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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %chk=F:\ines\computational labs\module 3\cope rearangement\reactants and product s\chairtsoptmodredundantopt.chk ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ---------------- chairtsmodredopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44027 -0.00046 -0.30474 H 1.8037 -0.00079 -1.3175 C 1.06991 -1.20837 0.25386 C 1.07083 1.20773 0.25346 H 0.8949 -1.27543 1.31028 H 1.35761 -2.12955 -0.21805 H 0.89609 1.27556 1.30986 H 1.35833 2.12859 -0.2192 C -1.44045 0.00043 0.30478 H -1.80358 0.00037 1.31765 C -1.07071 -1.20765 -0.25385 C -1.06997 1.20826 -0.25342 H -0.89582 -1.27471 -1.31031 H -1.35901 -2.12872 0.2179 H -0.89406 1.27553 -1.30967 H -1.35746 2.12949 0.2185 The following ModRedundant input section has been read: B 4 12 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,4) 1.3812 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,12) 2.7866 estimate D2E/DX2 ! ! R6 R(1,13) 2.8447 estimate D2E/DX2 ! ! R7 R(1,15) 2.8438 estimate D2E/DX2 ! ! R8 R(3,5) 1.0729 estimate D2E/DX2 ! ! R9 R(3,6) 1.0743 estimate D2E/DX2 ! ! R10 R(3,9) 2.7867 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,13) 2.513 estimate D2E/DX2 ! ! R13 R(3,14) 2.5977 estimate D2E/DX2 ! ! R14 R(4,7) 1.0729 estimate D2E/DX2 ! ! R15 R(4,8) 1.0743 estimate D2E/DX2 ! ! R16 R(4,9) 2.7869 estimate D2E/DX2 ! ! R17 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(4,15) 2.5117 estimate D2E/DX2 ! ! R19 R(4,16) 2.5976 estimate D2E/DX2 ! ! R20 R(5,9) 2.8448 estimate D2E/DX2 ! ! R21 R(5,11) 2.5129 estimate D2E/DX2 ! ! R22 R(6,11) 2.5977 estimate D2E/DX2 ! ! R23 R(7,9) 2.8453 estimate D2E/DX2 ! ! R24 R(7,12) 2.5127 estimate D2E/DX2 ! ! R25 R(8,12) 2.5971 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3814 estimate D2E/DX2 ! ! R28 R(9,12) 1.3812 estimate D2E/DX2 ! ! R29 R(11,13) 1.0729 estimate D2E/DX2 ! ! R30 R(11,14) 1.0743 estimate D2E/DX2 ! ! R31 R(12,15) 1.0729 estimate D2E/DX2 ! ! R32 R(12,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.092 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.099 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7485 estimate D2E/DX2 ! ! A4 A(2,1,12) 108.7682 estimate D2E/DX2 ! ! A5 A(2,1,13) 86.8196 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8349 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.988 estimate D2E/DX2 ! ! A8 A(3,1,12) 97.4885 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.3709 estimate D2E/DX2 ! ! A10 A(4,1,11) 97.5015 estimate D2E/DX2 ! ! A11 A(4,1,13) 108.363 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.3791 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3957 estimate D2E/DX2 ! ! A14 A(12,1,13) 57.3867 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2717 estimate D2E/DX2 ! ! A16 A(1,3,5) 119.7713 estimate D2E/DX2 ! ! A17 A(1,3,6) 120.025 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5078 estimate D2E/DX2 ! ! A19 A(1,3,14) 123.7032 estimate D2E/DX2 ! ! A20 A(5,3,6) 115.0 estimate D2E/DX2 ! ! A21 A(5,3,13) 118.9219 estimate D2E/DX2 ! ! A22 A(5,3,14) 80.7331 estimate D2E/DX2 ! ! A23 A(6,3,9) 128.4069 estimate D2E/DX2 ! ! A24 A(6,3,13) 85.0335 estimate D2E/DX2 ! ! A25 A(6,3,14) 86.59 estimate D2E/DX2 ! ! A26 A(9,3,13) 47.0128 estimate D2E/DX2 ! ! A27 A(9,3,14) 46.4986 estimate D2E/DX2 ! ! A28 A(13,3,14) 41.4635 estimate D2E/DX2 ! ! A29 A(1,4,7) 119.7871 estimate D2E/DX2 ! ! A30 A(1,4,8) 120.0275 estimate D2E/DX2 ! ! A31 A(1,4,9) 82.5027 estimate D2E/DX2 ! ! A32 A(1,4,16) 123.7102 estimate D2E/DX2 ! ! A33 A(7,4,8) 114.9999 estimate D2E/DX2 ! ! A34 A(7,4,15) 118.9237 estimate D2E/DX2 ! ! A35 A(7,4,16) 80.7098 estimate D2E/DX2 ! ! A36 A(8,4,9) 128.3602 estimate D2E/DX2 ! ! A37 A(8,4,15) 84.9744 estimate D2E/DX2 ! ! A38 A(8,4,16) 86.5648 estimate D2E/DX2 ! ! A39 A(9,4,15) 47.0179 estimate D2E/DX2 ! ! A40 A(9,4,16) 46.4961 estimate D2E/DX2 ! ! A41 A(15,4,16) 41.4739 estimate D2E/DX2 ! ! A42 A(3,9,4) 51.3787 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3903 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7354 estimate D2E/DX2 ! ! A45 A(3,9,12) 97.4878 estimate D2E/DX2 ! ! A46 A(4,9,5) 57.3883 estimate D2E/DX2 ! ! A47 A(4,9,10) 108.7519 estimate D2E/DX2 ! ! A48 A(4,9,11) 97.4827 estimate D2E/DX2 ! ! A49 A(5,9,7) 53.2726 estimate D2E/DX2 ! ! A50 A(5,9,10) 86.8075 estimate D2E/DX2 ! ! A51 A(5,9,12) 108.3519 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8272 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3599 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.096 estimate D2E/DX2 ! ! A55 A(10,9,12) 118.0996 estimate D2E/DX2 ! ! A56 A(11,9,12) 121.9749 estimate D2E/DX2 ! ! A57 A(1,11,5) 47.016 estimate D2E/DX2 ! ! A58 A(1,11,6) 46.4999 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5131 estimate D2E/DX2 ! ! A60 A(1,11,14) 128.4107 estimate D2E/DX2 ! ! A61 A(5,11,6) 41.4652 estimate D2E/DX2 ! ! A62 A(5,11,13) 118.927 estimate D2E/DX2 ! ! A63 A(5,11,14) 85.0355 estimate D2E/DX2 ! ! A64 A(6,11,9) 123.7109 estimate D2E/DX2 ! ! A65 A(6,11,13) 80.736 estimate D2E/DX2 ! ! A66 A(6,11,14) 86.591 estimate D2E/DX2 ! ! A67 A(9,11,13) 119.7668 estimate D2E/DX2 ! ! A68 A(9,11,14) 120.0276 estimate D2E/DX2 ! ! A69 A(13,11,14) 114.9958 estimate D2E/DX2 ! ! A70 A(1,12,7) 47.0171 estimate D2E/DX2 ! ! A71 A(1,12,8) 46.5014 estimate D2E/DX2 ! ! A72 A(1,12,9) 82.5159 estimate D2E/DX2 ! ! A73 A(1,12,16) 128.3996 estimate D2E/DX2 ! ! A74 A(7,12,8) 41.4717 estimate D2E/DX2 ! ! A75 A(7,12,15) 118.8501 estimate D2E/DX2 ! ! A76 A(7,12,16) 85.0154 estimate D2E/DX2 ! ! A77 A(8,12,9) 123.7356 estimate D2E/DX2 ! ! A78 A(8,12,15) 80.6452 estimate D2E/DX2 ! ! A79 A(8,12,16) 86.5913 estimate D2E/DX2 ! ! A80 A(9,12,15) 119.7803 estimate D2E/DX2 ! ! A81 A(9,12,16) 120.039 estimate D2E/DX2 ! ! A82 A(15,12,16) 114.9986 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 167.6445 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 14.3991 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9694 estimate D2E/DX2 ! ! D4 D(2,1,3,14) -93.2329 estimate D2E/DX2 ! ! D5 D(4,1,3,5) -28.0207 estimate D2E/DX2 ! ! D6 D(4,1,3,6) 178.7339 estimate D2E/DX2 ! ! D7 D(4,1,3,9) 48.3655 estimate D2E/DX2 ! ! D8 D(4,1,3,14) 71.102 estimate D2E/DX2 ! ! D9 D(12,1,3,5) -76.3788 estimate D2E/DX2 ! ! D10 D(12,1,3,6) 130.3758 estimate D2E/DX2 ! ! D11 D(12,1,3,9) 0.0073 estimate D2E/DX2 ! ! D12 D(12,1,3,14) 22.7439 estimate D2E/DX2 ! ! D13 D(15,1,3,5) -95.9645 estimate D2E/DX2 ! ! D14 D(15,1,3,6) 110.7901 estimate D2E/DX2 ! ! D15 D(15,1,3,9) -19.5784 estimate D2E/DX2 ! ! D16 D(15,1,3,14) 3.1582 estimate D2E/DX2 ! ! D17 D(2,1,4,7) -167.6274 estimate D2E/DX2 ! ! D18 D(2,1,4,8) -14.3379 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 115.9721 estimate D2E/DX2 ! ! D20 D(2,1,4,16) 93.2653 estimate D2E/DX2 ! ! D21 D(3,1,4,7) 28.0387 estimate D2E/DX2 ! ! D22 D(3,1,4,8) -178.6718 estimate D2E/DX2 ! ! D23 D(3,1,4,9) -48.3617 estimate D2E/DX2 ! ! D24 D(3,1,4,16) -71.0686 estimate D2E/DX2 ! ! D25 D(11,1,4,7) 76.4081 estimate D2E/DX2 ! ! D26 D(11,1,4,8) -130.3024 estimate D2E/DX2 ! ! D27 D(11,1,4,9) 0.0077 estimate D2E/DX2 ! ! D28 D(11,1,4,16) -22.6992 estimate D2E/DX2 ! ! D29 D(13,1,4,7) 96.0016 estimate D2E/DX2 ! ! D30 D(13,1,4,8) -110.7089 estimate D2E/DX2 ! ! D31 D(13,1,4,9) 19.6012 estimate D2E/DX2 ! ! D32 D(13,1,4,16) -3.1057 estimate D2E/DX2 ! ! D33 D(2,1,11,5) 141.3214 estimate D2E/DX2 ! ! D34 D(2,1,11,6) 83.1742 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1344 estimate D2E/DX2 ! ! D36 D(2,1,11,14) 114.1874 estimate D2E/DX2 ! ! D37 D(4,1,11,5) -95.5597 estimate D2E/DX2 ! ! D38 D(4,1,11,6) -153.7069 estimate D2E/DX2 ! ! D39 D(4,1,11,9) -0.0155 estimate D2E/DX2 ! ! D40 D(4,1,11,14) -122.6937 estimate D2E/DX2 ! ! D41 D(12,1,11,5) -119.2559 estimate D2E/DX2 ! ! D42 D(12,1,11,6) -177.4031 estimate D2E/DX2 ! ! D43 D(12,1,11,9) -23.7117 estimate D2E/DX2 ! ! D44 D(12,1,11,14) -146.3899 estimate D2E/DX2 ! ! D45 D(15,1,11,5) -145.3166 estimate D2E/DX2 ! ! D46 D(15,1,11,6) 156.5363 estimate D2E/DX2 ! ! D47 D(15,1,11,9) -49.7723 estimate D2E/DX2 ! ! D48 D(15,1,11,14) -172.4505 estimate D2E/DX2 ! ! D49 D(2,1,12,7) -141.3121 estimate D2E/DX2 ! ! D50 D(2,1,12,8) -83.1568 estimate D2E/DX2 ! ! D51 D(2,1,12,9) 123.0973 estimate D2E/DX2 ! ! D52 D(2,1,12,16) -114.2109 estimate D2E/DX2 ! ! D53 D(3,1,12,7) 95.5758 estimate D2E/DX2 ! ! D54 D(3,1,12,8) 153.7311 estimate D2E/DX2 ! ! D55 D(3,1,12,9) -0.0148 estimate D2E/DX2 ! ! D56 D(3,1,12,16) 122.677 estimate D2E/DX2 ! ! D57 D(11,1,12,7) 119.3055 estimate D2E/DX2 ! ! D58 D(11,1,12,8) 177.4608 estimate D2E/DX2 ! ! D59 D(11,1,12,9) 23.7149 estimate D2E/DX2 ! ! D60 D(11,1,12,16) 146.4067 estimate D2E/DX2 ! ! D61 D(13,1,12,7) 145.3657 estimate D2E/DX2 ! ! D62 D(13,1,12,8) -156.4789 estimate D2E/DX2 ! ! D63 D(13,1,12,9) 49.7752 estimate D2E/DX2 ! ! D64 D(13,1,12,16) 172.467 estimate D2E/DX2 ! ! D65 D(1,3,9,4) -23.7112 estimate D2E/DX2 ! ! D66 D(1,3,9,7) -49.7635 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.1226 estimate D2E/DX2 ! ! D68 D(1,3,9,12) -0.0148 estimate D2E/DX2 ! ! D69 D(6,3,9,4) -146.38 estimate D2E/DX2 ! ! D70 D(6,3,9,7) -172.4324 estimate D2E/DX2 ! ! D71 D(6,3,9,10) 114.2085 estimate D2E/DX2 ! ! D72 D(6,3,9,12) -122.6837 estimate D2E/DX2 ! ! D73 D(13,3,9,4) -119.2511 estimate D2E/DX2 ! ! D74 D(13,3,9,7) -145.3034 estimate D2E/DX2 ! ! D75 D(13,3,9,10) 141.3375 estimate D2E/DX2 ! ! D76 D(13,3,9,12) -95.5547 estimate D2E/DX2 ! ! D77 D(14,3,9,4) -177.3981 estimate D2E/DX2 ! ! D78 D(14,3,9,7) 156.5496 estimate D2E/DX2 ! ! D79 D(14,3,9,10) 83.1905 estimate D2E/DX2 ! ! D80 D(14,3,9,12) -153.7017 estimate D2E/DX2 ! ! D81 D(11,3,13,1) 115.651 estimate D2E/DX2 ! ! D82 D(1,4,9,3) 23.7145 estimate D2E/DX2 ! ! D83 D(1,4,9,5) 49.7725 estimate D2E/DX2 ! ! D84 D(1,4,9,10) 123.0921 estimate D2E/DX2 ! ! D85 D(1,4,9,11) -0.0155 estimate D2E/DX2 ! ! D86 D(8,4,9,3) 146.366 estimate D2E/DX2 ! ! D87 D(8,4,9,5) 172.4239 estimate D2E/DX2 ! ! D88 D(8,4,9,10) -114.2564 estimate D2E/DX2 ! ! D89 D(8,4,9,11) 122.636 estimate D2E/DX2 ! ! D90 D(15,4,9,3) 119.2767 estimate D2E/DX2 ! ! D91 D(15,4,9,5) 145.3346 estimate D2E/DX2 ! ! D92 D(15,4,9,10) -141.3457 estimate D2E/DX2 ! ! D93 D(15,4,9,11) 95.5467 estimate D2E/DX2 ! ! D94 D(16,4,9,3) 177.4376 estimate D2E/DX2 ! ! D95 D(16,4,9,5) -156.5045 estimate D2E/DX2 ! ! D96 D(16,4,9,10) -83.1848 estimate D2E/DX2 ! ! D97 D(16,4,9,11) 153.7076 estimate D2E/DX2 ! ! D98 D(12,4,15,1) -115.619 estimate D2E/DX2 ! ! D99 D(3,5,9,11) 54.2417 estimate D2E/DX2 ! ! D100 D(4,7,9,12) -54.2814 estimate D2E/DX2 ! ! D101 D(4,9,11,1) 0.0077 estimate D2E/DX2 ! ! D102 D(4,9,11,6) 22.7431 estimate D2E/DX2 ! ! D103 D(4,9,11,13) -76.3855 estimate D2E/DX2 ! ! D104 D(4,9,11,14) 130.385 estimate D2E/DX2 ! ! D105 D(7,9,11,1) -19.5703 estimate D2E/DX2 ! ! D106 D(7,9,11,6) 3.1651 estimate D2E/DX2 ! ! D107 D(7,9,11,13) -95.9634 estimate D2E/DX2 ! ! D108 D(7,9,11,14) 110.8071 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -115.9473 estimate D2E/DX2 ! ! D110 D(10,9,11,6) -93.2119 estimate D2E/DX2 ! ! D111 D(10,9,11,13) 167.6596 estimate D2E/DX2 ! ! D112 D(10,9,11,14) 14.43 estimate D2E/DX2 ! ! D113 D(12,9,11,1) 48.3515 estimate D2E/DX2 ! ! D114 D(12,9,11,6) 71.0869 estimate D2E/DX2 ! ! D115 D(12,9,11,13) -28.0416 estimate D2E/DX2 ! ! D116 D(12,9,11,14) 178.7289 estimate D2E/DX2 ! ! D117 D(3,9,12,1) 0.0073 estimate D2E/DX2 ! ! D118 D(3,9,12,8) -22.6894 estimate D2E/DX2 ! ! D119 D(3,9,12,15) 76.3407 estimate D2E/DX2 ! ! D120 D(3,9,12,16) -130.3622 estimate D2E/DX2 ! ! D121 D(5,9,12,1) 19.597 estimate D2E/DX2 ! ! D122 D(5,9,12,8) -3.0997 estimate D2E/DX2 ! ! D123 D(5,9,12,15) 95.9304 estimate D2E/DX2 ! ! D124 D(5,9,12,16) -110.7725 estimate D2E/DX2 ! ! D125 D(10,9,12,1) 115.9472 estimate D2E/DX2 ! ! D126 D(10,9,12,8) 93.2505 estimate D2E/DX2 ! ! D127 D(10,9,12,15) -167.7194 estimate D2E/DX2 ! ! D128 D(10,9,12,16) -14.4223 estimate D2E/DX2 ! ! D129 D(11,9,12,1) -48.3511 estimate D2E/DX2 ! ! D130 D(11,9,12,8) -71.0478 estimate D2E/DX2 ! ! D131 D(11,9,12,15) 27.9823 estimate D2E/DX2 ! ! D132 D(11,9,12,16) -178.7206 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 1.440267 -0.000456 -0.304737 2 1 0 1.803703 -0.000793 -1.317501 3 6 0 1.069909 -1.208369 0.253859 4 6 0 1.070834 1.207733 0.253461 5 1 0 0.894897 -1.275428 1.310282 6 1 0 1.357607 -2.129551 -0.218047 7 1 0 0.896094 1.275561 1.309857 8 1 0 1.358331 2.128593 -0.219204 9 6 0 -1.440446 0.000427 0.304778 10 1 0 -1.803584 0.000366 1.317647 11 6 0 -1.070710 -1.207655 -0.253847 12 6 0 -1.069971 1.208263 -0.253424 13 1 0 -0.895822 -1.274713 -1.310307 14 1 0 -1.359008 -2.128720 0.217898 15 1 0 -0.894062 1.275534 -1.309669 16 1 0 -1.357456 2.129488 0.218503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381394 2.113260 0.000000 4 C 1.381227 2.113186 2.416103 0.000000 5 H 2.128678 3.058736 1.072919 2.704425 0.000000 6 H 2.132462 2.437091 1.074263 3.382606 1.810916 7 H 2.128675 3.058732 2.704672 1.072896 2.550989 8 H 2.132341 2.436985 3.382646 1.074267 3.760513 9 C 2.944490 3.627161 2.786694 2.786889 2.844762 10 H 3.626942 4.467273 3.293881 3.294315 2.984880 11 C 2.786561 3.293953 2.200003 3.267671 2.512907 12 C 2.786563 3.294250 3.267497 2.199996 3.531941 13 H 2.844681 2.985023 2.512989 3.532088 3.173982 14 H 3.555081 4.109534 2.597687 4.127629 2.646035 15 H 2.843789 2.984462 3.531512 2.511731 4.070863 16 H 3.554954 4.109785 4.127304 2.597585 4.225935 6 7 8 9 10 6 H 0.000000 7 H 3.760621 0.000000 8 H 4.258144 1.810899 0.000000 9 C 3.555173 2.845272 3.554828 0.000000 10 H 4.109505 2.985707 4.109619 1.075998 0.000000 11 C 2.597672 3.532683 4.126983 1.381386 2.113294 12 C 4.127396 2.512726 2.597081 1.381199 2.113166 13 H 2.646077 4.071869 4.225423 2.128638 3.058758 14 H 2.751372 4.226936 5.069487 2.132474 2.437232 15 H 4.225667 3.172787 2.643880 2.128585 3.058770 16 H 5.069670 2.645512 2.750834 2.132424 2.437275 11 12 13 14 15 11 C 0.000000 12 C 2.415918 0.000000 13 H 1.072936 2.704164 0.000000 14 H 1.074253 3.382476 1.810878 0.000000 15 H 2.704106 1.072904 2.550248 3.760130 0.000000 16 H 3.382582 1.074252 3.760180 4.258208 1.810878 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 1.440267 -0.000456 -0.304737 2 1 0 1.803703 -0.000793 -1.317501 3 6 0 1.069909 -1.208369 0.253859 4 6 0 1.070834 1.207733 0.253461 5 1 0 0.894897 -1.275428 1.310282 6 1 0 1.357607 -2.129551 -0.218047 7 1 0 0.896094 1.275561 1.309857 8 1 0 1.358331 2.128593 -0.219204 9 6 0 -1.440446 0.000427 0.304778 10 1 0 -1.803584 0.000366 1.317647 11 6 0 -1.070710 -1.207655 -0.253847 12 6 0 -1.069971 1.208263 -0.253424 13 1 0 -0.895822 -1.274713 -1.310307 14 1 0 -1.359008 -2.128720 0.217898 15 1 0 -0.894062 1.275534 -1.309669 16 1 0 -1.357456 2.129488 0.218503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616571 3.6639347 2.3300468 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7207352517 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairtsoptmodredundantopt.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=4687201. SCF Done: E(RHF) = -231.615185218 A.U. after 1 cycles Convg = 0.2728D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50422 -0.49621 Alpha occ. eigenvalues -- -0.47969 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28177 0.28800 0.31313 Alpha virt. eigenvalues -- 0.31972 0.32724 0.32985 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38743 0.38747 0.41750 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58634 0.87530 0.88083 0.88581 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08352 1.11643 1.13243 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30019 1.30330 1.31630 1.33879 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46201 1.51033 1.60785 1.64799 1.65632 Alpha virt. eigenvalues -- 1.75803 1.86358 1.97258 2.23366 2.26213 Alpha virt. eigenvalues -- 2.66220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272774 0.405902 0.441193 0.441393 -0.051652 -0.046118 2 H 0.405902 0.464224 -0.040909 -0.040911 0.002195 -0.002140 3 C 0.441193 -0.040909 5.304021 -0.105970 0.397088 0.389699 4 C 0.441393 -0.040911 -0.105970 5.304226 0.000593 0.003064 5 H -0.051652 0.002195 0.397088 0.000593 0.469712 -0.023620 6 H -0.046118 -0.002140 0.389699 0.003064 -0.023620 0.470975 7 H -0.051631 0.002194 0.000586 0.397110 0.001810 -0.000016 8 H -0.046137 -0.002142 0.003065 0.389709 -0.000016 -0.000058 9 C -0.038475 0.000026 -0.036289 -0.036267 -0.003740 0.000512 10 H 0.000026 0.000003 0.000134 0.000131 0.000266 -0.000007 11 C -0.036299 0.000131 0.096569 -0.016858 -0.011851 -0.006582 12 C -0.036307 0.000133 -0.016854 0.096226 0.000322 0.000124 13 H -0.003740 0.000265 -0.011845 0.000322 0.000523 -0.000244 14 H 0.000512 -0.000007 -0.006578 0.000124 -0.000245 -0.000047 15 H -0.003750 0.000266 0.000324 -0.011884 0.000002 -0.000005 16 H 0.000513 -0.000007 0.000123 -0.006569 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051631 -0.046137 -0.038475 0.000026 -0.036299 -0.036307 2 H 0.002194 -0.002142 0.000026 0.000003 0.000131 0.000133 3 C 0.000586 0.003065 -0.036289 0.000134 0.096569 -0.016854 4 C 0.397110 0.389709 -0.036267 0.000131 -0.016858 0.096226 5 H 0.001810 -0.000016 -0.003740 0.000266 -0.011851 0.000322 6 H -0.000016 -0.000058 0.000512 -0.000007 -0.006582 0.000124 7 H 0.469639 -0.023621 -0.003741 0.000265 0.000321 -0.011842 8 H -0.023621 0.470986 0.000514 -0.000007 0.000124 -0.006581 9 C -0.003741 0.000514 5.272702 0.405896 0.441210 0.441394 10 H 0.000265 -0.000007 0.405896 0.464237 -0.040901 -0.040916 11 C 0.000321 0.000124 0.441210 -0.040901 5.304051 -0.106013 12 C -0.011842 -0.006581 0.441394 -0.040916 -0.106013 5.304213 13 H 0.000002 -0.000005 -0.051657 0.002195 0.397089 0.000585 14 H -0.000005 0.000000 -0.046114 -0.002141 0.389702 0.003066 15 H 0.000524 -0.000247 -0.051650 0.002195 0.000588 0.397115 16 H -0.000247 -0.000047 -0.046111 -0.002139 0.003064 0.389720 13 14 15 16 1 C -0.003740 0.000512 -0.003750 0.000513 2 H 0.000265 -0.000007 0.000266 -0.000007 3 C -0.011845 -0.006578 0.000324 0.000123 4 C 0.000322 0.000124 -0.011884 -0.006569 5 H 0.000523 -0.000245 0.000002 -0.000005 6 H -0.000244 -0.000047 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000524 -0.000247 8 H -0.000005 0.000000 -0.000247 -0.000047 9 C -0.051657 -0.046114 -0.051650 -0.046111 10 H 0.002195 -0.002141 0.002195 -0.002139 11 C 0.397089 0.389702 0.000588 0.003064 12 C 0.000585 0.003066 0.397115 0.389720 13 H 0.469735 -0.023627 0.001812 -0.000016 14 H -0.023627 0.470974 -0.000016 -0.000058 15 H 0.001812 -0.000016 0.469682 -0.023620 16 H -0.000016 -0.000058 -0.023620 0.470932 Mulliken atomic charges: 1 1 C -0.248202 2 H 0.210777 3 C -0.414358 4 C -0.414439 5 H 0.218619 6 H 0.214463 7 H 0.218651 8 H 0.214465 9 C -0.248210 10 H 0.210765 11 C -0.414345 12 C -0.414386 13 H 0.218607 14 H 0.214460 15 H 0.218665 16 H 0.214468 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037425 3 C 0.018724 4 C 0.018677 9 C -0.037445 11 C 0.018722 12 C 0.018747 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0001 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9765 YY= -35.6214 ZZ= -36.6087 XY= 0.0024 XZ= -1.9064 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2410 YY= 3.1142 ZZ= 2.1269 XY= 0.0024 XZ= -1.9064 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0034 ZZZ= 0.0021 XYY= -0.0020 XXY= -0.0092 XXZ= 0.0012 XZZ= 0.0032 YZZ= 0.0014 YYZ= -0.0009 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9056 YYYY= -307.7837 ZZZZ= -87.0834 XXXY= 0.0149 XXXZ= -13.5722 YYYX= -0.0005 YYYZ= 0.0017 ZZZX= -2.5954 ZZZY= 0.0030 XXYY= -116.4180 XXZZ= -78.7496 YYZZ= -68.7564 XXYZ= 0.0053 YYXZ= -4.1311 ZZXY= 0.0054 N-N= 2.277207352517D+02 E-N=-9.937142684664D+02 KE= 2.311159031067D+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 0.000027541 -0.000044967 0.000004406 2 1 -0.000023689 0.000003506 -0.000003492 3 6 -0.011017242 0.000040593 -0.002635457 4 6 -0.010948609 0.000026581 -0.002599361 5 1 -0.000015323 0.000005580 -0.000008508 6 1 -0.000007201 -0.000000832 0.000008597 7 1 -0.000020121 -0.000020873 0.000002631 8 1 0.000024028 -0.000003296 0.000023456 9 6 0.000045704 -0.000041964 0.000027246 10 1 -0.000021180 0.000001353 -0.000012916 11 6 0.011005246 0.000004024 0.002614055 12 6 0.010965313 0.000042289 0.002556236 13 1 0.000017495 0.000005877 0.000022045 14 1 0.000010635 -0.000007288 0.000002592 15 1 -0.000050115 -0.000012345 -0.000006509 16 1 0.000007518 0.000001763 0.000004980 ------------------------------------------------------------------- Cartesian Forces: Max 0.011017242 RMS 0.003258624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002330969 RMS 0.000461725 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440203 -0.000417 -0.304766 2 1 0 1.803645 -0.000760 -1.317527 3 6 0 1.069636 -1.208407 0.253835 4 6 0 1.070833 1.207796 0.253463 5 1 0 0.894764 -1.275512 1.310358 6 1 0 1.357489 -2.129681 -0.218114 7 1 0 0.896104 1.275620 1.309874 8 1 0 1.358349 2.128653 -0.219194 9 6 0 -1.440381 0.000464 0.304807 10 1 0 -1.803524 0.000398 1.317673 11 6 0 -1.070437 -1.207700 -0.253820 12 6 0 -1.069970 1.208327 -0.253427 13 1 0 -0.895695 -1.274781 -1.310383 14 1 0 -1.358888 -2.128855 0.217967 15 1 0 -0.894072 1.275589 -1.309687 16 1 0 -1.357474 2.129548 0.218491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381519 2.113377 0.000000 4 C 1.381243 2.113204 2.416203 0.000000 5 H 2.128848 3.058895 1.072997 2.704597 0.000000 6 H 2.132631 2.437226 1.074403 3.382796 1.811062 7 H 2.128702 3.058760 2.704758 1.072909 2.551132 8 H 2.132360 2.437011 3.382762 1.074266 3.760689 9 C 2.944375 3.627075 2.786423 2.786841 2.844670 10 H 3.626855 4.467209 3.293632 3.294281 2.984754 11 C 2.786296 3.293710 2.199460 3.267567 2.512621 12 C 2.786515 3.294217 3.267389 2.199994 3.532004 13 H 2.844590 2.984898 2.512709 3.532144 3.173960 14 H 3.555055 4.109520 2.597353 4.127717 2.645838 15 H 2.843748 2.984428 3.531429 2.511750 4.070957 16 H 3.554933 4.109774 4.127234 2.597600 4.226013 6 7 8 9 10 6 H 0.000000 7 H 3.760810 0.000000 8 H 4.258334 1.810907 0.000000 9 C 3.555143 2.845232 3.554807 0.000000 10 H 4.109487 2.985673 4.109608 1.075998 0.000000 11 C 2.597335 3.532605 4.126918 1.381515 2.113412 12 C 4.127481 2.512745 2.597096 1.381217 2.113185 13 H 2.645891 4.071957 4.225491 2.128796 3.058908 14 H 2.751158 4.227020 5.069602 2.132647 2.437371 15 H 4.225746 3.172827 2.643917 2.128611 3.058797 16 H 5.069781 2.645548 2.750866 2.132445 2.437303 11 12 13 14 15 11 C 0.000000 12 C 2.416027 0.000000 13 H 1.073015 2.704321 0.000000 14 H 1.074390 3.382672 1.811034 0.000000 15 H 2.704198 1.072916 2.550371 3.760322 0.000000 16 H 3.382705 1.074251 3.760340 4.258404 1.810888 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 -1.440203 0.000440 -0.304766 2 1 0 -1.803645 0.000786 -1.317528 3 6 0 -1.069627 1.208428 0.253835 4 6 0 -1.070842 -1.207775 0.253463 5 1 0 -0.894754 1.275531 1.310358 6 1 0 -1.357473 2.129704 -0.218114 7 1 0 -0.896114 -1.275600 1.309873 8 1 0 -1.358365 -2.128630 -0.219195 9 6 0 1.440381 -0.000462 0.304806 10 1 0 1.803524 -0.000398 1.317673 11 6 0 1.070446 1.207705 -0.253820 12 6 0 1.069961 -1.208322 -0.253427 13 1 0 0.895704 1.274788 -1.310383 14 1 0 1.358904 2.128858 0.217967 15 1 0 0.894063 -1.275583 -1.309687 16 1 0 1.357458 -2.129545 0.218491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612744 3.6644437 2.3301717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7199051344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196844 A.U. after 12 cycles Convg = 0.9727D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008560 -0.000012011 0.000057880 2 1 -0.000025410 -0.000000322 -0.000001536 3 6 -0.011036502 -0.000009010 -0.002658871 4 6 -0.010867629 -0.000046847 -0.002607303 5 1 0.000004394 0.000013153 -0.000063601 6 1 -0.000032374 0.000086180 0.000055229 7 1 -0.000028449 -0.000022052 -0.000009932 8 1 0.000020637 -0.000003158 0.000019393 9 6 0.000064773 -0.000010871 -0.000025420 10 1 -0.000019453 -0.000002047 -0.000014624 11 6 0.011024704 -0.000036441 0.002635404 12 6 0.010884177 -0.000033991 0.002564157 13 1 -0.000001747 0.000010505 0.000077865 14 1 0.000035384 0.000078135 -0.000043897 15 1 -0.000041810 -0.000013208 0.000006089 16 1 0.000010745 0.000001985 0.000009165 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036502 RMS 0.003251144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002319477 RMS 0.000458522 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440203 -0.000495 -0.304766 2 1 0 1.803645 -0.000826 -1.317527 3 6 0 1.069908 -1.208432 0.253861 4 6 0 1.070561 1.207771 0.253438 5 1 0 0.894907 -1.275487 1.310298 6 1 0 1.357626 -2.129611 -0.218037 7 1 0 0.895961 1.275645 1.309933 8 1 0 1.358212 2.128723 -0.219271 9 6 0 -1.440381 0.000389 0.304807 10 1 0 -1.803524 0.000334 1.317673 11 6 0 -1.070708 -1.207718 -0.253850 12 6 0 -1.069699 1.208309 -0.253397 13 1 0 -0.895832 -1.274768 -1.310325 14 1 0 -1.359026 -2.128780 0.217885 15 1 0 -0.893936 1.275602 -1.309745 16 1 0 -1.357335 2.129624 0.218572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381410 2.113278 0.000000 4 C 1.381352 2.113303 2.416203 0.000000 5 H 2.128705 3.058763 1.072931 2.704511 0.000000 6 H 2.132481 2.437117 1.074262 3.382723 1.810924 7 H 2.128846 3.058891 2.704844 1.072975 2.551132 8 H 2.132511 2.437121 3.382836 1.074407 3.760703 9 C 2.944375 3.627075 2.786645 2.786618 2.844722 10 H 3.626855 4.467209 3.293846 3.294066 2.984846 11 C 2.786513 3.293919 2.200002 3.267562 2.512926 12 C 2.786297 3.294007 3.267394 2.199453 3.531864 13 H 2.844641 2.984989 2.513008 3.532005 3.174022 14 H 3.555059 4.109522 2.597702 4.127558 2.646071 15 H 2.843697 2.984338 3.531568 2.511451 4.070951 16 H 3.554928 4.109771 4.127393 2.597251 4.226020 6 7 8 9 10 6 H 0.000000 7 H 3.760797 0.000000 8 H 4.258334 1.811045 0.000000 9 C 3.555152 2.845180 3.554798 0.000000 10 H 4.109494 2.985582 4.109601 1.075998 0.000000 11 C 2.597687 3.532746 4.127068 1.381404 2.113314 12 C 4.127331 2.512440 2.596744 1.381328 2.113283 13 H 2.646114 4.071963 4.225502 2.128664 3.058786 14 H 2.751405 4.227013 5.069598 2.132495 2.437260 15 H 4.225734 3.172765 2.643694 2.128743 3.058919 16 H 5.069785 2.645315 2.750619 2.132598 2.437414 11 12 13 14 15 11 C 0.000000 12 C 2.416027 0.000000 13 H 1.072948 2.704256 0.000000 14 H 1.074252 3.382599 1.810887 0.000000 15 H 2.704264 1.072982 2.550372 3.760290 0.000000 16 H 3.382778 1.074389 3.760372 4.258404 1.811034 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 1.440203 -0.000473 -0.304766 2 1 0 1.803645 -0.000801 -1.317528 3 6 0 1.069915 -1.208412 0.253861 4 6 0 1.070553 1.207791 0.253437 5 1 0 0.894915 -1.275468 1.310298 6 1 0 1.357639 -2.129589 -0.218037 7 1 0 0.895953 1.275663 1.309933 8 1 0 1.358199 2.128745 -0.219272 9 6 0 -1.440381 0.000393 0.304806 10 1 0 -1.803524 0.000335 1.317673 11 6 0 -1.070701 -1.207712 -0.253850 12 6 0 -1.069706 1.208315 -0.253397 13 1 0 -0.895824 -1.274761 -1.310325 14 1 0 -1.359013 -2.128775 0.217885 15 1 0 -0.893944 1.275610 -1.309745 16 1 0 -1.357349 2.129628 0.218572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612743 3.6644438 2.3301718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7199047619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196764 A.U. after 12 cycles Convg = 0.4992D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008529 -0.000077812 0.000057940 2 1 -0.000025385 0.000007345 -0.000001529 3 6 -0.010936161 0.000113999 -0.002643380 4 6 -0.010967936 0.000076013 -0.002622794 5 1 -0.000023650 0.000006748 -0.000021067 6 1 -0.000010605 -0.000000965 0.000004525 7 1 -0.000000381 -0.000028493 -0.000052443 8 1 -0.000001099 -0.000090201 0.000070109 9 6 0.000064786 -0.000072944 -0.000025536 10 1 -0.000019434 0.000004769 -0.000014622 11 6 0.010924073 0.000080375 0.002621970 12 6 0.010984794 0.000082597 0.002577903 13 1 0.000025823 0.000006728 0.000034640 14 1 0.000013874 -0.000007506 0.000006779 15 1 -0.000069420 -0.000016984 0.000049037 16 1 0.000032193 -0.000083669 -0.000041530 ------------------------------------------------------------------- Cartesian Forces: Max 0.010984794 RMS 0.003251197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002309005 