00691 -2.67962 D75 -0.00208 0.00000 0.00000 0.00013 0.00013 -0.00195 D76 -1.44046 0.00004 0.00000 0.00469 0.00469 -1.43576 D77 -1.81792 0.00007 0.00000 0.00462 0.00462 -1.81330 D78 -2.25567 0.00004 0.00000 0.00361 0.00361 -2.25206 D79 -1.77890 0.00006 0.00000 0.00423 0.00423 -1.77467 D80 -0.00197 0.00000 0.00000 0.00042 0.00042 -0.00155 D81 2.66865 0.00010 0.00000 0.00746 0.00746 2.67611 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009934 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-1.316695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292742 -0.698110 -0.290015 2 1 0 1.827369 -1.206653 -1.071033 3 6 0 1.293764 0.696267 -0.289209 4 1 0 1.829358 1.204965 -1.069467 5 6 0 0.426720 -1.412753 0.494744 6 1 0 0.356469 -2.478834 0.382350 7 1 0 0.122061 -1.043337 1.452462 8 6 0 0.428311 1.411159 0.495991 9 1 0 0.122287 1.040686 1.452882 10 1 0 0.359769 2.477547 0.385403 11 6 0 -1.530839 -0.686381 -0.230316 12 1 0 -2.041894 -1.215995 0.551462 13 1 0 -1.425137 -1.223189 -1.150721 14 6 0 -1.528289 0.689388 -0.233383 15 1 0 -1.419161 1.221521 -1.156113 16 1 0 -2.038840 1.224546 0.544949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074445 0.000000 3 C 1.394377 2.125344 0.000000 4 H 2.125369 2.411619 1.074447 0.000000 5 C 1.369874 2.110912 2.411288 3.356574 0.000000 6 H 2.121240 2.427821 3.377984 4.224636 1.074289 7 H 2.127417 3.050045 2.726267 3.785479 1.070752 8 C 2.411237 3.356467 1.369898 2.110950 2.823913 9 H 2.725998 3.785233 2.127408 3.050135 2.651428 10 H 3.378079 4.224734 2.121416 2.428127 3.892411 11 C 2.824237 3.500721 3.145405 3.946174 2.210287 12 H 3.477943 4.195685 3.935745 4.845106 2.477093 13 H 2.898860 3.253524 3.437868 4.061314 2.484525 14 C 3.144292 3.944245 2.822614 3.498378 2.961625 15 H 3.433588 4.055024 2.896097 3.249717 3.615522 16 H 3.936142 4.844554 3.475796 4.191620 3.610659 6 7 8 9 10 6 H 0.000000 7 H 1.805751 0.000000 8 C 3.892316 2.652014 0.000000 9 H 3.686177 2.084024 1.070766 0.000000 10 H 4.956382 3.686698 1.074295 1.805679 0.000000 11 C 2.673981 2.385632 2.960654 2.923823 3.736837 12 H 2.715788 2.350386 3.606512 3.254051 4.408834 13 H 2.664783 3.033601 3.617558 3.781323 4.386458 14 C 3.737521 2.927126 2.209349 2.385644 2.673045 15 H 4.383189 3.782805 2.485672 3.035723 2.668045 16 H 4.413498 3.261345 2.474683 2.351301 2.710866 11 12 13 14 15 11 C 0.000000 12 H 1.073706 0.000000 13 H 1.070739 1.810489 0.000000 14 C 1.375775 2.123737 2.123700 0.000000 15 H 2.123596 3.040574 2.444723 1.070749 0.000000 16 H 2.123852 2.440552 3.040286 1.073712 1.810420 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 -1.293647 0.696294 -0.291752 2 1 0 -1.828080 1.204024 -1.073433 3 6 0 -1.292779 -0.698083 -0.290790 4 1 0 -1.826799 -1.207594 -1.071595 5 6 0 -0.429484 1.412199 0.493904 6 1 0 -0.360551 2.478361 0.381469 7 1 0 -0.125407 1.043304 1.452008 8 6 0 -0.427245 -1.411713 0.495469 9 1 0 -0.122806 -1.040718 1.452663 10 1 0 -0.357132 -2.478019 0.385079 11 6 0 1.529878 0.688403 -0.228859 12 1 0 2.039330 1.218796 0.553436 13 1 0 1.424488 1.224964 -1.149445 14 6 0 1.529198 -0.687369 -0.231774 15 1 0 1.421836 -1.219752 -1.154566 16 1 0 2.039594 -1.221748 0.547195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462702 3.6241715 2.3555945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5737076074 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) = -231.603206376 A.U. after 10 cycles Convg = 0.3556D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011245 0.000047926 -0.000056974 2 1 0.000032522 -0.000086747 0.000059055 3 6 0.000026543 -0.000047990 -0.000060298 4 1 0.000033982 0.000088605 0.000065407 5 6 0.000035772 -0.000122243 0.000014598 6 1 -0.000137323 0.000011975 -0.000025203 7 1 0.000018679 -0.000053434 0.000031941 8 6 0.000032626 0.000122044 0.000000206 9 1 0.000023240 0.000061920 0.000026636 10 1 -0.000119424 -0.000015649 -0.000053214 11 6 -0.000078526 -0.000025855 -0.000121964 12 1 0.000094371 -0.000111085 0.000065657 13 1 0.000029762 -0.000081985 0.000006737 14 6 -0.000131096 0.000030327 -0.000038020 15 1 0.000032074 0.000091872 0.000011939 16 1 0.000095553 0.000090320 0.000073498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137323 RMS 0.000068178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242638 RMS 0.000034765 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03321 0.00872 0.01514 0.01854 0.02687 Eigenvalues --- 0.02831 0.03041 0.03849 0.04518 0.04594 Eigenvalues --- 0.04737 0.05285 0.05350 0.05595 0.05811 Eigenvalues --- 0.05865 0.06189 0.06657 0.07642 0.08309 Eigenvalues --- 0.09204 0.09686 0.10031 0.11995 0.12870 Eigenvalues --- 0.13113 0.13329 0.16734 0.27498 0.27708 Eigenvalues --- 0.30080 0.30327 0.31039 0.31249 0.31967 Eigenvalues --- 0.32169 0.36673 0.36673 0.37524 0.38849 Eigenvalues --- 0.41085 0.48345 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 D15 1 0.33677 0.33506 0.22575 0.22249 0.17522 D28 R19 R11 R12 R18 1 -0.17501 0.16829 0.16818 0.16251 0.15907 RFO step: Lambda0=2.957068766D-08 Lambda=-1.52784456D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037958 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00001 0.00000 0.00004 0.00004 2.03045 R2 2.63499 0.00018 0.00000 0.00030 0.00030 2.63529 R3 2.58869 0.00008 0.00000 0.00026 0.00026 2.58894 R4 5.33703 0.00002 0.00000 -0.00017 -0.00017 5.33686 R5 2.03041 0.00001 0.00000 0.00003 0.00003 2.03044 R6 2.58873 0.00008 0.00000 0.00025 0.00025 2.58898 R7 5.33397 0.00002 0.00000 -0.00004 -0.00004 5.33393 R8 2.03011 0.00000 0.00000 -0.00003 -0.00003 2.03008 R9 2.02343 0.00000 0.00000 -0.00001 -0.00001 2.02342 R10 4.17684 0.00002 0.00000 -0.00034 -0.00034 4.17650 R11 4.68103 -0.00003 0.00000 -0.00124 -0.00124 4.67979 R12 4.69507 0.00000 0.00000 -0.00072 -0.00072 4.69435 R13 5.05309 -0.00003 0.00000 -0.00091 -0.00091 5.05218 R14 4.50819 0.00003 0.00000 -0.00012 -0.00012 4.50807 R15 2.02345 0.00000 0.00000 -0.00001 -0.00001 2.02345 R16 2.03012 -0.00001 0.00000 -0.00004 -0.00004 2.03008 R17 4.17506 0.00002 0.00000 -0.00027 -0.00027 4.17480 R18 4.69724 -0.00001 0.00000 -0.00082 -0.00082 4.69642 R19 4.67647 -0.00002 0.00000 -0.00106 -0.00106 4.67542 R20 4.50821 0.00002 0.00000 -0.00004 -0.00004 4.50817 R21 5.05132 -0.00002 0.00000 -0.00085 -0.00085 5.05047 R22 2.02901 0.00006 0.00000 0.00013 0.00013 2.02914 R23 2.02340 0.00004 0.00000 0.00007 0.00007 2.02347 R24 2.59984 0.00024 0.00000 0.00056 0.00056 2.60040 R25 2.02342 0.00004 0.00000 0.00007 0.00007 2.02349 R26 2.02902 0.00006 0.00000 0.00012 0.00012 2.02914 A1 2.06390 0.00000 0.00000 0.00027 0.00027 2.06417 A2 2.07610 -0.00004 0.00000 -0.00058 -0.00058 2.07552 A3 2.11157 0.00000 0.00000 0.00011 0.00011 2.11168 A4 2.11978 0.00004 0.00000 0.00032 0.00032 2.12009 A5 1.56736 0.00001 0.00000 0.00003 0.00003 1.56740 A6 2.06394 0.00001 0.00000 0.00029 0.00029 2.06423 A7 2.11967 0.00004 0.00000 0.00030 0.00030 2.11997 A8 1.56764 0.00001 0.00000 0.00002 0.00002 1.56765 A9 2.07612 -0.00004 0.00000 -0.00058 -0.00058 2.07554 A10 2.11052 0.00000 0.00000 0.00014 0.00014 2.11066 A11 2.09336 0.00006 0.00000 0.00029 0.00029 2.09366 A12 2.10864 -0.00002 0.00000 -0.00003 -0.00003 2.10861 A13 2.21643 -0.00001 0.00000 0.00013 0.00013 2.21656 A14 1.62282 0.00000 0.00000 0.00013 0.00013 1.62295 A15 2.00131 -0.00002 0.00000 -0.00016 -0.00016 2.00116 A16 1.58685 -0.00005 0.00000 -0.00041 -0.00041 1.58644 A17 1.52847 -0.00004 0.00000 -0.00049 -0.00049 1.52798 A18 1.23297 0.00000 0.00000 -0.00006 -0.00006 1.23291 A19 1.93261 0.00001 0.00000 0.00014 0.00014 1.93275 A20 0.74704 0.00001 0.00000 0.00015 0.00015 0.74719 A21 2.10857 -0.00001 0.00000 -0.00003 -0.00003 2.10854 A22 2.09361 0.00005 0.00000 0.00025 0.00025 2.09386 A23 1.61959 0.00000 0.00000 0.00025 0.00025 1.61984 A24 2.21659 -0.00001 0.00000 0.00013 0.00013 2.21671 A25 2.00116 -0.00002 0.00000 -0.00014 -0.00014 2.00101 A26 1.93387 0.00001 0.00000 0.00014 0.00014 1.93401 A27 1.23587 -0.00001 0.00000 -0.00014 -0.00014 1.23573 A28 1.53068 -0.00004 0.00000 -0.00058 -0.00058 1.53010 A29 1.58408 -0.00004 0.00000 -0.00028 -0.00028 1.58380 A30 0.74721 0.00001 0.00000 0.00014 0.00014 0.74735 A31 0.79037 0.00003 0.00000 0.00019 0.00019 0.79056 A32 0.82520 0.00001 0.00000 0.00007 0.00007 0.82527 A33 2.08197 -0.00003 0.00000 -0.00049 -0.00049 2.08148 A34 1.45157 0.00000 0.00000 -0.00004 -0.00004 1.45152 A35 1.57305 -0.00001 0.00000 0.00002 0.00002 1.57307 A36 1.90469 0.00002 0.00000 0.00019 0.00019 1.90488 A37 0.72131 0.00000 0.00000 0.00006 0.00006 0.72137 A38 1.40856 -0.00005 0.00000 -0.00056 -0.00056 1.40800 A39 1.36046 -0.00003 0.00000 -0.00039 -0.00039 1.36007 A40 2.30437 0.00003 0.00000 0.00029 0.00029 2.30467 A41 1.31024 -0.00004 0.00000 -0.00058 -0.00058 1.30966 A42 2.05210 -0.00003 0.00000 -0.00028 -0.00028 2.05181 A43 1.72128 0.00003 0.00000 0.00029 0.00029 1.72157 A44 2.01040 -0.00005 0.00000 -0.00023 -0.00023 2.01017 A45 2.08951 0.00003 0.00000 0.00031 0.00031 2.08982 A46 2.09352 0.00002 0.00000 0.00016 0.00016 2.09368 A47 0.82559 0.00001 0.00000 0.00005 0.00005 0.82565 A48 0.79085 0.00002 0.00000 0.00016 0.00016 0.79101 A49 1.57513 -0.00001 0.00000 -0.00007 -0.00007 1.57507 A50 1.45035 0.00000 0.00000 -0.00001 -0.00001 1.45035 A51 2.08120 -0.00002 0.00000 -0.00045 -0.00045 2.08075 A52 1.90455 0.00002 0.00000 0.00020 0.00020 1.90476 A53 0.72148 0.00000 0.00000 0.00005 0.00005 0.72153 A54 1.71829 0.00003 0.00000 0.00043 0.00043 1.71872 A55 2.05492 -0.00003 0.00000 -0.00040 -0.00040 2.05452 A56 1.31110 -0.00004 0.00000 -0.00061 -0.00061 1.31049 A57 2.30467 0.00002 0.00000 0.00028 0.00028 2.30495 A58 1.36438 -0.00003 0.00000 -0.00055 -0.00055 1.36384 A59 1.40467 -0.00004 0.00000 -0.00038 -0.00038 1.40428 A60 2.09333 0.00003 0.00000 0.00013 0.00013 2.09346 A61 2.08969 0.00003 0.00000 0.00031 0.00030 2.08999 A62 2.01026 -0.00004 0.00000 -0.00019 -0.00019 2.01006 D1 -0.00030 0.00000 0.00000 0.00003 0.00003 -0.00027 D2 2.90782 -0.00001 0.00000 0.00002 0.00002 2.90784 D3 2.19134 0.00000 0.00000 0.00032 0.00032 2.19166 D4 -2.90863 0.00001 0.00000 0.00004 0.00004 -2.90859 D5 -0.00052 0.00000 0.00000 0.00003 0.00003 -0.00049 D6 -0.71699 0.00001 0.00000 0.00033 0.00033 -0.71666 D7 -2.19300 0.00000 0.00000 -0.00023 -0.00023 -2.19323 D8 0.71512 -0.00001 0.00000 -0.00024 -0.00024 0.71488 D9 -0.00136 0.00000 0.00000 0.00006 0.00006 -0.00129 D10 0.09532 -0.00005 0.00000 -0.00086 -0.00086 0.09446 D11 2.79600 -0.00001 0.00000 -0.00063 -0.00063 2.79537 D12 -1.95020 -0.00003 0.00000 -0.00066 -0.00066 -1.95087 D13 -1.45657 -0.00001 0.00000 -0.00038 -0.00038 -1.45695 D14 3.00207 -0.00005 0.00000 -0.00076 -0.00076 3.00131 D15 -0.58043 -0.00001 0.00000 -0.00053 -0.00053 -0.58096 D16 0.95655 -0.00004 0.00000 -0.00056 -0.00056 0.95598 D17 1.45018 -0.00001 0.00000 -0.00028 -0.00028 1.44990 D18 1.33940 -0.00003 0.00000 -0.00086 -0.00086 1.33853 D19 2.35853 -0.00005 0.00000 -0.00091 -0.00091 2.35762 D20 1.95578 -0.00004 0.00000 -0.00073 -0.00073 1.95505 D21 -0.05315 0.00002 0.00000 -0.00037 -0.00037 -0.05352 D22 -2.15049 -0.00001 0.00000 -0.00053 -0.00053 -2.15102 D23 -2.79052 -0.00002 0.00000 -0.00046 -0.00046 -2.79098 D24 -1.77139 -0.00004 0.00000 -0.00050 -0.00050 -1.77189 D25 -2.17414 -0.00003 0.00000 -0.00033 -0.00033 -2.17447 D26 2.10012 0.00002 0.00000 0.00003 0.00003 2.10015 D27 0.00278 0.00000 0.00000 -0.00013 -0.00013 0.00266 D28 0.57988 0.00002 0.00000 0.00060 0.00060 0.58048 D29 -3.00260 0.00005 0.00000 0.00078 0.00078 -3.00183 D30 -1.45001 0.00001 0.00000 0.00026 0.00026 -1.44975 D31 -0.96113 0.00004 0.00000 0.00074 0.00074 -0.96040 D32 -2.79678 0.00001 0.00000 0.00071 0.00071 -2.79607 D33 -0.09608 0.00005 0.00000 0.00088 0.00088 -0.09519 D34 1.45652 0.00001 0.00000 0.00037 0.00037 1.45689 D35 1.94540 0.00004 0.00000 0.00084 0.00084 1.94624 D36 1.77082 0.00005 0.00000 0.00052 0.00052 1.77134 D37 2.78974 0.00002 0.00000 0.00049 0.00049 2.79022 D38 0.00278 0.00000 0.00000 -0.00013 -0.00013 0.00266 D39 -2.09416 -0.00003 0.00000 -0.00027 -0.00027 -2.09442 D40 2.18105 0.00002 0.00000 0.00002 0.00002 2.18107 D41 -2.35926 0.00005 0.00000 0.00095 0.00095 -2.35832 D42 -1.34034 0.00003 0.00000 0.00092 0.00092 -1.33943 D43 2.15589 0.00001 0.00000 0.00030 0.00030 2.15619 D44 0.05895 -0.00002 0.00000 0.00016 0.00016 0.05911 D45 -1.94903 0.00003 0.00000 0.00045 0.00045 -1.94859 D46 -0.00137 0.00000 0.00000 0.00006 0.00006 -0.00131 D47 -0.37891 0.00000 0.00000 0.00023 0.00023 -0.37869 D48 -0.81767 0.00000 0.00000 0.00008 0.00008 -0.81759 D49 -0.34028 0.00001 0.00000 0.00050 0.00050 -0.33978 D50 1.43284 0.00000 0.00000 0.00001 0.00001 1.43284 D51 -2.17268 0.00002 0.00000 0.00054 0.00054 -2.17214 D52 0.37354 0.00000 0.00000 0.00001 0.00001 0.37355 D53 -0.00399 0.00000 0.00000 0.00017 0.00017 -0.00382 D54 -0.44275 0.00000 0.00000 0.00003 0.00003 -0.44272 D55 0.03464 0.00001 0.00000 0.00045 0.00045 0.03508 D56 1.80776 0.00000 0.00000 -0.00005 -0.00005 1.80771 D57 -1.79776 0.00002 0.00000 0.00049 0.00049 -1.79728 D58 0.33124 0.00000 0.00000 -0.00010 -0.00010 0.33114 D59 -0.04630 0.00000 0.00000 0.00006 0.00006 -0.04624 D60 -0.48506 0.00000 0.00000 -0.00008 -0.00008 -0.48514 D61 -0.00767 0.00001 0.00000 0.00034 0.00034 -0.00733 D62 1.76545 0.00000 0.00000 -0.00016 -0.00016 1.76529 D63 -1.84007 0.00002 0.00000 0.00038 0.00038 -1.83969 D64 0.81369 0.00000 0.00000 0.00010 0.00010 0.81379 D65 0.43615 0.00001 0.00000 0.00026 0.00026 0.43641 D66 -0.00260 0.00000 0.00000 0.00012 0.00012 -0.00249 D67 0.47478 0.00001 0.00000 0.00053 0.00053 0.47532 D68 2.24790 0.00000 0.00000 0.00004 0.00004 2.24794 D69 -1.35762 0.00003 0.00000 0.00057 0.00057 -1.35704 D70 2.16936 -0.00002 0.00000 -0.00040 -0.00040 2.16896 D71 1.79182 -0.00002 0.00000 -0.00024 -0.00024 1.79158 D72 1.35306 -0.00002 0.00000 -0.00038 -0.00038 1.35268 D73 1.83045 -0.00001 0.00000 0.00004 0.00004 1.83049 D74 -2.67962 -0.00002 0.00000 -0.00046 -0.00046 -2.68007 D75 -0.00195 0.00000 0.00000 0.00008 0.00008 -0.00187 D76 -1.43576 0.00000 0.00000 0.00012 0.00012 -1.43565 D77 -1.81330 0.00000 0.00000 0.00028 0.00028 -1.81303 D78 -2.25206 0.00000 0.00000 0.00014 0.00014 -2.25192 D79 -1.77467 0.00001 0.00000 0.00055 0.00055 -1.77412 D80 -0.00155 0.00000 0.00000 0.00006 0.00006 -0.00149 D81 2.67611 0.00002 0.00000 0.00059 0.00059 2.67671 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002003 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.491815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292738 -0.698201 -0.289886 2 1 0 1.827519 -1.207045 -1.070632 3 6 0 1.293774 0.696335 -0.289129 4 1 0 1.829502 1.205287 -1.069152 5 6 0 0.426557 -1.413249 0.494562 6 1 0 0.355857 -2.479234 0.381703 7 1 0 0.121924 -1.044272 1.452454 8 6 0 0.428194 1.411685 0.495744 9 1 0 0.122270 1.041746 1.452869 10 1 0 0.359226 2.477964 0.384586 11 6 0 -1.530756 -0.686537 -0.230282 12 1 0 -2.041399 -1.216570 0.551579 13 1 0 -1.424960 -1.223418 -1.150676 14 6 0 -1.528256 0.689531 -0.233221 15 1 0 -1.419127 1.221893 -1.155862 16 1 0 -2.038373 1.224913 0.545328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 C 1.394536 2.125673 0.000000 4 H 2.125709 2.412334 1.074463 0.000000 5 C 1.370009 2.110698 2.411760 3.357111 0.000000 6 H 2.121523 2.427659 3.378453 4.225199 1.074272 7 H 2.127515 3.049837 2.726914 3.786137 1.070748 8 C 2.411694 3.356991 1.370029 2.110725 2.824936 9 H 2.726647 3.785894 2.127508 3.049914 2.652913 10 H 3.378517 4.225261 2.121667 2.427915 3.893349 11 C 2.824147 3.500732 3.145436 3.946395 2.210109 12 H 3.477534 4.195257 3.935654 4.845207 2.476437 13 H 2.898740 3.253504 3.437911 4.061622 2.484141 14 C 3.144363 3.944551 2.822592 3.498474 2.961866 15 H 3.433786 4.055578 2.896079 3.249828 3.615858 16 H 3.936019 4.844674 3.475474 4.191346 3.610866 6 7 8 9 10 6 H 0.000000 7 H 1.805643 0.000000 8 C 3.893263 2.653455 0.000000 9 H 3.687718 2.086019 1.070763 0.000000 10 H 4.957200 3.688197 1.074273 1.805574 0.000000 11 C 2.673499 2.385566 2.960934 2.924458 3.736864 12 H 2.714777 2.349730 3.606901 3.254809 4.409134 13 H 2.663939 3.033353 3.617823 3.781975 4.386407 14 C 3.737525 2.927571 2.209206 2.385622 2.672595 15 H 4.383266 3.783339 2.485240 3.035430 2.667064 16 H 4.413595 3.261742 2.474125 2.350651 2.710065 11 12 13 14 15 11 C 0.000000 12 H 1.073777 0.000000 13 H 1.070776 1.810446 0.000000 14 C 1.376073 2.124252 2.124092 0.000000 15 H 2.123974 3.041164 2.445323 1.070787 0.000000 16 H 2.124355 2.441493 3.040893 1.073774 1.810393 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 -1.293654 0.696432 -0.291537 2 1 0 -1.828273 1.204482 -1.072910 3 6 0 -1.292851 -0.698104 -0.290621 4 1 0 -1.827076 -1.207850 -1.071156 5 6 0 -0.429252 1.412712 0.493751 6 1 0 -0.359838 2.478776 0.380845 7 1 0 -0.125153 1.044246 1.452009 8 6 0 -0.427165 -1.412222 0.495255 9 1 0 -0.122749 -1.041772 1.452663 10 1 0 -0.356672 -2.478421 0.384293 11 6 0 1.529788 0.688500 -0.228925 12 1 0 2.038899 1.219295 0.553418 13 1 0 1.424264 1.225136 -1.149493 14 6 0 1.529107 -0.687571 -0.231709 15 1 0 1.421663 -1.220181 -1.154404 16 1 0 2.039100 -1.222191 0.547444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444785 3.6247370 2.3551051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5564070821 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) = -231.603207376 A.U. after 9 cycles Convg = 0.7495D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012519 0.000095441 -0.000020199 2 1 0.000039379 -0.000015105 0.000032376 3 6 -0.000003160 -0.000102267 -0.000017650 4 1 0.000042719 0.000015824 0.000035946 5 6 0.000013554 0.000074549 0.000005414 6 1 -0.000085946 0.000002645 -0.000041100 7 1 0.000015729 -0.000027045 0.000044140 8 6 0.000011722 -0.000070784 -0.000007032 9 1 0.000017646 0.000034291 0.000037072 10 1 -0.000071542 -0.000001838 -0.000066484 11 6 -0.000038886 0.000145343 -0.000078832 12 1 0.000076004 -0.000031991 0.000025422 13 1 0.000002551 -0.000027154 0.000006666 14 6 -0.000084718 -0.000148003 -0.000006656 15 1 0.000003446 0.000040019 0.000014738 16 1 0.000074021 0.000016076 0.000036180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148003 RMS 0.000053447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117742 RMS 0.000017366 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03202 0.00701 0.00881 0.01825 0.01954 Eigenvalues --- 0.02693 0.03061 0.03526 0.03961 0.04518 Eigenvalues --- 0.04736 0.05217 0.05351 0.05594 0.05801 Eigenvalues --- 0.05811 0.06184 0.06797 0.07642 0.08409 Eigenvalues --- 0.09190 0.09328 0.10031 0.12075 0.12868 Eigenvalues --- 0.13144 0.13329 0.16734 0.27497 0.27704 Eigenvalues --- 0.30051 0.30329 0.31028 0.31254 0.31968 Eigenvalues --- 0.32169 0.36671 0.36673 0.37570 0.38851 Eigenvalues --- 0.41099 0.48901 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R21 D28 1 0.33313 0.33253 0.23257 0.22911 -0.18173 D15 R11 R19 D32 D11 1 0.18064 0.16644 0.16639 -0.16332 0.16252 RFO step: Lambda0=4.601720220D-10 Lambda=-2.60193241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096308 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00004 0.00004 2.03048 R2 2.63529 -0.00010 0.00000 -0.00075 -0.00075 2.63454 R3 2.58894 -0.00001 0.00000 -0.00014 -0.00014 2.58880 R4 5.33686 0.00002 0.00000 0.00098 0.00098 5.33784 R5 2.03044 0.00000 0.00000 0.00003 0.00003 2.03048 R6 2.58898 -0.00001 0.00000 -0.00013 -0.00013 2.58885 R7 5.33393 0.00003 0.00000 0.00170 0.00170 5.33563 R8 2.03008 0.00002 0.00000 0.00003 0.00003 2.03011 R9 2.02342 0.00001 0.00000 0.00007 0.00007 2.02349 R10 4.17650 0.00000 0.00000 -0.00056 -0.00056 4.17594 R11 4.67979 -0.00002 0.00000 -0.00442 -0.00442 4.67537 R12 4.69435 0.00000 0.00000 -0.00199 -0.00199 4.69236 R13 5.05218 -0.00004 0.00000 -0.00360 -0.00360 5.04858 R14 4.50807 0.00002 0.00000 -0.00033 -0.00033 4.50774 R15 2.02345 0.00001 0.00000 0.00008 0.00008 2.02353 R16 2.03008 0.00002 0.00000 0.00004 0.00004 2.03013 R17 4.17480 0.00000 0.00000 0.00008 0.00008 4.17487 R18 4.69642 0.00000 0.00000 -0.00231 -0.00231 4.69412 R19 4.67542 -0.00002 0.00000 -0.00326 -0.00326 4.67216 R20 4.50817 0.00001 0.00000 0.00018 0.00018 4.50835 R21 5.05047 -0.00003 0.00000 -0.00305 -0.00306 5.04742 R22 2.02914 0.00000 0.00000 -0.00022 -0.00022 2.02893 R23 2.02347 0.00000 0.00000 -0.00013 -0.00013 2.02334 R24 2.60040 -0.00012 0.00000 -0.00109 -0.00109 2.59931 R25 2.02349 0.00001 0.00000 -0.00014 -0.00014 2.02336 R26 2.02914 0.00000 0.00000 -0.00021 -0.00021 2.02893 A1 2.06417 0.00000 0.00000 0.00050 0.00050 2.06467 A2 2.07552 0.00001 0.00000 -0.00049 -0.00049 2.07503 A3 2.11168 0.00001 0.00000 0.00075 0.00075 2.11243 A4 2.12009 -0.00001 0.00000 0.00006 0.00006 2.12016 A5 1.56740 0.00000 0.00000 0.00002 0.00002 1.56741 A6 2.06423 0.00000 0.00000 0.00045 0.00045 2.06468 A7 2.11997 -0.00001 0.00000 0.00004 0.00004 2.12001 A8 1.56765 0.00000 0.00000 -0.00008 -0.00008 1.56758 A9 2.07554 0.00001 0.00000 -0.00040 -0.00040 2.07514 A10 2.11066 0.00001 0.00000 0.00094 0.00094 2.11160 A11 2.09366 0.00000 0.00000 -0.00017 -0.00017 2.09349 A12 2.10861 0.00001 0.00000 0.00071 0.00071 2.10932 A13 2.21656 0.00002 0.00000 0.00120 0.00120 2.21776 A14 1.62295 0.00002 0.00000 0.00063 0.00063 1.62357 A15 2.00116 -0.00001 0.00000 -0.00009 -0.00009 2.00106 A16 1.58644 -0.00003 0.00000 -0.00170 -0.00170 1.58474 A17 1.52798 -0.00003 0.00000 -0.00209 -0.00209 1.52589 A18 1.23291 0.00000 0.00000 -0.00047 -0.00047 1.23244 A19 1.93275 0.00000 0.00000 0.00018 0.00018 1.93294 A20 0.74719 0.00000 0.00000 0.00053 0.00053 0.74772 A21 2.10854 0.00002 0.00000 0.00063 0.00063 2.10918 A22 2.09386 -0.00001 0.00000 -0.00014 -0.00013 2.09373 A23 1.61984 0.00002 0.00000 0.00126 0.00126 1.62110 A24 2.21671 0.00002 0.00000 0.00105 0.00105 2.21776 A25 2.00101 -0.00001 0.00000 -0.00006 -0.00006 2.00095 A26 1.93401 0.00000 0.00000 0.00005 0.00005 1.93406 A27 1.23573 0.00000 0.00000 -0.00097 -0.00097 1.23477 A28 1.53010 -0.00004 0.00000 -0.00261 -0.00261 1.52749 A29 1.58380 -0.00002 0.00000 -0.00112 -0.00111 1.58268 A30 0.74735 0.00000 0.00000 0.00049 0.00049 0.74784 A31 0.79056 0.00000 0.00000 0.00009 0.00009 0.79065 A32 0.82527 0.00000 0.00000 0.00006 0.00006 0.82533 A33 2.08148 -0.00002 0.00000 -0.00232 -0.00232 2.07916 A34 1.45152 0.00000 0.00000 -0.00067 -0.00067 1.45085 A35 1.57307 0.00000 0.00000 0.00026 0.00026 1.57333 A36 1.90488 0.00000 0.00000 0.00004 0.00004 1.90492 A37 0.72137 0.00001 0.00000 0.00041 0.00041 0.72179 A38 1.40800 -0.00002 0.00000 -0.00194 -0.00194 1.40606 A39 1.36007 -0.00001 0.00000 -0.00122 -0.00122 1.35885 A40 2.30467 0.00001 0.00000 0.00052 0.00052 2.30519 A41 1.30966 -0.00002 0.00000 -0.00231 -0.00231 1.30735 A42 2.05181 0.00000 0.00000 -0.00081 -0.00081 2.05100 A43 1.72157 0.00000 0.00000 0.00022 0.00022 1.72180 A44 2.01017 -0.00001 0.00000 0.00027 0.00027 2.01044 A45 2.08982 0.00001 0.00000 0.00051 0.00051 2.09033 A46 2.09368 0.00001 0.00000 0.00046 0.00045 2.09413 A47 0.82565 0.00000 0.00000 -0.00008 -0.00008 0.82557 A48 0.79101 0.00000 0.00000 0.00000 0.00000 0.79101 A49 1.57507 0.00000 0.00000 -0.00020 -0.00020 1.57487 A50 1.45035 0.00001 0.00000 -0.00044 -0.00044 1.44991 A51 2.08075 -0.00002 0.00000 -0.00218 -0.00218 2.07857 A52 1.90476 0.00000 0.00000 0.00012 0.00012 1.90487 A53 0.72153 0.00001 0.00000 0.00034 0.00034 0.72187 A54 1.71872 0.00001 0.00000 0.00096 0.00096 1.71969 A55 2.05452 -0.00001 0.00000 -0.00150 -0.00150 2.05301 A56 1.31049 -0.00002 0.00000 -0.00251 -0.00251 1.30798 A57 2.30495 0.00001 0.00000 0.00050 0.00050 2.30545 A58 1.36384 -0.00002 0.00000 -0.00211 -0.00211 1.36173 A59 1.40428 -0.00001 0.00000 -0.00110 -0.00110 1.40318 A60 2.09346 0.00001 0.00000 0.00041 0.00041 2.09387 A61 2.08999 0.00000 0.00000 0.00051 0.00051 2.09050 A62 2.01006 -0.00001 0.00000 0.00038 0.00038 2.01044 D1 -0.00027 0.00000 0.00000 0.00020 0.00020 -0.00007 D2 2.90784 0.00000 0.00000 0.00057 0.00057 2.90841 D3 2.19166 0.00001 0.00000 0.00145 0.00145 2.19311 D4 -2.90859 0.00000 0.00000 -0.00008 -0.00008 -2.90867 D5 -0.00049 0.00000 0.00000 0.00029 0.00029 -0.00020 D6 -0.71666 0.00001 0.00000 0.00117 0.00117 -0.71550 D7 -2.19323 -0.00001 0.00000 -0.00089 -0.00089 -2.19412 D8 0.71488 -0.00001 0.00000 -0.00053 -0.00053 0.71436 D9 -0.00129 0.00000 0.00000 0.00035 0.00035 -0.00094 D10 0.09446 -0.00003 0.00000 -0.00305 -0.00305 0.09141 D11 2.79537 -0.00002 0.00000 -0.00190 -0.00190 2.79348 D12 -1.95087 0.00000 0.00000 -0.00134 -0.00134 -1.95221 D13 -1.45695 0.00000 0.00000 -0.00099 -0.00099 -1.45794 D14 3.00131 -0.00003 0.00000 -0.00264 -0.00264 2.99867 D15 -0.58096 -0.00002 0.00000 -0.00149 -0.00149 -0.58245 D16 0.95598 0.00000 0.00000 -0.00093 -0.00093 0.95505 D17 1.44990 0.00000 0.00000 -0.00058 -0.00058 1.44932 D18 1.33853 -0.00001 0.00000 -0.00222 -0.00222 1.33631 D19 2.35762 0.00000 0.00000 -0.00169 -0.00169 2.35593 D20 1.95505 -0.00001 0.00000 -0.00153 -0.00153 1.95352 D21 -0.05352 0.00000 0.00000 -0.00117 -0.00117 -0.05469 D22 -2.15102 0.00000 0.00000 -0.00164 -0.00164 -2.15266 D23 -2.79098 -0.00001 0.00000 -0.00131 -0.00131 -2.79229 D24 -1.77189 0.00000 0.00000 -0.00077 -0.00077 -1.77266 D25 -2.17447 0.00000 0.00000 -0.00062 -0.00062 -2.17508 D26 2.10015 0.00001 0.00000 -0.00025 -0.00025 2.09989 D27 0.00266 0.00000 0.00000 -0.00072 -0.00072 0.00193 D28 0.58048 0.00003 0.00000 0.00160 0.00160 0.58208 D29 -3.00183 0.00003 0.00000 0.00274 0.00274 -2.99909 D30 -1.44975 0.00000 0.00000 0.00045 0.00045 -1.44930 D31 -0.96040 0.00001 0.00000 0.00186 0.00186 -0.95854 D32 -2.79607 0.00003 0.00000 0.00208 0.00208 -2.79399 D33 -0.09519 0.00003 0.00000 0.00322 0.00322 -0.09197 D34 1.45689 0.00000 0.00000 0.00093 0.00093 1.45782 D35 1.94624 0.00001 0.00000 0.00234 0.00234 1.94858 D36 1.77134 0.00001 0.00000 0.00080 0.00080 1.77214 D37 2.79022 0.00001 0.00000 0.00135 0.00135 2.79157 D38 0.00266 0.00000 0.00000 -0.00072 -0.00072 0.00193 D39 -2.09442 -0.00001 0.00000 -0.00119 -0.00119 -2.09561 D40 2.18107 0.00000 0.00000 -0.00110 -0.00110 2.17997 D41 -2.35832 0.00001 0.00000 0.00166 0.00166 -2.35665 D42 -1.33943 0.00002 0.00000 0.00221 0.00221 -1.33722 D43 2.15619 0.00000 0.00000 0.00014 0.00014 2.15633 D44 0.05911 -0.00001 0.00000 -0.00032 -0.00032 0.05878 D45 -1.94859 0.00000 0.00000 -0.00024 -0.00024 -1.94882 D46 -0.00131 0.00000 0.00000 0.00036 0.00036 -0.00095 D47 -0.37869 0.00001 0.00000 0.00104 0.00104 -0.37764 D48 -0.81759 0.00000 0.00000 0.00061 0.00061 -0.81698 D49 -0.33978 0.00001 0.00000 0.00217 0.00217 -0.33761 D50 1.43284 0.00001 0.00000 -0.00029 -0.00029 1.43255 D51 -2.17214 0.00002 0.00000 0.00295 0.00295 -2.16919 D52 0.37355 0.00000 0.00000 0.00028 0.00028 0.37383 D53 -0.00382 0.00000 0.00000 0.00096 0.00096 -0.00286 D54 -0.44272 0.00000 0.00000 0.00053 0.00053 -0.44220 D55 0.03508 0.00001 0.00000 0.00209 0.00209 0.03717 D56 1.80771 0.00000 0.00000 -0.00037 -0.00037 1.80733 D57 -1.79728 0.00002 0.00000 0.00287 0.00287 -1.79441 D58 0.33114 0.00000 0.00000 -0.00001 -0.00001 0.33113 D59 -0.04624 0.00000 0.00000 0.00068 0.00068 -0.04556 D60 -0.48514 0.00000 0.00000 0.00024 0.00024 -0.48490 D61 -0.00733 0.00001 0.00000 0.00181 0.00181 -0.00552 D62 1.76529 0.00000 0.00000 -0.00066 -0.00066 1.76463 D63 -1.83969 0.00001 0.00000 0.00259 0.00259 -1.83711 D64 0.81379 0.00000 0.00000 0.00044 0.00044 0.81422 D65 0.43641 0.00001 0.00000 0.00112 0.00112 0.43753 D66 -0.00249 0.00000 0.00000 0.00069 0.00069 -0.00180 D67 0.47532 0.00001 0.00000 0.00225 0.00225 0.47757 D68 2.24794 0.00001 0.00000 -0.00021 -0.00021 2.24773 D69 -1.35704 0.00002 0.00000 0.00303 0.00303 -1.35401 D70 2.16896 -0.00002 0.00000 -0.00208 -0.00208 2.16688 D71 1.79158 -0.00001 