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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- MS_chair_ts_guess_OPT_FREQ -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.38785 1.7605 -3.19106 C -0.07147 0.60879 -2.47086 C -0.7098 -0.59631 -2.76666 H 0.10181 2.68453 -2.96456 H 0.68071 0.65028 -1.66973 H -0.46719 -1.47993 -2.21415 H -1.44186 -0.63675 -3.54597 H -1.12024 1.72004 -3.97008 C 1.23416 -0.98441 -3.72082 C 0.89501 0.19077 -4.40257 C 1.57328 1.37474 -4.11038 H 0.67822 -1.88519 -3.92729 H 0.12147 0.17887 -5.1841 H 1.34086 2.27084 -4.64692 H 2.32579 1.38649 -3.34979 H 1.95023 -0.96524 -2.94222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3617 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5948 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.317 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3954 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.4094 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.2001 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.4454 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.6691 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.6052 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R16 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R17 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.423 calculate D2E/DX2 analytically ! ! R19 R(3,12) 2.2215 calculate D2E/DX2 analytically ! ! R20 R(3,13) 2.6713 calculate D2E/DX2 analytically ! ! R21 R(3,16) 2.6912 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.279 calculate D2E/DX2 analytically ! ! R23 R(5,9) 2.6806 calculate D2E/DX2 analytically ! ! R24 R(5,11) 2.6978 calculate D2E/DX2 analytically ! ! R25 R(6,9) 2.326 calculate D2E/DX2 analytically ! ! R26 R(7,9) 2.7042 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.6229 calculate D2E/DX2 analytically ! ! R28 R(8,10) 2.5665 calculate D2E/DX2 analytically ! ! R29 R(8,11) 2.7192 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.4003 calculate D2E/DX2 analytically ! ! R31 R(9,12) 1.0785 calculate D2E/DX2 analytically ! ! R32 R(9,16) 1.058 calculate D2E/DX2 analytically ! ! R33 R(10,11) 1.3954 calculate D2E/DX2 analytically ! ! R34 R(10,13) 1.0997 calculate D2E/DX2 analytically ! ! R35 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R36 R(11,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 81.3016 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 109.7002 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 120.0 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 115.7217 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 126.8082 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 66.5066 calculate D2E/DX2 analytically ! ! A9 A(8,1,13) 63.3907 calculate D2E/DX2 analytically ! ! A10 A(8,1,14) 93.5285 calculate D2E/DX2 analytically ! ! A11 A(10,1,14) 54.4642 calculate D2E/DX2 analytically ! ! A12 A(11,1,13) 52.9285 calculate D2E/DX2 analytically ! ! A13 A(13,1,14) 60.3428 calculate D2E/DX2 analytically ! ! A14 A(1,2,3) 119.9942 calculate D2E/DX2 analytically ! ! A15 A(1,2,5) 120.0128 calculate D2E/DX2 analytically ! ! A16 A(1,2,9) 113.6447 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 78.0588 calculate D2E/DX2 analytically ! ! A18 A(1,2,16) 125.5581 calculate D2E/DX2 analytically ! ! A19 A(3,2,5) 119.993 calculate D2E/DX2 analytically ! ! A20 A(3,2,11) 115.8521 calculate D2E/DX2 analytically ! ! A21 A(3,2,15) 126.3469 calculate D2E/DX2 analytically ! ! A22 A(5,2,10) 110.2635 calculate D2E/DX2 analytically ! ! A23 A(5,2,15) 67.3298 calculate D2E/DX2 analytically ! ! A24 A(5,2,16) 67.9017 calculate D2E/DX2 analytically ! ! A25 A(9,2,11) 59.6573 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 62.299 calculate D2E/DX2 analytically ! ! A27 A(10,2,15) 51.0738 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 52.0797 calculate D2E/DX2 analytically ! ! A29 A(11,2,16) 62.9985 calculate D2E/DX2 analytically ! ! A30 A(15,2,16) 54.5125 calculate D2E/DX2 analytically ! ! A31 A(2,3,6) 120.0 calculate D2E/DX2 analytically ! ! A32 A(2,3,7) 120.0 calculate D2E/DX2 analytically ! ! A33 A(2,3,12) 109.0258 calculate D2E/DX2 analytically ! ! A34 A(2,3,13) 78.3973 calculate D2E/DX2 analytically ! ! A35 A(6,3,7) 120.0 calculate D2E/DX2 analytically ! ! A36 A(6,3,10) 117.8202 calculate D2E/DX2 analytically ! ! A37 A(6,3,12) 69.4502 calculate D2E/DX2 analytically ! ! A38 A(6,3,13) 129.5216 calculate D2E/DX2 analytically ! ! A39 A(6,3,16) 72.3241 calculate D2E/DX2 analytically ! ! A40 A(7,3,12) 91.4341 calculate D2E/DX2 analytically ! ! A41 A(7,3,13) 64.1991 calculate D2E/DX2 analytically ! ! A42 A(7,3,16) 128.5759 calculate D2E/DX2 analytically ! ! A43 A(9,3,13) 51.9561 calculate D2E/DX2 analytically ! ! A44 A(10,3,12) 54.6826 calculate D2E/DX2 analytically ! ! A45 A(10,3,16) 49.1449 calculate D2E/DX2 analytically ! ! A46 A(12,3,13) 60.074 calculate D2E/DX2 analytically ! ! A47 A(12,3,16) 43.013 calculate D2E/DX2 analytically ! ! A48 A(13,3,16) 70.9235 calculate D2E/DX2 analytically ! ! A49 A(9,5,11) 53.3608 calculate D2E/DX2 analytically ! ! A50 A(2,9,6) 53.7337 calculate D2E/DX2 analytically ! ! A51 A(2,9,7) 49.0958 calculate D2E/DX2 analytically ! ! A52 A(2,9,12) 111.8558 calculate D2E/DX2 analytically ! ! A53 A(3,9,5) 51.5465 calculate D2E/DX2 analytically ! ! A54 A(5,9,6) 58.8855 calculate D2E/DX2 analytically ! ! A55 A(5,9,7) 70.598 calculate D2E/DX2 analytically ! ! A56 A(5,9,10) 79.09 calculate D2E/DX2 analytically ! ! A57 A(5,9,12) 123.3264 calculate D2E/DX2 analytically ! ! A58 A(5,9,16) 64.2521 calculate D2E/DX2 analytically ! ! A59 A(6,9,7) 42.4103 calculate D2E/DX2 analytically ! ! A60 A(6,9,10) 108.4814 calculate D2E/DX2 analytically ! ! A61 A(6,9,12) 64.4703 calculate D2E/DX2 analytically ! ! A62 A(6,9,16) 91.2736 calculate D2E/DX2 analytically ! ! A63 A(7,9,12) 67.0229 calculate D2E/DX2 analytically ! ! A64 A(7,9,16) 128.3064 calculate D2E/DX2 analytically ! ! A65 A(10,9,12) 118.8749 calculate D2E/DX2 analytically ! ! A66 A(10,9,16) 120.4645 calculate D2E/DX2 analytically ! ! A67 A(12,9,16) 120.3262 calculate D2E/DX2 analytically ! ! A68 A(1,10,3) 60.646 calculate D2E/DX2 analytically ! ! A69 A(1,10,7) 63.7815 calculate D2E/DX2 analytically ! ! A70 A(1,10,9) 116.0797 calculate D2E/DX2 analytically ! ! A71 A(2,10,7) 51.8157 calculate D2E/DX2 analytically ! ! A72 A(2,10,8) 52.6912 calculate D2E/DX2 analytically ! ! A73 A(2,10,13) 108.4847 calculate D2E/DX2 analytically ! ! A74 A(3,10,8) 63.8789 calculate D2E/DX2 analytically ! ! A75 A(3,10,11) 117.14 calculate D2E/DX2 analytically ! ! A76 A(7,10,8) 55.4846 calculate D2E/DX2 analytically ! ! A77 A(7,10,11) 129.2253 calculate D2E/DX2 analytically ! ! A78 A(7,10,13) 66.5452 calculate D2E/DX2 analytically ! ! A79 A(8,10,9) 127.4595 calculate D2E/DX2 analytically ! ! A80 A(8,10,13) 64.7779 calculate D2E/DX2 analytically ! ! A81 A(9,10,11) 119.4981 calculate D2E/DX2 analytically ! ! A82 A(9,10,13) 120.4839 calculate D2E/DX2 analytically ! ! A83 A(11,10,13) 119.993 calculate D2E/DX2 analytically ! ! A84 A(1,11,5) 51.2534 calculate D2E/DX2 analytically ! ! A85 A(1,11,15) 109.1448 calculate D2E/DX2 analytically ! ! A86 A(2,11,4) 53.7471 calculate D2E/DX2 analytically ! ! A87 A(2,11,8) 48.6191 calculate D2E/DX2 analytically ! ! A88 A(2,11,14) 116.8988 calculate D2E/DX2 analytically ! ! A89 A(4,11,5) 59.0603 calculate D2E/DX2 analytically ! ! A90 A(4,11,8) 42.3957 calculate D2E/DX2 analytically ! ! A91 A(4,11,10) 106.205 calculate D2E/DX2 analytically ! ! A92 A(4,11,14) 68.3176 calculate D2E/DX2 analytically ! ! A93 A(4,11,15) 95.1858 calculate D2E/DX2 analytically ! ! A94 A(5,11,8) 70.1048 calculate D2E/DX2 analytically ! ! A95 A(5,11,10) 78.5082 calculate D2E/DX2 analytically ! ! A96 A(5,11,14) 127.3489 calculate D2E/DX2 analytically ! ! A97 A(5,11,15) 65.956 calculate D2E/DX2 analytically ! ! A98 A(8,11,14) 72.8041 calculate D2E/DX2 analytically ! ! A99 A(8,11,15) 131.1909 calculate D2E/DX2 analytically ! ! A100 A(10,11,14) 120.0 calculate D2E/DX2 analytically ! ! A101 A(10,11,15) 120.0 calculate D2E/DX2 analytically ! ! A102 A(14,11,15) 120.0 calculate D2E/DX2 analytically ! ! A103 A(1,13,3) 54.5996 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -179.9777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) 0.041 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -107.0293 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -54.711 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,16) -83.0025 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) 0.0223 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) -179.959 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 72.9707 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,15) 125.289 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,16) 96.9975 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,3) -52.2765 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,5) 127.7422 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,9) 20.6719 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,15) 72.9902 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,16) 44.6988 calculate D2E/DX2 analytically ! ! D16 D(14,1,2,3) -106.3697 calculate D2E/DX2 analytically ! ! D17 D(14,1,2,5) 73.649 calculate D2E/DX2 analytically ! ! D18 D(14,1,2,9) -33.4213 calculate D2E/DX2 analytically ! ! D19 D(14,1,2,15) 18.897 calculate D2E/DX2 analytically ! ! D20 D(14,1,2,16) -9.3944 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,3) 146.3204 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,7) 173.3542 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,9) 113.2989 calculate D2E/DX2 analytically ! ! D24 D(14,1,10,3) 173.7182 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,7) -159.2481 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,9) 140.6966 calculate D2E/DX2 analytically ! ! D27 D(13,1,11,5) -110.5891 calculate D2E/DX2 analytically ! ! D28 D(13,1,11,15) -144.3274 calculate D2E/DX2 analytically ! ! D29 D(2,1,13,3) 26.0408 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,3) 147.1904 calculate D2E/DX2 analytically ! ! D31 D(8,1,13,3) -103.9291 calculate D2E/DX2 analytically ! ! D32 D(11,1,13,3) 113.1291 calculate D2E/DX2 analytically ! ! D33 D(14,1,13,3) 144.6964 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,6) -179.9964 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,7) 0.0036 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,12) 103.2805 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,13) 50.835 calculate D2E/DX2 analytically ! ! D38 D(5,2,3,6) -0.0151 calculate D2E/DX2 analytically ! ! D39 D(5,2,3,7) 179.9849 calculate D2E/DX2 analytically ! ! D40 D(5,2,3,12) -76.7382 calculate D2E/DX2 analytically ! ! D41 D(5,2,3,13) -129.1836 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,6) 107.498 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,7) -72.502 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,12) 30.7749 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) -21.6705 calculate D2E/DX2 analytically ! ! D46 D(15,2,3,6) 82.6424 calculate D2E/DX2 analytically ! ! D47 D(15,2,3,7) -97.3576 calculate D2E/DX2 analytically ! ! D48 D(15,2,3,12) 5.9193 calculate D2E/DX2 analytically ! ! D49 D(15,2,3,13) -46.5262 calculate D2E/DX2 analytically ! ! D50 D(1,2,9,6) -141.9634 calculate D2E/DX2 analytically ! ! D51 D(1,2,9,7) -87.1318 calculate D2E/DX2 analytically ! ! D52 D(1,2,9,12) -112.4454 calculate D2E/DX2 analytically ! ! D53 D(11,2,9,6) -176.031 calculate D2E/DX2 analytically ! ! D54 D(11,2,9,7) -121.1993 calculate D2E/DX2 analytically ! ! D55 D(11,2,9,12) -146.513 calculate D2E/DX2 analytically ! ! D56 D(15,2,9,6) 157.0476 calculate D2E/DX2 analytically ! ! D57 D(15,2,9,7) -148.1208 calculate D2E/DX2 analytically ! ! D58 D(15,2,9,12) -173.4344 calculate D2E/DX2 analytically ! ! D59 D(5,2,10,7) 144.1252 calculate D2E/DX2 analytically ! ! D60 D(5,2,10,8) -143.7534 calculate D2E/DX2 analytically ! ! D61 D(5,2,10,13) -178.7041 calculate D2E/DX2 analytically ! ! D62 D(15,2,10,7) 178.4054 calculate D2E/DX2 analytically ! ! D63 D(15,2,10,8) -109.4732 calculate D2E/DX2 analytically ! ! D64 D(15,2,10,13) -144.424 calculate D2E/DX2 analytically ! ! D65 D(16,2,10,7) 106.8711 calculate D2E/DX2 analytically ! ! D66 D(16,2,10,8) 178.9925 calculate D2E/DX2 analytically ! ! D67 D(16,2,10,13) 144.0417 calculate D2E/DX2 analytically ! ! D68 D(3,2,11,4) 141.1806 calculate D2E/DX2 analytically ! ! D69 D(3,2,11,8) 86.2417 calculate D2E/DX2 analytically ! ! D70 D(3,2,11,14) 113.5238 calculate D2E/DX2 analytically ! ! D71 D(9,2,11,4) 173.8999 calculate D2E/DX2 analytically ! ! D72 D(9,2,11,8) 118.9611 calculate D2E/DX2 analytically ! ! D73 D(9,2,11,14) 146.2431 calculate D2E/DX2 analytically ! ! D74 D(16,2,11,4) -159.0017 calculate D2E/DX2 analytically ! ! D75 D(16,2,11,8) 146.0594 calculate D2E/DX2 analytically ! ! D76 D(16,2,11,14) 173.3415 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,5) 108.5782 calculate D2E/DX2 analytically ! ! D78 D(6,3,10,1) -145.5861 calculate D2E/DX2 analytically ! ! D79 D(6,3,10,8) -173.2392 calculate D2E/DX2 analytically ! ! D80 D(6,3,10,11) -110.0207 calculate D2E/DX2 analytically ! ! D81 D(12,3,10,1) -176.2381 calculate D2E/DX2 analytically ! ! D82 D(12,3,10,8) 156.1088 calculate D2E/DX2 analytically ! ! D83 D(12,3,10,11) -140.6727 calculate D2E/DX2 analytically ! ! D84 D(16,3,10,1) -121.1294 calculate D2E/DX2 analytically ! ! D85 D(16,3,10,8) -148.7825 calculate D2E/DX2 analytically ! ! D86 D(16,3,10,11) -85.5641 calculate D2E/DX2 analytically ! ! D87 D(2,3,13,1) -26.2818 calculate D2E/DX2 analytically ! ! D88 D(6,3,13,1) -145.7753 calculate D2E/DX2 analytically ! ! D89 D(7,3,13,1) 105.4932 calculate D2E/DX2 analytically ! ! D90 D(9,3,13,1) -113.6095 calculate D2E/DX2 analytically ! ! D91 D(12,3,13,1) -146.4261 calculate D2E/DX2 analytically ! ! D92 D(16,3,13,1) -100.3456 calculate D2E/DX2 analytically ! ! D93 D(9,3,16,2) 112.3735 calculate D2E/DX2 analytically ! ! D94 D(11,5,9,3) -115.0655 calculate D2E/DX2 analytically ! ! D95 D(11,5,9,6) -147.1058 calculate D2E/DX2 analytically ! ! D96 D(11,5,9,7) -101.6731 calculate D2E/DX2 analytically ! ! D97 D(11,5,9,10) -27.5402 calculate D2E/DX2 analytically ! ! D98 D(11,5,9,12) -145.0459 calculate D2E/DX2 analytically ! ! D99 D(11,5,9,16) 104.2354 calculate D2E/DX2 analytically ! ! D100 D(9,5,11,1) 112.2749 calculate D2E/DX2 analytically ! ! D101 D(9,5,11,4) 144.6989 calculate D2E/DX2 analytically ! ! D102 D(9,5,11,8) 99.0248 calculate D2E/DX2 analytically ! ! D103 D(9,5,11,10) 27.705 calculate D2E/DX2 analytically ! ! D104 D(9,5,11,14) 146.8277 calculate D2E/DX2 analytically ! ! D105 D(9,5,11,15) -102.7921 calculate D2E/DX2 analytically ! ! D106 D(3,7,9,10) -113.1384 calculate D2E/DX2 analytically ! ! D107 D(1,8,10,11) -50.3345 calculate D2E/DX2 analytically ! ! D108 D(5,9,10,1) -20.3694 calculate D2E/DX2 analytically ! ! D109 D(5,9,10,8) -46.2165 calculate D2E/DX2 analytically ! ! D110 D(5,9,10,11) 55.499 calculate D2E/DX2 analytically ! ! D111 D(5,9,10,13) -126.3182 calculate D2E/DX2 analytically ! ! D112 D(6,9,10,1) 31.3653 calculate D2E/DX2 analytically ! ! D113 D(6,9,10,8) 5.5182 calculate D2E/DX2 analytically ! ! D114 D(6,9,10,11) 107.2338 calculate D2E/DX2 analytically ! ! D115 D(6,9,10,13) -74.5835 calculate D2E/DX2 analytically ! ! D116 D(12,9,10,1) 101.8162 calculate D2E/DX2 analytically ! ! D117 D(12,9,10,8) 75.9691 calculate D2E/DX2 analytically ! ! D118 D(12,9,10,11) 177.6847 calculate D2E/DX2 analytically ! ! D119 D(12,9,10,13) -4.1326 calculate D2E/DX2 analytically ! ! D120 D(16,9,10,1) -71.5664 calculate D2E/DX2 analytically ! ! D121 D(16,9,10,8) -97.4135 calculate D2E/DX2 analytically ! ! D122 D(16,9,10,11) 4.3021 calculate D2E/DX2 analytically ! ! D123 D(16,9,10,13) -177.5152 calculate D2E/DX2 analytically ! ! D124 D(3,10,11,4) -34.0886 calculate D2E/DX2 analytically ! ! D125 D(3,10,11,5) 18.6505 calculate D2E/DX2 analytically ! ! D126 D(3,10,11,14) -108.0385 calculate D2E/DX2 analytically ! ! D127 D(3,10,11,15) 71.9615 calculate D2E/DX2 analytically ! ! D128 D(7,10,11,4) -9.0531 calculate D2E/DX2 analytically ! ! D129 D(7,10,11,5) 43.686 calculate D2E/DX2 analytically ! ! D130 D(7,10,11,14) -83.0031 calculate D2E/DX2 analytically ! ! D131 D(7,10,11,15) 96.9969 calculate D2E/DX2 analytically ! ! D132 D(9,10,11,4) -107.8734 calculate D2E/DX2 analytically ! ! D133 D(9,10,11,5) -55.1343 calculate D2E/DX2 analytically ! ! D134 D(9,10,11,14) 178.1767 calculate D2E/DX2 analytically ! ! D135 D(9,10,11,15) -1.8233 calculate D2E/DX2 analytically ! ! D136 D(13,10,11,4) 73.9348 calculate D2E/DX2 analytically ! ! D137 D(13,10,11,5) 126.6739 calculate D2E/DX2 analytically ! ! D138 D(13,10,11,14) -0.0151 calculate D2E/DX2 analytically ! ! D139 D(13,10,11,15) 179.9849 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387854 1.760500 -3.191059 2 6 0 -0.071473 0.608790 -2.470858 3 6 0 -0.709795 -0.596309 -2.766655 4 1 0 0.101807 2.684530 -2.964561 5 1 0 0.680705 0.650278 -1.669731 6 1 0 -0.467186 -1.479926 -2.214150 7 1 0 -1.441865 -0.636751 -3.545975 8 1 0 -1.120237 1.720043 -3.970082 9 6 0 1.234155 -0.984412 -3.720821 10 6 0 0.895007 0.190765 -4.402566 11 6 0 1.573278 1.374738 -4.110379 12 1 0 0.678216 -1.885187 -3.927291 13 1 0 0.121472 0.178874 -5.184103 14 1 0 1.340862 2.270844 -4.646920 15 1 0 2.325786 1.386491 -3.349791 16 1 0 1.950234 -0.965239 -2.942220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 H 1.070000 2.140669 3.385523 0.000000 5 H 2.165375 1.099680 2.165806 2.479897 0.000000 6 H 3.385411 2.141313 1.070000 4.269609 2.480285 7 H 2.642672 2.141313 1.070000 3.708351 3.111597 8 H 1.070000 2.140669 2.642383 1.853294 3.111174 9 C 3.232043 2.409433 2.200000 3.913474 2.680576 10 C 2.361684 2.200074 2.423032 2.985948 2.779472 11 C 2.200000 2.445385 3.301976 2.278965 2.697831 12 H 3.869054 2.983815 2.221454 4.705466 3.394874 13 H 2.594837 2.753861 2.671323 3.347396 3.589676 14 H 2.316990 3.080967 3.995142 2.129959 3.453360 15 H 2.743887 2.669118 3.672369 2.603726 2.463920 16 H 3.599754 2.605196 2.691224 4.091210 2.416780 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 H 3.708042 2.416151 0.000000 9 C 2.325974 2.704167 3.594353 0.000000 10 C 3.071798 2.622880 2.566504 1.400300 0.000000 11 C 3.988519 3.668204 2.719180 2.415026 1.395427 12 H 2.100246 2.489726 4.029137 1.078468 2.140669 13 H 3.452355 2.406809 2.321829 2.175429 1.099680 14 H 4.822415 4.172500 2.611226 3.386110 2.141313 15 H 4.160134 4.281026 3.517256 2.636380 2.141313 16 H 2.576608 3.461034 4.206547 1.057997 2.140669 11 12 13 14 15 11 C 0.000000 12 H 3.385523 0.000000 13 H 2.165806 2.479897 0.000000 14 H 1.070000 4.269609 2.480285 0.000000 15 H 1.070000 3.708351 3.111597 1.853294 0.000000 16 H 2.642383 1.853294 3.111174 3.708042 2.416151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994688 -1.254499 0.163140 2 6 0 -0.176471 -0.958482 -0.533986 3 6 0 -1.390824 -0.870554 0.147800 4 1 0 1.925949 -1.321592 -0.359499 5 1 0 -0.143143 -0.794664 -1.620885 6 1 0 -2.289383 -0.643517 -0.386939 7 1 0 -1.423419 -1.030169 1.205326 8 1 0 0.961920 -1.414504 1.220601 9 6 0 -0.995146 1.273801 -0.144053 10 6 0 0.182033 0.931925 0.532860 11 6 0 1.388209 0.884660 -0.167226 12 1 0 -1.927390 1.270536 0.398169 13 1 0 0.165603 0.730750 1.613858 14 1 0 2.297014 0.652929 0.347822 15 1 0 1.404289 1.080148 -1.219094 16 1 0 -0.986378 1.428984 -1.190570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248341 4.3921072 2.7315374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6793703972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.474206157 A.U. after 14 cycles Convg = 0.8379D-08 -V/T = 2.0004 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.00D-02 1.74D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.53D-03 2.78D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.77D-05 1.89D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 5.27D-07 1.59D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 4.16D-09 1.03D-05. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.14D-11 7.18D-07. Inverted reduced A of dimension 231 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.17029 -11.16713 -11.16473 -11.16318 Alpha occ. eigenvalues -- -11.16020 -1.12533 -1.01799 -0.95972 -0.86423 Alpha occ. eigenvalues -- -0.77407 -0.76034 -0.65196 -0.63199 -0.61379 Alpha occ. eigenvalues -- -0.58525 -0.55151 -0.53266 -0.50487 -0.49910 Alpha occ. eigenvalues -- -0.49765 -0.27109 -0.24510 Alpha virt. eigenvalues -- 0.12289 0.20170 0.24546 0.25863 0.26222 Alpha virt. eigenvalues -- 0.30807 0.31267 0.33097 0.36606 0.37182 Alpha virt. eigenvalues -- 0.38205 0.38655 0.44286 0.52173 0.53994 Alpha virt. eigenvalues -- 0.55371 0.61315 0.86278 0.90260 0.93252 Alpha virt. eigenvalues -- 0.94976 0.98088 1.03025 1.03523 1.06474 Alpha virt. eigenvalues -- 1.06694 1.07310 1.07866 1.16805 1.18276 Alpha virt. eigenvalues -- 1.25712 1.28256 1.29407 1.33098 1.35271 Alpha virt. eigenvalues -- 1.35687 1.37857 1.40725 1.41485 1.42656 Alpha virt. eigenvalues -- 1.47310 1.57063 1.57417 1.70283 1.79464 Alpha virt. eigenvalues -- 1.83493 1.86579 2.11284 2.17580 2.43697 Alpha virt. eigenvalues -- 2.46790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447437 0.490594 -0.107801 0.396441 -0.033164 0.003020 2 C 0.490594 5.583598 0.491012 -0.047704 0.406356 -0.047783 3 C -0.107801 0.491012 5.422842 0.003008 -0.033184 0.395853 4 H 0.396441 -0.047704 0.003008 0.448949 -0.001079 -0.000050 5 H -0.033164 0.406356 -0.033184 -0.001079 0.437324 -0.001083 6 H 0.003020 -0.047783 0.395853 -0.000050 -0.001083 0.449686 7 H 0.001836 -0.054094 0.400338 0.000027 0.001567 -0.017647 8 H 0.401192 -0.054583 0.001706 -0.017343 0.001578 0.000029 9 C -0.024758 -0.118996 -0.005260 0.000101 -0.000042 -0.011243 10 C -0.124204 -0.271255 -0.108101 -0.000839 -0.001685 0.000307 11 C -0.000159 -0.110896 -0.017451 -0.011642 0.000217 0.000018 12 H 0.000122 -0.000959 -0.012480 0.000000 0.000145 -0.004006 13 H -0.001342 -0.002317 -0.000291 0.000188 0.000098 0.000122 14 H -0.011690 0.000267 0.000036 -0.003385 0.000107 0.000001 15 H -0.004099 0.000752 0.000474 0.000144 0.000480 -0.000001 16 H 0.000672 0.000494 -0.005700 -0.000003 0.000392 0.000193 7 8 9 10 11 12 1 C 0.001836 0.401192 -0.024758 -0.124204 -0.000159 0.000122 2 C -0.054094 -0.054583 -0.118996 -0.271255 -0.110896 -0.000959 3 C 0.400338 0.001706 -0.005260 -0.108101 -0.017451 -0.012480 4 H 0.000027 -0.017343 0.000101 -0.000839 -0.011642 0.000000 5 H 0.001567 0.001578 -0.000042 -0.001685 0.000217 0.000145 6 H -0.017647 0.000029 -0.011243 0.000307 0.000018 -0.004006 7 H 0.454165 0.001463 -0.005695 -0.000325 0.000490 -0.000097 8 H 0.001463 0.455190 0.000680 -0.000800 -0.005498 -0.000006 9 C -0.005695 0.000680 5.430460 0.495421 -0.105163 0.396577 10 C -0.000325 -0.000800 0.495421 5.597925 0.484151 -0.050454 11 C 0.000490 -0.005498 -0.105163 0.484151 5.415826 0.003179 12 H -0.000097 -0.000006 0.396577 -0.050454 0.003179 0.459645 13 H 0.000564 0.000361 -0.031340 0.406439 -0.033740 -0.001135 14 H -0.000002 0.000156 0.002996 -0.048578 0.396066 -0.000052 15 H -0.000001 0.000182 0.001513 -0.053872 0.400137 0.000029 16 H 0.000239 -0.000004 0.402429 -0.054023 0.001640 -0.018013 13 14 15 16 1 C -0.001342 -0.011690 -0.004099 0.000672 2 C -0.002317 0.000267 0.000752 0.000494 3 C -0.000291 0.000036 0.000474 -0.005700 4 H 0.000188 -0.003385 0.000144 -0.000003 5 H 0.000098 0.000107 0.000480 0.000392 6 H 0.000122 0.000001 -0.000001 0.000193 7 H 0.000564 -0.000002 -0.000001 0.000239 8 H 0.000361 0.000156 0.000182 -0.000004 9 C -0.031340 0.002996 0.001513 0.402429 10 C 0.406439 -0.048578 -0.053872 -0.054023 11 C -0.033740 0.396066 0.400137 0.001640 12 H -0.001135 -0.000052 0.000029 -0.018013 13 H 0.434327 -0.000970 0.001551 0.001521 14 H -0.000970 0.450414 -0.017582 0.000023 15 H 0.001551 -0.017582 0.451433 0.001422 16 H 0.001521 0.000023 0.001422 0.453886 Mulliken atomic charges: 1 1 C -0.434095 2 C -0.264486 3 C -0.425001 4 H 0.233187 5 H 0.221974 6 H 0.232584 7 H 0.217171 8 H 0.215697 9 C -0.427680 10 C -0.270107 11 C -0.417176 12 H 0.227506 13 H 0.225963 14 H 0.232192 15 H 0.217439 16 H 0.214832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014789 2 C -0.042512 3 C 0.024754 9 C 0.014658 10 C -0.044144 11 C 0.032455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.882068 2 C -0.432223 3 C -0.875757 4 H 0.472751 5 H 0.435572 6 H 0.479689 7 H 0.399610 8 H 0.397932 9 C -0.848392 10 C -0.426841 11 C -0.877829 12 H 0.445592 13 H 0.434997 14 H 0.478605 15 H 0.406335 16 H 0.392024 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011384 2 C 0.003350 3 C 0.003542 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.010775 10 C 0.008155 11 C 0.007112 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.2750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0731 Y= -0.0869 Z= 0.0102 Tot= 0.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0118 YY= -48.5722 ZZ= -35.4847 XY= -1.5815 XZ= -0.4400 YZ= -2.7224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0111 YY= -8.5493 ZZ= 4.5382 XY= -1.5815 XZ= -0.4400 YZ= -2.7224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2067 YYY= -0.4874 ZZZ= 0.0105 XYY= 0.6374 XXY= -0.3022 XXZ= -0.1076 XZZ= -0.0180 YZZ= -0.0830 YYZ= -0.3066 XYZ= 0.0389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.9360 YYYY= -360.3034 ZZZZ= -94.1597 XXXY= -8.0236 XXXZ= -0.2968 YYYX= -4.6331 YYYZ= -11.3890 ZZZX= -0.9336 ZZZY= -6.1169 XXYY= -114.4981 XXZZ= -69.5405 YYZZ= -67.9413 XXYZ= -1.3293 YYXZ= -1.5930 ZZXY= -0.5787 N-N= 2.366793703972D+02 E-N=-1.011531078176D+03 KE= 2.313892935303D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.644 -3.438 67.139 -2.322 -12.145 51.133 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027129171 -0.019439874 0.045980167 2 6 -0.117427776 0.028598038 0.084800326 3 6 0.035844673 0.030083181 0.035216048 4 1 -0.014244540 0.005172687 0.008152578 5 1 -0.013317553 -0.000963312 -0.015696459 6 1 -0.013886872 0.001455050 0.007819063 7 1 -0.001576744 -0.003764018 0.000638120 8 1 -0.000159742 0.004508483 -0.000705996 9 6 -0.044572608 0.021157116 -0.050277031 10 6 0.123726314 -0.035310257 -0.086927335 11 6 -0.038298706 -0.026528765 -0.034403310 12 1 0.019998675 -0.002551197 -0.008767427 13 1 0.014572052 -0.000654110 0.015580239 14 1 0.013563893 -0.001298438 -0.007758849 15 1 0.000814633 0.003612225 0.000219335 16 1 0.007835130 -0.004076807 0.006130532 ------------------------------------------------------------------- Cartesian Forces: Max 0.123726314 RMS 0.036289583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026977642 RMS 0.005768120 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03463 -0.00151 0.00335 0.00428 0.00701 Eigenvalues --- 0.00792 0.00822 0.00902 0.00904 0.00948 Eigenvalues --- 0.01014 0.01118 0.01170 0.01238 0.01299 Eigenvalues --- 0.01563 0.01602 0.02102 0.02189 0.03176 Eigenvalues --- 0.03533 0.03605 0.03920 0.04538 0.04772 Eigenvalues --- 0.05049 0.05278 0.06599 0.12920 0.17847 Eigenvalues --- 0.18638 0.18896 0.19872 0.23695 0.24580 Eigenvalues --- 0.24949 0.25867 0.27813 0.30344 0.31376 Eigenvalues --- 0.31753 0.32789 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27392 0.24614 -0.19811 0.16786 0.16476 D118 D138 D1 D119 D2 1 -0.14748 -0.14317 -0.14161 -0.14017 -0.13956 RFO step: Lambda0=5.036255792D-05 Lambda=-6.62819456D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.01160295 RMS(Int)= 0.00030629 Iteration 2 RMS(Cart)= 0.00013256 RMS(Int)= 0.00026037 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.01728 0.00000 -0.01840 -0.01816 2.61747 R2 2.02201 -0.00498 0.00000 -0.00148 -0.00151 2.02050 R3 2.02201 0.00516 0.00000 0.00441 0.00434 2.02635 R4 4.46294 0.01090 0.00000 0.04064 0.04072 4.50366 R5 4.15740 0.00202 0.00000 -0.03667 -0.03604 4.12136 R6 4.90353 0.00651 0.00000 0.07065 0.07037 4.97390 R7 4.37848 0.00832 0.00000 0.01119 0.01140 4.38987 R8 2.63697 -0.01907 0.00000 -0.01589 -0.01536 2.62161 R9 2.07809 -0.01524 0.00000 -0.01812 -0.01817 2.05992 R10 4.55317 0.00927 0.00000 0.03401 0.03417 4.58733 R11 4.15754 0.02698 0.00000 0.11469 0.11408 4.27162 R12 4.62111 0.00828 0.00000 0.02856 0.02865 4.64976 R13 5.04390 0.00347 0.00000 -0.01205 -0.01219 5.03171 R14 4.92311 0.00698 0.00000 0.00191 0.00174 4.92485 R15 2.02201 -0.00551 0.00000 -0.00141 -0.00145 2.02055 R16 2.02201 0.00546 0.00000 0.00425 0.00420 2.02621 R17 4.15740 0.00249 0.00000 -0.04568 -0.04504 4.11235 R18 4.57887 0.00856 0.00000 0.02749 0.02752 4.60638 R19 4.19794 0.01062 0.00000 0.02329 0.02326 4.22120 R20 5.04807 0.00337 0.00000 0.05599 0.05574 5.10381 R21 5.08568 -0.00394 0.00000 -0.07189 -0.07199 5.01368 R22 4.30662 0.00872 0.00000 0.01677 0.01695 4.32357 R23 5.06556 0.00532 0.00000 0.06443 0.06423 5.12978 R24 5.09816 0.00391 0.00000 0.06034 0.06009 5.15825 R25 4.39545 0.00909 0.00000 0.00765 0.00783 4.40328 R26 5.11014 -0.00683 0.00000 -0.07625 -0.07632 5.03381 R27 4.95653 0.00568 0.00000 -0.00516 -0.00535 4.95118 R28 4.84999 0.00653 0.00000 0.00131 0.00116 4.85115 R29 5.13851 -0.00695 0.00000 -0.07189 -0.07203 5.06648 R30 2.64618 -0.02061 0.00000 -0.01966 -0.01927 2.62692 R31 2.03801 -0.01016 0.00000 -0.00626 -0.00617 2.03184 R32 1.99932 0.01046 0.00000 0.00921 0.00919 2.00851 R33 2.63697 -0.01810 0.00000 -0.01896 -0.01859 2.61839 R34 2.07809 -0.01530 0.00000 -0.01804 -0.01808 2.06001 R35 2.02201 -0.00472 0.00000 -0.00130 -0.00140 2.02061 R36 2.02201 0.00279 0.00000 0.00295 0.00277 2.02478 A1 2.09440 0.00296 0.00000 0.00885 0.00812 2.10252 A2 2.09440 0.00162 0.00000 0.00120 0.00137 2.09576 A3 1.41898 0.00413 0.00000 0.02333 0.02336 1.44234 A4 1.91463 0.00423 0.00000 0.02844 0.02838 1.94301 A5 2.09440 -0.00458 0.00000 -0.01006 -0.00994 2.08446 A6 2.01972 -0.00125 0.00000 0.01885 0.01857 2.03829 A7 2.21322 -0.00376 0.00000 0.00782 0.00766 2.22088 A8 1.16076 0.00404 0.00000 0.02394 0.02379 1.18455 A9 1.10638 0.00114 0.00000 -0.00940 -0.00946 1.09692 A10 1.63238 -0.00666 0.00000 -0.02539 -0.02544 1.60694 A11 0.95058 -0.00651 0.00000 -0.00810 -0.00826 0.94232 A12 0.92378 -0.00855 0.00000 -0.01658 -0.01675 0.90703 A13 1.05318 -0.00780 0.00000 -0.01596 -0.01596 1.03722 A14 2.09429 0.00154 0.00000 0.00486 0.00384 2.09813 A15 2.09462 -0.00096 0.00000 -0.00190 -0.00176 2.09286 A16 1.98347 -0.00875 0.00000 -0.03176 -0.03170 1.95177 A17 1.36238 -0.00238 0.00000 -0.02385 -0.02398 1.33840 A18 2.19140 -0.00688 0.00000 -0.02825 -0.02829 2.16311 A19 2.09427 -0.00058 0.00000 -0.00295 -0.00281 2.09146 A20 2.02200 -0.00836 0.00000 -0.03664 -0.03662 1.98538 A21 2.20517 -0.00704 0.00000 -0.03181 -0.03189 2.17328 A22 1.92446 -0.00338 0.00000 0.01202 0.01208 1.93654 A23 1.17513 0.00112 0.00000 0.02050 0.02065 1.19577 A24 1.18511 0.00029 0.00000 0.02051 0.02057 1.20568 A25 1.04122 -0.00979 0.00000 -0.01347 -0.01358 1.02763 A26 1.08732 -0.00662 0.00000 -0.00461 -0.00475 1.08257 A27 0.89141 -0.00516 0.00000 -0.00849 -0.00856 0.88285 A28 0.90896 -0.00488 0.00000 -0.01065 -0.01063 0.89833 A29 1.09953 -0.00653 0.00000 -0.00636 -0.00649 1.09305 A30 0.95142 -0.00529 0.00000 -0.00045 -0.00051 0.95091 A31 2.09440 0.00252 0.00000 0.00821 0.00732 2.10172 A32 2.09440 0.00259 0.00000 0.00202 0.00214 2.09654 A33 1.90286 0.00320 0.00000 0.03248 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1.99043 A71 0.90435 -0.00509 0.00000 -0.00911 -0.00911 0.89524 A72 0.91964 -0.00538 0.00000 -0.01182 -0.01178 0.90785 A73 1.89341 -0.00349 0.00000 0.01102 0.01111 1.90452 A74 1.11490 -0.00700 0.00000 -0.00688 -0.00701 1.10789 A75 2.04448 -0.00898 0.00000 -0.03540 -0.03532 2.00915 A76 0.96839 -0.00541 0.00000 -0.00116 -0.00124 0.96715 A77 2.25541 -0.00762 0.00000 -0.03198 -0.03201 2.22340 A78 1.16143 0.00046 0.00000 0.01927 0.01937 1.18080 A79 2.22459 -0.00715 0.00000 -0.03186 -0.03190 2.19268 A80 1.13059 0.00105 0.00000 0.02121 0.02128 1.15187 A81 2.08563 0.00241 0.00000 0.00812 0.00710 2.09274 A82 2.10284 -0.00162 0.00000 -0.00406 -0.00398 2.09886 A83 2.09427 -0.00052 0.00000 -0.00284 -0.00276 2.09152 A84 0.89454 -0.00796 0.00000 -0.01532 -0.01549 0.87906 A85 1.90494 -0.00781 0.00000 -0.02857 -0.02878 1.87615 A86 0.93806 -0.00604 0.00000 -0.00728 -0.00744 0.93062 A87 0.84856 -0.00191 0.00000 0.00382 0.00369 0.85225 A88 2.04027 -0.00092 0.00000 0.01675 0.01650 2.05677 A89 1.03080 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0.00000 -0.00056 -0.00104 -2.54199 D79 -3.02359 -0.00527 0.00000 -0.00293 -0.00330 -3.02690 D80 -1.92022 -0.00714 0.00000 -0.01724 -0.01760 -1.93782 D81 -3.07594 -0.00088 0.00000 -0.00054 -0.00065 -3.07659 D82 2.72461 -0.00324 0.00000 -0.00291 -0.00292 2.72170 D83 -2.45520 -0.00511 0.00000 -0.01723 -0.01721 -2.47241 D84 -2.11411 0.00250 0.00000 0.01252 0.01216 -2.10194 D85 -2.59675 0.00014 0.00000 0.01015 0.00990 -2.58685 D86 -1.49337 -0.00173 0.00000 -0.00416 -0.00440 -1.49777 D87 -0.45870 0.00215 0.00000 0.01847 0.01826 -0.44044 D88 -2.54426 -0.00438 0.00000 -0.01706 -0.01714 -2.56140 D89 1.84120 0.00041 0.00000 0.00421 0.00428 1.84548 D90 -1.98286 -0.00384 0.00000 -0.00525 -0.00542 -1.98828 D91 -2.55562 -0.00314 0.00000 -0.01075 -0.01068 -2.56629 D92 -1.75136 -0.00281 0.00000 -0.00149 -0.00159 -1.75295 D93 1.96129 -0.00067 0.00000 0.01168 0.01154 1.97283 D94 -2.00827 -0.00365 0.00000 -0.00406 -0.00421 -2.01248 D95 -2.56748 -0.00404 0.00000 -0.01015 -0.01015 -2.57763 D96 -1.77453 -0.00310 0.00000 -0.00083 -0.00093 -1.77546 D97 -0.48067 0.00250 0.00000 0.01838 0.01823 -0.46244 D98 -2.53153 -0.00520 0.00000 -0.01683 -0.01696 -2.54849 D99 1.81925 0.00063 0.00000 0.00404 0.00411 1.82336 D100 1.95957 0.00317 0.00000 0.00416 0.00430 1.96387 D101 2.52547 0.00356 0.00000 0.00994 0.00993 2.53541 D102 1.72831 0.00226 0.00000 0.00047 0.00058 1.72889 D103 0.48354 -0.00304 0.00000 -0.01890 -0.01872 0.46483 D104 2.56263 0.00376 0.00000 0.01420 0.01424 2.57687 D105 -1.79406 -0.00109 0.00000 -0.00797 -0.00809 -1.80215 D106 -1.97464 0.00116 0.00000 -0.00904 -0.00886 -1.98349 D107 -0.87850 -0.00374 0.00000 0.00001 -0.00016 -0.87866 D108 -0.35551 0.00237 0.00000 0.00862 0.00840 -0.34711 D109 -0.80663 0.00457 0.00000 0.01981 0.01913 -0.78751 D110 0.96864 -0.00209 0.00000 -0.03564 -0.03628 0.93236 D111 -2.20467 0.00757 0.00000 0.00886 0.00838 -2.19629 D112 0.54743 -0.00662 0.00000 -0.00948 -0.00947 0.53796 D113 0.09631 -0.00443 0.00000 0.00171 0.00126 0.09757 D114 1.87158 -0.01109 0.00000 -0.05374 -0.05415 1.81743 D115 -1.30173 -0.00142 0.00000 -0.00924 -0.00949 -1.31122 D116 1.77703 0.00212 0.00000 0.04286 0.04336 1.82038 D117 1.32591 0.00432 0.00000 0.05404 0.05408 1.37999 D118 3.10118 -0.00234 0.00000 -0.00140 -0.00133 3.09986 D119 -0.07213 0.00732 0.00000 0.04309 0.04333 -0.02880 D120 -1.24907 -0.00164 0.00000 -0.00324 -0.00308 -1.25215 D121 -1.70019 0.00055 0.00000 0.00795 0.00765 -1.69254 D122 0.07509 -0.00611 0.00000 -0.04750 -0.04776 0.02732 D123 -3.09822 0.00356 0.00000 -0.00300 -0.00310 -3.10133 D124 -0.59496 0.00635 0.00000 0.01051 0.01038 -0.58458 D125 0.32551 -0.00197 0.00000 -0.00808 -0.00789 0.31762 D126 -1.88563 -0.00123 0.00000 -0.03259 -0.03298 -1.91861 D127 1.25597 0.00199 0.00000 -0.00192 -0.00204 1.25392 D128 -0.15801 0.00390 0.00000 -0.00009 0.00024 -0.15777 D129 0.76246 -0.00442 0.00000 -0.01868 -0.01803 0.74444 D130 -1.44868 -0.00368 0.00000 -0.04319 -0.04311 -1.49179 D131 1.69292 -0.00046 0.00000 -0.01252 -0.01218 1.68074 D132 -1.88275 0.01007 0.00000 0.05320 0.05355 -1.82920 D133 -0.96228 0.00175 0.00000 0.03461 0.03528 -0.92700 D134 3.10977 0.00249 0.00000 0.01010 0.01019 3.11996 D135 -0.03182 0.00571 0.00000 0.04077 0.04113 0.00931 D136 1.29041 0.00048 0.00000 0.00895 0.00910 1.29951 D137 2.21088 -0.00785 0.00000 -0.00964 -0.00917 2.20171 D138 -0.00026 -0.00711 0.00000 -0.03415 -0.03425 -0.03451 D139 3.14133 -0.00389 0.00000 -0.00348 -0.00332 3.13801 Item Value Threshold Converged? Maximum Force 0.026978 0.000450 NO RMS Force 0.005768 0.000300 NO Maximum Displacement 0.052111 0.001800 NO RMS Displacement 0.011641 0.001200 NO Predicted change in Energy=-2.394014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372650 1.755806 -3.177433 2 6 0 -0.082546 0.616995 -2.444313 3 6 0 -0.690842 -0.589524 -2.758773 4 1 0 0.100894 2.685705 -2.944548 5 1 0 0.654616 0.659851 -1.642446 6 1 0 -0.466559 -1.471427 -2.197347 7 1 0 -1.418915 -0.636387 -3.544506 8 1 0 -1.098374 1.717010 -3.965877 9 6 0 1.216039 -0.979150 -3.732265 10 6 0 0.906971 0.182901 -4.429765 11 6 0 1.555352 1.367617 -4.120069 12 1 0 0.682936 -1.887204 -3.949764 13 1 0 0.147530 0.168643 -5.211678 14 1 0 1.339150 2.262544 -4.663832 15 1 0 2.300097 1.386775 -3.349983 16 1 0 1.929412 -0.962126 -2.944561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385105 0.000000 3 C 2.403559 1.387299 0.000000 4 H 1.069201 2.136222 3.374683 0.000000 5 H 2.147691 1.090062 2.148810 2.471065 0.000000 6 H 3.374080 2.137748 1.069231 4.261697 2.471294 7 H 2.636664 2.137118 1.072223 3.702170 3.097999 8 H 1.072299 2.134736 2.635011 1.849250 3.096594 9 C 3.211191 2.427513 2.176164 3.910908 2.714565 10 C 2.383232 2.260443 2.437593 3.019877 2.839069 11 C 2.180927 2.460548 3.275502 2.287936 2.729629 12 H 3.870695 3.020490 2.233763 4.718128 3.436861 13 H 2.632076 2.812875 2.700820 3.387869 3.638385 14 H 2.323021 3.107301 3.985525 2.160621 3.487978 15 H 2.703614 2.662665 3.633318 2.586134 2.480263 16 H 3.569436 2.606117 2.653127 4.080459 2.439553 6 7 8 9 10 6 H 0.000000 7 H 1.849084 0.000000 8 H 3.700408 2.412214 0.000000 9 C 2.330118 2.663779 3.560949 0.000000 10 C 3.099529 2.620050 2.567117 1.390105 0.000000 11 C 3.980597 3.632295 2.681066 2.402673 1.385591 12 H 2.136628 2.479225 4.020408 1.075205 2.136803 13 H 3.486134 2.425136 2.345578 2.155876 1.090111 14 H 4.825627 4.154951 2.593506 3.375138 2.136933 15 H 4.141530 4.238168 3.469580 2.630384 2.134489 16 H 2.560937 3.417212 4.169934 1.062860 2.135956 11 12 13 14 15 11 C 0.000000 12 H 3.374014 0.000000 13 H 2.147351 2.470950 0.000000 14 H 1.069260 4.261563 2.470732 0.000000 15 H 1.071468 3.700524 3.095691 1.848403 0.000000 16 H 2.636180 1.849299 3.097348 3.701730 2.412283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990560 -1.242891 0.182599 2 6 0 -0.181675 -1.001938 -0.514768 3 6 0 -1.381580 -0.855886 0.166036 4 1 0 1.919049 -1.346776 -0.337311 5 1 0 -0.155855 -0.888408 -1.598595 6 1 0 -2.287834 -0.666185 -0.368727 7 1 0 -1.412914 -0.969726 1.231738 8 1 0 0.968042 -1.356424 1.248633 9 6 0 -0.991795 1.259428 -0.164416 10 6 0 0.187858 0.976435 0.514351 11 6 0 1.379240 0.871362 -0.185242 12 1 0 -1.919579 1.301800 0.377329 13 1 0 0.177619 0.824817 1.593818 14 1 0 2.295155 0.673560 0.329824 15 1 0 1.393238 1.016383 -1.246758 16 1 0 -0.992567 1.371898 -1.221308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6103980 4.4203076 2.7352652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0062586306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498095783 A.U. after 13 cycles Convg = 0.4202D-08 -V/T = 2.0002 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 0.026434336 -0.013761434 0.036924434 2 6 -0.105265060 0.026307610 0.077501129 3 6 0.033620901 0.021689284 0.028446210 4 1 -0.013275300 0.005630441 0.008250307 5 1 -0.009139551 -0.000516297 -0.009973882 6 1 -0.012955047 0.000850085 0.008096890 7 1 -0.000796088 -0.003328629 0.001939541 8 1 0.000560197 0.004423173 0.000668448 9 6 -0.041497635 0.015825717 -0.038453781 10 6 0.110733008 -0.031961101 -0.080348623 11 6 -0.035276578 -0.018817381 -0.028133141 12 1 0.017979699 -0.004057379 -0.009210457 13 1 0.010134278 -0.000770504 0.009929451 14 1 0.012557323 -0.000799374 -0.008029798 15 1 0.000511157 0.003356135 -0.000734099 16 1 0.005674359 -0.004070347 0.003127371 ------------------------------------------------------------------- Cartesian Forces: Max 0.110733008 RMS 0.032168266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023649675 RMS 0.004822838 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 --- -0.03462 -0.00117 0.00335 0.00428 0.00703 Eigenvalues --- 0.00792 0.00822 0.00902 0.00903 0.00948 Eigenvalues --- 0.01013 0.01118 0.01166 0.01238 0.01298 Eigenvalues --- 0.01562 0.01601 0.02101 0.02188 0.03191 Eigenvalues --- 0.03530 0.03601 0.03917 0.04536 0.04770 Eigenvalues --- 0.05047 0.05276 0.06583 0.12913 0.17864 Eigenvalues --- 0.18630 0.18890 0.19864 0.23689 0.24605 Eigenvalues --- 0.24936 0.25861 0.27807 0.30333 0.31368 Eigenvalues --- 0.31753 0.32782 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27482 0.24745 -0.19801 0.16788 0.16479 D118 D138 D1 D119 D2 1 -0.14826 -0.14281 -0.14179 -0.14015 -0.13922 RFO step: Lambda0=2.331971591D-05 Lambda=-5.68469201D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.01152671 RMS(Int)= 0.00028865 Iteration 2 RMS(Cart)= 0.00012560 RMS(Int)= 0.00025006 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61747 -0.01280 0.00000 -0.01278 -0.01251 2.60496 R2 2.02050 -0.00356 0.00000 -0.00063 -0.00064 2.01986 R3 2.02635 0.00373 0.00000 0.00331 0.00326 2.02961 R4 4.50366 0.01049 0.00000 0.04188 0.04195 4.54560 R5 4.12136 0.00189 0.00000 -0.03763 -0.03710 4.08425 R6 4.97390 0.00713 0.00000 0.07399 0.07373 5.04764 R7 4.38987 0.00740 0.00000 0.01118 0.01133 4.40120 R8 2.62161 -0.01415 0.00000 -0.01074 -0.01021 2.61141 R9 2.05992 -0.01163 0.00000 -0.01375 -0.01376 2.04616 R10 4.58733 0.00912 0.00000 0.03557 0.03571 4.62304 R11 4.27162 0.02365 0.00000 0.11407 0.11358 4.38520 R12 4.64976 0.00812 0.00000 0.02961 0.02969 4.67946 R13 5.03171 0.00337 0.00000 -0.01089 -0.01100 5.02071 R14 4.92485 0.00634 0.00000 0.00382 0.00372 4.92856 R15 2.02055 -0.00389 0.00000 -0.00049 -0.00052 2.02004 R16 2.02621 0.00395 0.00000 0.00312 0.00307 2.02927 R17 4.11235 0.00219 0.00000 -0.04489 -0.04435 4.06800 R18 4.60638 0.00838 0.00000 0.02908 0.02910 4.63548 R19 4.22120 0.00947 0.00000 0.02428 0.02423 4.24543 R20 5.10381 0.00446 0.00000 0.05997 0.05973 5.16354 R21 5.01368 -0.00392 0.00000 -0.07059 -0.07071 4.94297 R22 4.32357 0.00783 0.00000 0.01706 0.01719 4.34076 R23 5.12978 0.00607 0.00000 0.06771 0.06752 5.19730 R24 5.15825 0.00483 0.00000 0.06335 0.06311 5.22136 R25 4.40328 0.00796 0.00000 0.00819 0.00833 4.41161 R26 5.03381 -0.00615 0.00000 -0.07468 -0.07478 4.95904 R27 4.95118 0.00521 0.00000 -0.00341 -0.00353 4.94764 R28 4.85115 0.00603 0.00000 0.00298 0.00288 4.85403 R29 5.06648 -0.00629 0.00000 -0.07204 -0.07219 4.99429 R30 2.62692 -0.01533 0.00000 -0.01380 -0.01339 2.61353 R31 2.03184 -0.00739 0.00000 -0.00424 -0.00412 2.02772 R32 2.00851 0.00775 0.00000 0.00717 0.00715 2.01566 R33 2.61839 -0.01346 0.00000 -0.01311 -0.01270 2.60569 R34 2.06001 -0.01166 0.00000 -0.01369 -0.01369 2.04632 R35 2.02061 -0.00335 0.00000 -0.00055 -0.00062 2.01998 R36 2.02478 0.00203 0.00000 0.00221 0.00204 2.02682 A1 2.10252 0.00249 0.00000 0.00734 0.00654 2.10905 A2 2.09576 0.00111 0.00000 0.00086 0.00099 2.09675 A3 1.44234 0.00357 0.00000 0.02332 0.02333 1.46566 A4 1.94301 0.00392 0.00000 0.02878 0.02872 1.97173 A5 2.08446 -0.00368 0.00000 -0.00919 -0.00906 2.07540 A6 2.03829 -0.00067 0.00000 0.02036 0.02010 2.05839 A7 2.22088 -0.00268 0.00000 0.00977 0.00962 2.23050 A8 1.18455 0.00347 0.00000 0.02464 0.02451 1.20907 A9 1.09692 0.00063 0.00000 -0.00942 -0.00947 1.08745 A10 1.60694 -0.00558 0.00000 -0.02410 -0.02414 1.58280 A11 0.94232 -0.00511 0.00000 -0.00717 -0.00733 0.93499 A12 0.90703 -0.00686 0.00000 -0.01534 -0.01550 0.89153 A13 1.03722 -0.00615 0.00000 -0.01467 -0.01468 1.02254 A14 2.09813 0.00130 0.00000 0.00317 0.00211 2.10024 A15 2.09286 -0.00093 0.00000 -0.00186 -0.00171 2.09115 A16 1.95177 -0.00727 0.00000 -0.03114 -0.03108 1.92069 A17 1.33840 -0.00261 0.00000 -0.02517 -0.02528 1.31313 A18 2.16311 -0.00596 0.00000 -0.02869 -0.02873 2.13438 A19 2.09146 -0.00067 0.00000 -0.00280 -0.00263 2.08883 A20 1.98538 -0.00714 0.00000 -0.03575 -0.03571 1.94967 A21 2.17328 -0.00618 0.00000 -0.03160 -0.03168 2.14160 A22 1.93654 -0.00267 0.00000 0.01313 0.01316 1.94970 A23 1.19577 0.00115 0.00000 0.02144 0.02157 1.21734 A24 1.20568 0.00054 0.00000 0.02154 0.02159 1.22727 A25 1.02763 -0.00762 0.00000 -0.01175 -0.01186 1.01577 A26 1.08257 -0.00511 0.00000 -0.00365 -0.00381 1.07876 A27 0.88285 -0.00422 0.00000 -0.00806 -0.00815 0.87469 A28 0.89833 -0.00407 0.00000 -0.01039 -0.01039 0.88795 A29 1.09305 -0.00509 0.00000 -0.00551 -0.00565 1.08740 A30 0.95091 -0.00395 0.00000 0.00043 0.00035 0.95126 A31 2.10172 0.00208 0.00000 0.00637 0.00544 2.10716 A32 2.09654 0.00188 0.00000 0.00155 0.00164 2.09818 A33 1.93524 0.00330 0.00000 0.03258 0.03246 1.96770 A34 1.39552 0.00438 0.00000 0.02724 0.02728 1.42280 A35 2.08422 -0.00409 0.00000 -0.00940 -0.00935 2.07487 A36 2.07580 -0.00079 0.00000 0.02041 0.02018 2.09598 A37 1.23639 0.00404 0.00000 0.02422 0.02410 1.26049 A38 2.26960 -0.00291 0.00000 0.01019 0.01002 2.27962 A39 1.28051 0.00196 0.00000 0.01875 0.01868 1.29919 A40 1.57230 -0.00536 0.00000 -0.02199 -0.02199 1.55031 A41 1.11242 0.00088 0.00000 -0.00809 -0.00812 1.10430 A42 2.23086 -0.00401 0.00000 -0.01241 -0.01257 2.21828 A43 0.89179 -0.00710 0.00000 -0.01377 -0.01395 0.87784 A44 0.94649 -0.00611 0.00000 -0.00691 -0.00710 0.93938 A45 0.86207 -0.00157 0.00000 0.00446 0.00434 0.86641 A46 1.03321 -0.00695 0.00000 -0.01405 -0.01409 1.01913 A47 0.75786 -0.00089 0.00000 0.00689 0.00668 0.76454 A48 1.23371 -0.00400 0.00000 -0.00361 -0.00370 1.23001 A49 0.91414 -0.00585 0.00000 -0.01584 -0.01573 0.89841 A50 0.93120 -0.00532 0.00000 -0.00586 -0.00603 0.92517 A51 0.86168 -0.00165 0.00000 0.00483 0.00469 0.86638 A52 1.97947 0.00045 0.00000 0.02831 0.02805 2.00753 A53 0.88445 -0.00681 0.00000 -0.01414 -0.01432 0.87013 A54 1.01348 -0.00630 0.00000 -0.01325 -0.01327 1.00020 A55 1.22756 -0.00421 0.00000 -0.00408 -0.00418 1.22338 A56 1.40562 0.00403 0.00000 0.02531 0.02530 1.43092 A57 2.16893 -0.00174 0.00000 0.01783 0.01763 2.18656 A58 1.11363 0.00048 0.00000 -0.00752 -0.00757 1.10606 A59 0.74728 -0.00060 0.00000 0.00686 0.00669 0.75397 A60 1.92472 0.00416 0.00000 0.03136 0.03129 1.95601 A61 1.15578 0.00454 0.00000 0.03089 0.03075 1.18653 A62 1.57065 -0.00580 0.00000 -0.02056 -0.02061 1.55004 A63 1.19446 0.00315 0.00000 0.02542 0.02534 1.21979 A64 2.22638 -0.00467 0.00000 -0.01177 -0.01197 2.21441 A65 2.08777 0.00350 0.00000 0.01174 0.01059 2.09837 A66 2.10331 0.00130 0.00000 0.00028 0.00030 2.10361 A67 2.09004 -0.00454 0.00000 -0.00905 -0.00899 2.08105 A68 1.04369 -0.00786 0.00000 -0.01302 -0.01308 1.03061 A69 1.10648 -0.00536 0.00000 -0.00573 -0.00585 1.10063 A70 1.99043 -0.00701 0.00000 -0.03484 -0.03471 1.95572 A71 0.89524 -0.00420 0.00000 -0.00896 -0.00898 0.88626 A72 0.90785 -0.00446 0.00000 -0.01131 -0.01130 0.89655 A73 1.90452 -0.00274 0.00000 0.01228 0.01233 1.91685 A74 1.10789 -0.00549 0.00000 -0.00592 -0.00606 1.10183 A75 2.00915 -0.00762 0.00000 -0.03520 -0.03512 1.97403 A76 0.96715 -0.00408 0.00000 -0.00026 -0.00036 0.96679 A77 2.22340 -0.00670 0.00000 -0.03261 -0.03264 2.19076 A78 1.18080 0.00067 0.00000 0.02047 0.02055 1.20135 A79 2.19268 -0.00629 0.00000 -0.03175 -0.03179 2.16090 A80 1.15187 0.00114 0.00000 0.02230 0.02235 1.17422 A81 2.09274 0.00208 0.00000 0.00610 0.00501 2.09774 A82 2.09886 -0.00151 0.00000 -0.00374 -0.00363 2.09523 A83 2.09152 -0.00067 0.00000 -0.00287 -0.00276 2.08876 A84 0.87906 -0.00635 0.00000 -0.01408 -0.01424 0.86481 A85 1.87615 -0.00663 0.00000 -0.02747 -0.02767 1.84848 A86 0.93062 -0.00472 0.00000 -0.00638 -0.00654 0.92408 A87 0.85225 -0.00152 0.00000 0.00418 0.00405 0.85630 A88 2.05677 -0.00045 0.00000 0.01812 0.01790 2.07468 A89 1.01602 -0.00574 0.00000 -0.01350 -0.01352 1.00250 A90 0.74682 -0.00037 0.00000 0.00682 0.00664 0.75346 A91 1.88593 0.00465 0.00000 0.03288 0.03283 1.91876 A92 1.21383 0.00335 0.00000 0.02216 0.02204 1.23587 A93 1.63312 -0.00578 0.00000 -0.02692 -0.02695 1.60618 A94 1.21852 -0.00397 0.00000 -0.00407 -0.00418 1.21434 A95 1.39668 0.00415 0.00000 0.02665 0.02668 1.42336 A96 2.22924 -0.00240 0.00000 0.00853 0.00838 2.23762 A97 1.13915 0.00026 0.00000 -0.01219 -0.01217 1.12698 A98 1.28704 0.00223 0.00000 0.01704 0.01698 1.30403 A99 2.27093 -0.00455 0.00000 -0.01786 -0.01802 2.25290 A100 2.10289 0.00255 0.00000 0.00766 0.00686 2.10975 A101 2.09576 0.00118 0.00000 0.00086 0.00113 2.09690 A102 2.08412 -0.00381 0.00000 -0.00942 -0.00939 2.07473 A103 0.93478 -0.00597 0.00000 -0.01696 -0.01681 0.91797 D1 -3.13131 0.00259 0.00000 0.00860 0.00859 -3.12272 D2 -0.03095 -0.00594 0.00000 -0.03306 -0.03314 -0.06409 D3 -1.90436 -0.00218 0.00000 -0.03848 -0.03868 -1.94304 D4 -0.99473 -0.00587 0.00000 -0.04137 -0.04144 -1.03618 D5 -1.49215 -0.00307 0.00000 -0.04559 -0.04551 -1.53766 D6 0.04278 0.00559 0.00000 0.04436 0.04447 0.08725 D7 -3.14004 -0.00294 0.00000 0.00270 0.00274 -3.13730 D8 1.26973 0.00082 0.00000 -0.00272 -0.00280 1.26693 D9 2.17936 -0.00287 0.00000 -0.00561 -0.00556 2.17379 D10 1.68194 -0.00006 0.00000 -0.00983 -0.00963 1.67231 D11 -0.87631 0.00249 0.00000 0.03788 0.03827 -0.83804 D12 2.22405 -0.00604 0.00000 -0.00378 -0.00345 2.22060 D13 0.35064 -0.00228 0.00000 -0.00920 -0.00899 0.34165 D14 1.26027 -0.00597 0.00000 -0.01209 -0.01176 1.24851 D15 0.76285 -0.00317 0.00000 -0.01631 -0.01582 0.74703 D16 -1.80239 0.00935 0.00000 0.05443 0.05463 -1.74776 D17 1.29797 0.00082 0.00000 0.01277 0.01291 1.31088 D18 -0.57544 0.00458 0.00000 0.00735 0.00737 -0.56808 D19 0.33418 0.00089 0.00000 0.00447 0.00460 0.33879 D20 -0.16323 0.00370 0.00000 0.00024 0.00054 -0.16269 D21 2.55672 0.00238 0.00000 0.00237 0.00273 2.55945 D22 3.03137 0.00411 0.00000 0.00439 0.00468 3.03605 D23 1.99515 0.00594 0.00000 0.01687 0.01725 2.01241 D24 3.03330 0.00097 0.00000 0.00113 0.00125 3.03455 D25 -2.77523 0.00270 0.00000 0.00315 0.00319 -2.77204 D26 2.47173 0.00453 0.00000 0.01563 0.01577 2.48750 D27 -1.93730 -0.00037 0.00000 -0.00663 -0.00624 -1.94354 D28 -2.52779 -0.00250 0.00000 -0.00798 -0.00787 -2.53565 D29 0.43782 -0.00220 0.00000 -0.01719 -0.01706 0.42076 D30 2.58382 0.00307 0.00000 0.01485 0.01488 2.59870 D31 -1.81991 -0.00049 0.00000 -0.00588 -0.00592 -1.82584 D32 1.97814 0.00269 0.00000 0.00316 0.00328 1.98142 D33 2.53477 0.00307 0.00000 0.00866 0.00866 2.54343 D34 3.13760 -0.00227 0.00000 -0.00388 -0.00387 3.13373 D35 -0.04468 -0.00584 0.00000 -0.04681 -0.04695 -0.09163 D36 1.75121 -0.00940 0.00000 -0.05168 -0.05186 1.69935 D37 0.85445 -0.00210 0.00000 -0.03473 -0.03522 0.81923 D38 0.03721 0.00626 0.00000 0.03773 0.03778 0.07499 D39 3.13811 0.00269 0.00000 -0.00520 -0.00530 3.13281 D40 -1.34918 -0.00088 0.00000 -0.01007 -0.01021 -1.35939 D41 -2.24594 0.00643 0.00000 0.00688 0.00643 -2.23951 D42 1.91405 0.00229 0.00000 0.03946 0.03973 1.95378 D43 -1.26824 -0.00129 0.00000 -0.00347 -0.00335 -1.27159 D44 0.52766 -0.00485 0.00000 -0.00834 -0.00826 0.51940 D45 -0.36911 0.00246 0.00000 0.00860 0.00838 -0.36072 D46 1.48966 0.00430 0.00000 0.04842 0.04841 1.53807 D47 -1.69262 0.00072 0.00000 0.00549 0.00532 -1.68730 D48 0.10327 -0.00284 0.00000 0.00062 0.00042 0.10369 D49 -0.79349 0.00446 0.00000 0.01757 0.01706 -0.77643 D50 -2.49185 -0.00429 0.00000 -0.01418 -0.01430 -2.50615 D51 -1.52316 -0.00176 0.00000 -0.00330 -0.00359 -1.52675 D52 -1.97585 -0.00552 0.00000 -0.01348 -0.01393 -1.98979 D53 -3.07344 -0.00141 0.00000 -0.00082 -0.00092 -3.07435 D54 -2.10474 0.00112 0.00000 0.01006 0.00979 -2.09496 D55 -2.55744 -0.00264 0.00000 -0.00012 -0.00055 -2.55799 D56 2.73681 -0.00292 0.00000 -0.00315 -0.00309 2.73373 D57 -2.57768 -0.00039 0.00000 0.00773 0.00762 -2.57006 D58 -3.03037 -0.00415 0.00000 -0.00245 -0.00273 -3.03310 D59 2.50897 0.00027 0.00000 -0.00690 -0.00692 2.50205 D60 -2.50517 -0.00041 0.00000 0.00457 0.00460 -2.50057 D61 -3.11988 -0.00028 0.00000 -0.00088 -0.00088 -3.12076 D62 3.11401 0.00038 0.00000 0.00045 0.00051 3.11452 D63 -1.90014 -0.00030 0.00000 0.01192 0.01203 -1.88811 D64 -2.51484 -0.00018 0.00000 0.00646 0.00655 -2.50829 D65 1.85504 0.00108 0.00000 -0.01108 -0.01112 1.84392 D66 3.12408 0.00040 0.00000 0.00040 0.00040 3.12448 D67 2.50937 0.00053 0.00000 -0.00506 -0.00508 2.50429 D68 2.48042 0.00410 0.00000 0.01605 0.01609 2.49652 D69 1.50913 0.00154 0.00000 0.00452 0.00476 1.51389 D70 1.99868 0.00546 0.00000 0.01666 0.01700 2.01569 D71 3.03592 0.00064 0.00000 0.00081 0.00090 3.03682 D72 2.06462 -0.00192 0.00000 -0.01071 -0.01043 2.05419 D73 2.55418 0.00200 0.00000 0.00142 0.00181 2.55599 D74 -2.77094 0.00320 0.00000 0.00313 0.00316 -2.76778 D75 2.54094 0.00064 0.00000 -0.00840 -0.00817 2.53278 D76 3.03050 0.00456 0.00000 0.00374 0.00407 3.03457 D77 1.90227 0.00088 0.00000 0.00700 0.00658 1.90885 D78 -2.54199 -0.00246 0.00000 -0.00096 -0.00141 -2.54341 D79 -3.02690 -0.00410 0.00000 -0.00236 -0.00271 -3.02961 D80 -1.93782 -0.00612 0.00000 -0.01757 -0.01792 -1.95574 D81 -3.07659 -0.00081 0.00000 -0.00038 -0.00047 -3.07706 D82 2.72170 -0.00244 0.00000 -0.00178 -0.00177 2.71992 D83 -2.47241 -0.00447 0.00000 -0.01699 -0.01698 -2.48939 D84 -2.10194 0.00179 0.00000 0.01140 0.01108 -2.09086 D85 -2.58685 0.00015 0.00000 0.01000 0.00978 -2.57707 D86 -1.49777 -0.00187 0.00000 -0.00521 -0.00543 -1.50320 D87 -0.44044 0.00212 0.00000 0.01853 0.01835 -0.42210 D88 -2.56140 -0.00362 0.00000 -0.01704 -0.01716 -2.57856 D89 1.84548 0.00045 0.00000 0.00391 0.00397 1.84945 D90 -1.98828 -0.00315 0.00000 -0.00480 -0.00497 -1.99326 D91 -2.56629 -0.00264 0.00000 -0.00983 -0.00976 -2.57606 D92 -1.75295 -0.00228 0.00000 -0.00117 -0.00127 -1.75422 D93 1.97283 -0.00025 0.00000 0.01215 0.01201 1.98484 D94 -2.01248 -0.00291 0.00000 -0.00342 -0.00357 -2.01605 D95 -2.57763 -0.00326 0.00000 -0.00912 -0.00912 -2.58675 D96 -1.77546 -0.00243 0.00000 -0.00028 -0.00038 -1.77584 D97 -0.46244 0.00246 0.00000 0.01855 0.01842 -0.44402 D98 -2.54849 -0.00427 0.00000 -0.01673 -0.01690 -2.56538 D99 1.82336 0.00062 0.00000 0.00363 0.00368 1.82704 D100 1.96387 0.00262 0.00000 0.00406 0.00422 1.96809 D101 2.53541 0.00293 0.00000 0.00942 0.00942 2.54482 D102 1.72889 0.00184 0.00000 0.00047 0.00058 1.72946 D103 0.46483 -0.00285 0.00000 -0.01902 -0.01885 0.44598 D104 2.57687 0.00312 0.00000 0.01432 0.01441 2.59128 D105 -1.80215 -0.00108 0.00000 -0.00767 -0.00777 -1.80991 D106 -1.98349 0.00075 0.00000 -0.00947 -0.00928 -1.99278 D107 -0.87866 -0.00288 0.00000 0.00107 0.00090 -0.87776 D108 -0.34711 0.00180 0.00000 0.00807 0.00785 -0.33926 D109 -0.78751 0.00369 0.00000 0.01854 0.01789 -0.76961 D110 0.93236 -0.00293 0.00000 -0.03856 -0.03910 0.89326 D111 -2.19629 0.00611 0.00000 0.00655 0.00610 -2.19019 D112 0.53796 -0.00535 0.00000 -0.00833 -0.00834 0.52962 D113 0.09757 -0.00347 0.00000 0.00214 0.00170 0.09927 D114 1.81743 -0.01008 0.00000 -0.05496 -0.05529 1.76215 D115 -1.31122 -0.00104 0.00000 -0.00985 -0.01009 -1.32131 D116 1.82038 0.00274 0.00000 0.04554 0.04597 1.86635 D117 1.37999 0.00462 0.00000 0.05601 0.05601 1.43600 D118 3.09986 -0.00199 0.00000 -0.00109 -0.00098 3.09888 D119 -0.02880 0.00705 0.00000 0.04402 0.04422 0.01543 D120 -1.25215 -0.00151 0.00000 -0.00393 -0.00378 -1.25592 D121 -1.69254 0.00037 0.00000 0.00654 0.00626 -1.68628 D122 0.02732 -0.00624 0.00000 -0.05056 -0.05073 -0.02340 D123 -3.10133 0.00280 0.00000 -0.00545 -0.00553 -3.10685 D124 -0.58458 0.00512 0.00000 0.00953 0.00942 -0.57516 D125 0.31762 -0.00147 0.00000 -0.00714 -0.00696 0.31066 D126 -1.91861 -0.00177 0.00000 -0.03534 -0.03569 -1.95430 D127 1.25392 0.00164 0.00000 -0.00121 -0.00133 1.25259 D128 -0.15777 0.00307 0.00000 -0.00037 -0.00005 -0.15781 D129 0.74444 -0.00351 0.00000 -0.01704 -0.01643 0.72801 D130 -1.49179 -0.00381 0.00000 -0.04524 -0.04515 -1.53694 D131 1.68074 -0.00041 0.00000 -0.01111 -0.01079 1.66995 D132 -1.82920 0.00923 0.00000 0.05420 0.05447 -1.77472 D133 -0.92700 0.00265 0.00000 0.03753 0.03809 -0.88890 D134 3.11996 0.00235 0.00000 0.00933 0.00937 3.12933 D135 0.00931 0.00575 0.00000 0.04346 0.04373 0.05303 D136 1.29951 0.00022 0.00000 0.00928 0.00943 1.30894 D137 2.20171 -0.00636 0.00000 -0.00739 -0.00695 2.19477 D138 -0.03451 -0.00666 0.00000 -0.03559 -0.03567 -0.07019 D139 3.13801 -0.00326 0.00000 -0.00146 -0.00131 3.13670 Item Value Threshold Converged? Maximum Force 0.023650 0.000450 NO RMS Force 0.004823 0.000300 NO Maximum Displacement 0.056422 0.001800 NO RMS Displacement 0.011554 0.001200 NO Predicted change in Energy=-2.114169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357126 1.752850 -3.165173 2 6 0 -0.093264 0.625026 -2.417767 3 6 0 -0.672356 -0.584540 -2.751300 4 1 0 0.099757 2.688767 -2.924789 5 1 0 0.629840 0.669492 -1.613055 6 1 0 -0.466554 -1.464557 -2.180438 7 1 0 -1.396472 -0.637127 -3.542524 8 1 0 -1.076282 1.715578 -3.962010 9 6 0 1.198106 -0.975732 -3.742475 10 6 0 0.918505 0.174903 -4.457045 11 6 0 1.537564 1.362526 -4.129013 12 1 0 0.687782 -1.891380 -3.971683 13 1 0 0.172252 0.158102 -5.241536 14 1 0 1.338057 2.255934 -4.680947 15 1 0 2.274518 1.388590 -3.350184 16 1 0 1.908783 -0.960403 -2.947222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378486 0.000000 3 C 2.394588 1.381898 0.000000 4 H 1.068863 2.133859 3.367610 0.000000 5 H 2.134675 1.082783 2.136332 2.465584 0.000000 6 H 3.366509 2.135891 1.068957 4.257331 2.465394 7 H 2.633367 2.134587 1.073846 3.698901 3.088049 8 H 1.074022 2.130801 2.630498 1.845533 3.085894 9 C 3.193302 2.446409 2.152692 3.911972 2.750294 10 C 2.405428 2.320549 2.452990 3.055760 2.901074 11 C 2.161294 2.476262 3.251601 2.297033 2.763025 12 H 3.875913 3.058919 2.246584 4.734923 3.482032 13 H 2.671094 2.874402 2.732426 3.431739 3.692801 14 H 2.329015 3.135366 3.979144 2.191990 3.525667 15 H 2.663168 2.656845 3.596661 2.569242 2.497936 16 H 3.541692 2.608084 2.615709 4.073023 2.464194 6 7 8 9 10 6 H 0.000000 7 H 1.845174 0.000000 8 H 3.695812 2.411164 