RMS 0.000458537 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 --- -0.02326 0.00454 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03354 0.03812 0.03855 0.03920 Eigenvalues --- 0.04143 0.04219 0.04425 0.04914 0.04927 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06581 0.06712 0.09483 0.09884 Eigenvalues --- 0.10292 0.10374 0.12327 0.25377 0.25540 Eigenvalues --- 0.25726 0.26712 0.27796 0.28261 0.28827 Eigenvalues --- 0.28829 0.32189 0.32757 0.33118 0.33525 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31184 -0.31166 0.23762 -0.23748 0.23683 R13 R24 R21 R18 R12 1 -0.23664 0.16373 -0.16359 0.16085 -0.16081 RFO step: Lambda0=1.494982491D-08 Lambda=-4.99223579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853336 RMS(Int)= 0.00010909 Iteration 2 RMS(Cart)= 0.00007563 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00130 -0.00130 2.03204 R2 2.61046 0.00058 0.00000 0.00281 0.00269 2.61314 R3 2.61014 0.00061 0.00000 0.00297 0.00284 2.61298 R4 5.26584 -0.00135 0.00000 -0.07025 -0.07021 5.19563 R5 5.26584 -0.00133 0.00000 -0.07027 -0.07022 5.19562 R6 5.37567 -0.00057 0.00000 -0.03459 -0.03458 5.34109 R7 5.37398 -0.00055 0.00000 -0.03423 -0.03423 5.33975 R8 2.02752 0.00039 0.00000 0.00084 0.00085 2.02837 R9 2.03006 0.00059 0.00000 0.00068 0.00063 2.03069 R10 5.26609 -0.00137 0.00000 -0.07073 -0.07069 5.19540 R11 4.15740 -0.00233 0.00000 -0.10184 -0.10185 4.05556 R12 4.74886 -0.00112 0.00000 -0.05875 -0.05874 4.69012 R13 4.90892 -0.00137 0.00000 -0.07367 -0.07364 4.83528 R14 2.02748 0.00039 0.00000 0.00084 0.00085 2.02833 R15 2.03007 0.00058 0.00000 0.00068 0.00064 2.03071 R16 5.26646 -0.00136 0.00000 -0.07079 -0.07074 5.19571 R17 4.15739 -0.00232 0.00000 -0.10199 -0.10199 4.05540 R18 4.74648 -0.00109 0.00000 -0.05846 -0.05846 4.68803 R19 4.90872 -0.00136 0.00000 -0.07377 -0.07374 4.83499 R20 5.37582 -0.00057 0.00000 -0.03544 -0.03544 5.34039 R21 4.74871 -0.00115 0.00000 -0.05981 -0.05982 4.68888 R22 4.90889 -0.00139 0.00000 -0.07378 -0.07375 4.83513 R23 5.37678 -0.00057 0.00000 -0.03537 -0.03537 5.34142 R24 4.74836 -0.00114 0.00000 -0.05975 -0.05977 4.68860 R25 4.90777 -0.00137 0.00000 -0.07380 -0.07377 4.83400 R26 2.03334 -0.00001 0.00000 -0.00118 -0.00118 2.03216 R27 2.61044 0.00062 0.00000 0.00283 0.00271 2.61316 R28 2.61009 0.00065 0.00000 0.00299 0.00287 2.61296 R29 2.02755 0.00039 0.00000 0.00085 0.00087 2.02842 R30 2.03004 0.00058 0.00000 0.00065 0.00059 2.03064 R31 2.02749 0.00038 0.00000 0.00086 0.00088 2.02837 R32 2.03004 0.00058 0.00000 0.00065 0.00060 2.03064 A1 2.06110 0.00003 0.00000 0.00001 0.00000 2.06109 A2 2.06122 0.00003 0.00000 -0.00001 -0.00002 2.06119 A3 1.89802 0.00006 0.00000 0.00126 0.00125 1.89927 A4 1.89836 0.00005 0.00000 0.00122 0.00122 1.89958 A5 1.51529 -0.00008 0.00000 -0.00231 -0.00229 1.51300 A6 1.51555 -0.00008 0.00000 -0.00234 -0.00232 1.51324 A7 2.12909 -0.00015 0.00000 -0.00487 -0.00503 2.12407 A8 1.70150 0.00000 0.00000 -0.00321 -0.00318 1.69831 A9 1.89143 0.00000 0.00000 -0.00373 -0.00378 1.88765 A10 1.70172 0.00000 0.00000 -0.00327 -0.00324 1.69848 A11 1.89129 0.00001 0.00000 -0.00376 -0.00381 1.88748 A12 0.89673 0.00044 0.00000 0.01262 0.01271 0.90945 A13 1.00174 0.00042 0.00000 0.01187 0.01190 1.01364 A14 1.00159 0.00042 0.00000 0.01189 0.01191 1.01350 A15 0.92977 0.00032 0.00000 0.00917 0.00915 0.93892 A16 2.09040 -0.00002 0.00000 -0.00148 -0.00174 2.08866 A17 2.09483 -0.00020 0.00000 -0.00796 -0.00810 2.08673 A18 1.44003 0.00001 0.00000 0.00323 0.00321 1.44324 A19 2.15903 0.00039 0.00000 0.01427 0.01434 2.17337 A20 2.00713 -0.00015 0.00000 -0.00717 -0.00753 1.99960 A21 2.07558 0.00061 0.00000 0.02287 0.02287 2.09845 A22 1.40906 0.00024 0.00000 0.01122 0.01117 1.42023 A23 2.24112 0.00051 0.00000 0.01838 0.01846 2.25958 A24 1.48411 0.00010 0.00000 0.00512 0.00511 1.48923 A25 1.51128 0.00014 0.00000 0.00907 0.00905 1.52033 A26 0.82053 0.00039 0.00000 0.01169 0.01175 0.83228 A27 0.81155 0.00041 0.00000 0.01086 0.01095 0.82250 A28 0.72367 0.00035 0.00000 0.00925 0.00927 0.73295 A29 2.09068 -0.00003 0.00000 -0.00151 -0.00177 2.08891 A30 2.09488 -0.00020 0.00000 -0.00800 -0.00814 2.08674 A31 1.43994 0.00000 0.00000 0.00323 0.00321 1.44315 A32 2.15915 0.00038 0.00000 0.01429 0.01436 2.17351 A33 2.00713 -0.00015 0.00000 -0.00716 -0.00752 1.99961 A34 2.07561 0.00061 0.00000 0.02295 0.02295 2.09856 A35 1.40865 0.00024 0.00000 0.01130 0.01126 1.41991 A36 2.24031 0.00052 0.00000 0.01847 0.01855 2.25886 A37 1.48308 0.00011 0.00000 0.00517 0.00517 1.48825 A38 1.51084 0.00015 0.00000 0.00914 0.00911 1.51996 A39 0.82062 0.00039 0.00000 0.01172 0.01178 0.83239 A40 0.81151 0.00041 0.00000 0.01089 0.01098 0.82249 A41 0.72386 0.00035 0.00000 0.00925 0.00927 0.73313 A42 0.89673 0.00043 0.00000 0.01269 0.01278 0.90951 A43 1.00165 0.00043 0.00000 0.01233 0.01237 1.01402 A44 1.89779 0.00006 0.00000 0.00117 0.00116 1.89895 A45 1.70148 0.00000 0.00000 -0.00307 -0.00304 1.69845 A46 1.00162 0.00043 0.00000 0.01234 0.01238 1.01399 A47 1.89808 0.00006 0.00000 0.00114 0.00113 1.89921 A48 1.70139 0.00000 0.00000 -0.00302 -0.00299 1.69840 A49 0.92978 0.00035 0.00000 0.01004 0.01004 0.93982 A50 1.51508 -0.00008 0.00000 -0.00246 -0.00244 1.51263 A51 1.89110 0.00003 0.00000 -0.00315 -0.00319 1.88791 A52 1.51542 -0.00008 0.00000 -0.00249 -0.00247 1.51295 A53 1.89124 0.00003 0.00000 -0.00312 -0.00316 1.88808 A54 2.06116 0.00002 0.00000 0.00003 0.00001 2.06117 A55 2.06123 0.00002 0.00000 0.00002 0.00000 2.06122 A56 2.12886 -0.00013 0.00000 -0.00484 -0.00498 2.12389 A57 0.82058 0.00040 0.00000 0.01191 0.01199 0.83257 A58 0.81158 0.00040 0.00000 0.01084 0.01092 0.82250 A59 1.44012 0.00000 0.00000 0.00306 0.00303 1.44315 A60 2.24119 0.00051 0.00000 0.01837 0.01845 2.25964 A61 0.72370 0.00035 0.00000 0.00915 0.00918 0.73288 A62 2.07567 0.00063 0.00000 0.02359 0.02361 2.09928 A63 1.48415 0.00009 0.00000 0.00480 0.00478 1.48893 A64 2.15916 0.00037 0.00000 0.01405 0.01412 2.17328 A65 1.40911 0.00027 0.00000 0.01208 0.01206 1.42117 A66 1.51130 0.00015 0.00000 0.00913 0.00911 1.52041 A67 2.09033 -0.00009 0.00000 -0.00234 -0.00264 2.08769 A68 2.09488 -0.00019 0.00000 -0.00804 -0.00817 2.08671 A69 2.00705 -0.00010 0.00000 -0.00641 -0.00677 2.00028 A70 0.82060 0.00040 0.00000 0.01194 0.01201 0.83261 A71 0.81160 0.00040 0.00000 0.01087 0.01095 0.82256 A72 1.44017 -0.00001 0.00000 0.00304 0.00301 1.44319 A73 2.24100 0.00051 0.00000 0.01842 0.01850 2.25950 A74 0.72382 0.00034 0.00000 0.00916 0.00919 0.73300 A75 2.07433 0.00064 0.00000 0.02380 0.02382 2.09814 A76 1.48380 0.00009 0.00000 0.00481 0.00480 1.48860 A77 2.15959 0.00036 0.00000 0.01405 0.01411 2.17371 A78 1.40752 0.00029 0.00000 0.01227 0.01225 1.41977 A79 1.51130 0.00015 0.00000 0.00916 0.00914 1.52044 A80 2.09056 -0.00010 0.00000 -0.00235 -0.00264 2.08792 A81 2.09508 -0.00018 0.00000 -0.00809 -0.00822 2.08685 A82 2.00710 -0.00010 0.00000 -0.00642 -0.00678 2.00032 D1 2.92595 -0.00045 0.00000 -0.01989 -0.01987 2.90608 D2 0.25131 0.00049 0.00000 0.02213 0.02209 0.27340 D3 -2.02405 -0.00007 0.00000 0.00056 0.00055 -2.02349 D4 -1.62722 0.00013 0.00000 0.00430 0.00433 -1.62289 D5 -0.48905 -0.00083 0.00000 -0.04033 -0.04029 -0.52934 D6 3.11950 0.00011 0.00000 0.00170 0.00167 3.12116 D7 0.84414 -0.00045 0.00000 -0.01987 -0.01986 0.82427 D8 1.24096 -0.00024 0.00000 -0.01614 -0.01609 1.22487 D9 -1.33306 -0.00038 0.00000 -0.02053 -0.02050 -1.35356 D10 2.27549 0.00056 0.00000 0.02150 0.02146 2.29695 D11 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00005 D12 0.39696 0.00021 0.00000 0.00366 0.00370 0.40065 D13 -1.67490 -0.00053 0.00000 -0.02483 -0.02481 -1.69971 D14 1.93365 0.00041 0.00000 0.01719 0.01714 1.95079 D15 -0.34171 -0.00015 0.00000 -0.00438 -0.00439 -0.34610 D16 0.05512 0.00005 0.00000 -0.00065 -0.00062 0.05450 D17 -2.92565 0.00044 0.00000 0.01997 0.01994 -2.90571 D18 -0.25024 -0.00049 0.00000 -0.02224 -0.02220 -0.27244 D19 2.02410 0.00008 0.00000 -0.00057 -0.00056 2.02353 D20 1.62779 -0.00013 0.00000 -0.00434 -0.00437 1.62342 D21 0.48937 0.00082 0.00000 0.04040 0.04036 0.52973 D22 -3.11841 -0.00011 0.00000 -0.00181 -0.00178 -3.12019 D23 -0.84407 0.00045 0.00000 0.01986 0.01985 -0.82422 D24 -1.24038 0.00024 0.00000 0.01610 0.01605 -1.22433 D25 1.33357 0.00037 0.00000 0.02061 0.02058 1.35415 D26 -2.27421 -0.00057 0.00000 -0.02160 -0.02157 -2.29577 D27 0.00013 0.00000 0.00000 0.00007 0.00007 0.00020 D28 -0.39618 -0.00021 0.00000 -0.00370 -0.00373 -0.39991 D29 1.67554 0.00052 0.00000 0.02490 0.02488 1.70043 D30 -1.93223 -0.00041 0.00000 -0.01731 -0.01726 -1.94950 D31 0.34211 0.00015 0.00000 0.00437 0.00437 0.34648 D32 -0.05420 -0.00006 0.00000 0.00060 0.00057 -0.05363 D33 2.46652 -0.00004 0.00000 -0.00277 -0.00278 2.46374 D34 1.45166 -0.00013 0.00000 -0.00430 -0.00431 1.44735 D35 -2.14910 -0.00005 0.00000 0.00100 0.00101 -2.14809 D36 1.99295 0.00002 0.00000 0.00254 0.00257 1.99552 D37 -1.66783 0.00001 0.00000 -0.00390 -0.00393 -1.67176 D38 -2.68269 -0.00008 0.00000 -0.00544 -0.00546 -2.68815 D39 -0.00027 0.00001 0.00000 -0.00014 -0.00013 -0.00040 D40 -2.14141 0.00007 0.00000 0.00140 0.00143 -2.13998 D41 -2.08141 0.00008 0.00000 0.00054 0.00056 -2.08084 D42 -3.09627 -0.00001 0.00000 -0.00099 -0.00097 -3.09724 D43 -0.41385 0.00007 0.00000 0.00431 0.00436 -0.40949 D44 -2.55499 0.00014 0.00000 0.00585 0.00592 -2.54907 D45 -2.53625 0.00004 0.00000 -0.00031 -0.00029 -2.53654 D46 2.73207 -0.00005 0.00000 -0.00184 -0.00182 2.73025 D47 -0.86869 0.00004 0.00000 0.00346 0.00351 -0.86518 D48 -3.00983 0.00010 0.00000 0.00500 0.00507 -3.00476 D49 -2.46636 0.00004 0.00000 0.00280 0.00281 -2.46355 D50 -1.45136 0.00013 0.00000 0.00431 0.00432 -1.44703 D51 2.14845 0.00005 0.00000 -0.00094 -0.00096 2.14750 D52 -1.99336 -0.00002 0.00000 -0.00255 -0.00258 -1.99594 D53 1.66811 -0.00001 0.00000 0.00390 0.00392 1.67203 D54 2.68311 0.00007 0.00000 0.00541 0.00543 2.68855 D55 -0.00026 -0.00001 0.00000 0.00015 0.00015 -0.00011 D56 2.14112 -0.00007 0.00000 -0.00145 -0.00147 2.13964 D57 2.08227 -0.00008 0.00000 -0.00059 -0.00062 2.08166 D58 3.09728 0.00000 0.00000 0.00092 0.00090 3.09817 D59 0.41390 -0.00008 0.00000 -0.00434 -0.00438 0.40952 D60 2.55528 -0.00015 0.00000 -0.00594 -0.00601 2.54927 D61 2.53711 -0.00004 0.00000 0.00026 0.00024 2.53735 D62 -2.73107 0.00004 0.00000 0.00177 0.00175 -2.72932 D63 0.86874 -0.00004 0.00000 -0.00348 -0.00353 0.86521 D64 3.01012 -0.00011 0.00000 -0.00508 -0.00515 3.00496 D65 -0.41384 0.00007 0.00000 0.00448 0.00452 -0.40932 D66 -0.86854 0.00003 0.00000 0.00377 0.00382 -0.86472 D67 -2.14890 -0.00005 0.00000 0.00119 0.00121 -2.14769 D68 -0.00026 -0.00001 0.00000 0.00015 0.00015 -0.00011 D69 -2.55481 0.00014 0.00000 0.00577 0.00583 -2.54898 D70 -3.00951 0.00011 0.00000 0.00506 0.00513 -3.00438 D71 1.99331 0.00002 0.00000 0.00249 0.00252 1.99583 D72 -2.14123 0.00007 0.00000 0.00145 0.00146 -2.13977 D73 -2.08132 0.00009 0.00000 0.00086 0.00089 -2.08044 D74 -2.53602 0.00006 0.00000 0.00016 0.00019 -2.53584 D75 2.46680 -0.00003 0.00000 -0.00242 -0.00243 2.46438 D76 -1.66774 0.00001 0.00000 -0.00346 -0.00348 -1.67123 D77 -3.09618 -0.00001 0.00000 -0.00092 -0.00090 -3.09708 D78 2.73231 -0.00004 0.00000 -0.00162 -0.00160 2.73071 D79 1.45195 -0.00013 0.00000 -0.00420 -0.00421 1.44773 D80 -2.68260 -0.00008 0.00000 -0.00524 -0.00527 -2.68787 D81 2.01849 0.00007 0.00000 -0.00022 -0.00016 2.01833 D82 0.41390 -0.00007 0.00000 -0.00450 -0.00455 0.40935 D83 0.86869 -0.00004 0.00000 -0.00380 -0.00385 0.86485 D84 2.14836 0.00005 0.00000 -0.00115 -0.00116 2.14720 D85 -0.00027 0.00001 0.00000 -0.00014 -0.00013 -0.00040 D86 2.55457 -0.00015 0.00000 -0.00583 -0.00590 2.54867 D87 3.00937 -0.00011 0.00000 -0.00512 -0.00519 3.00417 D88 -1.99415 -0.00002 0.00000 -0.00248 -0.00251 -1.99666 D89 2.14040 -0.00007 0.00000 -0.00146 -0.00148 2.13892 D90 2.08177 -0.00009 0.00000 -0.00088 -0.00091 2.08086 D91 2.53657 -0.00006 0.00000 -0.00018 -0.00020 2.53636 D92 -2.46695 0.00003 0.00000 0.00247 0.00248 -2.46447 D93 1.66760 -0.00001 0.00000 0.00348 0.00351 1.67111 D94 3.09687 0.00000 0.00000 0.00086 0.00084 3.09771 D95 -2.73152 0.00004 0.00000 0.00157 0.00155 -2.72997 D96 -1.45185 0.00013 0.00000 0.00421 0.00423 -1.44762 D97 2.68270 0.00008 0.00000 0.00523 0.00526 2.68796 D98 -2.01793 -0.00008 0.00000 0.00020 0.00014 -2.01779 D99 0.94670 -0.00033 0.00000 -0.01100 -0.01119 0.93551 D100 -0.94739 0.00033 0.00000 0.01110 0.01127 -0.93612 D101 0.00013 0.00000 0.00000 0.00007 0.00007 0.00020 D102 0.39694 0.00019 0.00000 0.00382 0.00385 0.40079 D103 -1.33318 -0.00038 0.00000 -0.02075 -0.02071 -1.35389 D104 2.27565 0.00055 0.00000 0.02150 0.02146 2.29711 D105 -0.34157 -0.00015 0.00000 -0.00409 -0.00410 -0.34566 D106 0.05524 0.00004 0.00000 -0.00034 -0.00032 0.05492 D107 -1.67488 -0.00052 0.00000 -0.02491 -0.02488 -1.69976 D108 1.93395 0.00041 0.00000 0.01734 0.01729 1.95124 D109 -2.02366 -0.00008 0.00000 0.00067 0.00067 -2.02300 D110 -1.62685 0.00011 0.00000 0.00442 0.00445 -1.62241 D111 2.92621 -0.00045 0.00000 -0.02015 -0.02012 2.90610 D112 0.25185 0.00048 0.00000 0.02210 0.02206 0.27391 D113 0.84389 -0.00045 0.00000 -0.01938 -0.01938 0.82452 D114 1.24070 -0.00025 0.00000 -0.01563 -0.01560 1.22510 D115 -0.48942 -0.00082 0.00000 -0.04020 -0.04016 -0.52958 D116 3.11941 0.00011 0.00000 0.00205 0.00202 3.12142 D117 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00005 D118 -0.39600 -0.00019 0.00000 -0.00386 -0.00389 -0.39989 D119 1.33240 0.00038 0.00000 0.02096 0.02092 1.35332 D120 -2.27525 -0.00055 0.00000 -0.02154 -0.02150 -2.29675 D121 0.34203 0.00015 0.00000 0.00408 0.00408 0.34611 D122 -0.05410 -0.00004 0.00000 0.00029 0.00027 -0.05383 D123 1.67430 0.00053 0.00000 0.02511 0.02508 1.69938 D124 -1.93334 -0.00040 0.00000 -0.01739 -0.01734 -1.95069 D125 2.02366 0.00008 0.00000 -0.00068 -0.00067 2.02299 D126 1.62753 -0.00011 0.00000 -0.00446 -0.00449 1.62304 D127 -2.92726 0.00046 0.00000 0.02036 0.02033 -2.90693 D128 -0.25172 -0.00047 0.00000 -0.02214 -0.02210 -0.27381 D129 -0.84389 0.00045 0.00000 0.01938 0.01937 -0.82452 D130 -1.24002 0.00026 0.00000 0.01559 0.01556 -1.22446 D131 0.48838 0.00082 0.00000 0.04041 0.04037 0.52875 D132 -3.11926 -0.00010 0.00000 -0.00209 -0.00205 -3.12132 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050899 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-2.041957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425992 -0.000478 -0.304391 2 1 0 1.790128 -0.000796 -1.316170 3 6 0 1.043119 -1.207947 0.250229 4 6 0 1.043991 1.207335 0.249872 5 1 0 0.884622 -1.279695 1.309403 6 1 0 1.343871 -2.126325 -0.219760 7 1 0 0.885835 1.279818 1.309024 8 1 0 1.344631 2.125380 -0.220862 9 6 0 -1.425790 0.000404 0.304577 10 1 0 -1.789486 0.000360 1.316581 11 6 0 -1.043820 -1.207273 -0.250233 12 6 0 -1.043037 1.207886 -0.249862 13 1 0 -0.886083 -1.278082 -1.309612 14 1 0 -1.345244 -2.125459 0.219630 15 1 0 -0.884459 1.278926 -1.309073 16 1 0 -1.343688 2.126228 0.220196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075310 0.000000 3 C 1.382815 2.113963 0.000000 4 C 1.382730 2.113951 2.415283 0.000000 5 H 2.129274 3.057639 1.073367 2.708011 0.000000 6 H 2.129116 2.432927 1.074597 3.379907 1.807216 7 H 2.129327 3.057673 2.708276 1.073346 2.559513 8 H 2.129053 2.432857 3.379927 1.074607 3.761363 9 C 2.916077 3.601243 2.749287 2.749454 2.826010 10 H 3.600951 4.443536 3.258951 3.259333 2.964700 11 C 2.749411 3.259305 2.146107 3.231005 2.481249 12 C 2.749404 3.259563 3.230849 2.146024 3.512155 13 H 2.826382 2.965402 2.481903 3.512047 3.161430 14 H 3.531274 4.086984 2.558719 4.100839 2.622065 15 H 2.825676 2.964988 3.511626 2.480797 4.066031 16 H 3.531175 4.087231 4.100546 2.558566 4.213318 6 7 8 9 10 6 H 0.000000 7 H 3.761487 0.000000 8 H 4.251705 1.807214 0.000000 9 C 3.531137 2.826557 3.530841 0.000000 10 H 4.086693 2.965537 4.086823 1.075373 0.000000 11 C 2.558643 3.512900 4.100260 1.382823 2.114073 12 C 4.100634 2.481098 2.558045 1.382720 2.114012 13 H 2.622973 4.066915 4.212483 2.128712 3.057358 14 H 2.724776 4.214309 5.049662 2.129084 2.433056 15 H 4.212813 3.160439 2.620978 2.128738 3.057428 16 H 5.049826 2.621589 2.724260 2.129082 2.433127 11 12 13 14 15 11 C 0.000000 12 C 2.415159 0.000000 13 H 1.073395 2.706980 0.000000 14 H 1.074567 3.379784 1.807611 0.000000 15 H 2.706977 1.073369 2.557009 3.760199 0.000000 16 H 3.379860 1.074569 3.760191 4.251687 1.807616 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 1.427085 -0.000534 -0.298942 2 1 0 1.795091 -0.000866 -1.309319 3 6 0 1.042041 -1.207989 0.254206 4 6 0 1.043015 1.207293 0.253857 5 1 0 0.879489 -1.279733 1.312765 6 1 0 1.344552 -2.126379 -0.214630 7 1 0 0.880809 1.279780 1.312397 8 1 0 1.345492 2.125326 -0.215720 9 6 0 -1.427008 0.000464 0.299106 10 1 0 -1.794574 0.000434 1.309711 11 6 0 -1.042967 -1.207227 -0.254241 12 6 0 -1.042085 1.207931 -0.253861 13 1 0 -0.881179 -1.278041 -1.313008 14 1 0 -1.346225 -2.125402 0.214463 15 1 0 -0.879451 1.278968 -1.312457 16 1 0 -1.344495 2.126285 0.215045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681174 3.7774402 2.3750742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9793476306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617173626 A.U. after 11 cycles Convg = 0.6861D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000732598 -0.000020298 0.000539602 2 1 0.000130930 0.000004414 -0.000453330 3 6 -0.007863831 -0.000442171 -0.002229581 4 6 -0.007828681 0.000485371 -0.002223412 5 1 -0.000417901 0.000295652 -0.000110898 6 1 -0.000401903 -0.000297474 -0.000147686 7 1 -0.000419420 -0.000310526 -0.000099162 8 1 -0.000370136 0.000289899 -0.000128703 9 6 -0.000732591 -0.000017712 -0.000383263 10 1 -0.000143306 0.000003289 0.000407693 11 6 0.007820637 -0.000312678 0.002184232 12 6 0.007812842 0.000339268 0.002153410 13 1 0.000459255 0.000186744 0.000139602 14 1 0.000417353 -0.000328399 0.000118129 15 1 0.000392049 -0.000196760 0.000115842 16 1 0.000412106 0.000321380 0.000117526 ------------------------------------------------------------------- Cartesian Forces: Max 0.007863831 RMS 0.002368804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001753331 RMS 0.000360391 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 --- -0.02321 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04931 0.04940 Eigenvalues --- 0.04966 0.05135 0.05664 0.05906 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09516 0.09957 Eigenvalues --- 0.10323 0.10424 0.12444 0.25153 0.25343 Eigenvalues --- 0.25468 0.26570 0.27521 0.28013 0.28534 Eigenvalues --- 0.28639 0.32050 0.32613 0.32932 0.33392 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 0.31229 -0.31218 0.23735 -0.23723 0.23653 R13 R24 R21 R18 R12 1 -0.23636 0.16379 -0.16365 0.16089 -0.16086 RFO step: Lambda0=5.618709791D-09 Lambda=-3.02388575D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857160 RMS(Int)= 0.00010093 Iteration 2 RMS(Cart)= 0.00007242 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00047 0.00000 0.00071 0.00071 2.03275 R2 2.61314 0.00075 0.00000 0.00461 0.00449 2.61764 R3 2.61298 0.00076 0.00000 0.00471 0.00459 2.61757 R4 5.19563 -0.00072 0.00000 -0.06475 -0.06472 5.13091 R5 5.19562 -0.00072 0.00000 -0.06475 -0.06472 5.13090 R6 5.34109 -0.00043 0.00000 -0.03791 -0.03787 5.30322 R7 5.33975 -0.00042 0.00000 -0.03740 -0.03736 5.30240 R8 2.02837 0.00031 0.00000 0.00135 0.00130 2.02967 R9 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R10 5.19540 -0.00073 0.00000 -0.06513 -0.06510 5.13030 R11 4.05556 -0.00175 0.00000 -0.10046 -0.10050 3.95506 R12 4.69012 -0.00101 0.00000 -0.06464 -0.06461 4.62551 R13 4.83528 -0.00110 0.00000 -0.07476 -0.07473 4.76054 R14 2.02833 0.00031 0.00000 0.00136 0.00131 2.02964 R15 2.03071 0.00061 0.00000 0.00131 0.00125 2.03196 R16 5.19571 -0.00072 0.00000 -0.06519 -0.06517 5.13055 R17 4.05540 -0.00174 0.00000 -0.10055 -0.10059 3.95481 R18 4.68803 -0.00098 0.00000 -0.06414 -0.06411 4.62391 R19 4.83499 -0.00110 0.00000 -0.07480 -0.07477 4.76022 R20 5.34039 -0.00045 0.00000 -0.03905 -0.03900 5.30138 R21 4.68888 -0.00101 0.00000 -0.06538 -0.06537 4.62352 R22 4.83513 -0.00110 0.00000 -0.07461 -0.07459 4.76055 R23 5.34142 -0.00045 0.00000 -0.03903 -0.03898 5.30244 R24 4.68860 -0.00100 0.00000 -0.06527 -0.06525 4.62334 R25 4.83400 -0.00109 0.00000 -0.07450 -0.07448 4.75953 R26 2.03216 0.00043 0.00000 0.00067 0.00067 2.03283 R27 2.61316 0.00077 0.00000 0.00462 0.00452 2.61767 R28 2.61296 0.00078 0.00000 0.00473 0.00462 2.61758 R29 2.02842 0.00032 0.00000 0.00132 0.00128 2.02970 R30 2.03064 0.00063 0.00000 0.00133 0.00125 2.03189 R31 2.02837 0.00031 0.00000 0.00134 0.00130 2.02967 R32 2.03064 0.00063 0.00000 0.00133 0.00125 2.03189 A1 2.06109 0.00000 0.00000 -0.00058 -0.00060 2.06049 A2 2.06119 0.00000 0.00000 -0.00063 -0.00066 2.06054 A3 1.89927 0.00006 0.00000 0.00174 0.00174 1.90101 A4 1.89958 0.00006 0.00000 0.00169 0.00169 1.90127 A5 1.51300 -0.00004 0.00000 -0.00189 -0.00187 1.51113 A6 1.51324 -0.00004 0.00000 -0.00192 -0.00190 1.51133 A7 2.12407 -0.00009 0.00000 -0.00465 -0.00485 2.11921 A8 1.69831 0.00000 0.00000 -0.00406 -0.00404 1.69428 A9 1.88765 -0.00003 0.00000 -0.00516 -0.00521 1.88244 A10 1.69848 0.00000 0.00000 -0.00411 -0.00409 1.69439 A11 1.88748 -0.00003 0.00000 -0.00515 -0.00520 1.88228 A12 0.90945 0.00040 0.00000 0.01263 0.01271 0.92216 A13 1.01364 0.00036 0.00000 0.01167 0.01169 1.02534 A14 1.01350 0.00036 0.00000 0.01171 0.01174 1.02524 A15 0.93892 0.00027 0.00000 0.00866 0.00864 0.94756 A16 2.08866 -0.00019 0.00000 -0.00494 -0.00513 2.08354 A17 2.08673 -0.00006 0.00000 -0.00551 -0.00567 2.08106 A18 1.44324 0.00001 0.00000 0.00408 0.00405 1.44729 A19 2.17337 0.00040 0.00000 0.01629 0.01638 2.18975 A20 1.99960 0.00002 0.00000 -0.00580 -0.00608 1.99352 A21 2.09845 0.00042 0.00000 0.02006 0.02012 2.11857 A22 1.42023 0.00013 0.00000 0.00891 0.00887 1.42909 A23 2.25958 0.00032 0.00000 0.01673 0.01680 2.27638 A24 1.48923 0.00002 0.00000 0.00473 0.00470 1.49393 A25 1.52033 -0.00006 0.00000 0.00588 0.00584 1.52617 A26 0.83228 0.00032 0.00000 0.01153 0.01160 0.84388 A27 0.82250 0.00040 0.00000 0.01178 0.01188 0.83438 A28 0.73295 0.00035 0.00000 0.01040 0.01046 0.74341 A29 2.08891 -0.00020 0.00000 -0.00502 -0.00521 2.08370 A30 2.08674 -0.00006 0.00000 -0.00555 -0.00571 2.08102 A31 1.44315 0.00000 0.00000 0.00409 0.00406 1.44721 A32 2.17351 0.00039 0.00000 0.01630 0.01639 2.18990 A33 1.99961 0.00003 0.00000 -0.00577 -0.00606 1.99355 A34 2.09856 0.00041 0.00000 0.02013 0.02018 2.11874 A35 1.41991 0.00014 0.00000 0.00902 0.00898 1.42889 A36 2.25886 0.00032 0.00000 0.01687 0.01694 2.27580 A37 1.48825 0.00003 0.00000 0.00486 0.00484 1.49309 A38 1.51996 -0.00005 0.00000 0.00599 0.00595 1.52591 A39 0.83239 0.00031 0.00000 0.01152 0.01159 0.84398 A40 0.82249 0.00040 0.00000 0.01179 0.01189 0.83438 A41 0.73313 0.00035 0.00000 0.01038 0.01044 0.74356 A42 0.90951 0.00039 0.00000 0.01274 0.01281 0.92232 A43 1.01402 0.00035 0.00000 0.01196 0.01199 1.02601 A44 1.89895 0.00006 0.00000 0.00165 0.00165 1.90060 A45 1.69845 -0.00001 0.00000 -0.00394 -0.00391 1.69453 A46 1.01399 0.00035 0.00000 0.01198 0.01202 1.02601 A47 1.89921 0.00006 0.00000 0.00161 0.00161 1.90082 A48 1.69840 -0.00001 0.00000 -0.00391 -0.00389 1.69452 A49 0.93982 0.00025 0.00000 0.00908 0.00908 0.94890 A50 1.51263 -0.00004 0.00000 -0.00206 -0.00205 1.51059 A51 1.88791 -0.00003 0.00000 -0.00474 -0.00478 1.88314 A52 1.51295 -0.00004 0.00000 -0.00210 -0.00209 1.51087 A53 1.88808 -0.00004 0.00000 -0.00476 -0.00479 1.88328 A54 2.06117 0.00000 0.00000 -0.00049 -0.00051 2.06066 A55 2.06122 0.00000 0.00000 -0.00052 -0.00055 2.06068 A56 2.12389 -0.00010 0.00000 -0.00477 -0.00496 2.11893 A57 0.83257 0.00031 0.00000 0.01157 0.01165 0.84422 A58 0.82250 0.00040 0.00000 0.01173 0.01183 0.83433 A59 1.44315 0.00000 0.00000 0.00394 0.00391 1.44707 A60 2.25964 0.00031 0.00000 0.01657 0.01664 2.27628 A61 0.73288 0.00035 0.00000 0.01043 0.01050 0.74338 A62 2.09928 0.00041 0.00000 0.02061 0.02068 2.11996 A63 1.48893 0.00003 0.00000 0.00452 0.00449 1.49342 A64 2.17328 0.00039 0.00000 0.01608 0.01617 2.18945 A65 1.42117 0.00013 0.00000 0.00939 0.00936 1.43052 A66 1.52041 -0.00006 0.00000 0.00580 0.00577 1.52618 A67 2.08769 -0.00018 0.00000 -0.00503 -0.00524 2.08244 A68 2.08671 -0.00005 0.00000 -0.00555 -0.00570 2.08101 A69 2.00028 0.00000 0.00000 -0.00577 -0.00603 1.99425 A70 0.83261 0.00031 0.00000 0.01156 0.01164 0.84426 A71 0.82256 0.00040 0.00000 0.01174 0.01183 0.83438 A72 1.44319 0.00000 0.00000 0.00392 0.00390 1.44708 A73 2.25950 0.00031 0.00000 0.01661 0.01668 2.27618 A74 0.73300 0.00035 0.00000 0.01043 0.01049 0.74349 A75 2.09814 0.00042 0.00000 0.02091 0.02098 2.11913 A76 1.48860 0.00003 0.00000 0.00457 0.00454 1.49313 A77 2.17371 0.00038 0.00000 0.01604 0.01613 2.18984 A78 1.41977 0.00014 0.00000 0.00970 0.00967 1.42944 A79 1.52044 -0.00006 0.00000 0.00585 0.00581 1.52625 A80 2.08792 -0.00019 0.00000 -0.00509 -0.00530 2.08261 A81 2.08685 -0.00005 0.00000 -0.00561 -0.00576 2.08109 A82 2.00032 0.00001 0.00000 -0.00577 -0.00605 1.99428 D1 2.90608 -0.00021 0.00000 -0.01562 -0.01558 2.89050 D2 0.27340 0.00030 0.00000 0.02156 0.02153 0.29493 D3 -2.02349 -0.00007 0.00000 0.00074 0.00073 -2.02277 D4 -1.62289 0.00011 0.00000 0.00443 0.00444 -1.61846 D5 -0.52934 -0.00058 0.00000 -0.03854 -0.03846 -0.56780 D6 3.12116 -0.00008 0.00000 -0.00136 -0.00135 3.11981 D7 0.82427 -0.00044 0.00000 -0.02218 -0.02216 0.80211 D8 1.22487 -0.00027 0.00000 -0.01848 -0.01845 1.20643 D9 -1.35356 -0.00014 0.00000 -0.01649 -0.01643 -1.36999 D10 2.29695 0.00036 0.00000 0.02069 0.02068 2.31762 D11 0.00005 0.00000 0.00000 -0.00012 -0.00013 -0.00007 D12 0.40065 0.00017 0.00000 0.00357 0.00359 0.40424 D13 -1.69971 -0.00027 0.00000 -0.02110 -0.02105 -1.72076 D14 1.95079 0.00023 0.00000 0.01608 0.01605 1.96685 D15 -0.34610 -0.00013 0.00000 -0.00474 -0.00475 -0.35085 D16 0.05450 0.00004 0.00000 -0.00105 -0.00104 0.05346 D17 -2.90571 0.00020 0.00000 0.01570 0.01565 -2.89005 D18 -0.27244 -0.00030 0.00000 -0.02172 -0.02169 -0.29413 D19 2.02353 0.00007 0.00000 -0.00074 -0.00073 2.02280 D20 1.62342 -0.00011 0.00000 -0.00446 -0.00447 1.61895 D21 0.52973 0.00058 0.00000 0.03861 0.03853 0.56826 D22 -3.12019 0.00007 0.00000 0.00119 0.00119 -3.11901 D23 -0.82422 0.00044 0.00000 0.02216 0.02214 -0.80208 D24 -1.22433 0.00027 0.00000 0.01845 0.01841 -1.20592 D25 1.35415 0.00014 0.00000 0.01656 0.01650 1.37065 D26 -2.29577 -0.00037 0.00000 -0.02086 -0.02084 -2.31662 D27 0.00020 0.00000 0.00000 0.00011 0.00011 0.00032 D28 -0.39991 -0.00017 0.00000 -0.00360 -0.00362 -0.40353 D29 1.70043 0.00027 0.00000 0.02115 0.02111 1.72153 D30 -1.94950 -0.00024 0.00000 -0.01626 -0.01624 -1.96573 D31 0.34648 0.00013 0.00000 0.00471 0.00472 0.35120 D32 -0.05363 -0.00004 0.00000 0.00099 0.00099 -0.05265 D33 2.46374 0.00002 0.00000 -0.00135 -0.00136 2.46239 D34 1.44735 -0.00014 0.00000 -0.00457 -0.00461 1.44274 D35 -2.14809 -0.00002 0.00000 0.00186 0.00187 -2.14622 D36 1.99552 -0.00007 0.00000 -0.00039 -0.00038 1.99514 D37 -1.67176 0.00003 0.00000 -0.00342 -0.00344 -1.67520 D38 -2.68815 -0.00012 0.00000 -0.00664 -0.00669 -2.69485 D39 -0.00040 0.00000 0.00000 -0.00022 -0.00022 -0.00062 D40 -2.13998 -0.00005 0.00000 -0.00246 -0.00247 -2.14245 D41 -2.08084 0.00013 0.00000 0.00226 0.00229 -2.07856 D42 -3.09724 -0.00002 0.00000 -0.00096 -0.00096 -3.09820 D43 -0.40949 0.00010 0.00000 0.00546 0.00551 -0.40397 D44 -2.54907 0.00005 0.00000 0.00322 0.00326 -2.54581 D45 -2.53654 0.00011 0.00000 0.00116 0.00118 -2.53536 D46 2.73025 -0.00004 0.00000 -0.00206 -0.00207 2.72818 D47 -0.86518 0.00008 0.00000 0.00436 0.00441 -0.86078 D48 -3.00476 0.00003 0.00000 0.00212 0.00216 -3.00261 D49 -2.46355 -0.00002 0.00000 0.00138 0.00139 -2.46216 D50 -1.44703 0.00014 0.00000 0.00459 0.00463 -1.44240 D51 2.14750 0.00002 0.00000 -0.00176 -0.00178 2.14572 D52 -1.99594 0.00007 0.00000 0.00040 0.00040 -1.99554 D53 1.67203 -0.00003 0.00000 0.00339 0.00341 1.67545 D54 2.68855 0.00012 0.00000 0.00660 0.00666 2.69520 D55 -0.00011 0.00000 0.00000 0.00025 0.00025 0.00014 D56 2.13964 0.00005 0.00000 0.00242 0.00242 2.14207 D57 2.08166 -0.00013 0.00000 -0.00233 -0.00236 2.07929 D58 3.09817 