0.00000 -0.00140 -0.00140 1.79019 D72 1.35268 -0.00002 0.00000 -0.00183 -0.00183 1.35085 D73 1.83049 0.00000 0.00000 -0.00027 -0.00027 1.83022 D74 -2.68007 -0.00001 0.00000 -0.00273 -0.00273 -2.68281 D75 -0.00187 0.00000 0.00000 0.00051 0.00051 -0.00136 D76 -1.43565 -0.00001 0.00000 0.00102 0.00102 -1.43463 D77 -1.81303 0.00000 0.00000 0.00170 0.00170 -1.81132 D78 -2.25192 0.00000 0.00000 0.00127 0.00127 -2.25066 D79 -1.77412 0.00001 0.00000 0.00283 0.00283 -1.77129 D80 -0.00149 0.00000 0.00000 0.00037 0.00037 -0.00113 D81 2.67671 0.00001 0.00000 0.00361 0.00361 2.68032 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.005485 0.001800 NO RMS Displacement 0.000963 0.001200 YES Predicted change in Energy=-1.301232D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292980 -0.698065 -0.289473 2 1 0 1.828627 -1.207582 -1.069213 3 6 0 1.294077 0.696074 -0.289019 4 1 0 1.830572 1.205266 -1.068382 5 6 0 0.426041 -1.412942 0.494164 6 1 0 0.353817 -2.478662 0.379605 7 1 0 0.121035 -1.045046 1.452395 8 6 0 0.428007 1.411640 0.495001 9 1 0 0.122089 1.043180 1.452743 10 1 0 0.357465 2.477611 0.381683 11 6 0 -1.531044 -0.686310 -0.230470 12 1 0 -2.039633 -1.217277 0.551936 13 1 0 -1.424356 -1.223084 -1.150742 14 6 0 -1.528846 0.689181 -0.232705 15 1 0 -1.419394 1.222379 -1.154740 16 1 0 -2.036746 1.224467 0.547202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074486 0.000000 3 C 1.394140 2.125642 0.000000 4 H 2.125647 2.412850 1.074482 0.000000 5 C 1.369935 2.110348 2.411392 3.356974 0.000000 6 H 2.121372 2.426887 3.377883 4.224784 1.074290 7 H 2.127899 3.049720 2.727645 3.786917 1.070785 8 C 2.411314 3.356907 1.369963 2.110437 2.824582 9 H 2.727313 3.786617 2.127857 3.049797 2.654014 10 H 3.377952 4.224934 2.121546 2.427261 3.892783 11 C 2.824665 3.501800 3.145747 3.947230 2.209812 12 H 3.476185 4.194240 3.934684 4.844856 2.474099 13 H 2.898508 3.254041 3.437385 4.061801 2.483089 14 C 3.144897 3.945894 2.823493 3.500056 2.961223 15 H 3.434206 4.057298 2.896445 3.251158 3.615166 16 H 3.934874 4.844458 3.474600 4.191257 3.608886 6 7 8 9 10 6 H 0.000000 7 H 1.805635 0.000000 8 C 3.892720 2.654457 0.000000 9 H 3.688996 2.088226 1.070803 0.000000 10 H 4.956275 3.689368 1.074296 1.805593 0.000000 11 C 2.671595 2.385391 2.960673 2.925268 3.735183 12 H 2.710976 2.347121 3.606064 3.254867 4.407637 13 H 2.660891 3.032532 3.616834 3.782272 4.383875 14 C 3.735582 2.927322 2.209248 2.385715 2.670978 15 H 4.381346 3.783026 2.484020 3.034345 2.663349 16 H 4.410901 3.259767 2.472401 2.348071 2.707399 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.070705 1.810445 0.000000 14 C 1.375495 2.123946 2.123787 0.000000 15 H 2.123637 3.041276 2.445471 1.070714 0.000000 16 H 2.124048 2.441750 3.041142 1.073661 1.810452 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 -1.293869 0.696673 -0.290818 2 1 0 -1.829371 1.205557 -1.071070 3 6 0 -1.293528 -0.697466 -0.290218 4 1 0 -1.828830 -1.207293 -1.069987 5 6 0 -0.428338 1.412525 0.493487 6 1 0 -0.357116 2.478307 0.378878 7 1 0 -0.123776 1.045044 1.452018 8 6 0 -0.427394 -1.412057 0.494619 9 1 0 -0.122677 -1.043182 1.452585 10 1 0 -0.355655 -2.477967 0.381474 11 6 0 1.530115 0.687836 -0.229393 12 1 0 2.037485 1.219409 0.553393 13 1 0 1.423663 1.224404 -1.149812 14 6 0 1.529337 -0.687657 -0.231484 15 1 0 1.421225 -1.221063 -1.153557 16 1 0 2.037119 -1.222338 0.548914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465616 3.6246197 2.3550381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5774436005 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) = -231.603207773 A.U. after 10 cycles Convg = 0.2564D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014862 -0.000351639 0.000020473 2 1 -0.000001913 0.000048624 -0.000023455 3 6 0.000012970 0.000345491 0.000042365 4 1 0.000001724 -0.000039843 -0.000015675 5 6 0.000038156 -0.000096948 0.000045064 6 1 0.000022931 -0.000011276 0.000039590 7 1 0.000017041 0.000030551 -0.000015714 8 6 0.000042445 0.000091355 0.000019546 9 1 0.000007517 -0.000024036 -0.000026966 10 1 0.000037248 0.000005757 0.000015799 11 6 0.000064085 -0.000177948 -0.000042829 12 1 -0.000066122 -0.000045127 0.000020386 13 1 -0.000079464 -0.000029232 -0.000056117 14 6 0.000036603 0.000171988 -0.000001909 15 1 -0.000078020 0.000051280 -0.000042767 16 1 -0.000070062 0.000031004 0.000022209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351639 RMS 0.000089337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329314 RMS 0.000037115 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03281 0.00851 0.00966 0.01589 0.01948 Eigenvalues --- 0.02695 0.03093 0.03446 0.03942 0.04521 Eigenvalues --- 0.04733 0.05216 0.05350 0.05590 0.05801 Eigenvalues --- 0.05807 0.06186 0.06775 0.07645 0.08416 Eigenvalues --- 0.09188 0.09310 0.10036 0.12069 0.12867 Eigenvalues --- 0.13155 0.13328 0.16737 0.27494 0.27702 Eigenvalues --- 0.30056 0.30337 0.31031 0.31269 0.31975 Eigenvalues --- 0.32182 0.36671 0.36673 0.37567 0.38849 Eigenvalues --- 0.41104 0.48919 Eigenvectors required to have negative eigenvalues: R17 R10 R13 R21 D28 1 0.33231 0.33105 0.22208 0.22049 -0.17618 D15 D81 D74 R19 D11 1 0.17583 0.16891 -0.16247 0.15727 0.15697 RFO step: Lambda0=4.292333048D-08 Lambda=-1.02301611D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030563 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03046 R2 2.63454 0.00033 0.00000 0.00051 0.00051 2.63505 R3 2.58880 0.00003 0.00000 0.00018 0.00018 2.58898 R4 5.33784 0.00000 0.00000 -0.00024 -0.00024 5.33760 R5 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03046 R6 2.58885 0.00001 0.00000 0.00016 0.00016 2.58901 R7 5.33563 0.00000 0.00000 -0.00038 -0.00038 5.33525 R8 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03011 R9 2.02349 -0.00001 0.00000 -0.00002 -0.00002 2.02347 R10 4.17594 0.00002 0.00000 0.00010 0.00010 4.17604 R11 4.67537 0.00002 0.00000 0.00152 0.00152 4.67690 R12 4.69236 0.00004 0.00000 0.00115 0.00115 4.69351 R13 5.04858 0.00003 0.00000 0.00102 0.00102 5.04960 R14 4.50774 0.00001 0.00000 0.00048 0.00048 4.50822 R15 2.02353 -0.00001 0.00000 -0.00003 -0.00003 2.02350 R16 2.03013 -0.00002 0.00000 -0.00001 -0.00001 2.03012 R17 4.17487 0.00002 0.00000 -0.00007 -0.00007 4.17480 R18 4.69412 0.00003 0.00000 0.00115 0.00115 4.69527 R19 4.67216 0.00003 0.00000 0.00127 0.00127 4.67343 R20 4.50835 0.00000 0.00000 0.00029 0.00029 4.50863 R21 5.04742 0.00003 0.00000 0.00093 0.00093 5.04834 R22 2.02893 0.00006 0.00000 0.00019 0.00019 2.02911 R23 2.02334 0.00004 0.00000 0.00014 0.00014 2.02348 R24 2.59931 0.00030 0.00000 0.00076 0.00076 2.60007 R25 2.02336 0.00004 0.00000 0.00015 0.00015 2.02351 R26 2.02893 0.00005 0.00000 0.00018 0.00018 2.02910 A1 2.06467 -0.00001 0.00000 -0.00030 -0.00030 2.06437 A2 2.07503 0.00000 0.00000 0.00027 0.00027 2.07530 A3 2.11243 0.00001 0.00000 -0.00010 -0.00010 2.11232 A4 2.12016 0.00001 0.00000 0.00002 0.00001 2.12017 A5 1.56741 0.00000 0.00000 0.00001 0.00001 1.56742 A6 2.06468 -0.00001 0.00000 -0.00027 -0.00027 2.06442 A7 2.12001 0.00001 0.00000 0.00005 0.00005 2.12006 A8 1.56758 0.00000 0.00000 0.00004 0.00004 1.56761 A9 2.07514 0.00000 0.00000 0.00020 0.00020 2.07534 A10 2.11160 0.00001 0.00000 -0.00013 -0.00013 2.11147 A11 2.09349 0.00002 0.00000 0.00010 0.00010 2.09359 A12 2.10932 -0.00004 0.00000 -0.00040 -0.00040 2.10892 A13 2.21776 0.00000 0.00000 -0.00034 -0.00034 2.21742 A14 1.62357 -0.00001 0.00000 -0.00008 -0.00008 1.62349 A15 2.00106 0.00002 0.00000 0.00006 0.00006 2.00113 A16 1.58474 0.00000 0.00000 0.00049 0.00049 1.58523 A17 1.52589 0.00001 0.00000 0.00060 0.00060 1.52649 A18 1.23244 0.00000 0.00000 0.00040 0.00040 1.23284 A19 1.93294 0.00000 0.00000 0.00014 0.00014 1.93308 A20 0.74772 0.00001 0.00000 -0.00023 -0.00023 0.74749 A21 2.10918 -0.00003 0.00000 -0.00036 -0.00036 2.10882 A22 2.09373 0.00001 0.00000 0.00004 0.00004 2.09377 A23 1.62110 0.00000 0.00000 -0.00017 -0.00017 1.62093 A24 2.21776 0.00000 0.00000 -0.00028 -0.00028 2.21748 A25 2.00095 0.00002 0.00000 0.00006 0.00006 2.00102 A26 1.93406 0.00000 0.00000 0.00014 0.00014 1.93420 A27 1.23477 0.00000 0.00000 0.00047 0.00047 1.23523 A28 1.52749 0.00001 0.00000 0.00071 0.00071 1.52821 A29 1.58268 0.00001 0.00000 0.00042 0.00042 1.58310 A30 0.74784 0.00001 0.00000 -0.00022 -0.00022 0.74762 A31 0.79065 0.00000 0.00000 0.00001 0.00001 0.79066 A32 0.82533 -0.00001 0.00000 -0.00006 -0.00006 0.82527 A33 2.07916 0.00000 0.00000 0.00083 0.00083 2.07999 A34 1.45085 0.00001 0.00000 0.00057 0.00057 1.45142 A35 1.57333 0.00000 0.00000 -0.00006 -0.00006 1.57326 A36 1.90492 0.00001 0.00000 0.00003 0.00003 1.90495 A37 0.72179 0.00000 0.00000 -0.00012 -0.00012 0.72166 A38 1.40606 -0.00001 0.00000 0.00067 0.00067 1.40674 A39 1.35885 0.00001 0.00000 0.00061 0.00061 1.35946 A40 2.30519 0.00001 0.00000 -0.00011 -0.00011 2.30508 A41 1.30735 0.00001 0.00000 0.00086 0.00086 1.30821 A42 2.05100 0.00000 0.00000 0.00051 0.00051 2.05152 A43 1.72180 0.00000 0.00000 -0.00007 -0.00007 1.72173 A44 2.01044 -0.00002 0.00000 -0.00028 -0.00028 2.01016 A45 2.09033 0.00001 0.00000 -0.00022 -0.00022 2.09012 A46 2.09413 0.00000 0.00000 -0.00009 -0.00009 2.09404 A47 0.82557 -0.00001 0.00000 -0.00003 -0.00003 0.82554 A48 0.79101 0.00000 0.00000 0.00001 0.00001 0.79102 A49 1.57487 0.00000 0.00000 0.00002 0.00002 1.57488 A50 1.44991 0.00001 0.00000 0.00053 0.00053 1.45043 A51 2.07857 0.00000 0.00000 0.00081 0.00081 2.07937 A52 1.90487 0.00001 0.00000 -0.00001 -0.00001 1.90486 A53 0.72187 0.00000 0.00000 -0.00011 -0.00011 0.72176 A54 1.71969 0.00000 0.00000 -0.00024 -0.00024 1.71944 A55 2.05301 0.00000 0.00000 0.00065 0.00065 2.05366 A56 1.30798 0.00001 0.00000 0.00090 0.00090 1.30888 A57 2.30545 0.00000 0.00000 -0.00014 -0.00014 2.30531 A58 1.36173 0.00000 0.00000 0.00077 0.00077 1.36249 A59 1.40318 0.00000 0.00000 0.00053 0.00053 1.40371 A60 2.09387 0.00002 0.00000 -0.00004 -0.00004 2.09383 A61 2.09050 0.00001 0.00000 -0.00023 -0.00023 2.09027 A62 2.01044 -0.00003 0.00000 -0.00032 -0.00032 2.01011 D1 -0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00015 D2 2.90841 0.00000 0.00000 -0.00017 -0.00017 2.90824 D3 2.19311 0.00000 0.00000 -0.00032 -0.00032 2.19279 D4 -2.90867 0.00000 0.00000 -0.00004 -0.00004 -2.90872 D5 -0.00020 0.00000 0.00000 -0.00013 -0.00013 -0.00033 D6 -0.71550 0.00000 0.00000 -0.00028 -0.00028 -0.71578 D7 -2.19412 0.00000 0.00000 0.00015 0.00015 -2.19397 D8 0.71436 0.00000 0.00000 0.00006 0.00006 0.71442 D9 -0.00094 0.00000 0.00000 -0.00009 -0.00009 -0.00103 D10 0.09141 0.00001 0.00000 0.00088 0.00088 0.09229 D11 2.79348 0.00001 0.00000 0.00026 0.00026 2.79374 D12 -1.95221 -0.00001 0.00000 0.00032 0.00032 -1.95189 D13 -1.45794 0.00000 0.00000 0.00023 0.00023 -1.45771 D14 2.99867 0.00001 0.00000 0.00076 0.00076 2.99943 D15 -0.58245 0.00001 0.00000 0.00014 0.00014 -0.58230 D16 0.95505 -0.00001 0.00000 0.00020 0.00020 0.95526 D17 1.44932 0.00000 0.00000 0.00012 0.00012 1.44944 D18 1.33631 0.00002 0.00000 0.00077 0.00077 1.33708 D19 2.35593 0.00002 0.00000 0.00061 0.00061 2.35655 D20 1.95352 0.00000 0.00000 0.00057 0.00057 1.95409 D21 -0.05469 0.00002 0.00000 0.00047 0.00047 -0.05423 D22 -2.15266 0.00002 0.00000 0.00059 0.00059 -2.15207 D23 -2.79229 0.00000 0.00000 0.00036 0.00036 -2.79193 D24 -1.77266 0.00000 0.00000 0.00021 0.00021 -1.77245 D25 -2.17508 -0.00001 0.00000 0.00017 0.00017 -2.17491 D26 2.09989 0.00000 0.00000 0.00007 0.00007 2.09996 D27 0.00193 0.00000 0.00000 0.00019 0.00019 0.00212 D28 0.58208 -0.00001 0.00000 -0.00011 -0.00011 0.58196 D29 -2.99909 -0.00001 0.00000 -0.00077 -0.00077 -2.99986 D30 -1.44930 0.00000 0.00000 -0.00004 -0.00004 -1.44934 D31 -0.95854 0.00002 0.00000 -0.00033 -0.00033 -0.95887 D32 -2.79399 -0.00001 0.00000 -0.00026 -0.00026 -2.79425 D33 -0.09197 -0.00001 0.00000 -0.00091 -0.00091 -0.09289 D34 1.45782 0.00000 0.00000 -0.00019 -0.00019 1.45763 D35 1.94858 0.00002 0.00000 -0.00047 -0.00047 1.94810 D36 1.77214 0.00000 0.00000 -0.00016 -0.00016 1.77198 D37 2.79157 0.00000 0.00000 -0.00030 -0.00030 2.79127 D38 0.00193 0.00000 0.00000 0.00019 0.00019 0.00212 D39 -2.09561 -0.00001 0.00000 0.00026 0.00026 -2.09535 D40 2.17997 0.00001 0.00000 0.00024 0.00024 2.18020 D41 -2.35665 -0.00001 0.00000 -0.00051 -0.00051 -2.35717 D42 -1.33722 -0.00001 0.00000 -0.00066 -0.00066 -1.33788 D43 2.15633 -0.00001 0.00000 -0.00017 -0.00017 2.15616 D44 0.05878 -0.00003 0.00000 -0.00010 -0.00010 0.05869 D45 -1.94882 0.00000 0.00000 -0.00012 -0.00012 -1.94894 D46 -0.00095 0.00000 0.00000 -0.00009 -0.00009 -0.00105 D47 -0.37764 0.00000 0.00000 -0.00025 -0.00025 -0.37789 D48 -0.81698 0.00001 0.00000 -0.00010 -0.00010 -0.81708 D49 -0.33761 0.00000 0.00000 -0.00052 -0.00052 -0.33813 D50 1.43255 0.00001 0.00000 0.00053 0.00053 1.43308 D51 -2.16919 0.00000 0.00000 -0.00099 -0.00099 -2.17019 D52 0.37383 0.00000 0.00000 -0.00006 -0.00006 0.37377 D53 -0.00286 0.00000 0.00000 -0.00021 -0.00021 -0.00307 D54 -0.44220 0.00001 0.00000 -0.00006 -0.00006 -0.44226 D55 0.03717 0.00000 0.00000 -0.00049 -0.00048 0.03669 D56 1.80733 0.00002 0.00000 0.00056 0.00056 1.80790 D57 -1.79441 0.00000 0.00000 -0.00096 -0.00096 -1.79537 D58 0.33113 0.00001 0.00000 0.00005 0.00005 0.33118 D59 -0.04556 0.00001 0.00000 -0.00011 -0.00011 -0.04567 D60 -0.48490 0.00001 0.00000 0.00004 0.00004 -0.48486 D61 -0.00552 0.00001 0.00000 -0.00038 -0.00038 -0.00591 D62 1.76463 0.00002 0.00000 0.00067 0.00067 1.76530 D63 -1.83711 0.00000 0.00000 -0.00086 -0.00086 -1.83796 D64 0.81422 -0.00001 0.00000 -0.00016 -0.00016 0.81407 D65 0.43753 0.00000 0.00000 -0.00031 -0.00031 0.43722 D66 -0.00180 0.00000 0.00000 -0.00016 -0.00016 -0.00197 D67 0.47757 -0.00001 0.00000 -0.00059 -0.00059 0.47698 D68 2.24773 0.00001 0.00000 0.00046 0.00046 2.24819 