0.000000 9 C 2.334524 2.624208 3.530465 0.000000 10 C 3.128763 2.618180 2.568641 1.383021 0.000000 11 C 3.975656 3.598771 2.642864 2.394179 1.378872 12 H 2.173299 2.470110 4.015241 1.073022 2.135025 13 H 3.522984 2.445389 2.371024 2.141293 1.082867 14 H 4.832310 4.140466 2.576410 3.368082 2.134677 15 H 4.125800 4.197224 3.421858 2.627275 2.130011 16 H 2.546440 3.373960 4.135370 1.066642 2.132870 11 12 13 14 15 11 C 0.000000 12 H 3.366717 0.000000 13 H 2.133641 2.465496 0.000000 14 H 1.068930 4.257478 2.464601 0.000000 15 H 1.072546 3.696240 3.083964 1.843956 0.000000 16 H 2.632571 1.845828 3.087146 3.698155 2.411204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991403 -1.228816 0.201045 2 6 0 -0.184544 -1.044847 -0.494315 3 6 0 -1.372010 -0.844089 0.183374 4 1 0 1.917118 -1.367641 -0.314946 5 1 0 -0.166508 -0.980645 -1.575043 6 1 0 -2.286380 -0.693640 -0.349506 7 1 0 -1.401385 -0.913704 1.254559 8 1 0 0.979021 -1.297169 1.272819 9 6 0 -0.993352 1.243004 -0.183701 10 6 0 0.191163 1.020516 0.494657 11 6 0 1.369991 0.860445 -0.202503 12 1 0 -1.916950 1.328573 0.355763 13 1 0 0.187588 0.917669 1.572623 14 1 0 2.293495 0.699077 0.311024 15 1 0 1.381255 0.956232 -1.270704 16 1 0 -1.003154 1.313974 -1.247934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948327 4.4379459 2.7333800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1400006976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.519121747 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 2.0001 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 0.025869044 -0.009238298 0.029193783 2 6 -0.093619204 0.023623339 0.069322989 3 6 0.031763804 0.014927344 0.022740063 4 1 -0.012405856 0.005736714 0.008145065 5 1 -0.006039931 -0.000095432 -0.005228911 6 1 -0.012063730 0.000513550 0.008035435 7 1 -0.000365302 -0.002843256 0.002949309 8 1 0.000940169 0.004269285 0.001798091 9 6 -0.038962041 0.011503830 -0.028615791 10 6 0.098352145 -0.028396658 -0.072717819 11 6 -0.032794127 -0.012644783 -0.022721627 12 1 0.016296779 -0.004905926 -0.009313583 13 1 0.006828811 -0.000933116 0.005189421 14 1 0.011603173 -0.000528350 -0.008034161 15 1 0.000428676 0.003006171 -0.001520774 16 1 0.004167591 -0.003994415 0.000778510 ------------------------------------------------------------------- Cartesian Forces: Max 0.098352145 RMS 0.028407241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020565159 RMS 0.004043844 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 --- -0.03458 -0.00004 0.00335 0.00428 0.00706 Eigenvalues --- 0.00791 0.00822 0.00901 0.00902 0.00947 Eigenvalues --- 0.01013 0.01117 0.01158 0.01237 0.01298 Eigenvalues --- 0.01561 0.01599 0.02095 0.02182 0.03207 Eigenvalues --- 0.03521 0.03592 0.03910 0.04531 0.04761 Eigenvalues --- 0.05040 0.05268 0.06548 0.12894 0.17880 Eigenvalues --- 0.18606 0.18870 0.19839 0.23672 0.24641 Eigenvalues --- 0.24895 0.25842 0.27785 0.30297 0.31344 Eigenvalues --- 0.31745 0.32762 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27564 0.24917 -0.19759 0.16837 0.16528 D118 D138 D1 D119 D2 1 -0.14869 -0.14202 -0.14178 -0.14004 -0.13853 RFO step: Lambda0=6.960150762D-06 Lambda=-4.87931475D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.01054226 RMS(Int)= 0.00026700 Iteration 2 RMS(Cart)= 0.00012561 RMS(Int)= 0.00022634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60496 -0.00916 0.00000 -0.01318 -0.01308 2.59188 R2 2.01986 -0.00248 0.00000 -0.00029 -0.00031 2.01955 R3 2.02961 0.00256 0.00000 0.00298 0.00280 2.03241 R4 4.54560 0.00980 0.00000 0.06671 0.06670 4.61230 R5 4.08425 0.00160 0.00000 -0.00483 -0.00416 4.08010 R6 5.04764 0.00739 0.00000 0.07289 0.07264 5.12027 R7 4.40120 0.00647 0.00000 0.03339 0.03358 4.43478 R8 2.61141 -0.01024 0.00000 -0.01271 -0.01240 2.59901 R9 2.04616 -0.00861 0.00000 -0.01387 -0.01399 2.03218 R10 4.62304 0.00863 0.00000 0.05888 0.05893 4.68197 R11 4.38520 0.02057 0.00000 0.12537 0.12487 4.51007 R12 4.67946 0.00768 0.00000 0.05215 0.05216 4.73162 R13 5.02071 0.00321 0.00000 0.02281 0.02273 5.04344 R14 4.92856 0.00574 0.00000 0.03898 0.03887 4.96743 R15 2.02004 -0.00266 0.00000 0.00003 -0.00001 2.02003 R16 2.02927 0.00275 0.00000 0.00283 0.00267 2.03195 R17 4.06800 0.00175 0.00000 -0.00971 -0.00904 4.05896 R18 4.63548 0.00793 0.00000 0.05418 0.05413 4.68961 R19 4.24543 0.00835 0.00000 0.04778 0.04777 4.29320 R20 5.16354 0.00515 0.00000 0.05967 0.05942 5.22296 R21 4.94297 -0.00379 0.00000 -0.03438 -0.03434 4.90863 R22 4.34076 0.00694 0.00000 0.03823 0.03842 4.37918 R23 5.19730 0.00642 0.00000 0.06455 0.06438 5.26168 R24 5.22136 0.00538 0.00000 0.05935 0.05914 5.28050 R25 4.41161 0.00685 0.00000 0.03158 0.03177 4.44338 R26 4.95904 -0.00550 0.00000 -0.03918 -0.03913 4.91991 R27 4.94764 0.00476 0.00000 0.03314 0.03300 4.98065 R28 4.85403 0.00552 0.00000 0.03875 0.03866 4.89269 R29 4.99429 -0.00566 0.00000 -0.03866 -0.03864 4.95565 R30 2.61353 -0.01102 0.00000 -0.01512 -0.01490 2.59863 R31 2.02772 -0.00527 0.00000 -0.00401 -0.00394 2.02378 R32 2.01566 0.00559 0.00000 0.00752 0.00739 2.02305 R33 2.60569 -0.00975 0.00000 -0.01390 -0.01364 2.59205 R34 2.04632 -0.00863 0.00000 -0.01384 -0.01393 2.03239 R35 2.01998 -0.00228 0.00000 -0.00014 -0.00023 2.01975 R36 2.02682 0.00144 0.00000 0.00228 0.00207 2.02889 A1 2.10905 0.00205 0.00000 0.00957 0.00907 2.11812 A2 2.09675 0.00069 0.00000 -0.00031 -0.00029 2.09646 A3 1.46566 0.00306 0.00000 0.01760 0.01765 1.48331 A4 1.97173 0.00357 0.00000 0.02456 0.02443 1.99616 A5 2.07540 -0.00291 0.00000 -0.01110 -0.01103 2.06436 A6 2.05839 -0.00019 0.00000 0.01177 0.01152 2.06991 A7 2.23050 -0.00178 0.00000 0.00412 0.00399 2.23449 A8 1.20907 0.00301 0.00000 0.02108 0.02088 1.22995 A9 1.08745 0.00027 0.00000 -0.00254 -0.00265 1.08480 A10 1.58280 -0.00459 0.00000 -0.02050 -0.02048 1.56232 A11 0.93499 -0.00396 0.00000 -0.01207 -0.01210 0.92289 A12 0.89153 -0.00544 0.00000 -0.01867 -0.01872 0.87280 A13 1.02254 -0.00479 0.00000 -0.01683 -0.01676 1.00578 A14 2.10024 0.00105 0.00000 0.00740 0.00657 2.10681 A15 2.09115 -0.00089 0.00000 -0.00511 -0.00521 2.08594 A16 1.92069 -0.00597 0.00000 -0.02803 -0.02792 1.89277 A17 1.31313 -0.00269 0.00000 -0.02327 -0.02331 1.28982 A18 2.13438 -0.00514 0.00000 -0.02869 -0.02863 2.10575 A19 2.08883 -0.00071 0.00000 -0.00579 -0.00592 2.08291 A20 1.94967 -0.00603 0.00000 -0.03196 -0.03191 1.91776 A21 2.14160 -0.00537 0.00000 -0.03087 -0.03088 2.11072 A22 1.94970 -0.00206 0.00000 -0.00456 -0.00444 1.94526 A23 1.21734 0.00117 0.00000 0.01125 0.01124 1.22858 A24 1.22727 0.00073 0.00000 0.01143 0.01135 1.23862 A25 1.01577 -0.00584 0.00000 -0.01619 -0.01619 0.99958 A26 1.07876 -0.00389 0.00000 -0.00929 -0.00937 1.06939 A27 0.87469 -0.00343 0.00000 -0.01419 -0.01408 0.86062 A28 0.88795 -0.00337 0.00000 -0.01657 -0.01637 0.87158 A29 1.08740 -0.00393 0.00000 -0.01118 -0.01124 1.07616 A30 0.95126 -0.00289 0.00000 -0.00411 -0.00419 0.94707 A31 2.10716 0.00167 0.00000 0.00781 0.00721 2.11437 A32 2.09818 0.00130 0.00000 0.00087 0.00084 2.09903 A33 1.96770 0.00324 0.00000 0.02746 0.02733 1.99503 A34 1.42280 0.00379 0.00000 0.02168 0.02176 1.44456 A35 2.07487 -0.00322 0.00000 -0.01144 -0.01144 2.06343 A36 2.09598 -0.00029 0.00000 0.01164 0.01141 2.10739 A37 1.26049 0.00338 0.00000 0.02094 0.02074 1.28123 A38 2.27962 -0.00197 0.00000 0.00431 0.00416 2.28378 A39 1.29919 0.00186 0.00000 0.01593 0.01589 1.31508 A40 1.55031 -0.00436 0.00000 -0.01807 -0.01802 1.53229 A41 1.10430 0.00049 0.00000 -0.00092 -0.00101 1.10330 A42 2.21828 -0.00340 0.00000 -0.01345 -0.01368 2.20460 A43 0.87784 -0.00557 0.00000 -0.01733 -0.01740 0.86044 A44 0.93938 -0.00468 0.00000 -0.01232 -0.01236 0.92702 A45 0.86641 -0.00125 0.00000 -0.00256 -0.00274 0.86367 A46 1.01913 -0.00535 0.00000 -0.01662 -0.01656 1.00257 A47 0.76454 -0.00070 0.00000 0.00012 -0.00011 0.76443 A48 1.23001 -0.00318 0.00000 -0.01000 -0.01011 1.21990 A49 0.89841 -0.00446 0.00000 -0.01399 -0.01396 0.88445 A50 0.92517 -0.00410 0.00000 -0.01094 -0.01097 0.91419 A51 0.86638 -0.00134 0.00000 -0.00222 -0.00242 0.86395 A52 2.00753 0.00085 0.00000 0.02014 0.01988 2.02741 A53 0.87013 -0.00538 0.00000 -0.01723 -0.01730 0.85283 A54 1.00020 -0.00488 0.00000 -0.01546 -0.01540 0.98481 A55 1.22338 -0.00336 0.00000 -0.01002 -0.01015 1.21324 A56 1.43092 0.00348 0.00000 0.02025 0.02028 1.45120 A57 2.18656 -0.00090 0.00000 0.01246 0.01228 2.19884 A58 1.10606 0.00022 0.00000 -0.00068 -0.00079 1.10527 A59 0.75397 -0.00048 0.00000 0.00071 0.00050 0.75447 A60 1.95601 0.00384 0.00000 0.02758 0.02747 1.98348 A61 1.18653 0.00397 0.00000 0.02781 0.02758 1.21411 A62 1.55004 -0.00465 0.00000 -0.01693 -0.01692 1.53312 A63 1.21979 0.00296 0.00000 0.02319 0.02315 1.24294 A64 2.21441 -0.00385 0.00000 -0.01266 -0.01292 2.20149 A65 2.09837 0.00281 0.00000 0.01313 0.01228 2.11065 A66 2.10361 0.00079 0.00000 -0.00085 -0.00097 2.10263 A67 2.08105 -0.00353 0.00000 -0.01149 -0.01149 2.06956 A68 1.03061 -0.00605 0.00000 -0.01809 -0.01800 1.01261 A69 1.10063 -0.00415 0.00000 -0.01213 -0.01216 1.08847 A70 1.95572 -0.00590 0.00000 -0.03187 -0.03169 1.92403 A71 0.88626 -0.00347 0.00000 -0.01561 -0.01542 0.87084 A72 0.89655 -0.00367 0.00000 -0.01751 -0.01728 0.87927 A73 1.91685 -0.00209 0.00000 -0.00440 -0.00426 1.91259 A74 1.10183 -0.00426 0.00000 -0.01226 -0.01231 1.08952 A75 1.97403 -0.00641 0.00000 -0.03319 -0.03306 1.94097 A76 0.96679 -0.00304 0.00000 -0.00533 -0.00544 0.96135 A77 2.19076 -0.00585 0.00000 -0.03397 -0.03390 2.15686 A78 1.20135 0.00084 0.00000 0.01148 0.01140 1.21275 A79 2.16090 -0.00549 0.00000 -0.03236 -0.03230 2.12860 A80 1.17422 0.00121 0.00000 0.01310 0.01301 1.18723 A81 2.09774 0.00170 0.00000 0.01020 0.00930 2.10704 A82 2.09523 -0.00137 0.00000 -0.00715 -0.00732 2.08791 A83 2.08876 -0.00074 0.00000 -0.00573 -0.00591 2.08285 A84 0.86481 -0.00499 0.00000 -0.01645 -0.01651 0.84831 A85 1.84848 -0.00555 0.00000 -0.02477 -0.02488 1.82360 A86 0.92408 -0.00363 0.00000 -0.01058 -0.01062 0.91346 A87 0.85630 -0.00121 0.00000 -0.00216 -0.00235 0.85395 A88 2.07468 -0.00005 0.00000 0.01073 0.01051 2.08519 A89 1.00250 -0.00443 0.00000 -0.01472 -0.01467 0.98783 A90 0.75346 -0.00031 0.00000 0.00083 0.00061 0.75407 A91 1.91876 0.00429 0.00000 0.02986 0.02977 1.94853 A92 1.23587 0.00285 0.00000 0.01905 0.01885 1.25472 A93 1.60618 -0.00480 0.00000 -0.02287 -0.02285 1.58332 A94 1.21434 -0.00314 0.00000 -0.00935 -0.00949 1.20486 A95 1.42336 0.00363 0.00000 0.02186 0.02192 1.44528 A96 2.23762 -0.00158 0.00000 0.00424 0.00408 2.24170 A97 1.12698 -0.00007 0.00000 -0.00578 -0.00580 1.12118 A98 1.30403 0.00204 0.00000 0.01474 0.01471 1.31873 A99 2.25290 -0.00392 0.00000 -0.01832 -0.01854 2.23437 A100 2.10975 0.00206 0.00000 0.00940 0.00885 2.11860 A101 2.09690 0.00079 0.00000 -0.00009 0.00005 2.09694 A102 2.07473 -0.00304 0.00000 -0.01110 -0.01114 2.06359 A103 0.91797 -0.00459 0.00000 -0.01558 -0.01548 0.90249 D1 -3.12272 0.00225 0.00000 0.01068 0.01082 -3.11190 D2 -0.06409 -0.00550 0.00000 -0.03854 -0.03858 -0.10267 D3 -1.94304 -0.00246 0.00000 -0.02743 -0.02769 -1.97073 D4 -1.03618 -0.00535 0.00000 -0.03707 -0.03716 -1.07333 D5 -1.53766 -0.00328 0.00000 -0.03557 -0.03554 -1.57319 D6 0.08725 0.00540 0.00000 0.04272 0.04293 0.13018 D7 -3.13730 -0.00235 0.00000 -0.00650 -0.00647 3.13941 D8 1.26693 0.00069 0.00000 0.00461 0.00442 1.27135 D9 2.17379 -0.00221 0.00000 -0.00503 -0.00505 2.16875 D10 1.67231 -0.00013 0.00000 -0.00353 -0.00343 1.66889 D11 -0.83804 0.00297 0.00000 0.03163 0.03213 -0.80591 D12 2.22060 -0.00477 0.00000 -0.01759 -0.01727 2.20333 D13 0.34165 -0.00173 0.00000 -0.00647 -0.00638 0.33526 D14 1.24851 -0.00463 0.00000 -0.01611 -0.01585 1.23266 D15 0.74703 -0.00255 0.00000 -0.01462 -0.01423 0.73280 D16 -1.74776 0.00840 0.00000 0.05200 0.05235 -1.69540 D17 1.31088 0.00065 0.00000 0.00278 0.00295 1.31383 D18 -0.56808 0.00369 0.00000 0.01389 0.01384 -0.55423 D19 0.33879 0.00079 0.00000 0.00425 0.00437 0.34316 D20 -0.16269 0.00287 0.00000 0.00574 0.00599 -0.15670 D21 2.55945 0.00198 0.00000 0.00537 0.00563 2.56508 D22 3.03605 0.00315 0.00000 0.00525 0.00550 3.04155 D23 2.01241 0.00505 0.00000 0.02253 0.02266 2.03506 D24 3.03455 0.00085 0.00000 0.00358 0.00370 3.03825 D25 -2.77204 0.00202 0.00000 0.00346 0.00357 -2.76847 D26 2.48750 0.00392 0.00000 0.02074 0.02073 2.50823 D27 -1.94354 -0.00005 0.00000 -0.00049 -0.00016 -1.94370 D28 -2.53565 -0.00184 0.00000 -0.00679 -0.00669 -2.54234 D29 0.42076 -0.00210 0.00000 -0.01669 -0.01659 0.40417 D30 2.59870 0.00255 0.00000 0.01306 0.01302 2.61173 D31 -1.82584 -0.00051 0.00000 -0.00439 -0.00445 -1.83029 D32 1.98142 0.00213 0.00000 0.00655 0.00661 1.98803 D33 2.54343 0.00245 0.00000 0.00924 0.00920 2.55263 D34 3.13373 -0.00190 0.00000 -0.00638 -0.00653 3.12720 D35 -0.09163 -0.00568 0.00000 -0.04557 -0.04583 -0.13746 D36 1.69935 -0.00832 0.00000 -0.04934 -0.04968 1.64968 D37 0.81923 -0.00262 0.00000 -0.02885 -0.02942 0.78981 D38 0.07499 0.00585 0.00000 0.04274 0.04275 0.11774 D39 3.13281 0.00206 0.00000 0.00356 0.00346 3.13627 D40 -1.35939 -0.00058 0.00000 -0.00022 -0.00039 -1.35978 D41 -2.23951 0.00512 0.00000 0.02028 0.01987 -2.21965 D42 1.95378 0.00259 0.00000 0.02855 0.02888 1.98265 D43 -1.27159 -0.00119 0.00000 -0.01064 -0.01042 -1.28201 D44 0.51940 -0.00384 0.00000 -0.01441 -0.01427 0.50513 D45 -0.36072 0.00186 0.00000 0.00608 0.00599 -0.35474 D46 1.53807 0.00423 0.00000 0.03832 0.03834 1.57641 D47 -1.68730 0.00045 0.00000 -0.00086 -0.00096 -1.68825 D48 0.10369 -0.00220 0.00000 -0.00464 -0.00481 0.09888 D49 -0.77643 0.00350 0.00000 0.01585 0.01545 -0.76098 D50 -2.50615 -0.00368 0.00000 -0.01894 -0.01890 -2.52505 D51 -1.52675 -0.00176 0.00000 -0.01156 -0.01171 -1.53846 D52 -1.98979 -0.00470 0.00000 -0.01893 -0.01915 -2.00894 D53 -3.07435 -0.00115 0.00000 -0.00371 -0.00378 -3.07813 D54 -2.09496 0.00078 0.00000 0.00367 0.00340 -2.09155 D55 -2.55799 -0.00216 0.00000 -0.00371 -0.00403 -2.56202 D56 2.73373 -0.00216 0.00000 -0.00401 -0.00399 2.72974 D57 -2.57006 -0.00023 0.00000 0.00337 0.00319 -2.56687 D58 -3.03310 -0.00317 0.00000 -0.00400 -0.00424 -3.03734 D59 2.50205 -0.00006 0.00000 -0.00742 -0.00740 2.49466 D60 -2.50057 -0.00008 0.00000 0.00495 0.00497 -2.49560 D61 -3.12076 -0.00024 0.00000 -0.00117 -0.00115 -3.12191 D62 3.11452 0.00031 0.00000 0.00082 0.00088 3.11540 D63 -1.88811 0.00030 0.00000 0.01320 0.01325 -1.87486 D64 -2.50829 0.00014 0.00000 0.00708 0.00713 -2.50117 D65 1.84392 0.00032 0.00000 -0.01203 -0.01201 1.83191 D66 3.12448 0.00030 0.00000 0.00035 0.00035 3.12483 D67 2.50429 0.00015 0.00000 -0.00577 -0.00577 2.49852 D68 2.49652 0.00354 0.00000 0.01994 0.01985 2.51637 D69 1.51389 0.00161 0.00000 0.01240 0.01251 1.52640 D70 2.01569 0.00465 0.00000 0.02107 0.02118 2.03687 D71 3.03682 0.00058 0.00000 0.00295 0.00303 3.03985 D72 2.05419 -0.00134 0.00000 -0.00459 -0.00430 2.04989 D73 2.55599 0.00170 0.00000 0.00408 0.00436 2.56035 D74 -2.76778 0.00235 0.00000 0.00330 0.00338 -2.76440 D75 2.53278 0.00043 0.00000 -0.00424 -0.00395 2.52882 D76 3.03457 0.00346 0.00000 0.00442 0.00471 3.03928 D77 1.90885 0.00044 0.00000 0.00127 0.00092 1.90977 D78 -2.54341 -0.00206 0.00000 -0.00429 -0.00462 -2.54803 D79 -3.02961 -0.00313 0.00000 -0.00344 -0.00375 -3.03336 D80 -1.95574 -0.00521 0.00000 -0.02298 -0.02308 -1.97882 D81 -3.07706 -0.00071 0.00000 -0.00298 -0.00308 -3.08014 D82 2.71992 -0.00178 0.00000 -0.00213 -0.00221 2.71772 D83 -2.48939 -0.00386 0.00000 -0.02167 -0.02154 -2.51093 D84 -2.09086 0.00123 0.00000 0.00458 0.00426 -2.08660 D85 -2.57707 0.00017 0.00000 0.00543 0.00513 -2.57194 D86 -1.50320 -0.00191 0.00000 -0.01411 -0.01420 -1.51740 D87 -0.42210 0.00204 0.00000 0.01746 0.01732 -0.40478 D88 -2.57856 -0.00301 0.00000 -0.01512 -0.01512 -2.59368 D89 1.84945 0.00042 0.00000 0.00213 0.00223 1.85168 D90 -1.99326 -0.00257 0.00000 -0.00890 -0.00899 -2.00224 D91 -2.57606 -0.00217 0.00000 -0.01016 -0.01006 -2.58612 D92 -1.75422 -0.00184 0.00000 -0.00637 -0.00641 -1.76063 D93 1.98484 0.00006 0.00000 0.00674 0.00654 1.99138 D94 -2.01605 -0.00228 0.00000 -0.00658 -0.00665 -2.02270 D95 -2.58675 -0.00257 0.00000 -0.00931 -0.00927 -2.59601 D96 -1.77584 -0.00186 0.00000 -0.00474 -0.00479 -1.78063 D97 -0.44402 0.00237 0.00000 0.01885 0.01876 -0.42526 D98 -2.56538 -0.00350 0.00000 -0.01603 -0.01607 -2.58145 D99 1.82704 0.00055 0.00000 0.00250 0.00258 1.82962 D100 1.96809 0.00217 0.00000 0.00766 0.00774 1.97583 D101 2.54482 0.00237 0.00000 0.00959 0.00954 2.55436 D102 1.72946 0.00149 0.00000 0.00500 0.00506 1.73453 D103 0.44598 -0.00263 0.00000 -0.01935 -0.01923 0.42674 D104 2.59128 0.00260 0.00000 0.01282 0.01283 2.60410 D105 -1.80991 -0.00099 0.00000 -0.00651 -0.00664 -1.81655 D106 -1.99278 0.00044 0.00000 -0.00411 -0.00386 -1.99664 D107 -0.87776 -0.00217 0.00000 -0.00365 -0.00388 -0.88164 D108 -0.33926 0.00133 0.00000 0.00427 0.00420 -0.33506 D109 -0.76961 0.00293 0.00000 0.01588 0.01534 -0.75427 D110 0.89326 -0.00344 0.00000 -0.03496 -0.03560 0.85766 D111 -2.19019 0.00483 0.00000 0.01876 0.01832 -2.17187 D112 0.52962 -0.00429 0.00000 -0.01567 -0.01559 0.51403 D113 0.09927 -0.00269 0.00000 -0.00406 -0.00445 0.09482 D114 1.76215 -0.00907 0.00000 -0.05491 -0.05539 1.70675 D115 -1.32131 -0.00079 0.00000 -0.00119 -0.00147 -1.32277 D116 1.86635 0.00314 0.00000 0.03493 0.03544 1.90179 D117 1.43600 0.00474 0.00000 0.04654 0.04658 1.48258 D118 3.09888 -0.00163 0.00000 -0.00431 -0.00436 3.09452 D119 0.01543 0.00664 0.00000 0.04941 0.04956 0.06499 D120 -1.25592 -0.00142 0.00000 -0.01259 -0.01231 -1.26824 D121 -1.68628 0.00018 0.00000 -0.00099 -0.00117 -1.68745 D122 -0.02340 -0.00619 0.00000 -0.05183 -0.05211 -0.07552 D123 -3.10685 0.00208 0.00000 0.00189 0.00181 -3.10504 D124 -0.57516 0.00407 0.00000 0.01579 0.01560 -0.55956 D125 0.31066 -0.00106 0.00000 -0.00312 -0.00309 0.30757 D126 -1.95430 -0.00216 0.00000 -0.02539 -0.02583 -1.98013 D127 1.25259 0.00136 0.00000 0.00745 0.00721 1.25980 D128 -0.15781 0.00238 0.00000 0.00467 0.00496 -0.15285 D129 0.72801 -0.00275 0.00000 -0.01424 -0.01373 0.71428 D130 -1.53694 -0.00385 0.00000 -0.03652 -0.03648 -1.57342 D131 1.66995 -0.00033 0.00000 -0.00368 -0.00343 1.66651 D132 -1.77472 0.00835 0.00000 0.05276 0.05320 -1.72152 D133 -0.88890 0.00322 0.00000 0.03384 0.03451 -0.85439 D134 3.12933 0.00213 0.00000 0.01157 0.01177 3.14110 D135 0.05303 0.00564 0.00000 0.04441 0.04481 0.09785 D136 1.30894 0.00009 0.00000 -0.00082 -0.00062 1.30833 D137 2.19477 -0.00505 0.00000 -0.01973 -0.01930 2.17546 D138 -0.07019 -0.00614 0.00000 -0.04200 -0.04205 -0.11224 D139 3.13670 -0.00262 0.00000 -0.00916 -0.00901 3.12769 Item Value Threshold Converged? Maximum Force 0.020565 0.000450 NO RMS Force 0.004044 0.000300 NO Maximum Displacement 0.051665 0.001800 NO RMS Displacement 0.010572 0.001200 NO Predicted change in Energy=-2.096694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349702 1.752532 -3.149973 2 6 0 -0.113027 0.633644 -2.392828 3 6 0 -0.662364 -0.578490 -2.739968 4 1 0 0.093428 2.693704 -2.905131 5 1 0 0.603908 0.677438 -1.592495 6 1 0 -0.471933 -1.457525 -2.162307 7 1 0 -1.384227 -0.638667 -3.534624 8 1 0 -1.063183 1.719050 -3.954045 9 6 0 1.187958 -0.974800 -3.756210 10 6 0 0.939539 0.165781 -4.483093 11 6 0 1.527380 1.356873 -4.140785 12 1 0 0.697913 -1.896837 -3.994146 13 1 0 0.199592 0.148381 -5.263392 14 1 0 1.342146 2.249609 -4.698511 15 1 0 2.258252 1.391282 -3.355069 16 1 0 1.897433 -0.963946 -2.954583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371566 0.000000 3 C 2.387367 1.375334 0.000000 4 H 1.068698 2.132821 3.362402 0.000000 5 H 2.119183 1.075382 2.120729 2.459457 0.000000 6 H 3.360787 2.134231 1.068952 4.254894 2.457679 7 H 2.633635 2.130358 1.075261 3.699246 3.075171 8 H 1.075504 2.125629 2.629321 1.840630 3.072631 9 C 3.189085 2.477592 2.147907 3.921766 2.784361 10 C 2.440723 2.386628 2.481636 3.097783 2.954656 11 C 2.159095 2.503866 3.240817 2.317364 2.794318 12 H 3.889476 3.102446 2.271862 4.756513 3.521882 13 H 2.709533 2.928028 2.763870 3.471503 3.730798 14 H 2.346787 3.169392 3.981468 2.229962 3.558659 15 H 2.640831 2.668873 3.576079 2.566166 2.520534 16 H 3.530871 2.628652 2.597537 4.078637 2.494521 6 7 8 9 10 6 H 0.000000 7 H 1.840126 0.000000 8 H 3.694662 2.416157 0.000000 9 C 2.351338 2.603502 3.516192 0.000000 10 C 3.164399 2.635644 2.589099 1.375135 0.000000 11 C 3.979002 3.581489 2.622415 2.387426 1.371652 12 H 2.217469 2.475774 4.022152 1.070939 2.133506 13 H 3.556207 2.473169 2.403330 2.123676 1.075497 14 H 4.844177 4.138826 2.573195 3.362814 2.133268 15 H 4.122170 4.173797 3.390890 2.627696 2.124450 16 H 2.546610 3.348365 4.118572 1.070550 2.128423 11 12 13 14 15 11 C 0.000000 12 H 3.360973 0.000000 13 H 2.117480 2.458094 0.000000 14 H 1.068807 4.254900 2.457576 0.000000 15 H 1.073642 3.695240 3.069948 1.838698 0.000000 16 H 2.632530 1.841148 3.074172 3.698183 2.416128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967163 -1.244340 0.213094 2 6 0 -0.209661 -1.085608 -0.473261 3 6 0 -1.381273 -0.815360 0.194448 4 1 0 1.888124 -1.427913 -0.297051 5 1 0 -0.195698 -1.051458 -1.548010 6 1 0 -2.299899 -0.677458 -0.334483 7 1 0 -1.413245 -0.850080 1.268673 8 1 0 0.964676 -1.277781 1.288075 9 6 0 -0.969367 1.256251 -0.195760 10 6 0 0.216008 1.063215 0.474031 11 6 0 1.379902 0.831501 -0.213783 12 1 0 -1.887207 1.394770 0.338367 13 1 0 0.214705 0.990798 1.547086 14 1 0 2.307103 0.680524 0.295975 15 1 0 1.392972 0.887744 -1.285871 16 1 0 -0.988174 1.296888 -1.265374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5677692 4.4199724 2.7081742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8125394340 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.540071390 A.U. after 13 cycles Convg = 0.2544D-08 -V/T = 2.0000 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 0.024361041 -0.004335951 0.019196933 2 6 -0.078377870 0.020252152 0.059294674 3 6 0.028367392 0.007024742 0.015285822 4 1 -0.011141783 0.005416585 0.008073899 5 1 -0.003014828 0.000456130 0.000124291 6 1 -0.010684456 0.000456683 0.007772986 7 1 -0.000086907 -0.002277702 0.003606660 8 1 0.001080632 0.003969161 0.002624403 9 6 -0.034765887 0.006642725 -0.016609522 10 6 0.082128912 -0.023838258 -0.063006550 11 6 -0.028908757 -0.005477417 -0.015419660 12 1 0.014083098 -0.005407184 -0.009347235 13 1 0.003605786 -0.001177028 -0.000204116 14 1 0.010226066 -0.000519056 -0.007906556 15 1 0.000441156 0.002589598 -0.002134752 16 1 0.002686404 -0.003775183 -0.001351277 ------------------------------------------------------------------- Cartesian Forces: Max 0.082128912 RMS 0.023729926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016978082 RMS 0.003174121 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 --- -0.03452 0.00117 0.00335 0.00428 0.00715 Eigenvalues --- 0.00790 0.00822 0.00900 0.00904 0.00953 Eigenvalues --- 0.01012 0.01117 0.01154 0.01236 0.01296 Eigenvalues --- 0.01558 0.01596 0.02086 0.02173 0.03009 Eigenvalues --- 0.03507 0.03575 0.03896 0.04518 0.04746 Eigenvalues --- 0.05030 0.05254 0.06501 0.12862 0.17909 Eigenvalues --- 0.18567 0.18845 0.19799 0.23643 0.24644 Eigenvalues --- 0.24835 0.25817 0.27755 0.30247 0.31314 Eigenvalues --- 0.31720 0.32731 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27703 0.25044 -0.19823 0.16874 0.16574 D118 D1 D138 D119 D2 1 -0.14888 -0.14172 -0.14103 -0.13942 -0.13770 RFO step: Lambda0=1.218745562D-06 Lambda=-4.02103811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.01064961 RMS(Int)= 0.00024258 Iteration 2 RMS(Cart)= 0.00011629 RMS(Int)= 0.00021181 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59188 -0.00512 0.00000 -0.00471 -0.00454 2.58735 R2 2.01955 -0.00137 0.00000 0.00053 0.00053 2.02007 R3 2.03241 0.00145 0.00000 0.00168 0.00153 2.03394 R4 4.61230 0.00868 0.00000 0.06505 0.06505 4.67735 R5 4.08010 0.00097 0.00000 -0.01096 -0.01048 4.06962 R6 5.12027 0.00755 0.00000 0.07878 0.07856 5.19883 R7 4.43478 0.00516 0.00000 0.03013 0.03027 4.46505 R8 2.59901 -0.00587 0.00000 -0.00479 -0.00444 2.59457 R9 2.03218 -0.00509 0.00000 -0.00617 -0.00624 2.02594 R10 4.68197 0.00774 0.00000 0.05786 0.05789 4.73986 R11 4.51007 0.01698 0.00000 0.12450 0.12420 4.63427 R12 4.73162 0.00689 0.00000 0.05053 0.05053 4.78215 R13 5.04344 0.00295 0.00000 0.02093 0.02090 5.06434 R14 4.96743 0.00503 0.00000 0.03858 0.03854 5.00598 R15 2.02003 -0.00143 0.00000 0.00083 0.00081 2.02084 R16 2.03195 0.00158 0.00000 0.00155 0.00140 2.03335 R17 4.05896 0.00098 0.00000 -0.01416 -0.01369 4.04527 R18 4.68961 0.00714 0.00000 0.05327 0.05324 4.74286 R19 4.29320 0.00684 0.00000 0.04585 0.04582 4.33902 R20 5.22296 0.00582 0.00000 0.06656 0.06633 5.28929 R21 4.90863 -0.00347 0.00000 -0.03618 -0.03621 4.87242 R22 4.37918 0.00565 0.00000 0.03573 0.03587 4.41505 R23 5.26168 0.00671 0.00000 0.07040 0.07023 5.33191 R24 5.28050 0.00588 0.00000 0.06473 0.06453 5.34502 R25 4.44338 0.00534 0.00000 0.02860 0.02874 4.47213 R26 4.91991 -0.00460 0.00000 -0.04053 -0.04057 4.87933 R27 4.98065 0.00421 0.00000 0.03206 0.03203 5.01267 R28 4.89269 0.00488 0.00000 0.03786 0.03785 4.93054 R29 4.95565 -0.00477 0.00000 -0.04147 -0.04154 4.91410 R30 2.59863 -0.00623 0.00000 -0.00564 -0.00536 2.59327 R31 2.02378 -0.00302 0.00000 -0.00160 -0.00150 2.02228 R32 2.02305 0.00333 0.00000 0.00472 0.00460 2.02765 R33 2.59205 -0.00557 0.00000 -0.00516 -0.00481 2.58723 R34 2.03239 -0.00511 0.00000 -0.00628 -0.00634 2.02606 R35 2.01975 -0.00119 0.00000 0.00070 0.00064 2.02039 R36 2.02889 0.00091 0.00000 0.00148 0.00126 2.03015 A1 2.11812 0.00148 0.00000 0.00637 0.00573 2.12385 A2 2.09646 0.00025 0.00000 -0.00060 -0.00060 2.09586 A3 1.48331 0.00245 0.00000 0.01867 0.01869 1.50200 A4 1.99616 0.00307 0.00000 0.02523 0.02510 2.02126 A5 2.06436 -0.00200 0.00000 -0.00894 -0.00889 2.05547 A6 2.06991 0.00041 0.00000 0.01554 0.01534 2.08526 A7 2.23449 -0.00075 0.00000 0.00851 0.00840 2.24290 A8 1.22995 0.00253 0.00000 0.02355 0.02341 1.25335 A9 1.08480 -0.00009 0.00000 -0.00325 -0.00332 1.08148 A10 1.56232 -0.00341 0.00000 -0.01877 -0.01875 1.54357 A11 0.92289 -0.00264 0.00000 -0.01013 -0.01019 0.91270 A12 0.87280 -0.00375 0.00000 -0.01577 -0.01585 0.85696 A13 1.00578 -0.00327 0.00000 -0.01489 -0.01484 0.99094 A14 2.10681 0.00078 0.00000 0.00481 0.00388 2.11069 A15 2.08594 -0.00081 0.00000 -0.00492 -0.00497 2.08097 A16 1.89277 -0.00447 0.00000 -0.02746 -0.02737 1.86539 A17 1.28982 -0.00262 0.00000 -0.02491 -0.02493 1.26489 A18 2.10575 -0.00411 0.00000 -0.02890 -0.02886 2.07689 A19 2.08291 -0.00072 0.00000 -0.00543 -0.00549 2.07743 A20 1.91776 -0.00468 0.00000 -0.03128 -0.03123 1.88654 A21 2.11072 -0.00432 0.00000 -0.03059 -0.03061 2.08012 A22 1.94526 -0.00134 0.00000 -0.00062 -0.00057 1.94469 A23 1.22858 0.00109 0.00000 0.01326 0.01325 1.24184 A24 1.23862 0.00085 0.00000 0.01372 0.01364 1.25226 A25 0.99958 -0.00380 0.00000 -0.01275 -0.01278 0.98680 A26 1.06939 -0.00249 0.00000 -0.00693 -0.00705 1.06235 A27 0.86062 -0.00246 0.00000 -0.01227 -0.01222 0.84839 A28 0.87158 -0.00250 0.00000 -0.01478 -0.01464 0.85694 A29 1.07616 -0.00258 0.00000 -0.00886 -0.00896 1.06720 A30 0.94707 -0.00172 0.00000 -0.00218 -0.00229 0.94478 A31 2.11437 0.00117 0.00000 0.00477 0.00406 2.11843 A32 2.09903 0.00065 0.00000 0.00005 0.00001 2.09903 A33 1.99503 0.00302 0.00000 0.02813 0.02799 2.02302 A34 1.44456 0.00307 0.00000 0.02270 0.02275 1.46731 A35 2.06343 -0.00220 0.00000 -0.00928 -0.00930 2.05413 A36 2.10739 0.00030 0.00000 0.01438 0.01421 2.12160 A37 1.28123 0.00267 0.00000 0.02212 0.02198 1.30321 A38 2.28378 -0.00090 0.00000 0.00749 0.00738 2.29116 A39 1.31508 0.00170 0.00000 0.01673 0.01673 1.33181 A40 1.53229 -0.00318 0.00000 -0.01621 -0.01616 1.51613 A41 1.10330 0.00008 0.00000 -0.00194 -0.00199 1.10130 A42 2.20460 -0.00258 0.00000 -0.01183 -0.01202 2.19258 A43 0.86044 -0.00376 0.00000 -0.01448 -0.01457 0.84587 A44 0.92702 -0.00305 0.00000 -0.01028 -0.01036 0.91666 A45 0.86367 -0.00083 0.00000 -0.00131 -0.00149 0.86218 A46 1.00257 -0.00356 0.00000 -0.01460 -0.01456 0.98800 A47 0.76443 -0.00044 0.00000 0.00055 0.00033 0.76476 A48 1.21990 -0.00218 0.00000 -0.00798 -0.00809 1.21181 A49 0.88445 -0.00295 0.00000 -0.01230 -0.01226 0.87219 A50 0.91419 -0.00271 0.00000 -0.00926 -0.00932 0.90488 A51 0.86395 -0.00091 0.00000 -0.00125 -0.00143 0.86252 A52 2.02741 0.00129 0.00000 0.02293 0.02274 2.05015 A53 0.85283 -0.00368 0.00000 -0.01471 -0.01479 0.83804 A54 0.98481 -0.00329 0.00000 -0.01367 -0.01363 0.97117 A55 1.21324 -0.00230 0.00000 -0.00809 -0.00821 1.20503 A56 1.45120 0.00280 0.00000 0.02126 0.02126 1.47246 A57 2.19884 0.00004 0.00000 0.01593 0.01579 2.21462 A58 1.10527 -0.00004 0.00000 -0.00110 -0.00117 1.10411 A59 0.75447 -0.00029 0.00000 0.00115 0.00096 0.75543 A60 1.98348 0.00331 0.00000 0.02774 0.02763 2.01111 A61 1.21411 0.00332 0.00000 0.02952 0.02936 1.24347 A62 1.53312 -0.00329 0.00000 -0.01466 -0.01465 1.51847 A63 1.24294 0.00266 0.00000 0.02424 0.02425 1.26719 A64 2.20149 -0.00279 0.00000 -0.01046 -0.01067 2.19083 A65 2.11065 0.00199 0.00000 0.00900 0.00801 2.11865 A66 2.10263 0.00027 0.00000 -0.00125 -0.00138 2.10125 A67 2.06956 -0.00237 0.00000 -0.00902 -0.00907 2.06050 A68 1.01261 -0.00399 0.00000 -0.01458 -0.01455 0.99806 A69 1.08847 -0.00275 0.00000 -0.00975 -0.00982 1.07865 A70 1.92403 -0.00457 0.00000 -0.03128 -0.03112 1.89291 A71 0.87084 -0.00255 0.00000 -0.01400 -0.01388 0.85697 A72 0.87927 -0.00270 0.00000 -0.01551 -0.01535 0.86392 A73 1.91259 -0.00134 0.00000 -0.00021 -0.00014 1.91244 A74 1.08952 -0.00281 0.00000 -0.00973 -0.00982 1.07970 A75 1.94097 -0.00498 0.00000 -0.03316 -0.03304 1.90793 A76 0.96135 -0.00186 0.00000 -0.00333 -0.00346 0.95789 A77 2.15686 -0.00476 0.00000 -0.03436 -0.03431 2.12255 A78 1.21275 0.00093 0.00000 0.01400 0.01393 1.22668 A79 2.12860 -0.00444 0.00000 -0.03201 -0.03196 2.09664 A80 1.18723 0.00119 0.00000 0.01550 0.01540 1.20264 A81 2.10704 0.00124 0.00000 0.00672 0.00567 2.11271 A82 2.08791 -0.00117 0.00000 -0.00640 -0.00649 2.08142 A83 2.08285 -0.00076 0.00000 -0.00544 -0.00554 2.07731 A84 0.84831 -0.00339 0.00000 -0.01365 -0.01373 0.83458 A85 1.82360 -0.00418 0.00000 -0.02274 -0.02285 1.80074 A86 0.91346 -0.00239 0.00000 -0.00878 -0.00884 0.90462 A87 0.85395 -0.00078 0.00000 -0.00069 -0.00087 0.85308 A88 2.08519 0.00043 0.00000 0.01404 0.01387 2.09906 A89 0.98783 -0.00297 0.00000 -0.01293 -0.01290 0.97493 A90 0.75407 -0.00019 0.00000 0.00135 0.00115 0.75521 A91 1.94853 0.00372 0.00000 0.03064 0.03055 1.97908 A92 1.25472 0.00233 0.00000 0.02115 0.02101 1.27572 A93 1.58332 -0.00362 0.00000 -0.02142 -0.02140 1.56192 A94 1.20486 -0.00211 0.00000 -0.00700 -0.00712 1.19773 A95 1.44528 0.00299 0.00000 0.02321 0.02324 1.46852 A96 2.24170 -0.00065 0.00000 0.00811 0.00799 2.24969 A97 1.12118 -0.00041 0.00000 -0.00696 -0.00695 1.11422 A98 1.31873 0.00177 0.00000 0.01561 0.01563 1.33436 A99 2.23437 -0.00305 0.00000 -0.01673 -0.01691 2.21746 A100 2.11860 0.00145 0.00000 0.00600 0.00531 2.12391 A101 2.09694 0.00035 0.00000 -0.00040 -0.00028 2.09666 A102 2.06359 -0.00208 0.00000 -0.00872 -0.00876 2.05484 A103 0.90249 -0.00309 0.00000 -0.01402 -0.01392 0.88856 D1 -3.11190 0.00177 0.00000 0.00848 0.00855 -3.10335 D2 -0.10267 -0.00487 0.00000 -0.04045 -0.04047 -0.14314 D3 -1.97073 -0.00269 0.00000 -0.03272 -0.03292 -2.00365 D4 -1.07333 -0.00464 0.00000 -0.04017 -0.04022 -1.11356 D5 -1.57319 -0.00343 0.00000 -0.04050 -0.04042 -1.61361 D6 0.13018 0.00498 0.00000 0.04656 0.04667 0.17685 D7 3.13941 -0.00167 0.00000 -0.00237 -0.00235 3.13706 D8 1.27135 0.00052 0.00000 0.00536 0.00520 1.27655 D9 2.16875 -0.00143 0.00000 -0.00209 -0.00210 2.16665 D10 1.66889 -0.00022 0.00000 -0.00241 -0.00229 1.66659 D11 -0.80591 0.00330 0.00000 0.03572 0.03610 -0.76980 D12 2.20333 -0.00334 0.00000 -0.01321 -0.01292 2.19040 D13 0.33526 -0.00116 0.00000 -0.00548 -0.00537 0.32989 D14 1.23266 -0.00311 0.00000 -0.01293 -0.01267 1.21999 D15 0.73280 -0.00190 0.00000 -0.01325 -0.01286 0.71994 D16 -1.69540 0.00709 0.00000 0.05345 0.05371 -1.64169 D17 1.31383 0.00044 0.00000 0.00452 0.00469 1.31852 D18 -0.55423 0.00263 0.00000 0.01226 0.01224 -0.54199 D19 0.34316 0.00068 0.00000 0.00480 0.00494 0.34810 D20 -0.15670 0.00189 0.00000 0.00448 0.00475 -0.15195 D21 2.56508 0.00136 0.00000 0.00297 0.00323 2.56831 D22 3.04155 0.00195 0.00000 0.00204 0.00229 3.04384 D23 2.03506 0.00381 0.00000 0.01901 0.01919 2.05425 D24 3.03825 0.00064 0.00000 0.00308 0.00319 3.04144 D25 -2.76847 0.00124 0.00000 0.00216 0.00225 -2.76622 D26 2.50823 0.00309 0.00000 0.01912 0.01915 2.52738 D27 -1.94370 0.00012 0.00000 -0.00111 -0.00082 -1.94453 D28 -2.54234 -0.00116 0.00000 -0.00609 -0.00601 -2.54835 D29 0.40417 -0.00195 0.00000 -0.01739 -0.01729 0.38688 D30 2.61173 0.00193 0.00000 0.01218 0.01221 2.62394 D31 -1.83029 -0.00050 0.00000 -0.00454 -0.00459 -1.83488 D32 1.98803 0.00144 0.00000 0.00489 0.00496 1.99299 D33 2.55263 0.00171 0.00000 0.00772 0.00769 2.56032 D34 3.12720 -0.00144 0.00000 -0.00570 -0.00580 3.12140 D35 -0.13746 -0.00526 0.00000 -0.04934 -0.04949 -0.18695 D36 1.64968 -0.00690 0.00000 -0.05078 -0.05102 1.59866 D37 0.78981 -0.00301 0.00000 -0.03318 -0.03364 0.75618 D38 0.11774 0.00519 0.00000 0.04311 0.04309 0.16083 D39 3.13627 0.00138 0.00000 -0.00052 -0.00060 3.13567 D40 -1.35978 -0.00027 0.00000 -0.00196 -0.00213 -1.36191 D41 -2.21965 0.00363 0.00000 0.01564 0.01525 -2.20439 D42 1.98265 0.00280 0.00000 0.03292 0.03316 2.01581 D43 -1.28201 -0.00101 0.00000 -0.01071 -0.01053 -1.29254 D44 0.50513 -0.00266 0.00000 -0.01215 -0.01206 0.49307 D45 -0.35474 0.00124 0.00000 0.00545 0.00532 -0.34942 D46 1.57641 0.00403 0.00000 0.04175 0.04171 1.61812 D47 -1.68825 0.00022 0.00000 -0.00189 -0.00198 -1.69023 D48 0.09888 -0.00143 0.00000 -0.00333 -0.00350 0.09538 D49 -0.76098 0.00247 0.00000 0.01427 0.01388 -0.74711 D50 -2.52505 -0.00289 0.00000 -0.01802 -0.01801 -2.54306 D51 -1.53846 -0.00157 0.00000 -0.01125 -0.01139 -1.54986 D52 -2.00894 -0.00353 0.00000 -0.01662 -0.01686 -2.02579 D53 -3.07813 -0.00080 0.00000 -0.00300 -0.00307 -3.08120 D54 -2.09155 0.00053 0.00000 0.00377 0.00355 -2.08800 D55 -2.56202 -0.00144 0.00000 -0.00161 -0.00191 -2.56393 D56 2.72974 -0.00132 0.00000 -0.00253 -0.00250 2.72723 D57 -2.56687 0.00000 0.00000 0.00424 0.00411 -2.56276 D58 -3.03734 -0.00196 0.00000 -0.00114 -0.00135 -3.03869 D59 2.49466 -0.00037 0.00000 -0.00774 -0.00772 2.48694 D60 -2.49560 0.00026 0.00000 0.00604 0.00606 -2.48954 D61 -3.12191 -0.00017 0.00000 -0.00098 -0.00098 -3.12289 D62 3.11540 0.00022 0.00000 0.00090 0.00096 3.11636 D63 -1.87486 0.00085 0.00000 0.01469 0.01474 -1.86012 D64 -2.50117 0.00042 0.00000 0.00766 0.00770 -2.49346 D65 1.83191 -0.00043 0.00000 -0.01314 -0.01313 1.81878 D66 3.12483 0.00020 0.00000 0.00065 0.00065 3.12549 D67 2.49852 -0.00023 0.00000 -0.00638 -0.00638 2.49214 D68 2.51637 0.00280 0.00000 0.01883 0.01878 2.53514 D69 1.52640 0.00151 0.00000 0.01204 0.01217 1.53857 D70 2.03687 0.00351 0.00000 0.01812 0.01829 2.05516 D71 3.03985 0.00047 0.00000 0.00290 0.00297 3.04282 D72 2.04989 -0.00082 0.00000 -0.00389 -0.00364 2.04625 D73 2.56035 0.00118 0.00000 0.00219 0.00248 2.56283 D74 -2.76440 0.00140 0.00000 0.00201 0.00208 -2.76232 D75 2.52882 0.00011 0.00000 -0.00478 -0.00452 2.52430 D76 3.03928 0.00212 0.00000 0.00130 0.00160 3.04088 D77 1.90977 0.00013 0.00000 0.00190 0.00159 1.91136 D78 -2.54803 -0.00143 0.00000 -0.00264 -0.00296 -2.55099 D79 -3.03336 -0.00192 0.00000 -0.00090 -0.00119 -3.03455 D80 -1.97882 -0.00394 0.00000 -0.02039 -0.02053 -1.99935 D81 -3.08014 -0.00054 0.00000 -0.00246 -0.00253 -3.08267 D82 2.71772 -0.00103 0.00000 -0.00071 -0.00076 2.71695 D83 -2.51093 -0.00305 0.00000 -0.02020 -0.02010 -2.53103 D84 -2.08660 0.00076 0.00000 0.00419 0.00391 -2.08269 D85 -2.57194 0.00026 0.00000 0.00594 0.00568 -2.56625 D86 -1.51740 -0.00176 0.00000 -0.01356 -0.01366 -1.53105 D87 -0.40478 0.00191 0.00000 0.01794 0.01781 -0.38696 D88 -2.59368 -0.00230 0.00000 -0.01422 -0.01428 -2.60796 D89 1.85168 0.00036 0.00000 0.00196 0.00203 1.85372 D90 -2.00224 -0.00183 0.00000 -0.00715 -0.00726 -2.00950 D91 -2.58612 -0.00158 0.00000 -0.00856 -0.00846 -2.59458 D92 -1.76063 -0.00128 0.00000 -0.00500 -0.00505 -1.76568 D93 1.99138 0.00035 0.00000 0.00793 0.00774 1.99912 D94 -2.02270 -0.00151 0.00000 -0.00468 -0.00476 -2.02746 D95 -2.59601 -0.00174 0.00000 -0.00739 -0.00735 -2.60337 D96 -1.78063 -0.00117 0.00000 -0.00300 -0.00306 -1.78369 D97 -0.42526 0.00219 0.00000 0.01918 0.01909 -0.40617 D98 -2.58145 -0.00259 0.00000 -0.01455 -0.01468 -2.59613 D99 1.82962 0.00046 0.00000 0.00237 0.00243 1.83204 D100 1.97583 0.00156 0.00000 0.00644 0.00654 1.98237 D101 2.55436 0.00169 0.00000 0.00837 0.00832 2.56268 D102 1.73453 0.00104 0.00000 0.00412 0.00420 1.73872 D103 0.42674 -0.00233 0.00000 -0.01951 -0.01940 0.40734 D104 2.60410 0.00198 0.00000 0.01214 0.01223 2.61633 D105 -1.81655 -0.00084 0.00000 -0.00615 -0.00625 -1.82280 D106 -1.99664 0.00008 0.00000 -0.00559 -0.00535 -2.00199 D107 -0.88164 -0.00133 0.00000 -0.00118 -0.00140 -0.88304 D108 -0.33506 0.00087 0.00000 0.00414 0.00403 -0.33104 D109 -0.75427 0.00215 0.00000 0.01493 0.01439 -0.73988 D110 0.85766 -0.00376 0.00000 -0.03951 -0.04000 0.81766 D111 -2.17187 0.00339 0.00000 0.01402 0.01364 -2.15823 D112 0.51403 -0.00301 0.00000 -0.01302 -0.01299 0.50104 D113 0.09482 -0.00174 0.00000 -0.00223 -0.00263 0.09219 D114 1.70675 -0.00765 0.00000 -0.05667 -0.05702 1.64973 D115 -1.32277 -0.00049 0.00000 -0.00314 -0.00338 -1.32616 D116 1.90179 0.00342 0.00000 0.04045 0.04082 1.94261 D117 1.48258 0.00470 0.00000 0.05123 0.05118 1.53376 D118 3.09452 -0.00121 0.00000 -0.00320 -0.00321 3.09131 D119 0.06499 0.00594 0.00000 0.05033 0.05043 0.11542 D120 -1.26824 -0.00122 0.00000 -0.01263 -0.01240 -1.28064 D121 -1.68745 0.00006 0.00000 -0.00184 -0.00203 -1.68948 D122 -0.07552 -0.00586 0.00000 -0.05628 -0.05642 -0.13194 D123 -3.10504 0.00130 0.00000 -0.00274 -0.00279 -3.10783 D124 -0.55956 0.00284 0.00000 0.01341 0.01327 -0.54630 D125 0.30757 -0.00067 0.00000 -0.00276 -0.00269 0.30488 D126 -1.98013 -0.00250 0.00000 -0.03114 -0.03147 -2.01160 D127 1.25980 0.00100 0.00000 0.00714 0.00694 1.26674 D128 -0.15285 0.00154 0.00000 0.00317 0.00347 -0.14939 D129 0.71428 -0.00198 0.00000 -0.01300 -0.01249 0.70179 D130 -1.57342 -0.00380 0.00000 -0.04137 -0.04127 -1.61469 D131 1.66651 -0.00031 0.00000 -0.00310 -0.00286 1.66366 D132 -1.72152 0.00711 0.00000 0.05457 0.05487 -1.66665 D133 -0.85439 0.00360 0.00000 0.03839 0.03892 -0.81547 D134 3.14110 0.00177 0.00000 0.01002 0.01014 -3.13195 D135 0.09785 0.00527 0.00000 0.04829 0.04855 0.14640 D136 1.30833 -0.00005 0.00000 0.00112 0.00130 1.30963 D137 2.17546 -0.00356 0.00000 -0.01505 -0.01465 2.16081 D138 -0.11224 -0.00539 0.00000 -0.04343 -0.04344 -0.15568 D139 3.12769 -0.00190 0.00000 -0.00515 -0.00502 3.12267 Item Value Threshold Converged? Maximum Force 0.016978 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.051401 0.001800 NO RMS Displacement 0.010661 0.001200 NO Predicted change in Energy=-1.734471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340962 1.754625 -3.137485 2 6 0 -0.131347 0.642098 -2.367446 3 6 0 -0.652016 -0.575511 -2.729974 4 1 0 0.087241 2.701026 -2.885135 5 1 0 0.580412 0.685988 -1.566928 6 1 0 -0.477471 -1.452587 -2.143585 7 1 0 -1.371824 -0.641929 -3.526999 8 1 0 -1.049258 1.724611 -3.947341 9 6 0 1.177153 -0.976470 -3.767184 10 6 0 0.958951 0.156715 -4.509800 11 6 0 1.516635 1.354470 -4.150884 12 1 0 0.707679 -1.905258 -4.016488 13 1 0 0.224439 0.138142 -5.290592 14 1 0 1.346437 2.245354 -4.716950 15 1 0 2.241468 1.396111 -3.359032 16 1 0 1.885574 -0.969357 -2.961337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369166 0.000000 3 C 2.385866 1.372987 0.000000 4 H 1.068978 2.134238 3.362480 0.000000 5 H 2.111294 1.072080 2.112565 2.457898 0.000000 6 H 3.360459 2.134858 1.069383 4.256912 2.454619 7 H 2.637777 2.128866 1.076004 3.703540 3.068626 8 H 1.076313 2.123785 2.632555 1.836654 3.066092 9 C 3.187488 2.508227 2.140662 3.935721 2.821524 10 C 2.475145 2.452351 2.509812 3.142123 3.013954 11 C 2.153548 2.530606 3.232160 2.336343 2.828464 12 H 3.907306 3.148384 2.296109 4.783592 3.568066 13 H 2.751103 2.987530 2.798972 3.517588 3.780546 14 H 2.362804 3.205378 3.987376 2.269088 3.597368 15 H 2.616593 2.679931 3.557423 2.562826 2.544606 16 H 3.522580 2.649049 2.578373 4.087973 2.527447 6 7 8 9 10 6 H 0.000000 7 H 1.835993 0.000000 8 H 3.697981 2.425128 0.000000 9 C 2.366547 2.582033 3.505025 0.000000 10 C 3.201896 2.652592 2.609131 1.372297 0.000000 11 C 3.985634 3.566236 2.600431 2.386578 1.369106 12 H 2.262136 2.481921 4.033306 1.070143 2.135000 13 H 3.595380 2.503363 2.437932 2.114426 1.072143 14 H 4.860413 4.140209 2.569596 3.363163 2.134355 15 H 4.121289 4.151831 3.359002 2.632203 2.122550 16 H 2.546804 3.322322 4.104011 1.072987 2.127065 11 12 13 14 15 11 C 0.000000 12 H 3.361294 0.000000 13 H 2.109067 2.456084 0.000000 14 H 1.069146 4.257492 2.455257 0.000000 15 H 1.074311 3.699161 3.062975 1.834730 0.000000 16 H 2.636533 1.837578 3.067793 3.702325 2.424924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949238 -1.255824 0.224699 2 6 0 -0.233286 -1.124637 -0.452827 3 6 0 -1.390277 -0.788222 0.205421 4 1 0 1.863500 -1.483385 -0.280330 5 1 0 -0.224813 -1.120983 -1.524868 6 1 0 -2.314020 -0.666007 -0.319311 7 1 0 -1.422641 -0.790610 1.280935 8 1 0 0.957128 -1.257027 1.300982 9 6 0 -0.951790 1.265935 -0.207626 10 6 0 0.239419 1.104220 0.454243 11 6 0 1.389535 0.803709 -0.225003 12 1 0 -1.862253 1.455845 0.321710 13 1 0 0.242172 1.062866 1.525584 14 1 0 2.321315 0.666951 0.281116 15 1 0 1.402066 0.822545 -1.299076 16 1 0 -0.979489 1.278722 -1.280179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5556002 4.3737342 2.6793815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2242993745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.557416744 A.U. after 13 cycles Convg = 0.2147D-08 -V/T = 2.0001 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 0.023304991 -0.002306211 0.012734821 2 6 -0.064948967 0.017160404 0.049349348 3 6 0.026196962 0.002665995 0.010168471 4 1 -0.010039815 0.004828192 0.007731705 5 1 -0.001964414 0.000870661 0.003162589 6 1 -0.009455196 0.000591485 0.007203667 7 1 0.000000190 -0.001787650 0.003884413 8 1 0.001036631 0.003618826 0.003096770 9 6 -0.031824911 0.004566282 -0.009107646 10 6 0.068139790 -0.019718434 -0.052897511 11 6 -0.026546971 -0.001923644 -0.010455694 12 1 0.012351374 -0.005171040 -0.008950688 13 1 0.002422765 -0.001400930 -0.003374560 14 1 0.009032574 -0.000690161 -0.007436217 15 1 0.000520853 0.002179686 -0.002524576 16 1 0.001774146 -0.003483461 -0.002584893 ------------------------------------------------------------------- Cartesian Forces: Max 0.068139790 RMS 0.019922527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014003203 RMS 0.002590592 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03444 0.00223 0.00336 0.00427 0.00724 Eigenvalues --- 0.00788 0.00821 0.00897 0.00905 0.00956 Eigenvalues --- 0.01011 0.01116 0.01145 0.01234 0.01295 Eigenvalues --- 0.01554 0.01592 0.02074 0.02161 0.02917 Eigenvalues --- 0.03488 0.03553 0.03878 0.04505 0.04725 Eigenvalues --- 0.05016 0.05235 0.06422 0.12817 0.17880 Eigenvalues --- 0.18511 0.18809 0.19737 0.23601 0.24576 Eigenvalues --- 0.24751 0.25783 0.27713 0.30174 0.31272 Eigenvalues --- 0.31677 0.32683 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27832 0.25233 -0.19840 0.16968 0.16674 D118 D1 D138 R7 D119 1 -0.14868 -0.14138 -0.13934 -0.13909 -0.13887 RFO step: Lambda0=5.828490554D-07 Lambda=-3.36007231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.01093383 RMS(Int)= 0.00023909 Iteration 2 RMS(Cart)= 0.00011728 RMS(Int)= 0.00020990 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58735 -0.00301 0.00000 -0.00060 -0.00037 2.58698 R2 2.02007 -0.00075 0.00000 0.00103 0.00105 2.02113 R3 2.03394 0.00080 0.00000 0.00074 0.00061 2.03454 R4 4.67735 0.00730 0.00000 0.06091 0.06091 4.73825 R5 4.06962 0.00037 0.00000 -0.01848 -0.01814 4.05147 R6 5.19883 0.00710 0.00000 0.08218 0.08197 5.28080 R7 4.46505 0.00411 0.00000 0.02694 0.02703 4.49208 R8 2.59457 -0.00342 0.00000 -0.00121 -0.00083 2.59374 R9 2.02594 -0.00311 0.00000 -0.00310 -0.00313 2.02281 R10 4.73986 0.00654 0.00000 0.05431 0.05433 4.79419 R11 4.63427 0.01400 0.00000 0.12164 0.12144 4.75572 R12 4.78215 0.00577 0.00000 0.04617 0.04616 4.82832 R13 5.06434 0.00247 0.00000 0.01789 0.01789 5.08222 R14 5.00598 0.00425 0.00000 0.03691 0.03693 5.04290 R15 2.02084 -0.00076 0.00000 0.00126 0.00126 2.02210 R16 2.03335 0.00089 0.00000 0.00065 0.00051 2.03387 R17 4.04527 0.00028 0.00000 -0.01864 -0.01830 4.02697 R18 4.74286 0.00604 0.00000 0.05023 0.05022 4.79308 R19 4.33902 0.00558 0.00000 0.04415 0.04412 4.38313 R20 5.28929 0.00572 0.00000 0.07096 0.07076 5.36005 R21 4.87242 -0.00323 0.00000 -0.03817 -0.03826 4.83416 R22 4.41505 0.00460 0.00000 0.03321 0.03331 4.44836 R23 5.33191 0.00634 0.00000 0.07364 0.07348 5.40538 R24 5.34502 0.00566 0.00000 0.06733 0.06714 5.41216 R25 4.47213 0.00417 0.00000 0.02642 0.02652 4.49864 R26 4.87933 -0.00399 0.00000 -0.04209 -0.04219 4.83715 R27 5.01267 0.00357 0.00000 0.03041 0.03044 5.04311 R28 4.93054 0.00416 0.00000 0.03607 0.03612 4.96666 R29 4.91410 -0.00416 0.00000 -0.04558 -0.04572 4.86838 R30 2.59327 -0.00365 0.00000 -0.00181 -0.00150 2.59176 R31 2.02228 -0.00173 0.00000 -0.00022 -0.00011 2.02217 R32 2.02765 0.00194 0.00000 0.00270 0.00259 2.03025 R33 2.58723 -0.00336 0.00000 -0.00097 -0.00055 2.58669 R34 2.02606 -0.00312 0.00000 -0.00319 -0.00321 2.02285 R35 2.02039 -0.00061 0.00000 0.00115 0.00111 2.02151 R36 2.03015 0.00056 0.00000 0.00082 0.00058 2.03074 A1 2.12385 0.00098 0.00000 0.00336 0.00257 2.12642 A2 2.09586 0.00010 0.00000 -0.00066 -0.00070 2.09517 A3 1.50200 0.00206 0.00000 0.01959 0.01960 1.52160 A4 2.02126 0.00262 0.00000 0.02594 0.02582 2.04708 A5 2.05547 -0.00143 0.00000 -0.00779 -0.00777 2.04770 A6 2.08526 0.00073 0.00000 0.01913 0.01899 2.10425 A7 2.24290 -0.00015 0.00000 0.01203 0.01196 2.25486 A8 1.25335 0.00224 0.00000 0.02639 0.02631 1.27966 A9 1.08148 -0.00018 0.00000 -0.00254 -0.00259 1.07890 A10 1.54357 -0.00259 0.00000 -0.01721 -0.01718 1.52639 A11 0.91270 -0.00188 0.00000 -0.00896 -0.00904 0.90366 A12 0.85696 -0.00272 0.00000 -0.01458 -0.01468 0.84228 A13 0.99094 -0.00238 0.00000 -0.01419 -0.01416 0.97678 A14 2.11069 0.00045 0.00000 0.00211 0.00113 2.11182 A15 2.08097 -0.00067 0.00000 -0.00459 -0.00458 2.07639 A16 1.86539 -0.00349 0.00000 -0.02753 -0.02746 1.83793 A17 1.26489 -0.00239 0.00000 -0.02607 -0.02610 1.23878 A18 2.07689 -0.00337 0.00000 -0.02945 -0.02943 2.04746 A19 2.07743 -0.00064 0.00000 -0.00475 -0.00472 2.07270 A20 1.88654 -0.00377 0.00000 -0.03077 -0.03074 1.85580 A21 2.08012 -0.00357 0.00000 -0.03029 -0.03032 2.04979 A22 1.94469 -0.00077 0.00000 0.00373 0.00374 1.94843 A23 1.24184 0.00109 0.00000 0.01613 0.01613 1.25797 A24 1.25226 0.00098 0.00000 0.01675 0.01668 1.26894 A25 0.98680 -0.00261 0.00000 -0.01089 -0.01096 0.97584 A26 1.06235 -0.00170 0.00000 -0.00577 -0.00590 1.05645 A27 0.84839 -0.00184 0.00000 -0.01107 -0.01106 0.83734 A28 0.85694 -0.00193 0.00000 -0.01373 -0.01364 0.84330 A29 1.06720 -0.00180 0.00000 -0.00767 -0.00778 1.05942 A30 0.94478 -0.00108 0.00000 -0.00136 -0.00149 0.94329 A31 2.11843 0.00074 0.00000 0.00207 0.00128 2.11971 A32 2.09903 0.00033 0.00000 -0.00041 -0.00048 2.09855 A33 2.02302 0.00270 0.00000 0.02818 0.02804 2.05106 A34 1.46731 0.00256 0.00000 0.02347 0.02350 1.49081 A35 2.05413 -0.00157 0.00000 -0.00822 -0.00826 2.04587 A36 2.12160 0.00064 0.00000 0.01646 0.01632 2.13792 A37 1.30321 0.00225 0.00000 0.02351 0.02342 1.32664 A38 2.29116 -0.00028 0.00000 0.00929 0.00921 2.30037 A39 1.33181 0.00157 0.00000 0.01785 0.01789 1.34971 A40 1.51613 -0.00236 0.00000 -0.01449 -0.01443 1.50171 A41 1.10130 -0.00005 0.00000 -0.00157 -0.00159 1.09971 A42 2.19258 -0.00196 0.00000 -0.01031 -0.01047 2.18211 A43 0.84587 -0.00267 0.00000 -0.01357 -0.01366 0.83221 A44 0.91666 -0.00209 0.00000 -0.00943 -0.00954 0.90712 A45 0.86218 -0.00058 0.00000 -0.00079 -0.00096 0.86122 A46 0.98800 -0.00252 0.00000 -0.01417 -0.01415 0.97385 A47 0.76476 -0.00030 0.00000 0.00062 0.00040 0.76516 A48 1.21181 -0.00157 0.00000 -0.00745 -0.00756 1.20425 A49 0.87219 -0.00211 0.00000 -0.01192 -0.01188 0.86031 A50 0.90488 -0.00187 0.00000 -0.00834 -0.00842 0.89645 A51 0.86252 -0.00063 0.00000 -0.00077 -0.00095 0.86158 A52 2.05015 0.00149 0.00000 0.02521 0.02507 2.07522 A53 0.83804 -0.00263 0.00000 -0.01377 -0.01386 0.82417 A54 0.97117 -0.00233 0.00000 -0.01305 -0.01303 0.95814 A55 1.20503 -0.00164 0.00000 -0.00748 -0.00759 1.19744 A56 1.47246 0.00235 0.00000 0.02214 0.02214 1.49461 A57 2.21462 0.00055 0.00000 0.01817 0.01807 2.23270 A58 1.10411 -0.00008 0.00000 -0.00032 -0.00037 1.10373 A59 0.75543 -0.00018 0.00000 0.00132 0.00115 0.75658 A60 2.01111 0.00286 0.00000 0.02786 0.02777 2.03888 A61 1.24347 0.00288 0.00000 0.03118 0.03108 1.27455 A62 1.51847 -0.00237 0.00000 -0.01281 -0.01280 1.50566 A63 1.26719 0.00239 0.00000 0.02551 0.02557 1.29275 A64 2.19083 -0.00202 0.00000 -0.00860 -0.00879 2.18204 A65 2.11865 0.00130 0.00000 0.00515 0.00403 2.12269 A66 2.10125 0.00006 0.00000 -0.00121 -0.00138 2.09987 A67 2.06050 -0.00167 0.00000 -0.00788 -0.00798 2.05252 A68 0.99806 -0.00275 0.00000 -0.01256 -0.01257 0.98549 A69 1.07865 -0.00192 0.00000 -0.00852 -0.00861 1.07004 A70 1.89291 -0.00367 0.00000 -0.03083 -0.03071 1.86220 A71 0.85697 -0.00193 0.00000 -0.01303 -0.01295 0.84402 A72 0.86392 -0.00206 0.00000 -0.01417 -0.01406 0.84987 A73 1.91244 -0.00075 0.00000 0.00445 0.00447 1.91691 A74 1.07970 -0.00196 0.00000 -0.00841 -0.00851 1.07119 A75 1.90793 -0.00397 0.00000 -0.03343 -0.03333 1.87459 A76 0.95789 -0.00120 0.00000 -0.00255 -0.00269 0.95519 A77 2.12255 -0.00393 0.00000 -0.03506 -0.03502 2.08753 A78 1.22668 0.00103 0.00000 0.01717 0.01711 1.24379 A79 2.09664 -0.00367 0.00000 -0.03172 -0.03170 2.06494 A80 1.20264 0.00123 0.00000 0.01866 0.01857 1.22121 A81 2.11271 0.00077 0.00000 0.00336 0.00222 2.11494 A82 2.08142 -0.00094 0.00000 -0.00552 -0.00552 2.07590 A83 2.07731 -0.00067 0.00000 -0.00509 -0.00509 2.07222 A84 0.83458 -0.00242 0.00000 -0.01243 -0.01253 0.82205 A85 1.80074 -0.00321 0.00000 -0.02093 -0.02106 1.77968 A86 0.90462 -0.00167 0.00000 -0.00766 -0.00775 0.89687 A87 0.85308 -0.00053 0.00000 0.00036 0.00019 0.85327 A88 2.09906 0.00070 0.00000 0.01734 0.01722 2.11628 A89 0.97493 -0.00213 0.00000 -0.01230 -0.01229 0.96264 A90 0.75521 -0.00012 0.00000 0.00179 0.00160 0.75681 A91 1.97908 0.00321 0.00000 0.03154 0.03145 2.01053 A92 1.27572 0.00203 0.00000 0.02368 0.02359 1.29931 A93 1.56192 -0.00280 0.00000 -0.02020 -0.02018 1.54174 A94 1.19773 -0.00150 0.00000 -0.00587 -0.00599 1.19174 A95 1.46852 0.00255 0.00000 0.02433 0.02435 1.49287 A96 2.24969 -0.00011 0.00000 0.01125 0.01115 2.26084 A97 1.11422 -0.00048 0.00000 -0.00668 -0.00666 1.10756 A98 1.33436 0.00157 0.00000 0.01714 0.01719 1.35155 A99 2.21746 -0.00238 0.00000 -0.01507 -0.01523 2.20223 A100 2.12391 0.00094 0.00000 0.00301 0.00216 2.12607 A101 2.09666 0.00019 0.00000 -0.00041 -0.00033 2.09634 A102 2.05484 -0.00150 0.00000 -0.00759 -0.00763 2.04721 A103 0.88856 -0.00222 0.00000 -0.01363 -0.01353 0.87504 D1 -3.10335 0.00134 0.00000 0.00542 0.00545 -3.09790 D2 -0.14314 -0.00421 0.00000 -0.04115 -0.04114 -0.18428 D3 -2.00365 -0.00274 0.00000 -0.03757 -0.03772 -2.04137 D4 -1.11356 -0.00410 0.00000 -0.04357 -0.04357 -1.15713 D5 -1.61361 -0.00340 0.00000 -0.04488 -0.04475 -1.65836 D6 0.17685 0.00455 0.00000 0.04996 0.04999 0.22685 D7 3.13706 -0.00100 0.00000 0.00339 0.00340 3.14046 D8 1.27655 0.00047 0.00000 0.00696 0.00683 1.28338 D9 2.16665 -0.00088 0.00000 0.00096 0.00097 2.16762 D10 1.66659 -0.00018 0.00000 -0.00035 -0.00021 1.66638 D11 -0.76980 0.00325 0.00000 0.03786 0.03815 -0.73166 D12 2.19040 -0.00230 0.00000 -0.00871 -0.00844 2.18196 D13 0.32989 -0.00083 0.00000 -0.00513 -0.00502 0.32488 D14 1.21999 -0.00219 0.00000 -0.01113 -0.01087 1.20911 D15 0.71994 -0.00148 0.00000 -0.01244 -0.01205 0.70788 D16 -1.64169 0.00603 0.00000 0.05449 0.05468 -1.58701 D17 1.31852 0.00048 0.00000 0.00792 0.00808 1.32660 D18 -0.54199 0.00195 0.00000 0.01149 0.01151 -0.53048 D19 0.34810 0.00059 0.00000 0.00549 0.00565 0.35375 D20 -0.15195 0.00129 0.00000 0.00419 0.00447 -0.14748 D21 2.56831 0.00095 0.00000 0.00142 0.00169 2.57000 D22 3.04384 0.00124 0.00000 0.00016 0.00042 3.04426 D23 2.05425 0.00290 0.00000 0.01653 0.01676 2.07101 D24 3.04144 0.00053 0.00000 0.00309 0.00318 3.04462 D25 -2.76622 0.00081 0.00000 0.00183 0.00191 -2.76431 D26 2.52738 0.00248 0.00000 0.01819 0.01825 2.54563 D27 -1.94453 0.00011 0.00000 -0.00153 -0.00124 -1.94576 D28 -2.54835 -0.00085 0.00000 -0.00595 -0.00587 -2.55421 D29 0.38688 -0.00172 0.00000 -0.01758 -0.01749 0.36939 D30 2.62394 0.00153 0.00000 0.01232 0.01241 2.63635 D31 -1.83488 -0.00044 0.00000 -0.00386 -0.00390 -1.83878 D32 1.99299 0.00100 0.00000 0.00423 0.00432 1.99731 D33 2.56032 0.00125 0.00000 0.00746 0.00743 2.56774 D34 3.12140 -0.00106 0.00000 -0.00496 -0.00502 3.11639 D35 -0.18695 -0.00481 0.00000 -0.05251 -0.05258 -0.23953 D36 1.59866 -0.00580 0.00000 -0.05201 -0.05217 1.54649 D37 0.75618 -0.00301 0.00000 -0.03561 -0.03597 0.72020 D38 0.16083 0.00449 0.00000 0.04151 0.04147 0.20230 D39 3.13567 0.00073 0.00000 -0.00605 -0.00609 3.12957 D40 -1.36191 -0.00026 0.00000 -0.00555 -0.00568 -1.36759 D41 -2.20439 0.00253 0.00000 0.01085 0.01051 -2.19388 D42 2.01581 0.00282 0.00000 0.03636 0.03651 2.05232 D43 -1.29254 -0.00093 0.00000 -0.01120 -0.01105 -1.30359 D44 0.49307 -0.00192 0.00000 -0.01069 -0.01064 0.48243 D45 -0.34942 0.00087 0.00000 0.00570 0.00555 -0.34386 D46 1.61812 0.00377 0.00000 0.04427 0.04418 1.66231 D47 -1.69023 0.00001 0.00000 -0.00329 -0.00338 -1.69361 D48 0.09538 -0.00098 0.00000 -0.00278 -0.00297 0.09241 D49 -0.74711 0.00181 0.00000 0.01361 0.01323 -0.73388 D50 -2.54306 -0.00229 0.00000 -0.01758 -0.01760 -2.56066 D51 -1.54986 -0.00135 0.00000 -0.01122 -0.01137 -1.56123 D52 -2.02579 -0.00268 0.00000 -0.01537 -0.01562 -2.04141 D53 -3.08120 -0.00057 0.00000 -0.00250 -0.00256 -3.08375 D54 -2.08800 0.00038 0.00000 0.00386 0.00367 -2.08433 D55 -2.56393 -0.00095 0.00000 -0.00029 -0.00057 -2.56451 D56 2.72723 -0.00084 0.00000 -0.00175 -0.00173 2.72551 D57 -2.56276 0.00011 0.00000 0.00461 0.00450 -2.55825 D58 -3.03869 -0.00122 0.00000 0.00046 0.00026 -3.03843 D59 2.48694 -0.00048 0.00000 -0.00749 -0.00748 2.47946 D60 -2.48954 0.00038 0.00000 0.00667 0.00668 -2.48286 D61 -3.12289 -0.00013 0.00000 -0.00083 -0.00082 -3.12371 D62 3.11636 0.00016 0.00000 0.00127 0.00133 3.11769 D63 -1.86012 0.00101 0.00000 0.01543 0.01549 -1.84463 D64 -2.49346 0.00050 0.00000 0.00794 0.00799 -2.48548 D65 1.81878 -0.00073 0.00000 -0.01316 -0.01316 1.80562 D66 3.12549 0.00012 0.00000 0.00100 0.00100 3.12649 D67 2.49214 -0.00039 0.00000 -0.00650 -0.00650 2.48564 D68 2.53514 0.00227 0.00000 0.01814 0.01812 2.55326 D69 1.53857 0.00136 0.00000 0.01174 0.01189 1.55046 D70 2.05516 0.00270 0.00000 0.01608 0.01631 2.07147 D71 3.04282 0.00041 0.00000 0.00312 0.00318 3.04600 D72 2.04625 -0.00051 0.00000 -0.00328 -0.00305 2.04320 D73 2.56283 0.00084 0.00000 0.00107 0.00137 2.56421 D74 -2.76232 0.00088 0.00000 0.00163 0.00170 -2.76062 D75 2.52430 -0.00003 0.00000 -0.00477 -0.00453 2.51977 D76 3.04088 0.00132 0.00000 -0.00042 -0.00010 3.04078 D77 1.91136 0.00004 0.00000 0.00254 0.00224 1.91359 D78 -2.55099 -0.00100 0.00000 -0.00186 -0.00216 -2.55315 D79 -3.03455 -0.00119 0.00000 0.00025 -0.00004 -3.03459 D80 -1.99935 -0.00302 0.00000 -0.01924 -0.01942 -2.01878 D81 -3.08267 -0.00042 0.00000 -0.00219 -0.00224 -3.08491 D82 2.71695 -0.00062 0.00000 -0.00008 -0.00012 2.71683 D83 -2.53103 -0.00245 0.00000 -0.01958 -0.01950 -2.55053 D84 -2.08269 0.00048 0.00000 0.00390 0.00366 -2.07904 D85 -2.56625 0.00028 0.00000 0.00601 0.00578 -2.56048 D86 -1.53105 -0.00155 0.00000 -0.01349 -0.01360 -1.54466 D87 -0.38696 0.00171 0.00000 0.01793 0.01782 -0.36915 D88 -2.60796 -0.00182 0.00000 -0.01406 -0.01416 -2.62212 D89 1.85372 0.00027 0.00000 0.00114 0.00121 1.85493 D90 -2.00950 -0.00132 0.00000 -0.00600 -0.00612 -2.01562 D91 -2.59458 -0.00119 0.00000 -0.00773 -0.00762 -2.60220 D92 -1.76568 -0.00092 0.00000 -0.00423 -0.00428 -1.76997 D93 1.99912 0.00044 0.00000 0.00826 0.00809 2.00721 D94 -2.02746 -0.00104 0.00000 -0.00364 -0.00373 -2.03119 D95 -2.60337 -0.00124 0.00000 -0.00649 -0.00646 -2.60982 D96 -1.78369 -0.00077 0.00000 -0.00205 -0.00211 -1.78579 D97 -0.40617 0.00194 0.00000 0.01916 0.01909 -0.38708 D98 -2.59613 -0.00200 0.00000 -0.01399 -0.01417 -2.61030 D99 1.83204 0.00036 0.00000 0.00191 0.00196 1.83400 D100 1.98237 0.00117 0.00000 0.00606 0.00619 1.98856 D101 2.56268 0.00127 0.00000 0.00827 0.00822 2.57090 D102 1.73872 0.00078 0.00000 0.00396 0.00404 1.74277 D103 0.40734 -0.00200 0.00000 -0.01949 -0.01940 0.38794 D104 2.61633 0.00159 0.00000 0.01251 0.01267 2.62900 D105 -1.82280 -0.00069 0.00000 -0.00535 -0.00543 -1.82823 D106 -2.00199 -0.00011 0.00000 -0.00656 -0.00634 -2.00833 D107 -0.88304 -0.00084 0.00000 0.00053 0.00031 -0.88274 D108 -0.33104 0.00061 0.00000 0.00460 0.00446 -0.32658 D109 -0.73988 0.00164 0.00000 0.01447 0.01395 -0.72594 D110 0.81766 -0.00368 0.00000 -0.04220 -0.04256 0.77510 D111 -2.15823 0.00233 0.00000 0.00904 0.00871 -2.14952 D112 0.50104 -0.00218 0.00000 -0.01115 -0.01117 0.48987 D113 0.09219 -0.00115 0.00000 -0.00129 -0.00168 0.09051 D114 1.64973 -0.00647 0.00000 -0.05795 -0.05819 1.59155 D115 -1.32616 -0.00046 0.00000 -0.00672 -0.00692 -1.33308 D116 1.94261 0.00348 0.00000 0.04488 0.04512 1.98773 D117 1.53376 0.00450 0.00000 0.05475 0.05460 1.58836 D118 3.09131 -0.00082 0.00000 -0.00192 -0.00190 3.08941 D119 0.11542 