0.00002 0.00000 0.00088 0.00088 3.09905 D59 0.40952 -0.00010 0.00000 -0.00548 -0.00553 0.40399 D60 2.54927 -0.00005 0.00000 -0.00331 -0.00335 2.54592 D61 2.53735 -0.00012 0.00000 -0.00124 -0.00126 2.53609 D62 -2.72932 0.00004 0.00000 0.00197 0.00198 -2.72733 D63 0.86521 -0.00008 0.00000 -0.00438 -0.00442 0.86079 D64 3.00496 -0.00003 0.00000 -0.00221 -0.00225 3.00272 D65 -0.40932 0.00010 0.00000 0.00573 0.00578 -0.40353 D66 -0.86472 0.00008 0.00000 0.00464 0.00468 -0.86003 D67 -2.14769 -0.00002 0.00000 0.00214 0.00216 -2.14553 D68 -0.00011 0.00000 0.00000 0.00025 0.00025 0.00014 D69 -2.54898 0.00005 0.00000 0.00325 0.00330 -2.54568 D70 -3.00438 0.00003 0.00000 0.00216 0.00220 -3.00218 D71 1.99583 -0.00006 0.00000 -0.00033 -0.00033 1.99550 D72 -2.13977 -0.00004 0.00000 -0.00223 -0.00224 -2.14201 D73 -2.08044 0.00012 0.00000 0.00235 0.00238 -2.07805 D74 -2.53584 0.00010 0.00000 0.00126 0.00128 -2.53455 D75 2.46438 0.00001 0.00000 -0.00124 -0.00125 2.46313 D76 -1.67123 0.00003 0.00000 -0.00313 -0.00316 -1.67438 D77 -3.09708 -0.00002 0.00000 -0.00082 -0.00082 -3.09789 D78 2.73071 -0.00004 0.00000 -0.00191 -0.00192 2.72879 D79 1.44773 -0.00013 0.00000 -0.00440 -0.00444 1.44329 D80 -2.68787 -0.00011 0.00000 -0.00630 -0.00635 -2.69422 D81 2.01833 0.00014 0.00000 0.00181 0.00185 2.02019 D82 0.40935 -0.00010 0.00000 -0.00575 -0.00580 0.40355 D83 0.86485 -0.00008 0.00000 -0.00467 -0.00471 0.86013 D84 2.14720 0.00002 0.00000 -0.00208 -0.00209 2.14511 D85 -0.00040 0.00000 0.00000 -0.00022 -0.00022 -0.00062 D86 2.54867 -0.00006 0.00000 -0.00328 -0.00333 2.54534 D87 3.00417 -0.00004 0.00000 -0.00220 -0.00224 3.00193 D88 -1.99666 0.00006 0.00000 0.00039 0.00038 -1.99628 D89 2.13892 0.00004 0.00000 0.00224 0.00226 2.14118 D90 2.08086 -0.00013 0.00000 -0.00236 -0.00239 2.07848 D91 2.53636 -0.00011 0.00000 -0.00128 -0.00130 2.53506 D92 -2.46447 -0.00001 0.00000 0.00131 0.00132 -2.46315 D93 1.67111 -0.00003 0.00000 0.00317 0.00320 1.67431 D94 3.09771 0.00001 0.00000 0.00077 0.00077 3.09848 D95 -2.72997 0.00004 0.00000 0.00185 0.00186 -2.72812 D96 -1.44762 0.00013 0.00000 0.00444 0.00448 -1.44314 D97 2.68796 0.00011 0.00000 0.00630 0.00635 2.69431 D98 -2.01779 -0.00015 0.00000 -0.00186 -0.00190 -2.01969 D99 0.93551 -0.00036 0.00000 -0.01217 -0.01232 0.92319 D100 -0.93612 0.00036 0.00000 0.01229 0.01244 -0.92368 D101 0.00020 0.00000 0.00000 0.00011 0.00011 0.00032 D102 0.40079 0.00017 0.00000 0.00383 0.00385 0.40464 D103 -1.35389 -0.00014 0.00000 -0.01665 -0.01659 -1.37049 D104 2.29711 0.00036 0.00000 0.02064 0.02062 2.31773 D105 -0.34566 -0.00013 0.00000 -0.00449 -0.00450 -0.35016 D106 0.05492 0.00004 0.00000 -0.00077 -0.00076 0.05416 D107 -1.69976 -0.00027 0.00000 -0.02125 -0.02121 -1.72096 D108 1.95124 0.00023 0.00000 0.01603 0.01601 1.96725 D109 -2.02300 -0.00007 0.00000 0.00093 0.00093 -2.02207 D110 -1.62241 0.00010 0.00000 0.00466 0.00466 -1.61775 D111 2.90610 -0.00021 0.00000 -0.01583 -0.01578 2.89031 D112 0.27391 0.00029 0.00000 0.02146 0.02143 0.29534 D113 0.82452 -0.00044 0.00000 -0.02159 -0.02157 0.80295 D114 1.22510 -0.00027 0.00000 -0.01787 -0.01784 1.20727 D115 -0.52958 -0.00058 0.00000 -0.03836 -0.03828 -0.56786 D116 3.12142 -0.00008 0.00000 -0.00107 -0.00106 3.12036 D117 0.00005 0.00000 0.00000 -0.00012 -0.00013 -0.00007 D118 -0.39989 -0.00017 0.00000 -0.00388 -0.00390 -0.40379 D119 1.35332 0.00015 0.00000 0.01696 0.01690 1.37022 D120 -2.29675 -0.00036 0.00000 -0.02068 -0.02066 -2.31741 D121 0.34611 0.00013 0.00000 0.00445 0.00446 0.35058 D122 -0.05383 -0.00004 0.00000 0.00069 0.00069 -0.05314 D123 1.69938 0.00028 0.00000 0.02153 0.02148 1.72087 D124 -1.95069 -0.00023 0.00000 -0.01610 -0.01607 -1.96676 D125 2.02299 0.00007 0.00000 -0.00093 -0.00092 2.02207 D126 1.62304 -0.00010 0.00000 -0.00469 -0.00469 1.61835 D127 -2.90693 0.00022 0.00000 0.01615 0.01610 -2.89083 D128 -0.27381 -0.00029 0.00000 -0.02148 -0.02146 -0.29527 D129 -0.82452 0.00044 0.00000 0.02159 0.02157 -0.80295 D130 -1.22446 0.00027 0.00000 0.01783 0.01780 -1.20666 D131 0.52875 0.00059 0.00000 0.03867 0.03859 0.56734 D132 -3.12132 0.00008 0.00000 0.00104 0.00104 -3.12028 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049575 0.001800 NO RMS Displacement 0.008568 0.001200 NO Predicted change in Energy=-1.376766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413693 -0.000488 -0.304444 2 1 0 1.778787 -0.000772 -1.316275 3 6 0 1.016947 -1.208396 0.245385 4 6 0 1.017778 1.207804 0.245055 5 1 0 0.871927 -1.281722 1.307073 6 1 0 1.328300 -2.125506 -0.221680 7 1 0 0.873175 1.281786 1.306739 8 1 0 1.329155 2.124560 -0.222706 9 6 0 -1.413199 0.000400 0.304846 10 1 0 -1.777636 0.000392 1.316958 11 6 0 -1.017613 -1.207701 -0.245441 12 6 0 -1.016803 1.208323 -0.245124 13 1 0 -0.873837 -1.279882 -1.307398 14 1 0 -1.329578 -2.124628 0.221509 15 1 0 -0.872475 1.280716 -1.306976 16 1 0 -1.328038 2.125397 0.222027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075684 0.000000 3 C 1.385194 2.116020 0.000000 4 C 1.385160 2.116021 2.416201 0.000000 5 H 2.128863 3.056990 1.074053 2.710516 0.000000 6 H 2.128343 2.432195 1.075258 3.380122 1.804809 7 H 2.128919 3.057007 2.710747 1.074037 2.563508 8 H 2.128299 2.432097 3.380115 1.075266 3.761919 9 C 2.891809 3.580058 2.714836 2.714968 2.805370 10 H 3.579599 4.425162 3.227868 3.228182 2.943484 11 C 2.715160 3.228500 2.092926 3.196571 2.446659 12 C 2.715153 3.228715 3.196447 2.092796 3.489548 13 H 2.806343 2.944930 2.447714 3.489541 3.143748 14 H 3.509150 4.066629 2.519172 4.076240 2.595296 15 H 2.805908 2.944739 3.489329 2.446870 4.054908 16 H 3.509081 4.066858 4.075988 2.519000 4.198289 6 7 8 9 10 6 H 0.000000 7 H 3.762026 0.000000 8 H 4.250066 1.804823 0.000000 9 C 3.508921 2.805931 3.508685 0.000000 10 H 4.066163 2.944295 4.066301 1.075725 0.000000 11 C 2.519174 3.490256 4.075757 1.385212 2.116179 12 C 4.076086 2.446567 2.518633 1.385163 2.116144 13 H 2.596780 4.055601 4.197613 2.128230 3.056664 14 H 2.694574 4.199226 5.032075 2.128305 2.432380 15 H 4.198050 3.143056 2.595167 2.128276 3.056726 16 H 5.032215 2.594922 2.694154 2.128314 2.432418 11 12 13 14 15 11 C 0.000000 12 C 2.416024 0.000000 13 H 1.074073 2.709249 0.000000 14 H 1.075230 3.379962 1.805229 0.000000 15 H 2.709269 1.074058 2.560598 3.760528 0.000000 16 H 3.380004 1.075231 3.760500 4.250025 1.805235 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 1.416324 -0.000576 -0.291499 2 1 0 1.790673 -0.000877 -1.299943 3 6 0 1.014479 -1.208462 0.254663 4 6 0 1.015466 1.207738 0.254357 5 1 0 0.859733 -1.281785 1.314978 6 1 0 1.330041 -2.125589 -0.209535 7 1 0 0.861146 1.281723 1.314672 8 1 0 1.331175 2.124477 -0.210525 9 6 0 -1.416033 0.000488 0.291863 10 1 0 -1.789728 0.000497 1.300594 11 6 0 -1.015497 -1.207635 -0.254784 12 6 0 -1.014537 1.208390 -0.254444 13 1 0 -0.862001 -1.279818 -1.315379 14 1 0 -1.331786 -2.124545 0.209281 15 1 0 -0.860482 1.280779 -1.314928 16 1 0 -1.329982 2.125480 0.209842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5709186 3.8911672 2.4174297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1596260354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618525183 A.U. after 10 cycles Convg = 0.9410D-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 0.001473022 -0.000012224 0.000044572 2 1 0.000124029 0.000001743 -0.000181550 3 6 -0.004644625 -0.000056751 -0.001319340 4 6 -0.004637793 0.000085230 -0.001324108 5 1 -0.000489283 0.000260234 -0.000319064 6 1 -0.000621903 -0.000206561 -0.000178490 7 1 -0.000492418 -0.000269812 -0.000310138 8 1 -0.000592937 0.000201626 -0.000158027 9 6 -0.001507464 -0.000010872 0.000043632 10 1 -0.000123774 0.000001559 0.000154568 11 6 0.004578461 0.000097994 0.001304701 12 6 0.004593477 -0.000078774 0.001283451 13 1 0.000560060 0.000143485 0.000344035 14 1 0.000640823 -0.000239202 0.000144796 15 1 0.000505701 -0.000152111 0.000328308 16 1 0.000634624 0.000234437 0.000142654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004644625 RMS 0.001443756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001010615 RMS 0.000225808 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02311 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03982 Eigenvalues --- 0.04179 0.04183 0.04440 0.04923 0.04940 Eigenvalues --- 0.04959 0.05165 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06712 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24955 0.25160 Eigenvalues --- 0.25234 0.26419 0.27266 0.27781 0.28270 Eigenvalues --- 0.28458 0.31914 0.32482 0.32742 0.33255 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31302 0.31278 -0.23715 0.23692 -0.23630 R13 R24 R21 R18 R12 1 0.23602 -0.16383 0.16360 -0.16095 0.16081 RFO step: Lambda0=2.551809198D-10 Lambda=-1.33177339D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870475 RMS(Int)= 0.00009981 Iteration 2 RMS(Cart)= 0.00007027 RMS(Int)= 0.00006633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00021 0.00000 0.00046 0.00046 2.03320 R2 2.61764 0.00040 0.00000 0.00480 0.00472 2.62235 R3 2.61757 0.00041 0.00000 0.00486 0.00477 2.62234 R4 5.13091 -0.00028 0.00000 -0.05987 -0.05985 5.07105 R5 5.13090 -0.00027 0.00000 -0.05980 -0.05978 5.07111 R6 5.30322 -0.00029 0.00000 -0.04000 -0.03994 5.26328 R7 5.30240 -0.00028 0.00000 -0.03936 -0.03929 5.26311 R8 2.02967 0.00009 0.00000 0.00078 0.00070 2.03037 R9 2.03194 0.00035 0.00000 0.00079 0.00070 2.03264 R10 5.13030 -0.00027 0.00000 -0.06012 -0.06011 5.07018 R11 3.95506 -0.00101 0.00000 -0.09870 -0.09875 3.85631 R12 4.62551 -0.00077 0.00000 -0.06920 -0.06917 4.55634 R13 4.76054 -0.00076 0.00000 -0.07645 -0.07642 4.68412 R14 2.02964 0.00010 0.00000 0.00079 0.00072 2.03035 R15 2.03196 0.00035 0.00000 0.00079 0.00070 2.03265 R16 5.13055 -0.00026 0.00000 -0.06015 -0.06014 5.07041 R17 3.95481 -0.00101 0.00000 -0.09862 -0.09867 3.85614 R18 4.62391 -0.00075 0.00000 -0.06847 -0.06844 4.55547 R19 4.76022 -0.00076 0.00000 -0.07633 -0.07630 4.68392 R20 5.30138 -0.00030 0.00000 -0.04093 -0.04086 5.26052 R21 4.62352 -0.00076 0.00000 -0.06950 -0.06948 4.55404 R22 4.76055 -0.00076 0.00000 -0.07611 -0.07608 4.68447 R23 5.30244 -0.00030 0.00000 -0.04097 -0.04091 5.26153 R24 4.62334 -0.00075 0.00000 -0.06931 -0.06928 4.55406 R25 4.75953 -0.00075 0.00000 -0.07578 -0.07575 4.68377 R26 2.03283 0.00019 0.00000 0.00040 0.00040 2.03322 R27 2.61767 0.00040 0.00000 0.00476 0.00468 2.62235 R28 2.61758 0.00040 0.00000 0.00482 0.00474 2.62232 R29 2.02970 0.00012 0.00000 0.00076 0.00069 2.03039 R30 2.03189 0.00037 0.00000 0.00084 0.00074 2.03263 R31 2.02967 0.00011 0.00000 0.00078 0.00071 2.03039 R32 2.03189 0.00036 0.00000 0.00084 0.00074 2.03263 A1 2.06049 0.00005 0.00000 -0.00020 -0.00023 2.06026 A2 2.06054 0.00005 0.00000 -0.00023 -0.00026 2.06028 A3 1.90101 0.00008 0.00000 0.00243 0.00243 1.90344 A4 1.90127 0.00008 0.00000 0.00238 0.00238 1.90364 A5 1.51113 0.00004 0.00000 -0.00109 -0.00109 1.51004 A6 1.51133 0.00004 0.00000 -0.00111 -0.00110 1.51023 A7 2.11921 -0.00020 0.00000 -0.00654 -0.00678 2.11243 A8 1.69428 -0.00014 0.00000 -0.00597 -0.00596 1.68831 A9 1.88244 -0.00013 0.00000 -0.00701 -0.00705 1.87539 A10 1.69439 -0.00014 0.00000 -0.00600 -0.00599 1.68841 A11 1.88228 -0.00013 0.00000 -0.00695 -0.00699 1.87529 A12 0.92216 0.00015 0.00000 0.01156 0.01161 0.93376 A13 1.02534 0.00014 0.00000 0.01083 0.01086 1.03620 A14 1.02524 0.00015 0.00000 0.01089 0.01091 1.03615 A15 0.94756 0.00012 0.00000 0.00807 0.00806 0.95562 A16 2.08354 -0.00008 0.00000 -0.00576 -0.00590 2.07764 A17 2.08106 -0.00007 0.00000 -0.00481 -0.00498 2.07608 A18 1.44729 0.00014 0.00000 0.00597 0.00596 1.45325 A19 2.18975 0.00033 0.00000 0.01826 0.01838 2.20813 A20 1.99352 0.00005 0.00000 -0.00519 -0.00540 1.98812 A21 2.11857 0.00017 0.00000 0.01764 0.01772 2.13629 A22 1.42909 0.00000 0.00000 0.00655 0.00649 1.43559 A23 2.27638 0.00008 0.00000 0.01446 0.01452 2.29089 A24 1.49393 -0.00007 0.00000 0.00342 0.00338 1.49731 A25 1.52617 -0.00012 0.00000 0.00310 0.00305 1.52922 A26 0.84388 0.00018 0.00000 0.01141 0.01150 0.85538 A27 0.83438 0.00021 0.00000 0.01185 0.01195 0.84632 A28 0.74341 0.00022 0.00000 0.01108 0.01117 0.75458 A29 2.08370 -0.00009 0.00000 -0.00585 -0.00599 2.07771 A30 2.08102 -0.00007 0.00000 -0.00483 -0.00500 2.07602 A31 1.44721 0.00013 0.00000 0.00597 0.00596 1.45317 A32 2.18990 0.00033 0.00000 0.01823 0.01835 2.20825 A33 1.99355 0.00005 0.00000 -0.00517 -0.00538 1.98817 A34 2.11874 0.00017 0.00000 0.01764 0.01772 2.13646 A35 1.42889 0.00000 0.00000 0.00664 0.00659 1.43548 A36 2.27580 0.00008 0.00000 0.01463 0.01469 2.29049 A37 1.49309 -0.00006 0.00000 0.00363 0.00359 1.49668 A38 1.52591 -0.00012 0.00000 0.00324 0.00320 1.52911 A39 0.84398 0.00017 0.00000 0.01137 0.01145 0.85543 A40 0.83438 0.00021 0.00000 0.01184 0.01194 0.84631 A41 0.74356 0.00022 0.00000 0.01102 0.01111 0.75467 A42 0.92232 0.00015 0.00000 0.01166 0.01170 0.93403 A43 1.02601 0.00013 0.00000 0.01096 0.01098 1.03699 A44 1.90060 0.00008 0.00000 0.00231 0.00231 1.90291 A45 1.69453 -0.00014 0.00000 -0.00585 -0.00584 1.68870 A46 1.02601 0.00013 0.00000 0.01098 0.01101 1.03702 A47 1.90082 0.00008 0.00000 0.00227 0.00227 1.90309 A48 1.69452 -0.00014 0.00000 -0.00586 -0.00585 1.68867 A49 0.94890 0.00009 0.00000 0.00811 0.00812 0.95701 A50 1.51059 0.00004 0.00000 -0.00128 -0.00127 1.50931 A51 1.88314 -0.00014 0.00000 -0.00675 -0.00678 1.87635 A52 1.51087 0.00004 0.00000 -0.00132 -0.00131 1.50955 A53 1.88328 -0.00015 0.00000 -0.00681 -0.00685 1.87644 A54 2.06066 0.00006 0.00000 -0.00014 -0.00017 2.06050 A55 2.06068 0.00006 0.00000 -0.00015 -0.00018 2.06050 A56 2.11893 -0.00021 0.00000 -0.00662 -0.00685 2.11208 A57 0.84422 0.00016 0.00000 0.01134 0.01142 0.85564 A58 0.83433 0.00021 0.00000 0.01179 0.01188 0.84621 A59 1.44707 0.00014 0.00000 0.00588 0.00587 1.45294 A60 2.27628 0.00007 0.00000 0.01420 0.01425 2.29053 A61 0.74338 0.00022 0.00000 0.01115 0.01124 0.75462 A62 2.11996 0.00015 0.00000 0.01790 0.01798 2.13794 A63 1.49342 -0.00006 0.00000 0.00328 0.00323 1.49665 A64 2.18945 0.00033 0.00000 0.01808 0.01819 2.20764 A65 1.43052 -0.00003 0.00000 0.00667 0.00662 1.43714 A66 1.52618 -0.00013 0.00000 0.00292 0.00288 1.52906 A67 2.08244 -0.00003 0.00000 -0.00542 -0.00558 2.07686 A68 2.08101 -0.00007 0.00000 -0.00479 -0.00495 2.07606 A69 1.99425 0.00000 0.00000 -0.00549 -0.00568 1.98856 A70 0.84426 0.00016 0.00000 0.01131 0.01139 0.85565 A71 0.83438 0.00021 0.00000 0.01177 0.01186 0.84624 A72 1.44708 0.00014 0.00000 0.00585 0.00584 1.45292 A73 2.27618 0.00007 0.00000 0.01423 0.01429 2.29047 A74 0.74349 0.00022 0.00000 0.01111 0.01120 0.75469 A75 2.11913 0.00016 0.00000 0.01825 0.01834 2.13747 A76 1.49313 -0.00005 0.00000 0.00334 0.00329 1.49643 A77 2.18984 0.00033 0.00000 0.01798 0.01809 2.20793 A78 1.42944 -0.00002 0.00000 0.00706 0.00701 1.43646 A79 1.52625 -0.00013 0.00000 0.00297 0.00293 1.52918 A80 2.08261 -0.00004 0.00000 -0.00549 -0.00566 2.07695 A81 2.08109 -0.00007 0.00000 -0.00485 -0.00500 2.07609 A82 1.99428 0.00000 0.00000 -0.00551 -0.00571 1.98857 D1 2.89050 -0.00008 0.00000 -0.01264 -0.01260 2.87790 D2 0.29493 0.00013 0.00000 0.02052 0.02051 0.31544 D3 -2.02277 -0.00003 0.00000 0.00101 0.00101 -2.02176 D4 -1.61846 0.00010 0.00000 0.00501 0.00501 -1.61344 D5 -0.56780 -0.00040 0.00000 -0.03763 -0.03753 -0.60533 D6 3.11981 -0.00020 0.00000 -0.00446 -0.00442 3.11539 D7 0.80211 -0.00035 0.00000 -0.02397 -0.02392 0.77820 D8 1.20643 -0.00023 0.00000 -0.01998 -0.01991 1.18651 D9 -1.36999 -0.00005 0.00000 -0.01377 -0.01372 -1.38371 D10 2.31762 0.00015 0.00000 0.01940 0.01939 2.33701 D11 -0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00019 D12 0.40424 0.00012 0.00000 0.00388 0.00389 0.40813 D13 -1.72076 -0.00009 0.00000 -0.01804 -0.01800 -1.73876 D14 1.96685 0.00012 0.00000 0.01513 0.01511 1.98196 D15 -0.35085 -0.00004 0.00000 -0.00438 -0.00439 -0.35524 D16 0.05346 0.00009 0.00000 -0.00038 -0.00039 0.05308 D17 -2.89005 0.00008 0.00000 0.01265 0.01261 -2.87745 D18 -0.29413 -0.00013 0.00000 -0.02072 -0.02071 -0.31484 D19 2.02280 0.00003 0.00000 -0.00101 -0.00101 2.02179 D20 1.61895 -0.00009 0.00000 -0.00504 -0.00505 1.61391 D21 0.56826 0.00040 0.00000 0.03763 0.03753 0.60579 D22 -3.11901 0.00019 0.00000 0.00426 0.00421 -3.11479 D23 -0.80208 0.00035 0.00000 0.02397 0.02391 -0.77816 D24 -1.20592 0.00023 0.00000 0.01994 0.01987 -1.18605 D25 1.37065 0.00005 0.00000 0.01374 0.01369 1.38434 D26 -2.31662 -0.00016 0.00000 -0.01963 -0.01962 -2.33624 D27 0.00032 0.00000 0.00000 0.00008 0.00008 0.00040 D28 -0.40353 -0.00012 0.00000 -0.00395 -0.00396 -0.40749 D29 1.72153 0.00008 0.00000 0.01800 0.01796 1.73949 D30 -1.96573 -0.00012 0.00000 -0.01537 -0.01535 -1.98109 D31 0.35120 0.00004 0.00000 0.00433 0.00434 0.35554 D32 -0.05265 -0.00009 0.00000 0.00030 0.00031 -0.05234 D33 2.46239 0.00004 0.00000 -0.00025 -0.00026 2.46212 D34 1.44274 -0.00009 0.00000 -0.00464 -0.00471 1.43804 D35 -2.14622 -0.00002 0.00000 0.00215 0.00218 -2.14404 D36 1.99514 -0.00009 0.00000 -0.00243 -0.00244 1.99269 D37 -1.67520 0.00007 0.00000 -0.00254 -0.00258 -1.67778 D38 -2.69485 -0.00007 0.00000 -0.00693 -0.00702 -2.70187 D39 -0.00062 0.00000 0.00000 -0.00014 -0.00014 -0.00076 D40 -2.14245 -0.00006 0.00000 -0.00472 -0.00476 -2.14722 D41 -2.07856 0.00012 0.00000 0.00355 0.00358 -2.07497 D42 -3.09820 -0.00001 0.00000 -0.00083 -0.00086 -3.09906 D43 -0.40397 0.00005 0.00000 0.00595 0.00602 -0.39795 D44 -2.54581 -0.00001 0.00000 0.00138 0.00140 -2.54441 D45 -2.53536 0.00011 0.00000 0.00233 0.00235 -2.53300 D46 2.72818 -0.00002 0.00000 -0.00205 -0.00209 2.72609 D47 -0.86078 0.00004 0.00000 0.00473 0.00479 -0.85598 D48 -3.00261 -0.00002 0.00000 0.00016 0.00017 -3.00244 D49 -2.46216 -0.00004 0.00000 0.00024 0.00025 -2.46191 D50 -1.44240 0.00009 0.00000 0.00461 0.00467 -1.43773 D51 2.14572 0.00003 0.00000 -0.00205 -0.00207 2.14365 D52 -1.99554 0.00009 0.00000 0.00243 0.00245 -1.99309 D53 1.67545 -0.00007 0.00000 0.00251 0.00254 1.67799 D54 2.69520 0.00007 0.00000 0.00687 0.00696 2.70217 D55 0.00014 0.00000 0.00000 0.00022 0.00022 0.00036 D56 2.14207 0.00006 0.00000 0.00470 0.00474 2.14681 D57 2.07929 -0.00012 0.00000 -0.00367 -0.00370 2.07559 D58 3.09905 0.00001 0.00000 0.00069 0.00072 3.09977 D59 0.40399 -0.00005 0.00000 -0.00596 -0.00603 0.39796 D60 2.54592 0.00001 0.00000 -0.00148 -0.00151 2.54441 D61 2.53609 -0.00011 0.00000 -0.00244 -0.00246 2.53363 D62 -2.72733 0.00002 0.00000 0.00192 0.00196 -2.72538 D63 0.86079 -0.00004 0.00000 -0.00473 -0.00479 0.85600 D64 3.00272 0.00002 0.00000 -0.00025 -0.00027 3.00245 D65 -0.40353 0.00005 0.00000 0.00617 0.00623 -0.39730 D66 -0.86003 0.00004 0.00000 0.00486 0.00492 -0.85511 D67 -2.14553 -0.00002 0.00000 0.00239 0.00242 -2.14311 D68 0.00014 0.00000 0.00000 0.00022 0.00022 0.00036 D69 -2.54568 0.00000 0.00000 0.00142 0.00145 -2.54423 D70 -3.00218 -0.00002 0.00000 0.00011 0.00013 -3.00205 D71 1.99550 -0.00008 0.00000 -0.00235 -0.00237 1.99314 D72 -2.14201 -0.00005 0.00000 -0.00452 -0.00457 -2.14658 D73 -2.07805 0.00011 0.00000 0.00347 0.00351 -2.07455 D74 -2.53455 0.00009 0.00000 0.00217 0.00219 -2.53236 D75 2.46313 0.00003 0.00000 -0.00030 -0.00031 2.46282 D76 -1.67438 0.00006 0.00000 -0.00247 -0.00251 -1.67689 D77 -3.09789 -0.00001 0.00000 -0.00075 -0.00077 -3.09867 D78 2.72879 -0.00003 0.00000 -0.00205 -0.00209 2.72670 D79 1.44329 -0.00009 0.00000 -0.00452 -0.00459 1.43870 D80 -2.69422 -0.00007 0.00000 -0.00669 -0.00679 -2.70101 D81 2.02019 0.00013 0.00000 0.00345 0.00348 2.02366 D82 0.40355 -0.00005 0.00000 -0.00618 -0.00624 0.39730 D83 0.86013 -0.00004 0.00000 -0.00488 -0.00494 0.85519 D84 2.14511 0.00002 0.00000 -0.00232 -0.00235 2.14276 D85 -0.00062 0.00000 0.00000 -0.00015 -0.00014 -0.00076 D86 2.54534 0.00000 0.00000 -0.00141 -0.00144 2.54391 D87 3.00193 0.00001 0.00000 -0.00012 -0.00014 3.00179 D88 -1.99628 0.00008 0.00000 0.00244 0.00245 -1.99383 D89 2.14118 0.00005 0.00000 0.00462 0.00466 2.14584 D90 2.07848 -0.00011 0.00000 -0.00349 -0.00352 2.07496 D91 2.53506 -0.00010 0.00000 -0.00220 -0.00222 2.53284 D92 -2.46315 -0.00003 0.00000 0.00037 0.00037 -2.46277 D93 1.67431 -0.00006 0.00000 0.00254 0.00258 1.67689 D94 3.09848 0.00001 0.00000 0.00067 0.00070 3.09918 D95 -2.72812 0.00002 0.00000 0.00196 0.00200 -2.72612 D96 -1.44314 0.00009 0.00000 0.00453 0.00459 -1.43855 D97 2.69431 0.00006 0.00000 0.00670 0.00680 2.70111 D98 -2.01969 -0.00014 0.00000 -0.00351 -0.00354 -2.02323 D99 0.92319 -0.00025 0.00000 -0.01279 -0.01291 0.91029 D100 -0.92368 0.00025 0.00000 0.01290 0.01302 -0.91065 D101 0.00032 0.00000 0.00000 0.00008 0.00008 0.00040 D102 0.40464 0.00013 0.00000 0.00411 0.00411 0.40875 D103 -1.37049 -0.00005 0.00000 -0.01385 -0.01380 -1.38429 D104 2.31773 0.00015 0.00000 0.01922 0.01922 2.33694 D105 -0.35016 -0.00004 0.00000 -0.00427 -0.00428 -0.35445 D106 0.05416 0.00008 0.00000 -0.00024 -0.00025 0.05391 D107 -1.72096 -0.00009 0.00000 -0.01820 -0.01817 -1.73913 D108 1.96725 0.00011 0.00000 0.01487 0.01485 1.98210 D109 -2.02207 -0.00003 0.00000 0.00123 0.00123 -2.02084 D110 -1.61775 0.00010 0.00000 0.00526 0.00527 -1.61248 D111 2.89031 -0.00008 0.00000 -0.01270 -0.01265 2.87766 D112 0.29534 0.00012 0.00000 0.02038 0.02037 0.31571 D113 0.80295 -0.00035 0.00000 -0.02352 -0.02346 0.77949 D114 1.20727 -0.00023 0.00000 -0.01948 -0.01942 1.18784 D115 -0.56786 -0.00040 0.00000 -0.03744 -0.03734 -0.60520 D116 3.12036 -0.00021 0.00000 -0.00437 -0.00432 3.11604 D117 -0.00007 0.00000 0.00000 -0.00011 -0.00011 -0.00019 D118 -0.40379 -0.00013 0.00000 -0.00421 -0.00421 -0.40800 D119 1.37022 0.00006 0.00000 0.01416 0.01411 1.38433 D120 -2.31741 -0.00015 0.00000 -0.01926 -0.01925 -2.33666 D121 0.35058 0.00004 0.00000 0.00421 0.00422 0.35479 D122 -0.05314 -0.00008 0.00000 0.00011 0.00012 -0.05302 D123 1.72087 0.00010 0.00000 0.01848 0.01845 1.73931 D124 -1.96676 -0.00011 0.00000 -0.01493 -0.01492 -1.98168 D125 2.02207 0.00003 0.00000 -0.00122 -0.00122 2.02085 D126 1.61835 -0.00010 0.00000 -0.00532 -0.00532 1.61303 D127 -2.89083 0.00008 0.00000 0.01305 0.01301 -2.87782 D128 -0.29527 -0.00012 0.00000 -0.02036 -0.02035 -0.31562 D129 -0.80295 0.00035 0.00000 0.02352 0.02347 -0.77948 D130 -1.20666 0.00023 0.00000 0.01943 0.01937 -1.18730 D131 0.56734 0.00041 0.00000 0.03780 0.03770 0.60504 D132 -3.12028 0.00021 0.00000 0.00438 0.00433 -3.11595 Item Value Threshold Converged? Maximum Force 0.001011 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048260 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-7.033927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403690 -0.000492 -0.305245 2 1 0 1.769721 -0.000750 -1.316994 3 6 0 0.991412 -1.208267 0.239720 4 6 0 0.992240 1.207693 0.239426 5 1 0 0.857491 -1.281925 1.303219 6 1 0 1.310816 -2.124748 -0.223981 7 1 0 0.858760 1.281896 1.302934 8 1 0 1.311848 2.123807 -0.224873 9 6 0 -1.403032 0.000411 0.305776 10 1 0 -1.768178 0.000434 1.317855 11 6 0 -0.992112 -1.207534 -0.239838 12 6 0 -0.991321 1.208174 -0.239602 13 1 0 -0.859658 -1.280313 -1.303593 14 1 0 -1.311960 -2.123877 0.223811 15 1 0 -0.858653 1.281118 -1.303315 16 1 0 -1.310481 2.124655 0.224249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 C 1.387689 2.118307 0.000000 4 C 1.387685 2.118314 2.415961 0.000000 5 H 2.127807 3.055993 1.074426 2.710721 0.000000 6 H 2.127837 2.432414 1.075628 3.379556 1.802275 7 H 2.127841 3.055986 2.710891 1.074418 2.563821 8 H 2.127802 2.432307 3.379534 1.075634 3.760388 9 C 2.872462 3.563670 2.683026 2.683143 2.783746 10 H 3.563033 4.411254 3.199792 3.200061 2.922121 11 C 2.683486 3.200674 2.040672 3.162383 2.409894 12 C 2.683517 3.200879 3.162304 2.040583 3.463956 13 H 2.785209 2.924226 2.411113 3.464189 3.121550 14 H 3.487609 4.047037 2.478732 4.050794 2.565252 15 H 2.785116 2.924334 3.464209 2.410653 4.038362 16 H 3.487598 4.047274 4.050595 2.478623 4.179601 6 7 8 9 10 6 H 0.000000 7 H 3.760458 0.000000 8 H 4.248555 1.802304 0.000000 9 C 3.487394 2.784283 3.487259 0.000000 10 H 4.046463 2.922870 4.046639 1.075935 0.000000 11 C 2.478913 3.464554 4.050468 1.387689 2.118460 12 C 4.050735 2.409907 2.478545 1.387673 2.118446 13 H 2.567020 4.038794 4.179367 2.127340 3.055766 14 H 2.660728 4.180408 5.012834 2.127818 2.432645 15 H 4.179891 3.121225 2.565977 2.127377 3.055801 16 H 5.012937 2.565036 2.660511 2.127822 2.432648 11 12 13 14 15 11 C 0.000000 12 C 2.415709 0.000000 13 H 1.074437 2.709609 0.000000 14 H 1.075619 3.379367 1.802537 0.000000 15 H 2.709647 1.074434 2.561432 3.759201 0.000000 16 H 3.379382 1.075620 3.759169 4.248532 1.802541 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 -1.408262 -0.000528 0.282890 2 1 0 -1.790344 -0.000781 1.288687 3 6 0 -0.987335 -1.208300 -0.255430 4 6 0 -0.988226 1.207661 -0.255181 5 1 0 -0.836508 -1.281968 -1.316663 6 1 0 -1.314054 -2.124782 0.203143 7 1 0 -0.837844 1.281853 -1.316432 8 1 0 -1.315204 2.123773 0.203961 9 6 0 1.407827 0.000437 -0.283396 10 1 0 1.789030 0.000456 -1.289537 11 6 0 0.988308 -1.207511 0.255627 12 6 0 0.987461 1.208198 0.255345 13 1 0 0.838948 -1.280279 1.317141 14 1 0 1.315515 -2.123851 -0.202862 15 1 0 0.837884 1.281153 1.316813 16 1 0 1.313939 2.124680 -0.203381 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781566 4.0034631 2.4588339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3591372379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619203445 A.U. after 12 cycles Convg = 0.5165D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001826724 -0.000005120 -0.000502947 2 1 0.000203223 -0.000000183 0.000024734 3 6 -0.001336374 0.000292906 -0.000196160 4 6 -0.001340064 -0.000279595 -0.000207723 5 1 -0.000285341 0.000111703 -0.000257850 6 1 -0.000587605 -0.000267394 -0.000216857 7 1 -0.000293689 -0.000115205 -0.000254208 8 1 -0.000566303 0.000264883 -0.000198171 9 6 -0.001892089 -0.000005455 0.000494533 10 1 -0.000198176 0.000000435 -0.000031078 11 6 0.001274497 0.000377797 0.000215978 12 6 0.001291016 -0.000366060 0.000203030 13 1 0.000368466 0.000038388 0.000274023 14 1 0.000600733 -0.000282691 0.000193119 15 1 0.000338821 -0.000044354 0.000269024 16 1 0.000596159 0.000279943 0.000190554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001892089 RMS 0.000604630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000373298 RMS 0.000122732 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02296 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03719 0.03735 0.04006 Eigenvalues --- 0.04166 0.04189 0.04434 0.04886 0.04950 Eigenvalues --- 0.04972 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06791 0.06805 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24783 0.24989 Eigenvalues --- 0.25030 0.26266 0.27029 0.27571 0.28033 Eigenvalues --- 0.28279 0.31761 0.32356 0.32548 0.33116 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31377 0.31345 -0.23684 0.23653 -0.23596 R13 R24 R21 R18 R12 1 0.23561 -0.16379 0.16351 -0.16096 0.16074 RFO step: Lambda0=2.236815247D-11 Lambda=-1.62607007D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394757 RMS(Int)= 0.00002306 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03333 R2 2.62235 0.00018 0.00000 0.00277 0.00277 2.62512 R3 2.62234 0.00019 0.00000 0.00279 0.00278 2.62513 R4 5.07105 0.00016 0.00000 -0.02100 -0.02100 5.05006 R5 5.07111 0.00016 0.00000 -0.02094 -0.02094 5.05017 R6 5.26328 -0.00005 0.00000 -0.01718 -0.01716 5.24612 R7 5.26311 -0.00004 0.00000 -0.01682 -0.01680 5.24631 R8 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R9 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R10 5.07018 0.00017 0.00000 -0.02098 -0.02098 5.04921 R11 3.85631 -0.00027 0.00000 -0.04095 -0.04097 3.81535 R12 4.55634 -0.00037 0.00000 -0.03265 -0.03264 4.52370 R13 4.68412 -0.00031 0.00000 -0.03436 -0.03436 4.64977 R14 2.03035 -0.00003 0.00000 0.00002 0.00000 2.03036 R15 2.03265 0.00022 0.00000 0.00039 0.00037 2.03302 R16 5.07041 0.00018 0.00000 -0.02099 -0.02099 5.04941 R17 3.85614 -0.00027 0.00000 -0.04086 -0.04088 3.81526 R18 4.55547 -0.00037 0.00000 -0.03221 -0.03221 4.52326 R19 4.68392 -0.00031 0.00000 -0.03425 -0.03425 4.64967 R20 5.26052 -0.00005 0.00000 -0.01714 -0.01712 5.24340 R21 4.55404 -0.00035 0.00000 -0.03230 -0.03230 4.52174 R22 4.68447 -0.00030 0.00000 -0.03411 -0.03411 4.65036 