D69 -1.35401 -0.00001 0.00000 -0.00106 -0.00106 -1.35507 D70 2.16688 0.00000 0.00000 0.00079 0.00079 2.16766 D71 1.79019 0.00000 0.00000 0.00063 0.00063 1.79081 D72 1.35085 0.00001 0.00000 0.00078 0.00078 1.35163 D73 1.83022 0.00000 0.00000 0.00036 0.00036 1.83058 D74 -2.68281 0.00002 0.00000 0.00141 0.00141 -2.68140 D75 -0.00136 0.00000 0.00000 -0.00012 -0.00012 -0.00148 D76 -1.43463 -0.00002 0.00000 -0.00072 -0.00072 -1.43535 D77 -1.81132 -0.00001 0.00000 -0.00088 -0.00088 -1.81220 D78 -2.25066 -0.00001 0.00000 -0.00073 -0.00073 -2.25139 D79 -1.77129 -0.00001 0.00000 -0.00115 -0.00115 -1.77244 D80 -0.00113 0.00000 0.00000 -0.00010 -0.00010 -0.00123 D81 2.68032 -0.00002 0.00000 -0.00163 -0.00163 2.67869 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-4.900346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3941 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.3699 -DE/DX = 0.0 ! ! R4 R(1,11) 2.8247 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R6 R(3,8) 1.37 -DE/DX = 0.0 ! ! R7 R(3,14) 2.8235 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R10 R(5,11) 2.2098 -DE/DX = 0.0 ! ! R11 R(5,12) 2.4741 -DE/DX = 0.0 ! ! R12 R(5,13) 2.4831 -DE/DX = 0.0 ! ! R13 R(6,11) 2.6716 -DE/DX = 0.0 ! ! R14 R(7,11) 2.3854 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R17 R(8,14) 2.2092 -DE/DX = 0.0 ! ! R18 R(8,15) 2.484 -DE/DX = 0.0 ! ! R19 R(8,16) 2.4724 -DE/DX = 0.0 ! ! R20 R(9,14) 2.3857 -DE/DX = 0.0 ! ! R21 R(10,14) 2.671 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0737 -DE/DX = 0.0001 ! ! R23 R(11,13) 1.0707 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3755 -DE/DX = 0.0003 ! ! R25 R(14,15) 1.0707 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2969 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.8904 -DE/DX = 0.0 ! ! A3 A(2,1,11) 121.0331 -DE/DX = 0.0 ! ! A4 A(3,1,5) 121.4762 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.8062 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.2977 -DE/DX = 0.0 ! ! A7 A(1,3,8) 121.4674 -DE/DX = 0.0 ! ! A8 A(1,3,14) 89.8154 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.8967 -DE/DX = 0.0 ! ! A10 A(4,3,14) 120.986 -DE/DX = 0.0 ! ! A11 A(1,5,6) 119.9481 -DE/DX = 0.0 ! ! A12 A(1,5,7) 120.8549 -DE/DX = 0.0 ! ! A13 A(1,5,12) 127.0682 -DE/DX = 0.0 ! ! A14 A(1,5,13) 93.0239 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.6524 -DE/DX = 0.0 ! ! A16 A(6,5,12) 90.799 -DE/DX = 0.0 ! ! A17 A(6,5,13) 87.4272 -DE/DX = 0.0 ! ! A18 A(7,5,12) 70.6134 -DE/DX = 0.0 ! ! A19 A(7,5,13) 110.7491 -DE/DX = 0.0 ! ! A20 A(12,5,13) 42.8413 -DE/DX = 0.0 ! ! A21 A(3,8,9) 120.8469 -DE/DX = 0.0 ! ! A22 A(3,8,10) 119.9618 -DE/DX = 0.0 ! ! A23 A(3,8,15) 92.8823 -DE/DX = 0.0 ! ! A24 A(3,8,16) 127.0685 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.6463 -DE/DX = 0.0 ! ! A26 A(9,8,15) 110.8136 -DE/DX = 0.0 ! ! A27 A(9,8,16) 70.7469 -DE/DX = 0.0 ! ! A28 A(10,8,15) 87.519 -DE/DX = 0.0 ! ! A29 A(10,8,16) 90.6809 -DE/DX = 0.0 ! ! A30 A(15,8,16) 42.8481 -DE/DX = 0.0 ! ! A31 A(1,11,6) 45.3011 -DE/DX = 0.0 ! ! A32 A(1,11,7) 47.2879 -DE/DX = 0.0 ! ! A33 A(1,11,12) 119.1273 -DE/DX = 0.0 ! ! A34 A(1,11,13) 83.1275 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.145 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.1436 -DE/DX = 0.0 ! ! A37 A(6,11,7) 41.3553 -DE/DX = 0.0 ! ! A38 A(6,11,12) 80.5614 -DE/DX = 0.0 ! ! A39 A(6,11,13) 77.8563 -DE/DX = 0.0 ! ! A40 A(6,11,14) 132.0774 -DE/DX = 0.0 ! ! A41 A(7,11,12) 74.9057 -DE/DX = 0.0 ! ! A42 A(7,11,13) 117.5138 -DE/DX = 0.0 ! ! A43 A(7,11,14) 98.6517 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.1897 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.7673 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.9849 -DE/DX = 0.0 ! ! A47 A(3,14,9) 47.3015 -DE/DX = 0.0 ! ! A48 A(3,14,10) 45.3214 -DE/DX = 0.0 ! ! A49 A(3,14,11) 90.2333 -DE/DX = 0.0 ! ! A50 A(3,14,15) 83.0736 -DE/DX = 0.0 ! ! A51 A(3,14,16) 119.0931 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.1411 -DE/DX = 0.0 ! ! A53 A(9,14,10) 41.3599 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.5308 -DE/DX = 0.0 ! ! A55 A(9,14,15) 117.6289 -DE/DX = 0.0 ! ! A56 A(9,14,16) 74.9416 -DE/DX = 0.0 ! ! A57 A(10,14,11) 132.0927 -DE/DX = 0.0 ! ! A58 A(10,14,15) 78.0212 -DE/DX = 0.0 ! ! A59 A(10,14,16) 80.3963 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9699 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.7769 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.1895 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0039 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 166.6394 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 125.6559 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -166.6547 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) -0.0114 -DE/DX = 0.0 ! ! D6 D(5,1,3,14) -40.9949 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) -125.7138 -DE/DX = 0.0 ! ! D8 D(11,1,3,8) 40.9295 -DE/DX = 0.0 ! ! D9 D(11,1,3,14) -0.0539 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 5.2375 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 160.0544 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -111.8533 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) -83.5338 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 171.8112 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -33.3719 -DE/DX = 0.0 ! ! D16 D(3,1,5,12) 54.7205 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) 83.0399 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) 76.5649 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) 134.9851 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) 111.9282 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) -3.1338 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) -123.3381 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) -159.9863 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) -101.5661 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -124.623 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) 120.315 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 0.1107 -DE/DX = 0.0 ! ! D28 D(1,3,8,9) 33.3505 -DE/DX = 0.0 ! ! D29 D(1,3,8,10) -171.8352 -DE/DX = 0.0 ! ! D30 D(1,3,8,15) -83.0389 -DE/DX = 0.0 ! ! D31 D(1,3,8,16) -54.9202 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -160.0839 -DE/DX = 0.0 ! ! D33 D(4,3,8,10) -5.2697 -DE/DX = 0.0 ! ! D34 D(4,3,8,15) 83.5267 -DE/DX = 0.0 ! ! D35 D(4,3,8,16) 111.6454 -DE/DX = 0.0 ! ! D36 D(1,3,14,9) 101.5359 -DE/DX = 0.0 ! ! D37 D(1,3,14,10) 159.9453 -DE/DX = 0.0 ! ! D38 D(1,3,14,11) 0.1108 -DE/DX = 0.0 ! ! D39 D(1,3,14,15) -120.0698 -DE/DX = 0.0 ! ! D40 D(1,3,14,16) 124.9028 -DE/DX = 0.0 ! ! D41 D(4,3,14,9) -135.0262 -DE/DX = 0.0 ! ! D42 D(4,3,14,10) -76.6168 -DE/DX = 0.0 ! ! D43 D(4,3,14,11) 123.5487 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) 3.3681 -DE/DX = 0.0 ! ! D45 D(4,3,14,16) -111.6593 -DE/DX = 0.0 ! ! D46 D(1,11,14,3) -0.0547 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -21.6374 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) -46.8095 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -19.3436 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) 82.0791 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) -124.2855 -DE/DX = 0.0 ! ! D52 D(5,11,14,3) 21.4188 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) -0.1639 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -25.336 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 2.1299 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) 103.5526 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) -102.812 -DE/DX = 0.0 ! ! D58 D(6,11,14,3) 18.9724 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) -2.6104 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -27.7824 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) -0.3166 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) 101.1061 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) -105.2585 -DE/DX = 0.0 ! ! D64 D(7,11,14,3) 46.6516 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) 25.0688 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) -0.1032 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) 27.3627 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) 128.7853 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) -77.5793 -DE/DX = 0.0 ! ! D70 D(12,11,14,3) 124.1528 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) 102.5701 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) 77.398 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) 104.8639 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -153.7134 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.078 -DE/DX = 0.0 ! ! D76 D(13,11,14,3) -82.1983 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) -103.781 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) -128.9531 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) -101.4872 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0645 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) 153.5709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292980 -0.698065 -0.289473 2 1 0 1.828627 -1.207582 -1.069213 3 6 0 1.294077 0.696074 -0.289019 4 1 0 1.830572 1.205266 -1.068382 5 6 0 0.426041 -1.412942 0.494164 6 1 0 0.353817 -2.478662 0.379605 7 1 0 0.121035 -1.045046 1.452395 8 6 0 0.428007 1.411640 0.495001 9 1 0 0.122089 1.043180 1.452743 10 1 0 0.357465 2.477611 0.381683 11 6 0 -1.531044 -0.686310 -0.230470 12 1 0 -2.039633 -1.217277 0.551936 13 1 0 -1.424356 -1.223084 -1.150742 14 6 0 -1.528846 0.689181 -0.232705 15 1 0 -1.419394 1.222379 -1.154740 16 1 0 -2.036746 1.224467 0.547202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074486 0.000000 3 C 1.394140 2.125642 0.000000 4 H 2.125647 2.412850 1.074482 0.000000 5 C 1.369935 2.110348 2.411392 3.356974 0.000000 6 H 2.121372 2.426887 3.377883 4.224784 1.074290 7 H 2.127899 3.049720 2.727645 3.786917 1.070785 8 C 2.411314 3.356907 1.369963 2.110437 2.824582 9 H 2.727313 3.786617 2.127857 3.049797 2.654014 10 H 3.377952 4.224934 2.121546 2.427261 3.892783 11 C 2.824665 3.501800 3.145747 3.947230 2.209812 12 H 3.476185 4.194240 3.934684 4.844856 2.474099 13 H 2.898508 3.254041 3.437385 4.061801 2.483089 14 C 3.144897 3.945894 2.823493 3.500056 2.961223 15 H 3.434206 4.057298 2.896445 3.251158 3.615166 16 H 3.934874 4.844458 3.474600 4.191257 3.608886 6 7 8 9 10 6 H 0.000000 7 H 1.805635 0.000000 8 C 3.892720 2.654457 0.000000 9 H 3.688996 2.088226 1.070803 0.000000 10 H 4.956275 3.689368 1.074296 1.805593 0.000000 11 C 2.671595 2.385391 2.960673 2.925268 3.735183 12 H 2.710976 2.347121 3.606064 3.254867 4.407637 13 H 2.660891 3.032532 3.616834 3.782272 4.383875 14 C 3.735582 2.927322 2.209248 2.385715 2.670978 15 H 4.381346 3.783026 2.484020 3.034345 2.663349 16 H 4.410901 3.259767 2.472401 2.348071 2.707399 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.070705 1.810445 0.000000 14 C 1.375495 2.123946 2.123787 0.000000 15 H 2.123637 3.041276 2.445471 1.070714 0.000000 16 H 2.124048 2.441750 3.041142 1.073661 1.810452 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 -1.293869 0.696673 -0.290818 2 1 0 -1.829371 1.205557 -1.071070 3 6 0 -1.293528 -0.697466 -0.290218 4 1 0 -1.828830 -1.207293 -1.069987 5 6 0 -0.428338 1.412525 0.493487 6 1 0 -0.357116 2.478307 0.378878 7 1 0 -0.123776 1.045044 1.452018 8 6 0 -0.427394 -1.412057 0.494619 9 1 0 -0.122677 -1.043182 1.452585 10 1 0 -0.355655 -2.477967 0.381474 11 6 0 1.530115 0.687836 -0.229393 12 1 0 2.037485 1.219409 0.553393 13 1 0 1.423663 1.224404 -1.149812 14 6 0 1.529337 -0.687657 -0.231484 15 1 0 1.421225 -1.221063 -1.153557 16 1 0 2.037119 -1.222338 0.548914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465616 3.6246197 2.3550381 ********************************************************************** 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 -- -11.17185 -11.17137 -11.16228 -11.16204 -11.15591 Alpha occ. eigenvalues -- -11.15551 -1.09761 -1.01501 -0.97894 -0.84878 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67584 -0.63978 -0.59525 Alpha occ. eigenvalues -- -0.56728 -0.56495 -0.51453 -0.50045 -0.48111 Alpha occ. eigenvalues -- -0.47759 -0.30284 -0.30097 Alpha virt. eigenvalues -- 0.14237 0.17308 0.26623 0.28090 0.31650 Alpha virt. eigenvalues -- 0.32853 0.33403 0.33551 0.35653 0.39614 Alpha virt. eigenvalues -- 0.39627 0.43800 0.44673 0.49572 0.53410 Alpha virt. eigenvalues -- 0.60237 0.66379 0.83940 0.88197 0.92829 Alpha virt. eigenvalues -- 0.97458 1.00376 1.00712 1.02742 1.06610 Alpha virt. eigenvalues -- 1.08569 1.08645 1.10675 1.12703 1.18702 Alpha virt. eigenvalues -- 1.20795 1.30188 1.32020 1.32459 1.33324 Alpha virt. eigenvalues -- 1.37304 1.38083 1.39960 1.42624 1.44088 Alpha virt. eigenvalues -- 1.47254 1.52619 1.57277 1.63140 1.67552 Alpha virt. eigenvalues -- 1.78641 1.88031 1.92921 2.21318 2.29928 Alpha virt. eigenvalues -- 2.77322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237829 0.406107 0.426521 -0.038887 0.465059 -0.046146 2 H 0.406107 0.451153 -0.038896 -0.001635 -0.039024 -0.002551 3 C 0.426521 -0.038896 5.237855 0.406101 -0.102022 0.003352 4 H -0.038887 -0.001635 0.406101 0.451128 0.002420 -0.000044 5 C 0.465059 -0.039024 -0.102022 0.002420 5.308183 0.391044 6 H -0.046146 -0.002551 0.003352 -0.000044 0.391044 0.470381 7 H -0.053602 0.001903 0.000367 0.000042 0.400324 -0.024174 8 C -0.102043 0.002420 0.465024 -0.039016 -0.029735 0.000195 9 H 0.000365 0.000042 -0.053610 0.001903 -0.000046 -0.000035 10 H 0.003352 -0.000044 -0.046119 -0.002548 0.000195 -0.000001 11 C -0.028642 0.000679 -0.023470 -0.000029 0.056882 -0.005134 12 H 0.000494 -0.000006 0.000116 0.000001 -0.010737 -0.000034 13 H -0.003446 0.000067 0.000717 0.000006 -0.010094 -0.000226 14 C -0.023516 -0.000030 -0.028743 0.000679 -0.016145 0.000409 15 H 0.000724 0.000006 -0.003447 0.000068 0.000841 -0.000011 16 H 0.000116 0.000001 0.000489 -0.000007 0.001091 -0.000009 7 8 9 10 11 12 1 C -0.053602 -0.102043 0.000365 0.003352 -0.028642 0.000494 2 H 0.001903 0.002420 0.000042 -0.000044 0.000679 -0.000006 3 C 0.000367 0.465024 -0.053610 -0.046119 -0.023470 0.000116 4 H 0.000042 -0.039016 0.001903 -0.002548 -0.000029 0.000001 5 C 0.400324 -0.029735 -0.000046 0.000195 0.056882 -0.010737 6 H -0.024174 0.000195 -0.000035 -0.000001 -0.005134 -0.000034 7 H 0.464783 -0.000048 0.004260 -0.000035 -0.018134 -0.001610 8 C -0.000048 5.308362 0.400329 0.391021 -0.016188 0.001089 9 H 0.004260 0.400329 0.464834 -0.024180 -0.004691 0.000162 10 H -0.000035 0.391021 -0.024180 0.470353 0.000410 -0.000009 11 C -0.018134 -0.016188 -0.004691 0.000410 5.343669 0.392450 12 H -0.001610 0.001089 0.000162 -0.000009 0.392450 0.478541 13 H 0.000590 0.000844 0.000012 -0.000011 0.396698 -0.024546 14 C -0.004668 0.056912 -0.018152 -0.005143 0.439622 -0.049527 15 H 0.000012 -0.010080 0.000594 -0.000224 -0.046192 0.002166 16 H 0.000159 -0.010804 -0.001617 -0.000036 -0.049493 -0.002411 13 14 15 16 1 C -0.003446 -0.023516 0.000724 0.000116 2 H 0.000067 -0.000030 0.000006 0.000001 3 C 0.000717 -0.028743 -0.003447 0.000489 4 H 0.000006 0.000679 0.000068 -0.000007 5 C -0.010094 -0.016145 0.000841 0.001091 6 H -0.000226 0.000409 -0.000011 -0.000009 7 H 0.000590 -0.004668 0.000012 0.000159 8 C 0.000844 0.056912 -0.010080 -0.010804 9 H 0.000012 -0.018152 0.000594 -0.001617 10 H -0.000011 -0.005143 -0.000224 -0.000036 11 C 0.396698 0.439622 -0.046192 -0.049493 12 H -0.024546 -0.049527 0.002166 -0.002411 13 H 0.461583 -0.046174 -0.002517 0.002161 14 C -0.046174 5.343663 0.396664 0.392457 15 H -0.002517 0.396664 0.461660 -0.024534 16 H 0.002161 0.392457 -0.024534 0.478408 Mulliken atomic charges: 1 1 C -0.244285 2 H 0.219808 3 C -0.244236 4 H 0.219819 5 C -0.418237 6 H 0.212983 7 H 0.229831 8 C -0.418284 9 H 0.229831 10 H 0.213017 11 C -0.438438 12 H 0.213863 13 H 0.224337 14 C -0.438309 15 H 0.224270 16 H 0.214028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024476 3 C -0.024417 5 C 0.024578 8 C 0.024564 11 C -0.000238 14 C -0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 597.1299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -0.0012 Z= 0.0645 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4447 YY= -35.8786 ZZ= -37.4488 XY= -0.0012 XZ= 3.1366 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8540 YY= 2.7121 ZZ= 1.1419 XY= -0.0012 XZ= 3.1366 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5729 YYY= -0.0028 ZZZ= 0.4269 XYY= 1.5894 XXY= -0.0069 XXZ= -2.4811 XZZ= 1.1419 YZZ= 0.0023 YYZ= -1.1622 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1157 YYYY= -301.8157 ZZZZ= -99.5376 XXXY= -0.0083 XXXZ= 20.6400 YYYX= -0.0072 YYYZ= -0.0291 ZZZX= 4.3755 ZZZY= 0.0136 XXYY= -119.1736 XXZZ= -80.2055 YYZZ= -69.6564 XXYZ= -0.0037 YYXZ= 5.5105 ZZXY= 0.0049 N-N= 2.275774436005D+02 E-N=-9.934575838127D+02 KE= 2.311872114315D+02 1|1|UNPC-CHWS-282|FTS|RHF|3-21G|C6H10|AM5310|30-Nov-2012|0||# opt=(ts, modredundant) freq hf/3-21g||Title Card Required||0,1|C,1.2929804577,- 0.6980652109,-0.2894729242|H,1.828626999,-1.2075823872,-1.0692130089|C ,1.2940767963,0.6960741397,-0.2890191706|H,1.8305721296,1.2052664624,- 1.0683820573|C,0.4260405313,-1.4129418541,0.4941641942|H,0.353817149,- 2.4786618866,0.3796054393|H,0.1210353208,-1.0450459733,1.4523946283|C, 0.428007327,1.4116398197,0.4950007819|H,0.1220888035,1.0431795399,1.45 27432765|H,0.3574645718,2.477611073,0.3816828848|C,-1.5310439601,-0.68 63102423,-0.2304703699|H,-2.0396328143,-1.2172772372,0.5519357215|H,-1 .4243560412,-1.223084446,-1.1507421238|C,-1.5288460096,0.6891808911,-0 .2327048716|H,-1.4193941593,1.2223786627,-1.1547398658|H,-2.0367460716 ,1.2244669491,0.5472022755||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6032078|RMSD=2.564e-009|RMSF=8.934e-005|Dipole=-0.2248121,0.0006893,0 .0251765|Quadrupole=-2.8613563,2.0163862,0.8449701,0.0039012,-2.335196 3,0.003119|PG=C01 [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 12:57:28 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rd year labs\computational\module 3\week 4\transition state\trial_d.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2929804577,-0.6980652109,-0.2894729242 H,0,1.828626999,-1.2075823872,-1.0692130089 C,0,1.2940767963,0.6960741397,-0.2890191706 H,0,1.8305721296,1.2052664624,-1.0683820573 C,0,0.4260405313,-1.4129418541,0.4941641942 H,0,0.353817149,-2.4786618866,0.3796054393 H,0,0.1210353208,-1.0450459733,1.4523946283 C,0,0.428007327,1.4116398197,0.4950007819 H,0,0.1220888035,1.0431795399,1.4527432765 H,0,0.3574645718,2.477611073,0.3816828848 C,0,-1.5310439601,-0.6863102423,-0.2304703699 H,0,-2.0396328143,-1.2172772372,0.5519357215 H,0,-1.4243560412,-1.223084446,-1.1507421238 C,0,-1.5288460096,0.6891808911,-0.2327048716 H,0,-1.4193941593,1.2223786627,-1.1547398658 H,0,-2.0367460716,1.2244669491,0.5472022755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3941 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3699 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.8247 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.37 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.8235 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2098 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.4741 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4831 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.6716 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.3854 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.2092 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.484 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.4724 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.3857 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.671 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0707 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3755 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0707 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2969 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.8904 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 121.0331 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 121.4762 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 89.8062 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.2977 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 121.4674 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 89.8154 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.8967 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 120.986 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 119.9481 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 120.8549 calculate D2E/DX2 analytically ! ! A13 A(1,5,12) 127.0682 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 93.0239 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 114.6524 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 90.799 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 87.4272 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 70.6134 calculate D2E/DX2 analytically ! ! A19 A(7,5,13) 110.7491 calculate D2E/DX2 analytically ! ! A20 A(12,5,13) 42.8413 calculate D2E/DX2 analytically ! ! A21 A(3,8,9) 120.8469 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 119.9618 calculate D2E/DX2 analytically ! ! A23 A(3,8,15) 92.8823 calculate D2E/DX2 analytically ! ! A24 A(3,8,16) 127.0685 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.6463 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 110.8136 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 70.7469 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 87.519 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 90.6809 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 42.8481 calculate D2E/DX2 analytically ! ! A31 A(1,11,6) 45.3011 calculate D2E/DX2 analytically ! ! A32 A(1,11,7) 47.2879 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 119.1273 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 83.1275 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.145 calculate D2E/DX2 analytically ! ! A36 A(5,11,14) 109.1436 calculate D2E/DX2 analytically ! ! A37 A(6,11,7) 41.3553 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 80.5614 calculate D2E/DX2 analytically ! ! A39 A(6,11,13) 77.8563 calculate D2E/DX2 analytically ! ! A40 A(6,11,14) 132.0774 calculate D2E/DX2 analytically ! ! A41 A(7,11,12) 74.9057 calculate D2E/DX2 analytically ! ! A42 A(7,11,13) 117.5138 calculate D2E/DX2 analytically ! ! A43 A(7,11,14) 98.6517 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.1897 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.7673 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.9849 calculate D2E/DX2 analytically ! ! A47 A(3,14,9) 47.3015 calculate D2E/DX2 analytically ! ! A48 A(3,14,10) 45.3214 calculate D2E/DX2 analytically ! ! A49 A(3,14,11) 90.2333 calculate D2E/DX2 analytically ! ! A50 A(3,14,15) 83.0736 calculate D2E/DX2 analytically ! ! A51 A(3,14,16) 119.0931 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.1411 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 41.3599 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.5308 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 117.6289 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 74.9416 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 132.0927 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 78.0212 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 80.3963 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9699 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.7769 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.1895 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0039 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 166.6394 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 125.6559 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -166.6547 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,8) -0.0114 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,14) -40.9949 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) -125.7138 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,8) 40.9295 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,14) -0.0539 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 5.2375 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 160.0544 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) -111.8533 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,13) -83.5338 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,6) 171.8112 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,7) -33.3719 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,12) 54.7205 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,13) 83.0399 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,6) 76.5649 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,7) 134.9851 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) 111.9282 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) -3.1338 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) -123.3381 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,6) -159.9863 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,7) -101.5661 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) -124.623 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) 120.315 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) 0.1107 calculate D2E/DX2 analytically ! ! D28 D(1,3,8,9) 33.3505 calculate D2E/DX2 analytically ! ! D29 D(1,3,8,10) -171.8352 calculate D2E/DX2 analytically ! ! D30 D(1,3,8,15) -83.0389 calculate D2E/DX2 analytically ! ! D31 D(1,3,8,16) -54.9202 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) -160.0839 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,10) -5.2697 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,15) 83.5267 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,16) 111.6454 calculate D2E/DX2 analytically ! ! D36 D(1,3,14,9) 101.5359 calculate D2E/DX2 analytically ! ! D37 D(1,3,14,10) 159.9453 calculate D2E/DX2 analytically ! ! D38 D(1,3,14,11) 0.1108 calculate D2E/DX2 analytically ! ! D39 D(1,3,14,15) -120.0698 calculate D2E/DX2 analytically ! ! D40 D(1,3,14,16) 124.9028 calculate D2E/DX2 analytically ! ! D41 D(4,3,14,9) -135.0262 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,10) -76.6168 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,11) 123.5487 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,15) 3.3681 calculate D2E/DX2 analytically ! ! D45 D(4,3,14,16) -111.6593 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,3) -0.0547 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) -21.6374 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) -46.8095 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -19.3436 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) 82.0791 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) -124.2855 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,3) 21.4188 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,8) -0.1639 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,9) -25.336 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,10) 2.1299 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,15) 103.5526 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,16) -102.812 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,3) 18.9724 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,8) -2.6104 