0.00519 0.00000 0.04932 0.04936 0.16478 D120 -1.28064 -0.00112 0.00000 -0.01317 -0.01299 -1.29363 D121 -1.68948 -0.00009 0.00000 -0.00330 -0.00351 -1.69299 D122 -0.13194 -0.00541 0.00000 -0.05997 -0.06001 -0.19195 D123 -3.10783 0.00060 0.00000 -0.00873 -0.00875 -3.11658 D124 -0.54630 0.00207 0.00000 0.01219 0.01209 -0.53421 D125 0.30488 -0.00046 0.00000 -0.00271 -0.00262 0.30226 D126 -2.01160 -0.00262 0.00000 -0.03624 -0.03648 -2.04809 D127 1.26674 0.00081 0.00000 0.00796 0.00780 1.27455 D128 -0.14939 0.00106 0.00000 0.00293 0.00324 -0.14615 D129 0.70179 -0.00147 0.00000 -0.01197 -0.01147 0.69032 D130 -1.61469 -0.00363 0.00000 -0.04549 -0.04534 -1.66003 D131 1.66366 -0.00020 0.00000 -0.00129 -0.00105 1.66261 D132 -1.66665 0.00609 0.00000 0.05596 0.05616 -1.61048 D133 -0.81547 0.00356 0.00000 0.04105 0.04146 -0.77401 D134 -3.13195 0.00140 0.00000 0.00753 0.00759 -3.12436 D135 0.14640 0.00483 0.00000 0.05173 0.05188 0.19828 D136 1.30963 0.00007 0.00000 0.00479 0.00496 1.31459 D137 2.16081 -0.00246 0.00000 -0.01011 -0.00974 2.15106 D138 -0.15568 -0.00462 0.00000 -0.04363 -0.04361 -0.19928 D139 3.12267 -0.00119 0.00000 0.00057 0.00068 3.12335 Item Value Threshold Converged? Maximum Force 0.014003 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.058016 0.001800 NO RMS Displacement 0.010938 0.001200 NO Predicted change in Energy=-1.468559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330520 1.757127 -3.126809 2 6 0 -0.148266 0.650234 -2.342172 3 6 0 -0.640821 -0.573613 -2.720952 4 1 0 0.081022 2.708750 -2.864227 5 1 0 0.556937 0.695115 -1.538131 6 1 0 -0.482981 -1.447882 -2.124506 7 1 0 -1.359325 -0.645286 -3.519065 8 1 0 -1.034633 1.730807 -3.940856 9 6 0 1.165506 -0.978491 -3.776570 10 6 0 0.976973 0.147630 -4.536388 11 6 0 1.504385 1.353227 -4.159519 12 1 0 0.717471 -1.914074 -4.039313 13 1 0 0.249405 0.127081 -5.321293 14 1 0 1.350676 2.241020 -4.736175 15 1 0 2.223836 1.401521 -3.362734 16 1 0 1.873446 -0.975137 -2.968450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368973 0.000000 3 C 2.386076 1.372547 0.000000 4 H 1.069533 2.136025 3.363851 0.000000 5 H 2.106976 1.070423 2.107928 2.457591 0.000000 6 H 3.361539 2.135767 1.070051 4.259446 2.453100 7 H 2.642706 2.128406 1.076275 3.708500 3.064773 8 H 1.076634 2.123459 2.636969 1.833082 3.062489 9 C 3.184948 2.536974 2.130979 3.950218 2.860406 10 C 2.507376 2.516616 2.536386 3.187191 3.076640 11 C 2.143946 2.555035 3.222437 2.353972 2.863991 12 H 3.925388 3.194599 2.319454 4.812109 3.617948 13 H 2.794482 3.050737 2.836415 3.567988 3.837910 14 H 2.377106 3.241709 3.993663 2.309758 3.639688 15 H 2.589759 2.689395 3.538262 2.559103 2.570358 16 H 3.513946 2.668590 2.558127 4.098130 2.562957 6 7 8 9 10 6 H 0.000000 7 H 1.832194 0.000000 8 H 3.702366 2.434985 0.000000 9 C 2.380578 2.559709 3.493980 0.000000 10 C 3.239490 2.668699 2.628244 1.371501 0.000000 11 C 3.992132 3.550363 2.576236 2.387132 1.368817 12 H 2.307575 2.488687 4.045333 1.070086 2.136597 13 H 3.638179 2.536256 2.475136 2.108957 1.070446 14 H 4.877613 4.142008 2.565648 3.364577 2.135849 15 H 4.120578 4.129516 3.325699 2.637382 2.122351 16 H 2.547248 3.295874 4.089576 1.074360 2.126664 11 12 13 14 15 11 C 0.000000 12 H 3.362877 0.000000 13 H 2.104312 2.455376 0.000000 14 H 1.069736 4.260443 2.454363 0.000000 15 H 1.074621 3.704061 3.059171 1.831259 0.000000 16 H 2.641237 1.834292 3.064027 3.706994 2.434489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928920 -1.267958 0.235438 2 6 0 -0.261355 -1.160605 -0.432251 3 6 0 -1.401411 -0.755577 0.215908 4 1 0 1.833235 -1.544168 -0.264386 5 1 0 -0.260006 -1.189609 -1.502280 6 1 0 -2.330520 -0.647242 -0.303735 7 1 0 -1.432729 -0.728044 1.291375 8 1 0 0.947773 -1.239858 1.311540 9 6 0 -0.931440 1.276953 -0.218858 10 6 0 0.267023 1.142291 0.434262 11 6 0 1.401098 0.769619 -0.235551 12 1 0 -1.831628 1.521875 0.305318 13 1 0 0.275589 1.134416 1.504645 14 1 0 2.337723 0.646449 0.266342 15 1 0 1.411836 0.753252 -1.309993 16 1 0 -0.968283 1.264590 -1.292515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5519191 4.3218334 2.6514945 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6018557236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.572107553 A.U. after 13 cycles Convg = 0.1832D-08 -V/T = 2.0003 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 0.022249609 -0.001220256 0.008315710 2 6 -0.053126298 0.014202393 0.039824441 3 6 0.024182935 -0.000016583 0.006743795 4 1 -0.009004562 0.004135497 0.007136549 5 1 -0.001653190 0.001180868 0.005079008 6 1 -0.008288942 0.000738763 0.006414716 7 1 -0.000015684 -0.001365321 0.003868646 8 1 0.000873945 0.003236673 0.003295179 9 6 -0.029162947 0.003189925 -0.004355525 10 6 0.055861800 -0.015883587 -0.043069412 11 6 -0.024636072 0.000205310 -0.007037493 12 1 0.010833748 -0.004591429 -0.008189927 13 1 0.002042021 -0.001588705 -0.005425485 14 1 0.007945390 -0.000863249 -0.006727909 15 1 0.000669937 0.001775143 -0.002709920 16 1 0.001228310 -0.003135444 -0.003162372 ------------------------------------------------------------------- Cartesian Forces: Max 0.055861800 RMS 0.016634211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011424161 RMS 0.002136493 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03433 0.00301 0.00338 0.00427 0.00729 Eigenvalues --- 0.00786 0.00820 0.00894 0.00906 0.00955 Eigenvalues --- 0.01011 0.01115 0.01131 0.01231 0.01292 Eigenvalues --- 0.01551 0.01588 0.02057 0.02146 0.02837 Eigenvalues --- 0.03463 0.03525 0.03856 0.04490 0.04696 Eigenvalues --- 0.04997 0.05211 0.06323 0.12760 0.17851 Eigenvalues --- 0.18438 0.18758 0.19657 0.23549 0.24496 Eigenvalues --- 0.24644 0.25742 0.27660 0.30078 0.31215 Eigenvalues --- 0.31622 0.32615 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.27948 0.25460 -0.19823 0.17100 0.16809 D118 D1 R7 D119 R22 1 -0.14809 -0.14076 -0.14050 -0.13829 -0.13770 RFO step: Lambda0=5.095001555D-06 Lambda=-2.80088244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.01121587 RMS(Int)= 0.00024445 Iteration 2 RMS(Cart)= 0.00012091 RMS(Int)= 0.00021363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58698 -0.00170 0.00000 0.00235 0.00263 2.58961 R2 2.02113 -0.00039 0.00000 0.00137 0.00141 2.02253 R3 2.03454 0.00040 0.00000 0.00008 -0.00003 2.03452 R4 4.73825 0.00595 0.00000 0.05576 0.05575 4.79401 R5 4.05147 -0.00017 0.00000 -0.02626 -0.02603 4.02544 R6 5.28080 0.00645 0.00000 0.08494 0.08474 5.36555 R7 4.49208 0.00321 0.00000 0.02354 0.02359 4.51567 R8 2.59374 -0.00187 0.00000 0.00113 0.00152 2.59526 R9 2.02281 -0.00182 0.00000 -0.00095 -0.00093 2.02187 R10 4.79419 0.00534 0.00000 0.04992 0.04992 4.84411 R11 4.75572 0.01142 0.00000 0.11732 0.11721 4.87293 R12 4.82832 0.00466 0.00000 0.04103 0.04101 4.86933 R13 5.08222 0.00199 0.00000 0.01489 0.01492 5.09714 R14 5.04290 0.00352 0.00000 0.03450 0.03455 5.07745 R15 2.02210 -0.00037 0.00000 0.00150 0.00152 2.02363 R16 2.03387 0.00048 0.00000 0.00007 -0.00005 2.03381 R17 4.02697 -0.00029 0.00000 -0.02308 -0.02284 4.00412 R18 4.79308 0.00496 0.00000 0.04666 0.04665 4.83973 R19 4.38313 0.00448 0.00000 0.04212 0.04207 4.42520 R20 5.36005 0.00537 0.00000 0.07504 0.07485 5.43490 R21 4.83416 -0.00297 0.00000 -0.04036 -0.04048 4.79368 R22 4.44836 0.00369 0.00000 0.03036 0.03044 4.47880 R23 5.40538 0.00578 0.00000 0.07631 0.07616 5.48154 R24 5.41216 0.00522 0.00000 0.06941 0.06922 5.48138 R25 4.49864 0.00319 0.00000 0.02418 0.02423 4.52288 R26 4.83715 -0.00349 0.00000 -0.04383 -0.04398 4.79317 R27 5.04311 0.00297 0.00000 0.02848 0.02856 5.07167 R28 4.96666 0.00347 0.00000 0.03393 0.03402 5.00068 R29 4.86838 -0.00366 0.00000 -0.04972 -0.04991 4.81847 R30 2.59176 -0.00198 0.00000 0.00096 0.00129 2.59305 R31 2.02217 -0.00096 0.00000 0.00064 0.00077 2.02294 R32 2.03025 0.00108 0.00000 0.00136 0.00127 2.03152 R33 2.58669 -0.00199 0.00000 0.00203 0.00251 2.58919 R34 2.02285 -0.00182 0.00000 -0.00105 -0.00102 2.02183 R35 2.02151 -0.00028 0.00000 0.00144 0.00143 2.02294 R36 2.03074 0.00035 0.00000 0.00033 0.00009 2.03083 A1 2.12642 0.00057 0.00000 0.00044 -0.00049 2.12593 A2 2.09517 0.00000 0.00000 -0.00106 -0.00113 2.09403 A3 1.52160 0.00174 0.00000 0.02019 0.02020 1.54180 A4 2.04708 0.00223 0.00000 0.02653 0.02642 2.07350 A5 2.04770 -0.00104 0.00000 -0.00701 -0.00704 2.04066 A6 2.10425 0.00092 0.00000 0.02250 0.02241 2.12665 A7 2.25486 0.00023 0.00000 0.01507 0.01504 2.26990 A8 1.27966 0.00201 0.00000 0.02902 0.02899 1.30865 A9 1.07890 -0.00017 0.00000 -0.00140 -0.00142 1.07747 A10 1.52639 -0.00195 0.00000 -0.01550 -0.01547 1.51092 A11 0.90366 -0.00135 0.00000 -0.00794 -0.00805 0.89561 A12 0.84228 -0.00201 0.00000 -0.01394 -0.01406 0.82821 A13 0.97678 -0.00177 0.00000 -0.01375 -0.01374 0.96304 A14 2.11182 0.00020 0.00000 -0.00022 -0.00124 2.11058 A15 2.07639 -0.00054 0.00000 -0.00422 -0.00413 2.07227 A16 1.83793 -0.00274 0.00000 -0.02742 -0.02737 1.81056 A17 1.23878 -0.00212 0.00000 -0.02697 -0.02701 1.21177 A18 2.04746 -0.00276 0.00000 -0.02976 -0.02975 2.01771 A19 2.07270 -0.00054 0.00000 -0.00397 -0.00386 2.06885 A20 1.85580 -0.00304 0.00000 -0.02996 -0.02994 1.82586 A21 2.04979 -0.00294 0.00000 -0.02979 -0.02985 2.01995 A22 1.94843 -0.00032 0.00000 0.00823 0.00821 1.95664 A23 1.25797 0.00111 0.00000 0.01931 0.01932 1.27728 A24 1.26894 0.00105 0.00000 0.01996 0.01990 1.28884 A25 0.97584 -0.00180 0.00000 -0.00930 -0.00939 0.96645 A26 1.05645 -0.00116 0.00000 -0.00486 -0.00500 1.05145 A27 0.83734 -0.00139 0.00000 -0.01015 -0.01017 0.82716 A28 0.84330 -0.00148 0.00000 -0.01275 -0.01269 0.83061 A29 1.05942 -0.00126 0.00000 -0.00658 -0.00670 1.05272 A30 0.94329 -0.00068 0.00000 -0.00082 -0.00095 0.94234 A31 2.11971 0.00040 0.00000 -0.00030 -0.00116 2.11855 A32 2.09855 0.00011 0.00000 -0.00111 -0.00122 2.09733 A33 2.05106 0.00235 0.00000 0.02789 0.02775 2.07881 A34 1.49081 0.00212 0.00000 0.02378 0.02381 1.51462 A35 2.04587 -0.00113 0.00000 -0.00754 -0.00761 2.03826 A36 2.13792 0.00084 0.00000 0.01832 0.01822 2.15614 A37 1.32664 0.00193 0.00000 0.02472 0.02468 1.35132 A38 2.30037 0.00011 0.00000 0.01060 0.01055 2.31092 A39 1.34971 0.00145 0.00000 0.01900 0.01907 1.36878 A40 1.50171 -0.00172 0.00000 -0.01284 -0.01277 1.48894 A41 1.09971 -0.00008 0.00000 -0.00094 -0.00093 1.09878 A42 2.18211 -0.00145 0.00000 -0.00886 -0.00901 2.17310 A43 0.83221 -0.00192 0.00000 -0.01319 -0.01329 0.81892 A44 0.90712 -0.00144 0.00000 -0.00875 -0.00888 0.89824 A45 0.86122 -0.00040 0.00000 -0.00038 -0.00055 0.86067 A46 0.97385 -0.00181 0.00000 -0.01403 -0.01402 0.95983 A47 0.76516 -0.00020 0.00000 0.00063 0.00041 0.76558 A48 1.20425 -0.00114 0.00000 -0.00727 -0.00739 1.19686 A49 0.86031 -0.00153 0.00000 -0.01174 -0.01170 0.84861 A50 0.89645 -0.00129 0.00000 -0.00757 -0.00767 0.88878 A51 0.86158 -0.00042 0.00000 -0.00043 -0.00060 0.86098 A52 2.07522 0.00158 0.00000 0.02718 0.02709 2.10231 A53 0.82417 -0.00190 0.00000 -0.01333 -0.01343 0.81075 A54 0.95814 -0.00167 0.00000 -0.01271 -0.01270 0.94544 A55 1.19744 -0.00118 0.00000 -0.00722 -0.00732 1.19011 A56 1.49461 0.00196 0.00000 0.02261 0.02262 1.51723 A57 2.23270 0.00084 0.00000 0.01983 0.01977 2.25247 A58 1.10373 -0.00006 0.00000 0.00051 0.00049 1.10422 A59 0.75658 -0.00010 0.00000 0.00147 0.00131 0.75789 A60 2.03888 0.00244 0.00000 0.02783 0.02775 2.06663 A61 1.27455 0.00252 0.00000 0.03254 0.03250 1.30705 A62 1.50566 -0.00169 0.00000 -0.01124 -0.01122 1.49444 A63 1.29275 0.00214 0.00000 0.02678 0.02687 1.31963 A64 2.18204 -0.00143 0.00000 -0.00705 -0.00720 2.17484 A65 2.12269 0.00076 0.00000 0.00165 0.00045 2.12314 A66 2.09987 -0.00008 0.00000 -0.00154 -0.00175 2.09812 A67 2.05252 -0.00119 0.00000 -0.00725 -0.00740 2.04512 A68 0.98549 -0.00191 0.00000 -0.01086 -0.01090 0.97459 A69 1.07004 -0.00135 0.00000 -0.00749 -0.00760 1.06244 A70 1.86220 -0.00296 0.00000 -0.03018 -0.03009 1.83211 A71 0.84402 -0.00147 0.00000 -0.01223 -0.01218 0.83184 A72 0.84987 -0.00158 0.00000 -0.01304 -0.01296 0.83690 A73 1.91691 -0.00028 0.00000 0.00929 0.00928 1.92619 A74 1.07119 -0.00137 0.00000 -0.00735 -0.00746 1.06373 A75 1.87459 -0.00318 0.00000 -0.03342 -0.03335 1.84125 A76 0.95519 -0.00078 0.00000 -0.00206 -0.00221 0.95298 A77 2.08753 -0.00324 0.00000 -0.03548 -0.03546 2.05207 A78 1.24379 0.00109 0.00000 0.02061 0.02055 1.26434 A79 2.06494 -0.00303 0.00000 -0.03133 -0.03134 2.03360 A80 1.22121 0.00125 0.00000 0.02214 0.02206 1.24327 A81 2.11494 0.00040 0.00000 0.00035 -0.00082 2.11411 A82 2.07590 -0.00075 0.00000 -0.00465 -0.00456 2.07134 A83 2.07222 -0.00056 0.00000 -0.00455 -0.00444 2.06778 A84 0.82205 -0.00176 0.00000 -0.01174 -0.01187 0.81018 A85 1.77968 -0.00244 0.00000 -0.01906 -0.01920 1.76049 A86 0.89687 -0.00118 0.00000 -0.00671 -0.00684 0.89003 A87 0.85327 -0.00035 0.00000 0.00121 0.00105 0.85432 A88 2.11628 0.00087 0.00000 0.02048 0.02040 2.13667 A89 0.96264 -0.00156 0.00000 -0.01197 -0.01198 0.95066 A90 0.75681 -0.00008 0.00000 0.00217 0.00198 0.75879 A91 2.01053 0.00275 0.00000 0.03222 0.03212 2.04266 A92 1.29931 0.00180 0.00000 0.02604 0.02600 1.32531 A93 1.54174 -0.00215 0.00000 -0.01873 -0.01869 1.52305 A94 1.19174 -0.00107 0.00000 -0.00516 -0.00528 1.18646 A95 1.49287 0.00216 0.00000 0.02503 0.02505 1.51791 A96 2.26084 0.00023 0.00000 0.01392 0.01385 2.27469 A97 1.10756 -0.00046 0.00000 -0.00587 -0.00583 1.10173 A98 1.35155 0.00141 0.00000 0.01885 0.01894 1.37049 A99 2.20223 -0.00183 0.00000 -0.01320 -0.01334 2.18889 A100 2.12607 0.00053 0.00000 0.00020 -0.00078 2.12529 A101 2.09634 0.00008 0.00000 -0.00078 -0.00075 2.09559 A102 2.04721 -0.00109 0.00000 -0.00684 -0.00691 2.04030 A103 0.87504 -0.00163 0.00000 -0.01347 -0.01336 0.86168 D1 -3.09790 0.00095 0.00000 0.00219 0.00219 -3.09571 D2 -0.18428 -0.00357 0.00000 -0.04073 -0.04069 -0.22498 D3 -2.04137 -0.00268 0.00000 -0.04176 -0.04184 -2.08321 D4 -1.15713 -0.00362 0.00000 -0.04655 -0.04649 -1.20362 D5 -1.65836 -0.00322 0.00000 -0.04834 -0.04817 -1.70654 D6 0.22685 0.00409 0.00000 0.05271 0.05268 0.27953 D7 3.14046 -0.00042 0.00000 0.00979 0.00979 -3.13293 D8 1.28338 0.00047 0.00000 0.00876 0.00865 1.29202 D9 2.16762 -0.00047 0.00000 0.00397 0.00400 2.17161 D10 1.66638 -0.00007 0.00000 0.00218 0.00231 1.66870 D11 -0.73166 0.00302 0.00000 0.03899 0.03920 -0.69246 D12 2.18196 -0.00149 0.00000 -0.00393 -0.00369 2.17827 D13 0.32488 -0.00060 0.00000 -0.00496 -0.00484 0.32004 D14 1.20911 -0.00154 0.00000 -0.00975 -0.00949 1.19962 D15 0.70788 -0.00115 0.00000 -0.01154 -0.01117 0.69671 D16 -1.58701 0.00509 0.00000 0.05496 0.05510 -1.53192 D17 1.32660 0.00058 0.00000 0.01204 0.01221 1.33881 D18 -0.53048 0.00147 0.00000 0.01101 0.01106 -0.51942 D19 0.35375 0.00053 0.00000 0.00622 0.00641 0.36017 D20 -0.14748 0.00093 0.00000 0.00443 0.00473 -0.14275 D21 2.57000 0.00066 0.00000 0.00031 0.00058 2.57058 D22 3.04426 0.00077 0.00000 -0.00111 -0.00084 3.04341 D23 2.07101 0.00223 0.00000 0.01480 0.01509 2.08610 D24 3.04462 0.00043 0.00000 0.00317 0.00325 3.04787 D25 -2.76431 0.00055 0.00000 0.00174 0.00182 -2.76249 D26 2.54563 0.00201 0.00000 0.01766 0.01775 2.56338 D27 -1.94576 0.00008 0.00000 -0.00171 -0.00139 -1.94715 D28 -2.55421 -0.00063 0.00000 -0.00566 -0.00557 -2.55979 D29 0.36939 -0.00149 0.00000 -0.01766 -0.01759 0.35180 D30 2.63635 0.00125 0.00000 0.01290 0.01306 2.64941 D31 -1.83878 -0.00035 0.00000 -0.00281 -0.00284 -1.84162 D32 1.99731 0.00070 0.00000 0.00398 0.00410 2.00141 D33 2.56774 0.00093 0.00000 0.00754 0.00752 2.57526 D34 3.11639 -0.00074 0.00000 -0.00415 -0.00418 3.11221 D35 -0.23953 -0.00430 0.00000 -0.05471 -0.05470 -0.29423 D36 1.54649 -0.00486 0.00000 -0.05274 -0.05284 1.49365 D37 0.72020 -0.00283 0.00000 -0.03707 -0.03734 0.68286 D38 0.20230 0.00377 0.00000 0.03871 0.03866 0.24096 D39 3.12957 0.00020 0.00000 -0.01185 -0.01186 3.11771 D40 -1.36759 -0.00035 0.00000 -0.00988 -0.01000 -1.37759 D41 -2.19388 0.00167 0.00000 0.00579 0.00550 -2.18838 D42 2.05232 0.00272 0.00000 0.03902 0.03910 2.09142 D43 -1.30359 -0.00085 0.00000 -0.01154 -0.01142 -1.31501 D44 0.48243 -0.00140 0.00000 -0.00957 -0.00956 0.47287 D45 -0.34386 0.00062 0.00000 0.00610 0.00594 -0.33792 D46 1.66231 0.00342 0.00000 0.04591 0.04578 1.70809 D47 -1.69361 -0.00014 0.00000 -0.00465 -0.00474 -1.69835 D48 0.09241 -0.00070 0.00000 -0.00268 -0.00287 0.08954 D49 -0.73388 0.00133 0.00000 0.01299 0.01262 -0.72126 D50 -2.56066 -0.00183 0.00000 -0.01744 -0.01748 -2.57814 D51 -1.56123 -0.00115 0.00000 -0.01140 -0.01156 -1.57279 D52 -2.04141 -0.00204 0.00000 -0.01478 -0.01505 -2.05646 D53 -3.08375 -0.00040 0.00000 -0.00210 -0.00214 -3.08589 D54 -2.08433 0.00029 0.00000 0.00394 0.00378 -2.08055 D55 -2.56451 -0.00061 0.00000 0.00056 0.00029 -2.56421 D56 2.72551 -0.00052 0.00000 -0.00122 -0.00120 2.72431 D57 -2.55825 0.00016 0.00000 0.00481 0.00472 -2.55354 D58 -3.03843 -0.00073 0.00000 0.00143 0.00123 -3.03720 D59 2.47946 -0.00050 0.00000 -0.00713 -0.00713 2.47233 D60 -2.48286 0.00042 0.00000 0.00713 0.00714 -2.47572 D61 -3.12371 -0.00010 0.00000 -0.00072 -0.00072 -3.12444 D62 3.11769 0.00011 0.00000 0.00159 0.00165 3.11934 D63 -1.84463 0.00102 0.00000 0.01585 0.01592 -1.82871 D64 -2.48548 0.00050 0.00000 0.00800 0.00805 -2.47743 D65 1.80562 -0.00084 0.00000 -0.01298 -0.01299 1.79263 D66 3.12649 0.00007 0.00000 0.00128 0.00128 3.12777 D67 2.48564 -0.00045 0.00000 -0.00657 -0.00658 2.47905 D68 2.55326 0.00185 0.00000 0.01774 0.01775 2.57101 D69 1.55046 0.00120 0.00000 0.01168 0.01186 1.56232 D70 2.07147 0.00210 0.00000 0.01479 0.01509 2.08656 D71 3.04600 0.00036 0.00000 0.00342 0.00346 3.04946 D72 2.04320 -0.00030 0.00000 -0.00265 -0.00244 2.04076 D73 2.56421 0.00061 0.00000 0.00047 0.00079 2.56500 D74 -2.76062 0.00056 0.00000 0.00161 0.00167 -2.75895 D75 2.51977 -0.00009 0.00000 -0.00446 -0.00423 2.51554 D76 3.04078 0.00081 0.00000 -0.00134 -0.00100 3.03978 D77 1.91359 -0.00001 0.00000 0.00290 0.00258 1.91617 D78 -2.55315 -0.00070 0.00000 -0.00145 -0.00175 -2.55490 D79 -3.03459 -0.00073 0.00000 0.00080 0.00051 -3.03408 D80 -2.01878 -0.00234 0.00000 -0.01872 -0.01893 -2.03771 D81 -3.08491 -0.00032 0.00000 -0.00192 -0.00195 -3.08686 D82 2.71683 -0.00035 0.00000 0.00034 0.00031 2.71714 D83 -2.55053 -0.00196 0.00000 -0.01918 -0.01913 -2.56967 D84 -2.07904 0.00030 0.00000 0.00366 0.00344 -2.07560 D85 -2.56048 0.00027 0.00000 0.00591 0.00570 -2.55478 D86 -1.54466 -0.00134 0.00000 -0.01361 -0.01375 -1.55841 D87 -0.36915 0.00150 0.00000 0.01781 0.01773 -0.35142 D88 -2.62212 -0.00148 0.00000 -0.01420 -0.01433 -2.63645 D89 1.85493 0.00018 0.00000 0.00020 0.00027 1.85520 D90 -2.01562 -0.00096 0.00000 -0.00521 -0.00534 -2.02095 D91 -2.60220 -0.00089 0.00000 -0.00711 -0.00700 -2.60920 D92 -1.76997 -0.00067 0.00000 -0.00359 -0.00365 -1.77361 D93 2.00721 0.00046 0.00000 0.00826 0.00811 2.01531 D94 -2.03119 -0.00071 0.00000 -0.00294 -0.00305 -2.03424 D95 -2.60982 -0.00088 0.00000 -0.00590 -0.00588 -2.61570 D96 -1.78579 -0.00049 0.00000 -0.00128 -0.00134 -1.78713 D97 -0.38708 0.00169 0.00000 0.01912 0.01907 -0.36801 D98 -2.61030 -0.00158 0.00000 -0.01389 -0.01412 -2.62442 D99 1.83400 0.00027 0.00000 0.00136 0.00141 1.83541 D100 1.98856 0.00088 0.00000 0.00599 0.00615 1.99470 D101 2.57090 0.00097 0.00000 0.00844 0.00838 2.57929 D102 1.74277 0.00059 0.00000 0.00396 0.00405 1.74682 D103 0.38794 -0.00170 0.00000 -0.01943 -0.01937 0.36857 D104 2.62900 0.00132 0.00000 0.01340 0.01361 2.64261 D105 -1.82823 -0.00053 0.00000 -0.00414 -0.00421 -1.83244 D106 -2.00833 -0.00021 0.00000 -0.00714 -0.00693 -2.01526 D107 -0.88274 -0.00051 0.00000 0.00191 0.00170 -0.88104 D108 -0.32658 0.00044 0.00000 0.00507 0.00491 -0.32167 D109 -0.72594 0.00124 0.00000 0.01387 0.01336 -0.71257 D110 0.77510 -0.00341 0.00000 -0.04384 -0.04408 0.73103 D111 -2.14952 0.00149 0.00000 0.00374 0.00346 -2.14607 D112 0.48987 -0.00159 0.00000 -0.00978 -0.00984 0.48003 D113 0.09051 -0.00079 0.00000 -0.00098 -0.00139 0.08912 D114 1.59155 -0.00544 0.00000 -0.05869 -0.05883 1.53272 D115 -1.33308 -0.00053 0.00000 -0.01112 -0.01129 -1.34437 D116 1.98773 0.00335 0.00000 0.04819 0.04831 2.03603 D117 1.58836 0.00416 0.00000 0.05699 0.05676 1.64513 D118 3.08941 -0.00050 0.00000 -0.00072 -0.00068 3.08873 D119 0.16478 0.00441 0.00000 0.04686 0.04685 0.21163 D120 -1.29363 -0.00102 0.00000 -0.01358 -0.01345 -1.30708 D121 -1.69299 -0.00022 0.00000 -0.00478 -0.00500 -1.69799 D122 -0.19195 -0.00487 0.00000 -0.06249 -0.06244 -0.25439 D123 -3.11658 0.00004 0.00000 -0.01492 -0.01491 -3.13148 D124 -0.53421 0.00152 0.00000 0.01138 0.01132 -0.52289 D125 0.30226 -0.00033 0.00000 -0.00273 -0.00262 0.29964 D126 -2.04809 -0.00261 0.00000 -0.04056 -0.04071 -2.08880 D127 1.27455 0.00069 0.00000 0.00918 0.00906 1.28361 D128 -0.14615 0.00075 0.00000 0.00323 0.00354 -0.14261 D129 0.69032 -0.00109 0.00000 -0.01088 -0.01040 0.67992 D130 -1.66003 -0.00337 0.00000 -0.04870 -0.04849 -1.70852 D131 1.66261 -0.00007 0.00000 0.00104 0.00128 1.66389 D132 -1.61048 0.00517 0.00000 0.05681 0.05693 -1.55355 D133 -0.77401 0.00332 0.00000 0.04270 0.04299 -0.73102 D134 -3.12436 0.00105 0.00000 0.00488 0.00490 -3.11945 D135 0.19828 0.00434 0.00000 0.05462 0.05467 0.25295 D136 1.31459 0.00025 0.00000 0.00932 0.00948 1.32407 D137 2.15106 -0.00160 0.00000 -0.00479 -0.00446 2.14660 D138 -0.19928 -0.00388 0.00000 -0.04261 -0.04255 -0.24184 D139 3.12335 -0.00058 0.00000 0.00713 0.00722 3.13057 Item Value Threshold Converged? Maximum Force 0.011424 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.063690 0.001800 NO RMS Displacement 0.011214 0.001200 NO Predicted change in Energy=-1.241159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318251 1.759593 -3.117660 2 6 0 -0.163749 0.657938 -2.317423 3 6 0 -0.628657 -0.572390 -2.712703 4 1 0 0.074782 2.716302 -2.842471 5 1 0 0.532847 0.704771 -1.506676 6 1 0 -0.488376 -1.443058 -2.105255 7 1 0 -1.346743 -0.648380 -3.510754 8 1 0 -1.019511 1.737254 -3.934268 9 6 0 1.152888 -0.980486 -3.784734 10 6 0 0.993596 0.138710 -4.562495 11 6 0 1.490406 1.352781 -4.166894 12 1 0 0.727297 -1.922668 -4.062436 13 1 0 0.275201 0.115238 -5.354996 14 1 0 1.354765 2.236301 -4.755920 15 1 0 2.205547 1.407016 -3.366556 16 1 0 1.861067 -0.980894 -2.975923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370363 0.000000 3 C 2.387150 1.373351 0.000000 4 H 1.070279 2.137624 3.365585 0.000000 5 H 2.105300 1.069930 2.105881 2.457728 0.000000 6 H 3.363165 2.136489 1.070857 4.261562 2.452421 7 H 2.647764 2.128376 1.076247 3.713277 3.062713 8 H 1.076621 2.124015 2.641864 1.829763 3.060889 9 C 3.180766 2.563390 2.118891 3.964393 2.900706 10 C 2.536879 2.578642 2.561074 3.232133 3.141774 11 C 2.130171 2.576738 3.211134 2.370079 2.900620 12 H 3.942691 3.240148 2.341718 4.840881 3.670580 13 H 2.839324 3.116738 2.876023 3.621945 3.901731 14 H 2.389588 3.277710 3.999680 2.351605 3.684931 15 H 2.560433 2.697288 3.518279 2.555202 2.598120 16 H 3.504253 2.686871 2.536708 4.108270 2.600831 6 7 8 9 10 6 H 0.000000 7 H 1.828588 0.000000 8 H 3.706990 2.444933 0.000000 9 C 2.393403 2.536438 3.482497 0.000000 10 C 3.276623 2.683814 2.646245 1.372182 0.000000 11 C 3.997831 3.533353 2.549826 2.388326 1.370142 12 H 2.353390 2.495957 4.057436 1.070492 2.137814 13 H 3.684041 2.571974 2.515091 2.106340 1.069907 14 H 4.894985 4.143666 2.561513 3.366254 2.137228 15 H 4.119591 4.106606 3.291254 2.642561 2.123134 16 H 2.547851 3.269045 4.074860 1.075032 2.126788 11 12 13 14 15 11 C 0.000000 12 H 3.364790 0.000000 13 H 2.102337 2.455232 0.000000 14 H 1.070493 4.262822 2.454232 0.000000 15 H 1.074667 3.708944 3.057584 1.828079 0.000000 16 H 2.646099 1.831088 3.062102 3.711478 2.444049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898296 -1.285770 0.244992 2 6 0 -0.300968 -1.191274 -0.411309 3 6 0 -1.418123 -0.709301 0.225684 4 1 0 1.786893 -1.620160 -0.249048 5 1 0 -0.309292 -1.255504 -1.479277 6 1 0 -2.352390 -0.607361 -0.287627 7 1 0 -1.446544 -0.654065 1.300137 8 1 0 0.929072 -1.231784 1.319818 9 6 0 -0.900383 1.294384 -0.229167 10 6 0 0.305933 1.175194 0.413856 11 6 0 1.418048 0.721040 -0.245109 12 1 0 -1.784984 1.602637 0.288920 13 1 0 0.322751 1.203652 1.483252 14 1 0 2.359317 0.605131 0.251412 15 1 0 1.425323 0.672068 -1.318636 16 1 0 -0.946965 1.259748 -1.302630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525500 4.2722081 2.6254364 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.9980442175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.584512957 A.U. after 12 cycles Convg = 0.7605D-08 -V/T = 2.0006 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 0.020944549 -0.000672695 0.005402468 2 6 -0.042606760 0.011411421 0.030960034 3 6 0.021973383 -0.001527779 0.004601055 4 1 -0.007974033 0.003410328 0.006316585 5 1 -0.001800501 0.001384859 0.006083560 6 1 -0.007147912 0.000837683 0.005476936 7 1 -0.000077916 -0.001022371 0.003657489 8 1 0.000642831 0.002857113 0.003293228 9 6 -0.026367359 0.002297652 -0.001697714 10 6 0.044968829 -0.012455830 -0.033710915 11 6 -0.022795136 0.001392186 -0.004797942 12 1 0.009396996 -0.003854282 -0.007151758 13 1 0.002162179 -0.001718796 -0.006557153 14 1 0.006917425 -0.000978748 -0.005834986 15 1 0.000869972 0.001401705 -0.002743264 16 1 0.000893455 -0.002762447 -0.003297623 ------------------------------------------------------------------- Cartesian Forces: Max 0.044968829 RMS 0.013716426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009149154 RMS 0.001761532 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03419 0.00330 0.00382 0.00426 0.00730 Eigenvalues --- 0.00782 0.00818 0.00891 0.00906 0.00953 Eigenvalues --- 0.01012 0.01113 0.01119 0.01228 0.01289 Eigenvalues --- 0.01547 0.01584 0.02037 0.02127 0.02783 Eigenvalues --- 0.03433 0.03491 0.03830 0.04472 0.04661 Eigenvalues --- 0.04974 0.05180 0.06212 0.12691 0.17815 Eigenvalues --- 0.18350 0.18691 0.19559 0.23489 0.24401 Eigenvalues --- 0.24519 0.25694 0.27599 0.29958 0.31141 Eigenvalues --- 0.31551 0.32526 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28057 0.25716 -0.19790 0.17251 0.16960 D118 R7 D1 R22 D119 1 -0.14711 -0.14171 -0.13981 -0.13890 -0.13743 RFO step: Lambda0=8.404029870D-06 Lambda=-2.29967821D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.01146650 RMS(Int)= 0.00025415 Iteration 2 RMS(Cart)= 0.00012505 RMS(Int)= 0.00022030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58961 -0.00091 0.00000 0.00424 0.00455 2.59416 R2 2.02253 -0.00019 0.00000 0.00160 0.00166 2.02420 R3 2.03452 0.00017 0.00000 -0.00040 -0.00049 2.03403 R4 4.79401 0.00469 0.00000 0.05025 0.05023 4.84423 R5 4.02544 -0.00060 0.00000 -0.03306 -0.03291 3.99253 R6 5.36555 0.00568 0.00000 0.08739 0.08718 5.45273 R7 4.51567 0.00246 0.00000 0.02052 0.02053 4.53620 R8 2.59526 -0.00092 0.00000 0.00276 0.00315 2.59841 R9 2.02187 -0.00104 0.00000 0.00034 0.00044 2.02231 R10 4.84411 0.00422 0.00000 0.04507 0.04506 4.88917 R11 4.87293 0.00915 0.00000 0.11162 0.11157 4.98449 R12 4.86933 0.00362 0.00000 0.03576 0.03572 4.90505 R13 5.09714 0.00156 0.00000 0.01288 0.01294 5.11007 R14 5.07745 0.00284 0.00000 0.03180 0.03187 5.10932 R15 2.02363 -0.00016 0.00000 0.00161 0.00165 2.02528 R16 2.03381 0.00025 0.00000 -0.00028 -0.00039 2.03342 R17 4.00412 -0.00069 0.00000 -0.02737 -0.02720 3.97692 R18 4.83973 0.00394 0.00000 0.04271 0.04270 4.88243 R19 4.42520 0.00354 0.00000 0.03991 0.03985 4.46506 R20 5.43490 0.00485 0.00000 0.07875 0.07856 5.51346 R21 4.79368 -0.00269 0.00000 -0.04260 -0.04274 4.75094 R22 4.47880 0.00290 0.00000 0.02773 0.02779 4.50659 R23 5.48154 0.00509 0.00000 0.07857 0.07841 5.55995 R24 5.48138 0.00463 0.00000 0.07133 0.07114 5.55252 R25 4.52288 0.00241 0.00000 0.02203 0.02206 4.54493 R26 4.79317 -0.00304 0.00000 -0.04561 -0.04577 4.74740 R27 5.07167 0.00242 0.00000 0.02661 0.02674 5.09841 R28 5.00068 0.00283 0.00000 0.03216 0.03227 5.03295 R29 4.81847 -0.00322 0.00000 -0.05282 -0.05303 4.76544 R30 2.59305 -0.00097 0.00000 0.00280 0.00314 2.59618 R31 2.02294 -0.00052 0.00000 0.00117 0.00132 2.02425 R32 2.03152 0.00058 0.00000 0.00052 0.00044 2.03196 R33 2.58919 -0.00115 0.00000 0.00391 0.00442 2.59361 R34 2.02183 -0.00103 0.00000 0.00028 0.00040 2.02223 R35 2.02294 -0.00010 0.00000 0.00162 0.00164 2.02458 R36 2.03083 0.00023 0.00000 0.00000 -0.00025 2.03058 A1 2.12593 0.00027 0.00000 -0.00221 -0.00325 2.12268 A2 2.09403 -0.00006 0.00000 -0.00176 -0.00190 2.09213 A3 1.54180 0.00145 0.00000 0.02032 0.02033 1.56213 A4 2.07350 0.00186 0.00000 0.02677 0.02665 2.10015 A5 2.04066 -0.00077 0.00000 -0.00674 -0.00684 2.03382 A6 2.12665 0.00102 0.00000 0.02530 0.02526 2.15191 A7 2.26990 0.00045 0.00000 0.01731 0.01733 2.28723 A8 1.30865 0.00181 0.00000 0.03115 0.03118 1.33983 A9 1.07747 -0.00011 0.00000 0.00028 0.00029 1.07776 A10 1.51092 -0.00145 0.00000 -0.01360 -0.01355 1.49737 A11 0.89561 -0.00098 0.00000 -0.00713 -0.00726 0.88835 A12 0.82821 -0.00152 0.00000 -0.01389 -0.01404 0.81418 A13 0.96304 -0.00134 0.00000 -0.01361 -0.01361 0.94943 A14 2.11058 0.00002 0.00000 -0.00202 -0.00303 2.10755 A15 2.07227 -0.00042 0.00000 -0.00374 -0.00357 2.06870 A16 1.81056 -0.00215 0.00000 -0.02693 -0.02689 1.78367 A17 1.21177 -0.00183 0.00000 -0.02747 -0.02751 1.18426 A18 2.01771 -0.00224 0.00000 -0.02961 -0.02962 1.98809 A19 2.06885 -0.00043 0.00000 -0.00317 -0.00298 2.06586 A20 1.82586 -0.00243 0.00000 -0.02890 -0.02890 1.79696 A21 2.01995 -0.00240 0.00000 -0.02921 -0.02928 1.99066 A22 1.95664 0.00002 0.00000 0.01275 0.01271 1.96935 A23 1.27728 0.00110 0.00000 0.02275 0.02277 1.30005 A24 1.28884 0.00108 0.00000 0.02332 0.02327 1.31212 A25 0.96645 -0.00123 0.00000 -0.00794 -0.00804 0.95841 A26 1.05145 -0.00079 0.00000 -0.00419 -0.00433 1.04712 A27 0.82716 -0.00105 0.00000 -0.00956 -0.00961 0.81755 A28 0.83061 -0.00113 0.00000 -0.01188 -0.01185 0.81877 A29 1.05272 -0.00088 0.00000 -0.00560 -0.00573 1.04699 A30 0.94234 -0.00043 0.00000 -0.00048 -0.00062 0.94173 A31 2.11855 0.00017 0.00000 -0.00223 -0.00314 2.11541 A32 2.09733 -0.00004 0.00000 -0.00209 -0.00223 2.09511 A33 2.07881 0.00198 0.00000 0.02733 0.02719 2.10600 A34 1.51462 0.00173 0.00000 0.02358 0.02360 1.53822 A35 2.03826 -0.00083 0.00000 -0.00727 -0.00737 2.03088 A36 2.15614 0.00093 0.00000 0.02003 0.01995 2.17609 A37 1.35132 0.00167 0.00000 0.02579 0.02580 1.37712 A38 2.31092 0.00033 0.00000 0.01156 0.01154 2.32246 A39 1.36878 0.00132 0.00000 0.02019 0.02028 1.38906 A40 1.48894 -0.00124 0.00000 -0.01124 -0.01115 1.47779 A41 1.09878 -0.00006 0.00000 0.00006 0.00010 1.09888 A42 2.17310 -0.00105 0.00000 -0.00748 -0.00760 2.16550 A43 0.81892 -0.00141 0.00000 -0.01330 -0.01342 0.80549 A44 0.89824 -0.00100 0.00000 -0.00817 -0.00832 0.88992 A45 0.86067 -0.00027 0.00000 -0.00010 -0.00027 0.86040 A46 0.95983 -0.00133 0.00000 -0.01410 -0.01411 0.94572 A47 0.76558 -0.00015 0.00000 0.00057 0.00035 0.76592 A48 1.19686 -0.00085 0.00000 -0.00746 -0.00757 1.18929 A49 0.84861 -0.00113 0.00000 -0.01168 -0.01163 0.83697 A50 0.88878 -0.00089 0.00000 -0.00686 -0.00697 0.88182 A51 0.86098 -0.00028 0.00000 -0.00019 -0.00035 0.86063 A52 2.10231 0.00156 0.00000 0.02896 0.02892 2.13123 A53 0.81075 -0.00141 0.00000 -0.01329 -0.01340 0.79735 A54 0.94544 -0.00122 0.00000 -0.01254 -0.01254 0.93291 A55 1.19011 -0.00086 0.00000 -0.00728 -0.00738 1.18273 A56 1.51723 0.00161 0.00000 0.02257 0.02258 1.53981 A57 2.25247 0.00096 0.00000 0.02106 0.02104 2.27351 A58 1.10422 -0.00001 0.00000 0.00152 0.00152 1.10574 A59 0.75789 -0.00005 0.00000 0.00155 0.00139 0.75928 A60 2.06663 0.00204 0.00000 0.02767 0.02760 2.09423 A61 1.30705 0.00219 0.00000 0.03364 0.03365 1.34070 A62 1.49444 -0.00119 0.00000 -0.00988 -0.00984 1.48460 A63 1.31963 0.00190 0.00000 0.02805 0.02818 1.34781 A64 2.17484 -0.00099 0.00000 -0.00574 -0.00587 2.16897 A65 2.12314 0.00038 0.00000 -0.00131 -0.00258 2.12056 A66 2.09812 -0.00017 0.00000 -0.00225 -0.00249 2.09563 A67 2.04512 -0.00087 0.00000 -0.00718 -0.00738 2.03773 A68 0.97459 -0.00132 0.00000 -0.00939 -0.00945 0.96514 A69 1.06244 -0.00095 0.00000 -0.00660 -0.00671 1.05573 A70 1.83211 -0.00237 0.00000 -0.02927 -0.02920 1.80291 A71 0.83184 -0.00111 0.00000 -0.01154 -0.01151 0.82033 A72 0.83690 -0.00121 0.00000 -0.01216 -0.01211 0.82480 A73 1.92619 0.00008 0.00000 0.01423 0.01419 1.94037 A74 1.06373 -0.00096 0.00000 -0.00649 -0.00661 1.05712 A75 1.84125 -0.00253 0.00000 -0.03285 -0.03279 1.80845 A76 0.95298 -0.00052 0.00000 -0.00177 -0.00193 0.95106 A77 2.05207 -0.00264 0.00000 -0.03538 -0.03537 2.01670 A78 1.26434 0.00111 0.00000 0.02424 0.02420 1.28855 A79 2.03360 -0.00248 0.00000 -0.03085 -0.03087 2.00273 A80 1.24327 0.00125 0.00000 0.02586 0.02579 1.26906 A81 2.11411 0.00014 0.00000 -0.00195 -0.00313 2.11098 A82 2.07134 -0.00058 0.00000 -0.00386 -0.00369 2.06764 A83 2.06778 -0.00044 0.00000 -0.00389 -0.00368 2.06410 A84 0.81018 -0.00131 0.00000 -0.01163 -0.01177 0.79842 A85 1.76049 -0.00184 0.00000 -0.01699 -0.01713 1.74336 A86 0.89003 -0.00084 0.00000 -0.00599 -0.00614 0.88389 A87 0.85432 -0.00022 0.00000 0.00173 0.00158 0.85590 A88 2.13667 0.00095 0.00000 0.02314 0.02309 2.15976 A89 0.95066 -0.00117 0.00000 -0.01193 -0.01196 0.93869 A90 0.75879 -0.00005 0.00000 0.00232 0.00212 0.76091 A91 2.04266 0.00231 0.00000 0.03245 0.03235 2.07500 A92 1.32531 0.00160 0.00000 0.02798 0.02799 1.35330 A93 1.52305 -0.00163 0.00000 -0.01683 -0.01677 1.50628 A94 1.18646 -0.00078 0.00000 -0.00502 -0.00514 1.18133 A95 1.51791 0.00181 0.00000 0.02514 0.02516 1.54307 A96 2.27469 0.00042 0.00000 0.01585 0.01580 2.29049 A97 1.10173 -0.00037 0.00000 -0.00431 -0.00424 1.09749 A98 1.37049 0.00127 0.00000 0.02055 0.02067 1.39115 A99 2.18889 -0.00138 0.00000 -0.01112 -0.01123 2.17766 A100 2.12529 0.00023 0.00000 -0.00223 -0.00333 2.12196 A101 2.09559 0.00000 0.00000 -0.00155 -0.00158 2.09401 A102 2.04030 -0.00081 0.00000 -0.00662 -0.00673 2.03357 A103 0.86168 -0.00121 0.00000 -0.01340 -0.01329 0.84839 D1 -3.09571 0.00061 0.00000 -0.00072 -0.00071 -3.09642 D2 -0.22498 -0.00293 0.00000 -0.03883 -0.03875 -0.26373 D3 -2.08321 -0.00251 0.00000 -0.04491 -0.04492 -2.12813 D4 -1.20362 -0.00316 0.00000 -0.04878 -0.04866 -1.25228 D5 -1.70654 -0.00294 0.00000 -0.05063 -0.05041 -1.75695 D6 0.27953 0.00360 0.00000 0.05481 0.05473 0.33426 D7 -3.13293 0.00006 0.00000 0.01671 0.01669 -3.11624 D8 1.29202 0.00048 0.00000 0.01063 0.01052 1.30255 D9 2.17161 -0.00016 0.00000 0.00676 0.00679 2.17840 D10 1.66870 0.00005 0.00000 0.00491 0.00503 1.67373 D11 -0.69246 0.00267 0.00000 0.03912 0.03926 -0.65320 D12 2.17827 -0.00087 0.00000 0.00102 0.00122 2.17949 D13 0.32004 -0.00045 0.00000 -0.00506 -0.00495 0.31509 D14 1.19962 -0.00110 0.00000 -0.00893 -0.00869 1.19094 D15 0.69671 -0.00088 0.00000 -0.01078 -0.01044 0.68627 D16 -1.53192 0.00425 0.00000 0.05496 0.05508 -1.47684 D17 1.33881 0.00071 0.00000 0.01686 0.01704 1.35585 D18 -0.51942 0.00112 0.00000 0.01078 0.01087 -0.50855 D19 0.36017 0.00048 0.00000 0.00691 0.00713 0.36729 D20 -0.14275 0.00070 0.00000 0.00506 0.00537 -0.13737 D21 2.57058 0.00046 0.00000 -0.00027 0.00001 2.57059 D22 3.04341 0.00048 0.00000 -0.00175 -0.00148 3.04194 D23 2.08610 0.00174 0.00000 0.01401 0.01432 2.10042 D24 3.04787 0.00036 0.00000 0.00334 0.00341 3.05128 D25 -2.76249 0.00038 0.00000 0.00186 0.00193 -2.76056 D26 2.56338 0.00164 0.00000 0.01762 0.01773 2.58111 D27 -1.94715 0.00006 0.00000 -0.00149 -0.00112 -1.94827 D28 -2.55979 -0.00048 0.00000 -0.00524 -0.00514 -2.56492 D29 0.35180 -0.00126 0.00000 -0.01757 -0.01752 0.33428 D30 2.64941 0.00105 0.00000 0.01375 0.01396 2.66337 D31 -1.84162 -0.00024 0.00000 -0.00144 -0.00147 -1.84309 D32 2.00141 0.00051 0.00000 0.00413 0.00428 2.00568 D33 2.57526 0.00071 0.00000 0.00790 0.00789 2.58314 D34 3.11221 -0.00048 0.00000 -0.00308 -0.00311 3.10910 D35 -0.29423 -0.00375 0.00000 -0.05597 -0.05590 -0.35012 D36 1.49365 -0.00403 0.00000 -0.05298 -0.05305 1.44061 D37 0.68286 -0.00253 0.00000 -0.03750 -0.03769 0.64517 D38 0.24096 0.00305 0.00000 0.03503 0.03496 0.27592 D39 3.11771 -0.00022 0.00000 -0.01785 -0.01783 3.09988 D40 -1.37759 -0.00049 0.00000 -0.01487 -0.01498 -1.39257 D41 -2.18838 0.00101 0.00000 0.00062 0.00037 -2.18801 D42 2.09142 0.00251 0.00000 0.04099 0.04100 2.13243 D43 -1.31501 -0.00077 0.00000 -0.01190 -0.01179 -1.32680 D44 0.47287 -0.00104 0.00000 -0.00891 -0.00894 0.46393 D45 -0.33792 0.00046 0.00000 0.00657 0.00641 -0.33151 D46 1.70809 0.00302 0.00000 0.04684 0.04668 1.75476 D47 -1.69835 -0.00025 0.00000 -0.00605 -0.00612 -1.70446 D48 0.08954 -0.00053 0.00000 -0.00306 -0.00327 0.08627 D49 -0.72126 0.00097 0.00000 0.01242 0.01209 -0.70917 D50 -2.57814 -0.00147 0.00000 -0.01750 -0.01755 -2.59569 D51 -1.57279 -0.00097 0.00000 -0.01183 -0.01200 -1.58479 D52 -2.05646 -0.00159 0.00000 -0.01470 -0.01499 -2.07144 D53 -3.08589 -0.00027 0.00000 -0.00181 -0.00185 -3.08774 D54 -2.08055 0.00022 0.00000 0.00385 0.00371 -2.07685 D55 -2.56421 -0.00039 0.00000 0.00098 0.00072 -2.56350 D56 2.72431 -0.00032 0.00000 -0.00089 -0.00087 2.72344 D57 -2.55354 0.00017 0.00000 0.00477 0.00469 -2.54885 D58 -3.03720 -0.00044 0.00000 0.00190 0.00170 -3.03550 D59 2.47233 -0.00047 0.00000 -0.00681 -0.00681 2.46551 D60 -2.47572 0.00041 0.00000 0.00742 0.00743 -2.46830 D61 -3.12444 -0.00008 0.00000 -0.00066 -0.00067 -3.12510 D62 3.11934 0.00007 0.00000 0.00177 0.00183 3.12117 D63 -1.82871 0.00095 0.00000 0.01600 0.01607 -1.81264 D64 -2.47743 0.00046 0.00000 0.00792 0.00798 -2.46945 D65 1.79263 -0.00083 0.00000 -0.01286 -0.01288 1.77976 D66 3.12777 0.00004 0.00000 0.00137 0.00136 3.12913 D67 2.47905 -0.00045 0.00000 -0.00672 -0.00673 2.47232 D68 2.57101 0.00152 0.00000 0.01767 0.01770 2.58871 D69 1.56232 0.00105 0.00000 0.01205 0.01225 1.57457 D70 2.08656 0.00166 0.00000 0.01437 0.01470 2.10126 D71 3.04946 0.00031 0.00000 0.00370 0.00372 3.05317 D72 2.04076 -0.00015 0.00000 -0.00192 -0.00173 2.03903 D73 2.56500 0.00046 0.00000 0.00039 0.00072 2.56572 D74 -2.75895 0.00037 0.00000 0.00175 0.00180 -2.75715 D75 2.51554 -0.00009 0.00000 -0.00387 -0.00365 2.51189 D76 3.03978 0.00052 0.00000 -0.00155 -0.00120 3.03858 D77 1.91617 -0.00004 0.00000 0.00273 0.00237 1.91853 D78 -2.55490 -0.00050 0.00000 -0.00138 -0.00166 -2.55656 D79 -3.03408 -0.00045 0.00000 0.00093 0.00063 -3.03345 D80 -2.03771 -0.00183 0.00000 -0.01870 -0.01895 -2.05666 D81 -3.08686 -0.00024 0.00000 -0.00176 -0.00177 -3.08863 D82 2.71714 -0.00019 0.00000 0.00054 0.00052 2.71766 D83 -2.56967 -0.00158 0.00000 -0.01909 -0.01906 -2.58873 D84 -2.07560 0.00019 0.00000 0.00328 0.00309 -2.07251 D85 -2.55478 0.00023 0.00000 0.00558 0.00538 -2.54941 D86 -1.55841 -0.00115 0.00000 -0.01405 -0.01421 -1.57261 D87 -0.35142 0.00128 0.00000 0.01761 0.01754 -0.33388 D88 -2.63645 -0.00122 0.00000 -0.01462 -0.01476 -2.65120 D89 1.85520 0.00009 0.00000 -0.00088 -0.00081 1.85439 D90 -2.02095 -0.00071 0.00000 -0.00488 -0.00503 -2.02599 D91 -2.60920 -0.00067 0.00000 -0.00684 -0.00674 -2.61594 D92 -1.77361 -0.00049 0.00000 -0.00322 -0.00328 -1.77689 D93 2.01531 0.00041 0.00000 0.00783 0.00768 2.02300 D94 -2.03424 -0.00050 0.00000 -0.00274 -0.00286 -2.03710 D95 -2.61570 -0.00064 0.00000 -0.00573 -0.00572 -2.62142 D96 -1.78713 -0.00031 0.00000 -0.00084 -0.00091 -1.78804 D97 -0.36801 0.00144 0.00000 0.01908 0.01905 -0.34896 D98 -2.62442 -0.00128 0.00000 -0.01425 -0.01452 -2.63894 D99 1.83541 0.00018 0.00000 0.00073 0.00077 1.83618 D100 1.99470 0.00069 0.00000 0.00622 0.00640 2.00110 D101 2.57929 0.00075 0.00000 0.00877 0.00871 2.58800 D102 1.74682 0.00047 0.00000 0.00414 0.00423 1.75105 D103 0.36857 -0.00142 0.00000 -0.01933 -0.01929 0.34928 D104 2.64261 0.00112 0.00000 0.01457 0.01484 2.65744 D105 -1.83244 -0.00038 0.00000 -0.00260 -0.00266 -1.83510 D106 -2.01526 -0.00024 0.00000 -0.00722 -0.00701 -2.02227 D107 -0.88104 -0.00030 0.00000 0.00280 0.00260 -0.87844 D108 -0.32167 0.00032 0.00000 0.00546 0.00529 -0.31637 D109 -0.71257 0.00093 0.00000 0.01311 0.01264 -0.69994 D110 0.73103 -0.00302 0.00000 -0.04436 -0.04451 0.68651 D111 -2.14607 0.00085 0.00000 -0.00182 -0.00205 -2.14812 D112 0.48003 -0.00118 0.00000 -0.00903 -0.00913 0.47090 D113 0.08912 -0.00057 0.00000 -0.00138 -0.00178 0.08734 D114 1.53272 -0.00452 0.00000 -0.05885 -0.05893 1.47379 D115 -1.34437 -0.00065 0.00000 -0.01631 -0.01647 -1.36085 D116 2.03603 0.00309 0.00000 0.05049 0.05050 2.08653 D117 1.64513 0.00370 0.00000 0.05814 0.05784 1.70297 D118 3.08873 -0.00025 0.00000 0.00067 0.00069 3.08942 D119 0.21163 0.00362 0.00000 0.04321 0.04315 0.25478 D120 -1.30708 -0.00092 0.00000 -0.01402 -0.01391 -1.32099 D121 -1.69799 -0.00031 0.00000 -0.00636 -0.00656 -1.70455 D122 -0.25439 -0.00426 0.00000 -0.06383 -0.06371 -0.31810 D123 -3.13148 -0.00039 0.00000 -0.02129 -0.02126 3.13045 D124 -0.52289 0.00113 0.00000 0.01098 0.01098 -0.51191 D125 0.29964 -0.00024 0.00000 -0.00289 -0.00277 0.29687 D126 -2.08880 -0.00246 0.00000 -0.04375 -0.04382 -2.13262 D127 1.28361 0.00063 0.00000 0.01084 0.01073 1.29433 D128 -0.14261 0.00058 0.00000 0.00406 0.00438 -0.13824 D129 0.67992 -0.00080 0.00000 -0.00981 -0.00937 0.67054 D130 -1.70852 -0.00302 0.00000 -0.05067 -0.05042 -1.75894 D131 1.66389 0.00007 0.00000 0.00391 0.00413 1.66801 D132 -1.55355 0.00433 0.00000 0.05715 0.05723 -1.49631 D133 -0.73102 0.00296 0.00000 0.04328 0.04349 -0.68753 D134 -3.11945 0.00073 0.00000 0.00242 0.00244 -3.11702 D135 0.25295 0.00382 0.00000 0.05700 0.05698 0.30993 D136 1.32407 0.00045 0.00000 0.01470 0.01486 1.33893 D137 2.14660 -0.00093 0.00000 0.00083 0.00111 2.14771 D138 -0.24184 -0.00315 0.00000 -0.04003 -0.03994 -0.28177 D139 3.13057 -0.00006 0.00000 0.01455 0.01461 -3.13801 Item Value Threshold Converged? Maximum Force 0.009149 0.000450 NO RMS Force 0.001762 0.000300 NO Maximum Displacement 0.068197 0.001800 NO RMS Displacement 0.011466 0.001200 NO Predicted change in Energy=-1.036044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304305 1.761807 -3.109650 2 6 0 -0.177824 0.665205 -2.293584 3 6 0 -0.615483 -0.571658 -2.705047 4 1 0 0.068485 2.723340 -2.820063 5 1 0 0.507502 0.714988 -1.473161 6 1 0 -0.493657 -1.437985 -2.085979 7 1 0 -1.334156 -0.651106 -3.501951 8 1 0 -1.004314 1.743819 -3.927099 9 6 0 1.139195 -0.982227 -3.791987 10 6 0 1.008895 0.130145 -4.587657 11 6 0 1.474759 1.352851 -4.173336 12 1 0 0.737169 -1.930665 -4.085732 13 1 0 0.302566 0.102698 -5.391085 14 1 0 1.358680 2.231045 -4.775924 15 1 0 2.187169 1.412258 -3.371107 16 1 0 1.848431 -0.986485 -2.983801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372769 0.000000 3 C 2.388638 1.375019 0.000000 4 H 1.071158 2.138637 3.367202 0.000000 5 H 2.105459 1.070161 2.105730 2.457714 0.000000 6 H 3.364881 2.136881 1.071732 4.262806 2.452175 7 H 2.652667 2.128364 1.076039 3.717427 3.061684 8 H 1.076363 2.124820 2.646891 1.826441 3.060374 9 C 3.174744 2.587235 2.104496 3.977724 2.942198 10 C 2.563458 2.637681 2.583670 3.276189 3.208351 11 C 2.112757 2.595642 3.198237 2.384784 2.938265 12 H 3.958757 3.284441 2.362808 4.869171 3.725286 13 H 2.885460 3.184604 2.917597 3.678684 3.970771 14 H 2.400452 3.312810 4.005121 2.394232 3.732449 15 H 2.529424 2.704133 3.497773 2.551746 2.628624 16 H 3.493310 2.703736 2.514092 4.117987 2.641048 6 7 8 9 10 6 H 0.000000 7 H 1.824992 0.000000 8 H 3.711383 2.454631 0.000000 9 C 2.405074 2.512216 3.470477 0.000000 10 C 3.312866 2.697961 2.663322 1.373842 0.000000 11 C 4.002560 3.515197 2.521763 2.389691 1.372480 12 H 2.399308 2.503689 4.069368 1.071189 2.138388 13 H 3.732479 2.610729 2.558216 2.105736 1.070117 14 H 4.912101 4.145017 2.557661 3.367703 2.138124 15 H 4.118527 4.083421 3.256474 2.647442 2.124179 16 H 2.548590 3.241885 4.059867 1.075266 2.126978 11 12 13 14 15 11 C 0.000000 12 H 3.366481 0.000000 13 H 2.102340 2.455074 0.000000 14 H 1.071359 4.264091 2.454315 0.000000 15 H 1.074536 3.713264 3.057284 1.824916 0.000000 16 H 2.650871 1.827739 3.061214 3.715382 2.453308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833803 -1.323500 0.253015 2 6 0 -0.373645 -1.209003 -0.389990 3 6 0 -1.450071 -0.624096 0.234404 4 1 0 1.692302 -1.739432 -0.234180 5 1 0 -0.397143 -1.310477 -1.455070 6 1 0 -2.387487 -0.504333 -0.271084 7 1 0 -1.471968 -0.543241 1.307177 8 1 0 0.879088 -1.248506 1.325808 9 6 0 -0.834972 1.332239 -0.238151 10 6 0 0.377639 1.195163 0.392901 11 6 0 1.450062 0.632941 -0.253254 12 1 0 -1.690268 1.726162 0.272473 13 1 0 0.407539 1.262265 1.460493 14 1 0 2.393819 0.500848 0.236321 15 1 0 1.450487 0.554729 -1.324941 16 1 0 -0.893268 1.279524 -1.310541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5568339 4.2274666 2.6014744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4454660497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594854813 A.U. after 12 cycles Convg = 0.8804D-08 -V/T = 2.0008 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 0.019148418 -0.000338145 0.003546301 2 6 -0.033182785 0.008743826 0.022926105 3 6 0.019365841 -0.002223638 0.003353709 4 1 -0.006882374 0.002691118 0.005315548 5 1 -0.002135460 0.001483041 0.006394921 6 1 -0.005994923 0.000863201 0.004461161 7 1 -0.000156652 -0.000763138 0.003313026 8 1 0.000368579 0.002497805 0.003115678 9 6 -0.023165515 0.001617904 -0.000458219 10 6 0.035143626 -0.009455543 -0.025098972 11 6 -0.020623240 0.002036998 -0.003389715 12 1 0.007951270 -0.003065288 -0.005925520 13 1 0.002508841 -0.001773409 -0.006959309 14 1 0.005885325 -0.001008961 -0.004816379 15 1 0.001094050 0.001082984 -0.002645223 16 1 0.000674999 -0.002388755 -0.003133114 ------------------------------------------------------------------- Cartesian Forces: Max 0.035143626 RMS 0.011061546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007114722 RMS 0.001432769 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03402 0.00331 0.00424 0.00445 0.00722 Eigenvalues --- 0.00779 0.00813 0.00889 0.00906 0.00954 Eigenvalues --- 0.01015 0.01101 0.01122 0.01225 0.01286 Eigenvalues --- 0.01544 0.01579 0.02015 0.02106 0.02749 Eigenvalues --- 0.03397 0.03452 0.03803 0.04453 0.04620 Eigenvalues --- 0.04947 0.05145 0.06095 0.12612 0.17768 Eigenvalues --- 0.18248 0.18603 0.19445 0.23423 0.24289 Eigenvalues --- 0.24383 0.25641 0.27532 0.29812 0.31047 Eigenvalues --- 0.31463 0.32413 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28187 0.25965 -0.19781 0.17384 0.17090 D118 R7 R22 D1 D119 1 -0.14572 -0.14271 -0.13981 -0.13855 -0.13608 RFO step: Lambda0=6.644484061D-06 Lambda=-1.83318436D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.01168901 RMS(Int)= 0.00026377 Iteration 2 RMS(Cart)= 0.00012813 RMS(Int)= 0.00022654 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59416 -0.00041 0.00000 0.00539 0.00571 2.59987 R2 2.02420 -0.00009 0.00000 0.00175 0.00183 2.02602 R3 2.03403 0.00006 0.00000 -0.00071 -0.00079 2.03324 R4 4.84423 0.00357 0.00000 0.04484 0.04481 4.88904 R5 3.99253 -0.00088 0.00000 -0.03803 -0.03792 3.95461 R6 5.45273 0.00484 0.00000 0.09011 0.08988 5.54261 R7 4.53620 0.00181 0.00000 0.01813 0.01811 4.55431 R8 2.59841 -0.00037 0.00000 0.00402 0.00440 2.60281 R9 2.02231 -0.00057 0.00000 0.00122 0.00140 2.02371 R10 4.88917 0.00321 0.00000 0.03994 0.03991 4.92908 R11 4.98449 0.00711 0.00000 0.10465 0.10462 5.08912 R12 4.90505 0.00270 0.00000 0.03092 0.03086 4.93592 R13 5.11007 0.00122 0.00000 0.01251 0.01259 5.12266 R14 5.10932 0.00223 0.00000 0.02903 0.02912 5.13844 R15 2.02528 -0.00006 0.00000 0.00165 0.00171 2.02699 R16 2.03342 0.00012 0.00000 -0.00047 -0.00057 2.03285 R17 3.97692 -0.00092 0.00000 -0.03149 -0.03137 3.94555 R18 4.88243 0.00302 0.00000 0.03856 0.03854 4.92096 R19 4.46506 0.00272 0.00000 0.03741 0.03733 4.50239 R20 5.51346 0.00422 0.00000 0.08245 0.08226 5.59572 R21 4.75094 -0.00236 0.00000 -0.04487 -0.04500 4.70595 R22 4.50659 0.00221 0.00000 0.02549 0.02554 4.53213 R23 5.55995 0.00434 0.00000 0.08066 0.08049 5.64044 R24 5.55252 0.00397 0.00000 0.07370 0.07350 5.62601 R25 4.54493 0.00177 0.00000 0.01989 0.01988 4.56481 R26 4.74740 -0.00259 0.00000 -0.04733 -0.04749 4.69991 R27 5.09841 0.00192 0.00000 0.02503 0.02517 5.12358 R28 5.03295 0.00226 0.00000 0.03113 0.03125 5.06420 R29 4.76544 -0.00277 0.00000 -0.05416 -0.05436 4.71108 R30 2.59618 -0.00038 0.00000 0.00429 0.00463 2.60082 R31 2.02425 -0.00029 0.00000 0.00150 0.00166 2.02591 R32 2.03196 0.00029 0.00000 0.00003 -0.00002 2.03194 R33 2.59361 -0.00061 0.00000 0.00508 0.00559 2.59920 R34 2.02223 -0.00056 0.00000 0.00118 0.00139 2.02362 R35 2.02458 -0.00002 0.00000 0.00171 0.00175 2.02633 R36 2.03058 0.00018 0.00000 -0.00016 -0.00042 2.03016 A1 2.12268 0.00007 0.00000 -0.00447 -0.00557 2.11710 A2 2.09213 -0.00012 0.00000 -0.00271 -0.00290 2.08924 A3 1.56213 0.00116 0.00000 0.01990 0.01991 1.58204 A4 2.10015 0.00152 0.00000 0.02651 0.02637 2.12652 A5 2.03382 -0.00059 0.00000 -0.00700 -0.00717 2.02665 A6 2.15191 0.00103 0.00000 0.02729 0.02730 2.17921 A7 2.28723 0.00055 0.00000 0.01859 0.01865 2.30588 A8 1.33983 0.00158 0.00000 0.03254 0.03263 1.37246 A9 1.07776 -0.00002 0.00000 0.00246 0.00250 1.08026 A10 1.49737 -0.00103 0.00000 -0.01156 -0.01149 1.48588 A11 0.88835 -0.00069 0.00000 -0.00647 -0.00663 0.88172 A12 0.81418 -0.00116 0.00000 -0.01434 -0.01451 0.79967 A13 0.94943 -0.00102 0.00000 -0.01371 -0.01372 0.93570 A14 2.10755 -0.00006 0.00000 -0.00314 -0.00412 2.10342 A15 2.06870 -0.00032 0.00000 -0.00314 -0.00290 2.06580 A16 1.78367 -0.00165 0.00000 -0.02585 -0.02583 1.75784 A17 1.18426 -0.00154 0.00000 -0.02751 -0.02756 1.15670 A18 1.98809 -0.00178 0.00000 -0.02883 -0.02885 1.95924 A19 2.06586 -0.00033 0.00000 -0.00239 -0.00213 2.06373 A20 1.79696 -0.00189 0.00000 -0.02755 -0.02755 1.76941 A21 1.99066 -0.00190 0.00000 -0.02851 -0.02857 1.96209 A22 1.96935 0.00026 0.00000 0.01738 0.01733 1.98668 A23 1.30005 0.00107 0.00000 0.02647 0.02650 1.32655 A24 1.31212 0.00107 0.00000 0.02687 0.02683 1.33895 A25 0.95841 -0.00082 0.00000 -0.00666 -0.00677 0.95163 A26 1.04712 -0.00052 0.00000 -0.00361 -0.00375 1.04337 A27 0.81755 -0.00078 0.00000 -0.00922 -0.00927 0.80828 A28 0.81877 -0.00085 0.00000 -0.01103 -0.01101 0.80775 A29 1.04699 -0.00060 0.00000 -0.00460 -0.00474 1.04225 A30 0.94173 -0.00026 0.00000 -0.00017 -0.00031 0.94141 A31 2.11541 0.00002 0.00000 -0.00381 -0.00474 2.11067 A32 2.09511 -0.00014 0.00000 -0.00325 -0.00342 2.09169 A33 2.10600 0.00161 0.00000 0.02656 0.02640 2.13240 A34 1.53822 0.00137 0.00000 0.02285 0.02286 1.56108 A35 2.03088 -0.00062 0.00000 -0.00737 -0.00752 2.02337 A36 2.17609 0.00093 0.00000 0.02164 0.02158 2.19766 A37 1.37712 0.00142 0.00000 0.02675 0.02679 1.40390 A38 2.32246 0.00042 0.00000 0.01231 0.01232 2.33478 A39 1.38906 0.00117 0.00000 0.02129 0.02140 1.41047 A40 1.47779 -0.00086 0.00000 -0.00970 -0.00959 1.46819 A41 1.09888 -0.00001 0.00000 0.00147 0.00154 1.10042 A42 2.16550 -0.00074 0.00000 -0.00613 -0.00623 2.15927 A43 0.80549 -0.00105 0.00000 -0.01377 -0.01390 0.79159 A44 0.88992 -0.00070 0.00000 -0.00756 -0.00772 0.88220 A45 0.86040 -0.00018 0.00000 0.00013 -0.00003 0.86037 A46 0.94572 -0.00099 0.00000 -0.01427 -0.01428 0.93144 A47 0.76592 -0.00011 0.00000 0.00043 0.00021 0.76613 A48 1.18929 -0.00065 0.00000 -0.00789 -0.00801 1.18128 A49 0.83697 -0.00083 0.00000 -0.01163 -0.01157 0.82540 A50 0.88182 -0.00061 0.00000 -0.00614 -0.00626 0.87555 A51 0.86063 -0.00019 0.00000 0.00001 -0.00013 0.86050 A52 2.13123 0.00146 0.00000 0.03055 0.03054 2.16177 A53 0.79735 -0.00105 0.00000 -0.01354 -0.01367 0.78368 A54 0.93291 -0.00090 0.00000 -0.01249 -0.01249 0.92042 A55 1.18273 -0.00065 0.00000 -0.00758 -0.00768 1.17505 A56 1.53981 0.00127 0.00000 0.02201 0.02203 1.56184 A57 2.27351 0.00096 0.00000 0.02192 0.02194 2.29545 A58 1.10574 0.00004 0.00000 0.00274 0.00277 1.10851 A59 0.75928 -0.00002 0.00000 0.00155 0.00139 0.76067 A60 2.09423 0.00166 0.00000 0.02735 0.02728 2.12151 A61 1.34070 0.00186 0.00000 0.03450 0.03455 1.37525 A62 1.48460 -0.00082 0.00000 -0.00873 -0.00868 1.47592 A63 1.34781 0.00166 0.00000 0.02919 0.02935 1.37716 A64 2.16897 -0.00066 0.00000 -0.00463 -0.00473 2.16424 A65 2.12056 0.00012 0.00000 -0.00375 -0.00506 2.11549 A66 2.09563 -0.00023 0.00000 -0.00325 -0.00352 2.09210 A67 2.03773 -0.00066 0.00000 -0.00762 -0.00787 2.02987 A68 0.96514 -0.00089 0.00000 -0.00801 -0.00808 0.95706 A69 1.05573 -0.00065 0.00000 -0.00573 -0.00584 1.04989 A70 1.80291 -0.00184 0.00000 -0.02808 -0.02803 1.77488 A71 0.82033 -0.00084 0.00000 -0.01088 -0.01086 0.80947 A72 0.82480 -0.00091 0.00000 -0.01144 -0.01140 0.81340 A73 1.94037 0.00033 0.00000 0.01936 0.01931 1.95969 A74 1.05712 -0.00066 0.00000 -0.00570 -0.00582 1.05130 A75 1.80845 -0.00197 0.00000 -0.03156 -0.03152 1.77694 A76 0.95106 -0.00033 0.00000 -0.00149 -0.00164 0.94941 A77 2.01670 -0.00212 0.00000 -0.03454 -0.03454 1.98216 A78 1.28855 0.00110 0.00000 0.02818 0.02815 1.31670 A79 2.00273 -0.00198 0.00000 -0.03021 -0.03024 1.97249 A80 1.26906 0.00121 0.00000 0.02989 0.02983 1.29888 A81 2.11098 0.00000 0.00000 -0.00347 -0.00463 2.10635 A82 2.06764 -0.00043 0.00000 -0.00312 -0.00287 2.06477 A83 2.06410 -0.00034 0.00000 -0.00304 -0.00274 2.06136 A84 0.79842 -0.00099 0.00000 -0.01201 -0.01216 0.78625 A85 1.74336 -0.00135 0.00000 -0.01465 -0.01478 1.72858 A86 0.88389 -0.00059 0.00000 -0.00546 -0.00563 0.87827 A87 0.85590 -0.00013 0.00000 0.00190 0.00176 0.85766 A88 2.15976 0.00095 0.00000 0.02507 0.02504 2.18481 A89 0.93869 -0.00088 0.00000 -0.01215 -0.01219 0.92650 A90 0.76091 -0.00003 0.00000 0.00214 0.00193 0.76284 A91 2.07500 0.00190 0.00000 0.03204 0.03192 2.10692 A92 1.35330 0.00140 0.00000 0.02929 0.02932 1.38262 A93 1.50628 -0.00119 0.00000 -0.01448 -0.01440 1.49188 A94 1.18133 -0.00058 0.00000 -0.00545 -0.00557 1.17575 A95 1.54307 0.00146 0.00000 0.02457 0.02458 1.56765 A96 2.29049 0.00051 0.00000 0.01690 0.01688 2.30737 A97 1.09749 -0.00024 0.00000 -0.00195 -0.00185 1.09564 A98 1.39115 0.00113 0.00000 0.02196 0.02211 1.41326 A99 2.17766 -0.00099 0.00000 -0.00884 -0.00893 2.16874 A100 2.12196 0.00005 0.00000 -0.00424 -0.00539 2.11657 A101 2.09401 -0.00007 0.00000 -0.00263 -0.00273 2.09128 A102 2.03357 -0.00062 0.00000 -0.00693 -0.00710 2.02647 A103 0.84839 -0.00090 0.00000 -0.01337 -0.01324 0.83515 D1 -3.09642 0.00034 0.00000 -0.00292 -0.00288 -3.09930 D2 -0.26373 -0.00232 0.00000 -0.03504 -0.03493 -0.29866 D3 -2.12813 -0.00226 0.00000 -0.04673 -0.04668 -2.17481 D4 -1.25228 -0.00269 0.00000 -0.04994 -0.04977 -1.30205 D5 -1.75695 -0.00257 0.00000 -0.05150 -0.05125 -1.80820 D6 0.33426 0.00307 0.00000 0.05618 0.05606 0.39032 D7 -3.11624 0.00042 0.00000 0.02406 0.02401 -3.09223 D8 1.30255 0.00048 0.00000 0.01237 0.01226 1.31481 D9 2.17840 0.00005 0.00000 0.00916 0.00917 2.18756 D10 1.67373 0.00017 0.00000 0.00760 0.00769 1.68141 D11 -0.65320 0.00225 0.00000 0.03832 0.03841 -0.61479 D12 2.17949 -0.00041 0.00000 0.00619 0.00636 2.18585 D13 0.31509 -0.00035 0.00000 -0.00549 -0.00539 0.30970 D14 1.19094 -0.00078 0.00000 -0.00871 -0.00848 1.18245 D15 0.68627 -0.00066 0.00000 -0.01026 -0.00996 0.67630 D16 -1.47684 0.00347 0.00000 0.05457 0.05469 -1.42216 D17 1.35585 0.00081 0.00000 0.02245 0.02263 1.37848 D18 -0.50855 0.00087 0.00000 0.01077 0.01088 -0.49767 D19 0.36729 0.00044 0.00000 0.00755 0.00779 0.37509 D20 -0.13737 0.00056 0.00000 0.00600 0.00631 -0.13106 D21 2.57059 0.00033 0.00000 -0.00044 -0.00016 2.57043 D22 3.04194 0.00031 0.00000 -0.00196 -0.00168 3.04026 D23 2.10042 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-0.00473 -0.00493 -2.19294 D42 2.13243 0.00221 0.00000 0.04234 0.04231 2.17473 D43 -1.32680 -0.00066 0.00000 -0.01230 -0.01218 -1.33898 D44 0.46393 -0.00078 0.00000 -0.00872 -0.00878 0.45515 D45 -0.33151 0.00036 0.00000 0.00708 0.00693 -0.32457 D46 1.75476 0.00256 0.00000 0.04718 0.04699 1.80176 D47 -1.70446 -0.00032 0.00000 -0.00746 -0.00750 -1.71196 D48 0.08627 -0.00043 0.00000 -0.00389 -0.00410 0.08217 D49 -0.70917 0.00071 0.00000 0.01191 0.01162 -0.69755 D50 -2.59569 -0.00118 0.00000 -0.01773 -0.01779 -2.61347 D51 -1.58479 -0.00083 0.00000 -0.01252 -0.01269 -1.59748 D52 -2.07144 -0.00125 0.00000 -0.01495 -0.01524 -2.08668 D53 -3.08774 -0.00019 0.00000 -0.00173 -0.00175 -3.08950 D54 -2.07685 0.00017 0.00000 0.00348 0.00335 -2.07350 D55 -2.56350 -0.00025 0.00000 0.00105 0.00079 -2.56271 D56 2.72344 -0.00020 0.00000 -0.00073 -0.00071 2.72273 D57 -2.54885 0.00015 0.00000 0.00448 0.00439 -2.54446 D58 -3.03550 -0.00027 0.00000 0.00205 0.00184 -3.03366 D59 2.46551 -0.00041 0.00000 -0.00664 -0.00666 2.45886 D60 -2.46830 0.00037 0.00000 0.00762 0.00762 -2.46068 D61 -3.12510 -0.00007 0.00000 -0.00063 -0.00064 -3.12574 D62 3.12117 0.00005 0.00000 0.00174 0.00180 3.12296 D63 -1.81264 0.00084 0.00000 0.01600 0.01607 -1.79657 D64 -2.46945 0.00040 0.00000 0.00775 0.00782 -2.46163 D65 1.77976 -0.00076 0.00000 -0.01304 -0.01306 1.76670 D66 3.12913 0.00002 0.00000 0.00123 0.00122 3.13035 D67 2.47232 -0.00042 0.00000 -0.00702 -0.00704 2.46529 D68 2.58871 0.00123 0.00000 0.01789 0.01792 2.60663 D69 1.57457 0.00091 0.00000 0.01293 0.01313 1.58770 D70 2.10126 0.00132 0.00000 0.01465 0.01502 2.11627 D71 3.05317 0.00026 0.00000 0.00394 0.00394 3.05711 D72 2.03903 -0.00006 0.00000 -0.00102 -0.00085 2.03818 D73 2.56572 0.00035 0.00000 0.00070 0.00103 2.56675 D74 -2.75715 0.00025 0.00000 0.00195 0.00197 -2.75518 D75 2.51189 -0.00007 0.00000 -0.00301 -0.00281 2.50907 D76 3.03858 0.00034 0.00000 -0.00129 -0.00093 3.03765 D77 1.91853 -0.00008 0.00000 0.00195 0.00154 1.92007 D78 -2.55656 -0.00036 0.00000 -0.00144 -0.00172 -2.55828 D79 -3.03345 -0.00028 0.00000 0.00089 0.00059 -3.03287 D80 -2.05666 -0.00146 0.00000 -0.01887 -0.01915 -2.07581 D81 -3.08863 -0.00017 0.00000 -0.00172 -0.00172 -3.09035 D82 2.71766 -0.00009 0.00000 0.00060 0.00059 2.71825 D83 -2.58873 -0.00127 0.00000 -0.01916 -0.01915 -2.60788 D84 -2.07251 0.00010 0.00000 0.00268 0.00250 -2.07001 D85 -2.54941 0.00019 0.00000 0.00500 0.00481 -2.54460 D86 -1.57261 -0.00099 0.00000 -0.01476 -0.01493 -1.58754 D87 -0.33388 