R23 5.26153 -0.00005 0.00000 -0.01728 -0.01726 5.24427 R24 4.55406 -0.00035 0.00000 -0.03224 -0.03224 4.52183 R25 4.68377 -0.00029 0.00000 -0.03384 -0.03383 4.64994 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62235 0.00017 0.00000 0.00273 0.00272 2.62508 R28 2.62232 0.00018 0.00000 0.00275 0.00275 2.62507 R29 2.03039 -0.00001 0.00000 -0.00001 -0.00003 2.03036 R30 2.03263 0.00023 0.00000 0.00042 0.00040 2.03302 R31 2.03039 -0.00001 0.00000 0.00000 -0.00002 2.03037 R32 2.03263 0.00023 0.00000 0.00042 0.00040 2.03302 A1 2.06026 0.00009 0.00000 0.00038 0.00038 2.06064 A2 2.06028 0.00009 0.00000 0.00038 0.00037 2.06065 A3 1.90344 0.00009 0.00000 0.00191 0.00191 1.90535 A4 1.90364 0.00008 0.00000 0.00188 0.00188 1.90553 A5 1.51004 0.00009 0.00000 0.00055 0.00055 1.51059 A6 1.51023 0.00009 0.00000 0.00054 0.00054 1.51077 A7 2.11243 -0.00025 0.00000 -0.00461 -0.00467 2.10776 A8 1.68831 -0.00019 0.00000 -0.00446 -0.00447 1.68385 A9 1.87539 -0.00016 0.00000 -0.00478 -0.00479 1.87060 A10 1.68841 -0.00019 0.00000 -0.00447 -0.00448 1.68393 A11 1.87529 -0.00016 0.00000 -0.00474 -0.00475 1.87055 A12 0.93376 -0.00004 0.00000 0.00392 0.00392 0.93768 A13 1.03620 -0.00001 0.00000 0.00389 0.00388 1.04008 A14 1.03615 -0.00001 0.00000 0.00392 0.00391 1.04007 A15 0.95562 0.00002 0.00000 0.00303 0.00303 0.95865 A16 2.07764 0.00003 0.00000 -0.00266 -0.00268 2.07496 A17 2.07608 -0.00007 0.00000 -0.00136 -0.00139 2.07469 A18 1.45325 0.00019 0.00000 0.00446 0.00446 1.45771 A19 2.20813 0.00023 0.00000 0.00982 0.00985 2.21798 A20 1.98812 0.00005 0.00000 -0.00195 -0.00197 1.98615 A21 2.13629 -0.00001 0.00000 0.00597 0.00599 2.14228 A22 1.43559 -0.00009 0.00000 0.00117 0.00116 1.43675 A23 2.29089 -0.00011 0.00000 0.00398 0.00398 2.29487 A24 1.49731 -0.00013 0.00000 0.00012 0.00010 1.49741 A25 1.52922 -0.00017 0.00000 -0.00131 -0.00132 1.52791 A26 0.85538 0.00006 0.00000 0.00476 0.00478 0.86016 A27 0.84632 0.00006 0.00000 0.00516 0.00518 0.85150 A28 0.75458 0.00010 0.00000 0.00527 0.00530 0.75988 A29 2.07771 0.00003 0.00000 -0.00271 -0.00273 2.07498 A30 2.07602 -0.00007 0.00000 -0.00135 -0.00138 2.07464 A31 1.45317 0.00019 0.00000 0.00446 0.00446 1.45764 A32 2.20825 0.00023 0.00000 0.00979 0.00982 2.21807 A33 1.98817 0.00005 0.00000 -0.00196 -0.00198 1.98619 A34 2.13646 -0.00002 0.00000 0.00591 0.00593 2.14239 A35 1.43548 -0.00009 0.00000 0.00119 0.00118 1.43665 A36 2.29049 -0.00010 0.00000 0.00411 0.00411 2.29460 A37 1.49668 -0.00012 0.00000 0.00029 0.00028 1.49696 A38 1.52911 -0.00016 0.00000 -0.00121 -0.00122 1.52789 A39 0.85543 0.00006 0.00000 0.00473 0.00475 0.86018 A40 0.84631 0.00006 0.00000 0.00515 0.00517 0.85148 A41 0.75467 0.00010 0.00000 0.00523 0.00525 0.75993 A42 0.93403 -0.00003 0.00000 0.00393 0.00392 0.93795 A43 1.03699 -0.00003 0.00000 0.00376 0.00376 1.04076 A44 1.90291 0.00008 0.00000 0.00183 0.00183 1.90474 A45 1.68870 -0.00019 0.00000 -0.00444 -0.00445 1.68425 A46 1.03702 -0.00003 0.00000 0.00377 0.00377 1.04079 A47 1.90309 0.00008 0.00000 0.00181 0.00181 1.90491 A48 1.68867 -0.00019 0.00000 -0.00446 -0.00446 1.68420 A49 0.95701 -0.00002 0.00000 0.00272 0.00272 0.95973 A50 1.50931 0.00009 0.00000 0.00047 0.00047 1.50978 A51 1.87635 -0.00018 0.00000 -0.00486 -0.00487 1.87148 A52 1.50955 0.00009 0.00000 0.00044 0.00044 1.51000 A53 1.87644 -0.00018 0.00000 -0.00491 -0.00492 1.87152 A54 2.06050 0.00009 0.00000 0.00034 0.00033 2.06082 A55 2.06050 0.00009 0.00000 0.00034 0.00034 2.06083 A56 2.11208 -0.00025 0.00000 -0.00455 -0.00461 2.10747 A57 0.85564 0.00005 0.00000 0.00465 0.00467 0.86031 A58 0.84621 0.00006 0.00000 0.00514 0.00515 0.85136 A59 1.45294 0.00020 0.00000 0.00447 0.00447 1.45741 A60 2.29053 -0.00011 0.00000 0.00382 0.00382 2.29436 A61 0.75462 0.00010 0.00000 0.00529 0.00531 0.75993 A62 2.13794 -0.00004 0.00000 0.00574 0.00576 2.14370 A63 1.49665 -0.00011 0.00000 0.00011 0.00010 1.49675 A64 2.20764 0.00024 0.00000 0.00979 0.00982 2.21746 A65 1.43714 -0.00012 0.00000 0.00090 0.00088 1.43802 A66 1.52906 -0.00017 0.00000 -0.00143 -0.00144 1.52762 A67 2.07686 0.00008 0.00000 -0.00228 -0.00230 2.07457 A68 2.07606 -0.00007 0.00000 -0.00132 -0.00135 2.07471 A69 1.98856 0.00001 0.00000 -0.00221 -0.00222 1.98634 A70 0.85565 0.00005 0.00000 0.00463 0.00465 0.86030 A71 0.84624 0.00006 0.00000 0.00512 0.00513 0.85137 A72 1.45292 0.00020 0.00000 0.00445 0.00445 1.45737 A73 2.29047 -0.00011 0.00000 0.00384 0.00384 2.29431 A74 0.75469 0.00010 0.00000 0.00526 0.00528 0.75998 A75 2.13747 -0.00003 0.00000 0.00595 0.00597 2.14343 A76 1.49643 -0.00011 0.00000 0.00015 0.00014 1.49657 A77 2.20793 0.00024 0.00000 0.00970 0.00973 2.21766 A78 1.43646 -0.00011 0.00000 0.00114 0.00113 1.43758 A79 1.52918 -0.00017 0.00000 -0.00142 -0.00143 1.52776 A80 2.07695 0.00008 0.00000 -0.00232 -0.00234 2.07461 A81 2.07609 -0.00007 0.00000 -0.00135 -0.00138 2.07471 A82 1.98857 0.00001 0.00000 -0.00223 -0.00224 1.98633 D1 2.87790 0.00000 0.00000 -0.00406 -0.00406 2.87384 D2 0.31544 -0.00004 0.00000 0.00768 0.00768 0.32312 D3 -2.02176 -0.00001 0.00000 0.00049 0.00049 -2.02127 D4 -1.61344 0.00008 0.00000 0.00249 0.00249 -1.61095 D5 -0.60533 -0.00020 0.00000 -0.01661 -0.01658 -0.62191 D6 3.11539 -0.00024 0.00000 -0.00487 -0.00484 3.11055 D7 0.77820 -0.00021 0.00000 -0.01206 -0.01203 0.76616 D8 1.18651 -0.00012 0.00000 -0.01006 -0.01003 1.17648 D9 -1.38371 0.00001 0.00000 -0.00456 -0.00455 -1.38826 D10 2.33701 -0.00003 0.00000 0.00718 0.00719 2.34420 D11 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D12 0.40813 0.00009 0.00000 0.00200 0.00200 0.41013 D13 -1.73876 0.00005 0.00000 -0.00598 -0.00598 -1.74475 D14 1.98196 0.00001 0.00000 0.00576 0.00576 1.98771 D15 -0.35524 0.00004 0.00000 -0.00143 -0.00143 -0.35667 D16 0.05308 0.00012 0.00000 0.00057 0.00057 0.05365 D17 -2.87745 0.00000 0.00000 0.00400 0.00399 -2.87346 D18 -0.31484 0.00004 0.00000 -0.00784 -0.00785 -0.32269 D19 2.02179 0.00001 0.00000 -0.00049 -0.00049 2.02130 D20 1.61391 -0.00008 0.00000 -0.00253 -0.00253 1.61138 D21 0.60579 0.00020 0.00000 0.01654 0.01651 0.62230 D22 -3.11479 0.00024 0.00000 0.00471 0.00467 -3.11012 D23 -0.77816 0.00021 0.00000 0.01206 0.01203 -0.76613 D24 -1.18605 0.00012 0.00000 0.01002 0.00999 -1.17606 D25 1.38434 -0.00002 0.00000 0.00446 0.00446 1.38880 D26 -2.33624 0.00002 0.00000 -0.00738 -0.00738 -2.34362 D27 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D28 -0.40749 -0.00009 0.00000 -0.00207 -0.00207 -0.40955 D29 1.73949 -0.00005 0.00000 0.00588 0.00588 1.74537 D30 -1.98109 -0.00001 0.00000 -0.00596 -0.00596 -1.98704 D31 0.35554 -0.00003 0.00000 0.00140 0.00140 0.35694 D32 -0.05234 -0.00012 0.00000 -0.00064 -0.00064 -0.05298 D33 2.46212 0.00005 0.00000 0.00045 0.00045 2.46257 D34 1.43804 -0.00005 0.00000 -0.00224 -0.00226 1.43578 D35 -2.14404 -0.00004 0.00000 0.00111 0.00113 -2.14292 D36 1.99269 -0.00009 0.00000 -0.00301 -0.00301 1.98968 D37 -1.67778 0.00008 0.00000 -0.00061 -0.00062 -1.67841 D38 -2.70187 -0.00001 0.00000 -0.00330 -0.00333 -2.70520 D39 -0.00076 0.00000 0.00000 0.00006 0.00006 -0.00071 D40 -2.14722 -0.00005 0.00000 -0.00407 -0.00408 -2.15130 D41 -2.07497 0.00008 0.00000 0.00237 0.00237 -2.07260 D42 -3.09906 -0.00001 0.00000 -0.00032 -0.00033 -3.09939 D43 -0.39795 0.00000 0.00000 0.00303 0.00305 -0.39490 D44 -2.54441 -0.00005 0.00000 -0.00109 -0.00108 -2.54549 D45 -2.53300 0.00009 0.00000 0.00183 0.00184 -2.53117 D46 2.72609 0.00000 0.00000 -0.00085 -0.00087 2.72523 D47 -0.85598 0.00001 0.00000 0.00250 0.00252 -0.85347 D48 -3.00244 -0.00004 0.00000 -0.00162 -0.00162 -3.00406 D49 -2.46191 -0.00005 0.00000 -0.00049 -0.00049 -2.46240 D50 -1.43773 0.00005 0.00000 0.00217 0.00219 -1.43554 D51 2.14365 0.00004 0.00000 -0.00106 -0.00107 2.14258 D52 -1.99309 0.00009 0.00000 0.00301 0.00301 -1.99008 D53 1.67799 -0.00008 0.00000 0.00057 0.00059 1.67857 D54 2.70217 0.00001 0.00000 0.00323 0.00327 2.70543 D55 0.00036 0.00000 0.00000 0.00001 0.00001 0.00036 D56 2.14681 0.00005 0.00000 0.00407 0.00408 2.15089 D57 2.07559 -0.00009 0.00000 -0.00247 -0.00248 2.07311 D58 3.09977 0.00001 0.00000 0.00019 0.00020 3.09997 D59 0.39796 0.00000 0.00000 -0.00304 -0.00306 0.39490 D60 2.54441 0.00005 0.00000 0.00103 0.00102 2.54543 D61 2.53363 -0.00009 0.00000 -0.00193 -0.00193 2.53170 D62 -2.72538 0.00000 0.00000 0.00073 0.00075 -2.72463 D63 0.85600 -0.00001 0.00000 -0.00249 -0.00251 0.85349 D64 3.00245 0.00004 0.00000 0.00157 0.00157 3.00402 D65 -0.39730 0.00000 0.00000 0.00301 0.00302 -0.39427 D66 -0.85511 0.00000 0.00000 0.00237 0.00239 -0.85273 D67 -2.14311 -0.00004 0.00000 0.00112 0.00113 -2.14198 D68 0.00036 0.00000 0.00000 0.00001 0.00001 0.00036 D69 -2.54423 -0.00004 0.00000 -0.00112 -0.00112 -2.54535 D70 -3.00205 -0.00004 0.00000 -0.00176 -0.00176 -3.00381 D71 1.99314 -0.00008 0.00000 -0.00301 -0.00301 1.99012 D72 -2.14658 -0.00005 0.00000 -0.00412 -0.00414 -2.15072 D73 -2.07455 0.00007 0.00000 0.00221 0.00221 -2.07233 D74 -2.53236 0.00008 0.00000 0.00157 0.00158 -2.53079 D75 2.46282 0.00003 0.00000 0.00032 0.00032 2.46314 D76 -1.67689 0.00007 0.00000 -0.00079 -0.00081 -1.67770 D77 -3.09867 -0.00001 0.00000 -0.00039 -0.00040 -3.09907 D78 2.72670 -0.00001 0.00000 -0.00102 -0.00104 2.72566 D79 1.43870 -0.00005 0.00000 -0.00227 -0.00230 1.43641 D80 -2.70101 -0.00001 0.00000 -0.00339 -0.00342 -2.70443 D81 2.02366 0.00011 0.00000 0.00269 0.00269 2.02635 D82 0.39730 0.00000 0.00000 -0.00301 -0.00303 0.39427 D83 0.85519 0.00000 0.00000 -0.00239 -0.00240 0.85279 D84 2.14276 0.00004 0.00000 -0.00108 -0.00109 2.14166 D85 -0.00076 0.00000 0.00000 0.00006 0.00006 -0.00071 D86 2.54391 0.00004 0.00000 0.00118 0.00118 2.54509 D87 3.00179 0.00004 0.00000 0.00180 0.00180 3.00360 D88 -1.99383 0.00008 0.00000 0.00311 0.00311 -1.99071 D89 2.14584 0.00005 0.00000 0.00425 0.00426 2.15010 D90 2.07496 -0.00007 0.00000 -0.00222 -0.00223 2.07273 D91 2.53284 -0.00008 0.00000 -0.00160 -0.00160 2.53124 D92 -2.46277 -0.00003 0.00000 -0.00030 -0.00029 -2.46307 D93 1.67689 -0.00007 0.00000 0.00084 0.00086 1.67775 D94 3.09918 0.00001 0.00000 0.00033 0.00034 3.09952 D95 -2.72612 0.00001 0.00000 0.00095 0.00097 -2.72515 D96 -1.43855 0.00005 0.00000 0.00225 0.00228 -1.43628 D97 2.70111 0.00001 0.00000 0.00339 0.00342 2.70454 D98 -2.02323 -0.00011 0.00000 -0.00273 -0.00273 -2.02597 D99 0.91029 -0.00012 0.00000 -0.00582 -0.00584 0.90445 D100 -0.91065 0.00012 0.00000 0.00589 0.00590 -0.90476 D101 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D102 0.40875 0.00009 0.00000 0.00200 0.00200 0.41075 D103 -1.38429 0.00002 0.00000 -0.00449 -0.00448 -1.38877 D104 2.33694 -0.00003 0.00000 0.00700 0.00700 2.34395 D105 -0.35445 0.00003 0.00000 -0.00156 -0.00156 -0.35601 D106 0.05391 0.00012 0.00000 0.00047 0.00046 0.05437 D107 -1.73913 0.00005 0.00000 -0.00602 -0.00602 -1.74515 D108 1.98210 0.00000 0.00000 0.00547 0.00547 1.98757 D109 -2.02084 -0.00001 0.00000 0.00057 0.00057 -2.02027 D110 -1.61248 0.00008 0.00000 0.00259 0.00259 -1.60989 D111 2.87766 0.00001 0.00000 -0.00389 -0.00389 2.87377 D112 0.31571 -0.00004 0.00000 0.00759 0.00760 0.32331 D113 0.77949 -0.00022 0.00000 -0.01209 -0.01206 0.76743 D114 1.18784 -0.00013 0.00000 -0.01006 -0.01003 1.17781 D115 -0.60520 -0.00020 0.00000 -0.01654 -0.01651 -0.62171 D116 3.11604 -0.00025 0.00000 -0.00506 -0.00503 3.11101 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 -0.40800 -0.00009 0.00000 -0.00210 -0.00210 -0.41010 D119 1.38433 -0.00001 0.00000 0.00463 0.00463 1.38897 D120 -2.33666 0.00003 0.00000 -0.00703 -0.00703 -2.34368 D121 0.35479 -0.00003 0.00000 0.00150 0.00151 0.35630 D122 -0.05302 -0.00012 0.00000 -0.00059 -0.00059 -0.05361 D123 1.73931 -0.00004 0.00000 0.00614 0.00614 1.74546 D124 -1.98168 0.00000 0.00000 -0.00552 -0.00552 -1.98719 D125 2.02085 0.00001 0.00000 -0.00056 -0.00056 2.02029 D126 1.61303 -0.00008 0.00000 -0.00266 -0.00266 1.61037 D127 -2.87782 0.00000 0.00000 0.00408 0.00407 -2.87374 D128 -0.31562 0.00004 0.00000 -0.00758 -0.00759 -0.32321 D129 -0.77948 0.00022 0.00000 0.01209 0.01207 -0.76741 D130 -1.18730 0.00012 0.00000 0.01000 0.00997 -1.17733 D131 0.60504 0.00020 0.00000 0.01673 0.01670 0.62174 D132 -3.11595 0.00025 0.00000 0.00507 0.00504 -3.11091 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019748 0.001800 NO RMS Displacement 0.003948 0.001200 NO Predicted change in Energy=-8.279885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401668 -0.000493 -0.306315 2 1 0 1.768429 -0.000744 -1.317871 3 6 0 0.980962 -1.207942 0.236660 4 6 0 0.981794 1.207374 0.236384 5 1 0 0.850329 -1.281115 1.300597 6 1 0 1.301528 -2.125057 -0.225441 7 1 0 0.851554 1.281015 1.300334 8 1 0 1.302695 2.124129 -0.226206 9 6 0 -1.401079 0.000424 0.306763 10 1 0 -1.766879 0.000464 1.318662 11 6 0 -0.981733 -1.207207 -0.236800 12 6 0 -0.980964 1.207862 -0.236626 13 1 0 -0.852373 -1.279924 -1.300924 14 1 0 -1.302602 -2.124193 0.225355 15 1 0 -0.851572 1.280705 -1.300739 16 1 0 -1.301172 2.124985 0.225716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.389154 2.119905 0.000000 4 C 1.389158 2.119918 2.415316 0.000000 5 H 2.127471 3.055918 1.074422 2.709688 0.000000 6 H 2.128460 2.433949 1.075825 3.379439 1.801281 7 H 2.127489 3.055906 2.709808 1.074419 2.562130 8 H 2.128434 2.433870 3.379416 1.075828 3.759182 9 C 2.869016 3.561631 2.671925 2.672034 2.774687 10 H 3.560932 4.410182 3.190863 3.191107 2.914198 11 C 2.672375 3.191811 2.018994 3.147943 2.392803 12 C 2.672436 3.192018 3.147898 2.018951 3.451333 13 H 2.776129 2.916366 2.393838 3.451686 3.109198 14 H 3.479346 4.040027 2.460550 4.039545 2.549909 15 H 2.776227 2.916643 3.451832 2.393608 4.028194 16 H 3.479375 4.040276 4.039388 2.460499 4.169633 6 7 8 9 10 6 H 0.000000 7 H 3.759228 0.000000 8 H 4.249186 1.801304 0.000000 9 C 3.479223 2.775149 3.479162 0.000000 10 H 4.039457 2.914847 4.039660 1.075988 0.000000 11 C 2.460865 3.451807 4.039371 1.389131 2.119996 12 C 4.039584 2.392848 2.460641 1.389127 2.119998 13 H 2.551510 4.028439 4.169762 2.127211 3.055805 14 H 2.642860 4.170300 5.003970 2.128455 2.434140 15 H 4.170291 3.109055 2.550853 2.127238 3.055825 16 H 5.004043 2.549768 2.642793 2.128452 2.434132 11 12 13 14 15 11 C 0.000000 12 C 2.415069 0.000000 13 H 1.074422 2.708938 0.000000 14 H 1.075829 3.379270 1.801395 0.000000 15 H 2.708988 1.074423 2.560630 3.758421 0.000000 16 H 3.379270 1.075829 3.758384 4.249178 1.801392 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 1.407394 -0.000352 -0.278403 2 1 0 1.794182 -0.000544 -1.282472 3 6 0 0.976106 -1.207856 0.256082 4 6 0 0.976698 1.207460 0.255870 5 1 0 0.824367 -1.281065 1.317212 6 1 0 1.305884 -2.124928 -0.199577 7 1 0 0.825335 1.281065 1.317024 8 1 0 1.306633 2.124258 -0.200235 9 6 0 -1.406981 0.000267 0.278865 10 1 0 -1.792814 0.000248 1.283296 11 6 0 -0.976794 -1.207310 -0.256282 12 6 0 -0.976275 1.207759 -0.256046 13 1 0 -0.826309 -1.279990 -1.317628 14 1 0 -1.306689 -2.124338 0.199388 15 1 0 -0.825772 1.280639 -1.317377 16 1 0 -1.305699 2.124839 0.199861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829563 4.0467562 2.4746214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8280938512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619291794 A.U. after 13 cycles Convg = 0.1747D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001223155 -0.000001633 -0.000466903 2 1 0.000244206 -0.000000113 0.000112032 3 6 0.000138139 0.000516205 0.000233505 4 6 0.000133377 -0.000511182 0.000223706 5 1 -0.000027331 0.000021498 -0.000105267 6 1 -0.000422917 -0.000223711 -0.000171858 7 1 -0.000036780 -0.000022837 -0.000104584 8 1 -0.000408355 0.000223146 -0.000158545 9 6 -0.001291411 -0.000002768 0.000421526 10 1 -0.000244526 0.000000674 -0.000111256 11 6 -0.000170736 0.000527941 -0.000199224 12 6 -0.000160786 -0.000521478 -0.000206583 13 1 0.000095130 -0.000009434 0.000110240 14 1 0.000424685 -0.000224790 0.000157540 15 1 0.000082165 0.000004563 0.000109654 16 1 0.000421987 0.000223918 0.000156018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291411 RMS 0.000357501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213305 RMS 0.000082252 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06775 0.06824 0.06832 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12777 0.24732 0.24930 Eigenvalues --- 0.24968 0.26202 0.26943 0.27501 0.27952 Eigenvalues --- 0.28209 0.31690 0.32311 0.32464 0.33060 Eigenvalues --- 0.36482 0.36485 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31419 0.31376 -0.23664 0.23624 -0.23574 R13 R24 R21 R18 R12 1 0.23531 -0.16376 0.16341 -0.16094 0.16064 RFO step: Lambda0=2.303128695D-11 Lambda=-1.71501189D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070469 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62512 -0.00004 0.00000 0.00031 0.00031 2.62543 R3 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R4 5.05006 0.00020 0.00000 0.00152 0.00152 5.05157 R5 5.05017 0.00020 0.00000 0.00153 0.00153 5.05170 R6 5.24612 0.00004 0.00000 -0.00057 -0.00057 5.24555 R7 5.24631 0.00004 0.00000 -0.00050 -0.00050 5.24581 R8 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R9 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R10 5.04921 0.00021 0.00000 0.00163 0.00163 5.05083 R11 3.81535 0.00007 0.00000 -0.00149 -0.00149 3.81386 R12 4.52370 -0.00009 0.00000 -0.00315 -0.00315 4.52055 R13 4.64977 -0.00006 0.00000 -0.00338 -0.00338 4.64639 R14 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R15 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R16 5.04941 0.00021 0.00000 0.00161 0.00161 5.05102 R17 3.81526 0.00007 0.00000 -0.00146 -0.00146 3.81380 R18 4.52326 -0.00009 0.00000 -0.00305 -0.00305 4.52022 R19 4.64967 -0.00005 0.00000 -0.00334 -0.00334 4.64633 R20 5.24340 0.00005 0.00000 -0.00015 -0.00015 5.24325 R21 4.52174 -0.00007 0.00000 -0.00276 -0.00276 4.51898 R22 4.65036 -0.00005 0.00000 -0.00334 -0.00334 4.64702 R23 5.24427 0.00005 0.00000 -0.00027 -0.00027 5.24400 R24 4.52183 -0.00007 0.00000 -0.00280 -0.00280 4.51903 R25 4.64994 -0.00005 0.00000 -0.00323 -0.00323 4.64671 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62508 -0.00004 0.00000 0.00031 0.00031 2.62539 R28 2.62507 -0.00004 0.00000 0.00031 0.00031 2.62538 R29 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03020 R30 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R31 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R32 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 A1 2.06064 0.00008 0.00000 0.00048 0.00048 2.06112 A2 2.06065 0.00008 0.00000 0.00048 0.00048 2.06114 A3 1.90535 0.00007 0.00000 0.00087 0.00087 1.90622 A4 1.90553 0.00007 0.00000 0.00086 0.00086 1.90639 A5 1.51059 0.00008 0.00000 0.00090 0.00090 1.51149 A6 1.51077 0.00008 0.00000 0.00090 0.00090 1.51167 A7 2.10776 -0.00020 0.00000 -0.00151 -0.00151 2.10625 A8 1.68385 -0.00017 0.00000 -0.00159 -0.00159 1.68226 A9 1.87060 -0.00013 0.00000 -0.00150 -0.00150 1.86910 A10 1.68393 -0.00017 0.00000 -0.00159 -0.00159 1.68234 A11 1.87055 -0.00013 0.00000 -0.00149 -0.00149 1.86905 A12 0.93768 -0.00011 0.00000 -0.00059 -0.00059 0.93709 A13 1.04008 -0.00009 0.00000 -0.00044 -0.00044 1.03964 A14 1.04007 -0.00008 0.00000 -0.00043 -0.00043 1.03964 A15 0.95865 -0.00005 0.00000 -0.00029 -0.00029 0.95836 A16 2.07496 0.00007 0.00000 -0.00011 -0.00011 2.07485 A17 2.07469 -0.00005 0.00000 0.00043 0.00043 2.07512 A18 1.45771 0.00017 0.00000 0.00159 0.00159 1.45930 A19 2.21798 0.00013 0.00000 0.00184 0.00185 2.21982 A20 1.98615 0.00002 0.00000 0.00003 0.00002 1.98617 A21 2.14228 -0.00006 0.00000 -0.00040 -0.00040 2.14188 A22 1.43675 -0.00008 0.00000 -0.00064 -0.00064 1.43610 A23 2.29487 -0.00015 0.00000 -0.00153 -0.00153 2.29334 A24 1.49741 -0.00011 0.00000 -0.00105 -0.00105 1.49636 A25 1.52791 -0.00014 0.00000 -0.00198 -0.00198 1.52593 A26 0.86016 -0.00001 0.00000 0.00007 0.00007 0.86023 A27 0.85150 -0.00002 0.00000 0.00027 0.00027 0.85177 A28 0.75988 0.00003 0.00000 0.00056 0.00056 0.76044 A29 2.07498 0.00007 0.00000 -0.00011 -0.00012 2.07487 A30 2.07464 -0.00005 0.00000 0.00044 0.00044 2.07508 A31 1.45764 0.00017 0.00000 0.00160 0.00160 1.45923 A32 2.21807 0.00013 0.00000 0.00184 0.00184 2.21991 A33 1.98619 0.00002 0.00000 0.00001 0.00001 1.98620 A34 2.14239 -0.00006 0.00000 -0.00044 -0.00044 2.14195 A35 1.43665 -0.00008 0.00000 -0.00066 -0.00066 1.43600 A36 2.29460 -0.00015 0.00000 -0.00147 -0.00147 2.29313 A37 1.49696 -0.00011 0.00000 -0.00097 -0.00097 1.49599 A38 1.52789 -0.00013 0.00000 -0.00195 -0.00195 1.52594 A39 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86024 A40 0.85148 -0.00002 0.00000 0.00027 0.00027 0.85175 A41 0.75993 0.00003 0.00000 0.00054 0.00054 0.76047 A42 0.93795 -0.00011 0.00000 -0.00064 -0.00064 0.93731 A43 1.04076 -0.00010 0.00000 -0.00058 -0.00058 1.04017 A44 1.90474 0.00007 0.00000 0.00086 0.00086 1.90560 A45 1.68425 -0.00017 0.00000 -0.00163 -0.00163 1.68262 A46 1.04079 -0.00010 0.00000 -0.00058 -0.00058 1.04020 A47 1.90491 0.00007 0.00000 0.00085 0.00085 1.90576 A48 1.68420 -0.00017 0.00000 -0.00163 -0.00163 1.68257 A49 0.95973 -0.00008 0.00000 -0.00054 -0.00055 0.95918 A50 1.50978 0.00009 0.00000 0.00092 0.00092 1.51070 A51 1.87148 -0.00015 0.00000 -0.00167 -0.00167 1.86981 A52 1.51000 0.00009 0.00000 0.00090 0.00090 1.51090 A53 1.87152 -0.00015 0.00000 -0.00168 -0.00168 1.86985 A54 2.06082 0.00008 0.00000 0.00041 0.00041 2.06123 A55 2.06083 0.00008 0.00000 0.00041 0.00041 2.06124 A56 2.10747 -0.00020 0.00000 -0.00142 -0.00142 2.10605 A57 0.86031 -0.00002 0.00000 0.00002 0.00002 0.86033 A58 0.85136 -0.00002 0.00000 0.00028 0.00028 0.85164 A59 1.45741 0.00017 0.00000 0.00163 0.00163 1.45904 A60 2.29436 -0.00015 0.00000 -0.00153 -0.00153 2.29283 A61 0.75993 0.00003 0.00000 0.00054 0.00054 0.76047 A62 2.14370 -0.00008 0.00000 -0.00067 -0.00068 2.14303 A63 1.49675 -0.00010 0.00000 -0.00100 -0.00100 1.49575 A64 2.21746 0.00014 0.00000 0.00190 0.00190 2.21936 A65 1.43802 -0.00010 0.00000 -0.00089 -0.00089 1.43713 A66 1.52762 -0.00014 0.00000 -0.00200 -0.00200 1.52562 A67 2.07457 0.00010 0.00000 0.00003 0.00003 2.07460 A68 2.07471 -0.00005 0.00000 0.00044 0.00044 2.07515 A69 1.98634 0.00000 0.00000 -0.00002 -0.00003 1.98631 A70 0.86030 -0.00002 0.00000 0.00002 0.00002 0.86032 A71 0.85137 -0.00002 0.00000 0.00027 0.00027 0.85164 A72 1.45737 0.00017 0.00000 0.00162 0.00163 1.45900 A73 2.29431 -0.00015 0.00000 -0.00152 -0.00152 2.29279 A74 0.75998 0.00003 0.00000 0.00053 0.00053 0.76050 A75 2.14343 -0.00008 0.00000 -0.00062 -0.00062 2.14281 A76 1.49657 -0.00010 0.00000 -0.00098 -0.00098 1.49559 A77 2.21766 0.00014 0.00000 0.00186 0.00186 2.21952 A78 1.43758 -0.00010 0.00000 -0.00082 -0.00082 1.43677 A79 1.52776 -0.00014 0.00000 -0.00200 -0.00200 1.52576 A80 2.07461 0.00010 0.00000 0.00003 0.00003 2.07464 A81 2.07471 -0.00005 0.00000 0.00043 0.00043 2.07515 A82 1.98633 0.00000 0.00000 -0.00003 -0.00003 1.98630 D1 2.87384 -0.00001 0.00000 -0.00013 -0.00013 2.87371 D2 0.32312 -0.00010 0.00000 -0.00076 -0.00076 0.32235 D3 -2.02127 -0.00001 0.00000 -0.00014 -0.00014 -2.02141 D4 -1.61095 0.00004 0.00000 0.00021 0.00021 -1.61074 D5 -0.62191 -0.00009 0.00000 -0.00175 -0.00175 -0.62366 D6 3.11055 -0.00018 0.00000 -0.00239 -0.00239 3.10817 D7 0.76616 -0.00009 0.00000 -0.00176 -0.00176 0.76440 D8 1.17648 -0.00004 0.00000 -0.00141 -0.00141 1.17507 D9 -1.38826 0.00000 0.00000 0.00006 0.00006 -1.38821 D10 2.34420 -0.00009 0.00000 -0.00058 -0.00058 2.34362 D11 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D12 0.41013 0.00005 0.00000 0.00039 0.00039 0.41052 D13 -1.74475 0.00004 0.00000 0.00026 0.00026 -1.74449 D14 1.98771 -0.00005 0.00000 -0.00038 -0.00038 1.98734 D15 -0.35667 0.00005 0.00000 0.00025 0.00025 -0.35642 D16 0.05365 0.00009 0.00000 0.00060 0.00060 0.05424 D17 -2.87346 0.00001 0.00000 0.00006 0.00006 -2.87339 D18 -0.32269 0.00010 0.00000 0.00068 0.00068 -0.32201 D19 2.02130 0.00001 0.00000 0.00013 0.00013 2.02143 D20 1.61138 -0.00004 0.00000 -0.00024 -0.00024 1.61114 D21 0.62230 0.00009 0.00000 0.00169 0.00169 0.62398 D22 -3.11012 0.00018 0.00000 0.00231 0.00230 -3.10782 D23 -0.76613 0.00009 0.00000 0.00176 0.00176 -0.76438 D24 -1.17606 0.00004 0.00000 0.00139 0.00139 -1.17467 D25 1.38880 0.00000 0.00000 -0.00013 -0.00013 1.38867 D26 -2.34362 0.00009 0.00000 0.00049 0.00048 -2.34313 D27 0.00037 0.00000 0.00000 -0.00006 -0.00006 0.00031 D28 -0.40955 -0.00005 0.00000 -0.00043 -0.00043 -0.40999 D29 1.74537 -0.00005 0.00000 -0.00034 -0.00034 1.74503 D30 -1.98704 0.00004 0.00000 0.00028 0.00028 -1.98677 D31 0.35694 -0.00005 0.00000 -0.00027 -0.00027 0.35667 D32 -0.05298 -0.00009 0.00000 -0.00064 -0.00064 -0.05362 D33 2.46257 0.00003 0.00000 0.00024 0.00024 2.46281 D34 1.43578 -0.00002 0.00000 -0.00037 -0.00037 1.43541 D35 -2.14292 -0.00003 0.00000 0.00004 0.00004 -2.14287 D36 1.98968 -0.00007 0.00000 -0.00150 -0.00150 1.98818 D37 -1.67841 0.00007 0.00000 0.00032 0.00032 -1.67809 D38 -2.70520 0.00001 0.00000 -0.00029 -0.00030 -2.70550 D39 -0.00071 0.00000 0.00000 0.00012 0.00012 -0.00059 D40 -2.15130 -0.00003 0.00000 -0.00142 -0.00142 -2.15272 D41 -2.07260 0.00005 0.00000 0.00060 0.00060 -2.07200 D42 -3.09939 -0.00001 0.00000 -0.00001 -0.00001 -3.09941 D43 -0.39490 -0.00002 0.00000 0.00040 0.00040 -0.39450 D44 -2.54549 -0.00005 0.00000 -0.00114 -0.00114 -2.54663 D45 -2.53117 0.00004 0.00000 0.00054 0.00054 -2.53063 D46 2.72523 -0.00001 0.00000 -0.00008 -0.00008 2.72515 D47 -0.85347 -0.00002 0.00000 0.00033 0.00033 -0.85313 D48 -3.00406 -0.00005 0.00000 -0.00121 -0.00121 -3.00526 D49 -2.46240 -0.00003 0.00000 -0.00028 -0.00028 -2.46267 D50 -1.43554 0.00002 0.00000 0.00033 0.00033 -1.43521 D51 2.14258 0.00004 0.00000 -0.00002 -0.00002 2.14256 D52 -1.99008 0.00007 0.00000 0.00151 0.00151 -1.98857 D53 1.67857 -0.00007 0.00000 -0.00035 -0.00034 1.67823 D54 2.70543 -0.00001 0.00000 0.00026 0.00026 2.70569 D55 0.00036 0.00000 0.00000 -0.00009 -0.00009 0.00027 D56 2.15089 0.00003 0.00000 0.00144 0.00144 2.15233 D57 2.07311 -0.00005 0.00000 -0.00065 -0.00065 2.07246 D58 3.09997 0.00001 0.00000 -0.00005 -0.00005 3.09992 D59 0.39490 0.00002 0.00000 -0.00040 -0.00040 0.39450 D60 2.54543 0.00005 0.00000 0.00113 0.00113 2.54656 D61 2.53170 -0.00004 0.00000 -0.00059 -0.00059 2.53112 D62 -2.72463 0.00001 0.00000 0.00002 0.00002 -2.72461 D63 0.85349 0.00002 0.00000 -0.00033 -0.00033 0.85316 D64 3.00402 0.00005 0.00000 0.00120 0.00120 3.00522 D65 -0.39427 -0.00002 0.00000 0.00028 0.00028 -0.39400 D66 -0.85273 -0.00003 0.00000 0.00017 0.00017 -0.85256 D67 -2.14198 -0.00004 0.00000 -0.00007 -0.00006 -2.14205 D68 0.00036 0.00000 0.00000 -0.00009 -0.00009 0.00027 D69 -2.54535 -0.00005 0.00000 -0.00121 -0.00121 -2.54656 D70 -3.00381 -0.00006 0.00000 -0.00132 -0.00132 -3.00512 D71 1.99012 -0.00007 0.00000 -0.00155 -0.00155 1.98857 D72 -2.15072 -0.00003 0.00000 -0.00157 -0.00157 -2.15229 D73 -2.07233 0.00004 0.00000 0.00051 0.00051 -2.07183 D74 -2.53079 0.00004 0.00000 0.00040 0.00040 -2.53039 D75 2.46314 0.00003 0.00000 0.00016 0.00016 2.46331 D76 -1.67770 0.00006 0.00000 0.00014 0.00014 -1.67756 D77 -3.09907 -0.00001 0.00000 -0.00011 -0.00011 -3.09918 D78 2.72566 -0.00002 0.00000 -0.00022 -0.00022 2.72544 D79 1.43641 -0.00003 0.00000 -0.00046 -0.00046 1.43595 D80 -2.70443 0.00001 0.00000 -0.00048 -0.00048 -2.70491 D81 2.02635 0.00007 0.00000 0.00093 0.00093 2.02728 D82 0.39427 0.00002 0.00000 -0.00028 -0.00028 0.39400 D83 0.85279 0.00003 0.00000 -0.00018 -0.00018 0.85261 D84 2.14166 0.00004 0.00000 0.00008 0.00008 2.14174 D85 -0.00071 0.00000 0.00000 0.00012 0.00012 -0.00059 D86 2.54509 0.00005 0.00000 0.00126 0.00126 2.54634 D87 3.00360 0.00006 0.00000 0.00136 0.00136 3.00495 D88 -1.99071 0.00007 0.00000 0.00162 0.00162 -1.98909 D89 2.15010 0.00003 0.00000 0.00165 0.00165 2.15176 D90 2.07273 -0.00004 0.00000 -0.00052 -0.00052 2.07220 D91 2.53124 -0.00004 0.00000 -0.00042 -0.00042 2.53082 D92 -2.46307 -0.00003 0.00000 -0.00016 -0.00016 -2.46323 D93 1.67775 -0.00006 0.00000 -0.00013 -0.00013 1.67762 D94 3.09952 0.00001 0.00000 0.00008 0.00008 3.09961 D95 -2.72515 0.00002 0.00000 0.00018 0.00018 -2.72497 D96 -1.43628 0.00003 0.00000 0.00044 0.00044 -1.43583 D97 2.70454 -0.00001 0.00000 0.00048 0.00048 2.70502 D98 -2.02597 -0.00007 0.00000 -0.00095 -0.00096 -2.02692 D99 0.90445 -0.00004 0.00000 -0.00058 -0.00058 0.90386 D100 -0.90476 0.00004 0.00000 0.00060 0.00060 -0.90415 D101 0.00037 0.00000 0.00000 -0.00006 -0.00006 0.00031 D102 0.41075 0.00005 0.00000 0.00028 0.00028 0.41103 D103 -1.38877 0.00000 0.00000 0.00015 0.00015 -1.38863 D104 2.34395 -0.00009 0.00000 -0.00066 -0.00066 2.34329 D105 -0.35601 0.00004 0.00000 0.00010 0.00010 -0.35591 D106 0.05437 0.00009 0.00000 0.00044 0.00044 0.05482 D107 -1.74515 0.00005 0.00000 0.00031 0.00030 -1.74484 D108 1.98757 -0.00005 0.00000 -0.00050 -0.00050 1.98707 D109 -2.02027 0.00000 0.00000 -0.00018 -0.00018 -2.02045 D110 -1.60989 0.00004 0.00000 0.00017 0.00017 -1.60972 D111 2.87377 0.00000 0.00000 0.00003 0.00003 2.87380 D112 0.32331 -0.00010 0.00000 -0.00077 -0.00077 0.32253 D113 0.76743 -0.00009 0.00000 -0.00198 -0.00198 0.76545 D114 1.17781 -0.00005 0.00000 -0.00163 -0.00163 1.17618 D115 -0.62171 -0.00009 0.00000 -0.00177 -0.00177 -0.62348 D116 3.11101 -0.00019 0.00000 -0.00258 -0.00257 3.10844 D117 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D118 -0.41010 -0.00005 0.00000 -0.00034 -0.00034 -0.41045 D119 1.38897 0.00000 0.00000 -0.00013 -0.00013 1.38884 D120 -2.34368 0.00009 0.00000 0.00064 0.00064 -2.34304 D121 0.35630 -0.00004 0.00000 -0.00012 -0.00012 0.35618 D122 -0.05361 -0.00009 0.00000 -0.00051 -0.00051 -0.05413 D123 1.74546 -0.00005 0.00000 -0.00030 -0.00030 1.74516 D124 -1.98719 0.00005 0.00000 0.00047 0.00047 -1.98672 D125 2.02029 0.00000 0.00000 0.00018 0.00018 2.02047 D126 1.61037 -0.00004 0.00000 -0.00021 -0.00021 1.61016 D127 -2.87374 0.00000 0.00000 0.00000 0.00000 -2.87374 D128 -0.32321 0.00010 0.00000 0.00077 0.00077 -0.32243 D129 -0.76741 0.00009 0.00000 0.00198 0.00198 -0.76544 D130 -1.17733 0.00005 0.00000 0.00159 0.00159 -1.17574 D131 0.62174 0.00009 0.00000 0.00180 0.00180 0.62354 D132 -3.11091 0.00019 0.00000 0.00257 0.00257 -3.10834 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003714 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.567801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402975 -0.000492 -0.306831 2 1 0 1.770242 -0.000742 -1.318168 3 6 0 0.980664 -1.207568 0.236151 4 6 0 0.981494 1.206998 0.235883 5 1 0 0.849652 -1.280409 1.299979 6 1 0 1.299627 -2.125368 -0.225859 7 1 0 0.850819 1.280274 1.299720 8 1 0 1.300847 2.124449 -0.226555 9 6 0 -1.402502 0.000432 0.307151 10 1 0 -1.768845 0.000480 1.318820 11 6 0 -0.981470 -1.206860 -0.236280 12 6 0 -0.980707 1.207520 -0.236135 13 1 0 -0.851492 -1.279444 -1.300250 14 1 0 -1.300703 -2.124507 0.225852 15 1 0 -0.850729 1.280208 -1.300099 16 1 0 -1.299288 2.125308 0.226169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075959 0.000000 3 C 1.389319 2.120323 0.000000 4 C 1.389322 2.120338 2.414566 0.000000 5 H 2.127485 3.056097 1.074337 2.708666 0.000000 6 H 2.128928 2.434883 1.075894 3.379212 1.801281 7 H 2.127498 3.056089 2.708763 1.074335 2.560684 8 H 2.128908 2.434828 3.379194 1.075896 3.758582 9 C 2.871877 3.564824 2.672786 2.672886 2.774609 10 H 3.564153 4.413484 3.192389 3.192617 2.915057 11 C 2.673178 3.193293 2.018207 3.146883 2.391341 12 C 2.673244 3.193496 3.146852 2.018176 3.449587 13 H 2.775828 2.917000 2.392172 3.449918 3.107263 14 H 3.479234 4.040431 2.458763 4.038248 2.547602 15 H 2.775961 2.917302 3.450086 2.391996 4.025973 16 H 3.479274 4.040679 4.038111 2.458731 4.167724 6 7 8 9 10 6 H 0.000000 7 H 3.758619 0.000000 8 H 4.249817 1.801297 0.000000 9 C 3.479170 2.775004 3.479136 0.000000 10 H 4.039898 2.915626 4.040103 1.075955 0.000000 11 C 2.459099 3.449988 4.038153 1.389294 2.120369 12 C 4.038337 2.391366 2.458931 1.389292 2.120375 13 H 2.548963 4.026148 4.167958 2.127307 3.056022 14 H 2.639272 4.168306 5.002636 2.128929 2.435016 15 H 4.168449 3.107141 2.548435 2.127330 3.056039 16 H 5.002693 2.547461 2.639254 2.128922 2.435008 11 12 13 14 15 11 C 0.000000 12 C 2.414380 0.000000 13 H 1.074334 2.708141 0.000000 14 H 1.075896 3.379087 1.801364 0.000000 15 H 2.708193 1.074336 2.559652 3.758069 0.000000 16 H 3.379084 1.075897 3.758033 4.249815 1.801359 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 1.408946 -0.000241 -0.277800 2 1 0 1.797003 -0.000398 -1.281344 3 6 0 0.975737 -1.207407 0.256324 4 6 0 0.976138 1.207159 0.256128 5 1 0 0.822815 -1.280299 1.317221 6 1 0 1.304332 -2.125137 -0.199026 7 1 0 0.823525 1.280384 1.317044 8 1 0 1.304799 2.124680 -0.199601 9 6 0 -1.408604 0.000162 0.278161 10 1 0 -1.795744 0.000118 1.282054 11 6 0 -0.976230 -1.207039 -0.256494 12 6 0 -0.975906 1.207340 -0.256279 13 1 0 -0.824311 -1.279573 -1.317557 14 1 0 -1.304766 -2.124756 0.198932 15 1 0 -0.824014 1.280079 -1.317333 16 1 0 -1.304125 2.125059 0.199373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851551 4.0453184 2.4744738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8302120613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619306097 A.U. after 8 cycles Convg = 0.5213D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000719610 -0.000001041 -0.000323269 2 1 0.000224683 0.000000351 0.000100537 3 6 0.000200256 0.000415363 0.000186444 4 6 0.000196153 -0.000411745 0.000180350 5 1 0.000033132 0.000015037 -0.000039750 6 1 -0.000325071 -0.000161603 -0.000118400 7 1 0.000025817 -0.000016325 -0.000039233 8 1 -0.000313660 0.000161305 -0.000108389 9 6 -0.000775267 -0.000002212 0.000289289 10 1 -0.000230691 0.000000894 -0.000100752 11 6 -0.000213988 0.000414796 -0.000157619 12 6 -0.000207034 -0.000409917 -0.000163619 13 1 0.000017979 -0.000004767 0.000041687 14 1 0.000320527 -0.000160632 0.000106421 15 1 0.000008855 0.000000333 0.000041177 16 1 0.000318699 0.000160163 0.000105126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775267 RMS 0.000248690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138845 RMS 0.000058316 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.01504 0.01736 0.01892 0.02044 Eigenvalues --- 0.02391 0.02654 0.03248 0.03704 0.04011 Eigenvalues --- 0.04074 0.04158 0.04200 0.04480 0.04954 Eigenvalues --- 0.04964 0.05182 0.05359 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10054 Eigenvalues --- 0.10352 0.10545 0.11540 0.24741 0.24933 Eigenvalues --- 0.24976 0.25989 0.26948 0.27512 0.27779 Eigenvalues --- 0.28210 0.31682 0.32315 0.32449 0.33060 Eigenvalues --- 0.36482 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R19 R22 1 -0.31454 0.31351 -0.23683 -0.23594 0.23588 R13 R24 R21 R18 R12 1 0.23495 -0.16401 0.16311 -0.16119 0.16031 RFO step: Lambda0=1.414776456D-11 Lambda=-2.63043812D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148179 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62543 -0.00006 0.00000 0.00022 0.00022 2.62565 R3 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62566 R4 5.05157 0.00013 0.00000 0.00420 0.00420 5.05578 R5 5.05170 0.00013 0.00000 0.00420 0.00420 5.05590 R6 5.24555 0.00003 0.00000 0.00008 0.00009 5.24564 R7 5.24581 0.00003 0.00000 0.00018 0.00018 5.24599 R8 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R9 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R10 5.05083 0.00014 0.00000 0.00451 0.00451 5.05534 R11 3.81386 0.00007 0.00000 -0.00072 -0.00072 3.81314 R12 4.52055 -0.00003 0.00000 -0.00407 -0.00408 4.51647 R13 4.64639 -0.00003 0.00000 -0.00591 -0.00592 4.64047 R14 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R15 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R16 5.05102 0.00014 0.00000 0.00444 0.00444 5.05546 R17 3.81380 0.00007 0.00000 -0.00069 -0.00069 3.81311 R18 4.52022 -0.00003 0.00000 -0.00386 -0.00386 4.51635 R19 4.64633 -0.00003 0.00000 -0.00586 -0.00587 4.64046 R20 5.24325 0.00004 0.00000 0.00127 0.00127 5.24452 R21 4.51898 -0.00002 0.00000 -0.00313 -0.00313 4.51585 R22 4.64702 -0.00003 0.00000 -0.00596 -0.00596 4.64106 R23 5.24400 0.00004 0.00000 0.00091 0.00091 5.24490 R24 4.51903 -0.00002 0.00000 -0.00324 -0.00325 4.51578 R25 4.64671 -0.00003 0.00000 -0.00573 -0.00573 4.64097 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62539 -0.00006 0.00000 0.00023 0.00023 2.62562 R28 2.62538 -0.00006 0.00000 0.00024 0.00024 2.62562 R29 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R30 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R31 2.03020 -0.00003 0.00000 -0.00024 -0.00023 2.02997 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06112 0.00006 0.00000 0.00114 0.00114 2.06225 A2 2.06114 0.00006 0.00000 0.00115 0.00115 2.06228 A3 1.90622 0.00005 0.00000 0.00217 0.00217 1.90840 A4 1.90639 0.00005 0.00000 0.00213 0.00213 1.90852 A5 1.51149 0.00006 0.00000 0.00231 0.00232 1.51381 A6 1.51167 0.00006 0.00000 0.00228 0.00229 1.51395 A7 2.10625 -0.00013 0.00000 -0.00301 -0.00301 2.10324 A8 1.68226 -0.00011 0.00000 -0.00310 -0.00310 1.67916 A9 1.86910 -0.00009 0.00000 -0.00297 -0.00298 1.86612 A10 1.68234 -0.00012 0.00000 -0.00313 -0.00313 1.67920 A11 1.86905 -0.00009 0.00000 -0.00296 -0.00296 1.86609 A12 0.93709 -0.00009 0.00000 -0.00154 -0.00154 0.93554 A13 1.03964 -0.00007 0.00000 -0.00129 -0.00129 1.03835 A14 1.03964 -0.00007 0.00000 -0.00128 -0.00128 1.03835 A15 0.95836 -0.00005 0.00000 -0.00105 -0.00105 0.95730 A16 2.07485 0.00005 0.00000 -0.00022 -0.00022 2.07463 A17 2.07512 -0.00003 0.00000 0.00134 0.00134 2.07646 A18 1.45930 0.00012 0.00000 0.00311 0.00312 1.46242 A19 2.21982 0.00009 0.00000 0.00339 0.00339 2.22322 A20 1.98617 0.00001 0.00000 0.00004 0.00003 1.98620 A21 2.14188 -0.00004 0.00000 -0.00081 -0.00081 2.14107 A22 1.43610 -0.00005 0.00000 -0.00098 -0.00098 1.43513 A23 2.29334 -0.00012 0.00000 -0.00403 -0.00403 2.28931 A24 1.49636 -0.00008 0.00000 -0.00256 -0.00255 1.49380 A25 1.52593 -0.00010 0.00000 -0.00479 -0.00480 1.52113 A26 0.86023 -0.00001 0.00000 -0.00026 -0.00026 0.85997 A27 0.85177 -0.00002 0.00000 0.00036 0.00036 0.85214 A28 0.76044 0.00001 0.00000 0.00087 0.00087 0.76131 A29 2.07487 0.00005 0.00000 -0.00024 -0.00024 2.07462 A30 2.07508 -0.00003 0.00000 0.00136 0.00137 2.07645 A31 1.45923 0.00012 0.00000 0.00314 0.00314 1.46237 A32 2.21991 0.00009 0.00000 0.00338 0.00338 2.22329 A33 1.98620 0.00001 0.00000 0.00001 0.00001 1.98621 A34 2.14195 -0.00004 0.00000 -0.00091 -0.00091 2.14104 A35 1.43600 -0.00005 0.00000 -0.00101 -0.00101 1.43499 A36 2.29313 -0.00012 0.00000 -0.00388 -0.00388 2.28924 A37 1.49599 -0.00008 0.00000 -0.00236 -0.00236 1.49363 A38 1.52594 -0.00010 0.00000 -0.00473 -0.00473 1.52121 A39 0.86024 -0.00001 0.00000 -0.00027 -0.00027 0.85997 A40 0.85175 -0.00002 0.00000 0.00036 0.00036 0.85212 A41 0.76047 0.00001 0.00000 0.00085 0.00085 0.76132 A42 0.93731 -0.00009 0.00000 -0.00168 -0.00168 0.93563 A43 1.04017 -0.00008 0.00000 -0.00165 -0.00165 1.03852 A44 1.90560 0.00005 0.00000 0.00219 0.00219 1.90779 A45 1.68262 -0.00012 0.00000 -0.00323 -0.00323 1.67939 A46 1.04020 -0.00008 0.00000 -0.00166 -0.00166 1.03854 A47 1.90576 0.00005 0.00000 0.00215 0.00216 1.90791 A48 1.68257 -0.00012 0.00000 -0.00323 -0.00323 1.67934 A49 0.95918 -0.00007 0.00000 -0.00165 -0.00165 0.95753 A50 1.51070 0.00007 0.00000 0.00242 0.00242 1.51312 A51 1.86981 -0.00011 0.00000 -0.00339 -0.00340 1.86642 A52 1.51090 0.00006 0.00000 0.00236 0.00236 1.51326 A53 1.86985 -0.00010 0.00000 -0.00341 -0.00341 1.86643 A54 2.06123 0.00006 0.00000 0.00094 0.00095 2.06218 A55 2.06124 0.00006 0.00000 0.00095 0.00095 2.06219 A56 2.10605 -0.00014 0.00000 -0.00275 -0.00275 2.10330 A57 0.86033 -0.00002 0.00000 -0.00034 -0.00035 0.85998 A58 0.85164 -0.00002 0.00000 0.00040 0.00040 0.85204 A59 1.45904 0.00012 0.00000 0.00322 0.00323 1.46227 A60 2.29283 -0.00012 0.00000 -0.00394 -0.00395 2.28888 A61 0.76047 0.00002 0.00000 0.00081 0.00081 0.76128 A62 2.14303 -0.00005 0.00000 -0.00149 -0.00149 2.14154 A63 1.49575 -0.00007 0.00000 -0.00239 -0.00239 1.49336 A64 2.21936 0.00009 0.00000 0.00356 0.00356 2.22292 A65 1.43713 -0.00006 0.00000 -0.00155 -0.00155 1.43558 A66 1.52562 -0.00010 0.00000 -0.00477 -0.00477 1.52085 A67 2.07460 0.00007 0.00000 0.00000 -0.00001 2.07459 A68 2.07515 -0.00003 0.00000 0.00134 0.00134 2.07650 A69 1.98631 0.00000 0.00000 0.00002 0.00001 1.98632 A70 0.86032 -0.00002 0.00000 -0.00034 -0.00034 0.85997 A71 0.85164 -0.00002 0.00000 0.00039 0.00039 0.85203 A72 1.45900 0.00012 0.00000 0.00322 0.00322 1.46222 A73 2.29279 -0.00012 0.00000 -0.00392 -0.00393 2.28886 A74 0.76050 0.00001 0.00000 0.00080 0.00080 0.76130 A75 2.14281 -0.00005 0.00000 -0.00135 -0.00135 2.14146 A76 1.49559 -0.00007 0.00000 -0.00234 -0.00234 1.49325 A77 2.21952 0.00009 0.00000 0.00347 0.00348 2.22300 A78 1.43677 -0.00006 0.00000 -0.00137 -0.00137 1.43540 A79 1.52576 -0.00010 0.00000 -0.00479 -0.00479 1.52096 A80 2.07464 0.00007 0.00000 -0.00002 -0.00002 2.07462 A81 2.07515 -0.00003 0.00000 0.00131 0.00132 2.07647 A82 1.98630 0.00000 0.00000 0.00002 0.00001 1.98631 D1 2.87371 -0.00002 0.00000 -0.00101 -0.00101 2.87271 D2 0.32235 -0.00009 0.00000 -0.00312 -0.00312 0.31924 D3 -2.02141 -0.00001 0.00000 -0.00084 -0.00084 -2.02225 D4 -1.61074 0.00002 0.00000 -0.00012 -0.00012 -1.61086 D5 -0.62366 -0.00006 0.00000 -0.00303 -0.00302 -0.62668 D6 3.10817 -0.00013 0.00000 -0.00514 -0.00513 3.10304 D7 0.76440 -0.00005 0.00000 -0.00286 -0.00286 0.76155 D8 1.17507 -0.00002 0.00000 -0.00214 -0.00213 1.17294 D9 -1.38821 -0.00001 0.00000 -0.00003 -0.00003 -1.38824 D10 2.34362 -0.00008 0.00000 -0.00214 -0.00214 2.34148 D11 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D12 0.41052 0.00003 0.00000 0.00086 0.00086 0.41138 D13 -1.74449 0.00002 0.00000 0.00043 0.00043 -1.74405 D14 1.98734 -0.00005 0.00000 -0.00168 -0.00168 1.98566 D15 -0.35642 0.00003 0.00000 0.00060 0.00060 -0.35582 D16 0.05424 0.00006 0.00000 0.00133 0.00132 0.05557 D17 -2.87339 0.00002 0.00000 0.00084 0.00084 -2.87256 D18 -0.32201 0.00008 0.00000 0.00290 0.00290 -0.31911 D19 2.02143 0.00001 0.00000 0.00083 0.00083 2.02226 D20 1.61114 -0.00002 0.00000 0.00002 0.00002 1.61116 D21 0.62398 0.00006 0.00000 0.00286 0.00285 0.62684 D22 -3.10782 0.00012 0.00000 0.00492 0.00492 -3.10290 D23 -0.76438 0.00005 0.00000 0.00285 0.00284 -0.76153 D24 -1.17467 0.00002 0.00000 0.00204 0.00203 -1.17264 D25 1.38867 0.00001 0.00000 -0.00017 -0.00017 1.38850 D26 -2.34313 0.00007 0.00000 0.00190 0.00189 -2.34124 D27 0.00031 0.00000 0.00000 -0.00018 -0.00018 0.00013 D28 -0.40999 -0.00003 0.00000 -0.00099 -0.00099 -0.41098 D29 1.74503 -0.00002 0.00000 -0.00066 -0.00065 1.74438 D30 -1.98677 0.00004 0.00000 0.00141 0.00141 -1.98536 D31 0.35667 -0.00003 0.00000 -0.00066 -0.00066 0.35601 D32 -0.05362 -0.00006 0.00000 -0.00147 -0.00147 -0.05509 D33 2.46281 0.00002 0.00000 0.00029 0.00029 2.46310 D34 1.43541 -0.00002 0.00000 -0.00084 -0.00084 1.43456 D35 -2.14287 -0.00003 0.00000 -0.00019 -0.00019 -2.14306 D36 1.98818 -0.00005 0.00000 -0.00347 -0.00347 1.98471 D37 -1.67809 0.00005 0.00000 0.00082 0.00082 -1.67727 D38 -2.70550 0.00001 0.00000 -0.00031 -0.00031 -2.70581 D39 -0.00059 0.00000 0.00000 0.00034 0.00034 -0.00025 D40 -2.15272 -0.00002 0.00000 -0.00294 -0.00294 -2.15566 D41 -2.07200 0.00003 0.00000 0.00115 0.00115 -2.07085 D42 -3.09941 -0.00001 0.00000 0.00002 0.00002 -3.09939 D43 -0.39450 -0.00002 0.00000 0.00067 0.00067 -0.39383 D44 -2.54663 -0.00004 0.00000 -0.00262 -0.00261 -2.54924 D45 -2.53063 0.00002 0.00000 0.00097 0.00097 -2.52966 D46 2.72515 -0.00002 0.00000 -0.00016 -0.00016 2.72498 D47 -0.85313 -0.00002 0.00000 0.00049 0.00049 -0.85264 D48 -3.00526 -0.00005 0.00000 -0.00279 -0.00279 -3.00805 D49 -2.46267 -0.00002 0.00000 -0.00037 -0.00037 -2.46305 D50 -1.43521 0.00002 0.00000 0.00073 0.00074 -1.43448 D51 2.14256 0.00003 0.00000 0.00026 0.00026 2.14282 D52 -1.98857 0.00005 0.00000 0.00352 0.00352 -1.98505 D53 1.67823 -0.00005 0.00000 -0.00090 -0.00089 1.67734 D54 2.70569 -0.00001 0.00000 0.00021 0.00022 2.70591 D55 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00002 D56 2.15233 0.00002 0.00000 0.00300 0.00300 2.15533 D57 2.07246 -0.00003 0.00000 -0.00131 -0.00131 2.07115 D58 3.09992 0.00001 0.00000 -0.00020 -0.00020 3.09972 D59 0.39450 0.00002 0.00000 -0.00067 -0.00067 0.39383 D60 2.54656 0.00004 0.00000 0.00259 0.00258 2.54915 D61 2.53112 -0.00003 0.00000 -0.00113 -0.00113 2.52999 D62 -2.72461 0.00001 0.00000 -0.00002 -0.00002 -2.72463 D63 0.85316 0.00002 0.00000 -0.00049 -0.00049 0.85267 D64 3.00522 0.00005 0.00000 0.00277 0.00276 3.00798 D65 -0.39400 -0.00002 0.00000 0.00031 0.00032 -0.39368 D66 -0.85256 -0.00003 0.00000 0.00004 0.00004 -0.85251 D67 -2.14205 -0.00003 0.00000 -0.00053 -0.00053 -2.14257 D68 0.00027 0.00000 0.00000 -0.00026 -0.00026 0.00002 D69 -2.54656 -0.00004 0.00000 -0.00282 -0.00282 -2.54938 D70 -3.00512 -0.00005 0.00000 -0.00309 -0.00309 -3.00822 D71 1.98857 -0.00005 0.00000 -0.00367 -0.00366 1.98491 D72 -2.15229 -0.00002 0.00000 -0.00340 -0.00339 -2.15568 D73 -2.07183 0.00003 0.00000 0.00093 0.00093 -2.07090 D74 -2.53039 0.00002 0.00000 0.00066 0.00066 -2.52973 D75 2.46331 0.00002 0.00000 0.00009 0.00009 2.46339 D76 -1.67756 0.00004 0.00000 0.00036 0.00036 -1.67720 D77 -3.09918 -0.00001 0.00000 -0.00026 -0.00026 -3.09944 D78 2.72544 -0.00002 0.00000 -0.00053 -0.00053 2.72491 D79 1.43595 -0.00002 0.00000 -0.00110 -0.00111 1.43485 D80 -2.70491 0.00001 0.00000 -0.00083 -0.00084 -2.70575 D81 2.02728 0.00005 0.00000 0.00194 0.00194 2.02922 D82 0.39400 0.00002 0.00000 -0.00032 -0.00032 0.39368 D83 0.85261 0.00003 0.00000 -0.00007 -0.00007 0.85254 D84 2.14174 0.00003 0.00000 0.00060 0.00060 2.14234 D85 -0.00059 0.00000 0.00000 0.00034 0.00034 -0.00025 D86 2.54634 0.00004 0.00000 0.00295 0.00294 2.54929 D87 3.00495 0.00005 0.00000 0.00320 0.00319 3.00815 D88 -1.98909 0.00005 0.00000 0.00386 0.00386 -1.98524 D89 2.15176 0.00002 0.00000 0.00361 0.00361 2.15536 D90 2.07220 -0.00003 0.00000 -0.00100 -0.00100 2.07120 D91 2.53082 -0.00002 0.00000 -0.00076 -0.00076 2.53006 D92 -2.46323 -0.00002 0.00000 -0.00009 -0.00009 -2.46332 D93 1.67762 -0.00004 0.00000 -0.00035 -0.00034 1.67727 D94 3.09961 0.00001 0.00000 0.00016 0.00016 3.09977 D95 -2.72497 0.00002 0.00000 0.00041 0.00041 -2.72456 D96 -1.43583 0.00002 0.00000 0.00107 0.00107 -1.43476 D97 2.70502 -0.00001 0.00000 0.00082 0.00082 2.70584 D98 -2.02692 -0.00005 0.00000 -0.00203 -0.00203 -2.02895 D99 0.90386 -0.00003 0.00000 -0.00110 -0.00110 0.90277 D100 -0.90415 0.00003 0.00000 0.00117 0.00117 -0.90298 D101 0.00031 0.00000 0.00000 -0.00018 -0.00018 0.00013 D102 0.41103 0.00003 0.00000 0.00054 0.00054 0.41158 D103 -1.38863 -0.00001 0.00000 0.00017 0.00017 -1.38845 D104 2.34329 -0.00008 0.00000 -0.00228 -0.00228 2.34101 D105 -0.35591 0.00003 0.00000 0.00019 0.00019 -0.35572 D106 0.05482 0.00006 0.00000 0.00091 0.00091 0.05573 D107 -1.74484 0.00002 0.00000 0.00054 0.00054 -1.74431 D108 1.98707 -0.00004 0.00000 -0.00191 -0.00191 1.98516 D109 -2.02045 -0.00001 0.00000 -0.00103 -0.00103 -2.02148 D110 -1.60972 0.00002 0.00000 -0.00031 -0.00031 -1.61003 D111 2.87380 -0.00002 0.00000 -0.00068 -0.00068 2.87313 D112 0.32253 -0.00008 0.00000 -0.00313 -0.00313 0.31940 D113 0.76545 -0.00006 0.00000 -0.00348 -0.00348 0.76197 D114 1.17618 -0.00002 0.00000 -0.00277 -0.00276 1.17342 D115 -0.62348 -0.00006 0.00000 -0.00314 -0.00313 -0.62661 D116 3.10844 -0.00013 0.00000 -0.00559 -0.00558 3.10285 D117 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D118 -0.41045 -0.00003 0.00000 -0.00072 -0.00072 -0.41117 D119 1.38884 0.00001 0.00000 -0.00016 -0.00016 1.38868 D120 -2.34304 0.00007 0.00000 0.00223 0.00222 -2.34082 D121 0.35618 -0.00003 0.00000 -0.00027 -0.00027 0.35591 D122 -0.05413 -0.00006 0.00000 -0.00113 -0.00113 -0.05525 D123 1.74516 -0.00002 0.00000 -0.00056 -0.00056 1.74460 D124 -1.98672 0.00004 0.00000 0.00182 0.00182 -1.98490 D125 2.02047 0.00001 0.00000 0.00102 0.00103 2.02149 D126 1.61016 -0.00002 0.00000 0.00017 0.00017 1.61033 D127 -2.87374 0.00002 0.00000 0.00073 0.00073 -2.87301 D128 -0.32243 0.00008 0.00000 0.00312 0.00312 -0.31932 D129 -0.76544 0.00006 0.00000 0.00348 0.00348 -0.76196 D130 -1.17574 0.00002 0.00000 0.00263 0.00262 -1.17312 D131 0.62354 0.00006 0.00000 0.00319 0.00319 0.62673 D132 -3.10834 0.00013 0.00000 0.00558 0.00557 -3.10277 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008999 0.001800 NO RMS Displacement 0.001483 0.001200 NO Predicted change in Energy=-1.315555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405783 -0.000486 -0.307895 2 1 0 1.774549 -0.000726 -1.318604 3 6 0 0.980665 -1.206635 0.235255 4 6 0 0.981477 1.206060 0.235019 5 1 0 0.849118 -1.278694 1.298956 6 1 0 1.295584 -2.126011 -0.226603 7 1 0 0.850119 1.278457 1.298719 8 1 0 1.296922 2.125125 -0.227104 9 6 0 -1.405591 0.000453 0.307865 10 1 0 -1.773607 0.000531 1.318850 11 6 0 -0.981518 -1.206015 -0.235343 12 6 0 -0.980761 1.206687 -0.235278 13 1 0 -0.850421 -1.278208 -1.299077 14 1 0 -1.296699 -2.125150 0.226812 15 1 0 -0.849721 1.278914 -1.299019 16 1 0 -1.295315 2.125978 0.226997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.389436 2.121072 0.000000 4 C 1.389440 2.121093 2.412695 0.000000 5 H 2.127360 3.056345 1.074224 2.706194 0.000000 6 H 2.129932 2.436947 1.075983 3.378529 1.801280 7 H 2.127361 3.056347 2.706230 1.074223 2.557152 8 H 2.129930 2.436953 3.378523 1.075984 3.757043 9 C 2.878017 3.571931 2.675173 2.675236 2.775282 10 H 3.571389 4.421037 3.196473 3.196635 2.918132 11 C 2.675401 3.197200 2.017827 3.145266 2.389682 12 C 2.675469 3.197370 3.145269 2.017810 3.446658 13 H 2.775874 2.919386 2.390015 3.446867 3.104546 14 H 3.479012 4.041541 2.455632 4.035730 2.543720 15 H 2.776057 2.919701 3.447065 2.389951 4.022049 16 H 3.479065 4.041760 4.035649 2.455626 4.164070 6 7 8 9 10 6 H 0.000000 7 H 3.757054 0.000000 8 H 4.251136 1.801281 0.000000 9 C 3.479059 2.775484 3.479080 0.000000 10 H 4.041106 2.918465 4.041289 1.075884 0.000000 11 C 2.455945 3.446860 4.035821 1.389416 2.121007 12 C 4.035926 2.389648 2.455898 1.389419 2.121021 13 H 2.544467 4.022054 4.164479 2.127310 3.056302 14 H 2.631638 4.164416 4.999775 2.129933 2.436905 15 H 4.164844 3.104464 2.544239 2.127329 3.056315 16 H 4.999793 2.543573 2.631711 2.129919 2.436889 11 12 13 14 15 11 C 0.000000 12 C 2.412702 0.000000 13 H 1.074211 2.706171 0.000000 14 H 1.075981 3.378533 1.801336 0.000000 15 H 2.706224 1.074213 2.557122 3.757074 0.000000 16 H 3.378521 1.075982 3.757036 4.251129 1.801332 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 1.412184 0.000021 -0.276910 2 1 0 1.803048 -0.000047 -1.279280 3 6 0 0.975682 -1.206302 0.256741 4 6 0 0.975625 1.206393 0.256593 5 1 0 0.820842 -1.278448 1.317296 6 1 0 1.300997 -2.125547 -0.198120 7 1 0 0.820921 1.278703 1.317156 8 1 0 1.300805 2.125589 -0.198466 9 6 0 -1.412030 -0.000080 0.276985 10 1 0 -1.802151 -0.000173 1.279648 11 6 0 -0.975698 -1.206374 -0.256817 12 6 0 -0.975817 1.206328 -0.256665 13 1 0 -0.821255 -1.278480 -1.317419 14 1 0 -1.300615 -2.125641 0.198280 15 1 0 -0.821483 1.278642 -1.317271 16 1 0 -1.300777 2.125488 0.198621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903343 4.0398154 2.4735008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8182125460 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320264 A.U. after 9 cycles Convg = 0.4141D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165491 -0.000000531 -0.000130303 2 1 0.000132351 0.000001502 0.000049967 3 6 0.000199747 0.000085348 0.000152689 4 6 0.000195690 -0.000083488 0.000153486 5 1 0.000096079 0.000004015 0.000042755 6 1 -0.000071315 -0.000041093 -0.000028320 7 1 0.000095138 -0.000004749 0.000043982 8 1 -0.000067794 0.000040271 -0.000025172 9 6 0.000144159 -0.000002051 0.000149677 10 1 -0.000150181 0.000001203 -0.000053695 11 6 -0.000178501 0.000084866 -0.000141053 12 6 -0.000175317 -0.000082436 -0.000144030 13 1 -0.000082179 -0.000004913 -0.000050929 14 1 0.000055848 -0.000038789 0.000016482 15 1 -0.000084134 0.000001557 -0.000050367 16 1 0.000055900 0.000039290 0.000014830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199747 RMS 0.000097345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053844 RMS 0.000015160 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00895 0.01727 0.01886 0.01981 Eigenvalues --- 0.02059 0.02397 0.03246 0.03705 0.03943 Eigenvalues --- 0.04008 0.04157 0.04192 0.04491 0.04953 Eigenvalues --- 0.04954 0.05174 0.05279 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09642 0.10039 Eigenvalues --- 0.10331 0.10549 0.11422 0.24763 0.24942 Eigenvalues --- 0.24999 0.25914 0.26965 0.27541 0.27747 Eigenvalues --- 0.28219 0.31672 0.32324 0.32433 0.33063 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31444 0.31376 -0.23660 0.23578 -0.23571 R13 R24 R21 R18 R12 1 0.23485 -0.16385 0.16311 -0.16102 0.16025 RFO step: Lambda0=1.498827971D-11 Lambda=-2.63121291D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038530 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62565 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05578 0.00001 0.00000 0.00255 0.00255 5.05832 R5 5.05590 0.00001 0.00000 0.00253 0.00253 5.05844 R6 5.24564 0.00002 0.00000 0.00180 0.00180 5.24744 R7 5.24599 0.00002 0.00000 0.00176 0.00176 5.24775 R8 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R9 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R10 5.05534 0.00001 0.00000 0.00265 0.00265 5.05799 R11 3.81314 0.00004 0.00000 0.00397 0.00397 3.81711 R12 4.51647 0.00005 0.00000 0.00304 0.00304 4.51951 R13 4.64047 0.00002 0.00000 0.00221 0.00221 4.64268 R14 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R15 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R16 5.05546 0.00001 0.00000 0.00262 0.00262 5.05809 R17 3.81311 0.00004 0.00000 0.00397 0.00397 3.81708 R18 4.51635 0.00005 0.00000 0.00305 0.00305 4.51941 R19 4.64046 0.00001 0.00000 0.00221 0.00221 4.64267 R20 5.24452 0.00002 0.00000 0.00208 0.00208 5.24661 R21 4.51585 0.00005 0.00000 0.00321 0.00321 4.51905 R22 4.64106 0.00001 0.00000 0.00211 0.00211 4.64318 R23 5.24490 0.00002 0.00000 0.00199 0.00200 5.24690 R24 4.51578 0.00005 0.00000 0.00319 0.00319 4.51897 R25 4.64097 0.00001 0.00000 0.00214 0.00214 4.64312 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R28 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R29 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R30 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R31 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06225 0.00001 0.00000 0.00024 0.00024 2.06249 A2 2.06228 0.00001 0.00000 0.00024 0.00024 2.06252 A3 1.90840 0.00001 0.00000 0.00037 0.00037 1.90876 A4 1.90852 0.00001 0.00000 0.00035 0.00035 1.90887 A5 1.51381 0.00001 0.00000 0.00052 0.00052 1.51433 A6 1.51395 0.00001 0.00000 0.00050 0.00050 1.51446 A7 2.10324 -0.00001 0.00000 -0.00003 -0.00003 2.10321 A8 1.67916 0.00000 0.00000 0.00005 0.00005 1.67920 A9 1.86612 0.00000 0.00000 0.00008 0.00008 1.86619 A10 1.67920 0.00000 0.00000 0.00004 0.00004 1.67924 A11 1.86609 0.00000 0.00000 0.00008 0.00008 1.86617 A12 0.93554 -0.00001 0.00000 -0.00058 -0.00058 0.93496 A13 1.03835 -0.00001 0.00000 -0.00059 -0.00059 1.03775 A14 1.03835 -0.00001 0.00000 -0.00059 -0.00059 1.03776 A15 0.95730 -0.00002 0.00000 -0.00053 -0.00053 0.95677 A16 2.07463 0.00000 0.00000 0.00016 0.00016 2.07479 A17 2.07646 0.00000 0.00000 0.00045 0.00045 2.07691 A18 1.46242 0.00000 0.00000 -0.00004 -0.00004 1.46238 A19 2.22322 0.00000 0.00000 -0.00052 -0.00052 2.22269 A20 1.98620 0.00000 0.00000 0.00021 0.00021 1.98642 A21 2.14107 0.00001 0.00000 -0.00050 -0.00050 2.14057 A22 1.43513 0.00001 0.00000 0.00000 0.00000 1.43513 A23 2.28931 -0.00003 0.00000 -0.00120 -0.00120 2.28811 A24 1.49380 -0.00002 0.00000 -0.00054 -0.00054 1.49326 A25 1.52113 -0.00002 0.00000 -0.00088 -0.00088 1.52025 A26 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A27 0.85214 0.00000 0.00000 -0.00039 -0.00039 0.85175 A28 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A29 2.07462 0.00000 0.00000 0.00016 0.00016 2.07479 A30 2.07645 0.00000 0.00000 0.00045 0.00045 2.07690 A31 1.46237 0.00000 0.00000 -0.00003 -0.00003 1.46234 A32 2.22329 0.00000 0.00000 -0.00053 -0.00053 2.22276 A33 1.98621 0.00000 0.00000 0.00021 0.00021 1.98642 A34 2.14104 0.00001 0.00000 -0.00051 -0.00051 2.14053 A35 1.43499 0.00001 0.00000 0.00000 0.00000 1.43499 A36 2.28924 -0.00003 0.00000 -0.00118 -0.00118 2.28806 A37 1.49363 -0.00001 0.00000 -0.00051 -0.00051 1.49312 A38 1.52121 -0.00002 0.00000 -0.00088 -0.00088 1.52033 A39 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A40 0.85212 0.00000 0.00000 -0.00039 -0.00039 0.85173 A41 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A42 0.93563 -0.00001 0.00000 -0.00062 -0.00062 0.93501 A43 1.03852 -0.00002 0.00000 -0.00066 -0.00066 1.03786 A44 1.90779 0.00002 0.00000 0.00042 0.00042 1.90821 A45 1.67939 -0.00001 0.00000 0.00000 0.00000 1.67939 A46 1.03854 -0.00002 0.00000 -0.00067 -0.00067 1.03787 A47 1.90791 0.00002 0.00000 0.00040 0.00040 1.90832 A48 1.67934 -0.00001 0.00000 0.00000 0.00000 1.67934 A49 0.95753 -0.00002 0.00000 -0.00063 -0.00063 0.95690 A50 1.51312 0.00002 0.00000 0.00060 0.00060 1.51372 A51 1.86642 -0.00001 0.00000 -0.00002 -0.00002 1.86640 A52 1.51326 0.00002 0.00000 0.00058 0.00058 1.51384 A53 1.86643 -0.00001 0.00000 -0.00002 -0.00002 1.86641 A54 2.06218 0.00001 0.00000 0.00022 0.00022 2.06239 A55 2.06219 0.00001 0.00000 0.00021 0.00021 2.06241 A56 2.10330 -0.00001 0.00000 0.00000 0.00000 2.10330 A57 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A58 0.85204 0.00000 0.00000 -0.00037 -0.00037 0.85168 A59 1.46227 0.00001 0.00000 -0.00001 -0.00001 1.46226 A60 2.28888 -0.00002 0.00000 -0.00113 -0.00113 2.28775 A61 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76089 A62 2.14154 0.00000 0.00000 -0.00062 -0.00062 2.14092 A63 1.49336 -0.00001 0.00000 -0.00047 -0.00047 1.49289 A64 2.22292 0.00000 0.00000 -0.00046 -0.00046 2.22246 A65 1.43558 0.00001 0.00000 -0.00010 -0.00010 1.43548 A66 1.52085 -0.00002 0.00000 -0.00083 -0.00083 1.52002 A67 2.07459 0.00000 0.00000 0.00018 0.00018 2.07477 A68 2.07650 0.00000 0.00000 0.00043 0.00043 2.07692 A69 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 A70 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A71 0.85203 0.00000 0.00000 -0.00037 -0.00037 0.85167 A72 1.46222 0.00001 0.00000 0.00000 0.00000 1.46222 A73 2.28886 -0.00002 0.00000 -0.00113 -0.00113 2.28773 A74 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76090 A75 2.14146 0.00000 0.00000 -0.00061 -0.00061 2.14086 A76 1.49325 -0.00001 0.00000 -0.00046 -0.00046 1.49279 A77 2.22300 0.00000 0.00000 -0.00048 -0.00048 2.22252 A78 1.43540 0.00001 0.00000 -0.00008 -0.00008 1.43532 A79 1.52096 -0.00002 0.00000 -0.00084 -0.00084 1.52012 A80 2.07462 0.00000 0.00000 0.00017 0.00017 2.07479 A81 2.07647 0.00000 0.00000 0.00043 0.00043 2.07690 A82 1.98631 0.00000 0.00000 0.00022 0.00022 1.98653 D1 2.87271 -0.00003 0.00000 -0.00024 -0.00024 2.87246 D2 0.31924 -0.00004 0.00000 -0.00182 -0.00182 0.31741 D3 -2.02225 -0.00002 0.00000 -0.00052 -0.00052 -2.02277 D4 -1.61086 -0.00001 0.00000 -0.00048 -0.00048 -1.61134 D5 -0.62668 0.00001 0.00000 0.00120 0.00120 -0.62548 D6 3.10304 -0.00001 0.00000 -0.00038 -0.00038 3.10265 D7 0.76155 0.00002 0.00000 0.00092 0.00092 0.76247 D8 1.17294 0.00002 0.00000 0.00096 0.00096 1.17390 D9 -1.38824 -0.00001 0.00000 0.00030 0.00030 -1.38794 D10 2.34148 -0.00003 0.00000 -0.00128 -0.00128 2.34020 D11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D12 0.41138 0.00001 0.00000 0.00006 0.00006 0.41145 D13 -1.74405 -0.00001 0.00000 0.00049 0.00049 -1.74357 D14 1.98566 -0.00003 0.00000 -0.00110 -0.00110 1.98457 D15 -0.35582 0.00000 0.00000 0.00021 0.00021 -0.35561 D16 0.05557 0.00001 0.00000 0.00025 0.00025 0.05582 D17 -2.87256 0.00003 0.00000 0.00020 0.00020 -2.87235 D18 -0.31911 0.00004 0.00000 0.00179 0.00179 -0.31732 D19 2.02226 0.00002 0.00000 0.00051 0.00051 2.02278 D20 1.61116 0.00001 0.00000 0.00044 0.00044 1.61159 D21 0.62684 -0.00001 0.00000 -0.00124 -0.00124 0.62560 D22 -3.10290 0.00001 0.00000 0.00035 0.00035 -3.10255 D23 -0.76153 -0.00002 0.00000 -0.00093 -0.00093 -0.76246 D24 -1.17264 -0.00002 0.00000 -0.00100 -0.00100 -1.17364 D25 1.38850 0.00001 0.00000 -0.00035 -0.00035 1.38814 D26 -2.34124 0.00003 0.00000 0.00123 0.00123 -2.34001 D27 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D28 -0.41098 -0.00001 0.00000 -0.00011 -0.00011 -0.41109 D29 1.74438 0.00001 0.00000 -0.00055 -0.00055 1.74383 D30 -1.98536 0.00002 0.00000 0.00104 0.00104 -1.98432 D31 0.35601 0.00000 0.00000 -0.00024 -0.00024 0.35578 D32 -0.05509 -0.00001 0.00000 -0.00031 -0.00031 -0.05540 D33 2.46310 0.00000 0.00000 -0.00010 -0.00010 2.46300 D34 1.43456 -0.00001 0.00000 0.00002 0.00002 1.43458 D35 -2.14306 -0.00001 0.00000 -0.00034 -0.00034 -2.14340 D36 1.98471 -0.00001 0.00000 -0.00042 -0.00042 1.98429 D37 -1.67727 0.00001 0.00000 0.00031 0.00031 -1.67695 D38 -2.70581 0.00001 0.00000 0.00043 0.00043 -2.70538 D39 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D40 -2.15566 0.00000 0.00000 -0.00001 -0.00001 -2.15567 D41 -2.07085 0.00000 0.00000 -0.00004 -0.00004 -2.07089 D42 -3.09939 0.00000 0.00000 0.00008 0.00008 -3.09931 D43 -0.39383 -0.00001 0.00000 -0.00028 -0.00028 -0.39411 D44 -2.54924 -0.00001 0.00000 -0.00036 -0.00036 -2.54960 D45 -2.52966 0.00000 0.00000 -0.00004 -0.00004 -2.52970 D46 2.72498 0.00000 0.00000 0.00008 0.00008 2.72506 D47 -0.85264 -0.00001 0.00000 -0.00027 -0.00027 -0.85292 D48 -3.00805 -0.00001 0.00000 -0.00036 -0.00036 -3.00841 D49 -2.46305 0.00000 0.00000 0.00008 0.00008 -2.46296 D50 -1.43448 0.00001 0.00000 -0.00004 -0.00004 -1.43451 D51 2.14282 0.00001 0.00000 0.00037 0.00037 2.14319 D52 -1.98505 0.00001 0.00000 0.00046 0.00046 -1.98459 D53 1.67734 -0.00001 0.00000 -0.00033 -0.00033 1.67701 D54 2.70591 -0.00001 0.00000 -0.00045 -0.00045 2.70546 D55 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D56 2.15533 0.00000 0.00000 0.00004 0.00004 2.15537 D57 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07115 D58 3.09972 0.00000 0.00000 -0.00013 -0.00013 3.09960 D59 0.39383 0.00001 0.00000 0.00028 0.00028 0.39411 D60 2.54915 0.00001 0.00000 0.00037 0.00037 2.54951 D61 2.52999 0.00000 0.00000 -0.00001 -0.00001 2.52998 D62 -2.72463 0.00000 0.00000 -0.00013 -0.00013 -2.72476 D63 0.85267 0.00001 0.00000 0.00027 0.00027 0.85294 D64 3.00798 0.00001 0.00000 0.00036 0.00036 3.00834 D65 -0.39368 -0.00001 0.00000 -0.00035 -0.00035 -0.39403 D66 -0.85251 -0.00001 0.00000 -0.00035 -0.00035 -0.85287 D67 -2.14257 -0.00001 0.00000 -0.00043 -0.00043 -2.14301 D68 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D69 -2.54938 -0.00001 0.00000 -0.00040 -0.00040 -2.54978 D70 -3.00822 -0.00001 0.00000 -0.00040 -0.00040 -3.00862 D71 1.98491 -0.00001 0.00000 -0.00048 -0.00048 1.98443 D72 -2.15568 0.00000 0.00000 -0.00010 -0.00010 -2.15578 D73 -2.07090 0.00000 0.00000 -0.00007 -0.00007 -2.07096 D74 -2.52973 0.00000 0.00000 -0.00007 -0.00007 -2.52980 D75 2.46339 0.00000 0.00000 -0.00015 -0.00015 2.46324 D76 -1.67720 0.00001 0.00000 0.00024 0.00024 -1.67697 D77 -3.09944 0.00000 0.00000 0.00004 0.00004 -3.09941 D78 2.72491 0.00000 0.00000 0.00003 0.00003 2.72494 D79 1.43485 -0.00001 0.00000 -0.00005 -0.00005 1.43480 D80 -2.70575 0.00001 0.00000 0.00034 0.00034 -2.70541 D81 2.02922 0.00001 0.00000 0.00010 0.00010 2.02932 D82 0.39368 0.00001 0.00000 0.00035 0.00035 0.39403 D83 0.85254 0.00001 0.00000 0.00035 0.00035 0.85289 D84 2.14234 0.00002 0.00000 0.00046 0.00046 2.14280 D85 -0.00025 0.00000 0.00000 0.00008 0.00008 -0.00017 D86 2.54929 0.00001 0.00000 0.00042 0.00042 2.54971 D87 3.00815 0.00001 0.00000 0.00042 0.00042 3.00857 D88 -1.98524 0.00001 0.00000 0.00054 0.00054 -1.98470 D89 2.15536 0.00000 0.00000 0.00015 0.00015 2.15551 D90 2.07120 0.00000 0.00000 0.00003 0.00003 2.07123 D91 2.53006 0.00000 0.00000 0.00003 0.00003 2.53009 D92 -2.46332 0.00000 0.00000 0.00014 0.00014 -2.46318 D93 1.67727 -0.00001 0.00000 -0.00024 -0.00024 1.67703 D94 3.09977 0.00000 0.00000 -0.00008 -0.00008 3.09969 D95 -2.72456 0.00000 0.00000 -0.00008 -0.00008 -2.72464 D96 -1.43476 0.00001 0.00000 0.00004 0.00004 -1.43472 D97 2.70584 -0.00001 0.00000 -0.00035 -0.00035 2.70549 D98 -2.02895 -0.00001 0.00000 -0.00013 -0.00013 -2.02908 D99 0.90277 -0.00001 0.00000 0.00025 0.00025 0.90301 D100 -0.90298 0.00001 0.00000 -0.00022 -0.00022 -0.90320 D101 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D102 0.41158 0.00001 0.00000 0.00000 0.00000 0.41157 D103 -1.38845 -0.00001 0.00000 0.00033 0.00033 -1.38812 D104 2.34101 -0.00002 0.00000 -0.00124 -0.00124 2.33977 D105 -0.35572 0.00000 0.00000 0.00014 0.00014 -0.35558 D106 0.05573 0.00001 0.00000 0.00018 0.00018 0.05590 D107 -1.74431 -0.00001 0.00000 0.00051 0.00051 -1.74380 D108 1.98516 -0.00002 0.00000 -0.00106 -0.00106 1.98410 D109 -2.02148 -0.00002 0.00000 -0.00061 -0.00061 -2.02209 D110 -1.61003 -0.00001 0.00000 -0.00057 -0.00057 -1.61060 D111 2.87313 -0.00003 0.00000 -0.00024 -0.00024 2.87289 D112 0.31940 -0.00004 0.00000 -0.00181 -0.00181 0.31759 D113 0.76197 0.00001 0.00000 0.00077 0.00077 0.76275 D114 1.17342 0.00002 0.00000 0.00081 0.00081 1.17424 D115 -0.62661 0.00000 0.00000 0.00115 0.00115 -0.62546 D116 3.10285 -0.00001 0.00000 -0.00043 -0.00043 3.10243 D117 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D118 -0.41117 -0.00001 0.00000 -0.00005 -0.00005 -0.41123 D119 1.38868 0.00001 0.00000 -0.00036 -0.00036 1.38832 D120 -2.34082 0.00002 0.00000 0.00122 0.00122 -2.33960 D121 0.35591 0.00000 0.00000 -0.00017 -0.00017 0.35574 D122 -0.05525 -0.00001 0.00000 -0.00024 -0.00024 -0.05550 D123 1.74460 0.00001 0.00000 -0.00055 -0.00055 1.74404 D124 -1.98490 0.00002 0.00000 0.00103 0.00103 -1.98387 D125 2.02149 0.00002 0.00000 0.00061 0.00061 2.02210 D126 1.61033 0.00001 0.00000 0.00053 0.00053 1.61086 D127 -2.87301 0.00003 0.00000 0.00022 0.00022 -2.87278 D128 -0.31932 0.00004 0.00000 0.00180 0.00181 -0.31751 D129 -0.76196 -0.00001 0.00000 -0.00078 -0.00078 -0.76273 D130 -1.17312 -0.00002 0.00000 -0.00086 -0.00086 -1.17397 D131 0.62673 0.00000 0.00000 -0.00116 -0.00116 0.62557 D132 -3.10277 0.00001 0.00000 0.00042 0.00042 -3.10235 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.315681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406316 -0.000482 -0.308018 2 1 0 1.775489 -0.000712 -1.318570 3 6 0 0.981704 -1.206530 0.235471 4 6 0 0.982511 1.205953 0.235252 5 1 0 0.849976 -1.278424 1.299166 6 1 0 1.295671 -2.126159 -0.226545 7 1 0 0.850935 1.278158 1.298943 8 1 0 1.297024 2.125281 -0.226993 9 6 0 -1.406175 0.000459 0.307928 10 1 0 -1.774692 0.000548 1.318728 11 6 0 -0.982540 -1.205925 -0.235542 12 6 0 -0.981781 1.206598 -0.235499 13 1 0 -0.851155 -1.277997 -1.299255 14 1 0 -1.296821 -2.125289 0.226779 15 1 0 -0.850439 1.278676 -1.299218 16 1 0 -1.295438 2.126127 0.226921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389327 2.121117 0.000000 4 C 1.389329 2.121136 2.412483 0.000000 5 H 2.127367 3.056414 1.074229 2.705847 0.000000 6 H 2.130113 2.437267 1.075988 3.378505 1.801414 7 H 2.127367 3.056417 2.705873 1.074228 2.556582 8 H 2.130111 2.437276 3.378500 1.075989 3.756890 9 C 2.879148 3.573302 2.676572 2.676625 2.776385 10 H 3.572830 4.422570 3.198156 3.198295 2.919766 11 C 2.676748 3.198783 2.019928 3.146463 2.391380 12 C 2.676809 3.198934 3.146470 2.019913 3.447588 13 H 2.776827 2.920802 2.391623 3.447760 3.105743 14 H 3.479621 4.042403 2.456801 4.036409 2.544785 15 H 2.776989 2.921080 3.447937 2.391567 4.022657 16 H 3.479669 4.042595 4.036341 2.456794 4.164550 6 7 8 9 10 6 H 0.000000 7 H 3.756897 0.000000 8 H 4.251439 1.801415 0.000000 9 C 3.479675 2.776540 3.479698 0.000000 10 H 4.042014 2.920033 4.042175 1.075882 0.000000 11 C 2.457063 3.447745 4.036511 1.389312 2.121046 12 C 4.036600 2.391335 2.457031 1.389315 2.121058 13 H 2.545378 4.022645 4.164939 2.127330 3.056376 14 H 2.631828 4.164834 5.000129 2.130105 2.437190 15 H 4.165251 3.105659 2.545192 2.127346 3.056386 16 H 5.000141 2.544641 2.631900 2.130091 2.437173 11 12 13 14 15 11 C 0.000000 12 C 2.412524 0.000000 13 H 1.074217 2.705892 0.000000 14 H 1.075985 3.378524 1.801473 0.000000 15 H 2.705939 1.074218 2.556673 3.756981 0.000000 16 H 3.378513 1.075986 3.756948 4.251416 1.801471 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 1.412657 0.000046 -0.277345 2 1 0 1.803692 -0.000007 -1.279641 3 6 0 0.976795 -1.206184 0.256756 4 6 0 0.976697 1.206300 0.256627 5 1 0 0.822022 -1.278168 1.317336 6 1 0 1.301071 -2.125676 -0.198359 7 1 0 0.822021 1.278415 1.317212 8 1 0 1.300829 2.125764 -0.198650 9 6 0 -1.412549 -0.000097 0.277367 10 1 0 -1.802934 -0.000185 1.279924 11 6 0 -0.976755 -1.206300 -0.256810 12 6 0 -0.976907 1.206223 -0.256678 13 1 0 -0.822269 -1.278281 -1.317420 14 1 0 -1.300656 -2.125800 0.198549 15 1 0 -0.822519 1.278391 -1.317291 16 1 0 -1.300880 2.125616 0.198848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904697 4.0347760 2.4718473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682756692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321978 A.U. after 8 cycles Convg = 0.2170D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178006 -0.000000767 -0.000080942 2 1 0.000082123 0.000001508 0.000035800 3 6 0.000046688 0.000031068 0.000072986 4 6 0.000043629 -0.000029495 0.000074784 5 1 0.000056241 0.000007613 0.000020511 6 1 -0.000031451 -0.000012283 -0.000013604 7 1 0.000056713 -0.000008163 0.000021893 8 1 -0.000029182 0.000011724 -0.000011306 9 6 0.000167902 -0.000001729 0.000110127 10 1 -0.000099827 0.000001037 -0.000042060 11 6 -0.000027689 0.000037196 -0.000065712 12 6 -0.000025328 -0.000035442 -0.000067800 13 1 -0.000047757 -0.000001614 -0.000028121 14 1 0.000017700 -0.000012235 0.000001759 15 1 -0.000049571 -0.000001122 -0.000028148 16 1 0.000017817 0.000012706 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178006 RMS 0.000055008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026237 RMS 0.000007982 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02283 0.00799 0.01704 0.01825 0.01911 Eigenvalues --- 0.02047 0.02399 0.03249 0.03707 0.03894 Eigenvalues --- 0.04006 0.04158 0.04191 0.04468 0.04952 Eigenvalues --- 0.04953 0.05172 0.05296 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10034 Eigenvalues --- 0.10326 0.10549 0.11425 0.24770 0.24947 Eigenvalues --- 0.25006 0.25913 0.26976 0.27553 0.27748 Eigenvalues --- 0.28228 0.31678 0.32330 0.32439 0.33069 Eigenvalues --- 0.36482 0.36483 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.31410 0.31405 -0.23639 0.23598 -0.23550 R13 R24 R21 R18 R12 1 0.23505 -0.16364 0.16329 -0.16081 0.16042 RFO step: Lambda0=9.982700430D-12 Lambda=-5.87198223D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017959 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R3 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R4 5.05832 -0.00002 0.00000 0.00060 0.00060 5.05893 R5 5.05844 -0.00002 0.00000 0.00059 0.00059 5.05903 R6 5.24744 0.00000 0.00000 0.00067 0.00067 5.24811 R7 5.24775 0.00000 0.00000 0.00063 0.00063 5.24838 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R10 5.05799 -0.00001 0.00000 0.00069 0.00069 5.05868 R11 3.81711 0.00001 0.00000 0.00148 0.00148 3.81859 R12 4.51951 0.00003 0.00000 0.00157 0.00157 4.52108 R13 4.64268 0.00000 0.00000 0.00075 0.00075 4.64343 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R15 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R16 5.05809 -0.00001 0.00000 0.00067 0.00067 5.05876 R17 3.81708 0.00001 0.00000 0.00149 0.00149 3.81857 R18 4.51941 0.00003 0.00000 0.00159 0.00159 4.52100 R19 4.64267 0.00000 0.00000 0.00075 0.00075 4.64342 R20 5.24661 0.00000 0.00000 0.00082 0.00082 5.24743 R21 4.51905 0.00003 0.00000 0.00165 0.00165 4.52071 R22 4.64318 0.00000 0.00000 0.00064 0.00064 4.64382 R23 5.24690 0.00000 0.00000 0.00077 0.00077 5.24767 R24 4.51897 0.00003 0.00000 0.00166 0.00166 4.52063 R25 4.64312 0.00000 0.00000 0.00067 0.00067 4.64378 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R30 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06249 0.00000 0.00000 0.00018 0.00018 2.06267 A2 2.06252 0.00000 0.00000 0.00017 0.00017 2.06269 A3 1.90876 0.00001 0.00000 0.00029 0.00029 1.90905 A4 1.90887 0.00001 0.00000 0.00027 0.00027 1.90914 A5 1.51433 0.00001 0.00000 0.00034 0.00034 1.51467 A6 1.51446 0.00001 0.00000 0.00032 0.00032 1.51478 A7 2.10321 0.00000 0.00000 -0.00003 -0.00003 2.10318 A8 1.67920 0.00000 0.00000 0.00013 0.00013 1.67933 A9 1.86619 0.00000 0.00000 0.00013 0.00013 1.86633 A10 1.67924 0.00000 0.00000 0.00012 0.00012 1.67937 A11 1.86617 0.00000 0.00000 0.00014 0.00014 1.86631 A12 0.93496 0.00000 0.00000 -0.00018 -0.00018 0.93478 A13 1.03775 0.00000 0.00000 -0.00023 -0.00023 1.03753 A14 1.03776 0.00000 0.00000 -0.00022 -0.00022 1.03753 A15 0.95677 -0.00001 0.00000 -0.00026 -0.00026 0.95651 A16 2.07479 0.00000 0.00000 0.00006 0.00006 2.07485 A17 2.07691 0.00000 0.00000 0.00014 0.00014 2.07705 A18 1.46238 0.00000 0.00000 -0.00013 -0.00013 1.46225 A19 2.22269 0.00000 0.00000 -0.00034 -0.00034 2.22235 A20 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.14057 0.00001 0.00000 0.00003 0.00003 2.14060 A22 1.43513 0.00001 0.00000 0.00024 0.00024 1.43537 A23 2.28811 -0.00001 0.00000 -0.00050 -0.00050 2.28761 A24 1.49326 0.00000 0.00000 -0.00027 -0.00027 1.49299 A25 1.52025 -0.00001 0.00000 -0.00039 -0.00039 1.51986 A26 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A27 0.85175 0.00000 0.00000 -0.00012 -0.00012 0.85163 A28 0.76092 0.00000 0.00000 -0.00017 -0.00017 0.76075 A29 2.07479 0.00000 0.00000 0.00006 0.00006 2.07485 A30 2.07690 0.00000 0.00000 0.00013 0.00013 2.07704 A31 1.46234 0.00000 0.00000 -0.00012 -0.00012 1.46222 A32 2.22276 0.00000 0.00000 -0.00035 -0.00035 2.22241 A33 1.98642 0.00000 0.00000 0.00012 0.00012 1.98654 A34 2.14053 0.00001 0.00000 0.00003 0.00003 2.14055 A35 1.43499 0.00001 0.00000 0.00026 0.00026 1.43525 A36 2.28806 -0.00001 0.00000 -0.00048 -0.00048 2.28758 A37 1.49312 0.00000 0.00000 -0.00024 -0.00024 1.49288 A38 1.52033 -0.00001 0.00000 -0.00040 -0.00040 1.51994 A39 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85925 A40 0.85173 0.00000 0.00000 -0.00012 -0.00012 0.85161 A41 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A42 0.93501 0.00000 0.00000 -0.00019 -0.00019 0.93482 A43 1.03786 -0.00001 0.00000 -0.00025 -0.00025 1.03761 A44 1.90821 0.00001 0.00000 0.00037 0.00037 1.90858 A45 1.67939 0.00000 0.00000 0.00009 0.00009 1.67948 A46 1.03787 -0.00001 0.00000 -0.00026 -0.00026 1.03762 A47 1.90832 0.00001 0.00000 0.00035 0.00035 1.90867 A48 1.67934 0.00000 0.00000 0.00009 0.00009 1.67944 A49 0.95690 -0.00001 0.00000 -0.00030 -0.00030 0.95660 A50 1.51372 0.00001 0.00000 0.00043 0.00043 1.51415 A51 1.86640 0.00000 0.00000 0.00008 0.00008 1.86648 A52 1.51384 0.00001 0.00000 0.00041 0.00041 1.51425 A53 1.86641 0.00000 0.00000 0.00008 0.00008 1.86649 A54 2.06239 0.00001 0.00000 0.00020 0.00020 2.06259 A55 2.06241 0.00001 0.00000 0.00019 0.00019 2.06260 A56 2.10330 0.00000 0.00000 -0.00006 -0.00006 2.10324 A57 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A58 0.85168 0.00000 0.00000 -0.00010 -0.00010 0.85158 A59 1.46226 0.00000 0.00000 -0.00010 -0.00010 1.46216 A60 2.28775 0.00000 0.00000 -0.00042 -0.00042 2.28733 A61 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A62 2.14092 0.00001 0.00000 -0.00004 -0.00004 2.14088 A63 1.49289 0.00000 0.00000 -0.00019 -0.00019 1.49270 A64 2.22246 0.00000 0.00000 -0.00028 -0.00028 2.22217 A65 1.43548 0.00001 0.00000 0.00017 0.00017 1.43564 A66 1.52002 -0.00001 0.00000 -0.00034 -0.00034 1.51967 A67 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A68 2.07692 0.00000 0.00000 0.00012 0.00012 2.07705 A69 1.98654 0.00000 0.00000 0.00007 0.00007 1.98661 A70 0.85944 0.00000 0.00000 -0.00020 -0.00020 0.85925 A71 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85156 A72 1.46222 0.00000 0.00000 -0.00009 -0.00009 1.46213 A73 2.28773 0.00000 0.00000 -0.00042 -0.00042 2.28731 A74 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A75 2.14086 0.00001 0.00000 -0.00003 -0.00003 2.14083 A76 1.49279 0.00000 0.00000 -0.00017 -0.00017 1.49261 A77 2.22252 0.00000 0.00000 -0.00030 -0.00030 2.22223 A78 1.43532 0.00001 0.00000 0.00020 0.00020 1.43552 A79 1.52012 -0.00001 0.00000 -0.00036 -0.00036 1.51976 A80 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A81 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A82 1.98653 0.00000 0.00000 0.00008 0.00008 1.98661 D1 2.87246 -0.00002 0.00000 -0.00051 -0.00051 2.87196 D2 0.31741 -0.00002 0.00000 -0.00111 -0.00111 0.31630 D3 -2.02277 -0.00001 0.00000 -0.00048 -0.00048 -2.02325 D4 -1.61134 -0.00001 0.00000 -0.00035 -0.00035 -1.61169 D5 -0.62548 0.00000 0.00000 0.00054 0.00054 -0.62494 D6 3.10265 0.00000 0.00000 -0.00006 -0.00006 3.10259 D7 0.76247 0.00001 0.00000 0.00057 0.00057 0.76304 D8 1.17390 0.00001 0.00000 0.00070 0.00070 1.17460 D9 -1.38794 -0.00001 0.00000 -0.00003 -0.00003 -1.38797 D10 2.34020 -0.00001 0.00000 -0.00063 -0.00063 2.33957 D11 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D12 0.41145 0.00000 0.00000 0.00013 0.00013 0.41157 D13 -1.74357 -0.00001 0.00000 0.00001 0.00001 -1.74355 D14 1.98457 -0.00001 0.00000 -0.00059 -0.00059 1.98398 D15 -0.35561 0.00000 0.00000 0.00004 0.00004 -0.35557 D16 0.05582 0.00000 0.00000 0.00017 0.00017 0.05598 D17 -2.87235 0.00002 0.00000 0.00048 0.00048 -2.87187 D18 -0.31732 0.00002 0.00000 0.00109 0.00109 -0.31623 D19 2.02278 0.00001 0.00000 0.00048 0.00048 2.02326 D20 1.61159 0.00001 0.00000 0.00032 0.00032 1.61191 D21 0.62560 0.00000 0.00000 -0.00057 -0.00057 0.62503 D22 -3.10255 0.00000 0.00000 0.00004 0.00004 -3.10251 D23 -0.76246 -0.00001 0.00000 -0.00057 -0.00057 -0.76303 D24 -1.17364 -0.00002 0.00000 -0.00074 -0.00074 -1.17438 D25 1.38814 0.00001 0.00000 -0.00001 -0.00001 1.38813 D26 -2.34001 0.00001 0.00000 0.00060 0.00060 -2.33941 D27 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D28 -0.41109 0.00000 0.00000 -0.00018 -0.00018 -0.41127 D29 1.74383 0.00001 0.00000 -0.00006 -0.00006 1.74377 D30 -1.98432 0.00001 0.00000 0.00055 0.00055 -1.98377 D31 0.35578 0.00000 0.00000 -0.00007 -0.00007 0.35571 D32 -0.05540 0.00000 0.00000 -0.00023 -0.00023 -0.05563 D33 2.46300 0.00000 0.00000 -0.00013 -0.00013 2.46288 D34 1.43458 0.00000 0.00000 -0.00006 -0.00006 1.43453 D35 -2.14340 -0.00001 0.00000 -0.00033 -0.00033 -2.14373 D36 1.98429 0.00000 0.00000 -0.00022 -0.00022 1.98407 D37 -1.67695 0.00001 0.00000 0.00023 0.00023 -1.67673 D38 -2.70538 0.00000 0.00000 0.00030 0.00030 -2.70508 D39 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D40 -2.15567 0.00000 0.00000 0.00014 0.00014 -2.15553 D41 -2.07089 0.00000 0.00000 -0.00002 -0.00002 -2.07091 D42 -3.09931 0.00000 0.00000 0.00005 0.00005 -3.09926 D43 -0.39411 -0.00001 0.00000 -0.00022 -0.00022 -0.39433 D44 -2.54960 0.00000 0.00000 -0.00011 -0.00011 -2.54972 D45 -2.52970 0.00000 0.00000 -0.00005 -0.00005 -2.52975 D46 2.72506 0.00000 0.00000 0.00003 0.00003 2.72509 D47 -0.85292 -0.00001 0.00000 -0.00025 -0.00025 -0.85316 D48 -3.00841 0.00000 0.00000 -0.00014 -0.00014 -3.00855 D49 -2.46296 0.00000 0.00000 0.00013 0.00013 -2.46284 D50 -1.43451 0.00000 0.00000 0.00005 0.00005 -1.43446 D51 2.14319 0.00001 0.00000 0.00036 0.00036 2.14355 D52 -1.98459 0.00001 0.00000 0.00027 0.00027 -1.98433 D53 1.67701 -0.00001 0.00000 -0.00024 -0.00024 1.67677 D54 2.70546 0.00000 0.00000 -0.00031 -0.00031 2.70514 D55 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D56 2.15537 0.00000 0.00000 -0.00009 -0.00009 2.15528 D57 2.07115 0.00000 0.00000 -0.00002 -0.00002 2.07113 D58 3.09960 0.00000 0.00000 -0.00009 -0.00009 3.09950 D59 0.39411 0.00001 0.00000 0.00022 0.00022 0.39433 D60 2.54951 0.00000 0.00000 0.00013 0.00013 2.54964 D61 2.52998 0.00000 0.00000 0.00000 0.00000 2.52998 D62 -2.72476 0.00000 0.00000 -0.00007 -0.00007 -2.72483 D63 0.85294 0.00001 0.00000 0.00024 0.00024 0.85318 D64 3.00834 0.00000 0.00000 0.00015 0.00015 3.00849 D65 -0.39403 0.00000 0.00000 -0.00024 -0.00024 -0.39427 D66 -0.85287 -0.00001 0.00000 -0.00026 -0.00026 -0.85313 D67 -2.14301 -0.00001 0.00000 -0.00039 -0.00039 -2.14339 D68 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D69 -2.54978 0.00000 0.00000 -0.00009 -0.00009 -2.54987 D70 -3.00862 0.00000 0.00000 -0.00011 -0.00011 -3.00873 D71 1.98443 -0.00001 0.00000 -0.00024 -0.00024 1.98419 D72 -2.15578 0.00000 0.00000 0.00015 0.00015 -2.15563 D73 -2.07096 0.00000 0.00000 -0.00002 -0.00002 -2.07098 D74 -2.52980 0.00000 0.00000 -0.00004 -0.00004 -2.52984 D75 2.46324 0.00000 0.00000 -0.00016 -0.00016 2.46308 D76 -1.67697 0.00001 0.00000 0.00022 0.00022 -1.67674 D77 -3.09941 0.00000 0.00000 0.00007 0.00007 -3.09934 D78 2.72494 0.00000 0.00000 0.00005 0.00005 2.72499 D79 1.43480 0.00000 0.00000 -0.00008 -0.00008 1.43472 D80 -2.70541 0.00001 0.00000 0.00031 0.00031 -2.70510 D81 2.02932 0.00000 0.00000 0.00005 0.00005 2.02937 D82 0.39403 0.00000 0.00000 0.00024 0.00024 0.39427 D83 0.85289 0.00001 0.00000 0.00026 0.00026 0.85314 D84 2.14280 0.00001 0.00000 0.00042 0.00042 2.14322 D85 -0.00017 0.00000 0.00000 0.00003 0.00003 -0.00014 D86 2.54971 0.00000 0.00000 0.00009 0.00009 2.54980 D87 3.00857 0.00000 0.00000 0.00011 0.00011 3.00868 D88 -1.98470 0.00001 0.00000 0.00027 0.00027 -1.98443 D89 2.15551 0.00000 0.00000 -0.00012 -0.00012 2.15539 D90 2.07123 0.00000 0.00000 -0.00002 -0.00002 2.07120 D91 2.53009 0.00000 0.00000 -0.00001 -0.00001 2.53008 D92 -2.46318 0.00000 0.00000 0.00016 0.00016 -2.46303 D93 1.67703 -0.00001 0.00000 -0.00023 -0.00023 1.67680 D94 3.09969 0.00000 0.00000 -0.00011 -0.00011 3.09958 D95 -2.72464 0.00000 0.00000 -0.00009 -0.00009 -2.72473 D96 -1.43472 0.00000 0.00000 0.00007 0.00007 -1.43465 D97 2.70549 -0.00001 0.00000 -0.00032 -0.00032 2.70517 D98 -2.02908 0.00000 0.00000 -0.00009 -0.00009 -2.02917 D99 0.90301 -0.00001 0.00000 -0.00004 -0.00004 0.90298 D100 -0.90320 0.00001 0.00000 0.00006 0.00006 -0.90314 D101 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007 D102 0.41157 0.00000 0.00000 0.00011 0.00011 0.41168 D103 -1.38812 -0.00001 0.00000 0.00000 0.00000 -1.38813 D104 2.33977 -0.00001 0.00000 -0.00054 -0.00054 2.33923 D105 -0.35558 0.00000 0.00000 0.00003 0.00003 -0.35555 D106 0.05590 0.00000 0.00000 0.00016 0.00016 0.05606 D107 -1.74380 -0.00001 0.00000 0.00005 0.00005 -1.74375 D108 1.98410 -0.00001 0.00000 -0.00049 -0.00049 1.98360 D109 -2.02209 -0.00001 0.00000 -0.00057 -0.00057 -2.02265 D110 -1.61060 -0.00001 0.00000 -0.00045 -0.00045 -1.61105 D111 2.87289 -0.00002 0.00000 -0.00056 -0.00056 2.87233 D112 0.31759 -0.00002 0.00000 -0.00109 -0.00109 0.31650 D113 0.76275 0.00001 0.00000 0.00051 0.00051 0.76326 D114 1.17424 0.00001 0.00000 0.00063 0.00063 1.17487 D115 -0.62546 0.00000 0.00000 0.00052 0.00052 -0.62494 D116 3.10243 0.00000 0.00000 -0.00002 -0.00002 3.10241 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D118 -0.41123 0.00000 0.00000 -0.00016 -0.00016 -0.41138 D119 1.38832 0.00001 0.00000 -0.00003 -0.00003 1.38829 D120 -2.33960 0.00001 0.00000 0.00052 0.00052 -2.33908 D121 0.35574 0.00000 0.00000 -0.00006 -0.00006 0.35569 D122 -0.05550 0.00000 0.00000 -0.00021 -0.00021 -0.05571 D123 1.74404 0.00001 0.00000 -0.00008 -0.00008 1.74396 D124 -1.98387 0.00001 0.00000 0.00046 0.00046 -1.98341 D125 2.02210 0.00001 0.00000 0.00057 0.00057 2.02267 D126 1.61086 0.00001 0.00000 0.00041 0.00041 1.61127 D127 -2.87278 0.00002 0.00000 0.00054 0.00054 -2.87224 D128 -0.31751 0.00002 0.00000 0.00109 0.00109 -0.31643 D129 -0.76273 -0.00001 0.00000 -0.00051 -0.00051 -0.76324 D130 -1.17397 -0.00001 0.00000 -0.00067 -0.00067 -1.17464 D131 0.62557 0.00000 0.00000 -0.00054 -0.00054 0.62503 D132 -3.10235 0.00000 0.00000 0.00001 0.00001 -3.10234 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000980 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.936031D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,6) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4568 -DE/DX = 0.0 ! ! R14 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(4,8) 1.076 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,12) 2.0199 -DE/DX = 0.0 ! ! R18 R(4,15) 2.3916 -DE/DX = 0.0 ! ! R19 R(4,16) 2.4568 -DE/DX = 0.0 ! ! R20 R(5,9) 2.7764 -DE/DX = 0.0 ! ! R21 R(5,11) 2.3914 -DE/DX = 0.0 ! ! R22 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7765 -DE/DX = 0.0 ! ! R24 R(7,12) 2.3913 -DE/DX = 0.0 ! ! R25 R(8,12) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,14) 1.076 -DE/DX = 0.0 ! ! R31 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1737 