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,9) -27.7824 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,10) -0.3166 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,15) 101.1061 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,16) -105.2585 calculate D2E/DX2 analytically ! ! D64 D(7,11,14,3) 46.6516 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,8) 25.0688 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,9) -0.1032 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,10) 27.3627 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,15) 128.7853 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,16) -77.5793 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,3) 124.1528 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) 102.5701 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) 77.398 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) 104.8639 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) -153.7134 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.078 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,3) -82.1983 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) -103.781 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) -128.9531 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) -101.4872 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0645 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) 153.5709 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 1.292980 -0.698065 -0.289473 2 1 0 1.828627 -1.207582 -1.069213 3 6 0 1.294077 0.696074 -0.289019 4 1 0 1.830572 1.205266 -1.068382 5 6 0 0.426041 -1.412942 0.494164 6 1 0 0.353817 -2.478662 0.379605 7 1 0 0.121035 -1.045046 1.452395 8 6 0 0.428007 1.411640 0.495001 9 1 0 0.122089 1.043180 1.452743 10 1 0 0.357465 2.477611 0.381683 11 6 0 -1.531044 -0.686310 -0.230470 12 1 0 -2.039633 -1.217277 0.551936 13 1 0 -1.424356 -1.223084 -1.150742 14 6 0 -1.528846 0.689181 -0.232705 15 1 0 -1.419394 1.222379 -1.154740 16 1 0 -2.036746 1.224467 0.547202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074486 0.000000 3 C 1.394140 2.125642 0.000000 4 H 2.125647 2.412850 1.074482 0.000000 5 C 1.369935 2.110348 2.411392 3.356974 0.000000 6 H 2.121372 2.426887 3.377883 4.224784 1.074290 7 H 2.127899 3.049720 2.727645 3.786917 1.070785 8 C 2.411314 3.356907 1.369963 2.110437 2.824582 9 H 2.727313 3.786617 2.127857 3.049797 2.654014 10 H 3.377952 4.224934 2.121546 2.427261 3.892783 11 C 2.824665 3.501800 3.145747 3.947230 2.209812 12 H 3.476185 4.194240 3.934684 4.844856 2.474099 13 H 2.898508 3.254041 3.437385 4.061801 2.483089 14 C 3.144897 3.945894 2.823493 3.500056 2.961223 15 H 3.434206 4.057298 2.896445 3.251158 3.615166 16 H 3.934874 4.844458 3.474600 4.191257 3.608886 6 7 8 9 10 6 H 0.000000 7 H 1.805635 0.000000 8 C 3.892720 2.654457 0.000000 9 H 3.688996 2.088226 1.070803 0.000000 10 H 4.956275 3.689368 1.074296 1.805593 0.000000 11 C 2.671595 2.385391 2.960673 2.925268 3.735183 12 H 2.710976 2.347121 3.606064 3.254867 4.407637 13 H 2.660891 3.032532 3.616834 3.782272 4.383875 14 C 3.735582 2.927322 2.209248 2.385715 2.670978 15 H 4.381346 3.783026 2.484020 3.034345 2.663349 16 H 4.410901 3.259767 2.472401 2.348071 2.707399 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.070705 1.810445 0.000000 14 C 1.375495 2.123946 2.123787 0.000000 15 H 2.123637 3.041276 2.445471 1.070714 0.000000 16 H 2.124048 2.441750 3.041142 1.073661 1.810452 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 -1.293869 0.696673 -0.290818 2 1 0 -1.829371 1.205557 -1.071070 3 6 0 -1.293528 -0.697466 -0.290218 4 1 0 -1.828830 -1.207293 -1.069987 5 6 0 -0.428338 1.412525 0.493487 6 1 0 -0.357116 2.478307 0.378878 7 1 0 -0.123776 1.045044 1.452018 8 6 0 -0.427394 -1.412057 0.494619 9 1 0 -0.122677 -1.043182 1.452585 10 1 0 -0.355655 -2.477967 0.381474 11 6 0 1.530115 0.687836 -0.229393 12 1 0 2.037485 1.219409 0.553393 13 1 0 1.423663 1.224404 -1.149812 14 6 0 1.529337 -0.687657 -0.231484 15 1 0 1.421225 -1.221063 -1.153557 16 1 0 2.037119 -1.222338 0.548914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465616 3.6246197 2.3550381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5774436005 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: H:\3rd year labs\computational\module 3\week 4\transition state\trial_d.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) = -231.603207773 A.U. after 1 cycles Convg = 0.9275D-09 -V/T = 2.0018 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= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.51D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.34D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-03 3.09D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-04 5.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.14D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.22D-09 1.14D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.85D-11 2.55D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.17D-12 2.05D-07. Inverted reduced A of dimension 32 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= 6.68D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-03 1.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.20D-10 4.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.68D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.66 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 -- -11.17185 -11.17137 -11.16228 -11.16204 -11.15591 Alpha occ. eigenvalues -- -11.15551 -1.09761 -1.01501 -0.97894 -0.84878 Alpha occ. eigenvalues -- -0.79318 -0.71238 -0.67584 -0.63978 -0.59525 Alpha occ. eigenvalues -- -0.56728 -0.56495 -0.51453 -0.50045 -0.48111 Alpha occ. eigenvalues -- -0.47759 -0.30284 -0.30097 Alpha virt. eigenvalues -- 0.14237 0.17308 0.26623 0.28090 0.31650 Alpha virt. eigenvalues -- 0.32853 0.33403 0.33551 0.35653 0.39614 Alpha virt. eigenvalues -- 0.39627 0.43800 0.44673 0.49572 0.53410 Alpha virt. eigenvalues -- 0.60237 0.66379 0.83940 0.88197 0.92829 Alpha virt. eigenvalues -- 0.97458 1.00376 1.00712 1.02742 1.06610 Alpha virt. eigenvalues -- 1.08569 1.08645 1.10675 1.12703 1.18702 Alpha virt. eigenvalues -- 1.20795 1.30188 1.32020 1.32459 1.33324 Alpha virt. eigenvalues -- 1.37304 1.38083 1.39960 1.42624 1.44088 Alpha virt. eigenvalues -- 1.47254 1.52619 1.57277 1.63140 1.67552 Alpha virt. eigenvalues -- 1.78641 1.88031 1.92921 2.21318 2.29928 Alpha virt. eigenvalues -- 2.77322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237829 0.406107 0.426521 -0.038887 0.465059 -0.046146 2 H 0.406107 0.451153 -0.038896 -0.001635 -0.039024 -0.002551 3 C 0.426521 -0.038896 5.237855 0.406101 -0.102022 0.003352 4 H -0.038887 -0.001635 0.406101 0.451128 0.002420 -0.000044 5 C 0.465059 -0.039024 -0.102022 0.002420 5.308183 0.391044 6 H -0.046146 -0.002551 0.003352 -0.000044 0.391044 0.470381 7 H -0.053602 0.001903 0.000367 0.000042 0.400324 -0.024174 8 C -0.102043 0.002420 0.465024 -0.039016 -0.029735 0.000195 9 H 0.000365 0.000042 -0.053610 0.001903 -0.000046 -0.000035 10 H 0.003352 -0.000044 -0.046119 -0.002548 0.000195 -0.000001 11 C -0.028642 0.000679 -0.023470 -0.000029 0.056882 -0.005134 12 H 0.000494 -0.000006 0.000116 0.000001 -0.010737 -0.000034 13 H -0.003446 0.000067 0.000717 0.000006 -0.010094 -0.000226 14 C -0.023516 -0.000030 -0.028743 0.000679 -0.016145 0.000409 15 H 0.000724 0.000006 -0.003447 0.000068 0.000841 -0.000011 16 H 0.000116 0.000001 0.000489 -0.000007 0.001091 -0.000009 7 8 9 10 11 12 1 C -0.053602 -0.102043 0.000365 0.003352 -0.028642 0.000494 2 H 0.001903 0.002420 0.000042 -0.000044 0.000679 -0.000006 3 C 0.000367 0.465024 -0.053610 -0.046119 -0.023470 0.000116 4 H 0.000042 -0.039016 0.001903 -0.002548 -0.000029 0.000001 5 C 0.400324 -0.029735 -0.000046 0.000195 0.056882 -0.010737 6 H -0.024174 0.000195 -0.000035 -0.000001 -0.005134 -0.000034 7 H 0.464783 -0.000048 0.004260 -0.000035 -0.018134 -0.001610 8 C -0.000048 5.308362 0.400329 0.391021 -0.016188 0.001089 9 H 0.004260 0.400329 0.464834 -0.024180 -0.004691 0.000162 10 H -0.000035 0.391021 -0.024180 0.470353 0.000410 -0.000009 11 C -0.018134 -0.016188 -0.004691 0.000410 5.343669 0.392450 12 H -0.001610 0.001089 0.000162 -0.000009 0.392450 0.478541 13 H 0.000590 0.000844 0.000012 -0.000011 0.396698 -0.024546 14 C -0.004668 0.056912 -0.018152 -0.005143 0.439622 -0.049527 15 H 0.000012 -0.010080 0.000594 -0.000224 -0.046192 0.002166 16 H 0.000159 -0.010804 -0.001617 -0.000036 -0.049493 -0.002411 13 14 15 16 1 C -0.003446 -0.023516 0.000724 0.000116 2 H 0.000067 -0.000030 0.000006 0.000001 3 C 0.000717 -0.028743 -0.003447 0.000489 4 H 0.000006 0.000679 0.000068 -0.000007 5 C -0.010094 -0.016145 0.000841 0.001091 6 H -0.000226 0.000409 -0.000011 -0.000009 7 H 0.000590 -0.004668 0.000012 0.000159 8 C 0.000844 0.056912 -0.010080 -0.010804 9 H 0.000012 -0.018152 0.000594 -0.001617 10 H -0.000011 -0.005143 -0.000224 -0.000036 11 C 0.396698 0.439622 -0.046192 -0.049493 12 H -0.024546 -0.049527 0.002166 -0.002411 13 H 0.461583 -0.046174 -0.002517 0.002161 14 C -0.046174 5.343663 0.396664 0.392457 15 H -0.002517 0.396664 0.461660 -0.024534 16 H 0.002161 0.392457 -0.024534 0.478408 Mulliken atomic charges: 1 1 C -0.244285 2 H 0.219808 3 C -0.244236 4 H 0.219819 5 C -0.418237 6 H 0.212983 7 H 0.229831 8 C -0.418284 9 H 0.229831 10 H 0.213017 11 C -0.438438 12 H 0.213863 13 H 0.224337 14 C -0.438309 15 H 0.224270 16 H 0.214028 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024476 3 C -0.024417 5 C 0.024578 8 C 0.024564 11 C -0.000238 14 C -0.000011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.109034 2 H 0.029473 3 C -0.109129 4 H 0.029505 5 C 0.065546 6 H 0.016352 7 H 0.012664 8 C 0.065526 9 H 0.012557 10 H 0.016426 11 C -0.048470 12 H 0.023944 13 H 0.009368 14 C -0.048062 15 H 0.009126 16 H 0.024208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.079561 2 H 0.000000 3 C -0.079624 4 H 0.000000 5 C 0.094562 6 H 0.000000 7 H 0.000000 8 C 0.094509 9 H 0.000000 10 H 0.000000 11 C -0.015158 12 H 0.000000 13 H 0.000000 14 C -0.014727 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.1299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5714 Y= -0.0012 Z= 0.0645 Tot= 0.5750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4447 YY= -35.8786 ZZ= -37.4488 XY= -0.0012 XZ= 3.1366 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8540 YY= 2.7121 ZZ= 1.1419 XY= -0.0012 XZ= 3.1366 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5729 YYY= -0.0028 ZZZ= 0.4269 XYY= 1.5894 XXY= -0.0069 XXZ= -2.4811 XZZ= 1.1419 YZZ= 0.0023 YYZ= -1.1622 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1157 YYYY= -301.8157 ZZZZ= -99.5376 XXXY= -0.0083 XXXZ= 20.6400 YYYX= -0.0072 YYYZ= -0.0291 ZZZX= 4.3755 ZZZY= 0.0136 XXYY= -119.1736 XXZZ= -80.2055 YYZZ= -69.6564 XXYZ= -0.0037 YYXZ= 5.5105 ZZXY= 0.0049 N-N= 2.275774436005D+02 E-N=-9.934575837619D+02 KE= 2.311872114182D+02 Exact polarizability: 65.829 0.005 73.828 7.855 0.000 45.320 Approx polarizability: 63.430 0.010 72.898 9.123 0.004 42.203 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 --- -817.5425 -12.4158 -9.7354 -7.7745 -0.0006 -0.0003 Low frequencies --- 0.0002 165.2868 284.5337 ****** 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 -- -817.5425 165.2857 284.5337 Red. masses -- 7.0063 2.0096 4.4071 Frc consts -- 2.7591 0.0323 0.2102 IR Inten -- 9.3643 0.6876 1.1545 Raman Activ -- 185.8902 0.1530 5.9450 Depolar (P) -- 0.4420 0.7498 0.7500 Depolar (U) -- 0.6130 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 2 1 -0.12 0.00 0.09 0.00 0.09 0.10 0.23 -0.02 -0.12 3 6 -0.02 0.10 -0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 4 1 -0.12 0.00 0.09 0.00 0.09 -0.10 -0.23 -0.02 0.11 5 6 0.33 -0.09 -0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 6 1 0.11 -0.06 -0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 7 1 -0.24 0.08 0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 8 6 0.33 0.09 -0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 9 1 -0.24 -0.08 0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 10 1 0.11 0.06 -0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 11 6 -0.32 0.14 0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 12 1 0.20 -0.04 -0.09 -0.04 0.27 -0.36 -0.03 0.13 0.10 13 1 0.20 -0.02 -0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 14 6 -0.32 -0.14 0.11 0.07 0.02 0.17 0.05 0.19 -0.07 15 1 0.19 0.02 -0.05 0.21 -0.23 0.30 -0.05 0.26 -0.09 16 1 0.20 0.04 -0.09 0.04 0.27 0.36 0.03 0.13 -0.10 4 5 6 A A A Frequencies -- 324.4213 426.9504 476.2118 Red. masses -- 2.7564 2.5599 2.6351 Frc consts -- 0.1709 0.2749 0.3521 IR Inten -- 0.5668 0.2496 2.9709 Raman Activ -- 10.2364 8.2829 7.0616 Depolar (P) -- 0.6209 0.7170 0.7500 Depolar (U) -- 0.7661 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.06 0.05 0.05 -0.07 2 1 0.37 0.03 -0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 3 6 0.16 0.00 -0.09 0.10 0.00 0.06 -0.05 0.05 0.07 4 1 0.37 -0.03 -0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 5 6 -0.04 -0.04 0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 6 1 -0.03 -0.03 0.28 -0.04 0.19 -0.33 0.14 0.01 -0.05 7 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.30 0.05 0.13 8 6 -0.04 0.04 0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 9 1 -0.13 0.14 0.15 0.00 -0.47 0.06 0.30 0.05 -0.13 10 1 -0.03 0.03 0.28 -0.04 -0.20 -0.33 -0.14 0.01 0.05 11 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 12 1 0.00 0.00 -0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.06 13 1 -0.26 0.00 -0.05 -0.09 -0.01 0.01 -0.33 -0.06 0.09 14 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 15 1 -0.27 0.00 -0.05 -0.09 0.01 0.01 0.33 -0.07 -0.09 16 1 0.00 