0.00106 0.00000 0.01730 0.01723 -0.31665 D88 -2.65120 -0.00101 0.00000 -0.01513 -0.01528 -2.66648 D89 1.85439 0.00001 0.00000 -0.00200 -0.00192 1.85246 D90 -2.02599 -0.00055 0.00000 -0.00508 -0.00526 -2.03125 D91 -2.61594 -0.00051 0.00000 -0.00699 -0.00690 -2.62284 D92 -1.77689 -0.00036 0.00000 -0.00320 -0.00326 -1.78016 D93 2.02300 0.00033 0.00000 0.00691 0.00678 2.02978 D94 -2.03710 -0.00037 0.00000 -0.00304 -0.00319 -2.04029 D95 -2.62142 -0.00047 0.00000 -0.00601 -0.00601 -2.62743 D96 -1.78804 -0.00020 0.00000 -0.00081 -0.00088 -1.78892 D97 -0.34896 0.00120 0.00000 0.01899 0.01897 -0.32999 D98 -2.63894 -0.00105 0.00000 -0.01497 -0.01528 -2.65422 D99 1.83618 0.00011 0.00000 0.00007 0.00011 1.83629 D100 2.00110 0.00056 0.00000 0.00666 0.00687 2.00797 D101 2.58800 0.00060 0.00000 0.00917 0.00911 2.59711 D102 1.75105 0.00037 0.00000 0.00446 0.00456 1.75561 D103 0.34928 -0.00117 0.00000 -0.01913 -0.01910 0.33019 D104 2.65744 0.00097 0.00000 0.01568 0.01597 2.67341 D105 -1.83510 -0.00024 0.00000 -0.00089 -0.00095 -1.83605 D106 -2.02227 -0.00022 0.00000 -0.00670 -0.00651 -2.02878 D107 -0.87844 -0.00016 0.00000 0.00310 0.00292 -0.87552 D108 -0.31637 0.00025 0.00000 0.00577 0.00561 -0.31076 D109 -0.69994 0.00068 0.00000 0.01227 0.01184 -0.68809 D110 0.68651 -0.00255 0.00000 -0.04381 -0.04390 0.64261 D111 -2.14812 0.00036 0.00000 -0.00772 -0.00792 -2.15604 D112 0.47090 -0.00088 0.00000 -0.00889 -0.00902 0.46188 D113 0.08734 -0.00044 0.00000 -0.00239 -0.00279 0.08455 D114 1.47379 -0.00368 0.00000 -0.05847 -0.05854 1.41525 D115 -1.36085 -0.00076 0.00000 -0.02238 -0.02255 -1.38340 D116 2.08653 0.00272 0.00000 0.05185 0.05178 2.13831 D117 1.70297 0.00315 0.00000 0.05835 0.05801 1.76098 D118 3.08942 -0.00009 0.00000 0.00227 0.00227 3.09169 D119 0.25478 0.00283 0.00000 0.03836 0.03825 0.29304 D120 -1.32099 -0.00080 0.00000 -0.01443 -0.01433 -1.33532 D121 -1.70455 -0.00036 0.00000 -0.00793 -0.00810 -1.71265 D122 -0.31810 -0.00360 0.00000 -0.06401 -0.06384 -0.38195 D123 3.13045 -0.00068 0.00000 -0.02793 -0.02786 3.10259 D124 -0.51191 0.00086 0.00000 0.01093 0.01097 -0.50094 D125 0.29687 -0.00018 0.00000 -0.00326 -0.00315 0.29372 D126 -2.13262 -0.00222 0.00000 -0.04559 -0.04558 -2.17820 D127 1.29433 0.00058 0.00000 0.01273 0.01263 1.30696 D128 -0.13824 0.00048 0.00000 0.00525 0.00557 -0.13267 D129 0.67054 -0.00057 0.00000 -0.00895 -0.00856 0.66199 D130 -1.75894 -0.00260 0.00000 -0.05127 -0.05099 -1.80993 D131 1.66801 0.00019 0.00000 0.00705 0.00722 1.67523 D132 -1.49631 0.00355 0.00000 0.05708 0.05715 -1.43916 D133 -0.68753 0.00251 0.00000 0.04289 0.04303 -0.64451 D134 -3.11702 0.00047 0.00000 0.00056 0.00059 -3.11642 D135 0.30993 0.00327 0.00000 0.05888 0.05880 0.36874 D136 1.33893 0.00062 0.00000 0.02105 0.02121 1.36014 D137 2.14771 -0.00042 0.00000 0.00686 0.00709 2.15480 D138 -0.28177 -0.00246 0.00000 -0.03547 -0.03535 -0.31712 D139 -3.13801 0.00034 0.00000 0.02285 0.02286 -3.11514 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 0.071912 0.001800 NO RMS Displacement 0.011692 0.001200 NO Predicted change in Energy=-8.434560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289027 1.763771 -3.102379 2 6 0 -0.190528 0.672007 -2.271024 3 6 0 -0.601316 -0.571441 -2.697846 4 1 0 0.062171 2.729703 -2.797274 5 1 0 0.480338 0.725779 -1.438029 6 1 0 -0.498784 -1.432684 -2.066741 7 1 0 -1.321690 -0.653673 -3.492525 8 1 0 -0.989563 1.750656 -3.918919 9 6 0 1.124336 -0.983723 -3.798508 10 6 0 1.022892 0.122152 -4.611486 11 6 0 1.457767 1.353360 -4.179241 12 1 0 0.746984 -1.937938 -4.109008 13 1 0 0.332161 0.089576 -5.429139 14 1 0 1.362366 2.225365 -4.795930 15 1 0 2.169518 1.417183 -3.377061 16 1 0 1.835487 -0.992064 -2.992053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375791 0.000000 3 C 2.390478 1.377348 0.000000 4 H 1.072126 2.138903 3.368628 0.000000 5 H 2.106991 1.070903 2.107106 2.457259 0.000000 6 H 3.366581 2.136932 1.072636 4.263076 2.452126 7 H 2.657564 2.128150 1.075739 3.720979 3.061233 8 H 1.075947 2.125440 2.652148 1.822846 3.060359 9 C 3.167162 2.608355 2.087895 3.990012 2.984793 10 C 2.587170 2.693044 2.604062 3.318685 3.275601 11 C 2.092692 2.611974 3.184213 2.398300 2.977158 12 H 3.973571 3.326999 2.382562 4.896579 3.781616 13 H 2.933022 3.253632 2.961129 3.737630 4.044215 14 H 2.410038 3.346573 4.010003 2.437107 3.781830 15 H 2.498002 2.710796 3.477568 2.549465 2.662933 16 H 3.481430 2.719145 2.490279 4.127243 2.683730 6 7 8 9 10 6 H 0.000000 7 H 1.821234 0.000000 8 H 3.715519 2.464329 0.000000 9 C 2.415595 2.487087 3.458308 0.000000 10 C 3.347946 2.711281 2.679859 1.376294 0.000000 11 C 4.006593 3.496448 2.492997 2.391253 1.375436 12 H 2.445010 2.511733 4.081354 1.072068 2.138359 13 H 3.783314 2.652945 2.605168 2.106768 1.070854 14 H 4.928862 4.146310 2.554616 3.368940 2.138403 15 H 4.118071 4.060826 3.222515 2.652239 2.125008 16 H 2.549347 3.214460 4.045058 1.075256 2.127052 11 12 13 14 15 11 C 0.000000 12 H 3.367905 0.000000 13 H 2.103898 2.454717 0.000000 14 H 1.072288 4.264229 2.454357 0.000000 15 H 1.074316 3.717012 3.057686 1.821495 0.000000 16 H 2.655767 1.824035 3.060935 3.718826 2.462575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624829 -1.428787 0.259233 2 6 0 -0.571181 -1.167277 -0.368438 3 6 0 -1.524276 -0.382161 0.241719 4 1 0 1.390707 -2.006210 -0.219796 5 1 0 -0.629214 -1.302374 -1.429200 6 1 0 -2.446089 -0.148356 -0.254410 7 1 0 -1.526786 -0.278132 1.312413 8 1 0 0.694873 -1.344366 1.329573 9 6 0 -0.624101 1.437639 -0.245436 10 6 0 0.573365 1.155433 0.371509 11 6 0 1.524435 0.388027 -0.259665 12 1 0 -1.389240 1.996528 0.256097 13 1 0 0.632732 1.257894 1.435795 14 1 0 2.451091 0.143346 0.221208 15 1 0 1.505457 0.286447 -1.328999 16 1 0 -0.701950 1.377989 -1.316209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641091 4.1881876 2.5793553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9512737920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603260707 A.U. after 14 cycles Convg = 0.4798D-08 -V/T = 2.0010 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 0.016674689 -0.000073487 0.002447333 2 6 -0.024688289 0.006244740 0.015891664 3 6 0.016287644 -0.002349939 0.002657986 4 1 -0.005679350 0.002000351 0.004198589 5 1 -0.002498275 0.001471955 0.006116972 6 1 -0.004806577 0.000814018 0.003427418 7 1 -0.000237050 -0.000580940 0.002879361 8 1 0.000086150 0.002157557 0.002777626 9 6 -0.019451278 0.001084748 -0.000135229 10 6 0.026207868 -0.006900772 -0.017429543 11 6 -0.017846251 0.002295027 -0.002564912 12 1 0.006445642 -0.002285584 -0.004603681 13 1 0.002902336 -0.001736988 -0.006727438 14 1 0.004794650 -0.000949549 -0.003740336 15 1 0.001289219 0.000831334 -0.002421834 16 1 0.000518872 -0.002022472 -0.002773976 ------------------------------------------------------------------- Cartesian Forces: Max 0.026207868 RMS 0.008600161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005290263 RMS 0.001132070 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03384 0.00330 0.00424 0.00495 0.00706 Eigenvalues --- 0.00775 0.00809 0.00887 0.00903 0.00960 Eigenvalues --- 0.01018 0.01092 0.01130 0.01221 0.01281 Eigenvalues --- 0.01541 0.01575 0.01990 0.02082 0.02729 Eigenvalues --- 0.03355 0.03411 0.03775 0.04433 0.04575 Eigenvalues --- 0.04918 0.05106 0.05974 0.12524 0.17707 Eigenvalues --- 0.18133 0.18495 0.19318 0.23351 0.24158 Eigenvalues --- 0.24244 0.25584 0.27462 0.29642 0.30934 Eigenvalues --- 0.31358 0.32278 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28362 0.26177 -0.19827 0.17474 0.17175 D118 R7 R22 R33 R30 1 -0.14390 -0.14357 -0.14049 0.13842 -0.13724 RFO step: Lambda0=2.599064480D-06 Lambda=-1.38986612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.01190676 RMS(Int)= 0.00026870 Iteration 2 RMS(Cart)= 0.00012883 RMS(Int)= 0.00022920 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59987 -0.00010 0.00000 0.00597 0.00628 2.60615 R2 2.02602 -0.00004 0.00000 0.00180 0.00190 2.02792 R3 2.03324 0.00002 0.00000 -0.00085 -0.00092 2.03232 R4 4.88904 0.00260 0.00000 0.03992 0.03987 4.92891 R5 3.95461 -0.00100 0.00000 -0.04046 -0.04036 3.91425 R6 5.54261 0.00397 0.00000 0.09364 0.09338 5.63599 R7 4.55431 0.00128 0.00000 0.01665 0.01661 4.57093 R8 2.60281 -0.00007 0.00000 0.00497 0.00535 2.60816 R9 2.02371 -0.00033 0.00000 0.00177 0.00207 2.02578 R10 4.92908 0.00233 0.00000 0.03476 0.03471 4.96379 R11 5.08912 0.00529 0.00000 0.09640 0.09640 5.18551 R12 4.93592 0.00193 0.00000 0.02691 0.02684 4.96276 R13 5.12266 0.00096 0.00000 0.01416 0.01427 5.13693 R14 5.13844 0.00168 0.00000 0.02656 0.02664 5.16508 R15 2.02699 -0.00003 0.00000 0.00162 0.00170 2.02868 R16 2.03285 0.00005 0.00000 -0.00055 -0.00063 2.03222 R17 3.94555 -0.00097 0.00000 -0.03488 -0.03478 3.91078 R18 4.92096 0.00221 0.00000 0.03434 0.03430 4.95527 R19 4.50239 0.00202 0.00000 0.03460 0.03452 4.53691 R20 5.59572 0.00352 0.00000 0.08652 0.08630 5.68203 R21 4.70595 -0.00197 0.00000 -0.04658 -0.04669 4.65926 R22 4.53213 0.00161 0.00000 0.02383 0.02388 4.55601 R23 5.64044 0.00354 0.00000 0.08295 0.08276 5.72320 R24 5.62601 0.00326 0.00000 0.07706 0.07683 5.70284 R25 4.56481 0.00126 0.00000 0.01785 0.01783 4.58264 R26 4.69991 -0.00212 0.00000 -0.04833 -0.04847 4.65144 R27 5.12358 0.00147 0.00000 0.02404 0.02419 5.14777 R28 5.06420 0.00177 0.00000 0.03111 0.03123 5.09543 R29 4.71108 -0.00228 0.00000 -0.05324 -0.05340 4.65768 R30 2.60082 -0.00007 0.00000 0.00538 0.00573 2.60655 R31 2.02591 -0.00017 0.00000 0.00168 0.00185 2.02777 R32 2.03194 0.00013 0.00000 -0.00022 -0.00026 2.03168 R33 2.59920 -0.00024 0.00000 0.00568 0.00616 2.60535 R34 2.02362 -0.00031 0.00000 0.00176 0.00211 2.02573 R35 2.02633 0.00001 0.00000 0.00171 0.00178 2.02811 R36 2.03016 0.00018 0.00000 -0.00017 -0.00041 2.02975 A1 2.11710 -0.00004 0.00000 -0.00621 -0.00731 2.10980 A2 2.08924 -0.00017 0.00000 -0.00372 -0.00394 2.08530 A3 1.58204 0.00087 0.00000 0.01883 0.01885 1.60089 A4 2.12652 0.00120 0.00000 0.02560 0.02545 2.15197 A5 2.02665 -0.00047 0.00000 -0.00776 -0.00800 2.01865 A6 2.17921 0.00096 0.00000 0.02827 0.02830 2.20751 A7 2.30588 0.00056 0.00000 0.01874 0.01883 2.32471 A8 1.37246 0.00133 0.00000 0.03310 0.03321 1.40567 A9 1.08026 0.00007 0.00000 0.00518 0.00524 1.08550 A10 1.48588 -0.00070 0.00000 -0.00957 -0.00949 1.47639 A11 0.88172 -0.00047 0.00000 -0.00600 -0.00616 0.87556 A12 0.79967 -0.00089 0.00000 -0.01531 -0.01548 0.78418 A13 0.93570 -0.00076 0.00000 -0.01414 -0.01415 0.92156 A14 2.10342 -0.00008 0.00000 -0.00349 -0.00442 2.09900 A15 2.06580 -0.00023 0.00000 -0.00238 -0.00208 2.06372 A16 1.75784 -0.00122 0.00000 -0.02410 -0.02410 1.73374 A17 1.15670 -0.00124 0.00000 -0.02708 -0.02711 1.12959 A18 1.95924 -0.00137 0.00000 -0.02729 -0.02732 1.93193 A19 2.06373 -0.00023 0.00000 -0.00158 -0.00125 2.06247 A20 1.76941 -0.00140 0.00000 -0.02581 -0.02582 1.74359 A21 1.96209 -0.00144 0.00000 -0.02748 -0.02754 1.93455 A22 1.98668 0.00041 0.00000 0.02228 0.02224 2.00892 A23 1.32655 0.00099 0.00000 0.03060 0.03064 1.35719 A24 1.33895 0.00100 0.00000 0.03075 0.03072 1.36967 A25 0.95163 -0.00052 0.00000 -0.00544 -0.00556 0.94607 A26 1.04337 -0.00032 0.00000 -0.00305 -0.00319 1.04018 A27 0.80828 -0.00056 0.00000 -0.00902 -0.00907 0.79921 A28 0.80775 -0.00063 0.00000 -0.01019 -0.01018 0.79758 A29 1.04225 -0.00038 0.00000 -0.00359 -0.00372 1.03854 A30 0.94141 -0.00014 0.00000 0.00021 0.00008 0.94149 A31 2.11067 -0.00006 0.00000 -0.00509 -0.00603 2.10464 A32 2.09169 -0.00020 0.00000 -0.00442 -0.00461 2.08708 A33 2.13240 0.00124 0.00000 0.02545 0.02527 2.15768 A34 1.56108 0.00103 0.00000 0.02159 0.02160 1.58268 A35 2.02337 -0.00048 0.00000 -0.00782 -0.00800 2.01537 A36 2.19766 0.00085 0.00000 0.02292 0.02288 2.22055 A37 1.40390 0.00117 0.00000 0.02746 0.02752 1.43143 A38 2.33478 0.00042 0.00000 0.01268 0.01272 2.34750 A39 1.41047 0.00099 0.00000 0.02208 0.02221 1.43267 A40 1.46819 -0.00056 0.00000 -0.00821 -0.00809 1.46010 A41 1.10042 0.00006 0.00000 0.00341 0.00351 1.10393 A42 2.15927 -0.00049 0.00000 -0.00481 -0.00489 2.15437 A43 0.79159 -0.00080 0.00000 -0.01462 -0.01476 0.77683 A44 0.88220 -0.00048 0.00000 -0.00694 -0.00712 0.87508 A45 0.86037 -0.00012 0.00000 0.00028 0.00013 0.86050 A46 0.93144 -0.00073 0.00000 -0.01460 -0.01460 0.91684 A47 0.76613 -0.00010 0.00000 0.00017 -0.00005 0.76608 A48 1.18128 -0.00051 0.00000 -0.00868 -0.00880 1.17248 A49 0.82540 -0.00060 0.00000 -0.01159 -0.01152 0.81388 A50 0.87555 -0.00041 0.00000 -0.00546 -0.00558 0.86997 A51 0.86050 -0.00013 0.00000 0.00016 0.00003 0.86052 A52 2.16177 0.00127 0.00000 0.03166 0.03169 2.19346 A53 0.78368 -0.00080 0.00000 -0.01411 -0.01424 0.76944 A54 0.92042 -0.00066 0.00000 -0.01261 -0.01261 0.90781 A55 1.17505 -0.00050 0.00000 -0.00818 -0.00828 1.16676 A56 1.56184 0.00096 0.00000 0.02092 0.02093 1.58277 A57 2.29545 0.00085 0.00000 0.02219 0.02224 2.31770 A58 1.10851 0.00010 0.00000 0.00429 0.00434 1.11285 A59 0.76067 -0.00002 0.00000 0.00140 0.00124 0.76191 A60 2.12151 0.00129 0.00000 0.02672 0.02663 2.14814 A61 1.37525 0.00152 0.00000 0.03494 0.03502 1.41027 A62 1.47592 -0.00054 0.00000 -0.00778 -0.00772 1.46821 A63 1.37716 0.00139 0.00000 0.02990 0.03009 1.40726 A64 2.16424 -0.00043 0.00000 -0.00372 -0.00381 2.16042 A65 2.11549 -0.00002 0.00000 -0.00571 -0.00703 2.10847 A66 2.09210 -0.00026 0.00000 -0.00434 -0.00463 2.08748 A67 2.02987 -0.00052 0.00000 -0.00849 -0.00878 2.02109 A68 0.95706 -0.00057 0.00000 -0.00670 -0.00678 0.95028 A69 1.04989 -0.00043 0.00000 -0.00484 -0.00495 1.04494 A70 1.77488 -0.00137 0.00000 -0.02649 -0.02645 1.74842 A71 0.80947 -0.00062 0.00000 -0.01021 -0.01020 0.79927 A72 0.81340 -0.00066 0.00000 -0.01080 -0.01077 0.80262 A73 1.95969 0.00049 0.00000 0.02492 0.02488 1.98457 A74 1.05130 -0.00043 0.00000 -0.00488 -0.00500 1.04630 A75 1.77694 -0.00148 0.00000 -0.02943 -0.02940 1.74754 A76 0.94941 -0.00020 0.00000 -0.00110 -0.00125 0.94817 A77 1.98216 -0.00163 0.00000 -0.03283 -0.03284 1.94932 A78 1.31670 0.00104 0.00000 0.03259 0.03258 1.34928 A79 1.97249 -0.00151 0.00000 -0.02920 -0.02922 1.94326 A80 1.29888 0.00112 0.00000 0.03439 0.03434 1.33322 A81 2.10635 -0.00006 0.00000 -0.00407 -0.00517 2.10118 A82 2.06477 -0.00031 0.00000 -0.00234 -0.00200 2.06277 A83 2.06136 -0.00025 0.00000 -0.00201 -0.00162 2.05974 A84 0.78625 -0.00075 0.00000 -0.01290 -0.01305 0.77320 A85 1.72858 -0.00095 0.00000 -0.01208 -0.01220 1.71637 A86 0.87827 -0.00040 0.00000 -0.00511 -0.00528 0.87298 A87 0.85766 -0.00007 0.00000 0.00174 0.00161 0.85927 A88 2.18481 0.00089 0.00000 0.02610 0.02609 2.21090 A89 0.92650 -0.00065 0.00000 -0.01264 -0.01267 0.91383 A90 0.76284 -0.00002 0.00000 0.00160 0.00138 0.76422 A91 2.10692 0.00149 0.00000 0.03083 0.03069 2.13761 A92 1.38262 0.00117 0.00000 0.02989 0.02994 1.41256 A93 1.49188 -0.00082 0.00000 -0.01186 -0.01175 1.48013 A94 1.17575 -0.00044 0.00000 -0.00651 -0.00663 1.16912 A95 1.56765 0.00110 0.00000 0.02318 0.02320 1.59086 A96 2.30737 0.00051 0.00000 0.01700 0.01700 2.32437 A97 1.09564 -0.00011 0.00000 0.00126 0.00138 1.09702 A98 1.41326 0.00098 0.00000 0.02279 0.02296 1.43622 A99 2.16874 -0.00067 0.00000 -0.00649 -0.00657 2.16217 A100 2.11657 -0.00005 0.00000 -0.00576 -0.00691 2.10966 A101 2.09128 -0.00014 0.00000 -0.00387 -0.00404 2.08725 A102 2.02647 -0.00050 0.00000 -0.00773 -0.00798 2.01848 A103 0.83515 -0.00065 0.00000 -0.01336 -0.01321 0.82194 D1 -3.09930 0.00014 0.00000 -0.00419 -0.00412 -3.10341 D2 -0.29866 -0.00172 0.00000 -0.02893 -0.02879 -0.32745 D3 -2.17481 -0.00191 0.00000 -0.04694 -0.04685 -2.22166 D4 -1.30205 -0.00219 0.00000 -0.04979 -0.04959 -1.35164 D5 -1.80820 -0.00212 0.00000 -0.05077 -0.05052 -1.85872 D6 0.39032 0.00251 0.00000 0.05658 0.05645 0.44677 D7 -3.09223 0.00065 0.00000 0.03184 0.03177 -3.06046 D8 1.31481 0.00045 0.00000 0.01383 0.01371 1.32852 D9 2.18756 0.00018 0.00000 0.01099 0.01098 2.19854 D10 1.68141 0.00024 0.00000 0.01000 0.01005 1.69146 D11 -0.61479 0.00178 0.00000 0.03646 0.03653 -0.57826 D12 2.18585 -0.00008 0.00000 0.01172 0.01185 2.19770 D13 0.30970 -0.00027 0.00000 -0.00629 -0.00621 0.30349 D14 1.18245 -0.00055 0.00000 -0.00913 -0.00894 1.17351 D15 0.67630 -0.00048 0.00000 -0.01012 -0.00987 0.66643 D16 -1.42216 0.00273 0.00000 0.05383 0.05396 -1.36819 D17 1.37848 0.00087 0.00000 0.02910 0.02929 1.40777 D18 -0.49767 0.00067 0.00000 0.01109 0.01123 -0.48644 D19 0.37509 0.00040 0.00000 0.00824 0.00849 0.38358 D20 -0.13106 0.00046 0.00000 0.00726 0.00756 -0.12350 D21 2.57043 0.00024 0.00000 -0.00037 -0.00010 2.57032 D22 3.04026 0.00020 0.00000 -0.00195 -0.00167 3.03859 D23 2.11475 0.00106 0.00000 0.01445 0.01478 2.12953 D24 3.05489 0.00023 0.00000 0.00388 0.00392 3.05881 D25 -2.75846 0.00019 0.00000 0.00230 0.00235 -2.75611 D26 2.59921 0.00105 0.00000 0.01870 0.01880 2.61801 D27 -1.94866 0.00014 0.00000 0.00045 0.00094 -1.94772 D28 -2.56951 -0.00021 0.00000 -0.00420 -0.00404 -2.57355 D29 0.31702 -0.00084 0.00000 -0.01675 -0.01669 0.30034 D30 2.67818 0.00075 0.00000 0.01492 0.01517 2.69335 D31 -1.84310 -0.00006 0.00000 0.00139 0.00135 -1.84175 D32 2.01047 0.00033 0.00000 0.00546 0.00566 2.01613 D33 2.59159 0.00045 0.00000 0.00929 0.00931 2.60090 D34 3.10740 -0.00015 0.00000 -0.00010 -0.00017 3.10723 D35 -0.40632 -0.00255 0.00000 -0.05572 -0.05559 -0.46191 D36 1.38781 -0.00258 0.00000 -0.05194 -0.05202 1.33579 D37 0.60809 -0.00171 0.00000 -0.03524 -0.03536 0.57273 D38 0.30637 0.00170 0.00000 0.02477 0.02465 0.33102 D39 3.07583 -0.00070 0.00000 -0.03086 -0.03077 3.04506 D40 -1.41322 -0.00072 0.00000 -0.02708 -0.02721 -1.44043 D41 -2.19294 0.00015 0.00000 -0.01038 -0.01054 -2.20348 D42 2.17473 0.00185 0.00000 0.04288 0.04280 2.21754 D43 -1.33898 -0.00055 0.00000 -0.01275 -0.01262 -1.35160 D44 0.45515 -0.00058 0.00000 -0.00897 -0.00906 0.44609 D45 -0.32457 0.00029 0.00000 0.00773 0.00761 -0.31696 D46 1.80176 0.00207 0.00000 0.04680 0.04660 1.84836 D47 -1.71196 -0.00033 0.00000 -0.00883 -0.00882 -1.72078 D48 0.08217 -0.00036 0.00000 -0.00505 -0.00526 0.07691 D49 -0.69755 0.00051 0.00000 0.01165 0.01141 -0.68614 D50 -2.61347 -0.00094 0.00000 -0.01808 -0.01813 -2.63160 D51 -1.59748 -0.00071 0.00000 -0.01350 -0.01365 -1.61113 D52 -2.08668 -0.00099 0.00000 -0.01533 -0.01562 -2.10231 D53 -3.08950 -0.00013 0.00000 -0.00186 -0.00186 -3.09136 D54 -2.07350 0.00011 0.00000 0.00273 0.00261 -2.07089 D55 -2.56271 -0.00018 0.00000 0.00089 0.00064 -2.56206 D56 2.72273 -0.00013 0.00000 -0.00070 -0.00067 2.72206 D57 -2.54446 0.00011 0.00000 0.00388 0.00380 -2.54066 D58 -3.03366 -0.00018 0.00000 0.00205 0.00183 -3.03183 D59 2.45886 -0.00034 0.00000 -0.00667 -0.00668 2.45218 D60 -2.46068 0.00033 0.00000 0.00780 0.00779 -2.45289 D61 -3.12574 -0.00005 0.00000 -0.00063 -0.00063 -3.12637 D62 3.12296 0.00005 0.00000 0.00159 0.00165 3.12461 D63 -1.79657 0.00071 0.00000 0.01606 0.01612 -1.78045 D64 -2.46163 0.00034 0.00000 0.00763 0.00769 -2.45394 D65 1.76670 -0.00065 0.00000 -0.01353 -0.01355 1.75315 D66 3.13035 0.00001 0.00000 0.00093 0.00092 3.13127 D67 2.46529 -0.00036 0.00000 -0.00750 -0.00750 2.45778 D68 2.60663 0.00097 0.00000 0.01833 0.01833 2.62496 D69 1.58770 0.00077 0.00000 0.01429 0.01448 1.60218 D70 2.11627 0.00105 0.00000 0.01524 0.01560 2.13188 D71 3.05711 0.00021 0.00000 0.00418 0.00415 3.06126 D72 2.03818 0.00001 0.00000 0.00014 0.00029 2.03847 D73 2.56675 0.00028 0.00000 0.00110 0.00142 2.56817 D74 -2.75518 0.00016 0.00000 0.00216 0.00216 -2.75302 D75 2.50907 -0.00004 0.00000 -0.00188 -0.00170 2.50738 D76 3.03765 0.00023 0.00000 -0.00093 -0.00057 3.03708 D77 1.92007 -0.00013 0.00000 0.00058 0.00009 1.92017 D78 -2.55828 -0.00028 0.00000 -0.00151 -0.00178 -2.56006 D79 -3.03287 -0.00019 0.00000 0.00089 0.00058 -3.03229 D80 -2.07581 -0.00116 0.00000 -0.01903 -0.01932 -2.09513 D81 -3.09035 -0.00012 0.00000 -0.00186 -0.00184 -3.09218 D82 2.71825 -0.00004 0.00000 0.00053 0.00053 2.71878 D83 -2.60788 -0.00101 0.00000 -0.01939 -0.01938 -2.62725 D84 -2.07001 0.00004 0.00000 0.00176 0.00160 -2.06841 D85 -2.54460 0.00013 0.00000 0.00415 0.00396 -2.54064 D86 -1.58754 -0.00084 0.00000 -0.01577 -0.01594 -1.60348 D87 -0.31665 0.00084 0.00000 0.01674 0.01667 -0.29998 D88 -2.66648 -0.00082 0.00000 -0.01544 -0.01558 -2.68206 D89 1.85246 -0.00005 0.00000 -0.00312 -0.00304 1.84943 D90 -2.03125 -0.00043 0.00000 -0.00580 -0.00601 -2.03726 D91 -2.62284 -0.00039 0.00000 -0.00764 -0.00757 -2.63041 D92 -1.78016 -0.00027 0.00000 -0.00360 -0.00367 -1.78383 D93 2.02978 0.00023 0.00000 0.00542 0.00531 2.03509 D94 -2.04029 -0.00029 0.00000 -0.00388 -0.00406 -2.04436 D95 -2.62743 -0.00036 0.00000 -0.00680 -0.00682 -2.63425 D96 -1.78892 -0.00014 0.00000 -0.00128 -0.00135 -1.79027 D97 -0.32999 0.00096 0.00000 0.01870 0.01867 -0.31131 D98 -2.65422 -0.00086 0.00000 -0.01573 -0.01606 -2.67028 D99 1.83629 0.00005 0.00000 -0.00060 -0.00056 1.83573 D100 2.00797 0.00046 0.00000 0.00733 0.00757 2.01554 D101 2.59711 0.00048 0.00000 0.00973 0.00968 2.60679 D102 1.75561 0.00030 0.00000 0.00500 0.00510 1.76071 D103 0.33019 -0.00094 0.00000 -0.01871 -0.01868 0.31150 D104 2.67341 0.00082 0.00000 0.01624 0.01652 2.68993 D105 -1.83605 -0.00013 0.00000 0.00075 0.00067 -1.83538 D106 -2.02878 -0.00016 0.00000 -0.00553 -0.00536 -2.03414 D107 -0.87552 -0.00009 0.00000 0.00262 0.00246 -0.87306 D108 -0.31076 0.00020 0.00000 0.00612 0.00599 -0.30477 D109 -0.68809 0.00049 0.00000 0.01153 0.01117 -0.67692 D110 0.64261 -0.00204 0.00000 -0.04207 -0.04214 0.60048 D111 -2.15604 0.00001 0.00000 -0.01417 -0.01432 -2.17036 D112 0.46188 -0.00066 0.00000 -0.00934 -0.00949 0.45239 D113 0.08455 -0.00037 0.00000 -0.00393 -0.00431 0.08025 D114 1.41525 -0.00290 0.00000 -0.05753 -0.05761 1.35764 D115 -1.38340 -0.00085 0.00000 -0.02962 -0.02980 -1.41320 D116 2.13831 0.00226 0.00000 0.05208 0.05195 2.19027 D117 1.76098 0.00255 0.00000 0.05749 0.05714 1.81812 D118 3.09169 0.00002 0.00000 0.00389 0.00383 3.09552 D119 0.29304 0.00207 0.00000 0.03180 0.03164 0.32468 D120 -1.33532 -0.00066 0.00000 -0.01479 -0.01467 -1.34999 D121 -1.71265 -0.00037 0.00000 -0.00938 -0.00949 -1.72214 D122 -0.38195 -0.00290 0.00000 -0.06298 -0.06279 -0.44474 D123 3.10259 -0.00085 0.00000 -0.03508 -0.03498 3.06761 D124 -0.50094 0.00066 0.00000 0.01131 0.01140 -0.48954 D125 0.29372 -0.00014 0.00000 -0.00391 -0.00381 0.28991 D126 -2.17820 -0.00188 0.00000 -0.04585 -0.04578 -2.22398 D127 1.30696 0.00053 0.00000 0.01471 0.01461 1.32157 D128 -0.13267 0.00041 0.00000 0.00683 0.00714 -0.12553 D129 0.66199 -0.00039 0.00000 -0.00839 -0.00807 0.65392 D130 -1.80993 -0.00213 0.00000 -0.05033 -0.05004 -1.85997 D131 1.67523 0.00028 0.00000 0.01023 0.01035 1.68558 D132 -1.43916 0.00281 0.00000 0.05661 0.05670 -1.38246 D133 -0.64451 0.00201 0.00000 0.04139 0.04149 -0.60301 D134 -3.11642 0.00026 0.00000 -0.00054 -0.00048 -3.11690 D135 0.36874 0.00268 0.00000 0.06001 0.05991 0.42865 D136 1.36014 0.00075 0.00000 0.02870 0.02887 1.38901 D137 2.15480 -0.00005 0.00000 0.01348 0.01366 2.16845 D138 -0.31712 -0.00180 0.00000 -0.02846 -0.02832 -0.34544 D139 -3.11514 0.00061 0.00000 0.03210 0.03208 -3.08307 Item Value Threshold Converged? Maximum Force 0.005290 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.074985 0.001800 NO RMS Displacement 0.011912 0.001200 NO Predicted change in Energy=-6.579206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272919 1.765612 -3.095395 2 6 0 -0.201888 0.678266 -2.250061 3 6 0 -0.586330 -0.571825 -2.690932 4 1 0 0.056016 2.735319 -2.774334 5 1 0 0.450669 0.737118 -1.401599 6 1 0 -0.503631 -1.427252 -2.047599 7 1 0 -1.309647 -0.656435 -3.482229 8 1 0 -0.975803 1.758152 -3.909342 9 6 0 1.108375 -0.985055 -3.804492 10 6 0 1.035580 0.114885 -4.633570 11 6 0 1.439938 1.354292 -4.185058 12 1 0 0.756497 -1.944385 -4.132067 13 1 0 0.364789 0.075904 -5.468819 14 1 0 1.365657 2.219416 -4.815821 15 1 0 2.153514 1.421999 -3.385114 16 1 0 1.822294 -0.997982 -3.000730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379114 0.000000 3 C 2.392786 1.380177 0.000000 4 H 1.073131 2.138421 3.369980 0.000000 5 H 2.109579 1.071998 2.109757 2.456209 0.000000 6 H 3.368306 2.136643 1.073533 4.262434 2.452040 7 H 2.662847 2.127627 1.075406 3.724264 3.061000 8 H 1.075459 2.125632 2.658008 1.818721 3.060410 9 C 3.158633 2.626725 2.069493 4.001233 3.028589 10 C 2.608266 2.744056 2.622214 3.359014 3.342893 11 C 2.071334 2.626179 3.169874 2.410937 3.017814 12 H 3.987287 3.367305 2.400828 4.922777 3.839198 13 H 2.982436 3.323307 3.006799 3.798431 4.121512 14 H 2.418829 3.378678 4.014528 2.479714 3.832926 15 H 2.467708 2.718345 3.458897 2.548992 2.702421 16 H 3.469341 2.733244 2.465574 4.136246 2.729313 6 7 8 9 10 6 H 0.000000 7 H 1.817137 0.000000 8 H 3.719655 2.474694 0.000000 9 C 2.425031 2.461438 3.446735 0.000000 10 C 3.381509 2.724080 2.696386 1.379325 0.000000 11 C 4.010384 3.478104 2.464737 2.393180 1.378694 12 H 2.490052 2.519932 4.093807 1.073050 2.137752 13 H 3.836454 2.699370 2.656900 2.109156 1.071971 14 H 4.945248 4.148041 2.552823 3.370106 2.138040 15 H 4.119174 4.040149 3.190680 2.657462 2.125315 16 H 2.550031 3.187092 4.031278 1.075120 2.126866 11 12 13 14 15 11 C 0.000000 12 H 3.369149 0.000000 13 H 2.106719 2.453958 0.000000 14 H 1.073228 4.263312 2.454137 0.000000 15 H 1.074097 3.720501 3.058322 1.817557 0.000000 16 H 2.661207 1.819760 3.060886 3.722193 2.472603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296875 -1.525936 0.263458 2 6 0 -1.164255 -0.644464 -0.346963 3 6 0 -1.458289 0.566021 0.247311 4 1 0 -0.034187 -2.454424 -0.206132 5 1 0 -1.330083 -0.744145 -1.401356 6 1 0 -2.108023 1.269355 -0.238117 7 1 0 -1.385943 0.664346 1.315766 8 1 0 -0.173108 -1.492712 1.331255 9 6 0 0.302672 1.532355 -0.250700 10 6 0 1.161005 0.635119 0.349941 11 6 0 1.459342 -0.562698 -0.264084 12 1 0 0.032846 2.447627 0.240123 13 1 0 1.311451 0.709379 1.408702 14 1 0 2.108356 -1.276211 0.206552 15 1 0 1.369731 -0.648578 -1.330986 16 1 0 0.187360 1.522973 -1.319577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735240 4.1539011 2.5585374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.5094025479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.609805946 A.U. after 13 cycles Convg = 0.5237D-08 -V/T = 2.0012 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 0.013446513 0.000171844 0.001864674 2 6 -0.017062309 0.004005329 0.009995788 3 6 0.012745383 -0.002089743 0.002231371 4 1 -0.004342969 0.001359285 0.003053102 5 1 -0.002750716 0.001346017 0.005327137 6 1 -0.003572512 0.000696455 0.002432544 7 1 -0.000308128 -0.000459650 0.002376213 8 1 -0.000154982 0.001816081 0.002294493 9 6 -0.015219963 0.000626096 -0.000287941 10 6 0.018095828 -0.004747027 -0.010941661 11 6 -0.014319691 0.002246475 -0.002108124 12 1 0.004861206 -0.001556532 -0.003277469 13 1 0.003191191 -0.001595379 -0.005920909 14 1 0.003613233 -0.000808004 -0.002687876 15 1 0.001379070 0.000646804 -0.002068729 16 1 0.000398846 -0.001658050 -0.002282613 ------------------------------------------------------------------- Cartesian Forces: Max 0.018095828 RMS 0.006293667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003672584 RMS 0.000849593 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03364 0.00329 0.00423 0.00533 0.00680 Eigenvalues --- 0.00770 0.00804 0.00885 0.00899 0.00967 Eigenvalues --- 0.01021 0.01088 0.01148 0.01217 0.01276 Eigenvalues --- 0.01539 0.01571 0.01963 0.02058 0.02715 Eigenvalues --- 0.03310 0.03371 0.03748 0.04411 0.04527 Eigenvalues --- 0.04886 0.05064 0.05843 0.12430 0.17629 Eigenvalues --- 0.18007 0.18367 0.19180 0.23276 0.24016 Eigenvalues --- 0.24108 0.25522 0.27391 0.29448 0.30802 Eigenvalues --- 0.31236 0.32126 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 0.28575 -0.26349 0.19925 -0.17524 -0.17219 R7 R33 D118 R22 R30 1 0.14436 -0.14223 0.14169 0.14101 0.14043 RFO step: Lambda0=3.152101301D-07 Lambda=-9.68856573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.01215529 RMS(Int)= 0.00026552 Iteration 2 RMS(Cart)= 0.00012572 RMS(Int)= 0.00022472 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60615 0.00008 0.00000 0.00607 0.00635 2.61250 R2 2.02792 -0.00003 0.00000 0.00174 0.00184 2.02976 R3 2.03232 0.00003 0.00000 -0.00081 -0.00087 2.03145 R4 4.92891 0.00180 0.00000 0.03578 0.03572 4.96463 R5 3.91425 -0.00094 0.00000 -0.03965 -0.03952 3.87473 R6 5.63599 0.00308 0.00000 0.09866 0.09836 5.73434 R7 4.57093 0.00085 0.00000 0.01634 0.01631 4.58724 R8 2.60816 0.00006 0.00000 0.00545 0.00581 2.61397 R9 2.02578 -0.00023 0.00000 0.00209 0.00253 2.02831 R10 4.96379 0.00158 0.00000 0.02986 0.02981 4.99360 R11 5.18551 0.00367 0.00000 0.08674 0.08676 5.27227 R12 4.96276 0.00131 0.00000 0.02411 0.02403 4.98679 R13 5.13693 0.00077 0.00000 0.01795 0.01806 5.15498 R14 5.16508 0.00120 0.00000 0.02470 0.02477 5.18985 R15 2.02868 -0.00003 0.00000 0.00152 0.00160 2.03028 R16 2.03222 0.00001 0.00000 -0.00056 -0.00062 2.03161 R17 3.91078 -0.00088 0.00000 -0.03622 -0.03611 3.87467 R18 4.95527 0.00151 0.00000 0.03049 0.03044 4.98570 R19 4.53691 0.00140 0.00000 0.03158 0.03150 4.56841 R20 5.68203 0.00276 0.00000 0.09160 0.09135 5.77337 R21 4.65926 -0.00154 0.00000 -0.04660 -0.04667 4.61259 R22 4.55601 0.00109 0.00000 0.02289 0.02294 4.57895 R23 5.72320 0.00272 0.00000 0.08585 0.08563 5.80883 R24 5.70284 0.00254 0.00000 0.08196 0.08170 5.78454 R25 4.58264 0.00084 0.00000 0.01626 0.01624 4.59888 R26 4.65144 -0.00162 0.00000 -0.04738 -0.04747 4.60397 R27 5.14777 0.00108 0.00000 0.02418 0.02429 5.17206 R28 5.09543 0.00134 0.00000 0.03225 0.03235 5.12778 R29 4.65768 -0.00173 0.00000 -0.04971 -0.04983 4.60785 R30 2.60655 0.00007 0.00000 0.00600 0.00634 2.61289 R31 2.02777 -0.00012 0.00000 0.00170 0.00188 2.02965 R32 2.03168 0.00004 0.00000 -0.00032 -0.00034 2.03135 R33 2.60535 0.00001 0.00000 0.00585 0.00627 2.61163 R34 2.02573 -0.00023 0.00000 0.00210 0.00261 2.02835 R35 2.02811 0.00001 0.00000 0.00161 0.00168 2.02979 R36 2.02975 0.00019 0.00000 -0.00001 -0.00022 2.02953 A1 2.10980 -0.00007 0.00000 -0.00731 -0.00832 2.10148 A2 2.08530 -0.00019 0.00000 -0.00451 -0.00475 2.08055 A3 1.60089 0.00059 0.00000 0.01696 0.01699 1.61788 A4 2.15197 0.00088 0.00000 0.02389 0.02372 2.17568 A5 2.01865 -0.00038 0.00000 -0.00884 -0.00913 2.00952 A6 2.20751 0.00082 0.00000 0.02797 0.02801 2.23552 A7 2.32471 0.00048 0.00000 0.01766 0.01777 2.34249 A8 1.40567 0.00103 0.00000 0.03276 0.03287 1.43854 A9 1.08550 0.00014 0.00000 0.00843 0.00850 1.09400 A10 1.47639 -0.00044 0.00000 -0.00802 -0.00792 1.46847 A11 0.87556 -0.00029 0.00000 -0.00571 -0.00586 0.86970 A12 0.78418 -0.00067 0.00000 -0.01679 -0.01696 0.76722 A13 0.92156 -0.00054 0.00000 -0.01500 -0.01498 0.90658 A14 2.09900 -0.00005 0.00000 -0.00287 -0.00373 2.09527 A15 2.06372 -0.00017 0.00000 -0.00148 -0.00113 2.06259 A16 1.73374 -0.00084 0.00000 -0.02155 -0.02156 1.71218 A17 1.12959 -0.00095 0.00000 -0.02616 -0.02617 1.10342 A18 1.93193 -0.00098 0.00000 -0.02485 -0.02488 1.90705 A19 2.06247 -0.00015 0.00000 -0.00068 -0.00030 2.06217 A20 1.74359 -0.00095 0.00000 -0.02342 -0.02343 1.72016 A21 1.93455 -0.00101 0.00000 -0.02568 -0.02572 1.90883 A22 2.00892 0.00048 0.00000 0.02771 0.02770 2.03662 A23 1.35719 0.00086 0.00000 0.03532 0.03536 1.39255 A24 1.36967 0.00089 0.00000 0.03509 0.03508 1.40475 A25 0.94607 -0.00030 0.00000 -0.00429 -0.00441 0.94166 A26 1.04018 -0.00017 0.00000 -0.00241 -0.00254 1.03764 A27 0.79921 -0.00038 0.00000 -0.00880 -0.00883 0.79039 A28 0.79758 -0.00044 0.00000 -0.00930 -0.00929 0.78828 A29 1.03854 -0.00022 0.00000 -0.00251 -0.00264 1.03590 A30 0.94149 -0.00005 0.00000 0.00086 0.00073 0.94222 A31 2.10464 -0.00008 0.00000 -0.00606 -0.00695 2.09769 A32 2.08708 -0.00021 0.00000 -0.00531 -0.00551 2.08157 A33 2.15768 0.00089 0.00000 0.02371 0.02351 2.18119 A34 1.58268 0.00071 0.00000 0.01969 0.01971 1.60239 A35 2.01537 -0.00037 0.00000 -0.00848 -0.00870 2.00667 A36 2.22055 0.00070 0.00000 0.02336 0.02334 2.24389 A37 1.43143 0.00090 0.00000 0.02756 0.02763 1.45905 A38 2.34750 0.00035 0.00000 0.01222 0.01229 2.35979 A39 1.43267 0.00079 0.00000 0.02205 0.02219 1.45486 A40 1.46010 -0.00034 0.00000 -0.00684 -0.00671 1.45340 A41 1.10393 0.00012 0.00000 0.00606 0.00617 1.11011 A42 2.15437 -0.00031 0.00000 -0.00361 -0.00369 2.15068 A43 0.77683 -0.00061 0.00000 -0.01594 -0.01607 0.76076 A44 0.87508 -0.00032 0.00000 -0.00637 -0.00655 0.86853 A45 0.86050 -0.00008 0.00000 0.00027 0.00013 0.86063 A46 0.91684 -0.00054 0.00000 -0.01518 -0.01517 0.90166 A47 0.76608 -0.00009 0.00000 -0.00028 -0.00051 0.76557 A48 1.17248 -0.00040 0.00000 -0.00999 -0.01011 1.16237 A49 0.81388 -0.00040 0.00000 -0.01159 -0.01151 0.80237 A50 0.86997 -0.00026 0.00000 -0.00490 -0.00502 0.86496 A51 0.86052 -0.00008 0.00000 0.00016 0.00003 0.86056 A52 2.19346 0.00102 0.00000 0.03163 0.03167 2.22513 A53 0.76944 -0.00060 0.00000 -0.01505 -0.01517 0.75427 A54 0.90781 -0.00048 0.00000 -0.01305 -0.01304 0.89477 A55 1.16676 -0.00039 0.00000 -0.00925 -0.00936 1.15740 A56 1.58277 0.00067 0.00000 0.01922 0.01925 1.60202 A57 2.31770 0.00068 0.00000 0.02128 0.02136 2.33905 A58 1.11285 0.00014 0.00000 0.00623 0.00630 1.11915 A59 0.76191 -0.00002 0.00000 0.00100 0.00084 0.76275 A60 2.14814 0.00094 0.00000 0.02546 0.02534 2.17348 A61 1.41027 0.00116 0.00000 0.03448 0.03456 1.44483 A62 1.46821 -0.00034 0.00000 -0.00714 -0.00706 1.46115 A63 1.40726 0.00109 0.00000 0.02958 0.02978 1.43703 A64 2.16042 -0.00027 0.00000 -0.00319 -0.00327 2.15715 A65 2.10847 -0.00008 0.00000 -0.00709 -0.00834 2.10013 A66 2.08748 -0.00025 0.00000 -0.00521 -0.00547 2.08201 A67 2.02109 -0.00042 0.00000 -0.00963 -0.00994 2.01115 A68 0.95028 -0.00033 0.00000 -0.00547 -0.00555 0.94473 A69 1.04494 -0.00025 0.00000 -0.00390 -0.00401 1.04093 A70 1.74842 -0.00094 0.00000 -0.02430 -0.02427 1.72416 A71 0.79927 -0.00043 0.00000 -0.00952 -0.00950 0.78977 A72 0.80262 -0.00045 0.00000 -0.01013 -0.01009 0.79253 A73 1.98457 0.00055 0.00000 0.03126 0.03124 2.01581 A74 1.04630 -0.00025 0.00000 -0.00398 -0.00409 1.04221 A75 1.74754 -0.00103 0.00000 -0.02634 -0.02632 1.72122 A76 0.94817 -0.00010 0.00000 -0.00045 -0.00060 0.94757 A77 1.94932 -0.00117 0.00000 -0.03009 -0.03010 1.91922 A78 1.34928 0.00093 0.00000 0.03773 0.03775 1.38703 A79 1.94326 -0.00107 0.00000 -0.02744 -0.02745 1.91581 A80 1.33322 0.00098 0.00000 0.03964 0.03961 1.37283 A81 2.10118 -0.00005 0.00000 -0.00360 -0.00463 2.09655 A82 2.06277 -0.00020 0.00000 -0.00136 -0.00096 2.06181 A83 2.05974 -0.00017 0.00000 -0.00078 -0.00033 2.05942 A84 0.77320 -0.00056 0.00000 -0.01430 -0.01444 0.75875 A85 1.71637 -0.00062 0.00000 -0.00955 -0.00965 1.70672 A86 0.87298 -0.00025 0.00000 -0.00494 -0.00510 0.86788 A87 0.85927 -0.00003 0.00000 0.00129 0.00116 0.86043 A88 2.21090 0.00076 0.00000 0.02603 0.02603 2.23693 A89 0.91383 -0.00046 0.00000 -0.01348 -0.01348 0.90035 A90 0.76422 -0.00002 0.00000 0.00072 0.00050 0.76472 A91 2.13761 0.00109 0.00000 0.02866 0.02850 2.16611 A92 1.41256 0.00092 0.00000 0.02981 0.02985 1.44242 A93 1.48013 -0.00052 0.00000 -0.00943 -0.00931 1.47082 A94 1.16912 -0.00033 0.00000 -0.00821 -0.00834 1.16078 A95 1.59086 0.00075 0.00000 0.02081 0.02085 1.61171 A96 2.32437 0.00044 0.00000 0.01615 0.01618 2.34055 A97 1.09702 0.00002 0.00000 0.00525 0.00540 1.10241 A98 1.43622 0.00078 0.00000 0.02263 0.02281 1.45902 A99 2.16217 -0.00041 0.00000 -0.00439 -0.00447 2.15770 A100 2.10966 -0.00007 0.00000 -0.00679 -0.00786 2.10180 A101 2.08725 -0.00017 0.00000 -0.00493 -0.00513 2.08211 A102 2.01848 -0.00040 0.00000 -0.00888 -0.00920 2.00928 A103 0.82194 -0.00044 0.00000 -0.01343 -0.01326 0.80868 D1 -3.10341 0.00002 0.00000 -0.00451 -0.00438 -3.10780 D2 -0.32745 -0.00114 0.00000 -0.01987 -0.01972 -0.34717 D3 -2.22166 -0.00150 0.00000 -0.04513 -0.04501 -2.26668 D4 -1.35164 -0.00166 0.00000 -0.04793 -0.04773 -1.39937 D5 -1.85872 -0.00163 0.00000 -0.04810 -0.04786 -1.90658 D6 0.44677 0.00191 0.00000 0.05549 0.05536 0.50213 D7 -3.06046 0.00075 0.00000 0.04012 0.04003 -3.02043 D8 1.32852 0.00039 0.00000 0.01486 0.01473 1.34325 D9 2.19854 0.00023 0.00000 0.01206 0.01202 2.21056 D10 1.69146 0.00026 0.00000 0.01189 0.01189 1.70335 D11 -0.57826 0.00130 0.00000 0.03317 0.03322 -0.54504 D12 2.19770 0.00014 0.00000 0.01780 0.01789 2.21559 D13 0.30349 -0.00022 0.00000 -0.00746 -0.00741 0.29609 D14 1.17351 -0.00038 0.00000 -0.01026 -0.01012 1.16339 D15 0.66643 -0.00035 0.00000 -0.01043 -0.01025 0.65618 D16 -1.36819 0.00203 0.00000 0.05266 0.05282 -1.31537 D17 1.40777 0.00087 0.00000 0.03729 0.03749 1.44525 D18 -0.48644 0.00051 0.00000 0.01203 0.01219 -0.47425 D19 0.38358 0.00035 0.00000 0.00923 0.00947 0.39305 D20 -0.12350 0.00038 0.00000 0.00906 0.00934 -0.11416 D21 2.57032 0.00018 0.00000 -0.00042 -0.00017 2.57015 D22 3.03859 0.00013 0.00000 -0.00215 -0.00188 3.03672 D23 2.12953 0.00080 0.00000 0.01471 0.01501 2.14454 D24 3.05881 0.00017 0.00000 0.00453 0.00454 3.06335 D25 -2.75611 0.00013 0.00000 0.00281 0.00284 -2.75327 D26 2.61801 0.00080 0.00000 0.01967 0.01972 2.63773 D27 -1.94772 0.00021 0.00000 0.00249 0.00308 -1.94464 D28 -2.57355 -0.00010 0.00000 -0.00386 -0.00365 -2.57721 D29 0.30034 -0.00063 0.00000 -0.01570 -0.01562 0.28471 D30 2.69335 0.00059 0.00000 0.01424 0.01444 2.70778 D31 -1.84175 0.00000 0.00000 0.00244 0.00238 -1.83937 D32 2.01613 0.00029 0.00000 0.00686 0.00710 2.02323 D33 2.60090 0.00037 0.00000 0.01071 0.01076 2.61166 D34 3.10723 -0.00007 0.00000 0.00115 0.00103 3.10827 D35 -0.46191 -0.00193 0.00000 -0.05387 -0.05375 -0.51566 D36 1.33579 -0.00192 0.00000 -0.05037 -0.05049 1.28530 D37 0.57273 -0.00125 0.00000 -0.03205 -0.03216 0.54058 D38 0.33102 0.00110 0.00000 0.01667 0.01653 0.34755 D39 3.04506 -0.00076 0.00000 -0.03835 -0.03825 3.00681 D40 -1.44043 -0.00076 0.00000 -0.03485 -0.03499 -1.47541 D41 -2.20348 -0.00009 0.00000 -0.01654 -0.01666 -2.22014 D42 2.21754 0.00144 0.00000 0.04195 0.04185 2.25938 D43 -1.35160 -0.00042 0.00000 -0.01308 -0.01294 -1.36454 D44 0.44609 -0.00042 0.00000 -0.00958 -0.00967 0.43642 D45 -0.31696 0.00025 0.00000 0.00874 0.00865 -0.30831 D46 1.84836 0.00155 0.00000 0.04514 0.04494 1.89330 D47 -1.72078 -0.00031 0.00000 -0.00988 -0.00984 -1.73062 D48 0.07691 -0.00031 0.00000 -0.00639 -0.00658 0.07033 D49 -0.68614 0.00036 0.00000 0.01193 0.01175 -0.67439 D50 -2.63160 -0.00073 0.00000 -0.01857 -0.01857 -2.65018 D51 -1.61113 -0.00059 0.00000 -0.01484 -0.01496 -1.62610 D52 -2.10231 -0.00078 0.00000 -0.01567 -0.01594 -2.11825 D53 -3.09136 -0.00009 0.00000 -0.00222 -0.00220 -3.09356 D54 -2.07089 0.00005 0.00000 0.00151 0.00141 -2.06948 D55 -2.56206 -0.00014 0.00000 0.00068 0.00043 -2.56163 D56 2.72206 -0.00008 0.00000 -0.00075 -0.00072 2.72135 D57 -2.54066 0.00006 0.00000 0.00298 0.00289 -2.53776 D58 -3.03183 -0.00013 0.00000 0.00214 0.00192 -3.02991 D59 2.45218 -0.00026 0.00000 -0.00690 -0.00691 2.44527 D60 -2.45289 0.00027 0.00000 0.00807 0.00805 -2.44484 D61 -3.12637 -0.00003 0.00000 -0.00073 -0.00074 -3.12711 D62 3.12461 0.00004 0.00000 0.00153 0.00158 3.12620 D63 -1.78045 0.00058 0.00000 0.01649 0.01654 -1.76391 D64 -2.45394 0.00028 0.00000 0.00769 0.00775 -2.44618 D65 1.75315 -0.00052 0.00000 -0.01428 -0.01429 1.73886 D66 3.13127 0.00001 0.00000 0.00068 0.00066 3.13193 D67 2.45778 -0.00029 0.00000 -0.00812 -0.00812 2.44966 D68 2.62496 0.00073 0.00000 0.01892 0.01889 2.64385 D69 1.60218 0.00063 0.00000 0.01604 0.01620 1.61838 D70 2.13188 0.00080 0.00000 0.01538 0.01572 2.14759 D71 3.06126 0.00015 0.00000 0.00464 0.00458 3.06584 D72 2.03847 0.00005 0.00000 0.00176 0.00189 2.04037 D73 2.56817 0.00022 0.00000 0.00111 0.00141 2.56958 D74 -2.75302 0.00009 0.00000 0.00254 0.00251 -2.75051 D75 2.50738 -0.00001 0.00000 -0.00034 -0.00017 2.50720 D76 3.03708 0.00016 0.00000 -0.00099 -0.00066 3.03642 D77 1.92017 -0.00018 0.00000 -0.00133 -0.00191 1.91825 D78 -2.56006 -0.00021 0.00000 -0.00131 -0.00158 -2.56164 D79 -3.03229 -0.00014 0.00000 0.00124 0.00094 -3.03135 D80 -2.09513 -0.00090 0.00000 -0.01888 -0.01915 -2.11428 D81 -3.09218 -0.00008 0.00000 -0.00215 -0.00211 -3.09429 D82 2.71878 -0.00001 0.00000 0.00039 0.00040 2.71918 D83 -2.62725 -0.00077 0.00000 -0.01972 -0.01968 -2.64694 D84 -2.06841 -0.00001 0.00000 0.00050 0.00037 -2.06805 D85 -2.54064 0.00007 0.00000 0.00305 0.00288 -2.53776 D86 -1.60348 -0.00070 0.00000 -0.01707 -0.01721 -1.62069 D87 -0.29998 0.00062 0.00000 0.01569 0.01561 -0.28437 D88 -2.68206 -0.00063 0.00000 -0.01489 -0.01499 -2.69705 D89 1.84943 -0.00008 0.00000 -0.00410 -0.00400 1.84543 D90 -2.03726 -0.00035 0.00000 -0.00695 -0.00721 -2.04447 D91 -2.63041 -0.00030 0.00000 -0.00883 -0.00879 -2.63921 D92 -1.78383 -0.00021 0.00000 -0.00445 -0.00453 -1.78835 D93 2.03509 0.00013 0.00000 0.00322 0.00314 2.03823 D94 -2.04436 -0.00025 0.00000 -0.00517 -0.00539 -2.04975 D95 -2.63425 -0.00028 0.00000 -0.00812 -0.00815 -2.64240 D96 -1.79027 -0.00011 0.00000 -0.00229 -0.00236 -1.79263 D97 -0.31131 0.00072 0.00000 0.01794 0.01789 -0.29343 D98 -2.67028 -0.00067 0.00000 -0.01593 -0.01623 -2.68651 D99 1.83573 0.00000 0.00000 -0.00114 -0.00109 1.83464 D100 2.01554 0.00039 0.00000 0.00838 0.00865 2.02419 D101 2.60679 0.00038 0.00000 0.01069 0.01067 2.61746 D102 1.76071 0.00024 0.00000 0.00597 0.00607 1.76678 D103 0.31150 -0.00071 0.00000 -0.01787 -0.01782 0.29368 D104 2.68993 0.00065 0.00000 0.01556 0.01579 2.70573 D105 -1.83538 -0.00006 0.00000 0.00196 0.00186 -1.83352 D106 -2.03414 -0.00009 0.00000 -0.00357 -0.00343 -2.03757 D107 -0.87306 -0.00007 0.00000 0.00103 0.00090 -0.87216 D108 -0.30477 0.00018 0.00000 0.00674 0.00664 -0.29813 D109 -0.67692 0.00035 0.00000 0.01121 0.01093 -0.66600 D110 0.60048 -0.00151 0.00000 -0.03882 -0.03888 0.56160 D111 -2.17036 -0.00021 0.00000 -0.02146 -0.02159 -2.19195 D112 0.45239 -0.00049 0.00000 -0.01026 -0.01041 0.44198 D113 0.08025 -0.00031 0.00000 -0.00579 -0.00613 0.07412 D114 1.35764 -0.00217 0.00000 -0.05581 -0.05593 1.30171 D115 -1.41320 -0.00087 0.00000 -0.03846 -0.03864 -1.45184 D116 2.19027 0.00174 0.00000 0.05050 0.05034 2.24061 D117 1.81812 0.00192 0.00000 0.05497 0.05462 1.87274 D118 3.09552 0.00006 0.00000 0.00495 0.00482 3.10034 D119 0.32468 0.00136 0.00000 0.02230 0.02211 0.34679 D120 -1.34999 -0.00051 0.00000 -0.01483 -0.01469 -1.36468 D121 -1.72214 -0.00033 0.00000 -0.01036 -0.01040 -1.73254 D122 -0.44474 -0.00219 0.00000 -0.06038 -0.06021 -0.50495 D123 3.06761 -0.00089 0.00000 -0.04303 -0.04292 3.02469 D124 -0.48954 0.00051 0.00000 0.01238 0.01249 -0.47705 D125 0.28991 -0.00011 0.00000 -0.00485 -0.00478 0.28513 D126 -2.22398 -0.00147 0.00000 -0.04416 -0.04406 -2.26804 D127 1.32157 0.00045 0.00000 0.01650 0.01639 1.33796 D128 -0.12553 0.00036 0.00000 0.00895 0.00924 -0.11629 D129 0.65392 -0.00026 0.00000 -0.00827 -0.00803 0.64589 D130 -1.85997 -0.00162 0.00000 -0.04758 -0.04731 -1.90728 D131 1.68558 0.00031 0.00000 0.01307 0.01313 1.69872 D132 -1.38246 0.00211 0.00000 0.05569 0.05582 -1.32664 D133 -0.60301 0.00149 0.00000 0.03847 0.03855 -0.56446 D134 -3.11690 0.00013 0.00000 -0.00084 -0.00072 -3.11763 D135 0.42865 0.00205 0.00000 0.05981 0.05972 0.48837 D136 1.38901 0.00081 0.00000 0.03825 0.03843 1.42743 D137 2.16845 0.00019 0.00000 0.02102 0.02115 2.18961 D138 -0.34544 -0.00117 0.00000 -0.01828 -0.01812 -0.36356 D139 -3.08307 0.00075 0.00000 0.04237 0.04232 -3.04075 Item Value Threshold Converged? Maximum Force 0.003673 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.077598 0.001800 NO RMS Displacement 0.012160 0.001200 NO Predicted change in Energy=-4.772889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256619 1.767554 -3.088178 2 6 0 -0.211902 0.683786 -2.231037 3 6 0 -0.571036 -0.572881 -2.684025 4 1 0 0.050478 2.740126 -2.751293 5 1 0 0.417625 0.748844 -1.364137 6 1 0 -0.507899 -1.421853 -2.028622 7 1 0 -1.298627 -0.659881 -3.470689 8 1 0 -0.963505 1.766986 -3.898076 9 6 0 1.091714 -0.986401 -3.810235 10 6 0 1.046888 0.108448 -4.653505 11 6 0 1.421972 1.355710 -4.191326 12 1 0 0.765189 -1.949924 -4.154587 13 1 0 0.401509 0.061591 -5.509882 14 1 0 1.368158 2.213374 -4.835723 15 1 0 2.140043 1.427327 -3.395917 16 1 0 1.809121 -1.004776 -3.009929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382477 0.000000 3 C 2.395795 1.383252 0.000000 4 H 1.074103 2.137298 3.371472 0.000000 5 H 2.112981 1.073337 2.113412 2.454425 0.000000 6 H 3.370180 2.135954 1.074379 4.260998 2.451542 7 H 2.669182 2.126769 1.075080 3.727956 3.060651 8 H 1.075000 2.125382 2.665132 1.813912 3.060226 9 C 3.150181 2.642500 2.050387 4.011551 3.073901 10 C 2.627168 2.789967 2.638321 3.396612 3.409695 11 C 2.050420 2.638893 3.156501 2.423077 3.061045 12 H 4.000120 3.404582 2.417498 4.947385 3.897532 13 H 3.034484 3.393262 3.055138 3.861035 4.202354 14 H 2.427462 3.408903 4.019142 2.521626 3.885907 15 H 2.440173 2.727900 3.443482 2.550542 2.748671 16 H 3.458210 2.746352 2.440880 4.145360 2.778502 6 7 8 9 10 6 H 0.000000 7 H 1.812569 0.000000 8 H 3.724396 2.486895 0.000000 9 C 2.433624 2.436316 3.436973 0.000000 10 C 3.413091 2.736936 2.713503 1.382682 0.000000 11 C 4.014541 3.461731 2.438369 2.395785 1.382013 12 H 2.533641 2.528095 4.107262 1.074045 2.136625 13 H 3.891889 2.751235 2.714692 2.112693 1.073355 14 H 4.961278 4.150982 2.552469 3.371441 2.137085 15 H 4.122974 4.023242 3.162205 2.663970 2.125079 16 H 2.550588 3.160593 4.019816 1.074942 2.126408 11 12 13 14 15 11 C 0.000000 12 H 3.370449 0.000000 13 H 2.110611 2.452607 0.000000 14 H 1.074119 4.261522 2.453380 0.000000 15 H 1.073979 3.724463 3.058853 1.812930 0.000000 16 H 2.667860 1.814756 3.060764 3.726186 2.484677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839443 -1.303288 0.265563 2 6 0 -1.348883 -0.162351 -0.326024 3 6 0 -1.127231 1.075114 0.250983 4 1 0 -0.981591 -2.263703 -0.193886 5 1 0 -1.589988 -0.197865 -1.371327 6 1 0 -1.495840 1.966049 -0.222993 7 1 0 -1.008490 1.144139 1.317254 8 1 0 -0.697885 -1.323244 1.331015 9 6 0 0.846526 1.306582 -0.253784 10 6 0 1.344472 0.155665 0.328667 11 6 0 1.127311 -1.072659 -0.266330 12 1 0 0.980644 2.258539 0.225135 13 1 0 1.565574 0.174761 1.378829 14 1 0 1.492990 -1.971953 0.193323 15 1 0 0.997227 -1.125166 -1.331108 16 1 0 0.720845 1.344069 -1.320695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837253 4.1232368 2.5381695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.0999190736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614546383 A.U. after 12 cycles Convg = 0.8438D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009556030 0.000383015 0.001551480 2 6 -0.010357815 0.002173627 0.005413812 3 6 0.008821406 -0.001604633 0.001838827 4 1 -0.002897975 0.000795627 0.001984202 5 1 -0.002764641 0.001098103 0.004075860 6 1 -0.002308430 0.000521573 0.001539331 7 1 -0.000345008 -0.000376345 0.001802853 8 1 -0.000294628 0.001440649 0.001696342 9 6 -0.010581395 0.000225830 -0.000565920 10 6 0.010916470 -0.002970759 -0.005858643 11 6 -0.010105976 0.001929060 -0.001808711 12 1 0.003222723 -0.000918761 -0.002054065 13 1 0.003222595 -0.001334054 -0.004580067 14 1 0.002350624 -0.000598472 -0.001747970 15 1 0.001275576 0.000509145 -0.001588075 16 1 0.000290446 -0.001273604 -0.001699257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916470 RMS 0.004143835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002285778 RMS 0.000582798 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03343 0.00328 0.00422 0.00559 0.00646 Eigenvalues --- 0.00765 0.00800 0.00883 0.00894 0.00969 Eigenvalues --- 0.01017 0.01088 0.01178 0.01213 0.01270 Eigenvalues --- 0.01538 0.01568 0.01938 0.02034 0.02705 Eigenvalues --- 0.03261 0.03333 0.03725 0.04385 0.04479 Eigenvalues --- 0.04853 0.05022 0.05704 0.12335 0.17530 Eigenvalues --- 0.17871 0.18228 0.19032 0.23201 0.23872 Eigenvalues --- 0.23978 0.25458 0.27322 0.29240 0.30657 Eigenvalues --- 0.31102 0.31963 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28797 0.26499 -0.20049 0.17561 0.17253 R33 R7 R30 R22 R8 1 0.14585 -0.14506 -0.14338 -0.14144 -0.13979 RFO step: Lambda0=1.560799620D-08 Lambda=-5.82508148D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.01248325 RMS(Int)= 0.00025524 Iteration 2 RMS(Cart)= 0.00011909 RMS(Int)= 0.00021028 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61250 0.00016 0.00000 0.00566 0.00591 2.61841 R2 2.02976 -0.00003 0.00000 0.00150 0.00158 2.03134 R3 2.03145 0.00005 0.00000 -0.00060 -0.00064 2.03082 R4 4.96463 0.00115 0.00000 0.03290 0.03284 4.99747 R5 3.87473 -0.00072 0.00000 -0.03424 -0.03407 3.84066 R6 5.73434 0.00218 0.00000 0.10577 0.10539 5.83974 R7 4.58724 0.00053 0.00000 0.01777 0.01778 4.60502 R8 2.61397 0.00011 0.00000 0.00531 0.00561 2.61958 R9 2.02831 -0.00024 0.00000 0.00213 0.00274 2.03105 R10 4.99360 0.00098 0.00000 0.02590 0.02586 5.01946 R11 5.27227 0.00229 0.00000 0.07527 0.07534 5.34761 R12 4.98679 0.00083 0.00000 0.02308 0.02300 5.00979 R13 5.15498 0.00061 0.00000 0.02386 0.02394 5.17892 R14 5.18985 0.00079 0.00000 0.02385 0.02388 5.21373 R15 2.03028 -0.00004 0.00000 0.00129 0.00136 2.03164 R16 2.03161 0.00000 0.00000 -0.00048 -0.00050 2.03110 R17 3.87467 -0.00066 0.00000 -0.03333 -0.03318 3.84149 R18 4.98570 0.00094 0.00000 0.02759 0.02755 5.01325 R19 4.56841 0.00087 0.00000 0.02877 0.02872 4.59713 R20 5.77337 0.00195 0.00000 0.09815 0.09785 5.87123 R21 4.61259 -0.00107 0.00000 -0.04321 -0.04323 4.56936 R22 4.57895 0.00067 0.00000 0.02302 0.02310 4.60205 R23 5.80883 0.00189 0.00000 0.08964 0.08939 5.89822 R24 5.78454 0.00179 0.00000 0.08898 0.08865 5.87319 R25 4.59888 0.00051 0.00000 0.01566 0.01568 4.61456 R26 4.60397 -0.00110 0.00000 -0.04256 -0.04259 4.56138 R27 5.17206 0.00074 0.00000 0.02599 0.02604 5.19810 R28 5.12778 0.00096 0.00000 0.03482 0.03485 5.16263 R29 4.60785 -0.00116 0.00000 -0.04291 -0.04296 4.56489 R30 2.61289 0.00010 0.00000 0.00586 0.00616 2.61905 R31 2.02965 -0.00010 0.00000 0.00153 0.00168 2.03133 R32 2.03135 0.00000 0.00000 -0.00029 -0.00029 2.03105 R33 2.61163 0.00016 0.00000 0.00551 0.00584 2.61746 R34 2.02835 -0.00026 0.00000 0.00218 0.00290 2.03125 R35 2.02979 0.00000 0.00000 0.00137 0.00142 2.03122 R36 2.02953 0.00020 0.00000 0.00028 0.00012 2.02964 A1 2.10148 -0.00005 0.00000 -0.00769 -0.00851 2.09297 A2 2.08055 -0.00018 0.00000 -0.00461 -0.00482 2.07573 A3 1.61788 0.00033 0.00000 0.01397 0.01402 1.63189 A4 2.17568 0.00057 0.00000 0.02109 0.02088 2.19657 A5 2.00952 -0.00029 0.00000 -0.00981 -0.01011 1.99941 A6 2.23552 0.00061 0.00000 0.02586 0.02591 2.26143 A7 2.34249 0.00035 0.00000 0.01510 0.01524 2.35773 A8 1.43854 0.00071 0.00000 0.03145 0.03152 1.47006 A9 1.09400 0.00019 0.00000 0.01222 0.01230 1.10629 A10 1.46847 -0.00025 0.00000 -0.00756 -0.00743 1.46104 A11 0.86970 -0.00015 0.00000 -0.00572 -0.00585 0.86385 A12 0.76722 -0.00048 0.00000 -0.01885 -0.01899 0.74824 A13 0.90658 -0.00035 0.00000 -0.01653 -0.01646 0.89012 A14 2.09527 0.00000 0.00000 -0.00097 -0.00173 2.09354 A15 2.06259 -0.00011 0.00000 -0.00044 -0.00009 2.06250 A16 1.71218 -0.00051 0.00000 -0.01792 -0.01795 1.69423 A17 1.10342 -0.00065 0.00000 -0.02470 -0.02468 1.07874 A18 1.90705 -0.00062 0.00000 -0.02115 -0.02118 1.88588 A19 2.06217 -0.00009 0.00000 0.00028 0.00065 2.06283 A20 1.72016 -0.00057 0.00000 -0.01998 -0.02000 1.70015 A21 1.90883 -0.00061 0.00000 -0.02241 -0.02243 1.88640 A22 2.03662 0.00046 0.00000 0.03378 0.03381 2.07043 A23 1.39255 0.00069 0.00000 0.04074 0.04079 1.43333 A24 1.40475 0.00072 0.00000 0.03983 0.03984 1.44460 A25 0.94166 -0.00013 0.00000 -0.00327 -0.00339 0.93827 A26 1.03764 -0.00006 0.00000 -0.00158 -0.00169 1.03595 A27 0.79039 -0.00022 0.00000 -0.00838 -0.00837 0.78201 A28 0.78828 -0.00028 0.00000 -0.00830 -0.00827 0.78001 A29 1.03590 -0.00009 0.00000 -0.00133 -0.00145 1.03445 A30 0.94222 0.00001 0.00000 0.00204 0.00192 0.94413 A31 2.09769 -0.00006 0.00000 -0.00658 -0.00732 2.09038 A32 2.08157 -0.00018 0.00000 -0.00542 -0.00560 2.07598 A33 2.18119 0.00057 0.00000 0.02082 0.02061 2.20180 A34 1.60239 0.00042 0.00000 0.01692 0.01694 1.61933 A35 2.00667 -0.00028 0.00000 -0.00904 -0.00927 1.99740 A36 2.24389 0.00050 0.00000 0.02205 0.02204 2.26593 A37 1.45905 0.00062 0.00000 0.02647 0.02652 1.48557 A38 2.35979 0.00024 0.00000 0.01023 0.01034 2.37013 A39 1.45486 0.00056 0.00000 0.02035 0.02049 1.47536 A40 1.45340 -0.00018 0.00000 -0.00584 -0.00570 1.44770 A41 1.11011 0.00016 0.00000 0.00948 0.00959 1.11969 A42 2.15068 -0.00018 0.00000 -0.00280 -0.00289 2.14779 A43 0.76076 -0.00045 0.00000 -0.01778 -0.01788 0.74288 A44 0.86853 -0.00020 0.00000 -0.00596 -0.00611 0.86242 A45 0.86063 -0.00006 0.00000 -0.00001 -0.00012 0.86051 A46 0.90166 -0.00037 0.00000 -0.01620 -0.01615 0.88552 A47 0.76557 -0.00008 0.00000 -0.00100 -0.00121 0.76436 A48 1.16237 -0.00032 0.00000 -0.01203 -0.01215 1.15022 A49 0.80237 -0.00023 0.00000 -0.01164 -0.01152 0.79085 A50 0.86496 -0.00015 0.00000 -0.00457 -0.00468 0.86028 A51 0.86056 -0.00005 0.00000 -0.00010 -0.00020 0.86036 A52 2.22513 0.00072 0.00000 0.02946 0.02952 2.25465 A53 0.75427 -0.00043 0.00000 -0.01637 -0.01648 0.73779 A54 0.89477 -0.00032 0.00000 -0.01396 -0.01390 0.88087 A55 1.15740 -0.00030 0.00000 -0.01097 -0.01107 1.14633 A56 1.60202 0.00040 0.00000 0.01669 0.01673 1.61875 A57 2.33905 0.00046 0.00000 0.01841 0.01852 2.35757 A58 1.11915 0.00016 0.00000 0.00852 0.00858 1.12773 A59 0.76275 -0.00003 0.00000 0.00021 0.00005 0.76280 A60 2.17348 0.00061 0.00000 0.02301 0.02287 2.19635 A61 1.44483 0.00079 0.00000 0.03246 0.03252 1.47735 A62 1.46115 -0.00019 0.00000 -0.00711 -0.00702 1.45413 A63 1.43703 0.00076 0.00000 0.02724 0.02745 1.46448 A64 2.15715 -0.00015 0.00000 -0.00339 -0.00349 2.15366 A65 2.10013 -0.00008 0.00000 -0.00769 -0.00875 2.09138 A66 2.08201 -0.00021 0.00000 -0.00532 -0.00552 2.07649 A67 2.01115 -0.00031 0.00000 -0.01058 -0.01086 2.00029 A68 0.94473 -0.00016 0.00000 -0.00435 -0.00443 0.94031 A69 1.04093 -0.00012 0.00000 -0.00287 -0.00296 1.03797 A70 1.72416 -0.00057 0.00000 -0.02107 -0.02105 1.70310 A71 0.78977 -0.00027 0.00000 -0.00869 -0.00866 0.78111 A72 0.79253 -0.00027 0.00000 -0.00927 -0.00922 0.78331 A73 2.01581 0.00053 0.00000 0.03864 0.03867 2.05449 A74 1.04221 -0.00012 0.00000 -0.00295 -0.00305 1.03916 A75 1.72122 -0.00063 0.00000 -0.02195 -0.02196 1.69926 A76 0.94757 -0.00003 0.00000 0.00064 0.00051 0.94808 A77 1.91922 -0.00075 0.00000 -0.02591 -0.02592 1.89329 A78 1.38703 0.00077 0.00000 0.04370 0.04374 1.43077 A79 1.91581 -0.00066 0.00000 -0.02428 -0.02429 1.89153 A80 1.37283 0.00079 0.00000 0.04588 0.04587 1.41871 A81 2.09655 -0.00001 0.00000 -0.00168 -0.00259 2.09396 A82 2.06181 -0.00011 0.00000 -0.00015 0.00027 2.06208 A83 2.05942 -0.00011 0.00000 0.00057 0.00102 2.06044 A84 0.75875 -0.00041 0.00000 -0.01624 -0.01636 0.74240 A85 1.70672 -0.00037 0.00000 -0.00758 -0.00767 1.69905 A86 0.86788 -0.00013 0.00000 -0.00502 -0.00515 0.86273 A87 0.86043 -0.00001 0.00000 0.00054 0.00044 0.86087 A88 2.23693 0.00057 0.00000 0.02442 0.02443 2.26136 A89 0.90035 -0.00031 0.00000 -0.01481 -0.01475 0.88560 A90 0.76472 -0.00002 0.00000 -0.00047 -0.00069 0.76403 A91 2.16611 0.00070 0.00000 0.02521 0.02502 2.19113 A92 1.44242 0.00064 0.00000 0.02905 0.02907 1.47148 A93 1.47082 -0.00030 0.00000 -0.00808 -0.00794 1.46288 A94 1.16078 -0.00026 0.00000 -0.01066 -0.01078 1.15000 A95 1.61171 0.00043 0.00000 0.01707 0.01714 1.62885 A96 2.34055 0.00032 0.00000 0.01431 0.01438 2.35493 A97 1.10241 0.00011 0.00000 0.00984 0.00997 1.11239 A98 1.45902 0.00055 0.00000 0.02074 0.02093 1.47995 A99 2.15770 -0.00022 0.00000 -0.00322 -0.00332 2.15438 A100 2.10180 -0.00005 0.00000 -0.00736 -0.00825 2.09355 A101 2.08211 -0.00017 0.00000 -0.00524 -0.00542 2.07670 A102 2.00928 -0.00031 0.00000 -0.00991 -0.01026 1.99902 A103 0.80868 -0.00026 0.00000 -0.01360 -0.01339 0.79529 D1 -3.10780 -0.00003 0.00000 -0.00368 -0.00350 -3.11130 D2 -0.34717 -0.00062 0.00000 -0.00686 -0.00670 -0.35387 D3 -2.26668 -0.00104 0.00000 -0.04040 -0.04028 -2.30696 D4 -1.39937 -0.00112 0.00000 -0.04357 -0.04340 -1.44277 D5 -1.90658 -0.00111 0.00000 -0.04268 -0.04248 -1.94906 D6 0.50213 0.00130 0.00000 0.05197 0.05190 0.55404 D7 -3.02043 0.00070 0.00000 0.04879 0.04870 -2.97172 D8 1.34325 0.00028 0.00000 0.01525 0.01512 1.35838 D9 2.21056 0.00021 0.00000 0.01208 0.01200 2.22256 D10 1.70335 0.00022 0.00000 0.01297 0.01293 1.71627 D11 -0.54504 0.00083 0.00000 0.02772 0.02779 -0.51725 D12 2.21559 0.00023 0.00000 0.02453 0.02459 2.24018 D13 0.29609 -0.00018 0.00000 -0.00901 -0.00899 0.28710 D14 1.16339 -0.00026 0.00000 -0.01218 -0.01211 1.15128 D15 0.65618 -0.00025 0.00000 -0.01129 -0.01119 0.64499 D16 -1.31537 0.00138 0.00000 0.05087 0.05107 -1.26430 D17 1.44525 0.00078 0.00000 0.04769 0.04787 1.49313 D18 -0.47425 0.00037 0.00000 0.01415 0.01429 -0.45996 D19 0.39305 0.00029 0.00000 0.01098 0.01117 0.40423 D20 -0.11416 0.00030 0.00000 0.01187 0.01210 -0.10206 D21 2.57015 0.00013 0.00000 -0.00120 -0.00098 2.56918 D22 3.03672 0.00008 0.00000 -0.00325 -0.00300 3.03372 D23 2.14454 0.00056 0.00000 0.01371 0.01395 2.15848 D24 3.06335 0.00012 0.00000 0.00601 0.00597 3.06932 D25 -2.75327 0.00008 0.00000 0.00395 0.00395 -2.74932 D26 2.63773 0.00056 0.00000 0.02092 0.02090 2.65863 D27 -1.94464 0.00027 0.00000 0.00568 0.00641 -1.93823 D28 -2.57721 -0.00001 0.00000 -0.00390 -0.00362 -2.58083 D29 0.28471 -0.00041 0.00000 -0.01380 -0.01370 0.27102 D30 2.70778 0.00041 0.00000 0.01142 0.01151 2.71929 D31 -1.83937 0.00003 0.00000 0.00283 0.00274 -1.83664 D32 2.02323 0.00027 0.00000 0.00916 0.00945 2.03269 D33 2.61166 0.00031 0.00000 0.01325 0.01336 2.62502 D34 3.10827 -0.00002 0.00000 0.00138 0.00120 3.10947 D35 -0.51566 -0.00131 0.00000 -0.04994 -0.04987 -0.56553 D36 1.28530 -0.00130 0.00000 -0.04749 -0.04764 1.23767 D37 0.54058 -0.00080 0.00000 -0.02664 -0.02677 0.51381 D38 0.34755 0.00058 0.00000 0.00472 0.00456 0.35211 D39 3.00681 -0.00070 0.00000 -0.04660 -0.04651 2.96030 D40 -1.47541 -0.00070 0.00000 -0.04414 -0.04428 -1.51969 D41 -2.22014 -0.00020 0.00000 -0.02330 -0.02341 -2.24355 D42 2.25938 0.00099 0.00000 0.03843 0.03832 2.29771 D43 -1.36454 -0.00029 0.00000 -0.01289 -0.01275 -1.37729 D44 0.43642 -0.00029 0.00000 -0.01043 -0.01051 0.42591 D45 -0.30831 0.00021 0.00000 0.01041 0.01036 -0.29795 D46 1.89330 0.00104 0.00000 0.04124 0.04107 1.93437 D47 -1.73062 -0.00025 0.00000 -0.01008 -0.01001 -1.74063 D48 0.07033 -0.00024 0.00000 -0.00762 -0.00777 0.06256 D49 -0.67439 0.00026 0.00000 0.01322 0.01310 -0.66129 D50 -2.65018 -0.00052 0.00000 -0.01913 -0.01908 -2.66925 D51 -1.62610 -0.00045 0.00000 -0.01656 -0.01663 -1.64273 D52 -2.11825 -0.00057 0.00000 -0.01545 -0.01567 -2.13392 D53 -3.09356 -0.00006 0.00000 -0.00278 -0.00274 -3.09629 D54 -2.06948 0.00000 0.00000 -0.00021 -0.00029 -2.06977 D55 -2.56163 -0.00011 0.00000 0.00090 0.00067 -2.56097 D56 2.72135 -0.00005 0.00000 -0.00077 -0.00071 2.72063 D57 -2.53776 0.00001 0.00000 0.00181 0.00173 -2.53603 D58 -3.02991 -0.00010 0.00000 0.00292 0.00269 -3.02722 D59 2.44527 -0.00020 0.00000 -0.00742 -0.00742 2.43785 D60 -2.44484 0.00021 0.00000 0.00848 0.00845 -2.43639 D61 -3.12711 -0.00002 0.00000 -0.00116 -0.00117 -3.12828 D62 3.12620 0.00004 0.00000 0.00189 0.00194 3.12814 D63 -1.76391 0.00045 0.00000 0.01778 0.01782 -1.74610 D64 -2.44618 0.00022 0.00000 0.00815 0.00820 -2.43799 D65 1.73886 -0.00039 0.00000 -0.01519 -0.01518 1.72368 D66 3.13193 0.00001 0.00000 0.00070 0.00069 3.13263 D67 2.44966 -0.00021 0.00000 -0.00893 -0.00893 2.44074 D68 2.64385 0.00051 0.00000 0.01963 0.01955 2.66339 D69 1.61838 0.00047 0.00000 0.01808 0.01820 1.63657 D70 2.14759 0.00056 0.00000 0.01381 0.01407 2.16167 D71 3.06584 0.00010 0.00000 0.00576 0.00566 3.07150 D72 2.04037 0.00007 0.00000 0.00420 0.00431 2.04468 D73 2.56958 0.00015 0.00000 -0.00006 0.00018 2.56977 D74 -2.75051 0.00005 0.00000 0.00344 0.00337 -2.74714 D75 2.50720 0.00001 0.00000 0.00188 0.00202 2.50923 D76 3.03642 0.00009 0.00000 -0.00238 -0.00210 3.03432 D77 1.91825 -0.00022 0.00000 -0.00370 -0.00440 1.91385 D78 -2.56164 -0.00015 0.00000 -0.00034 -0.00059 -2.56222 D79 -3.03135 -0.00009 0.00000 0.00253 0.00224 -3.02911 D80 -2.11428 -0.00064 0.00000 -0.01788 -0.01810 -2.13238 D81 -3.09429 -0.00005 0.00000 -0.00264 -0.00257 -3.09686 D82 2.71918 0.00001 0.00000 0.00023 0.00026 2.71944 D83 -2.64694 -0.00055 0.00000 -0.02018 -0.02009 -2.66702 D84 -2.06805 -0.00003 0.00000 -0.00110 -0.00121 -2.06926 D85 -2.53776 0.00002 0.00000 0.00177 0.00162 -2.53614 D86 -1.62069 -0.00053 0.00000 -0.01864 -0.01873 -1.63942 D87 -0.28437 0.00041 0.00000 0.01378 0.01367 -0.27070 D88 -2.69705 -0.00042 0.00000 -0.01231 -0.01232 -2.70938 D89 1.84543 -0.00009 0.00000 -0.00462 -0.00448 1.84094 D90 -2.04447 -0.00029 0.00000 -0.00839 -0.00869 -2.05315 D91 -2.63921 -0.00024 0.00000 -0.01065 -0.01067 -2.64988 D92 -1.78835 -0.00017 0.00000 -0.00575 -0.00582 -1.79418 D93 2.03823 0.00005 0.00000 0.00007 0.00003 2.03826 D94 -2.04975 -0.00022 0.00000 -0.00676 -0.00702 -2.05677 D95 -2.64240 -0.00023 0.00000 -0.00994 -0.01002 -2.65241 D96 -1.79263 -0.00010 0.00000 -0.00388 -0.00395 -1.79658 D97 -0.29343 0.00048 0.00000 0.01634 0.01625 -0.27717 D98 -2.68651 -0.00047 0.00000 -0.01435 -0.01455 -2.70106 D99 1.83464 -0.00003 0.00000 -0.00121 -0.00114 1.83350 D100 2.02419 0.00032 0.00000 0.01008 0.01040 2.03459 D101 2.61746 0.00030 0.00000 0.01256 0.01259 2.63005 D102 1.76678 0.00019 0.00000 0.00772 0.00783 1.77461 D103 0.29368 -0.00048 0.00000 -0.01626 -0.01618 0.27750 D104 2.70573 0.00044 0.00000 0.01246 0.01259 2.71832 D105 -1.83352 -0.00002 0.00000 0.00214 0.00199 -1.83153 D106 -2.03757 -0.00002 0.00000 -0.00057 -0.00049 -2.03806 D107 -0.87216 -0.00007 0.00000 -0.00226 -0.00236 -0.87452 D108 -0.29813 0.00016 0.00000 0.00788 0.00782 -0.29031 D109 -0.66600 0.00025 0.00000 0.01169 0.01149 -0.65451 D110 0.56160 -0.00098 0.00000 -0.03336 -0.03346 0.52814 D111 -2.19195 -0.00031 0.00000 -0.02992 -0.03002 -2.22198 D112 0.44198 -0.00034 0.00000 -0.01154 -0.01167 0.43031 D113 0.07412 -0.00025 0.00000 -0.00773 -0.00800 0.06612 D114 1.30171 -0.00147 0.00000 -0.05278 -0.05295 1.24876 D115 -1.45184 -0.00080 0.00000 -0.04934 -0.04952 -1.50136 D116 2.24061 0.00119 0.00000 0.04596 0.04580 2.28641 D117 1.87274 0.00128 0.00000 0.04977 0.04947 1.92222 D118 3.10034 0.00006 0.00000 0.00472 0.00453 3.10486 D119 0.34679 0.00073 0.00000 0.00816 0.00796 0.35474 D120 -1.36468 -0.00034 0.00000 -0.01402 -0.01388 -1.37856 D121 -1.73254 -0.00025 0.00000 -0.01021 -0.01021 -1.74275 D122 -0.50495 -0.00148 0.00000 -0.05526 -0.05516 -0.56010 D123 3.02469 -0.00080 0.00000 -0.05182 -0.05173 2.97296 D124 -0.47705 0.00038 0.00000 0.01464 0.01475 -0.46229 D125 0.28513 -0.00010 0.00000 -0.00604 -0.00602 0.27911 D126 -2.26804 -0.00102 0.00000 -0.03962 -0.03951 -2.30755 D127 1.33796 0.00034 0.00000 0.01760 0.01750 1.35546 D128 -0.11629 0.00030 0.00000 0.01206 0.01229 -0.10400 D129 0.64589 -0.00017 0.00000 -0.00862 -0.00849 0.63740 D130 -1.90728 -0.00109 0.00000 -0.04220 -0.04198 -1.94926 D131 1.69872 0.00027 0.00000 0.01502 0.01503 1.71375 D132 -1.32664 0.00145 0.00000 0.05412 0.05429 -1.27234 D133 -0.56446 0.00097 0.00000 0.03343 0.03352 -0.53094 D134 -3.11763 0.00006 0.00000 -0.00015 0.00003 -3.11760 D135 0.48837 0.00141 0.00000 0.05708 0.05704 0.54540 D136 1.42743 0.00078 0.00000 0.05053 0.05070 1.47814 D137 2.18961 0.00030 0.00000 0.02984 0.02993 2.21954 D138 -0.36356 -0.00061 0.00000 -0.00374 -0.00356 -0.36712 D139 -3.04075 0.00074 0.00000 0.05349 0.05345 -2.98730 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.079734 0.001800 NO RMS Displacement 0.012485 0.001200 NO Predicted change in Energy=-3.043146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.241015 1.769979 -3.080040 2 6 0 -0.220534 0.688285 -2.214353 3 6 0 -0.556532 -0.574629 -2.676700 4 1 0 0.046524 2.744039 -2.727879 5 1 0 0.380153 0.760583 -1.326033 6 1 0 -0.511037 -1.416758 -2.009927 7 1 0 -1.289627 -0.664697 -3.457522 8 1 0 -0.953051 1.778269 -3.884923 9 6 0 1.075350 -0.988060 -3.816186 10 6 0 1.056710 0.102901 -4.670759 11 6 0 1.404896 1.357702 -4.198794 12 1 0 0.772192 -1.954478 -4.176207 13 1 0 0.443703 0.046399 -5.551904 14 1 0 1.369022 2.207314 -4.856232 15 1 0 2.129857 1.434391 -3.410053 16 1 0 1.796502 -1.013210 -3.019648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385603 0.000000 3 C 2.399879 1.386222 0.000000 4 H 1.074937 2.135685 3.373404 0.000000 5 H 2.116902 1.074786 2.117657 2.451648 0.000000 6 H 3.372439 2.134804 1.075098 4.258939 2.450050 7 H 2.677634 2.125792 1.074813 3.733250 3.059875 8 H 1.074663 2.124959 2.674540 1.808484 3.059582 9 C 3.143486 2.656185 2.032829 4.021375 3.121204 10 C 2.644546 2.829833 2.652898 3.430870 3.475265 11 C 2.032389 2.651065 3.146089 2.435303 3.107959 12 H 4.012449 3.437815 2.432696 4.969941 3.955849 13 H 3.090255 3.463015 3.106919 3.925574 4.286267 14 H 2.436870 3.437100 4.024590 2.562608 3.941218 15 H 2.417140 2.740568 3.433753 2.553589 2.803324 16 H 3.449821 2.758989 2.418003 4.155054 2.832087 6 7 8 9 10 6 H 0.000000 7 H 1.807575 0.000000 8 H 3.730842 2.502806 0.000000 9 C 2.441921 2.413777 3.430993 0.000000 10 C 3.441979 2.750717 2.731947 1.385943 0.000000 11 C 4.019896 3.449642 2.415638 2.399497 1.385103 12 H 2.574604 2.535969 4.122464 1.074935 2.135027 13 H 3.949425 2.810075 2.780130 2.117026 1.074889 14 H 4.976944 4.156110 2.553340 3.373181 2.135531 15 H 4.130827 4.012642 3.138165 2.673050 2.124592 16 H 2.550907 3.136461 4.012618 1.074786 2.125832 11 12 13 14 15 11 C 0.000000 12 H 3.372144 0.000000 13 H 2.115257 2.450297 0.000000 14 H 1.074873 4.259008 2.451475 0.000000 15 H 1.074041 3.730239 3.058949 1.807681 0.000000 16 H 2.676745 1.809095 3.060255 3.731964 2.500859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941865 -1.227766 0.265453 2 6 0 -1.382004 -0.044865 -0.306315 3 6 0 -1.019863 1.170812 0.252785 4 1 0 -1.199793 -2.169278 -0.184566 5 1 0 -1.679395 -0.060299 -1.339023 6 1 0 -1.338338 2.087329 -0.210255 7 1 0 -0.884093 1.234022 1.317114 8 1 0 -0.792492 -1.267079 1.328958 9 6 0 0.947689 1.229964 -0.254790 10 6 0 1.378982 0.039299 0.308363 11 6 0 1.018849 -1.168450 -0.266229 12 1 0 1.200192 2.164653 0.212205 13 1 0 1.660290 0.041622 1.345786 14 1 0 1.335084 -2.092121 0.183414 15 1 0 0.874392 -1.216458 -1.329428 16 1 0 0.813430 1.283640 -1.319806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926452 4.0936652 2.5169651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6861887223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617567067 A.U. after 12 cycles Convg = 0.9862D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005321646 0.000483319 0.001232148 2 6 -0.004824883 0.000887159 0.002315341 3 6 0.004766415 -0.001006670 0.001279354 4 1 -0.001435512 0.000350964 0.001106189 5 1 -0.002382168 0.000726075 0.002435828 6 1 -0.001083694 0.000306635 0.000829133 7 1 -0.000285975 -0.000296992 0.001157888 8 1 -0.000273762 0.000991997 0.001032569 9 6 -0.005837016 -0.000104881 -0.000639569 10 6 0.004973232 -0.001592594 -0.002450990 11 6 -0.005526839 0.001407324 -0.001413691 12 1 0.001628576 -0.000418962 -0.001059467 13 1 0.002817369 -0.000939435 -0.002757552 14 1 0.001081313 -0.000335362 -0.001007762 15 1 0.000908734 0.000378689 -0.000999340 16 1 0.000152561 -0.000837265 -0.001060079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005837016 RMS 0.002211629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001274743 RMS 0.000337161 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03321 0.00327 0.00420 0.00576 0.00608 Eigenvalues --- 0.00759 0.00795 0.00881 0.00889 0.00965 Eigenvalues --- 0.01008 0.01088 0.01204 0.01218 0.01264 Eigenvalues --- 0.01537 0.01570 0.01914 0.02013 0.02694 Eigenvalues --- 0.03213 0.03301 0.03708 0.04355 0.04435 Eigenvalues --- 0.04822 0.04982 0.05564 0.12244 0.17406 Eigenvalues --- 0.17729 0.18092 0.18871 0.23127 0.23737 Eigenvalues --- 0.23856 0.25393 0.27254 0.29032 0.30509 Eigenvalues --- 0.30964 0.31801 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28992 0.26642 -0.20175 0.17617 0.17310 R33 R30 R7 R8 R22 1 0.14916 -0.14609 -0.14567 -0.14227 -0.14181 RFO step: Lambda0=7.655922564D-08 Lambda=-2.59986694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.01292867 RMS(Int)= 0.00025354 Iteration 2 RMS(Cart)= 0.00011659 RMS(Int)= 0.00019233 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61841 0.00015 0.00000 0.00452 0.00470 2.62311 R2 2.03134 -0.00001 0.00000 0.00105 0.00106 2.03240 R3 2.03082 0.00007 0.00000 -0.00031 -0.00030 2.03052 R4 4.99747 0.00066 0.00000 0.03224 0.03219 5.02966 R5 3.84066 -0.00041 0.00000 -0.02227 -0.02205 3.81861 R6 5.83974 0.00127 0.00000 0.11491 0.11441 5.95415 R7 4.60502 0.00030 0.00000 0.02159 0.02169 4.62671 R8 2.61958 0.00012 0.00000 0.00424 0.00445 2.62403 R9 2.03105 -0.00031 0.00000 0.00170 0.00248 2.03353 R10 5.01946 0.00053 0.00000 0.02346 0.02345 5.04291 R11 5.34761 0.00118 0.00000 0.06146 0.06161 5.40922 R12 5.00979 0.00047 0.00000 0.02456 0.02448 5.03427 R13 5.17892 0.00044 0.00000 0.03129 0.03131 5.21023 R14 5.21373 0.00045 0.00000 0.02381 0.02377 5.23750 R15 2.03164 -0.00002 0.00000 0.00091 0.00092 2.03256 R16 2.03110 -0.00001 0.00000 -0.00031 -0.00029 2.03081 R17 3.84149 -0.00038 0.00000 -0.02352 -0.02333 3.81816 R18 5.01325 0.00051 0.00000 0.02646 0.02645 5.03970 R19 4.59713 0.00044 0.00000 0.02705 0.02708 4.62421 R20 5.87123 0.00111 0.00000 0.10537 0.10502 5.97624 R21 4.56936 -0.00061 0.00000 -0.03465 -0.03462 4.53474 R22 4.60205 0.00034 0.00000 0.02485 0.02501 4.62707 R23 5.89822 0.00107 0.00000 0.09291 0.09264 5.99086 R24 5.87319 0.00104 0.00000 0.09750 0.09710 5.97029 R25 4.61456 0.00026 0.00000 0.01675 0.01684 4.63140 R26 4.56138 -0.00061 0.00000 -0.03184 -0.03181 4.52957 R27 5.19810 0.00044 0.00000 0.02976 0.02972 5.22783 R28 5.16263 0.00061 0.00000 0.03956 0.03949 5.20213 R29 4.56489 -0.00063 0.00000 -0.03197 -0.03194 4.53296 R30 2.61905 0.00010 0.00000 0.00474 0.00497 2.62402 R31 2.03133 -0.00006 0.00000 0.00115 0.00122 2.03255 R32 2.03105 -0.00003 0.00000 -0.00015 -0.00012 2.03093 R33 2.61746 0.00025 0.00000 0.00460 0.00481 2.62228 R34 2.03125 -0.00036 0.00000 0.00173 0.00270 2.03394 R35 2.03122 0.00003 0.00000 0.00096 0.00095 2.03216 R36 2.02964 0.00016 0.00000 0.00061 0.00053 2.03018 A1 2.09297 -0.00002 0.00000 -0.00743 -0.00795 2.08503 A2 2.07573 -0.00012 0.00000 -0.00325 -0.00338 2.07235 A3 1.63189 0.00012 0.00000 0.00918 0.00925 1.64115 A4 2.19657 0.00031 0.00000 0.01677 0.01650 2.21307 A5 1.99941 -0.00018 0.00000 -0.00978 -0.01003 1.98938 A6 2.26143 0.00036 0.00000 0.02112 0.02116 2.28258 A7 2.35773 0.00020 0.00000 0.01100 0.01113 2.36885 A8 1.47006 0.00039 0.00000 0.02919 0.02920 1.49926 A9 1.10629 0.00018 0.00000 0.01654 0.01656 1.12286 A10 1.46104 -0.00014 0.00000 -0.00930 -0.00915 1.45189 A11 0.86385 -0.00005 0.00000 -0.00624 -0.00633 0.85752 A12 0.74824 -0.00030 0.00000 -0.02144 -0.02151 0.72673 A13 0.89012 -0.00020 0.00000 -0.01895 -0.01878 0.87133 A14 2.09354 0.00004 0.00000 0.00280 0.00220 2.09574 A15 2.06250 -0.00006 0.00000 0.00046 0.00069 2.06319 A16 1.69423 -0.00023 0.00000 -0.01267 -0.01273 1.68150 A17 1.07874 -0.00038 0.00000 -0.02263 -0.02259 1.05615 A18 1.88588 -0.00030 0.00000 -0.01548 -0.01551 1.87037 A19 2.06283 -0.00004 0.00000 0.00089 0.00115 2.06398 A20 1.70015 -0.00026 0.00000 -0.01496 -0.01501 1.68515 A21 1.88640 -0.00029 0.00000 -0.01663 -0.01665 1.86975 A22 2.07043 0.00037 0.00000 0.03977 0.03986 2.11029 A23 1.43333 0.00047 0.00000 0.04625 0.04628 1.47962 A24 1.44460 0.00049 0.00000 0.04395 0.04398 1.48857 A25 0.93827 -0.00002 0.00000 -0.00241 -0.00252 0.93575 A26 1.03595 0.00002 0.00000 -0.00029 -0.00038 1.03557 A27 0.78201 -0.00009 0.00000 -0.00744 -0.00739 0.77462 A28 0.78001 -0.00015 0.00000 -0.00690 -0.00686 0.77315 A29 1.03445 -0.00001 0.00000 0.00017 0.00005 1.03450 A30 0.94413 0.00006 0.00000 0.00428 0.00418 0.94831 A31 2.09038 -0.00003 0.00000 -0.00661 -0.00707 2.08330 A32 2.07598 -0.00012 0.00000 -0.00386 -0.00396 2.07202 A33 2.20180 0.00030 0.00000 0.01602 0.01582 2.21762 A34 1.61933 0.00019 0.00000 0.01293 0.01295 1.63229 A35 1.99740 -0.00017 0.00000 -0.00876 -0.00894 1.98846 A36 2.26593 0.00028 0.00000 0.01785 0.01786 2.28380 A37 1.48557 0.00034 0.00000 0.02359 0.02361 1.50918 A38 2.37013 0.00012 0.00000 0.00606 0.00620 2.37633 A39 1.47536 0.00031 0.00000 0.01568 0.01582 1.49118 A40 1.44770 -0.00009 0.00000 -0.00582 -0.00570 1.44200 A41 1.11969 0.00017 0.00000 0.01341 0.01347 1.13317 A42 2.14779 -0.00009 0.00000 -0.00282 -0.00293 2.14486 A43 0.74288 -0.00030 0.00000 -0.01995 -0.02000 0.72288 A44 0.86242 -0.00009 0.00000 -0.00589 -0.00599 0.85643 A45 0.86051 -0.00003 0.00000 -0.00056 -0.00062 0.85989 A46 0.88552 -0.00022 0.00000 -0.01778 -0.01764 0.86787 A47 0.76436 -0.00005 0.00000 -0.00193 -0.00209 0.76227 A48 1.15022 -0.00024 0.00000 -0.01476 -0.01485 1.13537 A49 0.79085 -0.00009 0.00000 -0.01149 -0.01136 0.77949 A50 0.86028 -0.00007 0.00000 -0.00465 -0.00472 0.85556 A51 0.86036 -0.00003 0.00000 -0.00062 -0.00067 0.85968 A52 2.25465 0.00041 0.00000 0.02412 0.02418 2.27883 A53 0.73779 -0.00028 0.00000 -0.01780 -0.01785 0.71994 A54 0.88087 -0.00019 0.00000 -0.01539 -0.01527 0.86560 A55 1.14633 -0.00021 0.00000 -0.01321 -0.01329 1.13305 A56 1.61875 0.00018 0.00000 0.01309 0.01316 1.63191 A57 2.35757 0.00024 0.00000 0.01308 0.01321 2.37078 A58 1.12773 0.00015 0.00000 0.01062 0.01064 1.13837 A59 0.76280 -0.00002 0.00000 -0.00098 -0.00111 0.76169 A60 2.19635 0.00033 0.00000 0.01870 0.01855 2.21490 A61 1.47735 0.00043 0.00000 0.02837 0.02838 1.50573 A62 1.45413 -0.00010 0.00000 -0.00842 -0.00834 1.44579 A63 1.46448 0.00041 0.00000 0.02168 0.02187 1.48635 A64 2.15366 -0.00008 0.00000 -0.00498 -0.00510 2.14856 A65 2.09138 -0.00005 0.00000 -0.00747 -0.00819 2.08319 A66 2.07649 -0.00014 0.00000 -0.00376 -0.00384 2.07265 A67 2.00029 -0.00019 0.00000 -0.01044 -0.01062 1.98966 A68 0.94031 -0.00005 0.00000 -0.00344 -0.00351 0.93680 A69 1.03797 -0.00003 0.00000 -0.00157 -0.00165 1.03632 A70 1.70310 -0.00027 0.00000 -0.01643 -0.01644 1.68666 A71 0.78111 -0.00014 0.00000 -0.00752 -0.00747 0.77364 A72 0.78331 -0.00013 0.00000 -0.00811 -0.00804 0.77526 A73 2.05449 0.00042 0.00000 0.04663 0.04673 2.10122 A74 1.03916 -0.00003 0.00000 -0.00170 -0.00178 1.03738 A75 1.69926 -0.00030 0.00000 -0.01583 -0.01589 1.68337 A76 0.94808 0.00002 0.00000 0.00258 0.00246 0.95054 A77 1.89329 -0.00038 0.00000 -0.01971 -0.01973 1.87356 A78 1.43077 0.00054 0.00000 0.04982 0.04989 1.48066 A79 1.89153 -0.00033 0.00000 -0.01897 -0.01897 1.87255 A80 1.41871 0.00055 0.00000 0.05285 0.05285 1.47155 A81 2.09396 0.00003 0.00000 0.00216 0.00141 2.09537 A82 2.06208 -0.00004 0.00000 0.00106 0.00137 2.06344 A83 2.06044 -0.00006 0.00000 0.00173 0.00203 2.06247 A84 0.74240 -0.00027 0.00000 -0.01860 -0.01865 0.72374 A85 1.69905 -0.00019 0.00000 -0.00732 -0.00740 1.69165 A86 0.86273 -0.00006 0.00000 -0.00555 -0.00563 0.85710 A87 0.86087 0.00000 0.00000 -0.00048 -0.00054 0.86032 A88 2.26136 0.00033 0.00000 0.02047 0.02049 2.28185 A89 0.88560 -0.00018 0.00000 -0.01678 -0.01664 0.86896 A90 0.76403 -0.00001 0.00000 -0.00188 -0.00207 0.76197 A91 2.19113 0.00036 0.00000 0.02011 0.01988 2.21101 A92 1.47148 0.00036 0.00000 0.02768 0.02765 1.49913 A93 1.46288 -0.00016 0.00000 -0.00957 -0.00943 1.45345 A94 1.15000 -0.00019 0.00000 -0.01377 -0.01387 1.13612 A95 1.62885 0.00016 0.00000 0.01136 0.01148 1.64033 A96 2.35493 0.00018 0.00000 0.01150 0.01157 2.36650 A97 1.11239 0.00014 0.00000 0.01429 0.01438 1.12677 A98 1.47995 0.00030 0.00000 0.01583 0.01604 1.49599 A99 2.15438 -0.00011 0.00000 -0.00436 -0.00453 2.14985 A100 2.09355 -0.00001 0.00000 -0.00761 -0.00820 2.08535 A101 2.07670 -0.00011 0.00000 -0.00378 -0.00383 2.07286 A102 1.99902 -0.00020 0.00000 -0.00982 -0.01015 1.98887 A103 0.79529 -0.00012 0.00000 -0.01371 -0.01346 0.78183 D1 -3.11130 -0.00002 0.00000 -0.00120 -0.00097 -3.11227 D2 -0.35387 -0.00021 0.00000 0.01085 0.01101 -0.34286 D3 -2.30696 -0.00058 0.00000 -0.03112 -0.03103 -2.33798 D4 -1.44277 -0.00060 0.00000 -0.03526 -0.03516 -1.47793 D5 -1.94906 -0.00061 0.00000 -0.03292 -0.03280 -1.98186 D6 0.55404 0.00071 0.00000 0.04474 0.04476 0.59880 D7 -2.97172 0.00052 0.00000 0.05679 0.05675 -2.91497 D8 1.35838 0.00016 0.00000 0.01482 0.01471 1.37309 D9 2.22256 0.00013 0.00000 0.01067 0.01057 2.23314 D10 1.71627 0.00012 0.00000 0.01301 0.01294 1.72921 D11 -0.51725 0.00041 0.00000 0.01923 0.01934 -0.49791 D12 2.24018 0.00022 0.00000 0.03128 0.03133 2.27151 D13 0.28710 -0.00015 0.00000 -0.01069 -0.01071 0.27638 D14 1.15128 -0.00017 0.00000 -0.01484 -0.01485 1.13643 D15 0.64499 -0.00018 0.00000 -0.01250 -0.01248 0.63251 D16 -1.26430 0.00078 0.00000 0.04844 0.04866 -1.21564 D17 1.49313 0.00060 0.00000 0.06049 0.06065 1.55377 D18 -0.45996 0.00023 0.00000 0.01851 0.01861 -0.44135 D19 0.40423 0.00021 0.00000 0.01437 0.01447 0.41870 D20 -0.10206 0.00020 0.00000 0.01671 0.01684 -0.08523 D21 2.56918 0.00007 0.00000 -0.00401 -0.00385 2.56532 D22 3.03372 0.00002 0.00000 -0.00671 -0.00651 3.02721 D23 2.15848 0.00031 0.00000 0.00937 0.00951 2.16799 D24 3.06932 0.00009 0.00000 0.00924 0.00914 3.07846 D25 -2.74932 0.00005 0.00000 0.00654 0.00649 -2.74284 D26 2.65863 0.00033 0.00000 0.02262 0.02250 2.68113 D27 -1.93823 0.00030 0.00000 0.01079 0.01169 -1.92654 D28 -2.58083 0.00005 0.00000 -0.00459 -0.00421 -2.58504 D29 0.27102 -0.00021 0.00000 -0.01064 -0.01053 0.26049 D30 2.71929 0.00019 0.00000 0.00447 0.00442 2.72372 D31 -1.83664 0.00003 0.00000 0.00185 0.00171 -1.83492 D32 2.03269 0.00025 0.00000 0.01293 0.01330 2.04599 D33 2.62502 0.00027 0.00000 0.01779 0.01801 2.64303 D34 3.10947 -0.00002 0.00000 -0.00023 -0.00046 3.10901 D35 -0.56553 -0.00072 0.00000 -0.04242 -0.04245 -0.60798 D36 1.23767 -0.00073 0.00000 -0.04235 -0.04252 1.19515 D37 0.51381 -0.00038 0.00000 -0.01806 -0.01823 0.49558 D38 0.35211 0.00017 0.00000 -0.01219 -0.01235 0.33976 D39 2.96030 -0.00053 0.00000 -0.05438 -0.05435 2.90595 D40 -1.51969 -0.00054 0.00000 -0.05431 -0.05441 -1.57410 D41 -2.24355 -0.00019 0.00000 -0.03002 -0.03012 -2.27367 D42 2.29771 0.00054 0.00000 0.03082 0.03073 2.32844 D43 -1.37729 -0.00016 0.00000 -0.01137 -0.01126 -1.38855 D44 0.42591 -0.00017 0.00000 -0.01130 -0.01133 0.41458 D45 -0.29795 0.00018 0.00000 0.01299 0.01297 -0.28498 D46 1.93437 0.00056 0.00000 0.03382 0.03369 1.96806 D47 -1.74063 -0.00014 0.00000 -0.00837 -0.00830 -1.74893 D48 0.06256 -0.00016 0.00000 -0.00830 -0.00836 0.05420 D49 -0.66129 0.00019 0.00000 0.01599 0.01593 -0.64536 D50 -2.66925 -0.00032 0.00000 -0.01984 -0.01971 -2.68896 D51 -1.64273 -0.00030 0.00000 -0.01866 -0.01866 -1.66138 D52 -2.13392 -0.00034 0.00000 -0.01364 -0.01378 -2.14770 D53 -3.09629 -0.00004 0.00000 -0.00353 -0.00345 -3.09974 D54 -2.06977 -0.00003 0.00000 -0.00235 -0.00240 -2.07217 D55 -2.56097 -0.00007 0.00000 0.00267 0.00248 -2.55849 D56 2.72063 -0.00003 0.00000 -0.00057 -0.00050 2.72013 D57 -2.53603 -0.00001 0.00000 0.00061 0.00055 -2.53548 D58 -3.02722 -0.00005 0.00000 0.00563 0.00543 -3.02179 D59 2.43785 -0.00014 0.00000 -0.00854 -0.00854 2.42931 D60 -2.43639 0.00014 0.00000 0.00911 0.00906 -2.42733 D61 -3.12828 -0.00001 0.00000 -0.00249 -0.00252 -3.13080 D62 3.12814 0.00004 0.00000 0.00318 0.00324 3.13138 D63 -1.74610 0.00031 0.00000 0.02083 0.02084 -1.72526 D64 -2.43799 0.00016 0.00000 0.00923 0.00926 -2.42873 D65 1.72368 -0.00026 0.00000 -0.01616 -0.01611 1.70757 D66 3.13263 0.00001 0.00000 0.00149 0.00149 3.13411 D67 2.44074 -0.00013 0.00000 -0.01011 -0.01009 2.43064 D68 2.66339 0.00031 0.00000 0.02073 0.02058 2.68397 D69 1.63657 0.00030 0.00000 0.02044 0.02049 1.65706 D70 2.16167 0.00031 0.00000 0.00843 0.00858 2.17025 D71 3.07150 0.00007 0.00000 0.00851 0.00837 3.07987 D72 2.04468 0.00006 0.00000 0.00822 0.00829 2.05296 D73 2.56977 0.00007 0.00000 -0.00379 -0.00363 2.56614 D74 -2.74714 0.00002 0.00000 0.00574 0.00564 -2.74150 D75 2.50923 0.00001 0.00000 0.00544 0.00555 2.51478 D76 3.03432 0.00002 0.00000 -0.00656 -0.00636 3.02796 D77 1.91385 -0.00024 0.00000 -0.00623 -0.00704 1.90681 D78 -2.56222 -0.00007 0.00000 0.00256 0.00237 -2.55986 D79 -3.02911 -0.00003 0.00000 0.00607 0.00584 -3.02327 D80 -2.13238 -0.00038 0.00000 -0.01497 -0.01509 -2.14748 D81 -3.09686 -0.00002 0.00000 -0.00325 -0.00315 -3.10001 D82 2.71944 0.00002 0.00000 0.00027 0.00032 2.71976 D83 -2.66702 -0.00033 0.00000 -0.02078 -0.02061 -2.68763 D84 -2.06926 -0.00004 0.00000 -0.00282 -0.00288 -2.07214 D85 -2.53614 0.00000 0.00000 0.00069 0.00059 -2.53555 D86 -1.63942 -0.00034 0.00000 -0.02035 -0.02034 -1.65976 D87 -0.27070 0.00021 0.00000 0.01058 0.01047 -0.26024 D88 -2.70938 -0.00019 0.00000 -0.00580 -0.00571 -2.71509 D89 1.84094 -0.00006 0.00000 -0.00387 -0.00368 1.83727 D90 -2.05315 -0.00023 0.00000 -0.00968 -0.01000 -2.06315 D91 -2.64988 -0.00020 0.00000 -0.01296 -0.01308 -2.66295 D92 -1.79418 -0.00013 0.00000 -0.00731 -0.00737 -1.80155 D93 2.03826 -0.00001 0.00000 -0.00429 -0.00428 2.03397 D94 -2.05677 -0.00018 0.00000 -0.00815 -0.00843 -2.06520 D95 -2.65241 -0.00019 0.00000 -0.01206 -0.01218 -2.66460 D96 -1.79658 -0.00009 0.00000 -0.00590 -0.00597 -1.80255 D97 -0.27717 0.00025 0.00000 0.01352 0.01341 -0.26376 D98 -2.70106 -0.00024 0.00000 -0.00916 -0.00920 -2.71026 D99 1.83350 -0.00003 0.00000 -0.00001 0.00010 1.83360 D100 2.03459 0.00024 0.00000 0.01294 0.01331 2.04789 D101 2.63005 0.00023 0.00000 0.01612 0.01624 2.64629 D102 1.77461 0.00014 0.00000 0.01097 0.01109 1.78571 D103 0.27750 -0.00026 0.00000 -0.01351 -0.01341 0.26409 D104 2.71832 0.00020 0.00000 0.00500 0.00500 2.72332 D105 -1.83153 -0.00001 0.00000 0.00016 -0.00002 -1.83155 D106 -2.03806 0.00003 0.00000 0.00372 0.00372 -2.03434 D107 -0.87452 -0.00008 0.00000 -0.00825 -0.00831 -0.88283 D108 -0.29031 0.00014 0.00000 0.00973 0.00971 -0.28060 D109 -0.65451 0.00018 0.00000 0.01343 0.01332 -0.64119 D110 0.52814 -0.00050 0.00000 -0.02498 -0.02513 0.50300 D111 -2.22198 -0.00028 0.00000 -0.03923 -0.03933 -2.26131 D112 0.43031 -0.00020 0.00000 -0.01290 -0.01296 0.41735 D113 0.06612 -0.00016 0.00000 -0.00920 -0.00935 0.05676 D114 1.24876 -0.00083 0.00000 -0.04760 -0.04780 1.20096 D115 -1.50136 -0.00062 0.00000 -0.06185 -0.06200 -1.56336 D116 2.28641 0.00066 0.00000 0.03722 0.03711 2.32352 D117 1.92222 0.00070 0.00000 0.04092 0.04071 1.96293 D118 3.10486 0.00002 0.00000 0.00251 0.00226 3.10712 D119 0.35474 0.00024 0.00000 -0.01174 -0.01194 0.34281 D120 -1.37856 -0.00017 0.00000 -0.01140 -0.01128 -1.38984 D121 -1.74275 -0.00014 0.00000 -0.00770 -0.00768 -1.75043 D122 -0.56010 -0.00081 0.00000 -0.04611 -0.04613 -0.60624 D123 2.97296 -0.00059 0.00000 -0.06036 -0.06033 2.91263 D124 -0.46229 0.00025 0.00000 0.01916 0.01922 -0.44307 D125 0.27911 -0.00009 0.00000 -0.00718 -0.00721 0.27189 D126 -2.30755 -0.00055 0.00000 -0.03062 -0.03052 -2.33806 D127 1.35546 0.00019 0.00000 0.01717 0.01709 1.37255 D128 -0.10400 0.00022 0.00000 0.01710 0.01721 -0.08679 D129 0.63740 -0.00012 0.00000 -0.00924 -0.00923 0.62817 D130 -1.94926 -0.00058 0.00000 -0.03268 -0.03253 -1.98178 D131 1.71375 0.00016 0.00000 0.01511 0.01508 1.72883 D132 -1.27234 0.00084 0.00000 0.05196 0.05217 -1.22017 D133 -0.53094 0.00050 0.00000 0.02562 0.02574 -0.50521 D134 -3.11760 0.00004 0.00000 0.00218 0.00243 -3.11516 D135 0.54540 0.00078 0.00000 0.04997 0.05005 0.59545 D136 1.47814 0.00063 0.00000 0.06605 0.06622 1.54435 D137 2.21954 0.00029 0.00000 0.03971 0.03978 2.25932 D138 -0.36712 -0.00017 0.00000 0.01627 0.01648 -0.35064 D139 -2.98730 0.00057 0.00000 0.06406 0.06409 -2.92321 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.092649 0.001800 NO RMS Displacement 0.012935 0.001200 NO Predicted change in Energy=-1.479146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227347 1.773520 -3.070049 2 6 0 -0.227803 0.691392 -2.200683 3 6 0 -0.544802 -0.576990 -2.668516 4 1 0 0.046057 2.746800 -2.703074 5 1 0 0.337531 0.771403 -1.288551 6 1 0 -0.512237 -1.412216 -1.991595 7 1 0 -1.283975 -0.671973 -3.442784 8 1 0 -0.944602 1.793951 -3.869853 9 6 0 1.061117 -0.990519 -3.822796 10 6 0 1.065019 0.098180 -4.684685 11 6 0 1.390187 1.360378 -4.208560 12 1 0 0.776394 -1.958019 -4.196631 13 1 0 0.492731 0.029873 -5.593682 14 1 0 1.366526 2.201098 -4.878682 15 1 0 2.123242 1.445407 -3.427811 16 1 0 1.785074 -1.024257 -3.029210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388092 0.000000 3 C 2.405598 1.388578 0.000000 4 H 1.075497 2.133564 3.376076 0.000000 5 H 2.120628 1.076099 2.121551 2.447044 0.000000 6 H 3.375372 2.133023 1.075586 4.256208 2.446338 7 H 2.689950 2.125342 1.074658 3.742214 3.058323 8 H 1.074503 2.124986 2.687826 1.802969 3.058200 9 C 3.141128 2.668594 2.020481 4.031337 3.170228 10 C 2.661582 2.862438 2.666892 3.461250 3.537823 11 C 2.020720 2.664020 3.141546 2.448538 3.159340 12 H 4.025055 3.465776 2.447026 4.989933 4.012391 13 H 3.150800 3.531178 3.162491 3.992096 4.371282 14 H 2.448347 3.463058 4.031845 2.602825 3.998987 15 H 2.400192 2.757135 3.432940 2.556084 2.866963 16 H 3.446602 2.771567 2.399681 4.165503 2.889580 6 7 8 9 10 6 H 0.000000 7 H 1.802634 0.000000 8 H 3.740895 2.525538 0.000000 9 C 2.450830 2.396944 3.431967 0.000000 10 C 3.467242 2.766447 2.752846 1.388573 0.000000 11 C 4.027583 3.444997 2.398738 2.404958 1.387650 12 H 2.611639 2.543094 4.140760 1.075582 2.132946 13 H 4.008068 2.876740 2.854730 2.121391 1.076316 14 H 4.992099 4.164312 2.554372 3.375587 2.133261 15 H 4.144209 4.011565 3.119062 2.686607 2.124756 16 H 2.550450 3.116763 4.012494 1.074723 2.125780 11 12 13 14 15 11 C 0.000000 12 H 3.374707 0.000000 13 H 2.119961 2.446207 0.000000 14 H 1.075375 4.255785 2.447236 0.000000 15 H 1.074323 3.740106 3.058317 1.802420 0.000000 16 H 2.689477 1.803390 3.059061 3.741476 2.524377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968461 -1.206953 0.262990 2 6 0 -1.402338 -0.009383 -0.288715 3 6 0 -0.983709 1.198577 0.253253 4 1 0 -1.276993 -2.136550 -0.181254 5 1 0 -1.757037 -0.016278 -1.304653 6 1 0 -1.302607 2.119531 -0.201756 7 1 0 -0.838132 1.264919 1.315936 8 1 0 -0.813803 -1.260486 1.324955 9 6 0 0.971951 1.208386 -0.254333 10 6 0 1.400959 0.005127 0.289961 11 6 0 0.982416 -1.196531 -0.263582 12 1 0 1.277440 2.132717 0.203010 13 1 0 1.746551 0.001983 1.309281 14 1 0 1.300573 -2.122943 0.180230 15 1 0 0.830194 -1.251296 -1.325655 16 1 0 0.828905 1.273068 -1.317528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971291 4.0614699 2.4931647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2125647569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619041675 A.U. after 11 cycles Convg = 0.6029D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001328105 0.000347325 0.000594219 2 6 -0.000921635 0.000256123 0.000817043 3 6 0.001120466 -0.000422309 0.000358421 4 1 -0.000138548 0.000085617 0.000506009 5 1 -0.001408320 0.000253955 0.000601702 6 1 -0.000063392 0.000076155 0.000377456 7 1 -0.000049084 -0.000171831 0.000466743 8 1 -0.000068267 0.000440987 0.000378970 9 6 -0.001603551 -0.000277968 -0.000240235 10 6 0.000855601 -0.000627627 -0.000797294 11 6 -0.001270184 0.000720428 -0.000653196 12 1 0.000286860 -0.000107706 -0.000398203 13 1 0.001738931 -0.000413533 -0.000650795 14 1 -0.000013996 -0.000028006 -0.000524515 15 1 0.000279656 0.000184155 -0.000389921 16 1 -0.000072644 -0.000315765 -0.000446402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738931 RMS 0.000654506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000457013 RMS 0.000130775 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03302 0.00326 0.00417 0.00575 0.00586 Eigenvalues --- 0.00754 0.00791 0.00877 0.00885 0.00954 Eigenvalues --- 0.00997 0.01087 0.01203 0.01237 0.01262 Eigenvalues --- 0.01536 0.01577 0.01896 0.01997 0.02684 Eigenvalues --- 0.03171 0.03279 0.03700 0.04325 0.04397 Eigenvalues --- 0.04795 0.04950 0.05443 0.12167 0.17244 Eigenvalues --- 0.17590 0.17975 0.18699 0.23061 0.23619 Eigenvalues --- 0.23741 0.25328 0.27188 0.28849 0.30377 Eigenvalues --- 0.30841 0.31657 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.29137 0.26777 -0.20295 0.17712 0.17413 R33 R30 R7 R8 R22 1 0.15201 -0.14851 -0.14619 -0.14435 -0.14220 RFO step: Lambda0=8.690245031D-09 Lambda=-4.87705834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851671 RMS(Int)= 0.00011061 Iteration 2 RMS(Cart)= 0.00005135 RMS(Int)= 0.00007639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62311 0.00009 0.00000 0.00189 0.00196 2.62507 R2 2.03240 0.00007 0.00000 0.00034 0.00030 2.03270 R3 2.03052 0.00003 0.00000 -0.00009 -0.00005 2.03046 R4 5.02966 0.00030 0.00000 0.02175 0.02173 5.05139 R5 3.81861 -0.00011 0.00000 -0.00209 -0.00200 3.81661 R6 5.95415 0.00040 0.00000 0.07661 0.07633 6.03048 R7 4.62671 0.00015 0.00000 0.01674 0.01684 4.64355 R8 2.62403 0.00014 0.00000 0.00155 0.00160 2.62563 R9 2.03353 -0.00037 0.00000 -0.00024 0.00009 2.03362 R10 5.04291 0.00024 0.00000 0.01434 0.01436 5.05727 R11 5.40922 0.00042 0.00000 0.02800 0.02810 5.43732 R12 5.03427 0.00022 0.00000 0.01850 0.01846 5.05273 R13 5.21023 0.00020 0.00000 0.02525 0.02523 5.23546 R14 5.23750 0.00017 0.00000 0.01425 0.01421 5.25171 R15 2.03256 0.00006 0.00000 0.00034 0.00032 2.03288 R16 2.03081 -0.00004 0.00000 -0.00011 -0.00008 2.03073 R17 3.81816 -0.00011 0.00000 -0.00319 -0.00313 3.81503 R18 5.03970 0.00020 0.00000 0.01650 0.01652 5.05622 R19 4.62421 0.00014 0.00000 0.01689 0.01694 4.64115 R20 5.97624 0.00029 0.00000 0.06623 0.06611 6.04235 R21 4.53474 -0.00023 0.00000 -0.01294 -0.01293 4.52181 R22 4.62707 0.00012 0.00000 0.01766 0.01778 4.64485 R23 5.99086 0.00032 0.00000 0.05576 0.05569 6.04655 R24 5.97029 0.00032 0.00000 0.06499 0.06477 6.03506 R25 4.63140 0.00009 0.00000 0.01169 0.01176 4.64316 R26 4.52957 -0.00022 0.00000 -0.00954 -0.00952 4.52005 R27 5.22783 0.00017 0.00000 0.02050 0.02045 5.24828 R28 5.20213 0.00026 0.00000 0.03014 0.03007 5.23220 R29 4.53296 -0.00020 0.00000 -0.01156 -0.01153 4.52142 R30 2.62402 0.00011 0.00000 0.00142 0.00146 2.62548 R31 2.03255 0.00003 0.00000 0.00049 0.00048 2.03304 R32 2.03093 -0.00008 0.00000 -0.00015 -0.00012 2.03081 R33 2.62228 0.00024 0.00000 0.00223 0.00229 2.62457 R34 2.03394 -0.00046 0.00000 -0.00034 0.00010 2.03405 R35 2.03216 0.00012 0.00000 0.00033 0.00029 2.03245 R36 2.03018 0.00003 0.00000 0.00017 0.00018 2.03036 A1 2.08503 -0.00002 0.00000 -0.00507 -0.00514 2.07989 A2 2.07235 -0.00003 0.00000 0.00069 0.00069 2.07305 A3 1.64115 -0.00001 0.00000 0.00082 0.00087 1.64202 A4 2.21307 0.00013 0.00000 0.00707 0.00690 2.21998 A5 1.98938 -0.00004 0.00000 -0.00443 -0.00449 1.98489 A6 2.28258 0.00011 0.00000 0.00823 0.00823 2.29081 A7 2.36885 0.00005 0.00000 0.00428 0.00426 2.37311 A8 1.49926 0.00010 0.00000 0.01718 0.01719 1.51646 A9 1.12286 0.00012 0.00000 0.01346 0.01343 1.13629 A10 1.45189 -0.00009 0.00000 -0.01013 -0.01005 1.44184 A11 0.85752 0.00003 0.00000 -0.00461 -0.00462 0.85290 A12 0.72673 -0.00013 0.00000 -0.01508 -0.01506 0.71167 A13 0.87133 -0.00006 0.00000 -0.01395 -0.01382 0.85751 A14 2.09574 0.00003 0.00000 0.00550 0.00534 2.10108 A15 2.06319 -0.00001 0.00000 0.00020 0.00019 2.06338 A16 1.68150 -0.00005 0.00000 -0.00330 -0.00335 1.67816 A17 1.05615 -0.00014 0.00000 -0.01321 -0.01319 1.04296 A18 1.87037 -0.00008 0.00000 -0.00451 -0.00454 1.86583 A19 2.06398 -0.00001 0.00000 0.00001 0.00002 2.06399 A20 1.68515 -0.00006 0.00000 -0.00523 -0.00525 1.67989 A21 1.86975 -0.00006 0.00000 -0.00466 -0.00466 1.86509 A22 2.11029 0.00018 0.00000 0.02643 0.02649 2.13678 A23 1.47962 0.00021 0.00000 0.03101 0.03100 1.51062 A24 1.48857 0.00023 0.00000 0.02728 0.02730 1.51587 A25 0.93575 0.00003 0.00000 -0.00097 -0.00101 0.93474 A26 1.03557 0.00005 0.00000 0.00123 0.00120 1.03677 A27 0.77462 -0.00001 0.00000 -0.00359 -0.00355 0.77108 A28 0.77315 -0.00005 0.00000 -0.00296 -0.00294 0.77021 A29 1.03450 0.00002 0.00000 0.00168 0.00164 1.03614 A30 0.94831 0.00006 0.00000 0.00552 0.00548 0.95380 A31 2.08330 -0.00002 0.00000 -0.00446 -0.00452 2.07879 A32 2.07202 -0.00003 0.00000 0.00082 0.00083 2.07285 A33 2.21762 0.00010 0.00000 0.00550 0.00544 2.22306 A34 1.63229 0.00002 0.00000 0.00496 0.00496 1.63725 A35 1.98846 -0.00004 0.00000 -0.00372 -0.00375 1.98471 A36 2.28380 0.00008 0.00000 0.00582 0.00583 2.28963 A37 1.50918 0.00009 0.00000 0.01151 0.01151 1.52068 A38 2.37633 0.00001 0.00000 -0.00043 -0.00039 2.37594 A39 1.49118 0.00008 0.00000 0.00374 0.00379 1.49497 A40 1.44200 -0.00005 0.00000 -0.00528 -0.00524 1.43677 A41 1.13317 0.00012 0.00000 0.01011 0.01010 1.14327 A42 2.14486 -0.00005 0.00000 -0.00296 -0.00302 2.14184 A43 0.72288 -0.00014 0.00000 -0.01336 -0.01334 0.70954 A44 0.85643 -0.00001 0.00000 -0.00398 -0.00400 0.85243 A45 0.85989 -0.00001 0.00000 -0.00062 -0.00062 0.85927 A46 0.86787 -0.00008 0.00000 -0.01233 -0.01223 0.85564 A47 0.76227 -0.00001 0.00000 -0.00163 -0.00167 0.76061 A48 1.13537 -0.00014 0.00000 -0.01069 -0.01070 1.12467 A49 0.77949 0.00002 0.00000 -0.00640 -0.00635 0.77314 A50 0.85556 0.00000 0.00000 -0.00330 -0.00331 0.85225 A51 0.85968 0.00000 0.00000 -0.00052 -0.00052 0.85916 A52 2.27883 0.00012 0.00000 0.00932 0.00934 2.28817 A53 0.71994 -0.00012 0.00000 -0.01136 -0.01135 0.70859 A54 0.86560 -0.00007 0.00000 -0.01066 -0.01059 0.85501 A55 1.13305 -0.00011 0.00000 -0.00916 -0.00917 1.12388 A56 1.63191 0.00002 0.00000 0.00521 0.00524 1.63715 A57 2.37078 0.00006 0.00000 0.00354 0.00358 2.37436 A58 1.13837 0.00009 0.00000 0.00677 0.00674 1.14511 A59 0.76169 0.00000 0.00000 -0.00124 -0.00127 0.76042 A60 2.21490 0.00011 0.00000 0.00739 0.00733 2.22223 A61 1.50573 0.00012 0.00000 0.01395 0.01395 1.51969 A62 1.44579 -0.00005 0.00000 -0.00779 -0.00776 1.43803 A63 1.48635 0.00011 0.00000 0.00710 0.00717 1.49352 A64 2.14856 -0.00004 0.00000 -0.00542 -0.00549 2.14308 A65 2.08319 -0.00002 0.00000 -0.00459 -0.00472 2.07847 A66 2.07265 -0.00005 0.00000 0.00060 0.00063 2.07328 A67 1.98966 -0.00004 0.00000 -0.00458 -0.00460 1.98506 A68 0.93680 0.00000 0.00000 -0.00157 -0.00160 0.93521 A69 1.03632 0.00001 0.00000 0.00055 0.00052 1.03684 A70 1.68666 -0.00007 0.00000 -0.00621 -0.00623 1.68044 A71 0.77364 -0.00004 0.00000 -0.00331 -0.00329 0.77035 A72 0.77526 -0.00004 0.00000 -0.00396 -0.00392 0.77134 A73 2.10122 0.00022 0.00000 0.03269 0.03275 2.13397 A74 1.03738 0.00001 0.00000 0.00019 0.00017 1.03755 A75 1.68337 -0.00007 0.00000 -0.00457 -0.00463 1.67874 A76 0.95054 0.00004 0.00000 0.00420 0.00416 0.95470 A77 1.87356 -0.00010 0.00000 -0.00664 -0.00667 1.86689 A78 1.48066 0.00025 0.00000 0.03278 0.03282 1.51348 A79 1.87255 -0.00009 0.00000 -0.00638 -0.00639 1.86616 A80 1.47155 0.00026 0.00000 0.03659 0.03658 1.50813 A81 2.09537 0.00003 0.00000 0.00556 0.00534 2.10072 A82 2.06344 0.00000 0.00000 0.00058 0.00058 2.06402 A83 2.06247 -0.00002 0.00000 0.00087 0.00086 2.06332 A84 0.72374 -0.00013 0.00000 -0.01301 -0.01299 0.71075 A85 1.69165 -0.00008 0.00000 -0.00650 -0.00653 1.68512 A86 0.85710 0.00000 0.00000 -0.00433 -0.00433 0.85278 A87 0.86032 0.00000 0.00000 -0.00082 -0.00082 0.85950 A88 2.28185 0.00008 0.00000 0.00816 0.00815 2.28999 A89 0.86896 -0.00007 0.00000 -0.01226 -0.01216 0.85680 A90 0.76197 0.00001 0.00000 -0.00180 -0.00186 0.76011 A91 2.21101 0.00011 0.00000 0.00847 0.00832 2.21933 A92 1.49913 0.00010 0.00000 0.01675 0.01674 1.51588 A93 1.45345 -0.00009 0.00000 -0.01080 -0.01073 1.44272 A94 1.13612 -0.00011 0.00000 -0.01046 -0.01046 1.12566 A95 1.64033 0.00000 0.00000 0.00143 0.00151 1.64184 A96 2.36650 0.00004 0.00000 0.00540 0.00537 2.37187 A97 1.12677 0.00010 0.00000 0.01119 0.01119 1.13796 A98 1.49599 0.00006 0.00000 0.00314 0.00326 1.49925 A99 2.14985 -0.00005 0.00000 -0.00601 -0.00615 2.14370 A100 2.08535 0.00000 0.00000 -0.00526 -0.00535 2.08000 A101 2.07286 -0.00004 0.00000 0.00039 0.00046 2.07332 A102 1.98887 -0.00004 0.00000 -0.00407 -0.00417 1.98471 A103 0.78183 0.00000 0.00000 -0.00801 -0.00791 0.77392 D1 -3.11227 0.00003 0.00000 0.00280 0.00291 -3.10937 D2 -0.34286 0.00004 0.00000 0.01970 0.01977 -0.32309 D3 -2.33798 -0.00015 0.00000 -0.00924 -0.00921 -2.34720 D4 -1.47793 -0.00015 0.00000 -0.01323 -0.01323 -1.49116 D5 -1.98186 -0.00018 0.00000 -0.01021 -0.01018 -1.99203 D6 0.59880 0.00021 0.00000 0.02095 0.02100 0.61980 D7 -2.91497 0.00023 0.00000 0.03785 0.03787 -2.87711 D8 1.37309 0.00003 0.00000 0.00891 0.00888 1.38197 D9 2.23314 0.00004 0.00000 0.00492 0.00486 2.23800 D10 1.72921 0.00001 0.00000 0.00794 0.00792 1.73713 D11 -0.49791 0.00008 0.00000 0.00503 0.00509 -0.49282 D12 2.27151 0.00009 0.00000 0.02193 0.02195 2.29346 D13 0.27638 -0.00011 0.00000 -0.00702 -0.00703 0.26935 D14 1.13643 -0.00010 0.00000 -0.01100 -0.01105 1.12538 D15 0.63251 -0.00013 0.00000 -0.00798 -0.00799 0.62451 D16 -1.21564 0.00027 0.00000 0.02978 0.02986 -1.18578 D17 1.55377 0.00029 0.00000 0.04668 0.04673 1.60050 D18 -0.44135 0.00009 0.00000 0.01774 0.01774 -0.42361 D19 0.41870 0.00009 0.00000 0.01375 0.01373 0.43242 D20 -0.08523 0.00007 0.00000 0.01677 0.01678 -0.06845 D21 2.56532 -0.00001 0.00000 -0.00782 -0.00780 2.55752 D22 3.02721 -0.00004 0.00000 -0.01024 -0.01020 3.01700 D23 2.16799 0.00007 0.00000 -0.00216 -0.00217 2.16582 D24 3.07846 0.00007 0.00000 0.01086 0.01080 3.08926 D25 -2.74284 0.00003 0.00000 0.00845 0.00840 -2.73444 D26 2.68113 0.00014 0.00000 0.01652 0.01644 2.69757 D27 -1.92654 0.00024 0.00000 0.01267 0.01310 -1.91344 D28 -2.58504 0.00009 0.00000 -0.00386 -0.00368 -2.58872 D29 0.26049 -0.00004 0.00000 -0.00396 -0.00394 0.25655 D30 2.72372 -0.00002 0.00000 -0.00672 -0.00678 2.71694 D31 -1.83492 0.00001 0.00000 -0.00167 -0.00172 -1.83664 D32 2.04599 0.00019 0.00000 0.01249 0.01268 2.05867 D33 2.64303 0.00022 0.00000 0.01682 0.01697 2.66000 D34 3.10901 -0.00004 0.00000 -0.00336 -0.00346 3.10555 D35 -0.60798 -0.00022 0.00000 -0.01834 -0.01841 -0.62639 D36 1.19515 -0.00024 0.00000 -0.02120 -0.02126 1.17389 D37 0.49558 -0.00007 0.00000 -0.00390 -0.00399 0.49159 D38 0.33976 -0.00005 0.00000 -0.02031 -0.02037 0.31939 D39 2.90595 -0.00023 0.00000 -0.03529 -0.03531 2.87064 D40 -1.57410 -0.00025 0.00000 -0.03815 -0.03816 -1.61227 D41 -2.27367 -0.00008 0.00000 -0.02085 -0.02090 -2.29457 D42 2.32844 0.00015 0.00000 0.01108 0.01106 2.33950 D43 -1.38855 -0.00003 0.00000 -0.00390 -0.00389 -1.39243 D44 0.41458 -0.00005 0.00000 -0.00676 -0.00674 0.40784 D45 -0.28498 0.00012 0.00000 0.01054 0.01053 -0.27446 D46 1.96806 0.00016 0.00000 0.01385 0.01382 1.98188 D47 -1.74893 -0.00002 0.00000 -0.00114 -0.00113 -1.75006 D48 0.05420 -0.00004 0.00000 -0.00400 -0.00398 0.05022 D49 -0.64536 0.00013 0.00000 0.01330 0.01328 -0.63208 D50 -2.68896 -0.00013 0.00000 -0.01331 -0.01324 -2.70220 D51 -1.66138 -0.00012 0.00000 -0.01321 -0.01318 -1.67457 D52 -2.14770 -0.00010 0.00000 -0.00544 -0.00544 -2.15314 D53 -3.09974 -0.00003 0.00000 -0.00238 -0.00234 -3.10209 D54 -2.07217 -0.00003 0.00000 -0.00228 -0.00228 -2.07445 D55 -2.55849 0.00000 0.00000 0.00550 0.00546 -2.55303 D56 2.72013 0.00000 0.00000 0.00058 0.00061 2.72075 D57 -2.53548 0.00000 0.00000 0.00068 0.00067 -2.53480 D58 -3.02179 0.00003 0.00000 0.00846 0.00841 -3.01338 D59 2.42931 -0.00008 0.00000 -0.00707 -0.00707 2.42224 D60 -2.42733 0.00006 0.00000 0.00643 0.00639 -2.42093 D61 -3.13080 -0.00001 0.00000 -0.00428 -0.00432 -3.13512 D62 3.13138 0.00002 0.00000 0.00443 0.00445 3.13583 D63 -1.72526 0.00016 0.00000 0.01792 0.01792 -1.70734 D64 -2.42873 0.00010 0.00000 0.00721 0.00720 -2.42153 D65 1.70757 -0.00013 0.00000 -0.01063 -0.01060 1.69696 D66 3.13411 0.00001 0.00000 0.00286 0.00287 3.13698 D67 2.43064 -0.00006 0.00000 -0.00784 -0.00784 2.42280 D68 2.68397 0.00013 0.00000 0.01477 0.01469 2.69866 D69 1.65706 0.00011 0.00000 0.01481 0.01482 1.67188 D70 2.17025 0.00006 0.00000 -0.00353 -0.00354 2.16671 D71 3.07987 0.00005 0.00000 0.00995 0.00988 3.08975 D72 2.05296 0.00003 0.00000 0.01000 0.01001 2.06297 D73 2.56614 -0.00002 0.00000 -0.00835 -0.00834 2.55780 D74 -2.74150 0.00001 0.00000 0.00760 0.00755 -2.73395 D75 2.51478 -0.00001 0.00000 0.00765 0.00768 2.52246 D76 3.02796 -0.00006 0.00000 -0.01070 -0.01067 3.01729 D77 1.90681 -0.00020 0.00000 -0.00468 -0.00500 1.90181 D78 -2.55986 0.00002 0.00000 0.00628 0.00624 -2.55362 D79 -3.02327 0.00004 0.00000 0.00936 0.00929 -3.01398 D80 -2.14748 -0.00010 0.00000 -0.00560 -0.00559 -2.15307 D81 -3.10001 -0.00001 0.00000 -0.00215 -0.00210 -3.10211 D82 2.71976 0.00002 0.00000 0.00093 0.00096 2.72072 D83 -2.68763 -0.00013 0.00000 -0.01402 -0.01393 -2.70156 D84 -2.07214 -0.00001 0.00000 -0.00221 -0.00221 -2.07435 D85 -2.53555 0.00001 0.00000 0.00086 0.00084 -2.53470 D86 -1.65976 -0.00013 0.00000 -0.01409 -0.01404 -1.67380 D87 -0.26024 0.00004 0.00000 0.00386 0.00383 -0.25641 D88 -2.71509 0.00003 0.00000 0.00478 0.00483 -2.71026 D89 1.83727 -0.00002 0.00000 0.00024 0.00034 1.83761 D90 -2.06315 -0.00014 0.00000 -0.00574 -0.00585 -2.06901 D91 -2.66295 -0.00015 0.00000 -0.00914 -0.00922 -2.67217 D92 -1.80155 -0.00008 0.00000 -0.00503 -0.00504 -1.80659 D93 2.03397 0.00000 0.00000 -0.00590 -0.00587 2.02810 D94 -2.06520 -0.00012 0.00000 -0.00461 -0.00469 -2.06989 D95 -2.66460 -0.00015 0.00000 -0.00819 -0.00825 -2.67285 D96 -1.80255 -0.00007 0.00000 -0.00444 -0.00445 -1.80700 D97 -0.26376 0.00006 0.00000 0.00607 0.00603 -0.25773 D98 -2.71026 -0.00002 0.00000 0.00159 0.00162 -2.70864 D99 1.83360 -0.00003 0.00000 0.00281 0.00286 1.83647 D100 2.04789 0.00013 0.00000 0.01157 0.01174 2.05963 D101 2.64629 0.00016 0.00000 0.01476 0.01486 2.66115 D102 1.78571 0.00008 0.00000 0.01105 0.01112 1.79682 D103 0.26409 -0.00007 0.00000 -0.00622 -0.00618 0.25791 D104 2.72332 -0.00003 0.00000 -0.00679 -0.00683 2.71649 D105 -1.83155 -0.00001 0.00000 -0.00375 -0.00382 -1.83536 D106 -2.03434 0.00003 0.00000 0.00590 0.00586 -2.02848 D107 -0.88283 -0.00006 0.00000 -0.01225 -0.01227 -0.89510 D108 -0.28060 0.00010 0.00000 0.00776 0.00776 -0.27284 D109 -0.64119 0.00012 0.00000 0.01071 0.01068 -0.63050 D110 0.50300 -0.00012 0.00000 -0.00863 -0.00873 0.49428 D111 -2.26131 -0.00014 0.00000 -0.02929 -0.02935 -2.29066 D112 0.41735 -0.00007 0.00000 -0.00828 -0.00825 0.40910 D113 0.05676 -0.00005 0.00000 -0.00533 -0.00533 0.05144 D114 1.20096 -0.00028 0.00000 -0.02466 -0.02474 1.17621 D115 -1.56336 -0.00030 0.00000 -0.04532 -0.04536 -1.60872 D116 2.32352 0.00019 0.00000 0.01467 0.01465 2.33817 D117 1.96293 0.00021 0.00000 0.01761 0.01757 1.98050 D118 3.10712 -0.00002 0.00000 -0.00172 -0.00184 3.10528 D119 0.34281 -0.00004 0.00000 -0.02238 -0.02246 0.32035 D120 -1.38984 -0.00003 0.00000 -0.00299 -0.00297 -1.39281 D121 -1.75043 -0.00001 0.00000 -0.00004 -0.00004 -1.75047 D122 -0.60624 -0.00024 0.00000 -0.01938 -0.01946 -0.62569 D123 2.91263 -0.00027 0.00000 -0.04004 -0.04007 2.87256 D124 -0.44307 0.00012 0.00000 0.01856 0.01855 -0.42452 D125 0.27189 -0.00007 0.00000 -0.00415 -0.00418 0.26771 D126 -2.33806 -0.00013 0.00000 -0.00873 -0.00870 -2.34676 D127 1.37255 0.00004 0.00000 0.00956 0.00956 1.38211 D128 -0.08679 0.00011 0.00000 0.01748 0.01746 -0.06933 D129 0.62817 -0.00009 0.00000 -0.00523 -0.00526 0.62291 D130 -1.98178 -0.00014 0.00000 -0.00981 -0.00978 -1.99156 D131 1.72883 0.00003 0.00000 0.00848 0.00848 1.73731 D132 -1.22017 0.00031 0.00000 0.03237 0.03246 -1.18771 D133 -0.50521 0.00012 0.00000 0.00967 0.00973 -0.49548 D134 -3.11516 0.00007 0.00000 0.00509 0.00521 -3.10995 D135 0.59545 0.00024 0.00000 0.02338 0.02347 0.61892 D136 1.54435 0.00034 0.00000 0.05296 0.05301 1.59736 D137 2.25932 0.00014 0.00000 0.03025 0.03028 2.28960 D138 -0.35064 0.00009 0.00000 0.02567 0.02576 -0.32488 D139 -2.92321 0.00026 0.00000 0.04396 0.04402 -2.87919 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.065849 0.001800 NO RMS Displacement 0.008523 0.001200 NO Predicted change in Energy=-2.605194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220680 1.777206 -3.061967 2 6 0 -0.231942 0.692149 -2.194674 3 6 0 -0.541268 -0.578798 -2.663193 4 1 0 0.050650 2.747244 -2.684545 5 1 0 0.308218 0.775952 -1.267695 6 1 0 -0.511223 -1.409764 -1.980669 7 1 0 -1.283031 -0.679376 -3.434214 8 1 0 -0.939869 1.809316 -3.859608 9 6 0 1.055449 -0.993093 -3.827028 10 6 0 1.069640 0.095341 -4.690391 11 6 0 1.383393 1.362801 -4.217066 12 1 0 0.776752 -1.959653 -4.208492 13 1 0 0.527576 0.017873 -5.617073 14 1 0 1.360013 2.196641 -4.895981 15 1 0 2.120772 1.457650 -3.441401 16 1 0 1.778663 -1.033460 -3.033164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389127 0.000000 3 C 2.410924 1.389423 0.000000 4 H 1.075658 2.131490 3.378369 0.000000 5 H 2.121710 1.076144 2.122354 2.441269 0.000000 6 H 3.377928 2.131158 1.075754 4.253452 2.440731 7 H 2.702213 2.126576 1.074617 3.752656 3.056772 8 H 1.074474 2.126318 2.700625 1.800447 3.056726 9 C 3.144579 2.676191 2.018827 4.037946 3.199697 10 C 2.673081 2.877308 2.675634 3.477693 3.571812 11 C 2.019662 2.673790 3.144622 2.457948 3.193616 12 H 4.034043 3.479221 2.455990 5.000451 4.043680 13 H 3.191193 3.569921 3.197476 4.034433 4.420395 14 H 2.457259 3.477769 4.037731 2.628316 4.035974 15 H 2.393424 2.770484 3.440811 2.553681 2.911196 16 H 3.449354 2.779086 2.392838 4.171484 2.924561 6 7 8 9 10 6 H 0.000000 7 H 1.800541 0.000000 8 H 3.751883 2.548000 0.000000 9 C 2.457055 2.391906 3.440327 0.000000 10 C 3.479520 2.777270 2.768761 1.389346 0.000000 11 C 4.034620 3.448646 2.392634 2.410375 1.388860 12 H 2.631435 2.545845 4.156156 1.075837 2.130964 13 H 4.042361 2.920502 2.907120 2.122490 1.076371 14 H 5.000672 4.170602 2.552165 3.377843 2.131208 15 H 4.157306 4.019055 3.109033 2.699955 2.126203 16 H 2.548122 3.108084 4.019303 1.074657 2.126807 11 12 13 14 15 11 C 0.000000 12 H 3.377393 0.000000 13 H 2.121621 2.440655 0.000000 14 H 1.075529 4.252954 2.441303 0.000000 15 H 1.074421 3.751370 3.056923 1.800185 0.000000 16 H 2.701838 1.800848 3.057304 3.752187 2.547415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974788 -1.205686 0.259631 2 6 0 -1.411467 -0.002165 -0.279371 3 6 0 -0.977596 1.205230 0.253969 4 1 0 -1.299319 -2.128710 -0.187298 5 1 0 -1.800984 -0.005371 -1.282542 6 1 0 -1.302148 2.124721 -0.200396 7 1 0 -0.827027 1.277291 1.315542 8 1 0 -0.818119 -1.270689 1.320633 9 6 0 0.976183 1.206346 -0.254367 10 6 0 1.410965 -0.000225 0.279892 11 6 0 0.976903 -1.204023 -0.259919 12 1 0 1.298517 2.126301 0.200837 13 1 0 1.797749 -0.002909 1.284364 14 1 0 1.302208 -2.126629 0.187000 15 1 0 0.821318 -1.269139 -1.321019 16 1 0 0.826601 1.278266 -1.316130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937292 4.0379572 2.4754494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8407106763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619310381 A.U. after 11 cycles Convg = 0.5223D-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 -0.000438252 -0.000052108 -0.000081879 2 6 0.000018456 0.000163734 0.000329825 3 6 -0.000301835 -0.000049523 -0.000363951 4 1 0.000360170 0.000070773 0.000234814 5 1 -0.000229371 -0.000022653 -0.000138323 6 1 0.000226369 -0.000052730 0.000212920 7 1 0.000204802 0.000005857 0.000095817 8 1 0.000097547 0.000031574 0.000091845 9 6 0.000131812 -0.000195982 0.000335141 10 6 -0.000029247 -0.000091791 -0.000467406 11 6 0.000397847 0.000073339 0.000160982 12 1 -0.000163622 -0.000029617 -0.000149784 13 1 0.000376785 -0.000056866 0.000253044 14 1 -0.000351341 0.000161505 -0.000324542 15 1 -0.000074477 -0.000005315 -0.000051746 16 1 -0.000225642 0.000049802 -0.000136756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467406 RMS 0.000212866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227096 RMS 0.000044541 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03294 0.00326 0.00402 0.00556 0.00589 Eigenvalues --- 0.00752 0.00789 0.00872 0.00884 0.00942 Eigenvalues --- 0.00991 0.01086 0.01203 0.01238 0.01266 Eigenvalues --- 0.01535 0.01586 0.01889 0.01992 0.02678 Eigenvalues --- 0.03154 0.03274 0.03701 0.04311 0.04383 Eigenvalues --- 0.04785 0.04939 0.05392 0.12134 0.17118 Eigenvalues --- 0.17522 0.17920 0.18595 0.23027 0.23560 Eigenvalues --- 0.23678 0.25290 0.27151 0.28773 0.30319 Eigenvalues --- 0.30787 0.31586 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.29214 0.26828 -0.20372 0.17813 0.17514 R33 R30 R7 R8 R22 1 0.15337 -0.14976 -0.14679 -0.14528 -0.14276 RFO step: Lambda0=2.902585582D-07 Lambda=-1.59355041D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169967 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000234 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 2.62507 -0.00001 0.00000 0.00038 0.00039 2.62546 R2 2.03270 0.00017 0.00000 0.00024 0.00024 2.03293 R3 2.03046 -0.00006 0.00000 -0.00044 -0.00044 2.03003 R4 5.05139 0.00008 0.00000 0.00468 0.00468 5.05607 R5 3.81661 0.00001 0.00000 0.00041 0.00041 3.81702 R6 6.03048 -0.00001 0.00000 0.01194 0.01193 6.04241 R7 4.64355 0.00009 0.00000 0.00140 0.00141 4.64496 R8 2.62563 0.00008 0.00000 -0.00016 -0.00016 2.62547 R9 2.03362 -0.00013 0.00000 -0.00072 -0.00072 2.03290 R10 5.05727 0.00007 0.00000 0.00156 0.00156 5.05883 R11 5.43732 0.00011 0.00000 0.00293 0.00293 5.44025 R12 5.05273 0.00005 0.00000 0.00315 0.00314 5.05587 R13 5.23546 0.00002 0.00000 0.00505 0.00505 5.24050 R14 5.25171 0.00000 0.00000 -0.00098 -0.00098 5.25073 R15 2.03288 0.00014 0.00000 0.00028 0.00028 2.03316 R16 2.03073 -0.00012 0.00000 -0.00051 -0.00051 2.03023 R17 3.81503 -0.00002 0.00000 0.00201 0.00201 3.81704 R18 5.05622 0.00006 0.00000 0.00278 0.00279 5.05900 R19 4.64115 0.00002 0.00000 0.00202 0.00202 4.64317 R20 6.04235 -0.00005 0.00000 0.00713 0.00714 6.04949 R21 4.52181 -0.00008 0.00000 -0.00163 -0.00163 4.52018 R22 4.64485 0.00003 0.00000 0.00054 0.00055 4.64540 R23 6.04655 -0.00001 0.00000 0.00332 0.00332 6.04987 R24 6.03506 -0.00001 0.00000 0.00785 0.00784 6.04290 R25 4.64316 0.00002 0.00000 0.00065 0.00065 4.64381 R26 4.52005 -0.00008 0.00000 -0.00032 -0.00032 4.51972 R27 5.24828 0.00000 0.00000 0.00198 0.00198 5.25025 R28 5.23220 0.00004 0.00000 0.00807 0.00806 5.24026 R29 4.52142 -0.00004 0.00000 -0.00183 -0.00183 4.51960 R30 2.62548 0.00011 0.00000 0.00009 0.00009 2.62557 R31 2.03304 0.00008 0.00000 0.00022 0.00022 2.03326 R32 2.03081 -0.00014 0.00000 -0.00037 -0.00037 2.03044 R33 2.62457 0.00010 0.00000 0.00115 0.00116 2.62573 R34 2.03405 -0.00023 0.00000 -0.00105 -0.00104 2.03300 R35 2.03245 0.00022 0.00000 0.00038 0.00038 2.03284 R36 2.03036 -0.00006 0.00000 -0.00041 -0.00041 2.02995 A1 2.07989 -0.00004 0.00000 -0.00182 -0.00182 2.07807 A2 2.07305 0.00001 0.00000 0.00107 0.00107 2.07412 A3 1.64202 0.00000 0.00000 -0.00144 -0.00144 1.64058 A4 2.21998 0.00007 0.00000 0.00112 0.00110 2.22108 A5 1.98489 0.00004 0.00000 0.00066 0.00066 1.98555 A6 2.29081 -0.00003 0.00000 -0.00060 -0.00061 2.29020 A7 2.37311 -0.00002 0.00000 0.00054 0.00052 2.37363 A8 1.51646 -0.00004 0.00000 0.00294 0.00295 1.51940 A9 1.13629 0.00003 0.00000 0.00339 0.00339 1.13967 A10 1.44184 -0.00005 0.00000 -0.00376 -0.00376 1.43808 A11 0.85290 0.00004 0.00000 -0.00091 -0.00091 0.85200 A12 0.71167 -0.00002 0.00000 -0.00248 -0.00248 0.70919 A13 0.85751 0.00001 0.00000 -0.00274 -0.00273 0.85478 A14 2.10108 -0.00002 0.00000 0.00171 0.00171 2.10279 A15 2.06338 0.00001 0.00000 -0.00041 -0.00041 2.06298 A16 1.67816 0.00001 0.00000 0.00056 0.00056 1.67871 A17 1.04296 -0.00002 0.00000 -0.00286 -0.00286 1.04010 A18 1.86583 -0.00001 0.00000 0.00045 0.00045 1.86628 A19 2.06399 0.00000 0.00000 -0.00067 -0.00067 2.06333 A20 1.67989 -0.00001 0.00000 0.00004 0.00004 1.67993 A21 1.86509 -0.00001 0.00000 0.00092 0.00092 1.86600 A22 2.13678 0.00002 0.00000 0.00205 0.00205 2.13883 A23 1.51062 0.00003 0.00000 0.00368 0.00368 1.51430 A24 1.51587 0.00003 0.00000 0.00148 0.00148 1.51736 A25 0.93474 0.00002 0.00000 0.00017 0.00017 0.93491 A26 1.03677 0.00001 0.00000 0.00078 0.00078 1.03755 A27 0.77108 0.00000 0.00000 -0.00022 -0.00022 0.77086 A28 0.77021 -0.00002 0.00000 0.00009 0.00009 0.77030 A29 1.03614 0.00000 0.00000 0.00112 0.00112 1.03726 A30 0.95380 0.00002 0.00000 0.00210 0.00210 0.95590 A31 2.07879 -0.00003 0.00000 -0.00143 -0.00143 2.07736 A32 2.07285 0.00000 0.00000 0.00159 0.00159 2.07444 A33 2.22306 0.00003 0.00000 -0.00022 -0.00022 2.22285 A34 1.63725 0.00000 0.00000 0.00056 0.00055 1.63780 A35 1.98471 0.00004 0.00000 0.00095 0.00095 1.98567 A36 2.28963 -0.00001 0.00000 -0.00122 -0.00122 2.28841 A37 1.52068 -0.00002 0.00000 0.00047 0.00047 1.52115 A38 2.37594 -0.00001 0.00000 -0.00149 -0.00149 2.37446 A39 1.49497 -0.00002 0.00000 -0.00186 -0.00186 1.49311 A40 1.43677 -0.00002 0.00000 -0.00186 -0.00186 1.43491 A41 1.14327 0.00002 0.00000 0.00074 0.00074 1.14401 A42 2.14184 -0.00002 0.00000 -0.00104 -0.00104 2.14079 A43 0.70954 -0.00001 0.00000 -0.00170 -0.00170 0.70784 A44 0.85243 0.00002 0.00000 -0.00078 -0.00078 0.85165 A45 0.85927 -0.00001 0.00000 0.00008 0.00008 0.85935 A46 0.85564 0.00001 0.00000 -0.00205 -0.00205 0.85359 A47 0.76061 0.00001 0.00000 0.00014 0.00014 0.76074 A48 1.12467 -0.00004 0.00000 -0.00127 -0.00127 1.12340 A49 0.77314 0.00003 0.00000 -0.00023 -0.00023 0.77291 A50 0.85225 0.00002 0.00000 -0.00058 -0.00058 0.85166 A51 0.85916 -0.00001 0.00000 0.00013 0.00013 0.85929 A52 2.28817 0.00000 0.00000 -0.00020 -0.00020 2.28797 A53 0.70859 -0.00001 0.00000 -0.00100 -0.00100 0.70759 A54 0.85501 0.00000 0.00000 -0.00158 -0.00158 0.85343 A55 1.12388 -0.00003 0.00000 -0.00072 -0.00072 1.12316 A56 1.63715 0.00000 0.00000 0.00086 0.00087 1.63801 A57 2.37436 0.00000 0.00000 -0.00038 -0.00038 2.37398 A58 1.14511 0.00001 0.00000 -0.00071 -0.00071 1.14440 A59 0.76042 0.00002 0.00000 0.00017 0.00017 0.76059 A60 2.22223 0.00003 0.00000 0.00055 0.00055 2.22278 A61 1.51969 0.00000 0.00000 0.00114 0.00114 1.52082 A62 1.43803 -0.00001 0.00000 -0.00278 -0.00278 1.43525 A63 1.49352 0.00000 0.00000 -0.00090 -0.00089 1.49263 A64 2.14308 -0.00001 0.00000 -0.00207 -0.00207 2.14100 A65 2.07847 -0.00003 0.00000 -0.00143 -0.00143 2.07704 A66 2.07328 -0.00002 0.00000 0.00133 0.00133 2.07461 A67 1.98506 0.00005 0.00000 0.00086 0.00086 1.98592 A68 0.93521 0.00000 0.00000 -0.00021 -0.00021 0.93500 A69 1.03684 -0.00001 0.00000 0.00063 0.00063 1.03747 A70 1.68044 -0.00003 0.00000 -0.00063 -0.00063 1.67980 A71 0.77035 -0.00001 0.00000 -0.00012 -0.00012 0.77023 A72 0.77134 -0.00002 0.00000 -0.00054 -0.00054 0.77080 A73 2.13397 0.00003 0.00000 0.00414 0.00414 2.13812 A74 1.03755 -0.00001 0.00000 0.00022 0.00023 1.03777 A75 1.67874 -0.00002 0.00000 -0.00013 -0.00014 1.67860 A76 0.95470 0.00000 0.00000 0.00158 0.00158 0.95627 A77 1.86689 -0.00003 0.00000 -0.00048 -0.00048 1.86641 A78 1.51348 0.00004 0.00000 0.00350 0.00350 1.51698 A79 1.86616 -0.00003 0.00000 -0.00002 -0.00002 1.86614 A80 1.50813 0.00005 0.00000 0.00567 0.00567 1.51380 A81 2.10072 -0.00003 0.00000 0.00139 0.00139 2.10210 A82 2.06402 0.00001 0.00000 -0.00032 -0.00032 2.06370 A83 2.06332 0.00002 0.00000 -0.00016 -0.00016 2.06316 A84 0.71075 -0.00002 0.00000 -0.00181 -0.00181 0.70894 A85 1.68512 -0.00001 0.00000 -0.00193 -0.00193 1.68319 A86 0.85278 0.00001 0.00000 -0.00075 -0.00075 0.85202 A87 0.85950 -0.00001 0.00000 0.00003 0.00003 0.85954 A88 2.28999 -0.00004 0.00000 -0.00006 -0.00007 2.28993 A89 0.85680 -0.00001 0.00000 -0.00216 -0.00216 0.85465 A90 0.76011 0.00003 0.00000 0.00023 0.00023 0.76034 A91 2.21933 0.00004 0.00000 0.00174 0.00173 2.22105 A92 1.51588 -0.00002 0.00000 0.00332 0.00333 1.51921 A93 1.44272 -0.00004 0.00000 -0.00443 -0.00443 1.43829 A94 1.12566 -0.00003 0.00000 -0.00137 -0.00136 1.12429 A95 1.64184 0.00000 0.00000 -0.00112 -0.00112 1.64072 A96 2.37187 -0.00002 0.00000 0.00146 0.00145 2.37333 A97 1.13796 0.00002 0.00000 0.00205 0.00205 1.14001 A98 1.49925 -0.00004 0.00000 -0.00243 -0.00242 1.49683 A99 2.14370 -0.00002 0.00000 -0.00221 -0.00222 2.14148 A100 2.08000 -0.00003 0.00000 -0.00220 -0.00220 2.07780 A101 2.07332 0.00000 0.00000 0.00094 0.00095 2.07427 A102 1.98471 0.00005 0.00000 