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.364 -DE/DX = 0.0 ! ! A4 A(2,1,12) 109.3702 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.7649 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.772 -DE/DX = 0.0 ! ! A7 A(3,1,4) 120.5048 -DE/DX = 0.0 ! ! A8 A(3,1,12) 96.2112 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9251 -DE/DX = 0.0 ! ! A10 A(4,1,11) 96.2135 -DE/DX = 0.0 ! ! A11 A(4,1,13) 106.9235 -DE/DX = 0.0 ! ! A12 A(11,1,12) 53.5694 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.459 -DE/DX = 0.0 ! ! A14 A(12,1,13) 59.4592 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8188 -DE/DX = 0.0 ! ! A16 A(1,3,5) 118.8767 -DE/DX = 0.0 ! ! A17 A(1,3,6) 118.9983 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.788 -DE/DX = 0.0 ! ! A19 A(1,3,14) 127.351 -DE/DX = 0.0 ! ! A20 A(5,3,6) 113.8133 -DE/DX = 0.0 ! ! A21 A(5,3,13) 122.6455 -DE/DX = 0.0 ! ! A22 A(5,3,14) 82.2268 -DE/DX = 0.0 ! ! A23 A(6,3,9) 131.0989 -DE/DX = 0.0 ! ! A24 A(6,3,13) 85.5574 -DE/DX = 0.0 ! ! A25 A(6,3,14) 87.1042 -DE/DX = 0.0 ! ! A26 A(9,3,13) 49.2425 -DE/DX = 0.0 ! ! A27 A(9,3,14) 48.8015 -DE/DX = 0.0 ! ! A28 A(13,3,14) 43.5976 -DE/DX = 0.0 ! ! A29 A(1,4,7) 118.8766 -DE/DX = 0.0 ! ! A30 A(1,4,8) 118.9978 -DE/DX = 0.0 ! ! A31 A(1,4,9) 83.7859 -DE/DX = 0.0 ! ! A32 A(1,4,16) 127.3547 -DE/DX = 0.0 ! ! A33 A(7,4,8) 113.8134 -DE/DX = 0.0 ! ! A34 A(7,4,15) 122.6431 -DE/DX = 0.0 ! ! A35 A(7,4,16) 82.2191 -DE/DX = 0.0 ! ! A36 A(8,4,9) 131.0963 -DE/DX = 0.0 ! ! A37 A(8,4,15) 85.5498 -DE/DX = 0.0 ! ! A38 A(8,4,16) 87.1085 -DE/DX = 0.0 ! ! A39 A(9,4,15) 49.2426 -DE/DX = 0.0 ! ! A40 A(9,4,16) 48.8006 -DE/DX = 0.0 ! ! A41 A(15,4,16) 43.5981 -DE/DX = 0.0 ! ! A42 A(3,9,4) 53.5724 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4651 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3326 -DE/DX = 0.0 ! ! A45 A(3,9,12) 96.2219 -DE/DX = 0.0 ! ! A46 A(4,9,5) 59.4658 -DE/DX = 0.0 ! ! A47 A(4,9,10) 109.3386 -DE/DX = 0.0 ! ! A48 A(4,9,11) 96.2193 -DE/DX = 0.0 ! ! A49 A(5,9,7) 54.8262 -DE/DX = 0.0 ! ! A50 A(5,9,10) 86.7297 -DE/DX = 0.0 ! ! A51 A(5,9,12) 106.9367 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7366 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9375 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1663 -DE/DX = 0.0 ! ! A55 A(10,9,12) 118.1672 -DE/DX = 0.0 ! ! A56 A(11,9,12) 120.5102 -DE/DX = 0.0 ! ! A57 A(1,11,5) 49.2429 -DE/DX = 0.0 ! ! A58 A(1,11,6) 48.7975 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7813 -DE/DX = 0.0 ! ! A60 A(1,11,14) 131.0785 -DE/DX = 0.0 ! ! A61 A(5,11,6) 43.5955 -DE/DX = 0.0 ! ! A62 A(5,11,13) 122.6654 -DE/DX = 0.0 ! ! A63 A(5,11,14) 85.5363 -DE/DX = 0.0 ! ! A64 A(6,11,9) 127.3375 -DE/DX = 0.0 ! ! A65 A(6,11,13) 82.2468 -DE/DX = 0.0 ! ! A66 A(6,11,14) 87.0906 -DE/DX = 0.0 ! ! A67 A(9,11,13) 118.8754 -DE/DX = 0.0 ! ! A68 A(9,11,14) 118.999 -DE/DX = 0.0 ! ! A69 A(13,11,14) 113.8203 -DE/DX = 0.0 ! ! A70 A(1,12,7) 49.2425 -DE/DX = 0.0 ! ! A71 A(1,12,8) 48.7969 -DE/DX = 0.0 ! ! A72 A(1,12,9) 83.7789 -DE/DX = 0.0 ! ! A73 A(1,12,16) 131.0774 -DE/DX = 0.0 ! ! A74 A(7,12,8) 43.5963 -DE/DX = 0.0 ! ! A75 A(7,12,15) 122.6621 -DE/DX = 0.0 ! ! A76 A(7,12,16) 85.5305 -DE/DX = 0.0 ! ! A77 A(8,12,9) 127.3412 -DE/DX = 0.0 ! ! A78 A(8,12,15) 82.238 -DE/DX = 0.0 ! ! A79 A(8,12,16) 87.0963 -DE/DX = 0.0 ! ! A80 A(9,12,15) 118.8766 -DE/DX = 0.0 ! ! A81 A(9,12,16) 118.9974 -DE/DX = 0.0 ! ! A82 A(15,12,16) 113.82 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.5801 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.1865 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8959 -DE/DX = 0.0 ! ! D4 D(2,1,3,14) -92.3227 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) -35.8375 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) 177.7689 -DE/DX = 0.0 ! ! D7 D(4,1,3,9) 43.6865 -DE/DX = 0.0 ! ! D8 D(4,1,3,14) 67.2597 -DE/DX = 0.0 ! ! D9 D(12,1,3,5) -79.523 -DE/DX = 0.0 ! ! D10 D(12,1,3,6) 134.0834 -DE/DX = 0.0 ! ! D11 D(12,1,3,9) 0.0009 -DE/DX = 0.0 ! ! D12 D(12,1,3,14) 23.5742 -DE/DX = 0.0 ! ! D13 D(15,1,3,5) -99.8991 -DE/DX = 0.0 ! ! D14 D(15,1,3,6) 113.7073 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) -20.3752 -DE/DX = 0.0 ! ! D16 D(15,1,3,14) 3.1981 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) -164.5738 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -18.1811 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 115.8965 -DE/DX = 0.0 ! ! D20 D(2,1,4,16) 92.3376 -DE/DX = 0.0 ! ! D21 D(3,1,4,7) 35.8441 -DE/DX = 0.0 ! ! D22 D(3,1,4,8) -177.7632 -DE/DX = 0.0 ! ! D23 D(3,1,4,9) -43.6856 -DE/DX = 0.0 ! ! D24 D(3,1,4,16) -67.2445 -DE/DX = 0.0 ! ! D25 D(11,1,4,7) 79.5348 -DE/DX = 0.0 ! ! D26 D(11,1,4,8) -134.0725 -DE/DX = 0.0 ! ! D27 D(11,1,4,9) 0.0051 -DE/DX = 0.0 ! ! D28 D(11,1,4,16) -23.5539 -DE/DX = 0.0 ! ! D29 D(13,1,4,7) 99.9143 -DE/DX = 0.0 ! ! D30 D(13,1,4,8) -113.693 -DE/DX = 0.0 ! ! D31 D(13,1,4,9) 20.3846 -DE/DX = 0.0 ! ! D32 D(13,1,4,16) -3.1744 -DE/DX = 0.0 ! ! D33 D(2,1,11,5) 141.1197 -DE/DX = 0.0 ! ! D34 D(2,1,11,6) 82.1955 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8076 -DE/DX = 0.0 ! ! D36 D(2,1,11,14) 113.6916 -DE/DX = 0.0 ! ! D37 D(4,1,11,5) -96.0824 -DE/DX = 0.0 ! ! D38 D(4,1,11,6) -155.0067 -DE/DX = 0.0 ! ! D39 D(4,1,11,9) -0.0098 -DE/DX = 0.0 ! ! D40 D(4,1,11,14) -123.5105 -DE/DX = 0.0 ! ! D41 D(12,1,11,5) -118.6533 -DE/DX = 0.0 ! ! D42 D(12,1,11,6) -177.5776 -DE/DX = 0.0 ! ! D43 D(12,1,11,9) -22.5807 -DE/DX = 0.0 ! ! D44 D(12,1,11,14) -146.0814 -DE/DX = 0.0 ! ! D45 D(15,1,11,5) -144.9411 -DE/DX = 0.0 ! ! D46 D(15,1,11,6) 156.1346 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) -48.8684 -DE/DX = 0.0 ! ! D48 D(15,1,11,14) -172.3692 -DE/DX = 0.0 ! ! D49 D(2,1,12,7) -141.1173 -DE/DX = 0.0 ! ! D50 D(2,1,12,8) -82.1915 -DE/DX = 0.0 ! ! D51 D(2,1,12,9) 122.7955 -DE/DX = 0.0 ! ! D52 D(2,1,12,16) -113.7089 -DE/DX = 0.0 ! ! D53 D(3,1,12,7) 96.0854 -DE/DX = 0.0 ! ! D54 D(3,1,12,8) 155.0112 -DE/DX = 0.0 ! ! D55 D(3,1,12,9) -0.0018 -DE/DX = 0.0 ! ! D56 D(3,1,12,16) 123.4938 -DE/DX = 0.0 ! ! D57 D(11,1,12,7) 118.6679 -DE/DX = 0.0 ! ! D58 D(11,1,12,8) 177.5938 -DE/DX = 0.0 ! ! D59 D(11,1,12,9) 22.5807 -DE/DX = 0.0 ! ! D60 D(11,1,12,16) 146.0764 -DE/DX = 0.0 ! ! D61 D(13,1,12,7) 144.957 -DE/DX = 0.0 ! ! D62 D(13,1,12,8) -156.1172 -DE/DX = 0.0 ! ! D63 D(13,1,12,9) 48.8698 -DE/DX = 0.0 ! ! D64 D(13,1,12,16) 172.3654 -DE/DX = 0.0 ! ! D65 D(1,3,9,4) -22.5761 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) -48.8657 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7853 -DE/DX = 0.0 ! ! D68 D(1,3,9,12) -0.0018 -DE/DX = 0.0 ! ! D69 D(6,3,9,4) -146.0915 -DE/DX = 0.0 ! ! D70 D(6,3,9,7) -172.3811 -DE/DX = 0.0 ! ! D71 D(6,3,9,10) 113.6993 -DE/DX = 0.0 ! ! D72 D(6,3,9,12) -123.5172 -DE/DX = 0.0 ! ! D73 D(13,3,9,4) -118.6574 -DE/DX = 0.0 ! ! D74 D(13,3,9,7) -144.947 -DE/DX = 0.0 ! ! D75 D(13,3,9,10) 141.1334 -DE/DX = 0.0 ! ! D76 D(13,3,9,12) -96.0831 -DE/DX = 0.0 ! ! D77 D(14,3,9,4) -177.5829 -DE/DX = 0.0 ! ! D78 D(14,3,9,7) 156.1275 -DE/DX = 0.0 ! ! D79 D(14,3,9,10) 82.2079 -DE/DX = 0.0 ! ! D80 D(14,3,9,12) -155.0086 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) 116.2713 -DE/DX = 0.0 ! ! D82 D(1,4,9,3) 22.5761 -DE/DX = 0.0 ! ! D83 D(1,4,9,5) 48.8668 -DE/DX = 0.0 ! ! D84 D(1,4,9,10) 122.7737 -DE/DX = 0.0 ! ! D85 D(1,4,9,11) -0.0098 -DE/DX = 0.0 ! ! D86 D(8,4,9,3) 146.0876 -DE/DX = 0.0 ! ! D87 D(8,4,9,5) 172.3782 -DE/DX = 0.0 ! ! D88 D(8,4,9,10) -113.7149 -DE/DX = 0.0 ! ! D89 D(8,4,9,11) 123.5017 -DE/DX = 0.0 ! ! D90 D(15,4,9,3) 118.6726 -DE/DX = 0.0 ! ! D91 D(15,4,9,5) 144.9632 -DE/DX = 0.0 ! ! D92 D(15,4,9,10) -141.1299 -DE/DX = 0.0 ! ! D93 D(15,4,9,11) 96.0867 -DE/DX = 0.0 ! ! D94 D(16,4,9,3) 177.5992 -DE/DX = 0.0 ! ! D95 D(16,4,9,5) -156.1102 -DE/DX = 0.0 ! ! D96 D(16,4,9,10) -82.2033 -DE/DX = 0.0 ! ! D97 D(16,4,9,11) 155.0133 -DE/DX = 0.0 ! ! D98 D(12,4,15,1) -116.258 -DE/DX = 0.0 ! ! D99 D(3,5,9,11) 51.7389 -DE/DX = 0.0 ! ! D100 D(4,7,9,12) -51.7498 -DE/DX = 0.0 ! ! D101 D(4,9,11,1) 0.0051 -DE/DX = 0.0 ! ! D102 D(4,9,11,6) 23.5815 -DE/DX = 0.0 ! ! D103 D(4,9,11,13) -79.5337 -DE/DX = 0.0 ! ! D104 D(4,9,11,14) 134.0587 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) -20.3734 -DE/DX = 0.0 ! ! D106 D(7,9,11,6) 3.2031 -DE/DX = 0.0 ! ! D107 D(7,9,11,13) -99.9121 -DE/DX = 0.0 ! ! D108 D(7,9,11,14) 113.6803 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.857 -DE/DX = 0.0 ! ! D110 D(10,9,11,6) -92.2805 -DE/DX = 0.0 ! ! D111 D(10,9,11,13) 164.6043 -DE/DX = 0.0 ! ! D112 D(10,9,11,14) 18.1967 -DE/DX = 0.0 ! ! D113 D(12,9,11,1) 43.7023 -DE/DX = 0.0 ! ! D114 D(12,9,11,6) 67.2787 -DE/DX = 0.0 ! ! D115 D(12,9,11,13) -35.8364 -DE/DX = 0.0 ! ! D116 D(12,9,11,14) 177.756 -DE/DX = 0.0 ! ! D117 D(3,9,12,1) 0.0009 -DE/DX = 0.0 ! ! D118 D(3,9,12,8) -23.5615 -DE/DX = 0.0 ! ! D119 D(3,9,12,15) 79.5448 -DE/DX = 0.0 ! ! D120 D(3,9,12,16) -134.0491 -DE/DX = 0.0 ! ! D121 D(5,9,12,1) 20.3826 -DE/DX = 0.0 ! ! D122 D(5,9,12,8) -3.1798 -DE/DX = 0.0 ! ! D123 D(5,9,12,15) 99.9264 -DE/DX = 0.0 ! ! D124 D(5,9,12,16) -113.6675 -DE/DX = 0.0 ! ! D125 D(10,9,12,1) 115.8578 -DE/DX = 0.0 ! ! D126 D(10,9,12,8) 92.2954 -DE/DX = 0.0 ! ! D127 D(10,9,12,15) -164.5983 -DE/DX = 0.0 ! ! D128 D(10,9,12,16) -18.1922 -DE/DX = 0.0 ! ! D129 D(11,9,12,1) -43.7013 -DE/DX = 0.0 ! ! D130 D(11,9,12,8) -67.2637 -DE/DX = 0.0 ! ! D131 D(11,9,12,15) 35.8425 -DE/DX = 0.0 ! ! D132 D(11,9,12,16) -177.7513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406316 -0.000482 -0.308018 2 1 0 1.775489 -0.000712 -1.318570 3 6 0 0.981704 -1.206530 0.235471 4 6 0 0.982511 1.205953 0.235252 5 1 0 0.849976 -1.278424 1.299166 6 1 0 1.295671 -2.126159 -0.226545 7 1 0 0.850935 1.278158 1.298943 8 1 0 1.297024 2.125281 -0.226993 9 6 0 -1.406175 0.000459 0.307928 10 1 0 -1.774692 0.000548 1.318728 11 6 0 -0.982540 -1.205925 -0.235542 12 6 0 -0.981781 1.206598 -0.235499 13 1 0 -0.851155 -1.277997 -1.299255 14 1 0 -1.296821 -2.125289 0.226779 15 1 0 -0.850439 1.278676 -1.299218 16 1 0 -1.295438 2.126127 0.226921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389327 2.121117 0.000000 4 C 1.389329 2.121136 2.412483 0.000000 5 H 2.127367 3.056414 1.074229 2.705847 0.000000 6 H 2.130113 2.437267 1.075988 3.378505 1.801414 7 H 2.127367 3.056417 2.705873 1.074228 2.556582 8 H 2.130111 2.437276 3.378500 1.075989 3.756890 9 C 2.879148 3.573302 2.676572 2.676625 2.776385 10 H 3.572830 4.422570 3.198156 3.198295 2.919766 11 C 2.676748 3.198783 2.019928 3.146463 2.391380 12 C 2.676809 3.198934 3.146470 2.019913 3.447588 13 H 2.776827 2.920802 2.391623 3.447760 3.105743 14 H 3.479621 4.042403 2.456801 4.036409 2.544785 15 H 2.776989 2.921080 3.447937 2.391567 4.022657 16 H 3.479669 4.042595 4.036341 2.456794 4.164550 6 7 8 9 10 6 H 0.000000 7 H 3.756897 0.000000 8 H 4.251439 1.801415 0.000000 9 C 3.479675 2.776540 3.479698 0.000000 10 H 4.042014 2.920033 4.042175 1.075882 0.000000 11 C 2.457063 3.447745 4.036511 1.389312 2.121046 12 C 4.036600 2.391335 2.457031 1.389315 2.121058 13 H 2.545378 4.022645 4.164939 2.127330 3.056376 14 H 2.631828 4.164834 5.000129 2.130105 2.437190 15 H 4.165251 3.105659 2.545192 2.127346 3.056386 16 H 5.000141 2.544641 2.631900 2.130091 2.437173 11 12 13 14 15 11 C 0.000000 12 C 2.412524 0.000000 13 H 1.074217 2.705892 0.000000 14 H 1.075985 3.378524 1.801473 0.000000 15 H 2.705939 1.074218 2.556673 3.756981 0.000000 16 H 3.378513 1.075986 3.756948 4.251416 1.801471 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 1.412657 0.000046 -0.277345 2 1 0 1.803692 -0.000007 -1.279641 3 6 0 0.976795 -1.206184 0.256756 4 6 0 0.976697 1.206300 0.256627 5 1 0 0.822022 -1.278168 1.317336 6 1 0 1.301071 -2.125676 -0.198359 7 1 0 0.822021 1.278415 1.317212 8 1 0 1.300829 2.125764 -0.198650 9 6 0 -1.412549 -0.000097 0.277367 10 1 0 -1.802934 -0.000185 1.279924 11 6 0 -0.976755 -1.206300 -0.256810 12 6 0 -0.976907 1.206223 -0.256678 13 1 0 -0.822269 -1.278281 -1.317420 14 1 0 -1.300656 -2.125800 0.198549 15 1 0 -0.822519 1.278391 -1.317291 16 1 0 -1.300880 2.125616 0.198848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904697 4.0347760 2.4718473 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95875 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303531 0.407689 0.438452 0.438451 -0.049700 -0.044478 2 H 0.407689 0.468912 -0.042435 -0.042432 0.002276 -0.002381 3 C 0.438452 -0.042435 5.373452 -0.112803 0.397051 0.387648 4 C 0.438451 -0.042432 -0.112803 5.373448 0.000552 0.003386 5 H -0.049700 0.002276 0.397051 0.000552 0.474434 -0.024081 6 H -0.044478 -0.002381 0.387648 0.003386 -0.024081 0.471740 7 H -0.049699 0.002276 0.000551 0.397052 0.001854 -0.000042 8 H -0.044479 -0.002382 0.003386 0.387647 -0.000042 -0.000062 9 C -0.052678 0.000011 -0.055867 -0.055861 -0.006393 0.001084 10 H 0.000011 0.000004 0.000218 0.000219 0.000402 -0.000017 11 C -0.055836 0.000218 0.093270 -0.018449 -0.021063 -0.010552 12 C -0.055828 0.000219 -0.018448 0.093271 0.000462 0.000187 13 H -0.006381 0.000401 -0.021038 0.000462 0.000964 -0.000566 14 H 0.001084 -0.000016 -0.010568 0.000187 -0.000567 -0.000291 15 H -0.006379 0.000400 0.000461 -0.021041 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010568 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044479 -0.052678 0.000011 -0.055836 -0.055828 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 0.000219 3 C 0.000551 0.003386 -0.055867 0.000218 0.093270 -0.018448 4 C 0.397052 0.387647 -0.055861 0.000219 -0.018449 0.093271 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021063 0.000462 6 H -0.000042 -0.000062 0.001084 -0.000017 -0.010552 0.000187 7 H 0.474432 -0.024081 -0.006392 0.000402 0.000461 -0.021065 8 H -0.024081 0.471747 0.001084 -0.000017 0.000187 -0.010553 9 C -0.006392 0.001084 5.303582 0.407689 0.438454 0.438453 10 H 0.000402 -0.000017 0.407689 0.468964 -0.042451 -0.042449 11 C 0.000461 0.000187 0.438454 -0.042451 5.373453 -0.112794 12 C -0.021065 -0.010553 0.438453 -0.042449 -0.112794 5.373446 13 H -0.000005 -0.000011 -0.049701 0.002277 0.397042 0.000550 14 H -0.000011 0.000000 -0.044481 -0.002382 0.387649 0.003386 15 H 0.000964 -0.000567 -0.049697 0.002277 0.000550 0.397042 16 H -0.000568 -0.000291 -0.044484 -0.002382 0.003386 0.387649 13 14 15 16 1 C -0.006381 0.001084 -0.006379 0.001084 2 H 0.000401 -0.000016 0.000400 -0.000016 3 C -0.021038 -0.010568 0.000461 0.000187 4 C 0.000462 0.000187 -0.021041 -0.010568 5 H 0.000964 -0.000567 -0.000005 -0.000011 6 H -0.000566 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000568 8 H -0.000011 0.000000 -0.000567 -0.000291 9 C -0.049701 -0.044481 -0.049697 -0.044484 10 H 0.002277 -0.002382 0.002277 -0.002382 11 C 0.397042 0.387649 0.000550 0.003386 12 C 0.000550 0.003386 0.397042 0.387649 13 H 0.474396 -0.024070 0.001855 -0.000042 14 H -0.024070 0.471726 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474394 -0.024071 16 H -0.000042 -0.000062 -0.024071 0.471736 Mulliken atomic charges: 1 1 C -0.224844 2 H 0.207257 3 C -0.433519 4 C -0.433523 5 H 0.223866 6 H 0.218436 7 H 0.223869 8 H 0.218433 9 C -0.224802 10 H 0.207231 11 C -0.433525 12 C -0.433528 13 H 0.223866 14 H 0.218459 15 H 0.223869 16 H 0.218454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017587 3 C 0.008784 4 C 0.008779 9 C -0.017570 11 C 0.008800 12 C 0.008795 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6399 ZZ= -36.8780 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3277 ZZ= 2.0896 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0007 XXZ= -0.0044 XZZ= -0.0015 YZZ= 0.0004 YYZ= 0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6163 YYYY= -308.2510 ZZZZ= -86.4863 XXXY= -0.0035 XXXZ= -13.2154 YYYX= -0.0010 YYYZ= -0.0008 ZZZX= -2.6618 ZZZY= -0.0002 XXYY= -111.4661 XXZZ= -73.4691 YYZZ= -68.8283 XXYZ= -0.0002 YYXZ= -4.0317 ZZXY= -0.0001 N-N= 2.317682756692D+02 E-N=-1.001876838494D+03 KE= 2.312270877497D+02 1|1|UNPC-CHWS-LAP06|FTS|RHF|3-21G|C6H10|IR208|15-Feb-2011|0||# opt=(ts ,modredundant,noeigen) freq rhf/3-21g scrf=check guess=tcheck geom=con nectivity||chairtsmodredopt||0,1|C,1.4063156758,-0.0004815374,-0.30801 75033|H,1.7754886638,-0.0007120267,-1.3185704222|C,0.9817039323,-1.206 5302949,0.2354707071|C,0.9825109947,1.2059529826,0.2352517749|H,0.8499 761096,-1.2784239985,1.299165876|H,1.2956710748,-2.1261586164,-0.22654 47569|H,0.8509348912,1.2781581537,1.2989432783|H,1.2970239465,2.125280 6326,-0.2269933867|C,-1.4061753056,0.0004586661,0.3079281535|H,-1.7746 917094,0.0005479619,1.3187283163|C,-0.9825403383,-1.205925433,-0.23554 15846|C,-0.9817811444,1.2065981395,-0.2354991636|H,-0.8511550543,-1.27 79966564,-1.2992548966|H,-1.2968208776,-2.1252893627,0.2267794551|H,-0 .8504393756,1.2786761216,-1.2992180925|H,-1.2954376336,2.1261267478,0. 2269209454||Version=IA32W-G09RevB.01|State=1-A|HF=-231.619322|RMSD=2.1 70e-009|RMSF=5.501e-005|Dipole=0.0000988,-0.0000405,0.0000134|Quadrupo le=-4.0904184,2.4740371,1.6163814,0.0020485,-1.3842642,0.0003943|PG=C0 1 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 12:12:28 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ---------------- chairtsmodredopt ---------------- Redundant internal coordinates taken from checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairtsoptmodredundantopt.chk Charge = 0 Multiplicity = 1 C,0,1.4063156758,-0.0004815374,-0.3080175033 H,0,1.7754886638,-0.0007120267,-1.3185704222 C,0,0.9817039323,-1.2065302949,0.2354707071 C,0,0.9825109947,1.2059529826,0.2352517749 H,0,0.8499761096,-1.2784239985,1.299165876 H,0,1.2956710748,-2.1261586164,-0.2265447569 H,0,0.8509348912,1.2781581537,1.2989432783 H,0,1.2970239465,2.1252806326,-0.2269933867 C,0,-1.4061753056,0.0004586661,0.3079281535 H,0,-1.7746917094,0.0005479619,1.3187283163 C,0,-0.9825403383,-1.205925433,-0.2355415846 C,0,-0.9817811444,1.2065981395,-0.2354991636 H,0,-0.8511550543,-1.2779966564,-1.2992548966 H,0,-1.2968208776,-2.1252893627,0.2267794551 H,0,-0.8504393756,1.2786761216,-1.2992180925 H,0,-1.2954376336,2.1261267478,0.2269209454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7768 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R13 R(3,14) 2.4568 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.6766 calculate D2E/DX2 analytically ! ! R17 R(4,12) 2.0199 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.3916 calculate D2E/DX2 analytically ! ! R19 R(4,16) 2.4568 calculate D2E/DX2 analytically ! ! R20 R(5,9) 2.7764 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.3914 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7765 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.3913 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.457 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1722 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1737 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.364 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 109.3702 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.7649 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.772 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 120.5048 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 96.2112 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9251 calculate D2E/DX2 analytically ! ! A10 A(4,1,11) 96.2135 calculate D2E/DX2 analytically ! ! A11 A(4,1,13) 106.9235 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 53.5694 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.459 calculate D2E/DX2 analytically ! ! A14 A(12,1,13) 59.4592 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8188 calculate D2E/DX2 analytically ! ! A16 A(1,3,5) 118.8767 calculate D2E/DX2 analytically ! ! A17 A(1,3,6) 118.9983 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.788 calculate D2E/DX2 analytically ! ! A19 A(1,3,14) 127.351 calculate D2E/DX2 analytically ! ! A20 A(5,3,6) 113.8133 calculate D2E/DX2 analytically ! ! A21 A(5,3,13) 122.6455 calculate D2E/DX2 analytically ! ! A22 A(5,3,14) 82.2268 calculate D2E/DX2 analytically ! ! A23 A(6,3,9) 131.0989 calculate D2E/DX2 analytically ! ! A24 A(6,3,13) 85.5574 calculate D2E/DX2 analytically ! ! A25 A(6,3,14) 87.1042 calculate D2E/DX2 analytically ! ! A26 A(9,3,13) 49.2425 calculate D2E/DX2 analytically ! ! A27 A(9,3,14) 48.8015 calculate D2E/DX2 analytically ! ! A28 A(13,3,14) 43.5976 calculate D2E/DX2 analytically ! ! A29 A(1,4,7) 118.8766 calculate D2E/DX2 analytically ! ! A30 A(1,4,8) 118.9978 calculate D2E/DX2 analytically ! ! A31 A(1,4,9) 83.7859 calculate D2E/DX2 analytically ! ! A32 A(1,4,16) 127.3547 calculate D2E/DX2 analytically ! ! A33 A(7,4,8) 113.8134 calculate D2E/DX2 analytically ! ! A34 A(7,4,15) 122.6431 calculate D2E/DX2 analytically ! ! A35 A(7,4,16) 82.2191 calculate D2E/DX2 analytically ! ! A36 A(8,4,9) 131.0963 calculate D2E/DX2 analytically ! ! A37 A(8,4,15) 85.5498 calculate D2E/DX2 analytically ! ! A38 A(8,4,16) 87.1085 calculate D2E/DX2 analytically ! ! A39 A(9,4,15) 49.2426 calculate D2E/DX2 analytically ! ! A40 A(9,4,16) 48.8006 calculate D2E/DX2 analytically ! ! A41 A(15,4,16) 43.5981 calculate D2E/DX2 analytically ! ! A42 A(3,9,4) 53.5724 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4651 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3326 calculate D2E/DX2 analytically ! ! A45 A(3,9,12) 96.2219 calculate D2E/DX2 analytically ! ! A46 A(4,9,5) 59.4658 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 109.3386 calculate D2E/DX2 analytically ! ! A48 A(4,9,11) 96.2193 calculate D2E/DX2 analytically ! ! A49 A(5,9,7) 54.8262 calculate D2E/DX2 analytically ! ! A50 A(5,9,10) 86.7297 calculate D2E/DX2 analytically ! ! A51 A(5,9,12) 106.9367 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.7366 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9375 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1663 calculate D2E/DX2 analytically ! ! A55 A(10,9,12) 118.1672 calculate D2E/DX2 analytically ! ! A56 A(11,9,12) 120.5102 calculate D2E/DX2 analytically ! ! A57 A(1,11,5) 49.2429 calculate D2E/DX2 analytically ! ! A58 A(1,11,6) 48.7975 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7813 calculate D2E/DX2 analytically ! ! A60 A(1,11,14) 131.0785 calculate D2E/DX2 analytically ! ! A61 A(5,11,6) 43.5955 calculate D2E/DX2 analytically ! ! A62 A(5,11,13) 122.6654 calculate D2E/DX2 analytically ! ! A63 A(5,11,14) 85.5363 calculate D2E/DX2 analytically ! ! A64 A(6,11,9) 127.3375 calculate D2E/DX2 analytically ! ! A65 A(6,11,13) 82.2468 calculate D2E/DX2 analytically ! ! A66 A(6,11,14) 87.0906 calculate D2E/DX2 analytically ! ! A67 A(9,11,13) 118.8754 calculate D2E/DX2 analytically ! ! A68 A(9,11,14) 118.999 calculate D2E/DX2 analytically ! ! A69 A(13,11,14) 113.8203 calculate D2E/DX2 analytically ! ! A70 A(1,12,7) 49.2425 calculate D2E/DX2 analytically ! ! A71 A(1,12,8) 48.7969 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 83.7789 calculate D2E/DX2 analytically ! ! A73 A(1,12,16) 131.0774 calculate D2E/DX2 analytically ! ! A74 A(7,12,8) 43.5963 calculate D2E/DX2 analytically ! ! A75 A(7,12,15) 122.6621 calculate D2E/DX2 analytically ! ! A76 A(7,12,16) 85.5305 calculate D2E/DX2 analytically ! ! A77 A(8,12,9) 127.3412 calculate D2E/DX2 analytically ! ! A78 A(8,12,15) 82.238 calculate D2E/DX2 analytically ! ! A79 A(8,12,16) 87.0963 calculate D2E/DX2 analytically ! ! A80 A(9,12,15) 118.8766 calculate D2E/DX2 analytically ! ! A81 A(9,12,16) 118.9974 calculate D2E/DX2 analytically ! ! A82 A(15,12,16) 113.82 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.5801 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.1865 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.8959 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,14) -92.3227 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) -35.8375 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,6) 177.7689 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,9) 43.6865 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,14) 67.2597 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,5) -79.523 calculate D2E/DX2 analytically ! ! D10 D(12,1,3,6) 134.0834 calculate D2E/DX2 analytically ! ! D11 D(12,1,3,9) 0.0009 calculate D2E/DX2 analytically ! ! D12 D(12,1,3,14) 23.5742 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,5) -99.8991 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,6) 113.7073 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) -20.3752 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,14) 3.1981 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) -164.5738 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -18.1811 calculate D2E/DX2 analytically ! ! D19 D(2,1,4,9) 115.8965 calculate D2E/DX2 analytically ! ! D20 D(2,1,4,16) 92.3376 calculate D2E/DX2 analytically ! ! D21 D(3,1,4,7) 35.8441 calculate D2E/DX2 analytically ! ! D22 D(3,1,4,8) -177.7632 calculate D2E/DX2 analytically ! ! D23 D(3,1,4,9) -43.6856 calculate D2E/DX2 analytically ! ! D24 D(3,1,4,16) -67.2445 calculate D2E/DX2 analytically ! ! D25 D(11,1,4,7) 79.5348 calculate D2E/DX2 analytically ! ! D26 D(11,1,4,8) -134.0725 calculate D2E/DX2 analytically ! ! D27 D(11,1,4,9) 0.0051 calculate D2E/DX2 analytically ! ! D28 D(11,1,4,16) -23.5539 calculate D2E/DX2 analytically ! ! D29 D(13,1,4,7) 99.9143 calculate D2E/DX2 analytically ! ! D30 D(13,1,4,8) -113.693 calculate D2E/DX2 analytically ! ! D31 D(13,1,4,9) 20.3846 calculate D2E/DX2 analytically ! ! D32 D(13,1,4,16) -3.1744 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,5) 141.1197 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,6) 82.1955 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) -122.8076 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,14) 113.6916 calculate D2E/DX2 analytically ! ! D37 D(4,1,11,5) -96.0824 calculate D2E/DX2 analytically ! ! D38 D(4,1,11,6) -155.0067 calculate D2E/DX2 analytically ! ! D39 D(4,1,11,9) -0.0098 calculate D2E/DX2 analytically ! ! D40 D(4,1,11,14) -123.5105 calculate D2E/DX2 analytically ! ! D41 D(12,1,11,5) -118.6533 calculate D2E/DX2 analytically ! ! D42 D(12,1,11,6) -177.5776 calculate D2E/DX2 analytically ! ! D43 D(12,1,11,9) -22.5807 calculate D2E/DX2 analytically ! ! D44 D(12,1,11,14) -146.0814 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,5) -144.9411 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,6) 156.1346 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) -48.8684 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,14) -172.3692 calculate D2E/DX2 analytically ! ! D49 D(2,1,12,7) -141.1173 calculate D2E/DX2 analytically ! ! D50 D(2,1,12,8) -82.1915 calculate D2E/DX2 analytically ! ! D51 D(2,1,12,9) 122.7955 calculate D2E/DX2 analytically ! ! D52 D(2,1,12,16) -113.7089 calculate D2E/DX2 analytically ! ! D53 D(3,1,12,7) 96.0854 calculate D2E/DX2 analytically ! ! D54 D(3,1,12,8) 155.0112 calculate D2E/DX2 analytically ! ! D55 D(3,1,12,9) -0.0018 calculate D2E/DX2 analytically ! ! D56 D(3,1,12,16) 123.4938 calculate D2E/DX2 analytically ! ! D57 D(11,1,12,7) 118.6679 calculate D2E/DX2 analytically ! ! D58 D(11,1,12,8) 177.5938 calculate D2E/DX2 analytically ! ! D59 D(11,1,12,9) 22.5807 calculate D2E/DX2 analytically ! ! D60 D(11,1,12,16) 146.0764 calculate D2E/DX2 analytically ! ! D61 D(13,1,12,7) 144.957 calculate D2E/DX2 analytically ! ! D62 D(13,1,12,8) -156.1172 calculate D2E/DX2 analytically ! ! D63 D(13,1,12,9) 48.8698 calculate D2E/DX2 analytically ! ! D64 D(13,1,12,16) 172.3654 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,4) -22.5761 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) -48.8657 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.7853 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,12) -0.0018 calculate D2E/DX2 analytically ! ! D69 D(6,3,9,4) -146.0915 calculate D2E/DX2 analytically ! ! D70 D(6,3,9,7) -172.3811 calculate D2E/DX2 analytically ! ! D71 D(6,3,9,10) 113.6993 calculate D2E/DX2 analytically ! ! D72 D(6,3,9,12) -123.5172 calculate D2E/DX2 analytically ! ! D73 D(13,3,9,4) -118.6574 calculate D2E/DX2 analytically ! ! D74 D(13,3,9,7) -144.947 calculate D2E/DX2 analytically ! ! D75 D(13,3,9,10) 141.1334 calculate D2E/DX2 analytically ! ! D76 D(13,3,9,12) -96.0831 calculate