0.00 -0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 7 8 9 A A A Frequencies -- 567.3845 668.8590 730.5676 Red. masses -- 2.6472 2.0082 1.1028 Frc consts -- 0.5021 0.5293 0.3468 IR Inten -- 0.5451 0.2214 4.0869 Raman Activ -- 6.4785 1.1966 15.1562 Depolar (P) -- 0.7500 0.7500 0.5998 Depolar (U) -- 0.8571 0.8571 0.7499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 2 1 -0.37 0.05 0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 3 6 0.13 0.00 -0.14 0.11 0.11 0.10 0.02 0.00 0.02 4 1 0.37 0.05 -0.34 0.24 0.02 0.07 0.04 0.00 0.01 5 6 0.09 0.02 -0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.01 0.03 -0.15 0.11 -0.04 0.33 0.00 0.00 0.06 7 1 0.28 0.14 -0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 8 6 -0.09 0.02 0.09 0.02 -0.07 0.07 0.00 0.00 0.01 9 1 -0.28 0.14 0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 10 1 0.01 0.03 0.15 -0.11 -0.04 -0.33 0.00 0.00 0.05 11 6 -0.13 -0.04 0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 12 1 -0.14 -0.05 0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 13 1 -0.09 0.00 0.08 0.03 0.00 0.00 0.43 0.09 -0.05 14 6 0.13 -0.04 -0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 15 1 0.09 0.00 -0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 16 1 0.14 -0.05 -0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 10 11 12 A A A Frequencies -- 789.6497 868.2253 896.4043 Red. masses -- 1.2067 1.2962 1.4426 Frc consts -- 0.4433 0.5757 0.6830 IR Inten -- 45.8018 0.7289 1.1272 Raman Activ -- 9.6496 107.5559 4.5631 Depolar (P) -- 0.6688 0.2144 0.7498 Depolar (U) -- 0.8015 0.3531 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 -0.11 0.03 0.05 2 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 0.09 -0.01 -0.12 3 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 0.11 0.03 -0.05 4 1 0.37 0.04 -0.29 0.04 0.04 -0.07 -0.09 -0.01 0.12 5 6 0.01 -0.05 0.00 -0.02 0.02 0.05 -0.02 -0.04 0.02 6 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 0.44 -0.11 -0.32 7 1 -0.14 0.09 0.11 -0.32 0.17 0.21 -0.29 0.13 0.18 8 6 0.01 0.05 0.00 -0.02 -0.02 0.05 0.02 -0.04 -0.02 9 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 0.29 0.13 -0.18 10 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 -0.44 -0.11 0.32 11 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 0.04 0.02 -0.01 12 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 0.11 0.02 -0.05 13 1 -0.02 0.00 0.00 0.38 0.06 -0.09 -0.01 -0.02 -0.03 14 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 -0.04 0.02 0.01 15 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 0.00 -0.02 0.03 16 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 -0.11 0.01 0.05 13 14 15 A A A Frequencies -- 966.3313 1045.6494 1090.4724 Red. masses -- 1.0262 1.7354 1.2141 Frc consts -- 0.5646 1.1180 0.8506 IR Inten -- 0.4690 16.8776 18.8405 Raman Activ -- 7.3828 11.2394 6.5244 Depolar (P) -- 0.6229 0.0497 0.1017 Depolar (U) -- 0.7677 0.0947 0.1846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.10 -0.01 0.02 0.03 -0.06 2 1 -0.02 0.01 0.01 0.07 0.01 -0.18 -0.35 0.14 0.26 3 6 0.00 -0.01 0.00 -0.07 -0.10 -0.01 0.02 -0.03 -0.06 4 1 -0.02 -0.01 0.01 0.07 -0.01 -0.18 -0.35 -0.14 0.26 5 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 0.06 6 1 0.06 -0.01 -0.02 0.33 0.15 0.42 0.38 -0.03 -0.18 7 1 0.04 -0.01 -0.02 -0.10 -0.27 -0.10 -0.23 0.10 0.17 8 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 0.06 9 1 0.04 0.01 -0.03 -0.10 0.27 -0.10 -0.23 -0.10 0.17 10 1 0.06 0.01 -0.02 0.33 -0.15 0.42 0.39 0.03 -0.18 11 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 12 1 0.18 -0.43 0.15 0.10 -0.01 -0.05 -0.07 0.02 0.02 13 1 -0.10 0.42 0.25 0.10 -0.04 -0.04 0.00 0.00 -0.01 14 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 15 1 -0.09 -0.42 0.25 0.10 0.04 -0.04 0.00 0.00 -0.01 16 1 0.18 0.43 0.15 0.10 0.01 -0.05 -0.08 -0.03 0.02 16 17 18 A A A Frequencies -- 1097.8977 1116.2376 1146.0550 Red. masses -- 1.1653 1.1508 1.2004 Frc consts -- 0.8276 0.8448 0.9290 IR Inten -- 15.8055 0.5770 12.5861 Raman Activ -- 1.8668 0.4103 0.8770 Depolar (P) -- 0.7496 0.7496 0.7500 Depolar (U) -- 0.8569 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 2 1 0.03 0.04 0.02 -0.20 0.02 0.14 0.43 -0.09 -0.34 3 6 -0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 4 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 -0.43 -0.09 0.34 5 6 -0.05 0.00 0.02 -0.01 0.00 0.00 0.01 0.02 -0.02 6 1 0.27 -0.04 -0.16 0.09 -0.02 -0.08 -0.12 0.04 0.14 7 1 0.30 -0.07 -0.13 0.06 0.00 -0.02 0.20 -0.09 -0.13 8 6 0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.02 0.02 9 1 -0.30 -0.07 0.14 -0.06 0.00 0.02 -0.20 -0.09 0.13 10 1 -0.27 -0.04 0.16 -0.09 -0.02 0.07 0.12 0.04 -0.14 11 6 0.05 -0.01 -0.04 0.04 0.00 0.05 0.02 -0.01 0.02 12 1 -0.44 0.08 0.21 0.28 0.07 -0.16 0.08 0.02 -0.04 13 1 -0.13 0.11 0.06 -0.54 0.00 0.12 -0.25 0.01 0.07 14 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 15 1 0.13 0.11 -0.06 0.54 0.00 -0.12 0.25 0.01 -0.07 16 1 0.44 0.08 -0.21 -0.28 0.07 0.16 -0.08 0.02 0.04 19 20 21 A A A Frequencies -- 1176.2226 1176.5918 1213.4980 Red. masses -- 1.2932 1.1986 1.4742 Frc consts -- 1.0541 0.9776 1.2790 IR Inten -- 8.2710 51.9064 1.0139 Raman Activ -- 0.8275 1.2178 12.9083 Depolar (P) -- 0.6967 0.5494 0.1314 Depolar (U) -- 0.8212 0.7092 0.2323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.02 -0.02 -0.07 0.08 -0.05 2 1 -0.04 -0.02 0.03 0.04 0.14 0.03 0.17 0.46 0.02 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.03 -0.07 -0.08 -0.05 4 1 0.00 0.08 -0.04 0.06 -0.12 0.01 0.17 -0.46 0.02 5 6 0.08 -0.02 -0.05 -0.02 -0.01 0.03 0.07 0.01 0.04 6 1 -0.31 0.04 0.16 0.03 -0.03 -0.13 -0.27 0.04 -0.01 7 1 -0.53 0.07 0.19 0.26 0.06 -0.05 0.17 0.26 0.11 8 6 -0.04 -0.02 0.02 -0.07 0.00 0.05 0.07 -0.01 0.04 9 1 0.20 0.09 -0.11 0.54 0.01 -0.16 0.17 -0.26 0.11 10 1 0.21 0.00 -0.03 0.22 0.05 -0.20 -0.28 -0.04 -0.01 11 6 0.09 -0.01 -0.04 -0.02 -0.02 0.01 0.02 0.01 -0.01 12 1 -0.40 0.14 0.16 0.15 -0.06 -0.06 -0.14 0.06 0.06 13 1 -0.36 0.12 0.10 0.20 -0.10 -0.07 -0.12 0.06 0.05 14 6 -0.05 -0.02 0.02 -0.07 0.00 0.03 0.02 -0.01 -0.01 15 1 0.12 0.01 -0.03 0.38 0.16 -0.12 -0.12 -0.06 0.05 16 1 0.19 0.06 -0.08 0.37 0.14 -0.15 -0.14 -0.06 0.06 22 23 24 A A A Frequencies -- 1231.0466 1350.7183 1387.0972 Red. masses -- 1.5186 1.8498 1.5025 Frc consts -- 1.3560 1.9884 1.7032 IR Inten -- 0.4208 0.6807 0.0016 Raman Activ -- 5.5588 41.6115 1.6274 Depolar (P) -- 0.7500 0.1500 0.7499 Depolar (U) -- 0.8571 0.2608 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 2 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 3 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 4 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 5 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 6 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 7 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 8 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 9 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 10 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 11 6 -0.01 0.00 0.01 0.02 0.17 0.00 0.03 0.00 0.10 12 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.09 0.35 -0.07 13 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.13 14 6 0.01 0.00 -0.01 0.02 -0.17 -0.01 -0.03 0.00 -0.10 15 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 16 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.35 0.07 25 26 27 A A A Frequencies -- 1401.4310 1438.9488 1597.5382 Red. masses -- 1.4788 1.5588 1.2299 Frc consts -- 1.7112 1.9017 1.8493 IR Inten -- 0.0242 0.4835 2.9662 Raman Activ -- 4.8462 5.4904 5.3720 Depolar (P) -- 0.7500 0.3112 0.7500 Depolar (U) -- 0.8571 0.4746 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 0.06 0.04 0.07 -0.05 -0.06 -0.06 2 1 -0.16 -0.27 -0.17 0.21 0.44 0.23 0.13 0.37 0.10 3 6 0.04 0.01 0.07 0.06 -0.04 0.07 0.05 -0.06 0.06 4 1 0.16 -0.27 0.17 0.21 -0.44 0.23 -0.13 0.37 -0.10 5 6 0.05 -0.01 0.07 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 6 1 -0.06 0.00 0.01 0.02 -0.03 -0.08 0.20 0.04 0.38 7 1 0.21 0.21 0.11 -0.22 -0.21 -0.11 0.10 0.34 0.09 8 6 -0.05 -0.01 -0.07 -0.06 0.01 -0.07 0.01 0.00 0.02 9 1 -0.21 0.21 -0.11 -0.22 0.21 -0.11 -0.10 0.34 -0.09 10 1 0.06 0.00 -0.01 0.02 0.03 -0.08 -0.20 0.04 -0.38 11 6 0.03 0.00 0.08 -0.01 0.09 0.01 0.00 0.00 0.00 12 1 -0.17 0.33 -0.02 0.07 0.16 -0.08 -0.01 0.00 0.01 13 1 0.08 -0.30 -0.10 0.09 0.16 0.02 -0.01 -0.01 0.00 14 6 -0.03 0.00 -0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.08 -0.30 0.10 0.09 -0.16 0.02 0.01 -0.01 0.00 16 1 0.17 0.33 0.03 0.07 -0.16 -0.08 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1633.0089 1634.6923 1690.5616 Red. masses -- 1.1065 1.8221 1.2496 Frc consts -- 1.7386 2.8687 2.1041 IR Inten -- 2.7788 7.5610 3.7003 Raman Activ -- 4.4350 11.8117 12.3459 Depolar (P) -- 0.7500 0.4543 0.5151 Depolar (U) -- 0.8571 0.6248 0.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.18 0.01 -0.01 -0.01 -0.01 2 1 0.01 0.01 0.00 -0.20 -0.31 -0.16 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.03 -0.18 0.01 -0.01 0.01 -0.01 4 1 0.00 0.01 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.02 0.04 0.04 6 1 0.01 0.00 0.00 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 7 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 8 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 9 1 0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 10 1 -0.01 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 11 6 -0.01 -0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 12 1 0.01 0.38 -0.30 0.05 0.15 -0.14 -0.02 -0.25 0.25 13 1 0.19 0.40 0.24 0.13 0.15 0.08 -0.17 -0.25 -0.18 14 6 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.08 -0.01 15 1 -0.19 0.40 -0.24 0.13 -0.15 0.07 -0.17 0.26 -0.18 16 1 -0.01 0.38 0.31 0.05 -0.15 -0.14 -0.02 0.25 0.25 31 32 33 A A A Frequencies -- 1725.2411 1736.4858 3316.0667 Red. masses -- 1.8497 2.0138 1.0622 Frc consts -- 3.2438 3.5778 6.8817 IR Inten -- 2.7085 2.7197 1.4364 Raman Activ -- 16.7444 9.1446 6.5126 Depolar (P) -- 0.7302 0.7500 0.7500 Depolar (U) -- 0.8441 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.03 0.09 0.09 0.09 0.01 -0.01 0.02 2 1 -0.08 -0.12 -0.04 -0.10 -0.36 -0.05 -0.18 0.17 -0.26 3 6 0.04 -0.11 0.03 -0.09 0.09 -0.09 -0.01 -0.01 -0.02 4 1 -0.08 0.12 -0.04 0.10 -0.36 0.06 0.18 0.17 0.26 5 6 -0.05 -0.07 -0.05 -0.08 -0.09 -0.09 0.01 0.02 0.01 6 1 0.10 -0.05 0.26 0.16 -0.06 0.34 -0.02 -0.32 0.04 7 1 0.07 0.38 0.09 0.07 0.39 0.04 -0.06 0.07 -0.17 8 6 -0.05 0.07 -0.05 0.08 -0.09 0.09 -0.01 0.02 -0.01 9 1 0.07 -0.38 0.09 -0.07 0.39 -0.05 0.06 0.07 0.17 10 1 0.10 0.05 0.26 -0.16 -0.07 -0.34 0.02 -0.33 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 12 1 0.04 -0.22 0.22 0.02 0.00 -0.01 0.18 0.20 0.30 13 1 -0.11 -0.23 -0.20 0.01 0.00 0.00 -0.03 0.12 -0.22 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 15 1 -0.11 0.23 -0.19 -0.01 0.00 0.00 0.03 0.12 0.22 16 1 0.04 0.22 0.22 -0.02 0.00 0.01 -0.19 0.20 -0.30 34 35 36 A A A Frequencies -- 3319.5539 3323.5573 3331.7253 Red. masses -- 1.0682 1.0626 1.0701 Frc consts -- 6.9352 6.9157 6.9988 IR Inten -- 0.9822 11.3465 32.4180 Raman Activ -- 74.8052 78.7728 7.5188 Depolar (P) -- 0.7500 0.5606 0.7499 Depolar (U) -- 0.8571 0.7184 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.02 2 1 0.24 -0.23 0.35 0.13 -0.13 0.19 -0.18 0.16 -0.26 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 4 1 -0.24 -0.23 -0.35 0.13 0.13 0.19 0.18 0.16 0.26 5 6 0.00 -0.01 0.00 -0.01 -0.04 -0.02 -0.01 -0.03 -0.02 6 1 0.01 0.16 -0.02 0.04 0.54 -0.07 0.03 0.46 -0.06 7 1 0.01 -0.01 0.02 0.10 -0.12 0.29 0.11 -0.13 0.31 8 6 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.03 0.02 9 1 -0.01 -0.01 -0.02 0.10 0.13 0.29 -0.11 -0.13 -0.31 10 1 -0.01 0.16 0.02 0.04 -0.54 -0.07 -0.03 0.45 0.06 11 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.19 0.20 0.31 -0.06 -0.07 -0.10 0.07 0.07 0.11 13 1 -0.03 0.13 -0.23 0.01 -0.04 0.08 -0.01 0.05 -0.10 14 6 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.04 0.13 0.23 0.01 0.04 0.07 0.01 0.06 0.10 16 1 -0.19 0.20 -0.31 -0.06 0.07 -0.10 -0.07 0.07 -0.11 37 38 39 A A A Frequencies -- 3335.6539 3347.9893 3396.3720 Red. masses -- 1.0655 1.0900 1.1116 Frc consts -- 6.9852 7.1986 7.5548 IR Inten -- 12.8572 13.9940 0.6049 Raman Activ -- 123.0396 230.2394 56.1764 Depolar (P) -- 0.0862 0.1181 0.7500 Depolar (U) -- 0.1587 0.2112 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 2 1 -0.06 0.06 -0.09 0.31 -0.30 0.46 -0.02 0.02 -0.03 3 6 0.01 0.00 0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 4 1 -0.06 -0.06 -0.09 0.31 0.30 0.46 0.02 0.02 0.03 5 6 0.00 0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 6 1 -0.01 -0.12 0.01 -0.01 -0.19 0.02 0.01 0.15 -0.01 7 1 -0.01 0.01 -0.03 -0.07 0.09 -0.21 -0.06 0.07 -0.18 8 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 9 1 -0.01 -0.01 -0.03 -0.07 -0.09 -0.21 0.06 0.07 0.18 10 1 -0.01 0.12 0.01 -0.01 0.19 0.02 -0.01 0.15 0.01 11 6 0.02 0.05 0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 12 1 -0.26 -0.27 -0.41 -0.03 -0.03 -0.04 0.16 0.17 0.24 13 1 0.05 -0.19 0.34 0.01 -0.02 0.04 0.06 -0.28 0.48 14 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.02 0.01 0.06 15 1 0.05 0.19 0.34 0.01 0.02 0.04 -0.06 -0.28 -0.48 16 1 -0.26 0.27 -0.41 -0.03 0.03 -0.04 -0.16 0.17 -0.24 40 41 42 A A A Frequencies -- 3408.3686 3408.9601 3426.4437 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6125 7.6127 7.7131 IR Inten -- 12.6359 5.1376 19.9423 Raman Activ -- 16.7046 80.0350 37.5629 Depolar (P) -- 0.7474 0.7154 0.6958 Depolar (U) -- 0.8554 0.8341 0.8206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 2 1 -0.03 0.03 -0.05 0.06 -0.05 0.08 -0.01 0.01 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 