0.00103 0.00103 1.98574 A103 0.77392 0.00001 0.00000 -0.00085 -0.00085 0.77307 D1 -3.10937 0.00006 0.00000 0.00272 0.00272 -3.10664 D2 -0.32309 0.00005 0.00000 0.00457 0.00457 -0.31851 D3 -2.34720 0.00004 0.00000 0.00266 0.00266 -2.34454 D4 -1.49116 0.00004 0.00000 0.00135 0.00135 -1.48982 D5 -1.99203 0.00002 0.00000 0.00269 0.00269 -1.98934 D6 0.61980 0.00002 0.00000 0.00266 0.00267 0.62246 D7 -2.87711 0.00001 0.00000 0.00451 0.00451 -2.87259 D8 1.38197 0.00000 0.00000 0.00260 0.00260 1.38457 D9 2.23800 0.00000 0.00000 0.00129 0.00129 2.23929 D10 1.73713 -0.00002 0.00000 0.00264 0.00264 1.73977 D11 -0.49282 -0.00002 0.00000 -0.00022 -0.00022 -0.49304 D12 2.29346 -0.00002 0.00000 0.00163 0.00163 2.29509 D13 0.26935 -0.00003 0.00000 -0.00028 -0.00028 0.26907 D14 1.12538 -0.00003 0.00000 -0.00159 -0.00159 1.12379 D15 0.62451 -0.00006 0.00000 -0.00024 -0.00024 0.62427 D16 -1.18578 0.00003 0.00000 0.00635 0.00635 -1.17943 D17 1.60050 0.00002 0.00000 0.00820 0.00820 1.60870 D18 -0.42361 0.00001 0.00000 0.00628 0.00629 -0.41732 D19 0.43242 0.00001 0.00000 0.00498 0.00498 0.43740 D20 -0.06845 -0.00001 0.00000 0.00632 0.00632 -0.06212 D21 2.55752 -0.00004 0.00000 -0.00438 -0.00438 2.55314 D22 3.01700 -0.00007 0.00000 -0.00505 -0.00505 3.01196 D23 2.16582 -0.00005 0.00000 -0.00499 -0.00499 2.16083 D24 3.08926 0.00005 0.00000 0.00485 0.00485 3.09411 D25 -2.73444 0.00003 0.00000 0.00418 0.00418 -2.73026 D26 2.69757 0.00005 0.00000 0.00424 0.00424 2.70180 D27 -1.91344 0.00006 0.00000 0.00442 0.00443 -1.90901 D28 -2.58872 0.00005 0.00000 -0.00106 -0.00106 -2.58978 D29 0.25655 0.00002 0.00000 -0.00025 -0.00026 0.25629 D30 2.71694 -0.00009 0.00000 -0.00564 -0.00564 2.71130 D31 -1.83664 0.00001 0.00000 -0.00153 -0.00153 -1.83817 D32 2.05867 0.00006 0.00000 0.00395 0.00396 2.06263 D33 2.66000 0.00012 0.00000 0.00556 0.00556 2.66556 D34 3.10555 -0.00004 0.00000 -0.00250 -0.00250 3.10305 D35 -0.62639 -0.00001 0.00000 -0.00015 -0.00015 -0.62654 D36 1.17389 -0.00001 0.00000 -0.00157 -0.00157 1.17232 D37 0.49159 0.00002 0.00000 0.00072 0.00072 0.49231 D38 0.31939 -0.00003 0.00000 -0.00440 -0.00440 0.31498 D39 2.87064 0.00000 0.00000 -0.00205 -0.00205 2.86859 D40 -1.61227 0.00000 0.00000 -0.00347 -0.00347 -1.61574 D41 -2.29457 0.00002 0.00000 -0.00118 -0.00118 -2.29575 D42 2.33950 -0.00002 0.00000 -0.00068 -0.00068 2.33882 D43 -1.39243 0.00001 0.00000 0.00167 0.00167 -1.39076 D44 0.40784 0.00001 0.00000 0.00025 0.00025 0.40810 D45 -0.27446 0.00003 0.00000 0.00254 0.00254 -0.27192 D46 1.98188 -0.00001 0.00000 0.00026 0.00026 1.98214 D47 -1.75006 0.00002 0.00000 0.00261 0.00261 -1.74744 D48 0.05022 0.00002 0.00000 0.00119 0.00119 0.05142 D49 -0.63208 0.00005 0.00000 0.00348 0.00348 -0.62860 D50 -2.70220 -0.00003 0.00000 -0.00279 -0.00279 -2.70499 D51 -1.67457 -0.00001 0.00000 -0.00234 -0.00234 -1.67691 D52 -2.15314 0.00004 0.00000 -0.00014 -0.00013 -2.15328 D53 -3.10209 -0.00002 0.00000 0.00011 0.00011 -3.10197 D54 -2.07445 0.00000 0.00000 0.00057 0.00056 -2.07389 D55 -2.55303 0.00004 0.00000 0.00277 0.00277 -2.55026 D56 2.72075 -0.00001 0.00000 0.00100 0.00099 2.72174 D57 -2.53480 0.00002 0.00000 0.00145 0.00145 -2.53336 D58 -3.01338 0.00006 0.00000 0.00365 0.00365 -3.00973 D59 2.42224 -0.00004 0.00000 -0.00198 -0.00198 2.42026 D60 -2.42093 0.00000 0.00000 0.00129 0.00129 -2.41964 D61 -3.13512 -0.00002 0.00000 -0.00268 -0.00268 -3.13780 D62 3.13583 -0.00001 0.00000 0.00236 0.00236 3.13819 D63 -1.70734 0.00003 0.00000 0.00563 0.00563 -1.70171 D64 -2.42153 0.00001 0.00000 0.00166 0.00166 -2.41987 D65 1.69696 -0.00005 0.00000 -0.00132 -0.00132 1.69565 D66 3.13698 -0.00001 0.00000 0.00196 0.00196 3.13894 D67 2.42280 -0.00003 0.00000 -0.00202 -0.00202 2.42078 D68 2.69866 0.00005 0.00000 0.00379 0.00379 2.70244 D69 1.67188 0.00000 0.00000 0.00312 0.00312 1.67501 D70 2.16671 -0.00005 0.00000 -0.00554 -0.00553 2.16118 D71 3.08975 0.00005 0.00000 0.00466 0.00466 3.09441 D72 2.06297 0.00001 0.00000 0.00400 0.00400 2.06697 D73 2.55780 -0.00005 0.00000 -0.00466 -0.00466 2.55315 D74 -2.73395 0.00002 0.00000 0.00410 0.00410 -2.72985 D75 2.52246 -0.00003 0.00000 0.00344 0.00344 2.52590 D76 3.01729 -0.00008 0.00000 -0.00522 -0.00522 3.01207 D77 1.90181 -0.00006 0.00000 0.00056 0.00056 1.90236 D78 -2.55362 0.00005 0.00000 0.00328 0.00328 -2.55034 D79 -3.01398 0.00007 0.00000 0.00423 0.00423 -3.00975 D80 -2.15307 0.00004 0.00000 0.00003 0.00003 -2.15304 D81 -3.10211 0.00000 0.00000 0.00034 0.00034 -3.10177 D82 2.72072 0.00002 0.00000 0.00128 0.00128 2.72201 D83 -2.70156 -0.00001 0.00000 -0.00292 -0.00291 -2.70447 D84 -2.07435 0.00000 0.00000 0.00086 0.00086 -2.07349 D85 -2.53470 0.00002 0.00000 0.00181 0.00181 -2.53290 D86 -1.67380 -0.00001 0.00000 -0.00239 -0.00239 -1.67619 D87 -0.25641 -0.00001 0.00000 0.00016 0.00016 -0.25624 D88 -2.71026 0.00008 0.00000 0.00409 0.00408 -2.70618 D89 1.83761 -0.00001 0.00000 0.00153 0.00153 1.83914 D90 -2.06901 -0.00004 0.00000 0.00050 0.00050 -2.06851 D91 -2.67217 -0.00006 0.00000 -0.00061 -0.00061 -2.67278 D92 -1.80659 -0.00002 0.00000 0.00027 0.00028 -1.80632 D93 2.02810 0.00004 0.00000 -0.00077 -0.00077 2.02733 D94 -2.06989 -0.00001 0.00000 0.00096 0.00096 -2.06893 D95 -2.67285 -0.00006 0.00000 -0.00024 -0.00024 -2.67309 D96 -1.80700 -0.00001 0.00000 0.00033 0.00033 -1.80667 D97 -0.25773 -0.00001 0.00000 0.00095 0.00095 -0.25679 D98 -2.70864 0.00006 0.00000 0.00282 0.00282 -2.70582 D99 1.83647 -0.00002 0.00000 0.00214 0.00214 1.83861 D100 2.05963 0.00002 0.00000 0.00342 0.00342 2.06305 D101 2.66115 0.00008 0.00000 0.00483 0.00483 2.66598 D102 1.79682 0.00001 0.00000 0.00377 0.00377 1.80060 D103 0.25791 0.00001 0.00000 -0.00109 -0.00109 0.25682 D104 2.71649 -0.00009 0.00000 -0.00539 -0.00540 2.71110 D105 -1.83536 0.00001 0.00000 -0.00232 -0.00232 -1.83769 D106 -2.02848 -0.00001 0.00000 0.00090 0.00090 -2.02758 D107 -0.89510 -0.00001 0.00000 -0.00422 -0.00422 -0.89932 D108 -0.27284 0.00002 0.00000 0.00156 0.00156 -0.27128 D109 -0.63050 0.00004 0.00000 0.00266 0.00266 -0.62784 D110 0.49428 0.00000 0.00000 -0.00117 -0.00117 0.49311 D111 -2.29066 0.00000 0.00000 -0.00396 -0.00396 -2.29462 D112 0.40910 0.00000 0.00000 -0.00030 -0.00030 0.40879 D113 0.05144 0.00002 0.00000 0.00079 0.00079 0.05223 D114 1.17621 -0.00003 0.00000 -0.00303 -0.00303 1.17318 D115 -1.60872 -0.00003 0.00000 -0.00583 -0.00583 -1.61455 D116 2.33817 -0.00001 0.00000 0.00046 0.00046 2.33863 D117 1.98050 0.00001 0.00000 0.00156 0.00156 1.98207 D118 3.10528 -0.00004 0.00000 -0.00226 -0.00226 3.10302 D119 0.32035 -0.00004 0.00000 -0.00506 -0.00506 0.31529 D120 -1.39281 0.00001 0.00000 0.00214 0.00214 -1.39066 D121 -1.75047 0.00003 0.00000 0.00324 0.00324 -1.74723 D122 -0.62569 -0.00001 0.00000 -0.00058 -0.00059 -0.62628 D123 2.87256 -0.00001 0.00000 -0.00338 -0.00338 2.86918 D124 -0.42452 0.00003 0.00000 0.00659 0.00659 -0.41793 D125 0.26771 -0.00002 0.00000 0.00074 0.00073 0.26845 D126 -2.34676 0.00006 0.00000 0.00221 0.00222 -2.34455 D127 1.38211 0.00000 0.00000 0.00228 0.00228 1.38439 D128 -0.06933 0.00000 0.00000 0.00644 0.00644 -0.06288 D129 0.62291 -0.00004 0.00000 0.00059 0.00058 0.62349 D130 -1.99156 0.00003 0.00000 0.00206 0.00206 -1.98950 D131 1.73731 -0.00003 0.00000 0.00213 0.00213 1.73943 D132 -1.18771 0.00005 0.00000 0.00750 0.00751 -1.18020 D133 -0.49548 0.00000 0.00000 0.00165 0.00165 -0.49383 D134 -3.10995 0.00008 0.00000 0.00313 0.00313 -3.10682 D135 0.61892 0.00002 0.00000 0.00319 0.00319 0.62211 D136 1.59736 0.00005 0.00000 0.01027 0.01027 1.60763 D137 2.28960 0.00000 0.00000 0.00441 0.00441 2.29401 D138 -0.32488 0.00007 0.00000 0.00589 0.00590 -0.31898 D139 -2.87919 0.00002 0.00000 0.00596 0.00596 -2.87323 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.010817 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-7.841921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219659 1.778223 -3.060355 2 6 0 -0.232996 0.691766 -2.194513 3 6 0 -0.542243 -0.579080 -2.663102 4 1 0 0.054552 2.746388 -2.679867 5 1 0 0.304344 0.774857 -1.266273 6 1 0 -0.510663 -1.409429 -1.979668 7 1 0 -1.282820 -0.681214 -3.434686 8 1 0 -0.938656 1.814212 -3.857693 9 6 0 1.055748 -0.993705 -3.826918 10 6 0 1.070860 0.094439 -4.690707 11 6 0 1.382273 1.363658 -4.218746 12 1 0 0.776542 -1.959769 -4.209593 13 1 0 0.533300 0.014857 -5.619191 14 1 0 1.355784 2.195444 -4.900381 15 1 0 2.119859 1.461977 -3.444008 16 1 0 1.776887 -1.034594 -3.031460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389334 0.000000 3 C 2.412208 1.389337 0.000000 4 H 1.075783 2.130663 3.378636 0.000000 5 H 2.121333 1.075764 2.121552 2.438766 0.000000 6 H 3.378416 2.130323 1.075899 4.252125 2.438088 7 H 2.705414 2.127259 1.074349 3.755899 3.056345 8 H 1.074243 2.126971 2.704077 1.800747 3.056266 9 C 3.146087 2.677017 2.019891 4.038120 3.201456 10 C 2.675558 2.878857 2.677108 3.479827 3.574529 11 C 2.019880 2.675453 3.146111 2.458238 3.197766 12 H 4.035560 3.479993 2.457057 5.000925 4.045279 13 H 3.197506 3.574050 3.201252 4.041051 4.424693 14 H 2.458005 3.479511 4.038058 2.632001 4.041081 15 H 2.391765 2.773155 3.444200 2.549336 2.917320 16 H 3.449488 2.778566 2.391975 4.169638 2.925471 6 7 8 9 10 6 H 0.000000 7 H 1.801000 0.000000 8 H 3.755265 2.554317 0.000000 9 C 2.457398 2.391735 3.444269 0.000000 10 C 3.480311 2.778315 2.773028 1.389394 0.000000 11 C 4.035677 3.449488 2.391667 2.411909 1.389475 12 H 2.632933 2.544829 4.160369 1.075954 2.130226 13 H 4.045315 2.924871 2.916712 2.121883 1.075819 14 H 5.000930 4.169611 2.548920 3.378316 2.130579 15 H 4.160398 4.021390 3.106399 2.703576 2.127162 16 H 2.545516 3.106328 4.021508 1.074461 2.127508 11 12 13 14 15 11 C 0.000000 12 H 3.378189 0.000000 13 H 2.121618 2.438294 0.000000 14 H 1.075731 4.251883 2.438879 0.000000 15 H 1.074206 3.754859 3.056590 1.800780 0.000000 16 H 2.704991 1.801287 3.056829 3.755442 2.553565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976235 -1.205921 0.258391 2 6 0 -1.412288 -0.000715 -0.277879 3 6 0 -0.977204 1.206284 0.255143 4 1 0 -1.301818 -2.126798 -0.192485 5 1 0 -1.804937 -0.002413 -1.279424 6 1 0 -1.301277 2.125318 -0.200832 7 1 0 -0.824477 1.279554 1.316054 8 1 0 -0.819923 -1.274758 1.318969 9 6 0 0.977115 1.206208 -0.255341 10 6 0 1.412341 -0.000549 0.278260 11 6 0 0.976371 -1.205698 -0.258570 12 1 0 1.300844 2.125346 0.200796 13 1 0 1.804297 -0.002291 1.280135 14 1 0 1.301901 -2.126528 0.192319 15 1 0 0.820216 -1.274321 -1.319147 16 1 0 0.824585 1.279239 -1.316410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913488 4.0346130 2.4723746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7740796726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320030 A.U. after 10 cycles Convg = 0.4509D-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 -0.000207907 -0.000146903 -0.000130213 2 6 -0.000121849 0.000047704 0.000002292 3 6 -0.000160025 0.000052547 -0.000127505 4 1 0.000229713 0.000069221 0.000101405 5 1 0.000039005 -0.000013729 0.000041632 6 1 0.000086698 -0.000035333 0.000076574 7 1 0.000078151 0.000038212 0.000008343 8 1 -0.000043879 0.000005769 0.000015717 9 6 0.000120660 -0.000030891 0.000032181 10 6 0.000212569 0.000114178 0.000201805 11 6 0.000066550 -0.000227625 0.000037147 12 1 -0.000056325 -0.000025187 -0.000018680 13 1 0.000002732 -0.000026679 0.000007472 14 1 -0.000191019 0.000145163 -0.000131564 15 1 0.000064709 -0.000024116 -0.000010712 16 1 -0.000119783 0.000057669 -0.000105894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229713 RMS 0.000104678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145685 RMS 0.000021767 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03288 0.00269 0.00342 0.00519 0.00632 Eigenvalues --- 0.00756 0.00788 0.00866 0.00884 0.00937 Eigenvalues --- 0.01007 0.01089 0.01202 0.01234 0.01280 Eigenvalues --- 0.01529 0.01563 0.01889 0.01993 0.02677 Eigenvalues --- 0.03151 0.03273 0.03701 0.04288 0.04377 Eigenvalues --- 0.04784 0.04938 0.05391 0.12130 0.17103 Eigenvalues --- 0.17517 0.17913 0.18585 0.23022 0.23549 Eigenvalues --- 0.23671 0.25273 0.27147 0.28772 0.30311 Eigenvalues --- 0.30775 0.31549 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.29280 0.26792 -0.20350 0.17902 0.17545 R33 R30 R7 R8 R22 1 0.15327 -0.14999 -0.14783 -0.14524 -0.14349 RFO step: Lambda0=4.525709015D-08 Lambda=-4.77480910D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119350 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00001 0.00000 0.00036 0.00036 2.62582 R2 2.03293 0.00011 0.00000 0.00021 0.00021 2.03315 R3 2.03003 -0.00001 0.00000 -0.00010 -0.00010 2.02993 R4 5.05607 -0.00003 0.00000 0.00113 0.00112 5.05719 R5 3.81702 0.00000 0.00000 0.00163 0.00162 3.81864 R6 6.04241 -0.00002 0.00000 0.00284 0.00284 6.04525 R7 4.64496 0.00003 0.00000 -0.00093 -0.00093 4.64403 R8 2.62547 0.00000 0.00000 -0.00013 -0.00013 2.62534 R9 2.03290 0.00004 0.00000 0.00013 0.00013 2.03303 R10 5.05883 0.00001 0.00000 0.00211 0.00211 5.06093 R11 5.44025 -0.00001 0.00000 0.00009 0.00009 5.44035 R12 5.05587 -0.00001 0.00000 0.00371 0.00371 5.05958 R13 5.24050 0.00001 0.00000 0.00990 0.00990 5.25040 R14 5.25073 -0.00003 0.00000 0.00111 0.00111 5.25184 R15 2.03316 0.00006 0.00000 0.00026 0.00026 2.03342 R16 2.03023 -0.00006 0.00000 -0.00009 -0.00009 2.03013 R17 3.81704 0.00002 0.00000 0.00342 0.00342 3.82046 R18 5.05900 -0.00001 0.00000 0.00017 0.00017 5.05917 R19 4.64317 0.00002 0.00000 0.00194 0.00194 4.64511 R20 6.04949 -0.00001 0.00000 -0.00097 -0.00097 6.04852 R21 4.52018 -0.00003 0.00000 0.00272 0.00272 4.52290 R22 4.64540 0.00003 0.00000 -0.00009 -0.00009 4.64531 R23 6.04987 0.00001 0.00000 0.00116 0.00116 6.05103 R24 6.04290 0.00001 0.00000 0.00553 0.00553 6.04843 R25 4.64381 0.00002 0.00000 0.00171 0.00171 4.64552 R26 4.51972 -0.00001 0.00000 0.00219 0.00219 4.52191 R27 5.25025 -0.00002 0.00000 -0.00085 -0.00085 5.24940 R28 5.24026 0.00001 0.00000 0.00659 0.00658 5.24685 R29 4.51960 0.00001 0.00000 0.00247 0.00247 4.52206 R30 2.62557 -0.00002 0.00000 -0.00105 -0.00105 2.62453 R31 2.03326 0.00003 0.00000 0.00010 0.00010 2.03336 R32 2.03044 -0.00011 0.00000 -0.00068 -0.00068 2.02976 R33 2.62573 -0.00008 0.00000 -0.00096 -0.00095 2.62478 R34 2.03300 0.00003 0.00000 0.00024 0.00024 2.03325 R35 2.03284 0.00015 0.00000 0.00025 0.00025 2.03309 R36 2.02995 0.00001 0.00000 -0.00057 -0.00057 2.02939 A1 2.07807 -0.00002 0.00000 -0.00127 -0.00127 2.07680 A2 2.07412 0.00001 0.00000 0.00025 0.00025 2.07437 A3 1.64058 0.00001 0.00000 -0.00104 -0.00104 1.63954 A4 2.22108 0.00003 0.00000 0.00128 0.00127 2.22235 A5 1.98555 0.00002 0.00000 0.00067 0.00067 1.98622 A6 2.29020 -0.00004 0.00000 -0.00150 -0.00151 2.28869 A7 2.37363 -0.00002 0.00000 0.00011 0.00011 2.37374 A8 1.51940 -0.00003 0.00000 0.00102 0.00103 1.52044 A9 1.13967 0.00001 0.00000 0.00307 0.00307 1.14274 A10 1.43808 -0.00001 0.00000 -0.00147 -0.00147 1.43661 A11 0.85200 0.00001 0.00000 -0.00023 -0.00023 0.85177 A12 0.70919 -0.00001 0.00000 -0.00098 -0.00097 0.70822 A13 0.85478 0.00000 0.00000 -0.00111 -0.00111 0.85367 A14 2.10279 -0.00002 0.00000 0.00050 0.00050 2.10329 A15 2.06298 0.00001 0.00000 -0.00012 -0.00012 2.06285 A16 1.67871 -0.00001 0.00000 0.00013 0.00012 1.67884 A17 1.04010 0.00001 0.00000 -0.00184 -0.00184 1.03827 A18 1.86628 -0.00002 0.00000 -0.00037 -0.00037 1.86591 A19 2.06333 0.00000 0.00000 -0.00036 -0.00036 2.06296 A20 1.67993 -0.00001 0.00000 -0.00024 -0.00024 1.67969 A21 1.86600 -0.00001 0.00000 -0.00003 -0.00003 1.86597 A22 2.13883 -0.00002 0.00000 -0.00012 -0.00012 2.13870 A23 1.51430 -0.00001 0.00000 0.00193 0.00193 1.51623 A24 1.51736 0.00001 0.00000 -0.00032 -0.00032 1.51704 A25 0.93491 -0.00002 0.00000 -0.00024 -0.00024 0.93467 A26 1.03755 -0.00002 0.00000 -0.00050 -0.00050 1.03705 A27 0.77086 -0.00001 0.00000 -0.00104 -0.00104 0.76982 A28 0.77030 -0.00002 0.00000 -0.00038 -0.00038 0.76992 A29 1.03726 -0.00003 0.00000 0.00006 0.00006 1.03733 A30 0.95590 -0.00002 0.00000 0.00025 0.00025 0.95615 A31 2.07736 -0.00001 0.00000 -0.00060 -0.00060 2.07676 A32 2.07444 0.00000 0.00000 0.00064 0.00064 2.07508 A33 2.22285 0.00000 0.00000 -0.00049 -0.00050 2.22235 A34 1.63780 0.00000 0.00000 0.00055 0.00055 1.63835 A35 1.98567 0.00002 0.00000 0.00101 0.00101 1.98667 A36 2.28841 -0.00002 0.00000 -0.00107 -0.00107 2.28734 A37 1.52115 -0.00001 0.00000 -0.00050 -0.00050 1.52066 A38 2.37446 -0.00001 0.00000 -0.00107 -0.00107 2.37338 A39 1.49311 0.00000 0.00000 -0.00068 -0.00068 1.49243 A40 1.43491 0.00000 0.00000 -0.00044 -0.00044 1.43447 A41 1.14401 0.00000 0.00000 -0.00067 -0.00067 1.14333 A42 2.14079 -0.00002 0.00000 -0.00091 -0.00091 2.13989 A43 0.70784 0.00000 0.00000 -0.00020 -0.00020 0.70764 A44 0.85165 0.00000 0.00000 -0.00030 -0.00030 0.85135 A45 0.85935 -0.00003 0.00000 -0.00055 -0.00055 0.85880 A46 0.85359 0.00000 0.00000 -0.00059 -0.00059 0.85301 A47 0.76074 -0.00001 0.00000 -0.00031 -0.00031 0.76043 A48 1.12340 -0.00002 0.00000 -0.00056 -0.00056 1.12284 A49 0.77291 -0.00001 0.00000 -0.00017 -0.00017 0.77274 A50 0.85166 0.00001 0.00000 -0.00050 -0.00050 0.85116 A51 0.85929 -0.00001 0.00000 -0.00028 -0.00028 0.85901 A52 2.28797 -0.00001 0.00000 -0.00095 -0.00095 2.28702 A53 0.70759 0.00001 0.00000 -0.00018 -0.00018 0.70741 A54 0.85343 0.00000 0.00000 -0.00064 -0.00064 0.85280 A55 1.12316 -0.00001 0.00000 -0.00030 -0.00030 1.12286 A56 1.63801 0.00000 0.00000 -0.00025 -0.00025 1.63776 A57 2.37398 -0.00001 0.00000 -0.00098 -0.00098 2.37299 A58 1.14440 -0.00001 0.00000 -0.00034 -0.00034 1.14406 A59 0.76059 0.00000 0.00000 -0.00004 -0.00004 0.76055 A60 2.22278 0.00001 0.00000 -0.00111 -0.00111 2.22167 A61 1.52082 -0.00001 0.00000 -0.00035 -0.00035 1.52047 A62 1.43525 0.00000 0.00000 -0.00005 -0.00005 1.43520 A63 1.49263 0.00000 0.00000 -0.00060 -0.00060 1.49203 A64 2.14100 0.00000 0.00000 -0.00018 -0.00018 2.14082 A65 2.07704 0.00001 0.00000 0.00023 0.00023 2.07727 A66 2.07461 -0.00002 0.00000 0.00003 0.00003 2.07464 A67 1.98592 0.00002 0.00000 0.00077 0.00077 1.98669 A68 0.93500 0.00000 0.00000 0.00006 0.00006 0.93506 A69 1.03747 -0.00001 0.00000 0.00038 0.00038 1.03786 A70 1.67980 0.00000 0.00000 0.00086 0.00086 1.68066 A71 0.77023 -0.00001 0.00000 0.00016 0.00016 0.77040 A72 0.77080 0.00000 0.00000 -0.00034 -0.00034 0.77045 A73 2.13812 -0.00001 0.00000 0.00006 0.00006 2.13817 A74 1.03777 -0.00001 0.00000 -0.00010 -0.00010 1.03767 A75 1.67860 0.00000 0.00000 0.00140 0.00139 1.68000 A76 0.95627 -0.00001 0.00000 0.00042 0.00042 0.95670 A77 1.86641 -0.00001 0.00000 0.00077 0.00077 1.86718 A78 1.51698 -0.00001 0.00000 -0.00081 -0.00081 1.51618 A79 1.86614 0.00000 0.00000 0.00101 0.00101 1.86715 A80 1.51380 -0.00001 0.00000 0.00140 0.00140 1.51520 A81 2.10210 0.00001 0.00000 0.00252 0.00252 2.10463 A82 2.06370 -0.00001 0.00000 -0.00121 -0.00121 2.06249 A83 2.06316 0.00000 0.00000 -0.00092 -0.00092 2.06224 A84 0.70894 0.00001 0.00000 -0.00100 -0.00100 0.70794 A85 1.68319 0.00001 0.00000 0.00153 0.00153 1.68472 A86 0.85202 0.00001 0.00000 -0.00063 -0.00063 0.85139 A87 0.85954 0.00000 0.00000 -0.00050 -0.00050 0.85904 A88 2.28993 -0.00004 0.00000 -0.00213 -0.00213 2.28779 A89 0.85465 0.00001 0.00000 -0.00132 -0.00132 0.85333 A90 0.76034 0.00002 0.00000 0.00001 0.00001 0.76034 A91 2.22105 0.00004 0.00000 0.00025 0.00024 2.22130 A92 1.51921 -0.00003 0.00000 0.00061 0.00062 1.51983 A93 1.43829 -0.00001 0.00000 -0.00061 -0.00060 1.43769 A94 1.12429 0.00000 0.00000 -0.00112 -0.00112 1.12318 A95 1.64072 0.00001 0.00000 -0.00199 -0.00199 1.63874 A96 2.37333 -0.00003 0.00000 -0.00051 -0.00052 2.37281 A97 1.14001 0.00000 0.00000 0.00381 0.00381 1.14382 A98 1.49683 -0.00004 0.00000 -0.00319 -0.00318 1.49364 A99 2.14148 0.00001 0.00000 0.00087 0.00087 2.14235 A100 2.07780 0.00000 0.00000 -0.00009 -0.00010 2.07770 A101 2.07427 -0.00001 0.00000 -0.00041 -0.00040 2.07387 A102 1.98574 0.00002 0.00000 0.00042 0.00043 1.98616 A103 0.77307 0.00000 0.00000 0.00003 0.00003 0.77309 D1 -3.10664 0.00004 0.00000 0.00265 0.00265 -3.10399 D2 -0.31851 0.00002 0.00000 0.00263 0.00263 -0.31588 D3 -2.34454 0.00004 0.00000 0.00328 0.00328 -2.34126 D4 -1.48982 0.00003 0.00000 0.00130 0.00130 -1.48852 D5 -1.98934 0.00003 0.00000 0.00326 0.00326 -1.98607 D6 0.62246 0.00002 0.00000 0.00308 0.00308 0.62554 D7 -2.87259 0.00000 0.00000 0.00306 0.00306 -2.86953 D8 1.38457 0.00002 0.00000 0.00371 0.00371 1.38828 D9 2.23929 0.00001 0.00000 0.00173 0.00173 2.24102 D10 1.73977 0.00000 0.00000 0.00369 0.00369 1.74346 D11 -0.49304 0.00000 0.00000 0.00017 0.00017 -0.49286 D12 2.29509 -0.00002 0.00000 0.00016 0.00015 2.29525 D13 0.26907 0.00000 0.00000 0.00081 0.00080 0.26987 D14 1.12379 -0.00001 0.00000 -0.00117 -0.00118 1.12261 D15 0.62427 -0.00002 0.00000 0.00079 0.00079 0.62506 D16 -1.17943 0.00001 0.00000 0.00405 0.00405 -1.17537 D17 1.60870 -0.00001 0.00000 0.00403 0.00403 1.61274 D18 -0.41732 0.00001 0.00000 0.00468 0.00468 -0.41264 D19 0.43740 0.00000 0.00000 0.00270 0.00270 0.44010 D20 -0.06212 0.00000 0.00000 0.00466 0.00467 -0.05745 D21 2.55314 -0.00002 0.00000 -0.00308 -0.00308 2.55007 D22 3.01196 -0.00003 0.00000 -0.00322 -0.00321 3.00874 D23 2.16083 -0.00002 0.00000 -0.00420 -0.00419 2.15664 D24 3.09411 0.00005 0.00000 0.00445 0.00445 3.09856 D25 -2.73026 0.00004 0.00000 0.00431 0.00431 -2.72595 D26 2.70180 0.00005 0.00000 0.00333 0.00333 2.70513 D27 -1.90901 -0.00002 0.00000 0.00311 0.00311 -1.90590 D28 -2.58978 -0.00001 0.00000 -0.00073 -0.00073 -2.59051 D29 0.25629 0.00000 0.00000 -0.00014 -0.00014 0.25615 D30 2.71130 -0.00004 0.00000 -0.00430 -0.00430 2.70700 D31 -1.83817 0.00001 0.00000 -0.00036 -0.00036 -1.83853 D32 2.06263 -0.00001 0.00000 0.00294 0.00294 2.06557 D33 2.66556 0.00004 0.00000 0.00412 0.00412 2.66968 D34 3.10305 -0.00002 0.00000 -0.00144 -0.00144 3.10161 D35 -0.62654 0.00000 0.00000 0.00081 0.00081 -0.62573 D36 1.17232 0.00000 0.00000 0.00038 0.00038 1.17270 D37 0.49231 0.00000 0.00000 0.00022 0.00022 0.49253 D38 0.31498 -0.00001 0.00000 -0.00146 -0.00146 0.31352 D39 2.86859 0.00002 0.00000 0.00078 0.00078 2.86937 D40 -1.61574 0.00002 0.00000 0.00035 0.00035 -1.61539 D41 -2.29575 0.00001 0.00000 0.00019 0.00020 -2.29556 D42 2.33882 -0.00002 0.00000 -0.00031 -0.00031 2.33851 D43 -1.39076 0.00000 0.00000 0.00194 0.00194 -1.38883 D44 0.40810 0.00000 0.00000 0.00150 0.00150 0.40960 D45 -0.27192 0.00000 0.00000 0.00135 0.00135 -0.27057 D46 1.98214 -0.00002 0.00000 0.00068 0.00068 1.98282 D47 -1.74744 0.00000 0.00000 0.00293 0.00293 -1.74451 D48 0.05142 0.00000 0.00000 0.00250 0.00250 0.05391 D49 -0.62860 0.00000 0.00000 0.00234 0.00234 -0.62626 D50 -2.70499 0.00000 0.00000 -0.00088 -0.00088 -2.70587 D51 -1.67691 0.00000 0.00000 -0.00055 -0.00055 -1.67746 D52 -2.15328 0.00001 0.00000 -0.00066 -0.00066 -2.15394 D53 -3.10197 0.00000 0.00000 0.00127 0.00127 -3.10071 D54 -2.07389 0.00000 0.00000 0.00159 0.00159 -2.07229 D55 -2.55026 0.00001 0.00000 0.00148 0.00148 -2.54878 D56 2.72174 -0.00001 0.00000 0.00201 0.00201 2.72375 D57 -2.53336 0.00000 0.00000 0.00234 0.00234 -2.53102 D58 -3.00973 0.00000 0.00000 0.00222 0.00222 -3.00751 D59 2.42026 0.00000 0.00000 -0.00068 -0.00068 2.41958 D60 -2.41964 -0.00001 0.00000 0.00020 0.00020 -2.41944 D61 -3.13780 -0.00001 0.00000 -0.00253 -0.00253 -3.14033 D62 3.13819 -0.00001 0.00000 0.00235 0.00236 3.14055 D63 -1.70171 -0.00002 0.00000 0.00324 0.00324 -1.69847 D64 -2.41987 -0.00002 0.00000 0.00050 0.00050 -2.41937 D65 1.69565 -0.00001 0.00000 0.00065 0.00065 1.69630 D66 3.13894 -0.00002 0.00000 0.00153 0.00153 3.14047 D67 2.42078 -0.00002 0.00000 -0.00120 -0.00120 2.41957 D68 2.70244 0.00002 0.00000 0.00225 0.00225 2.70469 D69 1.67501 0.00000 0.00000 0.00168 0.00168 1.67669 D70 2.16118 -0.00002 0.00000 -0.00456 -0.00456 2.15662 D71 3.09441 0.00003 0.00000 0.00376 0.00376 3.09817 D72 2.06697 0.00001 0.00000 0.00320 0.00320 2.07017 D73 2.55315 -0.00001 0.00000 -0.00304 -0.00304 2.55011 D74 -2.72985 0.00002 0.00000 0.00339 0.00339 -2.72646 D75 2.52590 -0.00001 0.00000 0.00283 0.00283 2.52872 D76 3.01207 -0.00002 0.00000 -0.00341 -0.00341 3.00866 D77 1.90236 0.00002 0.00000 0.00142 0.00142 1.90378 D78 -2.55034 0.00002 0.00000 0.00146 0.00146 -2.54888 D79 -3.00975 0.00002 0.00000 0.00192 0.00192 -3.00783 D80 -2.15304 0.00001 0.00000 -0.00101 -0.00102 -2.15406 D81 -3.10177 -0.00001 0.00000 0.00075 0.00075 -3.10102 D82 2.72201 -0.00001 0.00000 0.00121 0.00121 2.72322 D83 -2.70447 -0.00001 0.00000 -0.00173 -0.00173 -2.70620 D84 -2.07349 -0.00001 0.00000 0.00072 0.00072 -2.07276 D85 -2.53290 -0.00001 0.00000 0.00118 0.00118 -2.53171 D86 -1.67619 -0.00001 0.00000 -0.00175 -0.00175 -1.67794 D87 -0.25624 0.00000 0.00000 0.00006 0.00006 -0.25618 D88 -2.70618 0.00002 0.00000 0.00176 0.00176 -2.70442 D89 1.83914 -0.00001 0.00000 0.00063 0.00063 1.83977 D90 -2.06851 0.00001 0.00000 0.00128 0.00128 -2.06723 D91 -2.67278 0.00000 0.00000 0.00102 0.00102 -2.67176 D92 -1.80632 0.00000 0.00000 0.00095 0.00095 -1.80536 D93 2.02733 0.00002 0.00000 0.00066 0.00066 2.02799 D94 -2.06893 0.00002 0.00000 0.00173 0.00173 -2.06720 D95 -2.67309 0.00000 0.00000 0.00130 0.00130 -2.67179 D96 -1.80667 0.00001 0.00000 0.00140 0.00140 -1.80527 D97 -0.25679 0.00001 0.00000 0.00041 0.00041 -0.25638 D98 -2.70582 0.00001 0.00000 0.00171 0.00171 -2.70411 D99 1.83861 -0.00001 0.00000 0.00063 0.00063 1.83924 D100 2.06305 0.00000 0.00000 0.00241 0.00241 2.06546 D101 2.66598 0.00003 0.00000 0.00353 0.00353 2.66951 D102 1.80060 0.00001 0.00000 0.00284 0.00284 1.80344 D103 0.25682 0.00000 0.00000 -0.00045 -0.00045 0.25637 D104 2.71110 -0.00002 0.00000 -0.00475 -0.00474 2.70635 D105 -1.83769 0.00001 0.00000 -0.00027 -0.00026 -1.83795 D106 -2.02758 0.00000 0.00000 0.00020 0.00020 -2.02738 D107 -0.89932 0.00000 0.00000 -0.00323 -0.00323 -0.90255 D108 -0.27128 -0.00001 0.00000 0.00085 0.00085 -0.27043 D109 -0.62784 -0.00001 0.00000 0.00134 0.00134 -0.62650 D110 0.49311 -0.00001 0.00000 0.00056 0.00056 0.49367 D111 -2.29462 0.00000 0.00000 -0.00046 -0.00046 -2.29508 D112 0.40879 -0.00001 0.00000 0.00053 0.00053 0.40933 D113 0.05223 -0.00001 0.00000 0.00102 0.00102 0.05326 D114 1.17318 -0.00001 0.00000 0.00024 0.00024 1.17342 D115 -1.61455 0.00000 0.00000 -0.00078 -0.00078 -1.61533 D116 2.33863 -0.00002 0.00000 -0.00075 -0.00075 2.33788 D117 1.98207 -0.00002 0.00000 -0.00026 -0.00026 1.98181 D118 3.10302 -0.00001 0.00000 -0.00104 -0.00104 3.10197 D119 0.31529 -0.00001 0.00000 -0.00206 -0.00206 0.31323 D120 -1.39066 0.00000 0.00000 0.00139 0.00139 -1.38927 D121 -1.74723 0.00000 0.00000 0.00189 0.00189 -1.74534 D122 -0.62628 0.00000 0.00000 0.00110 0.00110 -0.62518 D123 2.86918 0.00001 0.00000 0.00008 0.00008 2.86926 D124 -0.41793 0.00002 0.00000 0.00566 0.00566 -0.41227 D125 0.26845 0.00001 0.00000 0.00126 0.00126 0.26970 D126 -2.34455 0.00004 0.00000 0.00459 0.00460 -2.33995 D127 1.38439 0.00002 0.00000 0.00459 0.00459 1.38898 D128 -0.06288 0.00001 0.00000 0.00611 0.00611 -0.05677 D129 0.62349 0.00001 0.00000 0.00171 0.00171 0.62520 D130 -1.98950 0.00004 0.00000 0.00505 0.00505 -1.98445 D131 1.73943 0.00002 0.00000 0.00504 0.00504 1.74448 D132 -1.18020 0.00002 0.00000 0.00430 0.00430 -1.17591 D133 -0.49383 0.00001 0.00000 -0.00010 -0.00011 -0.49393 D134 -3.10682 0.00004 0.00000 0.00323 0.00323 -3.10359 D135 0.62211 0.00002 0.00000 0.00323 0.00323 0.62534 D136 1.60763 0.00000 0.00000 0.00526 0.00526 1.61289 D137 2.29401 0.00000 0.00000 0.00086 0.00086 2.29487 D138 -0.31898 0.00003 0.00000 0.00420 0.00420 -0.31479 D139 -2.87323 0.00001 0.00000 0.00419 0.00419 -2.86904 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007440 0.001800 NO RMS Displacement 0.001194 0.001200 YES Predicted change in Energy=-2.364804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219300 1.778651 -3.059512 2 6 0 -0.234305 0.691401 -2.194385 3 6 0 -0.543778 -0.579081 -2.663608 4 1 0 0.057728 2.745443 -2.677254 5 1 0 0.302157 0.773558 -1.265476 6 1 0 -0.511880 -1.409544 -1.980108 7 1 0 -1.282966 -0.681206 -3.436456 8 1 0 -0.939109 1.817352 -3.855919 9 6 0 1.057101 -0.994132 -3.826449 10 6 0 1.071992 0.094015 -4.689345 11 6 0 1.382138 1.363981 -4.220045 12 1 0 0.777544 -1.960093 -4.209278 13 1 0 0.535139 0.013078 -5.618269 14 1 0 1.351847 2.194919 -4.902767 15 1 0 2.121720 1.464289 -3.447885 16 1 0 1.777084 -1.034603 -3.030405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389526 0.000000 3 C 2.412660 1.389269 0.000000 4 H 1.075896 2.130148 3.378529 0.000000 5 H 2.121484 1.075831 2.121323 2.437456 0.000000 6 H 3.378655 2.130008 1.076039 4.251398 2.437066 7 H 2.706357 2.127552 1.074300 3.757096 3.056485 8 H 1.074192 2.127254 2.705695 1.801191 3.056246 9 C 3.147335 2.678131 2.021702 4.037799 3.202070 10 C 2.676152 2.878907 2.677196 3.479557 3.574535 11 C 2.020740 2.677414 3.147560 2.458191 3.200693 12 H 4.036566 3.480524 2.458084 5.000730 4.045344 13 H 3.199010 3.574234 3.200740 4.042686 4.424863 14 H 2.457512 3.480197 4.037611 2.632628 4.043760 15 H 2.393748 2.778393 3.448961 2.548587 2.924180 16 H 3.449752 2.779155 2.393416 4.167691 2.925718 6 7 8 9 10 6 H 0.000000 7 H 1.801666 0.000000 8 H 3.756868 2.556752 0.000000 9 C 2.458301 2.392892 3.448213 0.000000 10 C 3.479843 2.777864 2.776512 1.388840 0.000000 11 C 4.036962 3.449576 2.392973 2.412730 1.388973 12 H 2.633422 2.545291 4.164235 1.076006 2.129912 13 H 4.044295 2.923670 2.921420 2.120740 1.075947 14 H 5.000757 4.167061 2.546944 3.378666 2.130179 15 H 4.165229 4.024321 3.108025 2.705653 2.126217 16 H 2.546185 3.107036 4.024031 1.074104 2.126738 11 12 13 14 15 11 C 0.000000 12 H 3.378626 0.000000 13 H 2.120702 2.436683 0.000000 14 H 1.075865 4.251456 2.437085 0.000000 15 H 1.073906 3.756716 3.055129 1.800890 0.000000 16 H 2.706368 1.801486 3.055667 3.757176 2.556858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975616 -1.207301 0.257016 2 6 0 -1.412855 -0.001650 -0.277783 3 6 0 -0.979057 1.205357 0.256093 4 1 0 -1.299310 -2.127249 -0.197372 5 1 0 -1.805717 -0.002599 -1.279318 6 1 0 -1.303593 2.124145 -0.200375 7 1 0 -0.825265 1.278375 1.316818 8 1 0 -0.821687 -1.278374 1.317743 9 6 0 0.976711 1.207434 -0.256009 10 6 0 1.411996 0.001284 0.277476 11 6 0 0.978662 -1.205295 -0.256971 12 1 0 1.299106 2.126816 0.200706 13 1 0 1.804372 0.001091 1.279326 14 1 0 1.303495 -2.124636 0.197759 15 1 0 0.826018 -1.276702 -1.317572 16 1 0 0.823537 1.280154 -1.316644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901360 4.0321179 2.4706573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7388807206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321060 A.U. after 10 cycles Convg = 0.4591D-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 0.000072631 -0.000146937 0.000036874 2 6 -0.000016862 -0.000099614 -0.000122007 3 6 -0.000059225 0.000152211 0.000150578 4 1 0.000079358 0.000064144 0.000007564 5 1 0.000054505 -0.000014819 -0.000023582 6 1 -0.000013216 0.000006293 -0.000047082 7 1 0.000081756 0.000010601 0.000004500 8 1 0.000018741 -0.000010993 -0.000085475 9 6 0.000089283 -0.000026635 0.000066262 10 6 -0.000180531 -0.000236898 -0.000695633 11 6 -0.000114875 0.000155648 0.000280052 12 1 0.000010994 0.000031380 -0.000002533 13 1 -0.000054976 -0.000003813 0.000069552 14 1 -0.000047909 0.000015820 -0.000106475 15 1 0.000091875 0.000113360 0.000306470 16 1 -0.000011550 -0.000009749 0.000160935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695633 RMS 0.000144313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191866 RMS 0.000031673 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03344 -0.00023 0.00367 0.00566 0.00665 Eigenvalues --- 0.00770 0.00807 0.00867 0.00893 0.00940 Eigenvalues --- 0.01071 0.01110 0.01221 0.01241 0.01248 Eigenvalues --- 0.01485 0.01544 0.01892 0.01994 0.02679 Eigenvalues --- 0.03198 0.03270 0.03702 0.04280 0.04402 Eigenvalues --- 0.04785 0.04951 0.05421 0.12138 0.17101 Eigenvalues --- 0.17546 0.17924 0.18608 0.23023 0.23544 Eigenvalues --- 0.23673 0.25264 0.27169 0.28786 0.30306 Eigenvalues --- 0.30774 0.31529 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.28833 0.27255 -0.20006 0.17977 0.17611 R33 R30 R7 R8 R22 1 0.15472 -0.14870 -0.14777 -0.14614 -0.14331 RFO step: Lambda0=4.748753714D-07 Lambda=-2.51682907D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.01893292 RMS(Int)= 0.00064542 Iteration 2 RMS(Cart)= 0.00032796 RMS(Int)= 0.00040583 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00040583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62582 -0.00004 0.00000 -0.01275 -0.01157 2.61425 R2 2.03315 0.00009 0.00000 -0.00056 -0.00046 2.03269 R3 2.02993 0.00007 0.00000 -0.00463 -0.00469 2.02524 R4 5.05719 0.00005 0.00000 0.06358 0.06351 5.12071 R5 3.81864 -0.00007 0.00000 0.00750 0.00728 3.82592 R6 6.04525 0.00002 0.00000 0.13399 0.13299 6.17824 R7 4.64403 0.00000 0.00000 0.00314 0.00331 4.64734 R8 2.62534 -0.00010 0.00000 -0.00380 -0.00371 2.62162 R9 2.03303 0.00002 0.00000 0.00363 0.00419 2.03722 R10 5.06093 -0.00001 0.00000 -0.03144 -0.03137 5.02956 R11 5.44035 0.00006 0.00000 0.02126 0.02158 5.46192 R12 5.05958 -0.00003 0.00000 0.00461 0.00372 5.06330 R13 5.25040 0.00001 0.00000 0.01917 0.01889 5.26930 R14 5.25184 -0.00001 0.00000 -0.09008 -0.09025 5.16160 R15 2.03342 -0.00002 0.00000 0.00181 0.00185 2.03527 R16 2.03013 0.00000 0.00000 -0.00366 -0.00358 2.02655 R17 3.82046 0.00001 0.00000 -0.00855 -0.00854 3.81192 R18 5.05917 0.00004 0.00000 0.02053 0.02035 5.07951 R19 4.64511 0.00001 0.00000 0.01138 0.01167 4.65678 R20 6.04852 0.00002 0.00000 0.04347 0.04372 6.09224 R21 4.52290 0.00001 0.00000 -0.04913 -0.04926 4.47364 R22 4.64531 -0.00005 0.00000 -0.03615 -0.03583 4.60948 R23 6.05103 0.00000 0.00000 -0.04679 -0.04647 6.00456 R24 6.04843 -0.00003 0.00000 0.03736 0.03673 6.08516 R25 4.64552 -0.00002 0.00000 -0.01428 -0.01437 4.63115 R26 4.52191 -0.00002 0.00000 -0.01308 -0.01296 4.50895 R27 5.24940 -0.00003 0.00000 -0.00955 -0.00974 5.23966 R28 5.24685 0.00000 0.00000 0.11219 0.11218 5.35903 R29 4.52206 -0.00005 0.00000 0.00216 0.00219 4.52425 R30 2.62453 0.00008 0.00000 0.01725 0.01764 2.64217 R31 2.03336 -0.00003 0.00000 0.00292 0.00288 2.03623 R32 2.02976 0.00007 0.00000 0.00775 0.00789 2.03766 R33 2.62478 0.00019 0.00000 0.01263 0.01342 2.63820 R34 2.03325 -0.00008 0.00000 -0.00114 -0.00048 2.03277 R35 2.03309 0.00007 0.00000 0.00153 0.00182 2.03491 R36 2.02939 0.00019 0.00000 0.01033 0.01087 2.04025 A1 2.07680 -0.00001 0.00000 0.00388 0.00301 2.07981 A2 2.07437 0.00001 0.00000 0.00671 0.00725 2.08161 A3 1.63954 0.00000 0.00000 -0.02397 -0.02377 1.61578 A4 2.22235 0.00004 0.00000 0.00246 0.00051 2.22287 A5 1.98622 0.00000 0.00000 0.00240 0.00256 1.98878 A6 2.28869 0.00002 0.00000 -0.03486 -0.03517 2.25352 A7 2.37374 0.00001 0.00000 -0.02016 -0.02166 2.35208 A8 1.52044 -0.00002 0.00000 0.00189 0.00332 1.52376 A9 1.14274 -0.00002 0.00000 0.04082 0.04089 1.18363 A10 1.43661 -0.00003 0.00000 -0.02839 -0.02777 1.40884 A11 0.85177 0.00003 0.00000 -0.01114 -0.01105 0.84072 A12 0.70822 0.00003 0.00000 -0.02192 -0.02154 0.68668 A13 0.85367 0.00003 0.00000 -0.02431 -0.02379 0.82988 A14 2.10329 0.00001 0.00000 0.01988 0.01961 2.12290 A15 2.06285 -0.00001 0.00000 -0.00487 -0.00478 2.05807 A16 1.67884 0.00001 0.00000 0.02025 0.01990 1.69874 A17 1.03827 0.00000 0.00000 -0.02226 -0.02245 1.01581 A18 1.86591 0.00002 0.00000 0.02063 0.02013 1.88603 A19 2.06296 0.00000 0.00000 -0.01067 -0.01064 2.05232 A20 1.67969 0.00003 0.00000 0.00169 0.00145 1.68114 A21 1.86597 0.00006 0.00000 0.01917 0.01887 1.88484 A22 2.13870 0.00002 0.00000 0.00288 0.00283 2.14153 A23 1.51623 -0.00005 0.00000 0.01730 0.01770 1.53393 A24 1.51704 -0.00002 0.00000 -0.01919 -0.01916 1.49788 A25 0.93467 0.00003 0.00000 0.00485 0.00489 0.93956 A26 1.03705 0.00006 0.00000 0.01421 0.01434 1.05139 A27 0.76982 0.00007 0.00000 0.00653 0.00679 0.77660 A28 0.76992 0.00003 0.00000 0.01337 0.01334 0.78326 A29 1.03733 0.00004 0.00000 0.01738 0.01744 1.05476 A30 0.95615 0.00004 0.00000 0.02508 0.02533 0.98148 A31 2.07676 -0.00001 0.00000 -0.00294 -0.00301 2.07374 A32 2.07508 0.00001 0.00000 0.00704 0.00699 2.08207 A33 2.22235 0.00001 0.00000 -0.01222 -0.01234 2.21001 A34 1.63835 0.00002 0.00000 0.00989 0.00982 1.64817 A35 1.98667 0.00000 0.00000 0.00623 0.00617 1.99284 A36 2.28734 0.00001 0.00000 -0.00364 -0.00374 2.28359 A37 1.52066 0.00000 0.00000 -0.00537 -0.00534 1.51532 A38 2.37338 0.00000 0.00000 -0.01498 -0.01494 2.35845 A39 1.49243 -0.00002 0.00000 -0.00695 -0.00691 1.48552 A40 1.43447 -0.00002 0.00000 0.00248 0.00250 1.43696 A41 1.14333 -0.00002 0.00000 -0.00921 -0.00916 1.13417 A42 2.13989 0.00000 0.00000 0.00752 0.00753 2.14741 A43 0.70764 0.00001 0.00000 -0.00441 -0.00418 0.70346 A44 0.85135 0.00000 0.00000 -0.00472 -0.00479 0.84656 A45 0.85880 0.00004 0.00000 0.01136 0.01150 0.87030 A46 0.85301 0.00000 0.00000 -0.00936 -0.00929 0.84371 A47 0.76043 0.00001 0.00000 0.00652 0.00651 0.76694 A48 1.12284 0.00003 0.00000 0.00594 0.00615 1.12899 A49 0.77274 0.00003 0.00000 0.00240 0.00227 0.77500 A50 0.85116 -0.00002 0.00000 0.00340 0.00341 0.85457 A51 0.85901 -0.00001 0.00000 0.00515 0.00516 0.86417 A52 2.28702 -0.00001 0.00000 0.01510 0.01526 2.30227 A53 0.70741 -0.00002 0.00000 0.00590 0.00596 0.71337 A54 0.85280 -0.00002 0.00000 0.00117 0.00117 0.85396 A55 1.12286 -0.00001 0.00000 0.00769 0.00777 1.13063 A56 1.63776 0.00003 0.00000 0.02669 0.02677 1.66453 A57 2.37299 -0.00001 0.00000 0.00744 0.00742 2.38042 A58 1.14406 -0.00001 0.00000 -0.03703 -0.03705 1.10701 A59 0.76055 0.00000 0.00000 0.00366 0.00367 0.76422 A60 2.22167 -0.00002 0.00000 0.01113 0.01078 2.23245 A61 1.52047 0.00002 0.00000 0.00677 0.00700 1.52747 A62 1.43520 -0.00002 0.00000 -0.02392 -0.02376 1.41144 A63 1.49203 0.00000 0.00000 0.01308 0.01322 1.50524 A64 2.14082 -0.00002 0.00000 -0.02527 -0.02521 2.11561 A65 2.07727 -0.00004 0.00000 -0.02131 -0.02162 2.05565 A66 2.07464 0.00005 0.00000 0.01980 0.02003 2.09468 A67 1.98669 0.00000 0.00000 0.00601 0.00626 1.99295 A68 0.93506 -0.00003 0.00000 -0.00584 -0.00570 0.92936 A69 1.03786 -0.00002 0.00000 0.00054 0.00056 1.03842 A70 1.68066 -0.00004 0.00000 -0.02543 -0.02538 1.65529 A71 0.77040 -0.00002 0.00000 -0.00079 -0.00081 0.76959 A72 0.77045 0.00000 0.00000 -0.01087 -0.01061 0.75984 A73 2.13817 0.00000 0.00000 0.03029 0.03015 2.16832 A74 1.03767 -0.00001 0.00000 -0.00520 -0.00501 1.03266 A75 1.68000 -0.00007 0.00000 -0.00871 -0.00934 1.67065 A76 0.95670 -0.00001 0.00000 0.00542 0.00554 0.96224 A77 1.86718 -0.00005 0.00000 -0.01463 -0.01513 1.85205 A78 1.51618 0.00002 0.00000 0.01654 0.01678 1.53295 A79 1.86715 -0.00002 0.00000 -0.01666 -0.01704 1.85012 A80 1.51520 0.00000 0.00000 0.05455 0.05433 1.56953 A81 2.10463 -0.00008 0.00000 -0.01240 -0.01317 2.09145 A82 2.06249 0.00004 0.00000 0.00404 0.00436 2.06685 A83 2.06224 0.00003 0.00000 0.00954 0.01000 2.07224 A84 0.70794 0.00000 0.00000 -0.01122 -0.01068 0.69727 A85 1.68472 -0.00002 0.00000 -0.03177 -0.03169 1.65303 A86 0.85139 0.00001 0.00000 0.00048 0.00054 0.85194 A87 0.85904 0.00002 0.00000 -0.00244 -0.00196 0.85707 A88 2.28779 0.00001 0.00000 -0.00821 -0.00908 2.27871 A89 0.85333 0.00001 0.00000 -0.00976 -0.00957 0.84376 A90 0.76034 0.00004 0.00000 0.00285 0.00283 0.76318 A91 2.22130 0.00002 0.00000 0.02992 0.02881 2.25011 A92 1.51983 0.00001 0.00000 0.02041 0.02181 1.54164 A93 1.43769 -0.00004 0.00000 -0.05967 -0.05959 1.37810 A94 1.12318 0.00002 0.00000 -0.00985 -0.00938 1.11380 A95 1.63874 0.00002 0.00000 -0.00551 -0.00510 1.63364 A96 2.37281 0.00001 0.00000 0.01268 0.01139 2.38420 A97 1.14382 -0.00002 0.00000 0.00892 0.00951 1.15333 A98 1.49364 -0.00001 0.00000 -0.02946 -0.02871 1.46493 A99 2.14235 0.00000 0.00000 -0.03846 -0.03985 2.10249 A100 2.07770 -0.00004 0.00000 -0.02496 -0.02503 2.05267 A101 2.07387 0.00005 0.00000 0.02389 0.02425 2.09812 A102 1.98616 0.00001 0.00000 0.00603 0.00583 1.99199 A103 0.77309 -0.00002 0.00000 -0.00988 -0.00973 0.76337 D1 -3.10399 -0.00001 0.00000 0.04859 0.04893 -3.05506 D2 -0.31588 -0.00001 0.00000 0.06000 0.06020 -0.25568 D3 -2.34126 -0.00001 0.00000 0.06305 0.06350 -2.27775 D4 -1.48852 0.00006 0.00000 0.04957 0.04925 -1.43927 D5 -1.98607 0.00000 0.00000 0.07284 0.07340 -1.91267 D6 0.62554 -0.00002 0.00000 0.02408 0.02405 0.64959 D7 -2.86953 -0.00001 0.00000 0.03549 0.03532 -2.83422 D8 1.38828 -0.00001 0.00000 0.03854 0.03862 1.42690 D9 2.24102 0.00005 0.00000 0.02507 0.02436 2.26538 D10 1.74346 0.00000 0.00000 0.04834 0.04852 1.79198 D11 -0.49286 0.00000 0.00000 -0.00800 -0.00805 -0.50091 D12 2.29525 0.00001 0.00000 0.00341 0.00322 2.29846 D13 0.26987 0.00001 0.00000 0.00646 0.00652 0.27639 D14 1.12261 0.00007 0.00000 -0.00702 -0.00774 1.11488 D15 0.62506 0.00002 0.00000 0.01625 0.01642 0.64147 D16 -1.17537 -0.00001 0.00000 0.05761 0.05758 -1.11779 D17 1.61274 -0.00001 0.00000 0.06902 0.06885 1.68158 D18 -0.41264 -0.00001 0.00000 0.07207 0.07215 -0.34048 D19 0.44010 0.00006 0.00000 0.05859 0.05789 0.49800 D20 -0.05745 0.00000 0.00000 0.08187 0.08205 0.02460 D21 2.55007 0.00000 0.00000 -0.02741 -0.02698 2.52309 D22 3.00874 0.00000 0.00000 -0.02939 -0.02902 2.97972 D23 2.15664 -0.00002 0.00000 -0.04976 -0.04899 2.10765 D24 3.09856 -0.00002 0.00000 0.05271 0.05258 -3.13204 D25 -2.72595 -0.00001 0.00000 0.05073 0.05054 -2.67541 D26 2.70513 -0.00004 0.00000 0.03036 0.03057 2.73570 D27 -1.90590 0.00001 0.00000 0.04490 0.04537 -1.86053 D28 -2.59051 0.00001 0.00000 -0.02003 -0.01965 -2.61016 D29 0.25615 -0.00001 0.00000 0.00123 0.00117 0.25733 D30 2.70700 0.00000 0.00000 -0.05949 -0.05808 2.64892 D31 -1.83853 -0.00002 0.00000 -0.01042 -0.01030 -1.84883 D32 2.06557 0.00003 0.00000 0.03970 0.03994 2.10551 D33 2.66968 0.00003 0.00000 0.05596 0.05645 2.72614 D34 3.10161 0.00001 0.00000 0.00256 0.00247 3.10408 D35 -0.62573 0.00001 0.00000 0.02356 0.02347 -0.60226 D36 1.17270 0.00001 0.00000 0.02452 0.02421 1.19691 D37 0.49253 0.00000 0.00000 0.01728 0.01724 0.50977 D38 0.31352 0.00001 0.00000 -0.01000 -0.00989 0.30363 D39 2.86937 0.00001 0.00000 0.01100 0.01111 2.88047 D40 -1.61539 0.00000 0.00000 0.01196 0.01184 -1.60355 D41 -2.29556 -0.00001 0.00000 0.00472 0.00487 -2.29069 D42 2.33851 0.00001 0.00000 0.00998 0.00986 2.34837 D43 -1.38883 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-0.04453 -0.04482 3.09803 D62 3.14055 -0.00001 0.00000 0.03565 0.03551 -3.10713 D63 -1.69847 -0.00001 0.00000 0.05544 0.05546 -1.64301 D64 -2.41937 -0.00001 0.00000 0.00744 0.00710 -2.41226 D65 1.69630 0.00002 0.00000 0.01109 0.01093 1.70723 D66 3.14047 0.00001 0.00000 0.03087 0.03088 -3.11184 D67 2.41957 0.00001 0.00000 -0.01712 -0.01748 2.40209 D68 2.70469 0.00001 0.00000 0.03500 0.03492 2.73961 D69 1.67669 -0.00002 0.00000 0.02997 0.03019 1.70687 D70 2.15662 -0.00003 0.00000 -0.06102 -0.06059 2.09603 D71 3.09817 0.00002 0.00000 0.05797 0.05777 -3.12725 D72 2.07017 -0.00002 0.00000 0.05294 0.05304 2.12321 D73 2.55011 -0.00003 0.00000 -0.03805 -0.03774 2.51236 D74 -2.72646 0.00002 0.00000 0.05971 0.05926 -2.66720 D75 2.52872 -0.00002 0.00000 0.05468 0.05453 2.58326 D76 3.00866 -0.00003 0.00000 -0.03631 -0.03625 2.97241 D77 1.90378 0.00002 0.00000 0.03173 0.03186 1.93564 D78 -2.54888 -0.00001 0.00000 0.01122 0.01101 -2.53787 D79 -3.00783 -0.00003 0.00000 0.02051 0.02038 -2.98745 D80 -2.15406 0.00000 0.00000 -0.02355 -0.02325 -2.17731 D81 -3.10102 0.00003 0.00000 0.03258 0.03254 -3.06848 D82 2.72322 0.00001 0.00000 0.04186 0.04191 2.76512 D83 -2.70620 0.00004 0.00000 -0.00220 -0.00173 -2.70793 D84 -2.07276 0.00002 0.00000 0.03834 0.03804 -2.03472 D85 -2.53171 0.00000 0.00000 0.04763 0.04741 -2.48430 D86 -1.67794 0.00003 0.00000 0.00357 0.00378 -1.67416 D87 -0.25618 0.00000 0.00000 -0.00094 -0.00093 -0.25711 D88 -2.70442 -0.00001 0.00000 0.00828 0.00836 -2.69606 D89 1.83977 0.00001 0.00000 0.00380 0.00374 1.84351 D90 -2.06723 -0.00001 0.00000 0.02707 0.02713 -2.04009 D91 -2.67176 0.00000 0.00000 0.02253 0.02274 -2.64902 D92 -1.80536 -0.00001 0.00000 0.02580 0.02571 -1.77966 D93 2.02799 0.00000 0.00000 0.00928 0.00920 2.03719 D94 -2.06720 0.00003 0.00000 0.02867 0.02853 -2.03867 D95 -2.67179 0.00002 0.00000 0.02511 0.02499 -2.64680 D96 -1.80527 0.00002 0.00000 0.02444 0.02426 -1.78101 D97 -0.25638 -0.00002 0.00000 0.00873 0.00851 -0.24787 D98 -2.70411 0.00002 0.00000 -0.00459 -0.00501 -2.70912 D99 1.83924 0.00003 0.00000 0.02469 0.02443 1.86367 D100 2.06546 -0.00003 0.00000 0.03899 0.03915 2.10461 D101 2.66951 0.00001 0.00000 0.05408 0.05414 2.72365 D102 1.80344 -0.00002 0.00000 0.04412 0.04441 1.84785 D103 0.25637 0.00001 0.00000 -0.00884 -0.00873 0.24764 D104 2.70635 -0.00003 0.00000 -0.05036 -0.05120 2.65515 D105 -1.83795 -0.00004 0.00000 -0.03648 -0.03637 -1.87432 D106 -2.02738 -0.00002 0.00000 -0.02676 -0.02675 -2.05413 D107 -0.90255 0.00002 0.00000 -0.03446 -0.03461 -0.93716 D108 -0.27043 0.00002 0.00000 0.01502 0.01483 -0.25560 D109 -0.62650 0.00002 0.00000 0.03135 0.03106 -0.59544 D110 0.49367 -0.00001 0.00000 -0.01982 -0.01967 0.47400 D111 -2.29508 0.00002 0.00000 -0.02554 -0.02549 -2.32057 D112 0.40933 0.00003 0.00000 0.03760 0.03764 0.44696 D113 0.05326 0.00004 0.00000 0.05393 0.05387 0.10713 D114 1.17342 0.00000 0.00000 0.00276 0.00314 1.17657 D115 -1.61533 0.00003 0.00000 -0.00296 -0.00268 -1.61801 D116 2.33788 0.00000 0.00000 0.03599 0.03552 2.37340 D117 1.98181 0.00001 0.00000 0.05233 0.05176 2.03357 D118 3.10197 -0.00003 0.00000 0.00116 0.00103 3.10300 D119 0.31323 0.00000 0.00000 -0.00457 -0.00479 0.30843 D120 -1.38927 0.00003 0.00000 0.04624 0.04604 -1.34323 D121 -1.74534 0.00003 0.00000 0.06258 0.06228 -1.68306 D122 -0.62518 0.00000 0.00000 0.01141 0.01155 -0.61362 D123 2.86926 0.00003 0.00000 0.00568 0.00573 2.87499 D124 -0.41227 -0.00002 0.00000 0.06238 0.06348 -0.34879 D125 0.26970 -0.00001 0.00000 0.01669 0.01632 0.28602 D126 -2.33995 0.00000 0.00000 0.03033 0.03052 -2.30943 D127 1.38898 -0.00003 0.00000 0.01925 0.01951 1.40849 D128 -0.05677 -0.00004 0.00000 0.06402 0.06497 0.00819 D129 0.62520 -0.00002 0.00000 0.01832 0.01780 0.64300 D130 -1.98445 -0.00002 0.00000 0.03197 0.03200 -1.95245 D131 1.74448 -0.00004 0.00000 0.02089 0.02099 1.76547 D132 -1.17591 -0.00001 0.00000 0.07418 0.07510 -1.10081 D133 -0.49393 0.00001 0.00000 0.02848 0.02794 -0.46600 D134 -3.10359 0.00001 0.00000 0.04213 0.04214 -3.06145 D135 0.62534 -0.00001 0.00000 0.03105 0.03112 0.65647 D136 1.61289 -0.00003 0.00000 0.07882 0.07981 1.69270 D137 2.29487 -0.00002 0.00000 0.03312 0.03265 2.32751 D138 -0.31479 -0.00001 0.00000 0.04676 0.04684 -0.26794 D139 -2.86904 -0.00004 0.00000 0.03569 0.03583 -2.83321 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.117892 0.001800 NO RMS Displacement 0.018930 0.001200 NO Predicted change in Energy=-7.377059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209523 1.785562 -3.036300 2 6 0 -0.236242 0.682975 -2.201198 3 6 0 -0.554613 -0.581329 -2.675316 4 1 0 0.120113 2.731702 -2.644906 5 1 0 0.294005 0.746111 -1.264694 6 1 0 -0.527648 -1.413809 -1.992517 7 1 0 -1.278343 -0.680417 -3.460459 8 1 0 -0.937497 1.868179 -3.818468 9 6 0 1.060997 -0.993534 -3.810618 10 6 0 1.079883 0.082326 -4.703401 11 6 0 1.365807 1.366787 -4.237106 12 1 0 0.800884 -1.964240 -4.199381 13 1 0 0.570436 -0.024537 -5.644764 14 1 0 1.296755 2.179711 -4.939916 15 1 0 2.106701 1.512213 -3.465363 16 1 0 1.751397 -1.019669 -2.982756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383404 0.000000 3 C 2.419002 1.387304 0.000000 4 H 1.075654 2.126299 3.381177 0.000000 5 H 2.114849 1.078049 2.114735 2.424417 0.000000 6 H 3.380334 2.127197 1.077016 4.246230 2.422827 7 H 2.720908 2.128509 1.072405 3.776687 3.054283 8 H 1.071709 2.124153 2.730107 1.800406 3.049164 9 C 3.152327 2.661530 2.017181 4.015163 3.177479 10 C 2.709761 2.890326 2.687963 3.489664 3.589279 11 C 2.024592 2.679380 3.149977 2.439231 3.220129 12 H 4.053973 3.475070 2.464262 4.993167 4.026825 13 H 3.269385 3.606861 3.223876 4.098634 4.455932 14 H 2.459264 3.477193 4.022352 2.637471 4.070378 15 H 2.371436 2.788392 3.477022 2.471201 2.952241 16 H 3.423068 2.731399 2.367349 4.104634 2.862465 6 7 8 9 10 6 H 0.000000 7 H 1.804511 0.000000 8 H 3.778031 2.596091 0.000000 9 C 2.450698 2.386035 3.490478 0.000000 10 C 3.488763 2.772708 2.835877 1.398174 0.000000 11 C 4.044140 3.433039 2.394131 2.417833 1.396075 12 H 2.634050 2.552918 4.225458 1.077528 2.126102 13 H 4.058913 2.935873 3.031764 2.131595 1.075695 14 H 4.992894 4.123136 2.519242 3.376444 2.121791 15 H 4.203650 4.033134 3.085213 2.737054 2.152131 16 H 2.515942 3.085873 4.033389 1.078281 2.150800 11 12 13 14 15 11 C 0.000000 12 H 3.378802 0.000000 13 H 2.133049 2.429956 0.000000 14 H 1.076827 4.238704 2.425502 0.000000 15 H 1.079656 3.785455 3.077580 1.809937 0.000000 16 H 2.723462 1.809935 3.077538 3.777989 2.601841 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 -1.003811 -1.199519 0.240132 2 6 0 -1.409264 0.023111 -0.264438 3 6 0 -0.959212 1.218801 0.276294 4 1 0 -1.312857 -2.100995 -0.258731 5 1 0 -1.813756 0.047843 -1.263420 6 1 0 -1.276457 2.144237 -0.174138 7 1 0 -0.779656 1.282766 1.331623 8 1 0 -0.869747 -1.311537 1.297505 9 6 0 0.980486 1.194727 -0.276889 10 6 0 1.431067 -0.010697 0.269754 11 6 0 0.962719 -1.222769 -0.240693 12 1 0 1.335328 2.110711 0.165974 13 1 0 1.861696 0.003392 1.255391 14 1 0 1.273963 -2.126613 0.255037 15 1 0 0.793445 -1.336653 -1.300898 16 1 0 0.776134 1.264929 -1.333299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781825 4.0191973 2.4584664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3933251977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618521911 A.U. after 12 cycles Convg = 0.8541D-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 0.000607197 0.001465458 -0.003427627 2 6 0.000980300 -0.000079879 0.007160559 3 6 0.001348722 -0.001926027 -0.002513122 4 1 -0.001814650 0.000243205 0.001094409 5 1 0.000212962 -0.000161470 -0.001425816 6 1 -0.000784880 0.000623528 -0.000663398 7 1 -0.001754430 0.000028893 -0.000104066 8 1 -0.000845042 -0.000270095 -0.001868995 9 6 -0.000997868 0.001949909 -0.003652313 10 6 0.003234264 0.002055297 0.013700503 11 6 0.000134604 -0.003239263 -0.003630282 12 1 0.000567044 -0.000191657 0.002150236 13 1 -0.000412791 0.000435119 0.000935126 14 1 0.001696139 0.001101592 0.001354489 15 1 -0.002203714 -0.002552605 -0.004146820 16 1 0.000032142 0.000517994 -0.004962883 ------------------------------------------------------------------- Cartesian Forces: Max 0.013700503 RMS 0.002899870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003142836 RMS 0.000621542 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03339 -0.00031 0.00409 0.00628 0.00666 Eigenvalues --- 0.00773 0.00806 0.00868 0.00896 0.00966 Eigenvalues --- 0.01107 0.01129 0.01227 0.01247 0.01331 Eigenvalues --- 0.01489 0.01544 0.01888 0.02004 0.02685 Eigenvalues --- 0.03269 0.03285 0.03706 0.04281 0.04497 Eigenvalues --- 0.04790 0.04970 0.05460 0.12103 0.17013 Eigenvalues --- 0.17605 0.17909 0.18733 0.23002 0.23507 Eigenvalues --- 0.23570 0.25229 0.27204 0.28752 0.30385 Eigenvalues --- 0.30794 0.31487 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.29010 0.27228 -0.20316 0.17976 0.17657 R33 R30 R7 R8 R1 1 0.15682 -0.14997 -0.14625 -0.14491 0.14197 RFO step: Lambda0=5.980505282D-07 Lambda=-1.53372409D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.02062701 RMS(Int)= 0.00069925 Iteration 2 RMS(Cart)= 0.00034265 RMS(Int)= 0.00045820 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00045820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00202 0.00000 0.01492 0.01538 2.62963 R2 2.03269 -0.00043 0.00000 0.00247 0.00263 2.03532 R3 2.02524 0.00051 0.00000 0.01088 0.01169 2.03692 R4 5.12071 -0.00118 0.00000 -0.00286 -0.00383 5.11688 R5 3.82592 0.00045 0.00000 0.02799 0.02768 3.85361 R6 6.17824 -0.00118 0.00000 0.02129 0.02123 6.19947 R7 4.64734 -0.00005 0.00000 0.01377 0.01438 4.66172 R8 2.62162 0.00128 0.00000 0.01612 0.01698 2.63860 R9 2.03722 -0.00105 0.00000 -0.00676 -0.00618 2.03104 R10 5.02956 0.00020 0.00000 0.00342 0.00270 5.03226 R11 5.46192 -0.00106 0.00000 -0.01038 -0.01012 5.45181 R12 5.06330 0.00061 0.00000 0.06922 0.06881 5.13211 R13 5.26930 -0.00063 0.00000 0.11071 0.11020 5.37950 R14 5.16160 -0.00019 0.00000 -0.00629 -0.00651 5.15508 R15 2.03527 -0.00090 0.00000 0.00172 0.00166 2.03693 R16 2.02655 0.00007 0.00000 0.00559 0.00566 2.03221 R17 3.81192 0.00029 0.00000 -0.00602 -0.00619 3.80573 R18 5.07951 -0.00107 0.00000 -0.05970 -0.05964 5.01988 R19 4.65678 -0.00055 0.00000 -0.02441 -0.02409 4.63269 R20 6.09224 -0.00099 0.00000 -0.09654 -0.09658 5.99566 R21 4.47364 -0.00003 0.00000 0.04317 0.04269 4.51633 R22 4.60948 0.00113 0.00000 0.04259 0.04327 4.65275 R23 6.00456 -0.00020 0.00000 -0.03910 -0.03932 5.96525 R24 6.08516 0.00001 0.00000 0.08827 0.08820 6.17336 R25 4.63115 0.00031 0.00000 -0.00298 -0.00248 4.62866 R26 4.50895 0.00073 0.00000 0.02480 0.02444 4.53339 R27 5.23966 0.00026 0.00000 -0.06644 -0.06624 5.17341 R28 5.35903 -0.00014 0.00000 0.03829 0.03771 5.39674 R29 4.52425 0.00075 0.00000 -0.00644 -0.00672 4.51753 R30 2.64217 -0.00306 0.00000 -0.02024 -0.01971 2.62245 R31 2.03623 -0.00032 0.00000 -0.00187 -0.00182 2.03441 R32 2.03766 -0.00216 0.00000 -0.01528 -0.01453 2.02312 R33 2.63820 -0.00314 0.00000 -0.02764 -0.02630 2.61190 R34 2.03277 0.00115 0.00000 0.00692 0.00755 2.04032 R35 2.03491 0.00004 0.00000 -0.00026 -0.00040 2.03451 R36 2.04025 -0.00298 0.00000 -0.01771 -0.01760 2.02265 A1 2.07981 -0.00015 0.00000 -0.02368 -0.02377 2.05604 A2 2.08161 0.00008 0.00000 0.01556 0.01560 2.09721 A3 1.61578 -0.00006 0.00000 -0.01569 -0.01533 1.60045 A4 2.22287 -0.00051 0.00000 0.01446 0.01332 2.23619 A5 1.98878 0.00007 0.00000 0.00490 0.00498 1.99376 A6 2.25352 -0.00004 0.00000 -0.00022 -0.00120 2.25232 A7 2.35208 0.00007 0.00000 0.02158 0.02035 2.37243 A8 1.52376 0.00035 0.00000 0.03455 0.03552 1.55928 A9 1.18363 0.00011 0.00000 0.02068 0.02105 1.20468 A10 1.40884 0.00024 0.00000 -0.04226 -0.04181 1.36703 A11 0.84072 -0.00025 0.00000 -0.00166 -0.00148 0.83925 A12 0.68668 -0.00044 0.00000 -0.01240 -0.01191 0.67477 A13 0.82988 -0.00029 0.00000 -0.00902 -0.00875 0.82114 A14 2.12290 -0.00055 0.00000 -0.01762 -0.01809 2.10481 A15 2.05807 0.00016 0.00000 0.00717 0.00732 2.06539 A16 1.69874 -0.00071 0.00000 -0.00192 -0.00252 1.69623 A17 1.01581 -0.00003 0.00000 -0.02992 -0.02972 0.98610 A18 1.88603 -0.00100 0.00000 -0.02081 -0.02139 1.86464 A19 2.05232 0.00028 0.00000 0.00319 0.00313 2.05545 A20 1.68114 -0.00067 0.00000 -0.02683 -0.02730 1.65384 A21 1.88484 -0.00103 0.00000 -0.01944 -0.02042 1.86442 A22 2.14153 -0.00040 0.00000 -0.01087 -0.01088 2.13065 A23 1.53393 0.00063 0.00000 0.02820 0.02829 1.56222 A24 1.49788 0.00059 0.00000 -0.01986 -0.01941 1.47848 A25 0.93956 -0.00085 0.00000 -0.00571 -0.00559 0.93397 A26 1.05139 -0.00115 0.00000 -0.01173 -0.01141 1.03999 A27 0.77660 -0.00117 0.00000 -0.01790 -0.01758 0.75902 A28 0.78326 -0.00107 0.00000 -0.01055 -0.01036 0.77290 A29 1.05476 -0.00113 0.00000 -0.01076 -0.01059 1.04417 A30 0.98148 -0.00109 0.00000 -0.01155 -0.01132 0.97016 A31 2.07374 -0.00001 0.00000 -0.00933 -0.00955 2.06419 A32 2.08207 -0.00005 0.00000 0.00002 0.00039 2.08246 A33 2.21001 -0.00044 0.00000 0.00272 0.00118 2.21118 A34 1.64817 -0.00001 0.00000 0.03027 0.03044 1.67862 A35 1.99284 0.00000 0.00000 0.00125 0.00113 1.99397 A36 2.28359 -0.00027 0.00000 0.00640 0.00646 2.29005 A37 1.51532 0.00013 0.00000 -0.01824 -0.01773 1.49758 A38 2.35845 -0.00017 0.00000 -0.00719 -0.00764 2.35080 A39 1.48552 0.00078 0.00000 0.02700 0.02728 1.51279 A40 1.43696 0.00046 0.00000 0.03252 0.03286 1.46982 A41 1.13417 0.00035 0.00000 -0.01515 -0.01494 1.11923 A42 2.14741 -0.00026 0.00000 0.00990 0.00887 2.15628 A43 0.70346 -0.00045 0.00000 0.01127 0.01140 0.71486 A44 0.84656 -0.00028 0.00000 0.01028 0.01039 0.85695 A45 0.87030 -0.00121 0.00000 -0.00906 -0.00901 0.86130 A46 0.84371 -0.00030 0.00000 0.01270 0.01292 0.85663 A47 0.76694 -0.00048 0.00000 -0.00430 -0.00426 0.76268 A48 1.12899 -0.00096 0.00000 -0.00052 -0.00033 1.12866 A49 0.77500 -0.00061 0.00000 -0.00231 -0.00251 0.77249 A50 0.85457 0.00004 0.00000 0.00098 0.00112 0.85569 A51 0.86417 0.00019 0.00000 0.00225 0.00264 0.86681 A52 2.30227 -0.00005 0.00000 -0.00655 -0.00705 2.29522 A53 0.71337 0.00022 0.00000 0.01124 0.01157 0.72494 A54 0.85396 0.00019 0.00000 0.00784 0.00806 0.86202 A55 1.13063 0.00005 0.00000 0.00861 0.00895 1.13958 A56 1.66453 -0.00031 0.00000 0.00669 0.00700 1.67154 A57 2.38042 -0.00022 0.00000 -0.02251 -0.02326 2.35715 A58 1.10701 0.00029 0.00000 -0.00565 -0.00512 1.10189 A59 0.76422 -0.00025 0.00000 0.00005 -0.00001 0.76421 A60 2.23245 0.00011 0.00000 -0.02006 -0.02055 2.21190 A61 1.52747 -0.00039 0.00000 -0.02797 -0.02751 1.49996 A62 1.41144 0.00075 0.00000 0.05003 0.05033 1.46177 A63 1.50524 -0.00007 0.00000 0.01087 0.01148 1.51672 A64 2.11561 0.00045 0.00000 0.03434 0.03347 2.14908 A65 2.05565 0.00090 0.00000 0.02319 0.02332 2.07897 A66 2.09468 -0.00106 0.00000 -0.02386 -0.02387 2.07080 A67 1.99295 -0.00016 0.00000 0.00012 0.00008 1.99303 A68 0.92936 0.00070 0.00000 0.00707 0.00720 0.93656 A69 1.03842 0.00044 0.00000 0.00668 0.00687 1.04529 A70 1.65529 0.00105 0.00000 0.00885 0.00842 1.66371 A71 0.76959 0.00031 0.00000 0.00914 0.00937 0.77895 A72 0.75984 0.00055 0.00000 0.00617 0.00635 0.76619 A73 2.16832 -0.00015 0.00000 -0.00465 -0.00467 2.16365 A74 1.03266 0.00059 0.00000 0.00908 0.00918 1.04184 A75 1.67065 0.00106 0.00000 0.03552 0.03502 1.70567 A76 0.96224 0.00031 0.00000 0.00686 0.00694 0.96918 A77 1.85205 0.00074 0.00000 0.01844 0.01708 1.86913 A78 1.53295 -0.00045 0.00000 -0.03267 -0.03247 1.50048 A79 1.85012 0.00086 0.00000 0.02141 0.02095 1.87106 A80 1.56953 -0.00063 0.00000 0.01216 0.01277 1.58230 A81 2.09145 0.00143 0.00000 0.03702 0.03687 