D2E/DX2 analytically ! ! D77 D(14,3,9,4) -177.5829 calculate D2E/DX2 analytically ! ! D78 D(14,3,9,7) 156.1275 calculate D2E/DX2 analytically ! ! D79 D(14,3,9,10) 82.2079 calculate D2E/DX2 analytically ! ! D80 D(14,3,9,12) -155.0086 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) 116.2713 calculate D2E/DX2 analytically ! ! D82 D(1,4,9,3) 22.5761 calculate D2E/DX2 analytically ! ! D83 D(1,4,9,5) 48.8668 calculate D2E/DX2 analytically ! ! D84 D(1,4,9,10) 122.7737 calculate D2E/DX2 analytically ! ! D85 D(1,4,9,11) -0.0098 calculate D2E/DX2 analytically ! ! D86 D(8,4,9,3) 146.0876 calculate D2E/DX2 analytically ! ! D87 D(8,4,9,5) 172.3782 calculate D2E/DX2 analytically ! ! D88 D(8,4,9,10) -113.7149 calculate D2E/DX2 analytically ! ! D89 D(8,4,9,11) 123.5017 calculate D2E/DX2 analytically ! ! D90 D(15,4,9,3) 118.6726 calculate D2E/DX2 analytically ! ! D91 D(15,4,9,5) 144.9632 calculate D2E/DX2 analytically ! ! D92 D(15,4,9,10) -141.1299 calculate D2E/DX2 analytically ! ! D93 D(15,4,9,11) 96.0867 calculate D2E/DX2 analytically ! ! D94 D(16,4,9,3) 177.5992 calculate D2E/DX2 analytically ! ! D95 D(16,4,9,5) -156.1102 calculate D2E/DX2 analytically ! ! D96 D(16,4,9,10) -82.2033 calculate D2E/DX2 analytically ! ! D97 D(16,4,9,11) 155.0133 calculate D2E/DX2 analytically ! ! D98 D(12,4,15,1) -116.258 calculate D2E/DX2 analytically ! ! D99 D(3,5,9,11) 51.7389 calculate D2E/DX2 analytically ! ! D100 D(4,7,9,12) -51.7498 calculate D2E/DX2 analytically ! ! D101 D(4,9,11,1) 0.0051 calculate D2E/DX2 analytically ! ! D102 D(4,9,11,6) 23.5815 calculate D2E/DX2 analytically ! ! D103 D(4,9,11,13) -79.5337 calculate D2E/DX2 analytically ! ! D104 D(4,9,11,14) 134.0587 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) -20.3734 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,6) 3.2031 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,13) -99.9121 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,14) 113.6803 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) -115.857 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,6) -92.2805 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,13) 164.6043 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,14) 18.1967 calculate D2E/DX2 analytically ! ! D113 D(12,9,11,1) 43.7023 calculate D2E/DX2 analytically ! ! D114 D(12,9,11,6) 67.2787 calculate D2E/DX2 analytically ! ! D115 D(12,9,11,13) -35.8364 calculate D2E/DX2 analytically ! ! D116 D(12,9,11,14) 177.756 calculate D2E/DX2 analytically ! ! D117 D(3,9,12,1) 0.0009 calculate D2E/DX2 analytically ! ! D118 D(3,9,12,8) -23.5615 calculate D2E/DX2 analytically ! ! D119 D(3,9,12,15) 79.5448 calculate D2E/DX2 analytically ! ! D120 D(3,9,12,16) -134.0491 calculate D2E/DX2 analytically ! ! D121 D(5,9,12,1) 20.3826 calculate D2E/DX2 analytically ! ! D122 D(5,9,12,8) -3.1798 calculate D2E/DX2 analytically ! ! D123 D(5,9,12,15) 99.9264 calculate D2E/DX2 analytically ! ! D124 D(5,9,12,16) -113.6675 calculate D2E/DX2 analytically ! ! D125 D(10,9,12,1) 115.8578 calculate D2E/DX2 analytically ! ! D126 D(10,9,12,8) 92.2954 calculate D2E/DX2 analytically ! ! D127 D(10,9,12,15) -164.5983 calculate D2E/DX2 analytically ! ! D128 D(10,9,12,16) -18.1922 calculate D2E/DX2 analytically ! ! D129 D(11,9,12,1) -43.7013 calculate D2E/DX2 analytically ! ! D130 D(11,9,12,8) -67.2637 calculate D2E/DX2 analytically ! ! D131 D(11,9,12,15) 35.8425 calculate D2E/DX2 analytically ! ! D132 D(11,9,12,16) -177.7513 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 1.406316 -0.000482 -0.308018 2 1 0 1.775489 -0.000712 -1.318570 3 6 0 0.981704 -1.206530 0.235471 4 6 0 0.982511 1.205953 0.235252 5 1 0 0.849976 -1.278424 1.299166 6 1 0 1.295671 -2.126159 -0.226545 7 1 0 0.850935 1.278158 1.298943 8 1 0 1.297024 2.125281 -0.226993 9 6 0 -1.406175 0.000459 0.307928 10 1 0 -1.774692 0.000548 1.318728 11 6 0 -0.982540 -1.205925 -0.235542 12 6 0 -0.981781 1.206598 -0.235499 13 1 0 -0.851155 -1.277997 -1.299255 14 1 0 -1.296821 -2.125289 0.226779 15 1 0 -0.850439 1.278676 -1.299218 16 1 0 -1.295438 2.126127 0.226921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389327 2.121117 0.000000 4 C 1.389329 2.121136 2.412483 0.000000 5 H 2.127367 3.056414 1.074229 2.705847 0.000000 6 H 2.130113 2.437267 1.075988 3.378505 1.801414 7 H 2.127367 3.056417 2.705873 1.074228 2.556582 8 H 2.130111 2.437276 3.378500 1.075989 3.756890 9 C 2.879148 3.573302 2.676572 2.676625 2.776385 10 H 3.572830 4.422570 3.198156 3.198295 2.919766 11 C 2.676748 3.198783 2.019928 3.146463 2.391380 12 C 2.676809 3.198934 3.146470 2.019913 3.447588 13 H 2.776827 2.920802 2.391623 3.447760 3.105743 14 H 3.479621 4.042403 2.456801 4.036409 2.544785 15 H 2.776989 2.921080 3.447937 2.391567 4.022657 16 H 3.479669 4.042595 4.036341 2.456794 4.164550 6 7 8 9 10 6 H 0.000000 7 H 3.756897 0.000000 8 H 4.251439 1.801415 0.000000 9 C 3.479675 2.776540 3.479698 0.000000 10 H 4.042014 2.920033 4.042175 1.075882 0.000000 11 C 2.457063 3.447745 4.036511 1.389312 2.121046 12 C 4.036600 2.391335 2.457031 1.389315 2.121058 13 H 2.545378 4.022645 4.164939 2.127330 3.056376 14 H 2.631828 4.164834 5.000129 2.130105 2.437190 15 H 4.165251 3.105659 2.545192 2.127346 3.056386 16 H 5.000141 2.544641 2.631900 2.130091 2.437173 11 12 13 14 15 11 C 0.000000 12 C 2.412524 0.000000 13 H 1.074217 2.705892 0.000000 14 H 1.075985 3.378524 1.801473 0.000000 15 H 2.705939 1.074218 2.556673 3.756981 0.000000 16 H 3.378513 1.075986 3.756948 4.251416 1.801471 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 1.412657 0.000046 -0.277345 2 1 0 1.803692 -0.000007 -1.279641 3 6 0 0.976795 -1.206184 0.256756 4 6 0 0.976697 1.206300 0.256627 5 1 0 0.822022 -1.278168 1.317336 6 1 0 1.301071 -2.125676 -0.198359 7 1 0 0.822021 1.278415 1.317212 8 1 0 1.300829 2.125764 -0.198650 9 6 0 -1.412549 -0.000097 0.277367 10 1 0 -1.802934 -0.000185 1.279924 11 6 0 -0.976755 -1.206300 -0.256810 12 6 0 -0.976907 1.206223 -0.256678 13 1 0 -0.822269 -1.278281 -1.317420 14 1 0 -1.300656 -2.125800 0.198549 15 1 0 -0.822519 1.278391 -1.317291 16 1 0 -1.300880 2.125616 0.198848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904697 4.0347760 2.4718473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7682756692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: F:\ines\computational labs\module 3\cope rearangement\reactants and products\chairtsoptmodredundantopt.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=4687201. SCF Done: E(RHF) = -231.619321978 A.U. after 1 cycles Convg = 0.9023D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.67D-12 6.93D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-13 1.60D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-14 4.45D-08. Inverted reduced A of dimension 31 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62730 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95875 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303531 0.407689 0.438452 0.438451 -0.049700 -0.044478 2 H 0.407689 0.468912 -0.042435 -0.042432 0.002276 -0.002381 3 C 0.438452 -0.042435 5.373452 -0.112803 0.397051 0.387648 4 C 0.438451 -0.042432 -0.112803 5.373448 0.000552 0.003386 5 H -0.049700 0.002276 0.397051 0.000552 0.474434 -0.024081 6 H -0.044478 -0.002381 0.387648 0.003386 -0.024081 0.471740 7 H -0.049699 0.002276 0.000551 0.397052 0.001854 -0.000042 8 H -0.044479 -0.002382 0.003386 0.387647 -0.000042 -0.000062 9 C -0.052678 0.000011 -0.055867 -0.055861 -0.006393 0.001084 10 H 0.000011 0.000004 0.000218 0.000219 0.000402 -0.000017 11 C -0.055836 0.000218 0.093270 -0.018449 -0.021063 -0.010552 12 C -0.055828 0.000219 -0.018448 0.093271 0.000462 0.000187 13 H -0.006381 0.000401 -0.021038 0.000462 0.000964 -0.000566 14 H 0.001084 -0.000016 -0.010568 0.000187 -0.000567 -0.000291 15 H -0.006379 0.000400 0.000461 -0.021041 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010568 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044479 -0.052678 0.000011 -0.055836 -0.055828 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 0.000219 3 C 0.000551 0.003386 -0.055867 0.000218 0.093270 -0.018448 4 C 0.397052 0.387647 -0.055861 0.000219 -0.018449 0.093271 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021063 0.000462 6 H -0.000042 -0.000062 0.001084 -0.000017 -0.010552 0.000187 7 H 0.474432 -0.024081 -0.006392 0.000402 0.000461 -0.021065 8 H -0.024081 0.471747 0.001084 -0.000017 0.000187 -0.010553 9 C -0.006392 0.001084 5.303582 0.407689 0.438454 0.438453 10 H 0.000402 -0.000017 0.407689 0.468964 -0.042451 -0.042449 11 C 0.000461 0.000187 0.438454 -0.042451 5.373453 -0.112794 12 C -0.021065 -0.010553 0.438453 -0.042449 -0.112794 5.373446 13 H -0.000005 -0.000011 -0.049701 0.002277 0.397042 0.000550 14 H -0.000011 0.000000 -0.044481 -0.002382 0.387649 0.003386 15 H 0.000964 -0.000567 -0.049697 0.002277 0.000550 0.397042 16 H -0.000568 -0.000291 -0.044484 -0.002382 0.003386 0.387649 13 14 15 16 1 C -0.006381 0.001084 -0.006379 0.001084 2 H 0.000401 -0.000016 0.000400 -0.000016 3 C -0.021038 -0.010568 0.000461 0.000187 4 C 0.000462 0.000187 -0.021041 -0.010568 5 H 0.000964 -0.000567 -0.000005 -0.000011 6 H -0.000566 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000964 -0.000568 8 H -0.000011 0.000000 -0.000567 -0.000291 9 C -0.049701 -0.044481 -0.049697 -0.044484 10 H 0.002277 -0.002382 0.002277 -0.002382 11 C 0.397042 0.387649 0.000550 0.003386 12 C 0.000550 0.003386 0.397042 0.387649 13 H 0.474396 -0.024070 0.001855 -0.000042 14 H -0.024070 0.471726 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474394 -0.024071 16 H -0.000042 -0.000062 -0.024071 0.471736 Mulliken atomic charges: 1 1 C -0.224845 2 H 0.207257 3 C -0.433519 4 C -0.433523 5 H 0.223866 6 H 0.218436 7 H 0.223869 8 H 0.218433 9 C -0.224802 10 H 0.207231 11 C -0.433525 12 C -0.433528 13 H 0.223866 14 H 0.218459 15 H 0.223869 16 H 0.218454 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017587 3 C 0.008784 4 C 0.008779 9 C -0.017570 11 C 0.008800 12 C 0.008795 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212605 2 H 0.027455 3 C 0.084234 4 C 0.084227 5 H -0.009732 6 H 0.018073 7 H -0.009729 8 H 0.018066 9 C -0.212652 10 H 0.027443 11 C 0.084225 12 C 0.084230 13 H -0.009704 14 H 0.018090 15 H -0.009701 16 H 0.018080 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185150 2 H 0.000000 3 C 0.092575 4 C 0.092564 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185209 10 H 0.000000 11 C 0.092611 12 C 0.092608 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3849 YY= -35.6399 ZZ= -36.8780 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3277 ZZ= 2.0896 XY= -0.0005 XZ= -2.0268 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0075 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0005 XXY= -0.0007 XXZ= -0.0044 XZZ= -0.0015 YZZ= 0.0004 YYZ= 0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6163 YYYY= -308.2509 ZZZZ= -86.4863 XXXY= -0.0035 XXXZ= -13.2154 YYYX= -0.0010 YYYZ= -0.0008 ZZZX= -2.6618 ZZZY= -0.0002 XXYY= -111.4661 XXZZ= -73.4691 YYZZ= -68.8283 XXYZ= -0.0002 YYXZ= -4.0317 ZZXY= -0.0001 N-N= 2.317682756692D+02 E-N=-1.001876838835D+03 KE= 2.312270878668D+02 Exact polarizability: 64.169 -0.001 70.930 -5.817 0.000 49.759 Approx polarizability: 63.903 0.000 69.178 -7.410 0.000 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0362 -4.8076 -4.5843 -0.0007 -0.0007 0.0005 Low frequencies --- 3.9654 209.4990 396.1973 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0362 209.4990 396.1973 Red. masses -- 9.8840 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9246 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8051 Depolar (P) -- 0.6773 0.6039 0.3858 Depolar (U) -- 0.8076 0.7530 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.15 0.01 0.01 6 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.15 -0.01 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2757 421.9489 496.9539 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3625 0.0000 Raman Activ -- 17.1883 0.0000 3.8584 Depolar (P) -- 0.7500 0.4293 0.5426 Depolar (U) -- 0.8571 0.6007 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1180 575.0020 876.0956 Red. masses -- 1.5773 2.6391 1.6019 Frc consts -- 0.2592 0.5141 0.7244 IR Inten -- 1.2860 0.0000 171.3083 Raman Activ -- 0.0000 36.2692 0.0649 Depolar (P) -- 0.7157 0.7496 0.7216 Depolar (U) -- 0.8343 0.8569 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.36 0.00 -0.19 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 6 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 10 11 12 A A A Frequencies -- 876.7341 905.2985 909.7341 Red. masses -- 1.3924 1.1817 1.1449 Frc consts -- 0.6306 0.5706 0.5583 IR Inten -- 1.1469 30.2607 0.0016 Raman Activ -- 9.7005 0.0000 0.7446 Depolar (P) -- 0.7211 0.7454 0.7500 Depolar (U) -- 0.8379 0.8541 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 5 1 -0.12 0.05 -0.03 -0.18 -0.03 -0.05 0.29 -0.20 0.07 6 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 7 1 -0.12 -0.05 -0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 8 1 0.28 0.02 0.15 0.42 -0.02 0.17 0.20 0.11 0.25 9 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 12 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 13 1 0.15 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 14 1 -0.33 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 15 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 -0.33 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2549 1086.9794 1097.1779 Red. masses -- 1.2975 1.9490 1.2746 Frc consts -- 0.7942 1.3567 0.9041 IR Inten -- 3.4366 0.0002 38.3501 Raman Activ -- 0.0000 36.7152 0.0002 Depolar (P) -- 0.2342 0.1279 0.0644 Depolar (U) -- 0.3796 0.2268 0.1211 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.25 0.08 0.05 14 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5446 1135.3531 1137.5816 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3764 2.7741 Raman Activ -- 3.5609 0.0000 0.0000 Depolar (P) -- 0.7500 0.0719 0.7499 Depolar (U) -- 0.8571 0.1342 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 4 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 5 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 6 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 12 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 14 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.05 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0456 1222.2282 1247.5825 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0194 12.6312 7.7082 Depolar (P) -- 0.6671 0.0871 0.7500 Depolar (U) -- 0.8003 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 5 1 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 1 0.40 0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 7 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 0.03 0.06 0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 13 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 15 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.3485 1367.9463 1391.4188 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6095 2.1348 IR Inten -- 6.2367 2.9542 0.0000 Raman Activ -- 0.0000 0.0000 23.9103 Depolar (P) -- 0.1464 0.7473 0.2114 Depolar (U) -- 0.2554 0.8554 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 7 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 13 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9898 1414.3143 1575.2526 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1675 4.8911 Raman Activ -- 26.1166 0.0000 0.0000 Depolar (P) -- 0.7500 0.7441 0.7493 Depolar (U) -- 0.8571 0.8533 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9654 1677.6856 1679.4058 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2014 11.5236 Raman Activ -- 18.2394 0.0000 0.0063 Depolar (P) -- 0.7500 0.7450 0.7461 Depolar (U) -- 0.8571 0.8539 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 5 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 6 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 13 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6452 1731.8988 3299.2288 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4448 6.8016 IR Inten -- 0.0041 0.0000 18.9684 Raman Activ -- 18.7634 3.2946 0.0046 Depolar (P) -- 0.7470 0.7500 0.4439 Depolar (U) -- 0.8552 0.8571 0.6149 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 6 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.32 0.16 7 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 14 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.11 -0.32 0.16 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.7807 3303.9724 3306.1570 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0020 0.0003 42.1585 Raman Activ -- 48.8112 146.6104 0.0013 Depolar (P) -- 0.7500 0.2775 0.6414 Depolar (U) -- 0.8571 0.4344 0.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 6 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 7 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 8 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 13 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.34 14 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.6733 3319.3224 3372.6040 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7389 0.0009 6.2032 Raman Activ -- 0.0171 322.4582 0.0082 Depolar (P) -- 0.0872 0.1389 0.7498 Depolar (U) -- 0.1604 0.2439 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 5 1 0.04 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.36 6 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 0.06 -0.03 -0.36 8 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 13 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 1 -0.02 -0.08 0.04 0.04 0.13 -0.06 0.10 0.29 -0.14 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.13 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.2057 3378.6152 3383.1106 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0047 0.0004 43.2880 Raman Activ -- 124.6604 93.1835 0.0127 Depolar (P) -- 0.6449 0.7500 0.6910 Depolar (U) -- 0.7842 0.8571 0.8172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 4 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 5 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 6 1 -0.10 0.29 0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 7 1 -0.06 0.03 0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 8 1 -0.10 -0.28 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 13 1 0.06 -0.03 -0.34 0.06 -0.03 -0.38 0.06 -0.03 -0.37 14 1 0.09 0.28 -0.13 0.10 0.28 -0.14 0.09 0.27 -0.13 15 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.37 16 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14957 447.29651 730.11842 X 0.99990 -0.00003 -0.01385 Y 0.00003 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03478 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.0 (Joules/Mol) 95.77437 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.04 603.24 607.09 715.00 (Kelvin) 759.84 827.30 1260.50 1261.42 1302.52 1308.90 1466.48 1563.92 1578.59 1593.51 1633.52 1636.72 1676.24 1758.51 1794.99 1823.43 1968.17 2001.94 2031.54 2034.88 2266.43 2310.62 2413.81 2416.29 2418.07 2491.81 4746.85 4747.64 4753.67 4756.82 4771.95 4775.76 4852.42 4860.48 4861.07 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810321D-57 -57.091343 -131.457675 Total V=0 0.129322D+14 13.111674 30.190744 Vib (Bot) 0.216143D-69 -69.665260 -160.410189 Vib (Bot) 1 0.948244D+00 -0.023080 -0.053144 Vib (Bot) 2 0.451116D+00 -0.345711 -0.796030 Vib (Bot) 3 0.419024D+00 -0.377761 -0.869827 Vib (Bot) 4 0.415518D+00 -0.381410 -0.878228 Vib (Bot) 5 0.331614D+00 -0.479367 -1.103783 Vib (Bot) 6 0.303359D+00 -0.518044 -1.192840 Vib (Bot) 7 0.266337D+00 -0.574569 -1.322993 Vib (V=0) 0.344950D+01 0.537757 1.238230 Vib (V=0) 1 0.157199D+01 0.196450 0.452344 Vib (V=0) 2 0.117343D+01 0.069457 0.159930 Vib (V=0) 3 0.115237D+01 0.061590 0.141817 Vib (V=0) 4 0.115012D+01 0.060743 0.139866 Vib (V=0) 5 0.109997D+01 0.041382 0.095286 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106651D+01 0.027966 0.064393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108120 11.761880 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178007 -0.000000766 -0.000080940 2 1 0.000082124 0.000001508 0.000035796 3 6 0.000046679 0.000031065 0.000072987 4 6 0.000043624 -0.000029495 0.000074784 5 1 0.000056243 0.000007614 0.000020511 6 1 -0.000031449 -0.000012283 -0.000013605 7 1 0.000056714 -0.000008165 0.000021895 8 1 -0.000029180 0.000011725 -0.000011308 9 6 0.000167909 -0.000001728 0.000110133 10 1 -0.000099825 0.000001037 -0.000042063 11 6 -0.000027688 0.000037196 -0.000065711 12 6 -0.000025333 -0.000035445 -0.000067798 13 1 -0.000047757 -0.000001614 -0.000028122 14 1 0.000017701 -0.000012234 0.000001758 15 1 -0.000049570 -0.000001121 -0.000028150 16 1 0.000017817 0.000012706 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178007 RMS 0.000055008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026238 RMS 0.000007982 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19811 0.23521 Eigenvalues --- 0.23616 0.25288 0.26365 0.26504 0.26732 Eigenvalues --- 0.28235 0.29834 0.31413 0.31582 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R17 R11 R25 R22 R19 1 -0.30514 0.30514 -0.20042 0.20041 -0.19960 R13 R21 R24 R12 R18 1 0.19958 0.12185 -0.12184 0.11946 -0.11945 Angle between quadratic step and forces= 32.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027590 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R3 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R4 5.05832 -0.00002 0.00000 0.00002 0.00002 5.05834 R5 5.05844 -0.00002 0.00000 -0.00009 -0.00009 5.05834 R6 5.24744 0.00000 0.00000 0.00009 0.00009 5.24753 R7 5.24775 0.00000 0.00000 -0.00022 -0.00022 5.24753 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R10 5.05799 -0.00001 0.00000 0.00035 0.00035 5.05834 R11 3.81711 0.00001 0.00000 0.00095 0.00095 3.81806 R12 4.51951 0.00003 0.00000 0.00119 0.00119 4.52070 R13 4.64268 0.00000 0.00000 0.00063 0.00063 4.64331 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R15 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R16 5.05809 -0.00001 0.00000 0.00026 0.00026 5.05834 R17 3.81708 0.00001 0.00000 0.00098 0.00098 3.81806 R18 4.51941 0.00003 0.00000 0.00129 0.00129 4.52070 R19 4.64267 0.00000 0.00000 0.00064 0.00064 4.64331 R20 5.24661 0.00000 0.00000 0.00092 0.00092 5.24753 R21 4.51905 0.00003 0.00000 0.00164 0.00164 4.52070 R22 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R23 5.24690 0.00000 0.00000 0.00063 0.00063 5.24753 R24 4.51897 0.00003 0.00000 0.00173 0.00173 4.52070 R25 4.64312 0.00000 0.00000 0.00019 0.00019 4.64331 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R28 2.62542 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R29 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R30 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06249 0.00000 0.00000 0.00034 0.00033 2.06283 A2 2.06252 0.00000 0.00000 0.00031 0.00031 2.06283 A3 1.90876 0.00001 0.00000 0.00086 0.00086 1.90962 A4 1.90887 0.00001 0.00000 0.00075 0.00075 1.90962 A5 1.51433 0.00001 0.00000 0.00087 0.00087 1.51520 A6 1.51446 0.00001 0.00000 0.00074 0.00074 1.51520 A7 2.10321 0.00000 0.00000 -0.00006 -0.00006 2.10314 A8 1.67920 0.00000 0.00000 0.00023 0.00023 1.67943 A9 1.86619 0.00000 0.00000 0.00021 0.00021 1.86640 A10 1.67924 0.00000 0.00000 0.00019 0.00019 1.67943 A11 1.86617 0.00000 0.00000 0.00024 0.00024 1.86640 A12 0.93496 0.00000 0.00000 -0.00007 -0.00007 0.93489 A13 1.03775 0.00000 0.00000 -0.00015 -0.00015 1.03761 A14 1.03776 0.00000 0.00000 -0.00015 -0.00015 1.03761 A15 0.95677 -0.00001 0.00000 -0.00026 -0.00026 0.95651 A16 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A17 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A18 1.46238 0.00000 0.00000 -0.00022 -0.00022 1.46216 A19 2.22269 0.00000 0.00000 -0.00042 -0.00042 2.22228 A20 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A21 2.14057 0.00001 0.00000 0.00035 0.00035 2.14092 A22 1.43513 0.00001 0.00000 0.00056 0.00056 1.43568 A23 2.28811 -0.00001 0.00000 -0.00048 -0.00048 2.28763 A24 1.49326 0.00000 0.00000 -0.00028 -0.00028 1.49297 A25 1.52025 -0.00001 0.00000 -0.00045 -0.00045 1.51981 A26 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A27 0.85175 0.00000 0.00000 -0.00006 -0.00006 0.85169 A28 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A29 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A30 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A31 1.46234 0.00000 0.00000 -0.00018 -0.00018 1.46216 A32 2.22276 0.00000 0.00000 -0.00048 -0.00048 2.22228 A33 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A34 2.14053 0.00001 0.00000 0.00039 0.00039 2.14092 A35 1.43499 0.00001 0.00000 0.00069 0.00069 1.43568 A36 2.28806 -0.00001 0.00000 -0.00043 -0.00043 2.28763 A37 1.49312 0.00000 0.00000 -0.00015 -0.00015 1.49297 A38 1.52033 -0.00001 0.00000 -0.00052 -0.00052 1.51981 A39 0.85945 0.00000 0.00000 -0.00014 -0.00014 0.85930 A40 0.85173 0.00000 0.00000 -0.00004 -0.00004 0.85169 A41 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A42 0.93501 0.00000 0.00000 -0.00012 -0.00012 0.93489 A43 1.03786 -0.00001 0.00000 -0.00025 -0.00025 1.03761 A44 1.90821 0.00001 0.00000 0.00141 0.00141 1.90962 A45 1.67939 0.00000 0.00000 0.00005 0.00004 1.67943 A46 1.03787 -0.00001 0.00000 -0.00026 -0.00026 1.03761 A47 1.90832 0.00001 0.00000 0.00130 0.00130 1.90962 A48 1.67934 0.00000 0.00000 0.00009 0.00009 1.67943 A49 0.95690 -0.00001 0.00000 -0.00039 -0.00039 0.95651 A50 1.51372 0.00001 0.00000 0.00148 0.00148 1.51520 A51 1.86640 0.00000 0.00000 0.00001 0.00001 1.86640 A52 1.51384 0.00001 0.00000 0.00136 0.00136 1.51520 A53 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A54 2.06239 0.00001 0.00000 0.00044 0.00044 2.06283 A55 2.06241 0.00001 0.00000 0.00042 0.00042 2.06283 A56 2.10330 0.00000 0.00000 -0.00016 -0.00016 2.10314 A57 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A58 0.85168 0.00000 0.00000 0.00001 0.00001 0.85169 A59 1.46226 0.00000 0.00000 -0.00010 -0.00010 1.46216 A60 2.28775 0.00000 0.00000 -0.00012 -0.00012 2.28763 A61 0.76089 0.00000 0.00000 -0.00011 -0.00011 0.76077 A62 2.14092 0.00001 0.00000 0.00000 0.00000 2.14092 A63 1.49289 0.00000 0.00000 0.00008 0.00008 1.49297 A64 2.22246 0.00000 0.00000 -0.00018 -0.00018 2.22228 A65 1.43548 0.00001 0.00000 0.00021 0.00021 1.43568 A66 1.52002 -0.00001 0.00000 -0.00021 -0.00021 1.51981 A67 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A68 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707 A69 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A70 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A71 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A72 1.46222 0.00000 0.00000 -0.00006 -0.00006 1.46216 A73 2.28773 0.00000 0.00000 -0.00010 -0.00010 2.28763 A74 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A75 2.14086 0.00001 0.00000 0.00006 0.00006 2.14092 A76 1.49279 0.00000 0.00000 0.00019 0.00019 1.49297 A77 2.22252 0.00000 0.00000 -0.00025 -0.00025 2.22228 A78 1.43532 0.00001 0.00000 0.00036 0.00036 1.43568 A79 1.52012 -0.00001 0.00000 -0.00031 -0.00031 1.51981 A80 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A81 2.07690 0.00000 0.00000 0.00018 0.00018 2.07707 A82 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 2.87246 -0.00002 0.00000 -0.00143 -0.00143 2.87104 D2 0.31741 -0.00002 0.00000 -0.00185 -0.00185 0.31557 D3 -2.02277 -0.00001 0.00000 -0.00119 -0.00119 -2.02396 D4 -1.61134 -0.00001 0.00000 -0.00097 -0.00097 -1.61230 D5 -0.62548 0.00000 0.00000 0.00045 0.00045 -0.62503 D6 3.10265 0.00000 0.00000 0.00003 0.00003 3.10268 D7 0.76247 0.00001 0.00000 0.00069 0.00069 0.76316 D8 1.17390 0.00001 0.00000 0.00091 0.00091 1.17482 D9 -1.38794 -0.00001 0.00000 -0.00025 -0.00025 -1.38819 D10 2.34020 -0.00001 0.00000 -0.00067 -0.00067 2.33952 D11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D12 0.41145 0.00000 0.00000 0.00021 0.00021 0.41166 D13 -1.74357 -0.00001 0.00000 -0.00031 -0.00031 -1.74388 D14 1.98457 -0.00001 0.00000 -0.00073 -0.00073 1.98384 D15 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 12:13:06 2011.