0.05 0.04 0.06 0.05 0.04 0.07 -0.01 -0.01 -0.01 5 6 0.01 -0.04 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 6 1 0.02 0.30 -0.03 -0.03 -0.41 0.04 0.01 0.08 -0.01 7 1 -0.14 0.17 -0.42 0.19 -0.22 0.56 -0.04 0.04 -0.12 8 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 9 1 0.18 0.21 0.54 0.15 0.17 0.44 -0.04 -0.04 -0.12 10 1 -0.03 0.39 0.04 -0.03 0.33 0.03 0.01 -0.07 -0.01 11 6 0.01 0.00 0.03 0.00 0.00 0.01 0.02 -0.01 0.06 12 1 -0.07 -0.08 -0.12 -0.02 -0.03 -0.03 -0.18 -0.20 -0.28 13 1 -0.02 0.11 -0.19 -0.01 0.06 -0.10 -0.06 0.29 -0.48 14 6 -0.01 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 0.06 15 1 0.02 0.09 0.16 -0.02 -0.08 -0.14 -0.06 -0.29 -0.48 16 1 0.07 -0.07 0.11 -0.04 0.04 -0.06 -0.18 0.20 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.87343 497.91187 766.33206 X 0.99975 -0.00001 0.02228 Y 0.00001 1.00000 0.00001 Z -0.02228 -0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21340 0.17395 0.11302 Rotational constants (GHZ): 4.44656 3.62462 2.35504 1 imaginary frequencies ignored. Zero-point vibrational energy 398768.6 (Joules/Mol) 95.30799 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 237.81 409.38 466.77 614.29 685.16 (Kelvin) 816.34 962.34 1051.12 1136.13 1249.18 1289.72 1390.33 1504.45 1568.94 1579.63 1606.01 1648.92 1692.32 1692.85 1745.95 1771.20 1943.38 1995.72 2016.34 2070.32 2298.50 2349.53 2351.95 2432.34 2482.23 2498.41 4771.07 4776.09 4781.85 4793.60 4799.26 4817.00 4886.62 4903.88 4904.73 4929.88 Zero-point correction= 0.151883 (Hartree/Particle) Thermal correction to Energy= 0.157573 Thermal correction to Enthalpy= 0.158517 Thermal correction to Gibbs Free Energy= 0.122938 Sum of electronic and zero-point Energies= -231.451325 Sum of electronic and thermal Energies= -231.445635 Sum of electronic and thermal Enthalpies= -231.444691 Sum of electronic and thermal Free Energies= -231.480269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.879 21.703 74.882 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.540 Vibrational 97.101 15.741 9.212 Vibration 1 0.624 1.885 2.488 Vibration 2 0.683 1.702 1.506 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.303 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.283393D-56 -56.547611 -130.205687 Total V=0 0.205848D+14 13.313547 30.655576 Vib (Bot) 0.688279D-69 -69.162235 -159.251932 Vib (Bot) 1 0.122111D+01 0.086755 0.199760 Vib (Bot) 2 0.674082D+00 -0.171287 -0.394403 Vib (Bot) 3 0.577901D+00 -0.238147 -0.548353 Vib (Bot) 4 0.409070D+00 -0.388203 -0.893870 Vib (Bot) 5 0.352341D+00 -0.453037 -1.043155 Vib (Bot) 6 0.271955D+00 -0.565504 -1.302120 Vib (V=0) 0.499947D+01 0.698924 1.609331 Vib (V=0) 1 0.181951D+01 0.259955 0.598568 Vib (V=0) 2 0.133928D+01 0.126871 0.292130 Vib (V=0) 3 0.126418D+01 0.101809 0.234423 Vib (V=0) 4 0.114602D+01 0.059191 0.136293 Vib (V=0) 5 0.111167D+01 0.045977 0.105866 Vib (V=0) 6 0.106917D+01 0.029048 0.066887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140873D+06 5.148826 11.855611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014863 -0.000351640 0.000020474 2 1 -0.000001911 0.000048621 -0.000023458 3 6 0.000012963 0.000345500 0.000042368 4 1 0.000001725 -0.000039845 -0.000015676 5 6 0.000038158 -0.000096948 0.000045065 6 1 0.000022931 -0.000011278 0.000039589 7 1 0.000017042 0.000030551 -0.000015713 8 6 0.000042448 0.000091355 0.000019551 9 1 0.000007519 -0.000024035 -0.000026970 10 1 0.000037248 0.000005751 0.000015798 11 6 0.000064081 -0.000177939 -0.000042828 12 1 -0.000066121 -0.000045129 0.000020387 13 1 -0.000079464 -0.000029234 -0.000056119 14 6 0.000036598 0.000171991 -0.000001912 15 1 -0.000078021 0.000051277 -0.000042763 16 1 -0.000070058 0.000031002 0.000022207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351640 RMS 0.000089337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000329318 RMS 0.000037115 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 --- -0.03193 0.00096 0.00505 0.00693 0.00915 Eigenvalues --- 0.00984 0.01190 0.01241 0.01260 0.01528 Eigenvalues --- 0.01675 0.01743 0.01989 0.02143 0.02362 Eigenvalues --- 0.02752 0.02984 0.03331 0.03669 0.04992 Eigenvalues --- 0.05040 0.06053 0.06344 0.06774 0.08830 Eigenvalues --- 0.09120 0.11144 0.12894 0.27686 0.28296 Eigenvalues --- 0.29914 0.30956 0.31017 0.32072 0.32504 Eigenvalues --- 0.33091 0.34907 0.38752 0.39210 0.40234 Eigenvalues --- 0.42280 0.55242 Eigenvectors required to have negative eigenvalues: R17 R10 R21 R13 D15 1 0.33609 0.33592 0.21620 0.21618 0.17099 D28 R11 R19 R18 R12 1 -0.17091 0.16683 0.16635 0.16287 0.16240 Angle between quadratic step and forces= 80.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101820 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00001 0.00000 -0.00003 -0.00003 2.03045 R2 2.63454 0.00033 0.00000 0.00058 0.00058 2.63512 R3 2.58880 0.00003 0.00000 0.00015 0.00015 2.58895 R4 5.33784 0.00000 0.00000 -0.00093 -0.00093 5.33691 R5 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R6 2.58885 0.00001 0.00000 0.00009 0.00009 2.58895 R7 5.33563 0.00000 0.00000 0.00128 0.00128 5.33691 R8 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03011 R9 2.02349 -0.00001 0.00000 0.00000 0.00000 2.02349 R10 4.17594 0.00002 0.00000 -0.00047 -0.00047 4.17547 R11 4.67537 0.00002 0.00000 -0.00070 -0.00070 4.67467 R12 4.69236 0.00004 0.00000 0.00323 0.00323 4.69558 R13 5.04858 0.00003 0.00000 0.00049 0.00049 5.04907 R14 4.50774 0.00001 0.00000 0.00035 0.00035 4.50809 R15 2.02353 -0.00001 0.00000 -0.00003 -0.00003 2.02349 R16 2.03013 -0.00002 0.00000 -0.00001 -0.00001 2.03011 R17 4.17487 0.00002 0.00000 0.00059 0.00059 4.17547 R18 4.69412 0.00003 0.00000 0.00146 0.00146 4.69558 R19 4.67216 0.00003 0.00000 0.00250 0.00250 4.67466 R20 4.50835 0.00000 0.00000 -0.00026 -0.00026 4.50808 R21 5.04742 0.00003 0.00000 0.00165 0.00165 5.04906 R22 2.02893 0.00006 0.00000 0.00019 0.00019 2.02912 R23 2.02334 0.00004 0.00000 0.00017 0.00017 2.02351 R24 2.59931 0.00030 0.00000 0.00073 0.00073 2.60004 R25 2.02336 0.00004 0.00000 0.00016 0.00016 2.02351 R26 2.02893 0.00005 0.00000 0.00019 0.00019 2.02912 A1 2.06467 -0.00001 0.00000 -0.00040 -0.00040 2.06427 A2 2.07503 0.00000 0.00000 0.00044 0.00044 2.07547 A3 2.11243 0.00001 0.00000 -0.00031 -0.00031 2.11211 A4 2.12016 0.00001 0.00000 -0.00008 -0.00008 2.12008 A5 1.56741 0.00000 0.00000 0.00010 0.00009 1.56751 A6 2.06468 -0.00001 0.00000 -0.00042 -0.00042 2.06427 A7 2.12001 0.00001 0.00000 0.00008 0.00008 2.12008 A8 1.56758 0.00000 0.00000 -0.00007 -0.00007 1.56751 A9 2.07514 0.00000 0.00000 0.00033 0.00033 2.07547 A10 2.11160 0.00001 0.00000 0.00051 0.00051 2.11211 A11 2.09349 0.00002 0.00000 0.00024 0.00024 2.09373 A12 2.10932 -0.00004 0.00000 -0.00054 -0.00054 2.10878 A13 2.21776 0.00000 0.00000 -0.00003 -0.00004 2.21772 A14 1.62357 -0.00001 0.00000 -0.00093 -0.00093 1.62264 A15 2.00106 0.00002 0.00000 0.00000 0.00000 2.00107 A16 1.58474 0.00000 0.00000 -0.00052 -0.00052 1.58422 A17 1.52589 0.00001 0.00000 0.00149 0.00149 1.52738 A18 1.23244 0.00000 0.00000 0.00130 0.00130 1.23374 A19 1.93294 0.00000 0.00000 0.00035 0.00035 1.93328 A20 0.74772 0.00001 0.00000 -0.00024 -0.00024 0.74748 A21 2.10918 -0.00003 0.00000 -0.00040 -0.00040 2.10878 A22 2.09373 0.00001 0.00000 0.00000 0.00000 2.09373 A23 1.62110 0.00000 0.00000 0.00154 0.00154 1.62264 A24 2.21776 0.00000 0.00000 -0.00004 -0.00004 2.21772 A25 2.00095 0.00002 0.00000 0.00011 0.00011 2.00107 A26 1.93406 0.00000 0.00000 -0.00078 -0.00078 1.93328 A27 1.23477 0.00000 0.00000 -0.00103 -0.00103 1.23374 A28 1.52749 0.00001 0.00000 -0.00012 -0.00012 1.52738 A29 1.58268 0.00001 0.00000 0.00154 0.00154 1.58422 A30 0.74784 0.00001 0.00000 -0.00036 -0.00036 0.74748 A31 0.79065 0.00000 0.00000 0.00014 0.00014 0.79079 A32 0.82533 -0.00001 0.00000 0.00000 0.00000 0.82533 A33 2.07916 0.00000 0.00000 0.00011 0.00011 2.07928 A34 1.45085 0.00001 0.00000 0.00086 0.00086 1.45171 A35 1.57333 0.00000 0.00000 0.00076 0.00076 1.57408 A36 1.90492 0.00001 0.00000 -0.00003 -0.00003 1.90489 A37 0.72179 0.00000 0.00000 -0.00007 -0.00007 0.72172 A38 1.40606 -0.00001 0.00000 -0.00106 -0.00106 1.40500 A39 1.35885 0.00001 0.00000 0.00266 0.00266 1.36151 A40 2.30519 0.00001 0.00000 -0.00001 -0.00001 2.30518 A41 1.30735 0.00001 0.00000 0.00082 0.00082 1.30817 A42 2.05100 0.00000 0.00000 0.00222 0.00222 2.05322 A43 1.72180 0.00000 0.00000 -0.00125 -0.00125 1.72055 A44 2.01044 -0.00002 0.00000 -0.00039 -0.00039 2.01004 A45 2.09033 0.00001 0.00000 -0.00023 -0.00023 2.09010 A46 2.09413 0.00000 0.00000 -0.00016 -0.00016 2.09397 A47 0.82557 -0.00001 0.00000 -0.00024 -0.00024 0.82533 A48 0.79101 0.00000 0.00000 -0.00022 -0.00021 0.79079 A49 1.57487 0.00000 0.00000 -0.00078 -0.00078 1.57408 A50 1.44991 0.00001 0.00000 0.00179 0.00180 1.45170 A51 2.07857 0.00000 0.00000 0.00071 0.00071 2.07928 A52 1.90487 0.00001 0.00000 0.00002 0.00002 1.90489 A53 0.72187 0.00000 0.00000 -0.00015 -0.00015 0.72172 A54 1.71969 0.00000 0.00000 0.00086 0.00086 1.72055 A55 2.05301 0.00000 0.00000 0.00021 0.00021 2.05322 A56 1.30798 0.00001 0.00000 0.00019 0.00019 1.30817 A57 2.30545 0.00000 0.00000 -0.00027 -0.00028 2.30518 A58 1.36173 0.00000 0.00000 -0.00022 -0.00022 1.36151 A59 1.40318 0.00000 0.00000 0.00182 0.00182 1.40500 A60 2.09387 0.00002 0.00000 0.00010 0.00010 2.09397 A61 2.09050 0.00001 0.00000 -0.00040 -0.00040 2.09010 A62 2.01044 -0.00003 0.00000 -0.00039 -0.00039 2.01004 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.90841 0.00000 0.00000 0.00008 0.00008 2.90849 D3 2.19311 0.00000 0.00000 0.00048 0.00048 2.19358 D4 -2.90867 0.00000 0.00000 0.00019 0.00019 -2.90849 D5 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D6 -0.71550 0.00000 0.00000 0.00059 0.00059 -0.71490 D7 -2.19412 0.00000 0.00000 0.00053 0.00053 -2.19359 D8 0.71436 0.00000 0.00000 0.00055 0.00055 0.71490 D9 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D10 0.09141 0.00001 0.00000 0.00128 0.00128 0.09269 D11 2.79348 0.00001 0.00000 0.00050 0.00050 2.79398 D12 -1.95221 -0.00001 0.00000 0.00188 0.00188 -1.95033 D13 -1.45794 0.00000 0.00000 0.00009 0.00009 -1.45785 D14 2.99867 0.00001 0.00000 0.00105 0.00105 2.99972 D15 -0.58245 0.00001 0.00000 0.00028 0.00028 -0.58217 D16 0.95505 -0.00001 0.00000 0.00165 0.00165 0.95670 D17 1.44932 0.00000 0.00000 -0.00014 -0.00014 1.44918 D18 1.33631 0.00002 0.00000 0.00121 0.00121 1.33752 D19 2.35593 0.00002 0.00000 0.00104 0.00104 2.35698 D20 1.95352 0.00000 0.00000 -0.00166 -0.00166 1.95185 D21 -0.05469 0.00002 0.00000 -0.00170 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2.17997 0.00001 0.00000 -0.00267 -0.00267 2.17730 D41 -2.35665 -0.00001 0.00000 -0.00033 -0.00033 -2.35698 D42 -1.33722 -0.00001 0.00000 -0.00030 -0.00030 -1.33752 D43 2.15633 -0.00001 0.00000 -0.00229 -0.00229 2.15404 D44 0.05878 -0.00003 0.00000 -0.00239 -0.00239 0.05640 D45 -1.94882 0.00000 0.00000 -0.00303 -0.00303 -1.95185 D46 -0.00095 0.00000 0.00000 0.00095 0.00095 0.00000 D47 -0.37764 0.00000 0.00000 0.00191 0.00191 -0.37574 D48 -0.81698 0.00001 0.00000 0.00148 0.00148 -0.81550 D49 -0.33761 0.00000 0.00000 0.00301 0.00301 -0.33460 D50 1.43255 0.00001 0.00000 0.00257 0.00257 1.43512 D51 -2.16919 0.00000 0.00000 0.00079 0.00079 -2.16840 D52 0.37383 0.00000 0.00000 0.00191 0.00191 0.37574 D53 -0.00286 0.00000 0.00000 0.00286 0.00286 0.00000 D54 -0.44220 0.00001 0.00000 0.00243 0.00243 -0.43976 D55 0.03717 0.00000 0.00000 0.00396 0.00396 0.04114 D56 1.80733 0.00002 0.00000 0.00352 0.00352 1.81086 D57 -1.79441 0.00000 0.00000 0.00174 0.00174 -1.79267 D58 0.33113 0.00001 0.00000 0.00347 0.00347 0.33460 D59 -0.04556 0.00001 0.00000 0.00442 0.00442 -0.04114 D60 -0.48490 0.00001 0.00000 0.00399 0.00399 -0.48090 D61 -0.00552 0.00001 0.00000 0.00552 0.00552 0.00000 D62 1.76463 0.00002 0.00000 0.00508 0.00508 1.76972 D63 -1.83711 0.00000 0.00000 0.00330 0.00330 -1.83381 D64 0.81422 -0.00001 0.00000 0.00128 0.00128 0.81550 D65 0.43753 0.00000 0.00000 0.00223 0.00223 0.43976 D66 -0.00180 0.00000 0.00000 0.00180 0.00180 0.00000 D67 0.47757 -0.00001 0.00000 0.00334 0.00333 0.48090 D68 2.24773 0.00001 0.00000 0.00289 0.00289 2.25062 D69 -1.35401 -0.00001 0.00000 0.00111 0.00111 -1.35290 D70 2.16688 0.00000 0.00000 0.00153 0.00152 2.16840 D71 1.79019 0.00000 0.00000 0.00248 0.00248 1.79266 D72 1.35085 0.00001 0.00000 0.00205 0.00205 1.35290 D73 1.83022 0.00000 0.00000 0.00358 0.00358 1.83380 D74 -2.68281 0.00002 0.00000 0.00314 0.00314 -2.67967 D75 -0.00136 0.00000 0.00000 0.00136 0.00136 0.00000 D76 -1.43463 -0.00002 0.00000 -0.00049 -0.00049 -1.43512 D77 -1.81132 -0.00001 0.00000 0.00046 0.00046 -1.81086 D78 -2.25066 -0.00001 0.00000 0.00003 0.00003 -2.25062 D79 -1.77129 -0.00001 0.00000 0.00157 0.00157 -1.76972 D80 -0.00113 0.00000 0.00000 0.00112 0.00112 0.00000 D81 2.68032 -0.00002 0.00000 -0.00066 -0.00065 2.67966 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004819 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-7.961429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RHF|3-21G|C6H10|AM5310|30-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.2929804577,-0.6980652109,-0.2894729242|H,1.828626999,-1. 2075823872,-1.0692130089|C,1.2940767963,0.6960741397,-0.2890191706|H,1 .8305721296,1.2052664624,-1.0683820573|C,0.4260405313,-1.4129418541,0. 4941641942|H,0.353817149,-2.4786618866,0.3796054393|H,0.1210353208,-1. 0450459733,1.4523946283|C,0.428007327,1.4116398197,0.4950007819|H,0.12 20888035,1.0431795399,1.4527432765|H,0.3574645718,2.477611073,0.381682 8848|C,-1.5310439601,-0.6863102423,-0.2304703699|H,-2.0396328143,-1.21 72772372,0.5519357215|H,-1.4243560412,-1.223084446,-1.1507421238|C,-1. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 12:57:37 2012.