2.12832 A82 2.06685 -0.00061 0.00000 -0.01756 -0.01750 2.04935 A83 2.07224 -0.00069 0.00000 -0.01421 -0.01430 2.05794 A84 0.69727 0.00032 0.00000 -0.01270 -0.01239 0.68487 A85 1.65303 0.00027 0.00000 0.00104 0.00105 1.65407 A86 0.85194 0.00014 0.00000 -0.01381 -0.01364 0.83830 A87 0.85707 0.00041 0.00000 0.00138 0.00158 0.85865 A88 2.27871 0.00020 0.00000 -0.01714 -0.01714 2.26157 A89 0.84376 0.00026 0.00000 -0.01734 -0.01703 0.82673 A90 0.76318 -0.00014 0.00000 0.00049 0.00059 0.76377 A91 2.25011 0.00002 0.00000 -0.01279 -0.01541 2.23470 A92 1.54164 -0.00031 0.00000 0.02131 0.02220 1.56384 A93 1.37810 0.00054 0.00000 -0.01909 -0.01840 1.35970 A94 1.11380 0.00026 0.00000 -0.00629 -0.00592 1.10788 A95 1.63364 -0.00041 0.00000 -0.04194 -0.04189 1.59175 A96 2.38420 -0.00002 0.00000 0.00089 0.00017 2.38437 A97 1.15333 0.00001 0.00000 0.03467 0.03480 1.18813 A98 1.46493 -0.00007 0.00000 -0.03178 -0.03109 1.43384 A99 2.10249 0.00037 0.00000 -0.00135 -0.00235 2.10014 A100 2.05267 0.00090 0.00000 0.01715 0.01686 2.06953 A101 2.09812 -0.00102 0.00000 -0.01416 -0.01357 2.08454 A102 1.99199 -0.00007 0.00000 0.00211 0.00200 1.99398 A103 0.76337 0.00052 0.00000 0.00540 0.00525 0.76862 D1 -3.05506 0.00005 0.00000 0.02178 0.02206 -3.03300 D2 -0.25568 -0.00026 0.00000 -0.00148 -0.00145 -0.25714 D3 -2.27775 -0.00005 0.00000 0.02531 0.02549 -2.25227 D4 -1.43927 -0.00099 0.00000 -0.01096 -0.01110 -1.45037 D5 -1.91267 -0.00047 0.00000 0.03117 0.03095 -1.88172 D6 0.64959 0.00003 0.00000 0.02647 0.02675 0.67634 D7 -2.83422 -0.00028 0.00000 0.00321 0.00324 -2.83098 D8 1.42690 -0.00007 0.00000 0.02999 0.03017 1.45707 D9 2.26538 -0.00101 0.00000 -0.00627 -0.00642 2.25896 D10 1.79198 -0.00049 0.00000 0.03585 0.03564 1.82761 D11 -0.50091 -0.00004 0.00000 0.01485 0.01470 -0.48621 D12 2.29846 -0.00035 0.00000 -0.00841 -0.00881 2.28965 D13 0.27639 -0.00015 0.00000 0.01837 0.01813 0.29452 D14 1.11488 -0.00109 0.00000 -0.01790 -0.01847 1.09641 D15 0.64147 -0.00056 0.00000 0.02423 0.02359 0.66506 D16 -1.11779 -0.00001 0.00000 0.06348 0.06412 -1.05367 D17 1.68158 -0.00032 0.00000 0.04023 0.04061 1.72219 D18 -0.34048 -0.00012 0.00000 0.06701 0.06755 -0.27294 D19 0.49800 -0.00106 0.00000 0.03074 0.03096 0.52896 D20 0.02460 -0.00053 0.00000 0.07287 0.07301 0.09761 D21 2.52309 -0.00017 0.00000 -0.03145 -0.03119 2.49190 D22 2.97972 -0.00023 0.00000 -0.02577 -0.02550 2.95422 D23 2.10765 0.00014 0.00000 -0.06303 -0.06297 2.04468 D24 -3.13204 0.00032 0.00000 0.06637 0.06629 -3.06576 D25 -2.67541 0.00027 0.00000 0.07205 0.07197 -2.60343 D26 2.73570 0.00064 0.00000 0.03479 0.03450 2.77021 D27 -1.86053 0.00006 0.00000 0.05824 0.05859 -1.80193 D28 -2.61016 0.00007 0.00000 0.00531 0.00518 -2.60497 D29 0.25733 0.00014 0.00000 0.00002 0.00015 0.25748 D30 2.64892 -0.00014 0.00000 -0.04193 -0.04309 2.60582 D31 -1.84883 0.00004 0.00000 -0.02014 -0.01952 -1.86835 D32 2.10551 -0.00060 0.00000 0.05255 0.05303 2.15853 D33 2.72614 -0.00036 0.00000 0.05689 0.05703 2.78317 D34 3.10408 -0.00027 0.00000 0.01222 0.01198 3.11606 D35 -0.60226 -0.00038 0.00000 -0.00283 -0.00279 -0.60504 D36 1.19691 -0.00008 0.00000 0.04650 0.04666 1.24357 D37 0.50977 0.00003 0.00000 -0.00267 -0.00252 0.50725 D38 0.30363 0.00006 0.00000 0.03464 0.03454 0.33817 D39 2.88047 -0.00005 0.00000 0.01959 0.01978 2.90026 D40 -1.60355 0.00025 0.00000 0.06892 0.06923 -1.53431 D41 -2.29069 0.00036 0.00000 0.01975 0.02005 -2.27064 D42 2.34837 -0.00019 0.00000 0.03876 0.03837 2.38674 D43 -1.35797 -0.00030 0.00000 0.02371 0.02361 -1.33436 D44 0.44119 0.00000 0.00000 0.07304 0.07306 0.51425 D45 -0.24595 0.00011 0.00000 0.02387 0.02388 -0.22207 D46 2.00076 0.00034 0.00000 0.05855 0.05786 2.05861 D47 -1.70558 0.00023 0.00000 0.04350 0.04309 -1.66249 D48 0.09358 0.00053 0.00000 0.09283 0.09254 0.18613 D49 -0.59356 0.00063 0.00000 0.04366 0.04336 -0.55020 D50 -2.71413 0.00046 0.00000 0.01841 0.01868 -2.69545 D51 -1.68476 -0.00001 0.00000 0.01689 0.01681 -1.66795 D52 -2.17551 -0.00060 0.00000 -0.05453 -0.05463 -2.23014 D53 -3.07566 0.00037 0.00000 0.05615 0.05640 -3.01926 D54 -2.04629 -0.00010 0.00000 0.05463 0.05453 -1.99176 D55 -2.53705 -0.00068 0.00000 -0.01679 -0.01691 -2.55395 D56 2.75361 0.00068 0.00000 0.06562 0.06584 2.81945 D57 -2.50021 0.00021 0.00000 0.06410 0.06397 -2.43624 D58 -2.99097 -0.00037 0.00000 -0.00733 -0.00747 -2.99843 D59 2.40317 0.00026 0.00000 -0.00124 -0.00104 2.40212 D60 -2.41590 0.00000 0.00000 -0.00381 -0.00378 -2.41968 D61 3.09803 0.00011 0.00000 -0.05754 -0.05745 3.04058 D62 -3.10713 0.00033 0.00000 0.05504 0.05533 -3.05179 D63 -1.64301 0.00007 0.00000 0.05247 0.05260 -1.59041 D64 -2.41226 0.00018 0.00000 -0.00126 -0.00107 -2.41333 D65 1.70723 0.00013 0.00000 0.04864 0.04878 1.75601 D66 -3.11184 -0.00013 0.00000 0.04608 0.04605 -3.06579 D67 2.40209 -0.00002 0.00000 -0.00766 -0.00762 2.39447 D68 2.73961 -0.00049 0.00000 0.01629 0.01664 2.75624 D69 1.70687 -0.00003 0.00000 0.00957 0.01008 1.71695 D70 2.09603 0.00056 0.00000 -0.05455 -0.05394 2.04209 D71 -3.12725 -0.00043 0.00000 0.05532 0.05535 -3.07190 D72 2.12321 0.00003 0.00000 0.04860 0.04879 2.17200 D73 2.51236 0.00062 0.00000 -0.01552 -0.01523 2.49713 D74 -2.66720 -0.00058 0.00000 0.05603 0.05622 -2.61098 D75 2.58326 -0.00011 0.00000 0.04931 0.04966 2.63291 D76 2.97241 0.00048 0.00000 -0.01480 -0.01437 2.95805 D77 1.93564 -0.00007 0.00000 0.04742 0.04726 1.98290 D78 -2.53787 -0.00005 0.00000 -0.00820 -0.00812 -2.54599 D79 -2.98745 -0.00005 0.00000 -0.00492 -0.00502 -2.99247 D80 -2.17731 -0.00025 0.00000 -0.05251 -0.05337 -2.23068 D81 -3.06848 -0.00047 0.00000 0.04286 0.04304 -3.02545 D82 2.76512 -0.00047 0.00000 0.04614 0.04614 2.81127 D83 -2.70793 -0.00067 0.00000 -0.00145 -0.00221 -2.71013 D84 -2.03472 -0.00038 0.00000 0.03691 0.03678 -1.99794 D85 -2.48430 -0.00038 0.00000 0.04018 0.03989 -2.44441 D86 -1.67416 -0.00058 0.00000 -0.00741 -0.00846 -1.68263 D87 -0.25711 -0.00021 0.00000 -0.00071 -0.00089 -0.25800 D88 -2.69606 0.00006 0.00000 -0.02316 -0.02292 -2.71898 D89 1.84351 -0.00032 0.00000 -0.01290 -0.01305 1.83047 D90 -2.04009 0.00042 0.00000 0.03900 0.03886 -2.00123 D91 -2.64902 0.00022 0.00000 0.04267 0.04269 -2.60633 D92 -1.77966 0.00027 0.00000 0.03897 0.03885 -1.74081 D93 2.03719 0.00021 0.00000 0.05741 0.05793 2.09513 D94 -2.03867 -0.00063 0.00000 0.04573 0.04553 -1.99314 D95 -2.64680 -0.00009 0.00000 0.04928 0.04931 -2.59749 D96 -1.78101 -0.00044 0.00000 0.04392 0.04370 -1.73731 D97 -0.24787 0.00029 0.00000 0.00381 0.00384 -0.24403 D98 -2.70912 -0.00068 0.00000 -0.02307 -0.02237 -2.73149 D99 1.86367 -0.00080 0.00000 -0.02570 -0.02599 1.83768 D100 2.10461 0.00062 0.00000 0.04443 0.04483 2.14944 D101 2.72365 0.00003 0.00000 0.04941 0.04965 2.77330 D102 1.84785 0.00038 0.00000 0.04580 0.04615 1.89400 D103 0.24764 -0.00028 0.00000 -0.00392 -0.00382 0.24382 D104 2.65515 0.00075 0.00000 -0.03883 -0.03867 2.61648 D105 -1.87432 0.00066 0.00000 -0.00150 -0.00120 -1.87551 D106 -2.05413 0.00014 0.00000 -0.02743 -0.02745 -2.08158 D107 -0.93716 -0.00026 0.00000 -0.06705 -0.06756 -1.00472 D108 -0.25560 -0.00030 0.00000 0.01517 0.01542 -0.24019 D109 -0.59544 -0.00062 0.00000 0.02173 0.02214 -0.57330 D110 0.47400 0.00013 0.00000 0.01478 0.01494 0.48894 D111 -2.32057 -0.00015 0.00000 0.00108 0.00138 -2.31919 D112 0.44696 -0.00044 0.00000 0.04967 0.04926 0.49622 D113 0.10713 -0.00076 0.00000 0.05623 0.05598 0.16311 D114 1.17657 -0.00001 0.00000 0.04927 0.04878 1.22535 D115 -1.61801 -0.00029 0.00000 0.03557 0.03523 -1.58278 D116 2.37340 -0.00003 0.00000 0.01369 0.01360 2.38700 D117 2.03357 -0.00035 0.00000 0.02025 0.02032 2.05389 D118 3.10300 0.00040 0.00000 0.01329 0.01312 3.11613 D119 0.30843 0.00013 0.00000 -0.00041 -0.00043 0.30800 D120 -1.34323 -0.00066 0.00000 0.01306 0.01289 -1.33034 D121 -1.68306 -0.00098 0.00000 0.01962 0.01961 -1.66345 D122 -0.61362 -0.00023 0.00000 0.01266 0.01241 -0.60121 D123 2.87499 -0.00050 0.00000 -0.00104 -0.00114 2.87385 D124 -0.34879 0.00038 0.00000 0.09526 0.09480 -0.25398 D125 0.28602 0.00027 0.00000 0.02626 0.02658 0.31261 D126 -2.30943 -0.00012 0.00000 0.05466 0.05553 -2.25390 D127 1.40849 0.00025 0.00000 0.04418 0.04476 1.45325 D128 0.00819 0.00064 0.00000 0.11309 0.11256 0.12076 D129 0.64300 0.00053 0.00000 0.04409 0.04434 0.68735 D130 -1.95245 0.00013 0.00000 0.07249 0.07329 -1.87916 D131 1.76547 0.00051 0.00000 0.06201 0.06252 1.82799 D132 -1.10081 0.00001 0.00000 0.06673 0.06560 -1.03521 D133 -0.46600 -0.00011 0.00000 -0.00227 -0.00262 -0.46862 D134 -3.06145 -0.00050 0.00000 0.02613 0.02633 -3.03512 D135 0.65647 -0.00013 0.00000 0.01565 0.01556 0.67203 D136 1.69270 0.00030 0.00000 0.07985 0.07865 1.77135 D137 2.32751 0.00018 0.00000 0.01085 0.01043 2.33794 D138 -0.26794 -0.00021 0.00000 0.03925 0.03938 -0.22856 D139 -2.83321 0.00016 0.00000 0.02877 0.02861 -2.80460 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.118047 0.001800 NO RMS Displacement 0.020642 0.001200 NO Predicted change in Energy=-8.228605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197952 1.789821 -3.016763 2 6 0 -0.245704 0.674073 -2.186571 3 6 0 -0.568398 -0.582540 -2.702723 4 1 0 0.154318 2.715740 -2.594144 5 1 0 0.283572 0.710632 -1.251861 6 1 0 -0.571057 -1.425197 -2.030576 7 1 0 -1.281070 -0.655155 -3.504790 8 1 0 -0.924504 1.910792 -3.803745 9 6 0 1.077173 -0.990773 -3.789579 10 6 0 1.082402 0.076211 -4.676903 11 6 0 1.356962 1.367195 -4.266616 12 1 0 0.834011 -1.974100 -4.154178 13 1 0 0.569241 -0.056824 -5.617489 14 1 0 1.249251 2.167667 -4.978475 15 1 0 2.113108 1.534751 -3.527831 16 1 0 1.771758 -0.984265 -2.974916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391543 0.000000 3 C 2.421559 1.396288 0.000000 4 H 1.077045 2.120032 3.378277 0.000000 5 H 2.124004 1.074780 2.122062 2.416379 0.000000 6 H 3.383506 2.130053 1.077896 4.241596 2.428694 7 H 2.718313 2.139283 1.075400 3.775254 3.064174 8 H 1.077893 2.146042 2.748775 1.809678 3.067889 9 C 3.155137 2.662958 2.013905 4.002369 3.156674 10 C 2.707736 2.884971 2.656404 3.488028 3.573729 11 C 2.039241 2.715795 3.155034 2.462131 3.266801 12 H 4.065189 3.471323 2.451512 4.989017 3.991769 13 H 3.280618 3.601325 3.172769 4.123092 4.441768 14 H 2.466876 3.501491 4.005812 2.680354 4.116204 15 H 2.380598 2.846706 3.514854 2.470499 3.034208 16 H 3.402508 2.727952 2.389938 4.056000 2.838361 6 7 8 9 10 6 H 0.000000 7 H 1.808422 0.000000 8 H 3.794454 2.607796 0.000000 9 C 2.449383 2.398969 3.525052 0.000000 10 C 3.462832 2.737653 2.855831 1.387741 0.000000 11 C 4.063815 3.410205 2.390573 2.421954 1.382158 12 H 2.604841 2.575827 4.278734 1.076566 2.130426 13 H 4.004831 2.871437 3.064711 2.114595 1.079691 14 H 4.991223 4.067259 2.484188 3.379175 2.119663 15 H 4.267061 4.039389 3.073211 2.742252 2.123690 16 H 2.564173 3.115901 4.042047 1.070591 2.120514 11 12 13 14 15 11 C 0.000000 12 H 3.383841 0.000000 13 H 2.114992 2.426382 0.000000 14 H 1.076615 4.243362 2.412283 0.000000 15 H 1.070343 3.786877 3.046851 1.803108 0.000000 16 H 2.714758 1.802721 3.047849 3.771198 2.601476 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990724 -1.220820 0.214812 2 6 0 -1.421317 0.009852 -0.271425 3 6 0 -0.966816 1.199049 0.302039 4 1 0 -1.287452 -2.105311 -0.323383 5 1 0 -1.815168 0.054192 -1.270458 6 1 0 -1.305861 2.131344 -0.119547 7 1 0 -0.779195 1.235249 1.360326 8 1 0 -0.863154 -1.369788 1.274712 9 6 0 0.956320 1.208852 -0.295676 10 6 0 1.414359 0.022327 0.259468 11 6 0 1.003760 -1.211120 -0.209975 12 1 0 1.287807 2.144485 0.121100 13 1 0 1.842539 0.069324 1.249512 14 1 0 1.313930 -2.094022 0.322357 15 1 0 0.871395 -1.356030 -1.262171 16 1 0 0.761667 1.241716 -1.347909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5735737 4.0154213 2.4555648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3742354947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618377493 A.U. after 13 cycles Convg = 0.7212D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002442784 -0.001898349 0.004048005 2 6 -0.001220633 0.001020410 -0.008516704 3 6 0.004275211 0.000768458 0.001846144 4 1 -0.001994934 0.000669097 -0.001386059 5 1 0.000483026 0.000382073 0.000381969 6 1 -0.000917737 0.000398113 -0.001478275 7 1 0.000123525 0.000355187 0.001491221 8 1 0.001884851 -0.001814645 0.002522512 9 6 -0.004058572 -0.000533782 0.003564447 10 6 -0.003419625 -0.000473552 -0.009861397 11 6 0.001350846 0.000791153 0.000056020 12 1 0.000862775 0.000535360 -0.000135858 13 1 -0.000288793 0.000832131 0.002608538 14 1 0.001800557 -0.000262619 0.000427634 15 1 0.001539883 0.000452104 0.002381243 16 1 0.002022405 -0.001221139 0.002050559 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861397 RMS 0.002582673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002752927 RMS 0.000518842 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03347 -0.00080 0.00409 0.00624 0.00664 Eigenvalues --- 0.00774 0.00808 0.00882 0.00914 0.00962 Eigenvalues --- 0.01108 0.01139 0.01232 0.01266 0.01348 Eigenvalues --- 0.01489 0.01543 0.01892 0.02001 0.02682 Eigenvalues --- 0.03272 0.03371 0.03701 0.04294 0.04594 Eigenvalues --- 0.04818 0.05065 0.05480 0.12104 0.17021 Eigenvalues --- 0.17673 0.17948 0.19178 0.23055 0.23434 Eigenvalues --- 0.23559 0.25284 0.27187 0.28817 0.30286 Eigenvalues --- 0.30737 0.31434 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R21 R26 1 -0.29432 0.27161 -0.20291 0.17137 0.17105 R33 R30 R7 R22 R8 1 0.15861 -0.14863 -0.14775 -0.14596 -0.14504 RFO step: Lambda0=1.041846883D-04 Lambda=-1.43336685D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.02530882 RMS(Int)= 0.00101934 Iteration 2 RMS(Cart)= 0.00049518 RMS(Int)= 0.00063669 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00063669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62963 -0.00275 0.00000 -0.00198 -0.00056 2.62907 R2 2.03532 -0.00034 0.00000 -0.00213 -0.00198 2.03334 R3 2.03692 -0.00184 0.00000 -0.00339 -0.00265 2.03427 R4 5.11688 0.00076 0.00000 -0.04212 -0.04326 5.07362 R5 3.85361 0.00083 0.00000 -0.02180 -0.02211 3.83149 R6 6.19947 -0.00029 0.00000 -0.09790 -0.09866 6.10081 R7 4.66172 0.00085 0.00000 -0.01315 -0.01239 4.64933 R8 2.63860 -0.00172 0.00000 -0.00472 -0.00382 2.63478 R9 2.03104 0.00105 0.00000 -0.00218 -0.00108 2.02996 R10 5.03226 -0.00071 0.00000 0.02454 0.02403 5.05629 R11 5.45181 -0.00007 0.00000 -0.00610 -0.00612 5.44569 R12 5.13211 -0.00063 0.00000 -0.04498 -0.04612 5.08599 R13 5.37950 0.00036 0.00000 -0.09258 -0.09302 5.28647 R14 5.15508 0.00060 0.00000 0.06249 0.06208 5.21717 R15 2.03693 -0.00058 0.00000 -0.00235 -0.00232 2.03461 R16 2.03221 -0.00013 0.00000 -0.00123 -0.00097 2.03124 R17 3.80573 -0.00059 0.00000 0.00622 0.00629 3.81201 R18 5.01988 0.00029 0.00000 0.02801 0.02738 5.04725 R19 4.63269 -0.00014 0.00000 0.00970 0.01029 4.64298 R20 5.99566 -0.00044 0.00000 0.04960 0.04974 6.04540 R21 4.51633 0.00037 0.00000 -0.00991 -0.00974 4.50659 R22 4.65275 0.00030 0.00000 -0.01555 -0.01462 4.63814 R23 5.96525 -0.00032 0.00000 0.06472 0.06469 6.02994 R24 6.17336 -0.00028 0.00000 -0.08390 -0.08451 6.08885 R25 4.62866 -0.00100 0.00000 0.01002 0.01043 4.63910 R26 4.53339 -0.00045 0.00000 -0.01404 -0.01384 4.51955 R27 5.17341 -0.00017 0.00000 0.05735 0.05681 5.23023 R28 5.39674 -0.00080 0.00000 -0.10042 -0.10117 5.29557 R29 4.51753 -0.00029 0.00000 0.00586 0.00604 4.52356 R30 2.62245 0.00202 0.00000 -0.00139 -0.00056 2.62189 R31 2.03441 -0.00053 0.00000 -0.00086 -0.00088 2.03353 R32 2.02312 0.00152 0.00000 0.00225 0.00252 2.02564 R33 2.61190 0.00163 0.00000 0.00053 0.00227 2.61417 R34 2.04032 -0.00188 0.00000 -0.00340 -0.00218 2.03815 R35 2.03451 -0.00084 0.00000 -0.00113 -0.00102 2.03349 R36 2.02265 0.00159 0.00000 0.00158 0.00241 2.02506 A1 2.05604 0.00046 0.00000 0.01452 0.01400 2.07005 A2 2.09721 -0.00051 0.00000 -0.01196 -0.01140 2.08581 A3 1.60045 -0.00012 0.00000 0.02915 0.02967 1.63012 A4 2.23619 -0.00004 0.00000 -0.00527 -0.00818 2.22801 A5 1.99376 -0.00003 0.00000 -0.00586 -0.00576 1.98800 A6 2.25232 0.00027 0.00000 0.01942 0.01824 2.27056 A7 2.37243 0.00003 0.00000 -0.00382 -0.00626 2.36616 A8 1.55928 -0.00019 0.00000 -0.03481 -0.03290 1.52638 A9 1.20468 -0.00018 0.00000 -0.04095 -0.04056 1.16412 A10 1.36703 0.00031 0.00000 0.04519 0.04613 1.41316 A11 0.83925 -0.00003 0.00000 0.00711 0.00747 0.84671 A12 0.67477 0.00022 0.00000 0.01920 0.02008 0.69484 A13 0.82114 0.00016 0.00000 0.01826 0.01897 0.84010 A14 2.10481 0.00082 0.00000 -0.00346 -0.00416 2.10065 A15 2.06539 -0.00032 0.00000 -0.00065 -0.00035 2.06504 A16 1.69623 0.00086 0.00000 -0.01302 -0.01388 1.68234 A17 0.98610 0.00041 0.00000 0.03556 0.03571 1.02180 A18 1.86464 0.00093 0.00000 0.00249 0.00132 1.86596 A19 2.05545 -0.00036 0.00000 0.00610 0.00631 2.06176 A20 1.65384 0.00056 0.00000 0.01646 0.01589 1.66973 A21 1.86442 0.00057 0.00000 0.00120 0.00016 1.86458 A22 2.13065 0.00017 0.00000 0.00456 0.00443 2.13508 A23 1.56222 -0.00052 0.00000 -0.03263 -0.03216 1.53006 A24 1.47848 -0.00047 0.00000 0.02801 0.02837 1.50685 A25 0.93397 0.00059 0.00000 -0.00068 -0.00033 0.93364 A26 1.03999 0.00063 0.00000 -0.00182 -0.00131 1.03868 A27 0.75902 0.00064 0.00000 0.00555 0.00612 0.76514 A28 0.77290 0.00070 0.00000 -0.00319 -0.00297 0.76993 A29 1.04417 0.00064 0.00000 -0.00476 -0.00444 1.03973 A30 0.97016 0.00047 0.00000 -0.00798 -0.00752 0.96264 A31 2.06419 0.00040 0.00000 0.00604 0.00594 2.07013 A32 2.08246 -0.00040 0.00000 -0.00418 -0.00380 2.07866 A33 2.21118 0.00035 0.00000 0.01091 0.00950 2.22069 A34 1.67862 -0.00020 0.00000 -0.02805 -0.02785 1.65077 A35 1.99397 -0.00030 0.00000 -0.00441 -0.00457 1.98940 A36 2.29005 0.00038 0.00000 -0.00104 -0.00120 2.28885 A37 1.49758 -0.00004 0.00000 0.01898 0.01937 1.51695 A38 2.35080 0.00024 0.00000 0.01696 0.01650 2.36731 A39 1.51279 -0.00022 0.00000 -0.01553 -0.01520 1.49759 A40 1.46982 0.00011 0.00000 -0.02782 -0.02752 1.44230 A41 1.11923 0.00011 0.00000 0.01939 0.01964 1.13888 A42 2.15628 0.00041 0.00000 -0.01078 -0.01148 2.14480 A43 0.71486 0.00027 0.00000 -0.00890 -0.00843 0.70643 A44 0.85695 0.00020 0.00000 -0.00472 -0.00453 0.85242 A45 0.86130 0.00077 0.00000 -0.00238 -0.00203 0.85926 A46 0.85663 0.00030 0.00000 -0.00597 -0.00566 0.85098 A47 0.76268 0.00012 0.00000 -0.00045 -0.00052 0.76216 A48 1.12866 0.00052 0.00000 -0.00673 -0.00623 1.12243 A49 0.77249 0.00041 0.00000 -0.00009 -0.00018 0.77231 A50 0.85569 -0.00020 0.00000 -0.00332 -0.00313 0.85256 A51 0.86681 -0.00038 0.00000 -0.00427 -0.00392 0.86289 A52 2.29522 0.00008 0.00000 -0.00134 -0.00165 2.29357 A53 0.72494 -0.00026 0.00000 -0.01280 -0.01233 0.71261 A54 0.86202 -0.00021 0.00000 -0.00709 -0.00674 0.85527 A55 1.13958 -0.00019 0.00000 -0.01140 -0.01093 1.12865 A56 1.67154 0.00012 0.00000 -0.02611 -0.02585 1.64569 A57 2.35715 0.00014 0.00000 0.01695 0.01621 2.37337 A58 1.10189 0.00022 0.00000 0.02542 0.02564 1.12753 A59 0.76421 -0.00009 0.00000 -0.00164 -0.00170 0.76251 A60 2.21190 -0.00031 0.00000 0.01059 0.00938 2.22129 A61 1.49996 0.00036 0.00000 0.01860 0.01906 1.51902 A62 1.46177 0.00006 0.00000 -0.02556 -0.02529 1.43648 A63 1.51672 0.00034 0.00000 -0.01693 -0.01647 1.50026 A64 2.14908 0.00004 0.00000 -0.00975 -0.01047 2.13861 A65 2.07897 -0.00033 0.00000 -0.00136 -0.00143 2.07754 A66 2.07080 0.00046 0.00000 0.00054 0.00087 2.07168 A67 1.99303 -0.00022 0.00000 -0.00234 -0.00248 1.99055 A68 0.93656 -0.00073 0.00000 -0.00062 -0.00029 0.93627 A69 1.04529 -0.00064 0.00000 -0.00493 -0.00459 1.04070 A70 1.66371 -0.00088 0.00000 0.01379 0.01335 1.67705 A71 0.77895 -0.00042 0.00000 -0.00526 -0.00498 0.77397 A72 0.76619 -0.00085 0.00000 0.00407 0.00447 0.77066 A73 2.16365 -0.00017 0.00000 -0.00951 -0.00967 2.15398 A74 1.04184 -0.00083 0.00000 -0.00158 -0.00121 1.04063 A75 1.70567 -0.00061 0.00000 -0.01426 -0.01530 1.69037 A76 0.96918 -0.00066 0.00000 -0.00749 -0.00712 0.96206 A77 1.86913 -0.00042 0.00000 0.00251 0.00112 1.87025 A78 1.50048 0.00028 0.00000 0.01747 0.01788 1.51836 A79 1.87106 -0.00103 0.00000 -0.00081 -0.00173 1.86933 A80 1.58230 0.00045 0.00000 -0.04236 -0.04196 1.54034 A81 2.12832 -0.00089 0.00000 -0.01003 -0.01073 2.11759 A82 2.04935 0.00041 0.00000 0.00699 0.00720 2.05655 A83 2.05794 0.00039 0.00000 0.00106 0.00135 2.05928 A84 0.68487 -0.00042 0.00000 0.01528 0.01606 0.70094 A85 1.65407 0.00001 0.00000 0.01808 0.01822 1.67229 A86 0.83830 -0.00044 0.00000 0.00927 0.00953 0.84783 A87 0.85865 -0.00096 0.00000 0.00098 0.00163 0.86028 A88 2.26157 -0.00020 0.00000 0.01873 0.01781 2.27938 A89 0.82673 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-0.08559 -0.08567 0.07744 D114 1.22535 0.00011 0.00000 -0.04361 -0.04430 1.18105 D115 -1.58278 0.00032 0.00000 -0.03723 -0.03736 -1.62013 D116 2.38700 0.00003 0.00000 -0.03286 -0.03315 2.35385 D117 2.05389 0.00039 0.00000 -0.05016 -0.05018 2.00371 D118 3.11613 0.00007 0.00000 -0.00817 -0.00880 3.10732 D119 0.30800 0.00028 0.00000 -0.00180 -0.00187 0.30614 D120 -1.33034 -0.00020 0.00000 -0.03949 -0.03956 -1.36990 D121 -1.66345 0.00015 0.00000 -0.05679 -0.05660 -1.72005 D122 -0.60121 -0.00017 0.00000 -0.01481 -0.01522 -0.61643 D123 2.87385 0.00005 0.00000 -0.00843 -0.00828 2.86556 D124 -0.25398 -0.00062 0.00000 -0.10944 -0.10899 -0.36297 D125 0.31261 -0.00036 0.00000 -0.02887 -0.02913 0.28348 D126 -2.25390 -0.00012 0.00000 -0.05911 -0.05846 -2.31236 D127 1.45325 -0.00030 0.00000 -0.04825 -0.04794 1.40531 D128 0.12076 -0.00078 0.00000 -0.12211 -0.12204 -0.00128 D129 0.68735 -0.00052 0.00000 -0.04154 -0.04218 0.64517 D130 -1.87916 -0.00028 0.00000 -0.07178 -0.07151 -1.95067 D131 1.82799 -0.00046 0.00000 -0.06092 -0.06099 1.76700 D132 -1.03521 -0.00033 0.00000 -0.09430 -0.09381 -1.12902 D133 -0.46862 -0.00007 0.00000 -0.01374 -0.01395 -0.48257 D134 -3.03512 0.00017 0.00000 -0.04397 -0.04329 -3.07841 D135 0.67203 -0.00001 0.00000 -0.03311 -0.03276 0.63926 D136 1.77135 -0.00054 0.00000 -0.09964 -0.09970 1.67165 D137 2.33794 -0.00028 0.00000 -0.01908 -0.01984 2.31810 D138 -0.22856 -0.00004 0.00000 -0.04931 -0.04918 -0.27774 D139 -2.80460 -0.00022 0.00000 -0.03845 -0.03865 -2.84325 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.130487 0.001800 NO RMS Displacement 0.025283 0.001200 NO Predicted change in Energy=-9.806290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214386 1.782029 -3.045940 2 6 0 -0.237311 0.686733 -2.188408 3 6 0 -0.550257 -0.582139 -2.674215 4 1 0 0.091466 2.736475 -2.654456 5 1 0 0.297545 0.755641 -1.259376 6 1 0 -0.527353 -1.415258 -1.992598 7 1 0 -1.282364 -0.676829 -3.455514 8 1 0 -0.936893 1.848005 -3.841215 9 6 0 1.060534 -0.993587 -3.816706 10 6 0 1.076820 0.090261 -4.682737 11 6 0 1.374358 1.364712 -4.234491 12 1 0 0.793100 -1.963389 -4.198744 13 1 0 0.554038 -0.007060 -5.621074 14 1 0 1.318302 2.185862 -4.927682 15 1 0 2.116299 1.487488 -3.471068 16 1 0 1.769214 -1.020914 -3.012935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.416667 1.394267 0.000000 4 H 1.075999 2.127613 3.380148 0.000000 5 H 2.123054 1.074206 2.123721 2.431546 0.000000 6 H 3.380846 2.130922 1.076667 4.249456 2.435338 7 H 2.711882 2.134712 1.074884 3.765600 3.061226 8 H 1.076490 2.137695 2.723413 1.804245 3.063166 9 C 3.150165 2.675673 2.017231 4.025329 3.190906 10 C 2.684845 2.881735 2.670892 3.476679 3.573430 11 C 2.027539 2.691392 3.151005 2.454395 3.222080 12 H 4.046250 3.482290 2.456959 4.996582 4.034672 13 H 3.228410 3.590373 3.199088 4.067159 4.435303 14 H 2.460318 3.488687 4.028828 2.641184 4.067424 15 H 2.387379 2.797482 3.468263 2.515307 2.955511 16 H 3.433984 2.760805 2.384785 4.130535 2.897745 6 7 8 9 10 6 H 0.000000 7 H 1.804284 0.000000 8 H 3.772796 2.577382 0.000000 9 C 2.454905 2.391645 3.473465 0.000000 10 C 3.475170 2.767717 2.802296 1.387444 0.000000 11 C 4.046087 3.439893 2.393767 2.415492 1.383357 12 H 2.628902 2.552485 4.200884 1.076099 2.128902 13 H 4.039587 2.917296 2.971875 2.117904 1.078540 14 H 4.998922 4.138326 2.525958 3.377811 2.123641 15 H 4.195319 4.029320 3.096605 2.718426 2.121533 16 H 2.543780 3.102644 4.029859 1.071925 2.121876 11 12 13 14 15 11 C 0.000000 12 H 3.378667 0.000000 13 H 2.115962 2.430513 0.000000 14 H 1.076077 4.245405 2.423593 0.000000 15 H 1.071618 3.766818 3.049075 1.801734 0.000000 16 H 2.709118 1.801999 3.050728 3.762046 2.573410 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972308 -1.218052 0.246357 2 6 0 -1.417632 -0.008261 -0.276761 3 6 0 -0.982780 1.198479 0.269739 4 1 0 -1.275913 -2.130756 -0.235897 5 1 0 -1.810324 0.000866 -1.276575 6 1 0 -1.319048 2.118087 -0.177985 7 1 0 -0.818760 1.263138 1.330066 8 1 0 -0.824312 -1.314146 1.308287 9 6 0 0.962023 1.214992 -0.265697 10 6 0 1.412059 0.015935 0.267906 11 6 0 0.995211 -1.200165 -0.242991 12 1 0 1.285181 2.139264 0.180712 13 1 0 1.825029 0.031618 1.264128 14 1 0 1.322328 -2.105596 0.237771 15 1 0 0.845166 -1.296395 -1.299680 16 1 0 0.791212 1.276351 -1.322144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849505 4.0268576 2.4642186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6206517792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619133470 A.U. after 12 cycles Convg = 0.4086D-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 -0.001205235 -0.001334167 0.002203960 2 6 -0.001668115 -0.000252387 -0.006228419 3 6 0.001989538 0.001666932 0.000894788 4 1 -0.000807660 0.000448384 -0.000204882 5 1 0.000619991 0.000158656 0.000801572 6 1 -0.000370692 -0.000004786 -0.000634923 7 1 -0.000005462 0.000390052 0.000853774 8 1 0.001160152 -0.000974126 0.001539220 9 6 -0.001649600 -0.000568423 0.002780220 10 6 -0.002647490 -0.001551268 -0.007206235 11 6 0.000943854 0.001904515 0.000489604 12 1 0.000337834 0.000134982 0.000047092 13 1 0.000061608 0.000329428 0.001773143 14 1 0.000690151 -0.000046148 0.000154627 15 1 0.001097197 0.000543600 0.001584808 16 1 0.001453929 -0.000845244 0.001151653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007206235 RMS 0.001792556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001937866 RMS 0.000375930 Search for a saddle point. Step number 19 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 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03330 0.00097 0.00201 0.00500 0.00653 Eigenvalues --- 0.00779 0.00809 0.00842 0.00911 0.00917 Eigenvalues --- 0.01099 0.01115 0.01225 0.01238 0.01391 Eigenvalues --- 0.01486 0.01545 0.01892 0.01997 0.02677 Eigenvalues --- 0.03268 0.03361 0.03704 0.04292 0.04651 Eigenvalues --- 0.04847 0.05216 0.05509 0.12135 0.17072 Eigenvalues --- 0.17687 0.18063 0.20143 0.23038 0.23533 Eigenvalues --- 0.23630 0.25265 0.27258 0.28844 0.30339 Eigenvalues --- 0.30782 0.31545 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R26 R21 1 -0.29237 0.27325 -0.19944 0.17137 0.16987 R33 R30 R22 R7 R8 1 0.15515 -0.14948 -0.14895 -0.14791 -0.14425 RFO step: Lambda0=1.262400568D-05 Lambda=-7.88438479D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.01474681 RMS(Int)= 0.00048848 Iteration 2 RMS(Cart)= 0.00026786 RMS(Int)= 0.00027487 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 -0.00184 0.00000 -0.01782 -0.01736 2.61171 R2 2.03334 0.00019 0.00000 0.00276 0.00292 2.03627 R3 2.03427 -0.00100 0.00000 -0.00792 -0.00765 2.02662 R4 5.07362 0.00064 0.00000 -0.00696 -0.00704 5.06659 R5 3.83149 0.00032 0.00000 0.00037 0.00051 3.83200 R6 6.10081 -0.00005 0.00000 -0.09265 -0.09285 6.00796 R7 4.64933 0.00050 0.00000 -0.01626 -0.01618 4.63315 R8 2.63478 -0.00155 0.00000 -0.02108 -0.02101 2.61377 R9 2.02996 0.00113 0.00000 0.01116 0.01154 2.04149 R10 5.05629 -0.00052 0.00000 -0.01111 -0.01125 5.04504 R11 5.44569 -0.00002 0.00000 -0.01195 -0.01219 5.43350 R12 5.08599 -0.00039 0.00000 -0.01041 -0.01058 5.07541 R13 5.28647 0.00042 0.00000 0.02140 0.02148 5.30796 R14 5.21717 0.00045 0.00000 0.07275 0.07292 5.29008 R15 2.03461 -0.00005 0.00000 0.00021 0.00011 2.03471 R16 2.03124 -0.00007 0.00000 -0.00073 -0.00059 2.03065 R17 3.81201 -0.00029 0.00000 0.00114 0.00131 3.81333 R18 5.04725 0.00021 0.00000 -0.01979 -0.01998 5.02728 R19 4.64298 0.00003 0.00000 -0.03692 -0.03675 4.60623 R20 6.04540 -0.00033 0.00000 -0.10848 -0.10876 5.93664 R21 4.50659 0.00038 0.00000 0.09308 0.09277 4.59936 R22 4.63814 0.00011 0.00000 0.06917 0.06906 4.70720 R23 6.02994 -0.00011 0.00000 -0.01946 -0.01962 6.01032 R24 6.08885 -0.00005 0.00000 -0.01583 -0.01592 6.07293 R25 4.63910 -0.00056 0.00000 0.00616 0.00641 4.64551 R26 4.51955 -0.00018 0.00000 0.02158 0.02184 4.54140 R27 5.23023 -0.00016 0.00000 -0.02955 -0.02990 5.20033 R28 5.29557 -0.00038 0.00000 -0.06265 -0.06303 5.23254 R29 4.52356 -0.00028 0.00000 -0.02275 -0.02243 4.50113 R30 2.62189 0.00159 0.00000 0.01379 0.01397 2.63586 R31 2.03353 -0.00024 0.00000 -0.00105 -0.00097 2.03256 R32 2.02564 0.00084 0.00000 0.00454 0.00526 2.03091 R33 2.61417 0.00194 0.00000 0.02562 0.02554 2.63971 R34 2.03815 -0.00139 0.00000 -0.01953 -0.01889 2.01926 R35 2.03349 -0.00035 0.00000 -0.00188 -0.00174 2.03175 R36 2.02506 0.00104 0.00000 0.00611 0.00625 2.03132 A1 2.07005 0.00023 0.00000 -0.00709 -0.00793 2.06212 A2 2.08581 -0.00035 0.00000 -0.01595 -0.01608 2.06973 A3 1.63012 -0.00015 0.00000 -0.00519 -0.00561 1.62451 A4 2.22801 0.00014 0.00000 0.00362 0.00318 2.23119 A5 1.98800 0.00004 0.00000 0.00689 0.00728 1.99528 A6 2.27056 0.00026 0.00000 0.04966 0.04976 2.32033 A7 2.36616 0.00014 0.00000 0.05478 0.05437 2.42053 A8 1.52638 -0.00015 0.00000 0.02500 0.02541 1.55179 A9 1.16412 -0.00011 0.00000 -0.03565 -0.03557 1.12855 A10 1.41316 0.00014 0.00000 0.00382 0.00425 1.41741 A11 0.84671 0.00019 0.00000 0.01158 0.01160 0.85831 A12 0.69484 0.00027 0.00000 0.02346 0.02333 0.71817 A13 0.84010 0.00029 0.00000 0.02866 0.02884 0.86894 A14 2.10065 0.00063 0.00000 0.00612 0.00625 2.10690 A15 2.06504 -0.00027 0.00000 -0.00501 -0.00505 2.06000 A16 1.68234 0.00066 0.00000 0.00588 0.00579 1.68814 A17 1.02180 0.00019 0.00000 0.00988 0.00992 1.03173 A18 1.86596 0.00064 0.00000 -0.00898 -0.00917 1.85679 A19 2.06176 -0.00027 0.00000 -0.00259 -0.00271 2.05905 A20 1.66973 0.00055 0.00000 0.00371 0.00361 1.67334 A21 1.86458 0.00053 0.00000 -0.00633 -0.00654 1.85805 A22 2.13508 0.00011 0.00000 0.00195 0.00203 2.13711 A23 1.53006 -0.00042 0.00000 -0.00807 -0.00799 1.52207 A24 1.50685 -0.00034 0.00000 -0.00629 -0.00602 1.50082 A25 0.93364 0.00057 0.00000 0.00223 0.00194 0.93559 A26 1.03868 0.00057 0.00000 -0.00907 -0.00941 1.02927 A27 0.76514 0.00057 0.00000 0.00338 0.00342 0.76856 A28 0.76993 0.00048 0.00000 -0.00144 -0.00145 0.76848 A29 1.03973 0.00053 0.00000 -0.01150 -0.01182 1.02791 A30 0.96264 0.00044 0.00000 -0.02330 -0.02343 0.93921 A31 2.07013 0.00020 0.00000 0.00444 0.00439 2.07452 A32 2.07866 -0.00023 0.00000 -0.01148 -0.01152 2.06714 A33 2.22069 0.00031 0.00000 0.00691 0.00654 2.22723 A34 1.65077 -0.00008 0.00000 0.00178 0.00151 1.65228 A35 1.98940 -0.00016 0.00000 -0.00218 -0.00220 1.98721 A36 2.28885 0.00022 0.00000 0.01090 0.01081 2.29967 A37 1.51695 -0.00013 0.00000 -0.00968 -0.00963 1.50732 A38 2.36731 0.00014 0.00000 0.01569 0.01536 2.38267 A39 1.49759 -0.00023 0.00000 0.01676 0.01688 1.51447 A40 1.44230 0.00006 0.00000 0.01854 0.01889 1.46119 A41 1.13888 0.00006 0.00000 -0.01477 -0.01466 1.12422 A42 2.14480 0.00022 0.00000 0.00166 0.00138 2.14619 A43 0.70643 0.00025 0.00000 0.02438 0.02428 0.73071 A44 0.85242 0.00019 0.00000 0.01070 0.01071 0.86313 A45 0.85926 0.00053 0.00000 -0.00143 -0.00154 0.85772 A46 0.85098 0.00027 0.00000 0.02657 0.02677 0.87775 A47 0.76216 0.00006 0.00000 -0.00713 -0.00731 0.75485 A48 1.12243 0.00034 0.00000 0.01185 0.01151 1.13393 A49 0.77231 0.00040 0.00000 0.00243 0.00220 0.77451 A50 0.85256 -0.00017 0.00000 -0.00228 -0.00231 0.85024 A51 0.86289 -0.00032 0.00000 -0.00781 -0.00778 0.85511 A52 2.29357 -0.00008 0.00000 -0.02606 -0.02603 2.26754 A53 0.71261 -0.00020 0.00000 0.00071 0.00081 0.71342 A54 0.85527 -0.00021 0.00000 0.00071 0.00071 0.85599 A55 1.12865 -0.00013 0.00000 -0.00287 -0.00278 1.12587 A56 1.64569 0.00014 0.00000 0.00470 0.00478 1.65046 A57 2.37337 -0.00002 0.00000 -0.03014 -0.03017 2.34320 A58 1.12753 0.00014 0.00000 0.03857 0.03885 1.16638 A59 0.76251 0.00000 0.00000 -0.00299 -0.00303 0.75948 A60 2.22129 -0.00025 0.00000 -0.01593 -0.01631 2.20498 A61 1.51902 0.00019 0.00000 -0.03018 -0.03006 1.48896 A62 1.43648 0.00008 0.00000 0.05647 0.05660 1.49308 A63 1.50026 0.00020 0.00000 -0.00896 -0.00868 1.49158 A64 2.13861 0.00010 0.00000 0.05057 0.05055 2.18916 A65 2.07754 -0.00025 0.00000 0.01164 0.01122 2.08876 A66 2.07168 0.00033 0.00000 -0.00388 -0.00397 2.06771 A67 1.99055 -0.00010 0.00000 -0.01522 -0.01471 1.97585 A68 0.93627 -0.00055 0.00000 -0.00304 -0.00290 0.93337 A69 1.04070 -0.00046 0.00000 -0.00403 -0.00388 1.03682 A70 1.67705 -0.00063 0.00000 -0.00340 -0.00347 1.67358 A71 0.77397 -0.00034 0.00000 -0.00365 -0.00360 0.77037 A72 0.77066 -0.00055 0.00000 -0.00292 -0.00286 0.76780 A73 2.15398 -0.00012 0.00000 -0.05820 -0.05803 2.09595 A74 1.04063 -0.00057 0.00000 -0.00361 -0.00344 1.03720 A75 1.69037 -0.00054 0.00000 -0.00372 -0.00380 1.68657 A76 0.96206 -0.00045 0.00000 -0.00713 -0.00692 0.95513 A77 1.87025 -0.00040 0.00000 0.00013 0.00019 1.87043 A78 1.51836 0.00021 0.00000 -0.05093 -0.05090 1.46746 A79 1.86933 -0.00064 0.00000 0.00308 0.00313 1.87246 A80 1.54034 0.00032 0.00000 -0.04908 -0.04893 1.49141 A81 2.11759 -0.00071 0.00000 -0.02646 -0.02715 2.09045 A82 2.05655 0.00037 0.00000 0.00784 0.00773 2.06428 A83 2.05928 0.00027 0.00000 0.00650 0.00629 2.06557 A84 0.70094 -0.00025 0.00000 -0.00004 0.00016 0.70110 A85 1.67229 0.00003 0.00000 0.02423 0.02424 1.69654 A86 0.84783 -0.00024 0.00000 -0.00879 -0.00893 0.83889 A87 0.86028 -0.00060 0.00000 -0.00663 -0.00655 0.85373 A88 2.27938 -0.00015 0.00000 -0.01113 -0.01121 2.26817 A89 0.84538 -0.00027 0.00000 -0.00441 -0.00446 0.84092 A90 0.76226 -0.00014 0.00000 -0.00391 -0.00397 0.75829 A91 2.22821 -0.00042 0.00000 -0.02175 -0.02205 2.20617 A92 1.53176 0.00015 0.00000 -0.01537 -0.01494 1.51682 A93 1.40934 0.00005 0.00000 0.03655 0.03645 1.44579 A94 1.11941 -0.00041 0.00000 -0.00137 -0.00122 1.11819 A95 1.62398 0.00007 0.00000 0.00117 0.00126 1.62524 A96 2.37697 -0.00012 0.00000 -0.01919 -0.01934 2.35763 A97 1.15408 0.00004 0.00000 0.01163 0.01176 1.16584 A98 1.47211 0.00043 0.00000 0.00614 0.00648 1.47859 A99 2.12741 -0.00016 0.00000 0.02861 0.02835 2.15576 A100 2.07497 -0.00012 0.00000 0.01801 0.01792 2.09289 A101 2.07751 0.00033 0.00000 -0.00763 -0.00738 2.07013 A102 1.99057 -0.00009 0.00000 -0.01164 -0.01166 1.97892 A103 0.77088 -0.00035 0.00000 0.00883 0.00912 0.77999 D1 -3.07452 -0.00033 0.00000 -0.04768 -0.04723 -3.12175 D2 -0.29178 -0.00011 0.00000 -0.05286 -0.05251 -0.34429 D3 -2.30923 -0.00021 0.00000 -0.04305 -0.04253 -2.35176 D4 -1.46860 0.00010 0.00000 -0.05395 -0.05372 -1.52233 D5 -1.95066 0.00003 0.00000 -0.03850 -0.03848 -1.98914 D6 0.64249 -0.00021 0.00000 -0.01959 -0.01946 0.62303 D7 -2.85796 0.00001 0.00000 -0.02477 -0.02474 -2.88270 D8 1.40778 -0.00009 0.00000 -0.01497 -0.01476 1.39301 D9 2.24840 0.00022 0.00000 -0.02586 -0.02596 2.22245 D10 1.76635 0.00015 0.00000 -0.01042 -0.01071 1.75564 D11 -0.49298 -0.00006 0.00000 0.02191 0.02185 -0.47113 D12 2.28975 0.00016 0.00000 0.01673 0.01657 2.30632 D13 0.27231 0.00006 0.00000 0.02654 0.02655 0.29885 D14 1.11293 0.00036 0.00000 0.01564 0.01535 1.12829 D15 0.63088 0.00030 0.00000 0.03108 0.03060 0.66148 D16 -1.13875 -0.00020 0.00000 -0.01336 -0.01338 -1.15213 D17 1.64399 0.00002 0.00000 -0.01854 -0.01867 1.62532 D18 -0.37346 -0.00008 0.00000 -0.00874 -0.00869 -0.38215 D19 0.46717 0.00023 0.00000 -0.01963 -0.01988 0.44728 D20 -0.01489 0.00016 0.00000 -0.00419 -0.00464 -0.01953 D21 2.53068 0.00018 0.00000 0.00414 0.00414 2.53482 D22 2.99016 0.00029 0.00000 0.00800 0.00803 2.99819 D23 2.12584 0.00006 0.00000 -0.01618 -0.01635 2.10950 D24 3.13660 -0.00049 0.00000 -0.02491 -0.02517 3.11143 D25 -2.68711 -0.00037 0.00000 -0.02105 -0.02129 -2.70839 D26 2.73176 -0.00060 0.00000 -0.04523 -0.04566 2.68610 D27 -1.87643 -0.00001 0.00000 -0.00629 -0.00597 -1.88240 D28 -2.59685 0.00036 0.00000 0.01497 0.01526 -2.58159 D29 0.25830 -0.00011 0.00000 -0.01150 -0.01151 0.24679 D30 2.67072 0.00025 0.00000 0.03428 0.03650 2.70721 D31 -1.84961 0.00018 0.00000 -0.00297 -0.00347 -1.85308 D32 2.09289 0.00047 0.00000 -0.01020 -0.01024 2.08264 D33 2.70568 0.00004 0.00000 -0.02676 -0.02633 2.67935 D34 3.10609 0.00042 0.00000 0.01110 0.01096 3.11706 D35 -0.62094 0.00002 0.00000 -0.00646 -0.00648 -0.62742 D36 1.19098 0.00015 0.00000 0.01545 0.01561 1.20659 D37 0.49870 0.00009 0.00000 -0.02047 -0.02046 0.47823 D38 0.32270 0.00020 0.00000 0.01677 0.01671 0.33941 D39 2.87885 -0.00019 0.00000 -0.00079 -0.00073 2.87812 D40 -1.59241 -0.00007 0.00000 0.02112 0.02136 -1.57105 D41 -2.28470 -0.00013 0.00000 -0.01480 -0.01471 -2.29941 D42 2.35368 0.00018 0.00000 0.00854 0.00832 2.36200 D43 -1.37335 -0.00021 0.00000 -0.00902 -0.00913 -1.38248 D44 0.43857 -0.00009 0.00000 0.01289 0.01297 0.45154 D45 -0.25372 -0.00015 0.00000 -0.02303 -0.02311 -0.27682 D46 2.00724 -0.00009 0.00000 0.00258 0.00254 2.00977 D47 -1.71979 -0.00049 0.00000 -0.01498 -0.01491 -1.73470 D48 0.09213 -0.00036 0.00000 0.00693 0.00719 0.09931 D49 -0.60016 -0.00042 0.00000 -0.02899 -0.02889 -0.62905 D50 -2.70198 -0.00031 0.00000 0.00067 0.00049 -2.70149 D51 -1.67342 -0.00006 0.00000 0.00147 0.00123 -1.67219 D52 -2.17130 0.00005 0.00000 -0.02799 -0.02802 -2.19932 D53 -3.07795 -0.00030 0.00000 0.00388 0.00376 -3.07420 D54 -2.04939 -0.00006 0.00000 0.00469 0.00450 -2.04489 D55 -2.54728 0.00006 0.00000 -0.02478 -0.02475 -2.57203 D56 2.75177 -0.00037 0.00000 -0.00111 -0.00112 2.75065 D57 -2.50285 -0.00012 0.00000 -0.00031 -0.00038 -2.50323 D58 -3.00074 -0.00001 0.00000 -0.02977 -0.02963 -3.03037 D59 2.41428 -0.00002 0.00000 0.00332 0.00321 2.41750 D60 -2.41907 0.00002 0.00000 -0.00280 -0.00267 -2.42174 D61 3.11434 0.00008 0.00000 -0.00214 -0.00221 3.11213 D62 -3.11452 -0.00015 0.00000 -0.01421 -0.01433 -3.12885 D63 -1.66468 -0.00011 0.00000 -0.02033 -0.02022 -1.68490 D64 -2.41446 -0.00005 0.00000 -0.01967 -0.01975 -2.43421 D65 1.70907 0.00008 0.00000 0.02748 0.02731 1.73638 D66 -3.12428 0.00012 0.00000 0.02136 0.02142 -3.10286 D67 2.40913 0.00018 0.00000 0.02202 0.02188 2.43101 D68 2.72042 0.00036 0.00000 -0.00608 -0.00591 2.71450 D69 1.68864 0.00013 0.00000 -0.00812 -0.00794 1.68070 D70 2.11943 0.00015 0.00000 0.03497 0.03507 2.15450 D71 3.13081 0.00018 0.00000 -0.00372 -0.00361 3.12720 D72 2.09903 -0.00005 0.00000 -0.00576 -0.00564 2.09339 D73 2.52982 -0.00003 0.00000 0.03734 0.03737 2.56719 D74 -2.69363 0.00022 0.00000 -0.00128 -0.00156 -2.69519 D75 2.55778 -0.00001 0.00000 -0.00332 -0.00359 2.55419 D76 2.98857 0.00001 0.00000 0.03978 0.03942 3.02799 D77 1.92367 -0.00004 0.00000 0.01480 0.01441 1.93808 D78 -2.54542 -0.00020 0.00000 -0.01054 -0.01072 -2.55613 D79 -3.00031 -0.00014 0.00000 -0.01457 -0.01464 -3.01494 D80 -2.17485 0.00000 0.00000 0.00316 0.00322 -2.17162 D81 -3.08358 0.00033 0.00000 0.02337 0.02365 -3.05992 D82 2.74472 0.00038 0.00000 0.01933 0.01973 2.76445 D83 -2.71300 0.00053 0.00000 0.03707 0.03759 -2.67541 D84 -2.05362 0.00005 0.00000 0.00887 0.00893 -2.04469 D85 -2.50851 0.00011 0.00000 0.00483 0.00501 -2.50349 D86 -1.68305 0.00025 0.00000 0.02256 0.02287 -1.66017 D87 -0.25811 0.00014 0.00000 0.01105 0.01104 -0.24706 D88 -2.70614 -0.00029 0.00000 -0.02199 -0.02234 -2.72848 D89 1.83659 -0.00008 0.00000 -0.00005 -0.00003 1.83656 D90 -2.05169 -0.00053 0.00000 0.01593 0.01560 -2.03609 D91 -2.65759 -0.00023 0.00000 0.02460 0.02414 -2.63345 D92 -1.78881 -0.00037 0.00000 0.00925 0.00913 -1.77967 D93 2.04733 -0.00007 0.00000 0.01219 0.01230 2.05963 D94 -2.04732 0.00040 0.00000 0.00836 0.00823 -2.03909 D95 -2.65215 0.00018 0.00000 0.01013 0.01008 -2.64207 D96 -1.78701 0.00026 0.00000 0.00836 0.00818 -1.77883 D97 -0.24919 -0.00022 0.00000 -0.02117 -0.02149 -0.27068 D98 -2.71159 0.00006 0.00000 -0.01049 -0.01070 -2.72229 D99 1.84225 0.00006 0.00000 -0.03507 -0.03461 1.80765 D100 2.08816 -0.00060 0.00000 -0.00147 -0.00129 2.08688 D101 2.70024 -0.00035 0.00000 -0.01338 -0.01345 2.68679 D102 1.82971 -0.00044 0.00000 -0.00867 -0.00852 1.82119 D103 0.24959 0.00018 0.00000 0.01998 0.02022 0.26981 D104 2.67500 -0.00009 0.00000 0.03212 0.03198 2.70698 D105 -1.85396 -0.00015 0.00000 0.03134 0.03124 -1.82273 D106 -2.03901 -0.00001 0.00000 -0.01986 -0.02010 -2.05911 D107 -0.93643 0.00011 0.00000 0.01651 0.01659 -0.91984 D108 -0.26504 0.00009 0.00000 0.01412 0.01431 -0.25073 D109 -0.61518 0.00035 0.00000 0.01517 0.01554 -0.59964 D110 0.48843 0.00004 0.00000 0.03039 0.03015 0.51858 D111 -2.31275 0.00020 0.00000 0.06896 0.06920 -2.24356 D112 0.42758 0.00014 0.00000 0.03310 0.03292 0.46051 D113 0.07744 0.00040 0.00000 0.03415 0.03415 0.11159 D114 1.18105 0.00009 0.00000 0.04937 0.04876 1.22982 D115 -1.62013 0.00025 0.00000 0.08793 0.08781 -1.53232 D116 2.35385 -0.00004 0.00000 -0.01520 -0.01539 2.33846 D117 2.00371 0.00022 0.00000 -0.01415 -0.01416 1.98955 D118 3.10732 -0.00009 0.00000 0.00107 0.00045 3.10778 D119 0.30614 0.00007 0.00000 0.03964 0.03950 0.34564 D120 -1.36990 -0.00009 0.00000 -0.03390 -0.03383 -1.40373 D121 -1.72005 0.00017 0.00000 -0.03286 -0.03259 -1.75264 D122 -0.61643 -0.00015 0.00000 -0.01764 -0.01798 -0.63442 D123 2.86556 0.00001 0.00000 0.02093 0.02106 2.88663 D124 -0.36297 -0.00023 0.00000 -0.02466 -0.02435 -0.38732 D125 0.28348 -0.00017 0.00000 -0.00984 -0.00998 0.27350 D126 -2.31236 0.00005 0.00000 -0.00013 -0.00003 -2.31239 D127 1.40531 -0.00016 0.00000 0.00597 0.00586 1.41117 D128 -0.00128 -0.00035 0.00000 -0.02454 -0.02425 -0.02553 D129 0.64517 -0.00029 0.00000 -0.00972 -0.00989 0.63528 D130 -1.95067 -0.00007 0.00000 -0.00001 0.00006 -1.95061 D131 1.76700 -0.00028 0.00000 0.00609 0.00595 1.77295 D132 -1.12902 -0.00009 0.00000 -0.04430 -0.04355 -1.17257 D133 -0.48257 -0.00003 0.00000 -0.02948 -0.02919 -0.51176 D134 -3.07841 0.00019 0.00000 -0.01977 -0.01924 -3.09765 D135 0.63926 -0.00002 0.00000 -0.01367 -0.01335 0.62591 D136 1.67165 -0.00023 0.00000 -0.08268 -0.08237 1.58929 D137 2.31810 -0.00017 0.00000 -0.06787 -0.06800 2.25011 D138 -0.27774 0.00005 0.00000 -0.05816 -0.05805 -0.33579 D139 -2.84325 -0.00016 0.00000 -0.05206 -0.05216 -2.89541 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.118571 0.001800 NO RMS Displacement 0.014739 0.001200 NO Predicted change in Energy=-4.521992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212460 1.777718 -3.052878 2 6 0 -0.241465 0.687097 -2.204473 3 6 0 -0.548923 -0.573220 -2.684234 4 1 0 0.050245 2.737162 -2.638683 5 1 0 0.296268 0.756364 -1.270066 6 1 0 -0.540543 -1.405609 -2.001306 7 1 0 -1.282554 -0.658734 -3.464732 8 1 0 -0.922355 1.822524 -3.855483 9 6 0 1.072035 -0.993149 -3.810368 10 6 0 1.063988 0.085508 -4.694682 11 6 0 1.384444 1.364048 -4.232190 12 1 0 0.794735 -1.971397 -4.161105 13 1 0 0.491293 -0.000448 -5.592693 14 1 0 1.339622 2.203533 -4.902428 15 1 0 2.140653 1.462844 -3.474658 16 1 0 1.818128 -1.016212 -3.037183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382058 0.000000 3 C 2.403334 1.383149 0.000000 4 H 1.077546 2.115750 3.364478 0.000000 5 H 2.116692 1.080311 2.117077 2.420166 0.000000 6 H 3.368532 2.123710 1.076723 4.232946 2.430862 7 H 2.692772 2.117400 1.074572 3.740431 3.051515 8 H 1.072442 2.116279 2.692743 1.806410 3.050593 9 C 3.146652 2.669720 2.017925 4.041302 3.180525 10 C 2.681122 2.875284 2.660321 3.505151 3.573155 11 C 2.027807 2.685792 3.144374 2.490943 3.213656 12 H 4.037136 3.459727 2.437512 5.004255 4.005903 13 H 3.179277 3.534075 3.141536 4.051569 4.392710 14 H 2.451758 3.475396 4.024593 2.659286 4.046844 15 H 2.411262 2.808850 3.464701 2.586997 2.959915 16 H 3.453922 2.799391 2.433875 4.167977 2.929298 6 7 8 9 10 6 H 0.000000 7 H 1.802781 0.000000 8 H 3.742271 2.537532 0.000000 9 C 2.458299 2.403203 3.450744 0.000000 10 C 3.471631 2.751896 2.768941 1.394839 0.000000 11 C 4.043936 3.434169 2.381896 2.414935 1.396874 12 H 2.601503 2.554046 4.175600 1.075584 2.141975 13 H 3.992145 2.847471 2.887823 2.121178 1.068546 14 H 4.997743 4.139487 2.521468 3.388653 2.145964 15 H 4.193758 4.027349 3.107477 2.699360 2.131836 16 H 2.605379 3.150368 4.029675 1.074710 2.128337 11 12 13 14 15 11 C 0.000000 12 H 3.387920 0.000000 13 H 2.123803 2.454823 0.000000 14 H 1.075157 4.275102 2.460419 0.000000 15 H 1.074927 3.751895 3.057399 1.796886 0.000000 16 H 2.698474 1.795247 3.053342 3.751648 2.537937 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 -1.016157 -1.176473 0.239555 2 6 0 -1.408703 0.043963 -0.276709 3 6 0 -0.935731 1.225378 0.265192 4 1 0 -1.395302 -2.071142 -0.226195 5 1 0 -1.794977 0.067952 -1.285316 6 1 0 -1.243089 2.158756 -0.174887 7 1 0 -0.781717 1.275560 1.327485 8 1 0 -0.862214 -1.260518 1.297558 9 6 0 1.008595 1.177126 -0.272666 10 6 0 1.408122 -0.032703 0.295021 11 6 0 0.951739 -1.236992 -0.245961 12 1 0 1.335656 2.104037 0.164081 13 1 0 1.749556 -0.028413 1.307540 14 1 0 1.225421 -2.169349 0.214225 15 1 0 0.825677 -1.307768 -1.311121 16 1 0 0.893807 1.229091 -1.339964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5934080 4.0339881 2.4775112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8269026710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618643627 A.U. after 13 cycles Convg = 0.3421D-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 -0.001442903 0.004642998 0.000276960 2 6 0.005518385 0.001263562 0.008407867 3 6 -0.000109232 -0.006698141 -0.000147237 4 1 0.001206981 -0.000229230 -0.002951816 5 1 -0.002241704 0.000025105 -0.002103940 6 1 0.000086326 -0.000034952 -0.000655693 7 1 0.000778195 -0.001100867 -0.000540103 8 1 -0.001028024 0.001296905 -0.000822086 9 6 -0.001993667 0.002526766 -0.003222796 10 6 0.005119008 0.005371624 0.009102578 11 6 -0.000484436 -0.006770305 -0.001238348 12 1 -0.000075694 0.000313934 -0.001898621 13 1 -0.001992848 -0.000501914 -0.004988715 14 1 -0.000567549 -0.000810098 -0.001616062 15 1 -0.000858431 -0.000401761 0.000521310 16 1 -0.001914407 0.001106375 0.001876702 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102578 RMS 0.003059312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004637311 RMS 0.000737566 Search for a saddle point. Step number 20 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 13 14 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03356 -0.00613 0.00304 0.00529 0.00691 Eigenvalues --- 0.00791 0.00803 0.00911 0.00916 0.01079 Eigenvalues --- 0.01098 0.01201 0.01242 0.01275 0.01478 Eigenvalues --- 0.01495 0.01552 0.01893 0.01993 0.02691 Eigenvalues --- 0.03261 0.03429 0.03701 0.04287 0.04652 Eigenvalues --- 0.04840 0.05254 0.05524 0.12179 0.17219 Eigenvalues --- 0.17716 0.18152 0.21130 0.23126 0.23632 Eigenvalues --- 0.23852 0.25365 0.27316 0.28985 0.30205 Eigenvalues --- 0.30783 0.31641 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R22 R26 1 -0.29202 0.27203 -0.18418 -0.17664 0.16343 R33 R7 R8 R30 D119 1 0.15091 -0.14672 -0.14608 -0.14539 -0.14112 RFO step: Lambda0=5.265451328D-05 Lambda=-6.13552270D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.02145757 RMS(Int)= 0.00081030 Iteration 2 RMS(Cart)= 0.00037709 RMS(Int)= 0.00052047 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00052047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61171 0.00367 0.00000 0.04478 0.04593 2.65764 R2 2.03627 -0.00103 0.00000 -0.00259 -0.00266 2.03360 R3 2.02662 0.00036 0.00000 0.00552 0.00637 2.03300 R4 5.06659 -0.00074 0.00000 0.00041 -0.00053 5.06606 R5 3.83200 0.00014 0.00000 -0.03156 -0.03182 3.80018 R6 6.00796 0.00088 0.00000 0.00126 0.00158 6.00954 R7 4.63315 -0.00026 0.00000 0.02141 0.02241 4.65556 R8 2.61377 0.00393 0.00000 0.01894 0.01914 2.63292 R9 2.04149 -0.00268 0.00000 -0.01257 -0.01141 2.03008 R10 5.04504 0.00057 0.00000 -0.00290 -0.00360 5.04144 R11 5.43350 0.00019 0.00000 0.01109 0.01138 5.44488 R12 5.07541 0.00059 0.00000 0.03732 0.03741 5.11282 R13 5.30796 -0.00080 0.00000 0.06157 0.06178 5.36973 R14 5.29008 -0.00087 0.00000 -0.03408 -0.03463 5.25545 R15 2.03471 -0.00057 0.00000 -0.00250 -0.00245 2.03226 R16 2.03065 -0.00011 0.00000 0.00286 0.00311 2.03376 R17 3.81333 -0.00045 0.00000 0.01104 0.01090 3.82423 R18 5.02728 -0.00011 0.00000 -0.03412 -0.03412 4.99315 R19 4.60623 -0.00049 0.00000 -0.00780 -0.00781 4.59842 R20 5.93664 0.00128 0.00000 -0.10230 -0.10352 5.83312 R21 4.59936 -0.00094 0.00000 0.02799 0.02822 4.62758 R22 4.70720 -0.00016 0.00000 -0.01515 -0.01552 4.69168 R23 6.01032 -0.00018 0.00000 0.00875 0.00932 6.01964 R24 6.07293 -0.00010 0.00000 0.11239 0.11127 6.18420 R25 4.64551 0.00008 0.00000 -0.01707 -0.01611 4.62940 R26 4.54140 -0.00057 0.00000 -0.00072 -0.00116 4.54024 R27 5.20033 0.00046 0.00000 -0.08783 -0.08793 5.11240 R28 5.23254 0.00049 0.00000 0.01709 0.01651 5.24905 R29 4.50113 0.00058 0.00000 -0.06360 -0.06367 4.43746 R30 2.63586 -0.00246 0.00000 -0.03305 -0.03193 2.60394 R31 2.03256 0.00058 0.00000 0.00204 0.00213 2.03469 R32 2.03091 0.00087 0.00000 0.00633 0.00690 2.03780 R33 2.63971 -0.00464 0.00000 -0.01658 -0.01640 2.62331 R34 2.01926 0.00344 0.00000 0.02189 0.02299 2.04224 R35 2.03175 0.00065 0.00000 0.00284 0.00310 2.03485 R36 2.03132 0.00025 0.00000 -0.00116 -0.00117 2.03015 A1 2.06212 0.00027 0.00000 0.01208 0.01218 2.07430 A2 2.06973 0.00033 0.00000 0.00023 0.00034 2.07007 A3 1.62451 0.00024 0.00000 -0.01600 -0.01616 1.60835 A4 2.23119 -0.00082 0.00000 0.01207 0.01007 2.24127 A5 1.99528 -0.00018 0.00000 -0.01648 -0.01671 1.97857 A6 2.32033 -0.00088 0.00000 0.00184 0.00161 2.32193 A7 2.42053 -0.00083 0.00000 0.01556 0.01538 2.43591 A8 1.55179 0.00008 0.00000 0.02762 0.02734 1.57913 A9 1.12855 0.00000 0.00000 0.00325 0.00371 1.13226 A10 1.41741 -0.00001 0.00000 -0.04327 -0.04223 1.37519 A11 0.85831 -0.00081 0.00000 -0.01228 -0.01216 0.84615 A12 0.71817 -0.00063 0.00000 -0.00245 -0.00231 0.71586 A13 0.86894 -0.00090 0.00000 -0.01251 -0.01215 0.85679 A14 2.10690 -0.00111 0.00000 -0.01589 -0.01645 2.09045 A15 2.06000 0.00059 0.00000 0.01117 0.01147 2.07147 A16 1.68814 -0.00100 0.00000 -0.01373 -0.01449 1.67365 A17 1.03173 0.00016 0.00000 -0.03826 -0.03811 0.99362 A18 1.85679 -0.00047 0.00000 -0.02364 -0.02438 1.83240 A19 2.05905 0.00046 0.00000 0.00893 0.00911 2.06816 A20 1.67334 -0.00120 0.00000 -0.02266 -0.02314 1.65020 A21 1.85805 -0.00090 0.00000 -0.00937 -0.01036 1.84769 A22 2.13711 -0.00002 0.00000 0.03188 0.03176 2.16887 A23 1.52207 0.00052 0.00000 0.05686 0.05677 1.57884 A24 1.50082 0.00032 0.00000 0.00985 0.01051 1.51133 A25 0.93559 -0.00115 0.00000 -0.01089 -0.01076 0.92482 A26 1.02927 -0.00085 0.00000 -0.01177 -0.01173 1.01753 A27 0.76856 -0.00080 0.00000 -0.00907 -0.00902 0.75955 A28 0.76848 -0.00028 0.00000 -0.00146 -0.00115 0.76733 A29 1.02791 -0.00064 0.00000 -0.00440 -0.00423 1.02368 A30 0.93921 -0.00058 0.00000 -0.00575 -0.00567 0.93354 A31 2.07452 0.00004 0.00000 0.01837 0.01855 2.09307 A32 2.06714 0.00015 0.00000 0.01103 0.01105 2.07819 A33 2.22723 -0.00066 0.00000 -0.01078 -0.01157 2.21566 A34 1.65228 0.00000 0.00000 0.02967 0.03007 1.68235 A35 1.98721 0.00008 0.00000 -0.00915 -0.01010 1.97711 A36 2.29967 -0.00016 0.00000 -0.01770 -0.01828 2.28139 A37 1.50732 0.00040 0.00000 -0.03498 -0.03444 1.47287 A38 2.38267 -0.00015 0.00000 -0.03454 -0.03583 2.34684 A39 1.51447 0.00016 0.00000 0.00804 0.00913 1.52360 A40 1.46119 -0.00014 0.00000 0.00638 0.00649 1.46768 A41 1.12422 -0.00024 0.00000 -0.04395 -0.04402 1.08021 A42 2.14619 0.00028 0.00000 -0.00715 -0.00779 2.13839 A43 0.73071 -0.00034 0.00000 0.01474 0.01525 0.74596 A44 0.86313 -0.00035 0.00000 -0.00344 -0.00318 0.85996 A45 0.85772 -0.00029 0.00000 -0.00149 -0.00120 0.85652 A46 0.87775 -0.00052 0.00000 0.00531 0.00595 0.88370 A47 0.75485 0.00041 0.00000 0.00133 0.00131 0.75616 A48 1.13393 0.00018 0.00000 0.01506 0.01556 1.14949 A49 0.77451 -0.00081 0.00000 -0.01437 -0.01431 0.76020 A50 0.85024 0.00064 0.00000 0.00986 0.00997 0.86022 A51 0.85511 0.00081 0.00000 0.00784 0.00806 0.86317 A52 2.26754 0.00067 0.00000 -0.00519 -0.00562 2.26192 A53 0.71342 0.00051 0.00000 0.00329 0.00350 0.71693 A54 0.85599 0.00070 0.00000 0.01060 0.01088 0.86687 A55 1.12587 0.00033 0.00000 0.00389 0.00421 1.13008 A56 1.65046 -0.00022 0.00000 0.02261 0.02255 1.67301 A57 2.34320 0.00063 0.00000 -0.02254 -0.02280 2.32039 A58 1.16638 -0.00039 0.00000 -0.01193 -0.01166 1.15472 A59 0.75948 -0.00007 0.00000 -0.00066 -0.00092 0.75856 A60 2.20498 0.00079 0.00000 -0.00833 -0.01013 2.19484 A61 1.48896 -0.00009 0.00000 -0.03118 -0.03110 1.45786 A62 1.49308 -0.00059 0.00000 0.02788 0.02857 1.52165 A63 1.49158 -0.00023 0.00000 0.00318 0.00352 1.49510 A64 2.18916 -0.00059 0.00000 0.01213 0.01176 2.20092 A65 2.08876 -0.00002 0.00000 -0.00574 -0.00565 2.08311 A66 2.06771 -0.00011 0.00000 0.00851 0.00875 2.07646 A67 1.97585 0.00003 0.00000 0.00543 0.00510 1.98094 A68 0.93337 0.00123 0.00000 0.01104 0.01118 0.94455 A69 1.03682 0.00094 0.00000 0.01651 0.01657 1.05340 A70 1.67358 0.00101 0.00000 0.00379 0.00297 1.67655 A71 0.77037 0.00068 0.00000 0.01139 0.01135 0.78172 A72 0.76780 0.00075 0.00000 0.00701 0.00739 0.77519 A73 2.09595 0.00026 0.00000 -0.03022 -0.03041 2.06554 A74 1.03720 0.00100 0.00000 0.01017 0.01038 1.04758 A75 1.68657 0.00115 0.00000 0.01479 0.01420 1.70077 A76 0.95513 0.00081 0.00000 0.01430 0.01437 0.96950 A77 1.87043 0.00088 0.00000 0.00536 0.00439 1.87483 A78 1.46746 -0.00033 0.00000 -0.05658 -0.05655 1.41091 A79 1.87246 0.00070 0.00000 0.01841 0.01761 1.89008 A80 1.49141 -0.00035 0.00000 -0.00784 -0.00705 1.48435 A81 2.09045 0.00112 0.00000 0.00717 0.00656 2.09700 A82 2.06428 -0.00072 0.00000 -0.01144 -0.01125 2.05302 A83 2.06557 -0.00031 0.00000 -0.00498 -0.00499 2.06058 A84 0.70110 0.00050 0.00000 -0.01383 -0.01350 0.68760 A85 1.69654 -0.00037 0.00000 -0.01089 -0.01141 1.68512 A86 0.83889 0.00057 0.00000 0.00878 0.00900 0.84789 A87 0.85373 0.00081 0.00000 0.01014 0.01041 0.86415 A88 2.26817 0.00042 0.00000 0.03035 0.02976 2.29793 A89 0.84092 0.00070 0.00000 0.00033 0.00083 0.84174 A90 0.75829 -0.00021 0.00000 0.00255 0.00260 0.76089 A91 2.20617 0.00091 0.00000 0.01875 0.01831 2.22447 A92 1.51682 -0.00030 0.00000 0.04382 0.04429 1.56111 A93 1.44579 -0.00017 0.00000 -0.02071 -0.02103 1.42476 A94 1.11819 0.00033 0.00000 -0.00632 -0.00589 1.11230 A95 1.62524 0.00013 0.00000 -0.02130 -0.02087 1.60437 A96 2.35763 0.00041 0.00000 0.04513 0.04387 2.40150 A97 1.16584 -0.00024 0.00000 0.02828 0.02831 1.19415 A98 1.47859 -0.00047 0.00000 -0.00351 -0.00227 1.47633 A99 2.15576 -0.00035 0.00000 -0.00547 -0.00654 2.14922 A100 2.09289 -0.00032 0.00000 -0.02969 -0.02953 2.06336 A101 2.07013 -0.00018 0.00000 -0.00295 -0.00279 2.06735 A102 1.97892 0.00029 0.00000 0.01179 0.01079 1.98970 A103 0.77999 0.00079 0.00000 0.01301 0.01303 0.79302 D1 -3.12175 0.00083 0.00000 0.01216 0.01196 -3.10979 D2 -0.34429 0.00076 0.00000 0.02706 0.02680 -0.31750 D3 -2.35176 0.00052 0.00000 0.01763 0.01730 -2.33446 D4 -1.52233 0.00039 0.00000 -0.01287 -0.01335 -1.53568 D5 -1.98914 0.00045 0.00000 0.02483 0.02440 -1.96474 D6 0.62303 0.00017 0.00000 0.02495 0.02490 0.64793 D7 -2.88270 0.00010 0.00000 0.03985 0.03974 -2.84297 D8 1.39301 -0.00014 0.00000 0.03042 0.03024 1.42326 D9 2.22245 -0.00026 0.00000 -0.00008 -0.00041 2.22203 D10 1.75564 -0.00020 0.00000 0.03762 0.03734 1.79298 D11 -0.47113 0.00010 0.00000 0.03060 0.03021 -0.44092 D12 2.30632 0.00004 0.00000 0.04550 0.04505 2.35137 D13 0.29885 -0.00021 0.00000 0.03607 0.03555 0.33440 D14 1.12829 -0.00033 0.00000 0.00557 0.00490 1.13318 D15 0.66148 -0.00027 0.00000 0.04327 0.04265 0.70413 D16 -1.15213 0.00049 0.00000 0.07906 0.07877 -1.07336 D17 1.62532 0.00042 0.00000 0.09396 0.09361 1.71893 D18 -0.38215 0.00018 0.00000 0.08452 0.08411 -0.29804 D19 0.44728 0.00005 0.00000 0.05403 0.05346 0.50074 D20 -0.01953 0.00011 0.00000 0.09173 0.09121 0.07168 D21 2.53482 0.00038 0.00000 0.01431 0.01470 2.54953 D22 2.99819 0.00008 0.00000 0.01612 0.01650 3.01469 D23 2.10950 0.00081 0.00000 -0.02856 -0.02822 2.08128 D24 3.11143 0.00084 0.00000 0.06293 0.06231 -3.10945 D25 -2.70839 0.00054 0.00000 0.06473 0.06410 -2.64429 D26 2.68610 0.00127 0.00000 0.02005 0.01939 2.70549 D27 -1.88240 -0.00022 0.00000 0.05574 0.05644 -1.82596 D28 -2.58159 -0.00123 0.00000 -0.00685 -0.00686 -2.58845 D29 0.24679 0.00024 0.00000 -0.00990 -0.00990 0.23689 D30 2.70721 0.00002 0.00000 0.00895 0.00898 2.71619 D31 -1.85308 0.00000 0.00000 -0.01774 -0.01785 -1.87093 D32 2.08264 -0.00149 0.00000 0.03695 0.03689 2.11954 D33 2.67935 -0.00056 0.00000 0.04036 0.03947 2.71882 D34 3.11706 -0.00035 0.00000 -0.01704 -0.01719 3.09987 D35 -0.62742 0.00016 0.00000 0.01544 0.01542 -0.61200 D36 1.20659 -0.00043 0.00000 0.02699 0.02640 1.23300 D37 0.47823 -0.00015 0.00000 -0.02040 -0.02027 0.45796 D38 0.33941 -0.00031 0.00000 -0.03239 -0.03249 0.30692 D39 2.87812 0.00020 0.00000 0.00009 0.00012 2.87824 D40 -1.57105 -0.00038 0.00000 0.01164 0.01110 -1.55995 D41 -2.29941 -0.00011 0.00000 -0.03575 -0.03558 -2.33499 D42 2.36200 -0.00017 0.00000 0.01927 0.01878 2.38078 D43 -1.38248 0.00033 0.00000 0.05174 0.05138 -1.33109 D44 0.45154 -0.00025 0.00000 0.06330 0.06237 0.51391 D45 -0.27682 0.00003 0.00000 0.01591 0.01569 -0.26113 D46 2.00977 -0.00004 0.00000 0.03285 0.03248 2.04225 D47 -1.73470 0.00047 0.00000 0.06532 0.06508 -1.66962 D48 0.09931 -0.00011 0.00000 0.07688 0.07607 0.17538 D49 -0.62905 0.00016 0.00000 0.02949 0.02939 -0.59966 D50 -2.70149 0.00102 0.00000 0.01735 0.01787 -2.68363 D51 -1.67219 0.00020 0.00000 0.00768 0.00780 -1.66439 D52 -2.19932 0.00058 0.00000 -0.04439 -0.04447 -2.24379 D53 -3.07420 0.00081 0.00000 0.06339 0.06362 -3.01058 D54 -2.04489 0.00000 0.00000 0.05372 0.05355 -1.99134 D55 -2.57203 0.00037 0.00000 0.00165 0.00128 -2.57075 D56 2.75065 0.00048 0.00000 0.06526 0.06548 2.81612 D57 -2.50323 -0.00034 0.00000 0.05559 0.05541 -2.44782 D58 -3.03037 0.00004 0.00000 0.00352 0.00314 -3.02723 D59 2.41750 -0.00009 0.00000 -0.00820 -0.00836 2.40914 D60 -2.42174 -0.00001 0.00000 -0.00061 -0.00101 -2.42275 D61 3.11213 -0.00007 0.00000 -0.06005 -0.05991 3.05222 D62 -3.12885 -0.00037 0.00000 0.04556 0.04549 -3.08336 D63 -1.68490 -0.00030 0.00000 0.05315 0.05284 -1.63206 D64 -2.43421 -0.00036 0.00000 -0.00630 -0.00606 -2.44028 D65 1.73638 -0.00035 0.00000 0.04593 0.04608 1.78246 D66 -3.10286 -0.00028 0.00000 0.05352 0.05343 -3.04943 D67 2.43101 -0.00034 0.00000 -0.00593 -0.00547 2.42554 D68 2.71450 -0.00097 0.00000 0.00006 0.00056 2.71506 D69 1.68070 0.00002 0.00000 0.00597 0.00654 1.68723 D70 2.15450 -0.00042 0.00000 -0.07897 -0.07917 2.07533 D71 3.12720 -0.00083 0.00000 0.04159 0.04185 -3.11414 D72 2.09339 0.00016 0.00000 0.04750 0.04783 2.14122 D73 2.56719 -0.00027 0.00000 -0.03744 -0.03788 2.52932 D74 -2.69519 -0.00042 0.00000 0.04639 0.04674 -2.64845 D75 2.55419 0.00057 0.00000 0.05230 0.05271 2.60691 D76 3.02799 0.00013 0.00000 -0.03264 -0.03299 2.99500 D77 1.93808 -0.00021 0.00000 0.05699 0.05644 1.99452 D78 -2.55613 -0.00006 0.00000 -0.03372 -0.03346 -2.58959 D79 -3.01494 0.00014 0.00000 -0.03090 -0.03086 -3.04581 D80 -2.17162 -0.00015 0.00000 -0.07724 -0.07694 -2.24856 D81 -3.05992 -0.00083 0.00000 0.04553 0.04556 -3.01436 D82 2.76445 -0.00064 0.00000 0.04835 0.04815 2.81261 D83 -2.67541 -0.00092 0.00000 0.00202 0.00208 -2.67333 D84 -2.04469 0.00006 0.00000 0.04977 0.04952 -1.99517 D85 -2.50349 0.00025 0.00000 0.05259 0.05211 -2.45139 D86 -1.66017 -0.00003 0.00000 0.00626 0.00603 -1.65414 D87 -0.24706 -0.00021 0.00000 0.00659 0.00655 -0.24051 D88 -2.72848 -0.00006 0.00000 -0.03428 -0.03260 -2.76109 D89 1.83656 0.00000 0.00000 0.01176 0.01097 1.84753 D90 -2.03609 0.00104 0.00000 0.06198 0.06114 -1.97495 D91 -2.63345 0.00039 0.00000 0.06027 0.06000 -2.57345 D92 -1.77967 0.00074 0.00000 0.05209 0.05156 -1.72812 D93 2.05963 -0.00055 0.00000 0.03900 0.03904 2.09867 D94 -2.03909 -0.00121 0.00000 0.03831 0.03831 -2.00078 D95 -2.64207 -0.00045 0.00000 0.04210 0.04262 -2.59945 D96 -1.77883 -0.00071 0.00000 0.03959 0.03957 -1.73926 D97 -0.27068 0.00048 0.00000 -0.00529 -0.00548 -0.27617 D98 -2.72229 0.00004 0.00000 -0.00168 -0.00147 -2.72376 D99 1.80765 0.00051 0.00000 -0.00427 -0.00434 1.80331 D100 2.08688 0.00128 0.00000 0.06280 0.06390 2.15077 D101 2.68679 0.00043 0.00000 0.06046 0.06081 2.74760 D102 1.82119 0.00087 0.00000 0.05217 0.05275 1.87394 D103 0.26981 -0.00024 0.00000 0.00273 0.00295 0.27276 D104 2.70698 -0.00012 0.00000 -0.03094 -0.03269 2.67429 D105 -1.82273 -0.00002 0.00000 0.00130 0.00189 -1.82083 D106 -2.05911 -0.00026 0.00000 -0.04221 -0.04215 -2.10126 D107 -0.91984 0.00021 0.00000 -0.03808 -0.03793 -0.95777 D108 -0.25073 -0.00025 0.00000 0.03625 0.03676 -0.21397 D109 -0.59964 -0.00057 0.00000 0.04388 0.04464 -0.55500 D110 0.51858 -0.00010 0.00000 0.01899 0.01918 0.53776 D111 -2.24356 -0.00029 0.00000 0.04688 0.04729 -2.19627 D112 0.46051 -0.00005 0.00000 0.08100 0.08112 0.54162 D113 0.11159 -0.00037 0.00000 0.08864 0.08900 0.20059 D114 1.22982 0.00010 0.00000 0.06374 0.06354 1.29336 D115 -1.53232 -0.00009 0.00000 0.09163 0.09165 -1.44067 D116 2.33846 0.00046 0.00000 0.02203 0.02212 2.36059 D117 1.98955 0.00014 0.00000 0.02967 0.03000 2.01955 D118 3.10778 0.00061 0.00000 0.00477 0.00454 3.11232 D119 0.34564 0.00042 0.00000 0.03266 0.03265 0.37829 D120 -1.40373 0.00030 0.00000 0.03863 0.03881 -1.36492 D121 -1.75264 -0.00002 0.00000 0.04627 0.04669 -1.70595 D122 -0.63442 0.00045 0.00000 0.02138 0.02123 -0.61319 D123 2.88663 0.00026 0.00000 0.04926 0.04934 2.93597 D124 -0.38732 -0.00038 0.00000 0.05568 0.05673 -0.33059 D125 0.27350 0.00004 0.00000 0.01595 0.01588 0.28938 D126 -2.31239 -0.00042 0.00000 0.00184 0.00247 -2.30993 D127 1.41117 -0.00012 0.00000 0.03693 0.03711 1.44827 D128 -0.02553 -0.00021 0.00000 0.06866 0.06960 0.04407 D129 0.63528 0.00021 0.00000 0.02894 0.02876 0.66404 D130 -1.95061 -0.00025 0.00000 0.01483 0.01534 -1.93527 D131 1.77295 0.00004 0.00000 0.04991 0.04998 1.82293 D132 -1.17257 -0.00033 0.00000 0.03227 0.03331 -1.13926 D133 -0.51176 0.00009 0.00000 -0.00745 -0.00753 -0.51929 D134 -3.09765 -0.00037 0.00000 -0.02156 -0.02095 -3.11860 D135 0.62591 -0.00007 0.00000 0.01352 0.01369 0.63960 D136 1.58929 -0.00022 0.00000 0.00298 0.00375 1.59304 D137 2.25011 0.00019 0.00000 -0.03674 -0.03709 2.21301 D138 -0.33579 -0.00026 0.00000 -0.05085 -0.05051 -0.38630 D139 -2.89541 0.00003 0.00000 -0.01577 -0.01587 -2.91128 Item Value Threshold Converged? Maximum Force 0.004637 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.108464 0.001800 NO RMS Displacement 0.021456 0.001200 NO Predicted change in Energy=-1.623682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183124 1.790537 -3.034560 2 6 0 -0.243223 0.674677 -2.180687 3 6 0 -0.562198 -0.577987 -2.700605 4 1 0 0.093595 2.745366 -2.622491 5 1 0 0.259508 0.723218 -1.232550 6 1 0 -0.571183 -1.439523 -2.057012 7 1 0 -1.269039 -0.643914 -3.509477 8 1 0 -0.894264 1.862781 -3.838573 9 6 0 1.093268 -0.977064 -3.794000 10 6 0 1.060841 0.077985 -4.679747 11 6 0 1.363298 1.361675 -4.246441 12 1 0 0.830032 -1.962944 -4.137590 13 1 0 0.449770 -0.029134 -5.564648 14 1 0 1.307365 2.166317 -4.959825 15 1 0 2.134711 1.484419 -3.508880 16 1 0 1.833754 -0.978380 -3.010076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406362 0.000000 3 C 2.421803 1.393279 0.000000 4 H 1.076137 2.143919 3.388338 0.000000 5 H 2.140638 1.074271 2.126856 2.459379 0.000000 6 H 3.396981 2.143058 1.075424 4.274926 2.459112 7 H 2.707639 2.134635 1.076218 3.759087 3.064294 8 H 1.075815 2.141036 2.713409 1.798243 3.069390 9 C 3.140946 2.667816 2.023695 4.028432 3.185457 10 C 2.680844 2.881307 2.642264 3.504680 3.597447 11 C 2.010969 2.705590 3.139973 2.482732 3.272539 12 H 4.041260 3.455198 2.433379 5.000604 3.997526 13 H 3.180111 3.525165 3.086756 4.059680 4.401057 14 H 2.463618 3.514673 4.016285 2.696603 4.131963 15 H 2.385592 2.841541 3.490006 2.557700 3.045897 16 H 3.425682 2.781064 2.448810 4.128517 2.921178 6 7 8 9 10 6 H 0.000000 7 H 1.797123 0.000000 8 H 3.766106 2.555833 0.000000 9 C 2.449775 2.402590 3.466554 0.000000 10 C 3.441668 2.705367 2.777680 1.377944 0.000000 11 C 4.047534 3.390384 2.348201 2.397357 1.388198 12 H 2.562456 2.557433 4.206992 1.076711 2.124288 13 H 3.916000 2.748816 2.892249 2.108994 1.080709 14 H 4.995734 4.079065 2.489279 3.359440 2.121403 15 H 4.240192 4.014389 3.070268 2.687898 2.121835 16 H 2.627681 3.160474 4.025008 1.078359 2.121581 11 12 13 14 15 11 C 0.000000 12 H 3.368874 0.000000 13 H 2.122865 2.433252 0.000000 14 H 1.076798 4.237301 2.433370 0.000000 15 H 1.074310 3.739221 3.058767 1.804087 0.000000 16 H 2.688082 1.802252 3.056521 3.737343 2.530763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983260 -1.213518 0.214337 2 6 0 -1.424287 0.027247 -0.279475 3 6 0 -0.954413 1.206795 0.294206 4 1 0 -1.332682 -2.114616 -0.258948 5 1 0 -1.843466 0.069437 -1.267689 6 1 0 -1.260021 2.156962 -0.106198 7 1 0 -0.762593 1.233189 1.352863 8 1 0 -0.827819 -1.320578 1.273467 9 6 0 0.979721 1.183765 -0.300721 10 6 0 1.401152 0.009807 0.284896 11 6 0 0.979962 -1.212276 -0.221274 12 1 0 1.292331 2.124797 0.118850 13 1 0 1.718479 0.050395 1.317169 14 1 0 1.310838 -2.109642 0.273447 15 1 0 0.869549 -1.315028 -1.284943 16 1 0 0.842135 1.214162 -1.369834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904183 4.0371800 2.4795587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7655340080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617928676 A.U. after 13 cycles Convg = 0.5278D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001733191 -0.009409895 0.001580761 2 6 -0.002004760 0.003103974 -0.010811726 3 6 0.000936586 0.005034205 0.004593844 4 1 0.001605947 -0.000471940 -0.000219805 5 1 0.000819720 0.000288412 0.000201684 6 1 0.000151214 0.000900836 0.001942444 7 1 0.001896307 0.000634346 0.000635068 8 1 -0.001502511 -0.000175212 0.002610506 9 6 0.002370247 -0.009625981 0.001140724 10 6 -0.005051467 0.002112304 -0.005796187 11 6 0.001785179 0.004767310 0.002548450 12 1 0.000156901 0.000417164 -0.000328882 13 1 0.004371686 0.000313944 0.000750867 14 1 -0.000700544 0.001045664 0.001957401 15 1 0.001025820 0.000220267 -0.000630514 16 1 -0.004127136 0.000844601 -0.000174634 ------------------------------------------------------------------- Cartesian Forces: Max 0.010811726 RMS 0.003335454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005643300 RMS 0.000793036 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03359 -0.00086 0.00321 0.00535 0.00695 Eigenvalues --- 0.00795 0.00842 0.00915 0.00926 0.01077 Eigenvalues --- 0.01135 0.01222 0.01237 0.01399 0.01479 Eigenvalues --- 0.01483 0.01551 0.01891 0.01993 0.02697 Eigenvalues --- 0.03255 0.03442 0.03695 0.04287 0.04652 Eigenvalues --- 0.04825 0.05251 0.05529 0.12160 0.17207 Eigenvalues --- 0.17718 0.18141 0.21639 0.23109 0.23602 Eigenvalues --- 0.24159 0.25400 0.27299 0.29100 0.30149 Eigenvalues --- 0.30819 0.31502 Eigenvectors required to have negative eigenvalues: R5 R17 R29 R22 R26 1 -0.29452 0.27147 -0.18650 -0.17888 0.16047 R33 R8 R7 R30 R1 1 0.15201 -0.14817 -0.14668 -0.14406 0.14044 RFO step: Lambda0=4.669532019D-08 Lambda=-2.03574898D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.02095971 RMS(Int)= 0.00069978 Iteration 2 RMS(Cart)= 0.00031785 RMS(Int)= 0.00044651 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00044651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00564 0.00000 -0.02000 -0.01940 2.63824 R2 2.03360 0.00065 0.00000 -0.00028 -0.00002 2.03358 R3 2.03300 -0.00055 0.00000 -0.00208 -0.00144 2.03155 R4 5.06606 -0.00008 0.00000 -0.00488 -0.00577 5.06029 R5 3.80018 0.00021 0.00000 0.01483 0.01473 3.81491 R6 6.00954 -0.00049 0.00000 0.00878 0.00912 6.01866 R7 4.65556 0.00032 0.00000 0.00162 0.00240 4.65797 R8 2.63292 -0.00362 0.00000 -0.00232 -0.00155 2.63137 R9 2.03008 0.00142 0.00000 0.00105 0.00201 2.03209 R10 5.04144 0.00004 0.00000 0.00886 0.00787 5.04931 R11 5.44488 -0.00042 0.00000 -0.00378 -0.00379 5.44109 R12 5.11282 -0.00115 0.00000 -0.03630 -0.03633 5.07649 R13 5.36973 0.00036 0.00000 -0.09448 -0.09450 5.27523 R14 5.25545 -0.00044 0.00000 0.01434 0.01390 5.26935 R15 2.03226 0.00058 0.00000 0.00033 0.00022 2.03248 R16 2.03376 -0.00042 0.00000 -0.00264 -0.00235 2.03141 R17 3.82423 0.00058 0.00000 -0.01413 -0.01420 3.81003 R18 4.99315 0.00078 0.00000 0.03558 0.03541 5.02856 R19 4.59842 0.00122 0.00000 0.02130 0.02143 4.61985 R20 5.83312 0.00064 0.00000 0.12267 0.12149 5.95462 R21 4.62758 -0.00110 0.00000 -0.05713 -0.05707 4.57051 R22 4.69168 -0.00108 0.00000 -0.02637 -0.02653 4.66515 R23 6.01964 -0.00006 0.00000 0.01055 0.01063 6.03028 R24 6.18420 -0.00093 0.00000 -0.09588 -0.09629 6.08791 R25 4.62940 0.00003 0.00000 -0.00953 -0.00857 4.62083 R26 4.54024 -0.00033 0.00000 -0.00850 -0.00861 4.53162 R27 5.11240 -0.00058 0.00000 0.09316 0.09301 5.20541 R28 5.24905 -0.00024 0.00000 -0.02174 -0.02223 5.22682 R29 4.43746 0.00026 0.00000 0.04333 0.04340 4.48086 R30 2.60394 0.00396 0.00000 0.01184 0.01268 2.61661 R31 2.03469 -0.00104 0.00000 -0.00089 -0.00062 2.03407 R32 2.03780 -0.00174 0.00000 -0.00544 -0.00494 2.03286 R33 2.62331 0.00306 0.00000 -0.00054 0.00012 2.62344 R34 2.04224 -0.00247 0.00000 -0.00840 -0.00705 2.03520 R35 2.03485 -0.00083 0.00000 -0.00082 -0.00100 2.03386 R36 2.03015 -0.00038 0.00000 0.00065 0.00088 2.03103 A1 2.07430 -0.00011 0.00000 0.00536 0.00518 2.07948 A2 2.07007 0.00001 0.00000 0.00388 0.00399 2.07406 A3 1.60835 0.00038 0.00000 0.02086 0.02065 1.62900 A4 2.24127 0.00107 0.00000 -0.01446 -0.01569 2.22558 A5 1.97857 -0.00023 0.00000 0.00642 0.00613 1.98470 A6 2.32193 -0.00018 0.00000 -0.02039 -0.02066 2.30128 A7 2.43591 -0.00028 0.00000 -0.04058 -0.04070 2.39522 A8 1.57913 -0.00084 0.00000 -0.03921 -0.03919 1.53993 A9 1.13226 0.00045 0.00000 -0.00651 -0.00592 1.12635 A10 1.37519 0.00023 0.00000 0.03432 0.03463 1.40982 A11 0.84615 0.00050 0.00000 0.00195 0.00209 0.84823 A12 0.71586 0.00046 0.00000 -0.00289 -0.00249 0.71338 A13 0.85679 0.00056 0.00000 -0.00143 -0.00114 0.85565 A14 2.09045 0.00120 0.00000 0.00476 0.00414 2.09459 A15 2.07147 -0.00033 0.00000 -0.00464 -0.00436 2.06710 A16 1.67365 0.00115 0.00000 0.00506 0.00407 1.67772 A17 0.99362 0.00003 0.00000 0.03156 0.03164 1.02526 A18 1.83240 0.00070 0.00000 0.02334 0.02221 1.85461 A19 2.06816 -0.00078 0.00000 -0.00199 -0.00177 2.06639 A20 1.65020 0.00124 0.00000 0.01677 0.01653 1.66673 A21 1.84769 0.00087 0.00000 0.01190 0.01141 1.85910 A22 2.16887 0.00003 0.00000 -0.02341 -0.02358 2.14529 A23 1.57884 -0.00040 0.00000 -0.04629 -0.04637 1.53246 A24 1.51133 -0.00025 0.00000 0.00021 0.00091 1.51225 A25 0.92482 0.00123 0.00000 0.00614 0.00631 0.93113 A26 1.01753 0.00091 0.00000 0.01421 0.01438 1.03192 A27 0.75955 0.00055 0.00000 0.00848 0.00860 0.76814 A28 0.76733 0.00042 0.00000 -0.00008 0.00024 0.76757 A29 1.02368 0.00073 0.00000 0.00692 0.00711 1.03080 A30 0.93354 0.00071 0.00000 0.01426 0.01447 0.94801 A31 2.09307 0.00019 0.00000 -0.00788 -0.00777 2.08531 A32 2.07819 -0.00034 0.00000 -0.00514 -0.00491 2.07328 A33 2.21566 0.00058 0.00000 0.00880 0.00725 2.22291 A34 1.68235 -0.00035 0.00000 -0.02719 -0.02687 1.65547 A35 1.97711 0.00004 0.00000 0.00398 0.00362 1.98073 A36 2.28139 0.00045 0.00000 0.00091 0.00034 2.28173 A37 1.47287 -0.00018 0.00000 0.02493 0.02551 1.49838 A38 2.34684 0.00039 0.00000 0.01583 0.01443 2.36127 A39 1.52360 -0.00010 0.00000 -0.02400 -0.02331 1.50029 A40 1.46768 -0.00021 0.00000 -0.01565 -0.01506 1.45262 A41 1.08021 -0.00007 0.00000 0.04478 0.04479 1.12500 A42 2.13839 -0.00061 0.00000 0.00851 0.00765 2.14605 A43 0.74596 0.00039 0.00000 -0.02235 -0.02205 0.72391 A44 0.85996 0.00050 0.00000 -0.00543 -0.00518 0.85478 A45 0.85652 0.00040 0.00000 0.00109 0.00124 0.85777 A46 0.88370 0.00052 0.00000 -0.01922 -0.01854 0.86516 A47 0.75616 -0.00040 0.00000 0.00223 0.00210 0.75826 A48 1.14949 -0.00016 0.00000 -0.01600 -0.01573 1.13376 A49 0.76020 0.00096 0.00000 0.00884 0.00881 0.76901 A50 0.86022 -0.00059 0.00000 -0.00277 -0.00258 0.85764 A51 0.86317 -0.00090 0.00000 -0.00282 -0.00242 0.86075 A52 2.26192 -0.00015 0.00000 0.01933 0.01883 2.28075 A53 0.71693 -0.00076 0.00000 -0.00380 -0.00339 0.71354 A54 0.86687 -0.00077 0.00000 -0.00491 -0.00458 0.86229 A55 1.13008 -0.00063 0.00000 -0.00346 -0.00298 1.12710 A56 1.67301 -0.00050 0.00000 -0.02166 -0.02162 1.65139 A57 2.32039 -0.00011 0.00000 0.03888 0.03839 2.35879 A58 1.15472 -0.00026 0.00000 0.00185 0.00244 1.15716 A59 0.75856 0.00007 0.00000 0.00217 0.00203 0.76059 A60 2.19484 -0.00100 0.00000 0.02345 0.02194 2.21678 A61 1.45786 0.00065 0.00000 0.03947 0.03977 1.49763 A62 1.52165 -0.00020 0.00000 -0.04571 -0.04537 1.47629 A63 1.49510 0.00064 0.00000 -0.00190 -0.00120 1.49389 A64 2.20092 -0.00040 0.00000 -0.02632 -0.02701 2.17391 A65 2.08311 0.00023 0.00000 -0.00752 -0.00753 2.07558 A66 2.07646 -0.00033 0.00000 -0.00286 -0.00259 2.07386 A67 1.98094 0.00057 0.00000 0.00093 0.00061 1.98155 A68 0.94455 -0.00150 0.00000 -0.00591 -0.00573 0.93882 A69 1.05340 -0.00118 0.00000 -0.01216 -0.01198 1.04142 A70 1.67655 -0.00109 0.00000 0.00305 0.00192 1.67847 A71 0.78172 -0.00074 0.00000 -0.00768 -0.00755 0.77416 A72 0.77519 -0.00106 0.00000 -0.00126 -0.00100 0.77419 A73 2.06554 0.00009 0.00000 0.04005 0.03989 2.10542 A74 1.04758 -0.00125 0.00000 -0.00542 -0.00524 1.04234 A75 1.70077 -0.00113 0.00000 -0.01256 -0.01277 1.68799 A76 0.96950 -0.00099 0.00000 -0.01026 -0.01010 0.95940 A77 1.87483 -0.00081 0.00000 -0.00495 -0.00544 1.86938 A78 1.41091 0.00082 0.00000 0.06139 0.06130 1.47221 A79 1.89008 -0.00096 0.00000 -0.01366 -0.01493 1.87514 A80 1.48435 0.00074 0.00000 0.00916 0.01000 1.49436 A81 2.09700 -0.00079 0.00000 0.00408 0.00336 2.10037 A82 2.05302 0.00033 0.00000 0.00518 0.00534 2.05836 A83 2.06058 0.00049 0.00000 0.00060 0.00066 2.06124 A84 0.68760 -0.00095 0.00000 0.01574 0.01593 0.70353 A85 1.68512 0.00044 0.00000 -0.00638 -0.00654 1.67859 A86 0.84789 -0.00084 0.00000 0.00328 0.00344 0.85133 A87 0.86415 -0.00116 0.00000 -0.00165 -0.00152 0.86262 A88 2.29793 -0.00090 0.00000 -0.00023 -0.00061 2.29732 A89 0.84174 -0.00099 0.00000 0.01060 0.01100 0.85274 A90 0.76089 0.00005 0.00000 0.00081 0.00076 0.76166 A91 2.22447 -0.00085 0.00000 -0.00183 -0.00292 2.22155 A92 1.56111 0.00016 0.00000 -0.02508 -0.02472 1.53639 A93 1.42476 0.00022 0.00000 0.00475 0.00515 1.42991 A94 1.11230 -0.00082 0.00000 0.01067 0.01093 1.12323 A95 1.60437 0.00011 0.00000 0.02279 0.02301 1.62738 A96 2.40150 -0.00083 0.00000 -0.01145 -0.01239 2.38911 A97 1.19415 0.00047 0.00000 -0.04195 -0.04195 1.15221 A98 1.47633 0.00035 0.00000 0.01563 0.01625 1.49258 A99 2.14922 0.00024 0.00000 -0.00735 -0.00807 2.14115 A100 2.06336 0.00016 0.00000 0.00671 0.00669 2.07006 A101 2.06735 0.00027 0.00000 0.00648 0.00671 2.07405 A102 1.98970 -0.00017 0.00000 -0.00007 -0.00042 1.98929 A103 0.79302 -0.00118 0.00000 -0.01100 -0.01096 0.78206 D1 -3.10979 -0.00013 0.00000 0.00058 0.00075 -3.10903 D2 -0.31750 0.00000 0.00000 -0.00577 -0.00587 -0.32337 D3 -2.33446 0.00009 0.00000 -0.00847 -0.00833 -2.34279 D4 -1.53568 0.00025 0.00000 0.03121 0.03095 -1.50473 D5 -1.96474 0.00000 0.00000 -0.01786 -0.01818 -1.98292 D6 0.64793 0.00051 0.00000 -0.02858 -0.02847 0.61946 D7 -2.84297 0.00064 0.00000 -0.03493 -0.03510 -2.87806 D8 1.42326 0.00073 0.00000 -0.03763 -0.03756 1.38570 D9 2.22203 0.00090 0.00000 0.00205 0.00173 2.22376 D10 1.79298 0.00064 0.00000 -0.04702 -0.04741 1.74557 D11 -0.44092 -0.00024 0.00000 -0.03249 -0.03291 -0.47383 D12 2.35137 -0.00011 0.00000 -0.03883 -0.03953 2.31183 D13 0.33440 -0.00002 0.00000 -0.04154 -0.04200 0.29241 D14 1.13318 0.00015 0.00000 -0.00186 -0.00271 1.13047 D15 0.70413 -0.00011 0.00000 -0.05092 -0.05184 0.65228 D16 -1.07336 -0.00055 0.00000 -0.07180 -0.07119 -1.14456 D17 1.71893 -0.00041 0.00000 -0.07814 -0.07782 1.64111 D18 -0.29804 -0.00032 0.00000 -0.08085 -0.08028 -0.37832 D19 0.50074 -0.00016 0.00000 -0.04117 -0.04100 0.45975 D20 0.07168 -0.00042 0.00000 -0.09023 -0.09013 -0.01845 D21 2.54953 0.00001 0.00000 0.00760 0.00767 2.55720 D22 3.01469 0.00023 0.00000 0.00441 0.00438 3.01906 D23 2.08128 0.00004 0.00000 0.05741 0.05732 2.13860 D24 -3.10945 -0.00071 0.00000 -0.05213 -0.05223 3.12150 D25 -2.64429 -0.00050 0.00000 -0.05533 -0.05553 -2.69982 D26 2.70549 -0.00068 0.00000 -0.00233 -0.00259 2.70290 D27 -1.82596 -0.00032 0.00000 -0.05618 -0.05567 -1.88163 D28 -2.58845 0.00087 0.00000 -0.00129 -0.00136 -2.58981 D29 0.23689 -0.00012 0.00000 0.01329 0.01347 0.25037 D30 2.71619 -0.00007 0.00000 0.00231 0.00205 2.71825 D31 -1.87093 0.00017 0.00000 0.01829 0.01841 -1.85252 D32 2.11954 0.00135 0.00000 -0.03932 -0.03910 2.08044 D33 2.71882 0.00058 0.00000 -0.03816 -0.03839 2.68043 D34 3.09987 0.00056 0.00000 0.00139 0.00102 3.10089 D35 -0.61200 0.00035 0.00000 -0.01478 -0.01492 -0.62692 D36 1.23300 0.00017 0.00000 -0.03580 -0.03610 1.19690 D37 0.45796 0.00013 0.00000 0.02240 0.02238 0.48034 D38 0.30692 0.00034 0.00000 0.00825 0.00816 0.31508 D39 2.87824 0.00013 0.00000 -0.00792 -0.00778 2.87046 D40 -1.55995 -0.00005 0.00000 -0.02894 -0.02896 -1.58890 D41 -2.33499 -0.00009 0.00000 0.02926 0.02952 -2.30547 D42 2.38078 0.00028 0.00000 -0.02950 -0.02983 2.35095 D43 -1.33109 0.00007 0.00000 -0.04567 -0.04576 -1.37686 D44 0.51391 -0.00011 0.00000 -0.06669 -0.06695 0.44696 D45 -0.26113 -0.00015 0.00000 -0.00849 -0.00847 -0.26960 D46 2.04225 0.00009 0.00000 -0.04089 -0.04124 2.00102 D47 -1.66962 -0.00012 0.00000 -0.05706 -0.05718 -1.72679 D48 0.17538 -0.00030 0.00000 -0.07809 -0.07836 0.09703 D49 -0.59966 -0.00034 0.00000 -0.01988 -0.01988 -0.61954 D50 -2.68363 -0.00092 0.00000 -0.00974 -0.00940 -2.69302 D51 -1.66439 -0.00011 0.00000 -0.00402 -0.00414 -1.66853 D52 -2.24379 0.00002 0.00000 0.06446 0.06452 -2.17927 D53 -3.01058 -0.00089 0.00000 -0.05749 -0.05729 -3.06787 D54 -1.99134 -0.00008 0.00000 -0.05177 -0.05203 -2.04337 D55 -2.57075 0.00005 0.00000 0.01671 0.01663 -2.55412 D56 2.81612 -0.00054 0.00000 -0.05995 -0.05959 2.75653 D57 -2.44782 0.00027 0.00000 -0.05423 -0.05433 -2.50216 D58 -3.02723 0.00040 0.00000 0.01425 0.01433 -3.01290 D59 2.40914 -0.00025 0.00000 0.01000 0.00974 2.41888 D60 -2.42275 -0.00030 0.00000 0.00080 0.00041 -2.42234 D61 3.05222 0.00005 0.00000 0.05964 0.05982 3.11205 D62 -3.08336 -0.00018 0.00000 -0.03700 -0.03694 -3.12030 D63 -1.63206 -0.00023 0.00000 -0.04621 -0.04627 -1.67833 D64 -2.44028 0.00011 0.00000 0.01264 0.01315 -2.42713 D65 1.78246 -0.00053 0.00000 -0.05382 -0.05364 1.72882 D66 -3.04943 -0.00057 0.00000 -0.06302 -0.06297 -3.11240 D67 2.42554 -0.00023 0.00000 -0.00417 -0.00355 2.42199 D68 2.71506 0.00124 0.00000 -0.01329 -0.01334 2.70172 D69 1.68723 0.00018 0.00000 -0.01375 -0.01359 1.67365 D70 2.07533 0.00061 0.00000 0.05230 0.05243 2.12776 D71 -3.11414 0.00090 0.00000 -0.05256 -0.05263 3.11642 D72 2.14122 -0.00017 0.00000 -0.05302 -0.05287 2.08835 D73 2.52932 0.00027 0.00000 0.01303 0.01315 2.54246 D74 -2.64845 0.00033 0.00000 -0.05756 -0.05747 -2.70592 D75 2.60691 -0.00074 0.00000 -0.05802 -0.05772 2.54919 D76 2.99500 -0.00030 0.00000 0.00803 0.00830 3.00331 D77 1.99452 -0.00051 0.00000 -0.05647 -0.05712 1.93740 D78 -2.58959 0.00014 0.00000 0.02060 0.02040 -2.56919 D79 -3.04581 -0.00008 0.00000 0.01791 0.01754 -3.02826 D80 -2.24856 0.00036 0.00000 0.05819 0.05793 -2.19064 D81 -3.01436 0.00069 0.00000 -0.05891 -0.05855 -3.07291 D82 2.81261 0.00047 0.00000 -0.06160 -0.06140 2.75120 D83 -2.67333 0.00090 0.00000 -0.02132 -0.02102 -2.69435 D84 -1.99517 -0.00031 0.00000 -0.05364 -0.05367 -2.04884 D85 -2.45139 -0.00053 0.00000 -0.05633 -0.05653 -2.50791 D86 -1.65414 -0.00009 0.00000 -0.01606 -0.01614 -1.67028 D87 -0.24051 0.00032 0.00000 -0.01093 -0.01101 -0.25152 D88 -2.76109 -0.00004 0.00000 0.03097 0.03159 -2.72950 D89 1.84753 0.00014 0.00000 -0.00968 -0.01028 1.83725 D90 -1.97495 -0.00150 0.00000 -0.05867 -0.05938 -2.03433 D91 -2.57345 -0.00054 0.00000 -0.06360 -0.06398 -2.63742 D92 -1.72812 -0.00088 0.00000 -0.05199 -0.05234 -1.78046 D93 2.09867 0.00063 0.00000 -0.04601 -0.04586 2.05281 D94 -2.00078 0.00093 0.00000 -0.04230 -0.04256 -2.04334 D95 -2.59945 0.00018 0.00000 -0.04692 -0.04674 -2.64619 D96 -1.73926 0.00064 0.00000 -0.04213 -0.04241 -1.78168 D97 -0.27617 -0.00025 0.00000 0.01378 0.01348 -0.26269 D98 -2.72376 0.00025 0.00000 0.01231 0.01278 -2.71098 D99 1.80331 -0.00036 0.00000 0.02011 0.02008 1.82339 D100 2.15077 -0.00143 0.00000 -0.06038 -0.05972 2.09105 D101 2.74760 -0.00019 0.00000 -0.05800 -0.05775 2.68984 D102 1.87394 -0.00078 0.00000 -0.05216 -0.05182 1.82212 D103 0.27276 0.00036 0.00000 -0.01144 -0.01122 0.26155 D104 2.67429 -0.00017 0.00000 0.02513 0.02468 2.69897 D105 -1.82083 0.00020 0.00000 -0.01649 -0.01606 -1.83690 D106 -2.10126 0.00080 0.00000 0.04518 0.04505 -2.05622 D107 -0.95777 -0.00036 0.00000 0.03775 0.03766 -0.92011 D108 -0.21397 0.00004 0.00000 -0.04072 -0.04019 -0.25416 D109 -0.55500 0.00032 0.00000 -0.05233 -0.05135 -0.60635 D110 0.53776 0.00007 0.00000 -0.03116 -0.03074 0.50702 D111 -2.19627 -0.00015 0.00000 -0.05763 -0.05691 -2.25318 D112 0.54162 -0.00087 0.00000 -0.08229 -0.08318 0.45844 D113 0.20059 -0.00060 0.00000 -0.09389 -0.09434 0.10626 D114 1.29336 -0.00085 0.00000 -0.07273 -0.07373 1.21962 D115 -1.44067 -0.00107 0.00000 -0.09919 -0.09990 -1.54057 D116 2.36059 -0.00049 0.00000 -0.01386 -0.01410 2.34648 D117 2.01955 -0.00021 0.00000 -0.02546 -0.02526 1.99430 D118 3.11232 -0.00046 0.00000 -0.00430 -0.00465 3.10767 D119 0.37829 -0.00068 0.00000 -0.03076 -0.03082 0.34747 D120 -1.36492 0.00057 0.00000 -0.03109 -0.03119 -1.39611 D121 -1.70595 0.00085 0.00000 -0.04270 -0.04235 -1.74830 D122 -0.61319 0.00059 0.00000 -0.02153 -0.02174 -0.63493 D123 2.93597 0.00038 0.00000 -0.04799 -0.04791 2.88806 D124 -0.33059 0.00024 0.00000 -0.05993 -0.05992 -0.39051 D125 0.28938 -0.00036 0.00000 -0.01194 -0.01198 0.27740 D126 -2.30993 0.00059 0.00000 -0.02634 -0.02606 -2.33599 D127 1.44827 0.00020 0.00000 -0.04854 -0.04852 1.39975 D128 0.04407 -0.00009 0.00000 -0.07164 -0.07167 -0.02760 D129 0.66404 -0.00068 0.00000 -0.02365 -0.02373 0.64031 D130 -1.93527 0.00027 0.00000 -0.03805 -0.03781 -1.97308 D131 1.82293 -0.00012 0.00000 -0.06025 -0.06027 1.76266 D132 -1.13926 0.00042 0.00000 -0.02969 -0.02951 -1.16877 D133 -0.51929 -0.00018 0.00000 0.01830 0.01843 -0.50086 D134 -3.11860 0.00077 0.00000 0.00389 0.00435 -3.11425 D135 0.63960 0.00038 0.00000 -0.01831 -0.01811 0.62149 D136 1.59304 0.00060 0.00000 -0.00207 -0.00223 1.59081 D137 2.21301 0.00000 0.00000 0.04592 0.04571 2.25872 D138 -0.38630 0.00095 0.00000 0.03152 0.03163 -0.35467 D139 -2.91128 0.00056 0.00000 0.00932 0.00917 -2.90211 Item Value Threshold Converged? Maximum Force 0.005643 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.094722 0.001800 NO RMS Displacement 0.020957 0.001200 NO Predicted change in Energy=-1.200620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209180 1.783485 -3.050616 2 6 0 -0.235838 0.686513 -2.187463 3 6 0 -0.548508 -0.578495 -2.678314 4 1 0 0.063690 2.749339 -2.662398 5 1 0 0.293567 0.756395 -1.254087 6 1 0 -0.529749 -1.423718 -2.013458 7 1 0 -1.282162 -0.663971 -3.459352 8 1 0 -0.919213 1.826343 -3.856687 9 6 0 1.067668 -0.986712 -3.812478 10 6 0 1.067320 0.088885 -4.684461 11 6 0 1.376492 1.362635 -4.227022 12 1 0 0.793807 -1.958803 -4.184829 13 1 0 0.497023 0.001003 -5.593816 14 1 0 1.342888 2.182519 -4.923458 15 1 0 2.121547 1.471300 -3.460062 16 1 0 1.803759 -1.018689 -3.028659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396098 0.000000 3 C 2.415099 1.392459 0.000000 4 H 1.076125 2.137879 3.383713 0.000000 5 H 2.129597 1.075334 2.125898 2.451124 0.000000 6 H 3.385944 2.137695 1.075540 4.264704 2.450997 7 H 2.703404 2.129860 1.074977 3.754615 3.059992 8 H 1.075051 2.133664 2.703560 1.801206 3.064172 9 C 3.144005 2.671982 2.016183 4.035930 3.191084 10 C 2.677792 2.879302 2.661000 3.489130 3.579348 11 C 2.018762 2.686363 3.141991 2.468693 3.221583 12 H 4.036971 3.470927 2.444718 5.001746 4.026386 13 H 3.184938 3.551091 3.151048 4.041576 4.409677 14 H 2.464889 3.495150 4.030043 2.658951 4.074210 15 H 2.386921 2.791534 3.455717 2.550377 2.952783 16 H 3.450302 2.788419 2.418609 4.166535 2.929285 6 7 8 9 10 6 H 0.000000 7 H 1.798319 0.000000 8 H 3.756604 2.547797 0.000000 9 C 2.445238 2.398032 3.444261 0.000000 10 C 3.460181 2.754586 2.765915 1.384653 0.000000 11 C 4.037002 3.429998 2.371167 2.405546 1.388264 12 H 2.598647 2.551970 4.167667 1.076385 2.125433 13 H 3.987863 2.857205 2.890538 2.115273 1.076981 14 H 4.997981 4.139685 2.526255 3.369577 2.125173 15 H 4.183678 4.018036 3.087003 2.697533 2.126410 16 H 2.576808 3.135957 4.024228 1.075744 2.123851 11 12 13 14 15 11 C 0.000000 12 H 3.372425 0.000000 13 H 2.120291 2.431904 0.000000 14 H 1.076272 4.242358 2.433903 0.000000 15 H 1.074776 3.748838 3.058391 1.803793 0.000000 16 H 2.699877 1.800152 3.054072 3.748385 2.546987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995403 -1.196526 0.243855 2 6 0 -1.416674 0.026591 -0.281126 3 6 0 -0.951430 1.218038 0.269278 4 1 0 -1.339836 -2.108768 -0.211366 5 1 0 -1.813449 0.045497 -1.280403 6 1 0 -1.251740 2.154780 -0.165597 7 1 0 -0.791735 1.270239 1.331044 8 1 0 -0.831281 -1.277099 1.303245 9 6 0 0.990793 1.185677 -0.270830 10 6 0 1.406996 -0.014285 0.280651 11 6 0 0.962900 -1.219579 -0.245962 12 1 0 1.324026 2.106906 0.175148 13 1 0 1.764568 -0.005592 1.296502 14 1 0 1.283709 -2.135020 0.220309 15 1 0 0.815610 -1.298464 -1.307671 16 1 0 0.857038 1.248024 -1.336404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915470 4.0394947 2.4772921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8153368481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619006969 A.U. after 12 cycles Convg = 0.4928D-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 -0.001190786 -0.004593549 0.001731107 2 6 -0.001055110 0.002234817 -0.005317834 3 6 0.001726967 0.001627647 0.001449060 4 1 0.000736817 -0.000391212 -0.000059936 5 1 0.000053685 0.000158639 0.000044935 6 1 -0.000114067 0.000496662 0.001243616 7 1 0.000900501 0.000213971 -0.000115823 8 1 -0.000849728 0.000073953 0.001606557 9 6 0.000132968 -0.005068238 0.000856916 10 6 -0.001742776 0.002860446 -0.002118416 11 6 0.001924684 0.001042455 0.000189702 12 1 -0.000052008 0.000048466 0.000009309 13 1 0.001673013 0.000061914 -0.000302576 14 1 -0.000600333 0.000725563 0.001112322 15 1 0.000413997 -0.000092969 -0.000883287 16 1 -0.001957824 0.000601434 0.000554348 ------------------------------------------------------------------- Cartesian Forces: Max 0.005317834 RMS 0.001657103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003071715 RMS 0.000398373 Search for a saddle point. Step number 22 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 13 14 15 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03134 0.00131 0.00275 0.00527 0.00670 Eigenvalues --- 0.00793 0.00876 0.00906 0.00919 0.00965 Eigenvalues --- 0.01114 0.01180 0.01252 0.01414 0.01472 Eigenvalues --- 0.01544 0.01569 0.01893 0.01989 0.02691 Eigenvalues --- 0.03257 0.03457 0.03703 0.04284 0.04651 Eigenvalues --- 0.04842 0.05275 0.05559 0.12302 0.17207 Eigenvalues --- 0.17750 0.18239 0.22022 0.23174 0.23646 Eigenvalues --- 0.24526 0.25345 0.27411 0.29035 0.30271 Eigenvalues --- 0.30925 0.31717 Eigenvectors required to have negative eigenvalues: R5 R17 R7 R22 R26 1 -0.28747 0.28444 -0.17191 -0.16683 0.16563 R29 R25 R33 R8 D119 1 -0.16432 0.15891 0.15248 -0.15162 -0.14596 RFO step: Lambda0=2.813549215D-05 Lambda=-6.08250684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815827 RMS(Int)= 0.00012414 Iteration 2 RMS(Cart)= 0.00006567 RMS(Int)= 0.00008380 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63824 -0.00307 0.00000 -0.01241 -0.01236 2.62589 R2 2.03358 0.00008 0.00000 -0.00022 -0.00018 2.03340 R3 2.03155 -0.00039 0.00000 -0.00248 -0.00231 2.02924 R4 5.06029 -0.00017 0.00000 -0.00162 -0.00165 5.05864 R5 3.81491 0.00043 0.00000 -0.00171 -0.00170 3.81320 R6 6.01866 -0.00004 0.00000 0.03207 0.03211 6.05077 R7 4.65797 0.00033 0.00000 -0.00551 -0.00546 4.65251 R8 2.63137 -0.00143 0.00000 -0.00908 -0.00906 2.62230 R9 2.03209 0.00055 0.00000 0.00260 0.00270 2.03479 R10 5.04931 0.00002 0.00000 0.00244 0.00231 5.05162 R11 5.44109 -0.00024 0.00000 -0.00163 -0.00160 5.43950 R12 5.07649 -0.00050 0.00000 -0.01251 -0.01248 5.06401 R13 5.27523 0.00021 0.00000 -0.01851 -0.01848 5.25675 R14 5.26935 -0.00023 0.00000 -0.04336 -0.04338 5.22597 R15 2.03248 0.00043 0.00000 0.00098 0.00097 2.03344 R16 2.03141 -0.00001 0.00000 -0.00077 -0.00078 2.03064 R17 3.81003 -0.00003 0.00000 0.00748 0.00752 3.81756 R18 5.02856 0.00041 0.00000 0.02356 0.02355 5.05211 R19 4.61985 0.00036 0.00000 0.00957 0.00957 4.62942 R20 5.95462 0.00045 0.00000 0.07669 0.07635 6.03097 R21 4.57051 -0.00065 0.00000 -0.05539 -0.05555 4.51495 R22 4.66515 -0.00033 0.00000 -0.02573 -0.02583 4.63932 R23 6.03028 -0.00010 0.00000 0.01065 0.01060 6.04088 R24 6.08791 -0.00040 0.00000 -0.02200 -0.02196 6.06595 R25 4.62083 -0.00006 0.00000 0.01457 0.01474 4.63557 R26 4.53162 -0.00035 0.00000 -0.01130 -0.01129 4.52033 R27 5.20541 -0.00020 0.00000 0.02500 0.02505 5.23046 R28 5.22682 -0.00018 0.00000 0.02360 0.02357 5.25039 R29 4.48086 0.00035 0.00000 0.02908 0.02907 4.50993 R30 2.61661 0.00241 0.00000 0.00862 0.00873 2.62535 R31 2.03407 -0.00032 0.00000 -0.00122 -0.00122 2.03286 R32 2.03286 -0.00053 0.00000 -0.00188 -0.00155 2.03131 R33 2.62344 0.00084 0.00000 0.00448 0.00441 2.62785 R34 2.03520 -0.00072 0.00000 -0.00198 -0.00161 2.03359 R35 2.03386 -0.00043 0.00000 0.00004 0.00004 2.03390 R36 2.03103 -0.00054 0.00000 -0.00224 -0.00225 2.02878 A1 2.07948 -0.00009 0.00000 -0.00191 -0.00200 2.07748 A2 2.07406 0.00005 0.00000 -0.00112 -0.00125 2.07280 A3 1.62900 0.00028 0.00000 0.00688 0.00675 1.63575 A4 2.22558 0.00049 0.00000 -0.00017 -0.00023 2.22535 A5 1.98470 -0.00012 0.00000 0.00210 0.00227 1.98697 A6 2.30128 -0.00019 0.00000 -0.01331 -0.01334 2.28793 A7 2.39522 -0.00019 0.00000 -0.01899 -0.01902 2.37620 A8 1.53993 -0.00037 0.00000 -0.01538 -0.01540 1.52453 A9 1.12635 0.00020 0.00000 0.01786 0.01804 1.14438 A10 1.40982 0.00012 0.00000 0.01960 0.01965 1.42947 A11 0.84823 0.00012 0.00000 0.00239 0.00237 0.85060 A12 0.71338 0.00016 0.00000 -0.00599 -0.00598 0.70740 A13 0.85565 0.00018 0.00000 -0.00387 -0.00383 0.85182 A14 2.09459 0.00059 0.00000 0.00677 0.00674 2.10133 A15 2.06710 -0.00011 0.00000 -0.00264 -0.00263 2.06447 A16 1.67772 0.00064 0.00000 0.00245 0.00237 1.68009 A17 1.02526 0.00008 0.00000 0.00563 0.00563 1.03089 A18 1.85461 0.00047 0.00000 0.01210 0.01200 1.86661 A19 2.06639 -0.00042 0.00000 -0.00203 -0.00204 2.06435 A20 1.66673 0.00049 0.00000 0.01123 0.01122 1.67795 A21 1.85910 0.00024 0.00000 0.00896 0.00893 1.86803 A22 2.14529 0.00003 0.00000 -0.00307 -0.00310 2.14219 A23 1.53246 -0.00006 0.00000 -0.00816 -0.00816 1.52430 A24 1.51225 -0.00018 0.00000 0.00129 0.00144 1.51368 A25 0.93113 0.00058 0.00000 0.00473 0.00472 0.93585 A26 1.03192 0.00037 0.00000 0.00638 0.00637 1.03828 A27 0.76814 0.00009 0.00000 0.00183 0.00182 0.76996 A28 0.76757 0.00033 0.00000 0.00537 0.00537 0.77294 A29 1.03080 0.00039 0.00000 0.01021 0.01019 1.04099 A30 0.94801 0.00031 0.00000 0.01154 0.01154 0.95955 A31 2.08531 0.00008 0.00000 -0.00610 -0.00608 2.07922 A32 2.07328 -0.00021 0.00000 0.00253 0.00253 2.07581 A33 2.22291 0.00037 0.00000 -0.00045 -0.00060 2.22231 A34 1.65547 -0.00021 0.00000 -0.01124 -0.01124 1.64423 A35 1.98073 0.00003 0.00000 0.00634 0.00633 1.98706 A36 2.28173 0.00040 0.00000 0.00292 0.00279 2.28451 A37 1.49838 -0.00008 0.00000 0.01153 0.01161 1.51000 A38 2.36127 0.00037 0.00000 0.00578 0.00551 2.36678 A39 1.50029 -0.00003 0.00000 -0.00842 -0.00831 1.49198 A40 1.45262 -0.00012 0.00000 -0.01378 -0.01376 1.43886 A41 1.12500 -0.00012 0.00000 0.01015 0.01017 1.13517 A42 2.14605 -0.00021 0.00000 -0.00327 -0.00347 2.14258 A43 0.72391 0.00034 0.00000 -0.01277 -0.01269 0.71123 A44 0.85478 0.00043 0.00000 -0.00030 -0.00029 0.85448 A45 0.85777 0.00033 0.00000 0.00394 0.00384 0.86161 A46 0.86516 0.00044 0.00000 -0.00786 -0.00772 0.85744 A47 0.75826 -0.00008 0.00000 0.00457 0.00451 0.76277 A48 1.13376 0.00014 0.00000 -0.00577 -0.00585 1.12791 A49 0.76901 0.00046 0.00000 0.00382 0.00378 0.77278 A50 0.85764 -0.00019 0.00000 -0.00466 -0.00465 0.85299 A51 0.86075 -0.00033 0.00000 -0.00084 -0.00083 0.85992 A52 2.28075 -0.00004 0.00000 -0.00042 -0.00047 2.28028 A53 0.71354 -0.00033 0.00000 -0.00410 -0.00405 0.70948 A54 0.86229 -0.00031 0.00000 -0.00692 -0.00689 0.85539 A55 1.12710 -0.00023 0.00000 -0.00200 -0.00198 1.12511 A56 1.65139 -0.00034 0.00000 -0.00759 -0.00753 1.64386 A57 2.35879 -0.00005 0.00000 0.00323 0.00317 2.36196 A58 1.15716 -0.00016 0.00000 -0.02328 -0.02312 1.13404 A59 0.76059 0.00012 0.00000 0.00128 0.00124 0.76182 A60 2.21678 -0.00048 0.00000 0.00422 0.00392 2.22070 A61 1.49763 0.00026 0.00000 0.00953 0.00953 1.50716 A62 1.47629 -0.00013 0.00000 -0.04097 -0.04082 1.43546 A63 1.49389 0.00027 0.00000 -0.00394 -0.00394 1.48995 A64 2.17391 -0.00013 0.00000 -0.03565 -0.03564 2.13828 A65 2.07558 0.00025 0.00000 0.00588 0.00583 2.08141 A66 2.07386 -0.00023 0.00000 0.00444 0.00419 2.07805 A67 1.98155 0.00026 0.00000 0.00534 0.00521 1.98676 A68 0.93882 -0.00072 0.00000 -0.00433 -0.00434 0.93448 A69 1.04142 -0.00054 0.00000 -0.00338 -0.00339 1.03803 A70 1.67847 -0.00060 0.00000 -0.00096 -0.00109 1.67738 A71 0.77416 -0.00028 0.00000 -0.00270 -0.00272 0.77145 A72 0.77419 -0.00058 0.00000 -0.00438 -0.00438 0.76982 A73 2.10542 0.00000 0.00000 0.03042 0.03042 2.13584 A74 1.04234 -0.00061 0.00000 -0.00612 -0.00613 1.03621 A75 1.68799 -0.00041 0.00000 -0.00655 -0.00656 1.68143 A76 0.95940 -0.00048 0.00000 -0.00392 -0.00394 0.95545 A77 1.86938 -0.00024 0.00000 -0.00357 -0.00361 1.86578 A78 1.47221 0.00029 0.00000 0.03591 0.03589 1.50810 A79 1.87514 -0.00056 0.00000 -0.00876 -0.00889 1.86626 A80 1.49436 0.00040 0.00000 0.02329 0.02352 1.51788 A81 2.10037 -0.00031 0.00000 0.00419 0.00405 2.10442 A82 2.05836 0.00005 0.00000 0.00354 0.00345 2.06181 A83 2.06124 0.00028 0.00000 0.00047 0.00041 2.06165 A84 0.70353 -0.00054 0.00000 0.00132 0.00135 0.70488 A85 1.67859 0.00021 0.00000 0.00108 0.00105 1.67963 A86 0.85133 -0.00055 0.00000 0.00024 0.00024 0.85157 A87 0.86262 -0.00067 0.00000 -0.00380 -0.00382 0.85880 A88 2.29732 -0.00059 0.00000 -0.00310 -0.00311 2.29420 A89 0.85274 -0.00061 0.00000 -0.00085 -0.00085 0.85189 A90 0.76166 -0.00009 0.00000 0.00033 0.00033 0.76199 A91 2.22155 -0.00047 0.00000 0.00236 0.00236 2.22391 A92 1.53639 0.00005 0.00000 -0.00560 -0.00559 1.53080 A93 1.42991 0.00015 0.00000 -0.00066 -0.00069 1.42922 A94 1.12323 -0.00053 0.00000 -0.00196 -0.00196 1.12127 A95 1.62738 0.00009 0.00000 0.00613 0.00615 1.63353 A96 2.38911 -0.00056 0.00000 -0.00650 -0.00653 2.38258 A97 1.15221 0.00030 0.00000 -0.00567 -0.00568 1.14652 A98 1.49258 0.00013 0.00000 0.00333 0.00335 1.49593 A99 2.14115 0.00006 0.00000 -0.00315 -0.00321 2.13795 A100 2.07006 0.00013 0.00000 0.00332 0.00329 2.07335 A101 2.07405 0.00010 0.00000 -0.00003 0.00002 2.07408 A102 1.98929 -0.00008 0.00000 -0.00167 -0.00169 1.98760 A103 0.78206 -0.00059 0.00000 -0.00915 -0.00907 0.77298 D1 -3.10903 0.00001 0.00000 0.00671 0.00669 -3.10234 D2 -0.32337 0.00009 0.00000 0.01279 0.01276 -0.31061 D3 -2.34279 0.00005 0.00000 0.00717 0.00718 -2.33562 D4 -1.50473 0.00001 0.00000 0.01749 0.01749 -1.48724 D5 -1.98292 0.00007 0.00000 0.00527 0.00514 -1.97778 D6 0.61946 0.00034 0.00000 0.00775 0.00774 0.62720 D7 -2.87806 0.00042 0.00000 0.01383 0.01381 -2.86425 D8 1.38570 0.00038 0.00000 0.00820 0.00823 1.39392 D9 2.22376 0.00034 0.00000 0.01853 0.01854 2.24230 D10 1.74557 0.00040 0.00000 0.00631 0.00619 1.75176 D11 -0.47383 -0.00005 0.00000 -0.01731 -0.01738 -0.49121 D12 2.31183 0.00003 0.00000 -0.01123 -0.01131 2.30053 D13 0.29241 -0.00001 0.00000 -0.01686 -0.01689 0.27552 D14 1.13047 -0.00005 0.00000 -0.00653 -0.00658 1.12389 D15 0.65228 0.00002 0.00000 -0.01875 -0.01893 0.63335 D16 -1.14456 -0.00022 0.00000 -0.01950 -0.01952 -1.16408 D17 1.64111 -0.00014 0.00000 -0.01342 -0.01345 1.62766 D18 -0.37832 -0.00018 0.00000 -0.01905 -0.01904 -0.39735 D19 0.45975 -0.00022 0.00000 -0.00872 -0.00873 0.45102 D20 -0.01845 -0.00016 0.00000 -0.02094 -0.02108 -0.03952 D21 2.55720 0.00003 0.00000 -0.00682 -0.00680 2.55040 D22 3.01906 0.00017 0.00000 -0.00854 -0.00851 3.01055 D23 2.13860 0.00010 0.00000 0.00936 0.00934 2.14794 D24 3.12150 -0.00027 0.00000 -0.01015 -0.01016 3.11135 D25 -2.69982 -0.00013 0.00000 -0.01187 -0.01187 -2.71169 D26 2.70290 -0.00019 0.00000 0.00603 0.00598 2.70889 D27 -1.88163 -0.00028 0.00000 -0.01263 -0.01251 -1.89415 D28 -2.58981 0.00032 0.00000 -0.00018 -0.00010 -2.58991 D29 0.25037 -0.00007 0.00000 0.00581 0.00577 0.25613 D30 2.71825 -0.00002 0.00000 -0.01322 -0.01306 2.70518 D31 -1.85252 0.00007 0.00000 0.01444 0.01417 -1.83835 D32 2.08044 0.00053 0.00000 -0.00291 -0.00292 2.07752 D33 2.68043 0.00020 0.00000 0.00042 0.00039 2.68082 D34 3.10089 0.00040 0.00000 0.00089 0.00089 3.10178 D35 -0.62692 0.00021 0.00000 0.00810 0.00812 -0.61879 D36 1.19690 0.00013 0.00000 -0.01018 -0.01019 1.18671 D37 0.48034 -0.00001 0.00000 0.01295 0.01294 0.49328 D38 0.31508 0.00026 0.00000 -0.00506 -0.00507 0.31001 D39 2.87046 0.00007 0.00000 0.00215 0.00217 2.87263 D40 -1.58890 -0.00002 0.00000 -0.01614 -0.01615 -1.60505 D41 -2.30547 -0.00015 0.00000 0.00700 0.00699 -2.29848 D42 2.35095 0.00022 0.00000 -0.00735 -0.00739 2.34356 D43 -1.37686 0.00002 0.00000 -0.00013 -0.00015 -1.37701 D44 0.44696 -0.00006 0.00000 -0.01842 -0.01847 0.42849 D45 -0.26960 -0.00020 0.00000 0.00471 0.00467 -0.26493 D46 2.00102 0.00018 0.00000 -0.01034 -0.01040 1.99061 D47 -1.72679 -0.00002 0.00000 -0.00313 -0.00316 -1.72996 D48 0.09703 -0.00010 0.00000 -0.02141 -0.02148 0.07555 D49 -0.61954 -0.00024 0.00000 0.00172 0.00166 -0.61788 D50 -2.69302 -0.00041 0.00000 -0.00850 -0.00846 -2.70149 D51 -1.66853 0.00002 0.00000 -0.00404 -0.00409 -1.67261 D52 -2.17927 0.00002 0.00000 0.01130 0.01129 -2.16798 D53 -3.06787 -0.00040 0.00000 -0.01947 -0.01941 -3.08728 D54 -2.04337 0.00003 0.00000 -0.01502 -0.01503 -2.05840 D55 -2.55412 0.00002 0.00000 0.00033 0.00034 -2.55378 D56 2.75653 -0.00018 0.00000 -0.01829 -0.01825 2.73828 D57 -2.50216 0.00025 0.00000 -0.01384 -0.01387 -2.51602 D58 -3.01290 0.00024 0.00000 0.00150 0.00151 -3.01139 D59 2.41888 -0.00016 0.00000 0.00111 0.00110 2.41998 D60 -2.42234 -0.00019 0.00000 0.00086 0.00082 -2.42152 D61 3.11205 -0.00002 0.00000 0.01787 0.01795 3.12999 D62 -3.12030 -0.00019 0.00000 -0.00886 -0.00886 -3.12916 D63 -1.67833 -0.00022 0.00000 -0.00911 -0.00914 -1.68747 D64 -2.42713 -0.00005 0.00000 0.00790 0.00798 -2.41915 D65 1.72882 -0.00034 0.00000 -0.02196 -0.02194 1.70688 D66 -3.11240 -0.00038 0.00000 -0.02222 -0.02222 -3.13462 D67 2.42199 -0.00020 0.00000 -0.00521 -0.00510 2.41689 D68 2.70172 0.00068 0.00000 0.00385 0.00390 2.70562 D69 1.67365 0.00020 0.00000 0.00158 0.00162 1.67526 D70 2.12776 0.00042 0.00000 0.01223 0.01223 2.13999 D71 3.11642 0.00048 0.00000 -0.00705 -0.00701 3.10941 D72 2.08835 0.00000 0.00000 -0.00932 -0.00929 2.07906 D73 2.54246 0.00023 0.00000 0.00133 0.00132 2.54378 D74 -2.70592 0.00027 0.00000 -0.00838 -0.00838 -2.71430 D75 2.54919 -0.00021 0.00000 -0.01066 -0.01066 2.53853 D76 3.00331 0.00002 0.00000 -0.00001 -0.00005 3.00325 D77 1.93740 -0.00035 0.00000 -0.02012 -0.02035 1.91705 D78 -2.56919 0.00016 0.00000 0.01458 0.01461 -2.55458 D79 -3.02826 0.00007 0.00000 0.01459 0.01460 -3.01366 D80 -2.19064 0.00029 0.00000 0.02072 0.02076 -2.16987 D81 -3.07291 0.00035 0.00000 -0.01625 -0.01624 -3.08915 D82 2.75120 0.00026 0.00000 -0.01624 -0.01625 2.73496 D83 -2.69435 0.00048 0.00000 -0.01011 -0.01009 -2.70444 D84 -2.04884 -0.00013 0.00000 -0.01160 -0.01165 -2.06048 D85 -2.50791 -0.00022 0.00000 -0.01159 -0.01165 -2.51956 D86 -1.67028 0.00000 0.00000 -0.00546 -0.00549 -1.67578 D87 -0.25152 0.00024 0.00000 -0.00517 -0.00512 -0.25665 D88 -2.72950 -0.00007 0.00000 0.01852 0.01870 -2.71080 D89 1.83725 0.00013 0.00000 0.00154 0.00149 1.83875 D90 -2.03433 -0.00073 0.00000 -0.02163 -0.02188 -2.05620 D91 -2.63742 -0.00023 0.00000 -0.02356 -0.02373 -2.66115 D92 -1.78046 -0.00038 0.00000 -0.01431 -0.01440 -1.79486 D93 2.05281 0.00030 0.00000 -0.01515 -0.01504 2.03777 D94 -2.04334 0.00042 0.00000 -0.01171 -0.01171 -2.05505 D95 -2.64619 0.00004 0.00000 -0.01396 -0.01392 -2.66011 D96 -1.78168 0.00033 0.00000 -0.01157 -0.01159 -1.79326 D97 -0.26269 -0.00006 0.00000 0.00678 0.00674 -0.25595 D98 -2.71098 0.00010 0.00000 0.00369 0.00373 -2.70725 D99 1.82339 -0.00013 0.00000 0.01878 0.01896 1.84235 D100 2.09105 -0.00065 0.00000 -0.01634 -0.01629 2.07476 D101 2.68984 -0.00010 0.00000 -0.00925 -0.00923 2.68061 D102 1.82212 -0.00030 0.00000 -0.01103 -0.01102 1.81110 D103 0.26155 0.00023 0.00000 -0.00606 -0.00603 0.25552 D104 2.69897 -0.00012 0.00000 0.00231 0.00225 2.70122 D105 -1.83690 0.00021 0.00000 -0.00418 -0.00417 -1.84107 D106 -2.05622 0.00047 0.00000 0.01784 0.01778 -2.03844 D107 -0.92011 -0.00025 0.00000 0.00967 0.00973 -0.91038 D108 -0.25416 0.00000 0.00000 -0.01107 -0.01098 -0.26514 D109 -0.60635 0.00014 0.00000 -0.01316 -0.01297 -0.61932 D110 0.50702 0.00007 0.00000 -0.01340 -0.01335 0.49366 D111 -2.25318 -0.00005 0.00000 -0.03719 -0.03716 -2.29033 D112 0.45844 -0.00046 0.00000 -0.03238 -0.03233 0.42611 D113 0.10626 -0.00032 0.00000 -0.03447 -0.03433 0.07193 D114 1.21962 -0.00039 0.00000 -0.03471 -0.03471 1.18491 D115 -1.54057 -0.00050 0.00000 -0.05850 -0.05851 -1.59909 D116 2.34648 -0.00023 0.00000 -0.00885 -0.00883 2.33766 D117 1.99430 -0.00009 0.00000 -0.01094 -0.01082 1.98348 D118 3.10767 -0.00016 0.00000 -0.01117 -0.01120 3.09646 D119 0.34747 -0.00027 0.00000 -0.03496 -0.03501 0.31246 D120 -1.39611 0.00034 0.00000 0.02081 0.02086 -1.37525 D121 -1.74830 0.00048 0.00000 0.01872 0.01886 -1.72943 D122 -0.63493 0.00041 0.00000 0.01848 0.01848 -0.61645 D123 2.88806 0.00030 0.00000 -0.00531 -0.00532 2.88274 D124 -0.39051 0.00018 0.00000 -0.00580 -0.00581 -0.39632 D125 0.27740 -0.00023 0.00000 -0.00207 -0.00205 0.27534 D126 -2.33599 0.00040 0.00000 -0.00270 -0.00270 -2.33868 D127 1.39975 0.00015 0.00000 -0.00506 -0.00506 1.39469 D128 -0.02760 0.00006 0.00000 -0.01015 -0.01016 -0.03776 D129 0.64031 -0.00034 0.00000 -0.00641 -0.00640 0.63390 D130 -1.97308 0.00028 0.00000 -0.00705 -0.00705 -1.98013 D131 1.76266 0.00003 0.00000 -0.00941 -0.00941 1.75325 D132 -1.16877 0.00030 0.00000 0.00600 0.00604 -1.16273 D133 -0.50086 -0.00011 0.00000 0.00973 0.00980 -0.49107 D134 -3.11425 0.00052 0.00000 0.00910 0.00915 -3.10510 D135 0.62149 0.00027 0.00000 0.00674 0.00679 0.62828 D136 1.59081 0.00036 0.00000 0.03048 0.03049 1.62130 D137 2.25872 -0.00004 0.00000 0.03422 0.03425 2.29297 D138 -0.35467 0.00058 0.00000 0.03358 0.03360 -0.32106 D139 -2.90211 0.00033 0.00000 0.03122 0.03124 -2.87088 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.064113 0.001800 NO RMS Displacement 0.008161 0.001200 NO Predicted change in Energy=-3.080596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214025 1.777561 -3.054411 2 6 0 -0.232417 0.687002 -2.193471 3 6 0 -0.545627 -0.578238 -2.669574 4 1 0 0.067302 2.742144 -2.669352 5 1 0 0.301334 0.763645 -1.261451 6 1 0 -0.517727 -1.414332 -1.992775 7 1 0 -1.280221 -0.673671 -3.448007 8 1 0 -0.935010 1.820787 -3.849027 9 6 0 1.060762 -0.992325 -3.822445 10 6 0 1.071638 0.092835 -4.689852 11 6 0 1.377703 1.367105 -4.224747 12 1 0 0.780320 -1.961300 -4.196154 13 1 0 0.530950 0.007297 -5.616349 14 1 0 1.344494 2.192602 -4.914575 15 1 0 2.118731 1.473302 -3.455214 16 1 0 1.774904 -1.026386 -3.019758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389559 0.000000 3 C 2.409947 1.387663 0.000000 4 H 1.076028 2.130705 3.376480 0.000000 5 H 2.123281 1.076765 2.121510 2.439552 0.000000 6 H 3.377497 2.130091 1.076052 4.251624 2.439115 7 H 2.701894 2.126779 1.074566 3.753654 3.057486 8 H 1.073826 2.126023 2.701490 1.801433 3.056410 9 C 3.144395 2.673201 2.020164 4.032721 3.196694 10 C 2.676920 2.878457 2.673464 3.479935 3.577330 11 C 2.017860 2.679759 3.146763 2.455023 3.209963 12 H 4.033779 3.471294 2.449784 4.996189 4.033266 13 H 3.201929 3.572230 3.191450 4.047117 4.426051 14 H 2.462001 3.486816 4.036105 2.640879 4.058992 15 H 2.386413 2.781755 3.453238 2.536908 2.935838 16 H 3.437899 2.765463 2.389211 4.152169 2.909856 6 7 8 9 10 6 H 0.000000 7 H 1.802130 0.000000 8 H 3.753104 2.549963 0.000000 9 C 2.453040 2.392058 3.449262 0.000000 10 C 3.474458 2.767842 2.778388 1.389275 0.000000 11 C 4.038656 3.439862 2.386553 2.414375 1.390597 12 H 2.615144 2.542349 4.167377 1.075741 2.132621 13 H 4.031258 2.906160 2.925955 2.120858 1.076131 14 H 5.001475 4.153971 2.543576 3.378907 2.129313 15 H 4.174694 4.020251 3.098575 2.708039 2.127540 16 H 2.541919 3.105091 4.017177 1.074925 2.129894 11 12 13 14 15 11 C 0.000000 12 H 3.381709 0.000000 13 H 2.121938 2.440187 0.000000 14 H 1.076295 4.253154 2.435139 0.000000 15 H 1.073584 3.759897 3.056260 1.801824 0.000000 16 H 2.708978 1.801990 3.059118 3.759982 2.560523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952203 -1.224975 0.251698 2 6 0 -1.412054 -0.025209 -0.277427 3 6 0 -0.999252 1.184488 0.262790 4 1 0 -1.257548 -2.149141 -0.207123 5 1 0 -1.809321 -0.027891 -1.278225 6 1 0 -1.338693 2.101657 -0.186064 7 1 0 -0.839508 1.252801 1.323218 8 1 0 -0.798272 -1.296804 1.312004 9 6 0 0.950926 1.224638 -0.262813 10 6 0 1.412116 0.030133 0.276211 11 6 0 1.001576 -1.189179 -0.251517 12 1 0 1.248991 2.154683 0.188177 13 1 0 1.802591 0.043207 1.278915 14 1 0 1.349722 -2.097224 0.209633 15 1 0 0.850533 -1.270157 -1.311333 16 1 0 0.784857 1.289498 -1.322850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913821 4.0378785 2.4732579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8094207728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619293541 A.U. after 12 cycles Convg = 0.7326D-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 0.000420177 0.000519535 -0.000829947 2 6 0.000136836 0.000549689 0.001027090 3 6 -0.000611003 -0.000720294 0.000308030 4 1 -0.000165212 -0.000010749 0.000034132 5 1 -0.000148482 -0.000100009 -0.000730867 6 1 -0.000197237 0.000150992 0.000102711 7 1 0.000173959 0.000013378 0.000266316 8 1 -0.000422727 0.000224775 -0.000082100 9 6 0.000136590 0.000630660 0.000104012 10 6 0.000066802 -0.000561136 0.000393144 11 6 -0.000397187 -0.000878501 0.000116460 12 1 0.000379536 -0.000010911 -0.000564571 13 1 0.000256106 -0.000061624 0.000070980 14 1 -0.000237100 0.000122013 0.000502182 15 1 0.000634813 0.000042035 0.000091502 16 1 -0.000025872 0.000090148 -0.000809074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027090 RMS 0.000415427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000543114 RMS 0.000098774 Search for a saddle point. Step number 23 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 13 14 15 16 17 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03027 0.00049 0.00269 0.00551 0.00696 Eigenvalues --- 0.00804 0.00860 0.00908 0.00941 0.01106 Eigenvalues --- 0.01117 0.01168 0.01306 0.01396 0.01500 Eigenvalues --- 0.01566 0.01608 0.01892 0.01994 0.02702 Eigenvalues --- 0.03255 0.03465 0.03715 0.04288 0.04654 Eigenvalues --- 0.04855 0.05264 0.05561 0.12341 0.17171 Eigenvalues --- 0.17777 0.18212 0.22100 0.23198 0.23648 Eigenvalues --- 0.24595 0.25305 0.27428 0.29050 0.30331 Eigenvalues --- 0.30944 0.31756 Eigenvectors required to have negative eigenvalues: R17 R5 R7 R26 R22 1 0.28746 -0.28485 -0.18523 0.17107 -0.17006 R25 R29 R33 R19 R8 1 0.16134 -0.15182 0.15048 0.14998 -0.14674 RFO step: Lambda0=2.270828336D-06 Lambda=-1.32828480D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01331199 RMS(Int)= 0.00028443 Iteration 2 RMS(Cart)= 0.00013272 RMS(Int)= 0.00018273 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62589 0.00035 0.00000 0.00113 0.00146 2.62735 R2 2.03340 -0.00008 0.00000 -0.00025 -0.00028 2.03312 R3 2.02924 0.00014 0.00000 0.00166 0.00188 2.03112 R4 5.05864 0.00005 0.00000 -0.01336 -0.01362 5.04502 R5 3.81320 -0.00007 0.00000 -0.00445 -0.00453 3.80867 R6 6.05077 -0.00001 0.00000 -0.03395 -0.03405 6.01672 R7 4.65251 -0.00032 0.00000 -0.02834 -0.02814 4.62437 R8 2.62230 0.00033 0.00000 0.00713 0.00742 2.62972 R9 2.03479 -0.00039 0.00000 -0.00337 -0.00302 2.03177 R10 5.05162 0.00012 0.00000 0.02020 0.02002 5.07164 R11 5.43950 0.00003 0.00000 0.00327 0.00325 5.44275 R12 5.06401 -0.00005 0.00000 -0.02332 -0.02366 5.04035 R13 5.25675 0.00010 0.00000 -0.03510 -0.03522 5.22154 R14 5.22597 0.00001 0.00000 0.04728 0.04710 5.27307 R15 2.03344 -0.00016 0.00000 -0.00031 -0.00038 2.03307 R16 2.03064 -0.00022 0.00000 0.00045 0.00069 2.03132 R17 3.81756 0.00016 0.00000 0.00016 0.00015 3.81771 R18 5.05211 -0.00002 0.00000 0.01532 0.01514 5.06725 R19 4.62942 0.00022 0.00000 0.03309 0.03332 4.66274 R20 6.03097 -0.00006 0.00000 0.03639 0.03636 6.06733 R21 4.51495 0.00004 0.00000 -0.00310 -0.00312 4.51183 R22 4.63932 0.00006 0.00000 0.00465 0.00490 4.64422 R23 6.04088 -0.00009 0.00000 0.04253 0.04249 6.08337 R24 6.06595 -0.00025 0.00000 -0.04192 -0.04195 6.02400 R25 4.63557 0.00023 0.00000 0.01041 0.01060 4.64618 R26 4.52033 0.00004 0.00000 -0.01657 -0.01661 4.50372 R27 5.23046 -0.00002 0.00000 0.03037 0.03023 5.26069 R28 5.25039 0.00022 0.00000 -0.03241 -0.03259 5.21780 R29 4.50993 0.00010 0.00000 0.01367 0.01358 4.52352 R30 2.62535 -0.00054 0.00000 -0.00171 -0.00154 2.62381 R31 2.03286 0.00004 0.00000 0.00223 0.00231 2.03517 R32 2.03131 -0.00039 0.00000 -0.00269 -0.00253 2.02878 R33 2.62785 -0.00020 0.00000 -0.00271 -0.00235 2.62550 R34 2.03359 -0.00005 0.00000 -0.00064 -0.00037 2.03322 R35 2.03390 -0.00001 0.00000 -0.00185 -0.00173 2.03217 R36 2.02878 0.00034 0.00000 0.00170 0.00197 2.03075 A1 2.07748 -0.00002 0.00000 0.00092 0.00090 2.07838 A2 2.07280 0.00001 0.00000 0.00004 0.00015 2.07295 A3 1.63575 -0.00004 0.00000 0.01506 0.01512 1.65087 A4 2.22535 -0.00007 0.00000 -0.00554 -0.00631 2.21904 A5 1.98697 0.00000 0.00000 -0.00325 -0.00330 1.98367 A6 2.28793 0.00003 0.00000 0.00803 0.00787 2.29580 A7 2.37620 0.00003 0.00000 -0.00449 -0.00486 2.37134 A8 1.52453 0.00005 0.00000 -0.01297 -0.01269 1.51184 A9 1.14438 0.00007 0.00000 -0.01348 -0.01337 1.13101 A10 1.42947 0.00005 0.00000 0.02279 0.02310 1.45257 A11 0.85060 -0.00001 0.00000 0.00538 0.00551 0.85612 A12 0.70740 -0.00007 0.00000 0.00646 0.00664 0.71404 A13 0.85182 -0.00002 0.00000 0.00921 0.00945 0.86127 A14 2.10133 -0.00007 0.00000 -0.00262 -0.00275 2.09858 A15 2.06447 0.00005 0.00000 0.00093 0.00099 2.06546 A16 1.68009 -0.00012 0.00000 -0.00717 -0.00744 1.67265 A17 1.03089 0.00005 0.00000 0.02003 0.02005 1.05094 A18 1.86661 -0.00017 0.00000 -0.00043 -0.00084 1.86577 A19 2.06435 0.00001 0.00000 0.00247 0.00248 2.06683 A20 1.67795 -0.00007 0.00000 0.00436 0.00414 1.68209 A21 1.86803 -0.00002 0.00000 -0.00496 -0.00529 1.86274 A22 2.14219 -0.00003 0.00000 0.00258 0.00256 2.14475 A23 1.52430 -0.00004 0.00000 -0.01341 -0.01325 1.51106 A24 1.51368 0.00011 0.00000 0.01908 0.01915 1.53284 A25 0.93585 -0.00014 0.00000 -0.00134 -0.00128 0.93457 A26 1.03828 -0.00008 0.00000 -0.00142 -0.00131 1.03697 A27 0.76996 0.00001 0.00000 0.00120 0.00134 0.77130 A28 0.77294 -0.00018 0.00000 -0.00498 -0.00493 0.76802 A29 1.04099 -0.00018 0.00000 -0.00462 -0.00457 1.03642 A30 0.95955 -0.00013 0.00000 -0.00476 -0.00469 0.95486 A31 2.07922 -0.00002 0.00000 -0.00195 -0.00191 2.07732 A32 2.07581 -0.00002 0.00000 0.00038 0.00044 2.07625 A33 2.22231 -0.00014 0.00000 0.00283 0.00218 2.22450 A34 1.64423 -0.00002 0.00000 -0.01378 -0.01370 1.63053 A35 1.98706 0.00005 0.00000 -0.00106 -0.00113 1.98594 A36 2.28451 -0.00002 0.00000 0.00261 0.00251 2.28702 A37 1.51000 0.00014 0.00000 0.02132 0.02138 1.53138 A38 2.36678 -0.00002 0.00000 0.01197 0.01173 2.37852 A39 1.49198 0.00017 0.00000 -0.00511 -0.00483 1.48715 A40 1.43886 0.00002 0.00000 -0.02067 -0.02034 1.41852 A41 1.13517 0.00004 0.00000 0.01152 0.01158 1.14675 A42 2.14258 -0.00009 0.00000 -0.01231 -0.01260 2.12998 A43 0.71123 -0.00012 0.00000 -0.00768 -0.00760 0.70363 A44 0.85448 -0.00014 0.00000 -0.00754 -0.00746 0.84702 A45 0.86161 -0.00021 0.00000 -0.00340 -0.00332 0.85829 A46 0.85744 -0.00015 0.00000 -0.01044 -0.01028 0.84716 A47 0.76277 -0.00008 0.00000 -0.00246 -0.00257 0.76020 A48 1.12791 -0.00021 0.00000 -0.00780 -0.00769 1.12021 A49 0.77278 -0.00008 0.00000 -0.00131 -0.00139 0.77139 A50 0.85299 0.00000 0.00000 -0.00218 -0.00211 0.85088 A51 0.85992 0.00000 0.00000 0.00039 0.00051 0.86042 A52 2.28028 0.00011 0.00000 0.01683 0.01663 2.29691 A53 0.70948 0.00002 0.00000 -0.00715 -0.00704 0.70245 A54 0.85539 0.00002 0.00000 -0.00527 -0.00515 0.85025 A55 1.12511 -0.00006 0.00000 -0.00489 -0.00473 1.12038 A56 1.64386 0.00001 0.00000 -0.01461 -0.01450 1.62936 A57 2.36196 0.00011 0.00000 0.02758 0.02727 2.38923 A58 1.13404 0.00007 0.00000 0.01947 0.01950 1.15354 A59 0.76182 -0.00009 0.00000 0.00011 0.00008 0.76190 A60 2.22070 0.00003 0.00000 0.00628 0.00584 2.22654 A61 1.50716 0.00009 0.00000 0.03170 0.03183 1.53898 A62 1.43546 0.00010 0.00000 -0.01097 -0.01083 1.42463 A63 1.48995 0.00007 0.00000 0.00228 0.00268 1.49263 A64 2.13828 0.00001 0.00000 -0.00069 -0.00098 2.13730 A65 2.08141 -0.00010 0.00000 -0.01290 -0.01286 2.06855 A66 2.07805 -0.00007 0.00000 -0.00329 -0.00328 2.07477 A67 1.98676 0.00006 0.00000 0.00193 0.00153 1.98829 A68 0.93448 0.00011 0.00000 0.00064 0.00075 0.93523 A69 1.03803 0.00005 0.00000 -0.00058 -0.00046 1.03757 A70 1.67738 0.00012 0.00000 0.00708 0.00689 1.68426 A71 0.77145 0.00002 0.00000 -0.00086 -0.00075 0.77070 A72 0.76982 0.00007 0.00000 0.00241 0.00252 0.77234 A73 2.13584 0.00004 0.00000 0.00136 0.00130 2.13715 A74 1.03621 0.00009 0.00000 0.00129 0.00143 1.03764 A75 1.68143 0.00004 0.00000 -0.00893 -0.00919 1.67224 A76 0.95545 0.00006 0.00000 -0.00014 -0.00002 0.95544 A77 1.86578 -0.00001 0.00000 0.00002 -0.00034 1.86544 A78 1.50810 0.00003 0.00000 0.01527 0.01536 1.52346 A79 1.86626 0.00011 0.00000 -0.00148 -0.00178 1.86448 A80 1.51788 -0.00003 0.00000 -0.01506 -0.01495 1.50293 A81 2.10442 0.00005 0.00000 -0.00284 -0.00303 2.10139 A82 2.06181 -0.00001 0.00000 0.00147 0.00149 2.06331 A83 2.06165 -0.00003 0.00000 0.00108 0.00118 2.06283 A84 0.70488 0.00006 0.00000 0.00843 0.00858 0.71346 A85 1.67963 0.00005 0.00000 0.01479 0.01480 1.69444 A86 0.85157 0.00005 0.00000 0.00273 0.00280 0.85437 A87 0.85880 0.00010 0.00000 0.00247 0.00263 0.86143 A88 2.29420 -0.00006 0.00000 -0.00845 -0.00880 2.28540 A89 0.85189 0.00007 0.00000 0.00701 0.00711 0.85901 A90 0.76199 0.00000 0.00000 -0.00210 -0.00210 0.75989 A91 2.22391 0.00009 0.00000 -0.00400 -0.00470 2.21921 A92 1.53080 -0.00014 0.00000 -0.02863 -0.02830 1.50250 A93 1.42922 0.00004 0.00000 0.02840 0.02847 1.45768 A94 1.12127 0.00005 0.00000 0.00628 0.00647 1.12774 A95 1.63353 0.00001 0.00000 0.01874 0.01887 1.65240 A96 2.38258 -0.00007 0.00000 -0.02225 -0.02271 2.35987 A97 1.14652 0.00007 0.00000 -0.00984 -0.00966 1.13686 A98 1.49593 -0.00013 0.00000 0.00384 0.00425 1.50017 A99 2.13795 0.00006 0.00000 0.01610 0.01576 2.15371 A100 2.07335 0.00007 0.00000 0.01006 0.01013 2.08348 A101 2.07408 0.00000 0.00000 -0.00297 -0.00279 2.07129 A102 1.98760 -0.00009 0.00000 -0.00530 -0.00549 1.98211 A103 0.77298 0.00009 0.00000 0.00055 0.00054 0.77352 D1 -3.10234 -0.00001 0.00000 -0.01670 -0.01652 -3.11886 D2 -0.31061 -0.00004 0.00000 -0.01373 -0.01371 -0.32431 D3 -2.33562 -0.00001 0.00000 -0.02842 -0.02828 -2.36390 D4 -1.48724 0.00002 0.00000 -0.01039 -0.01060 -1.49784 D5 -1.97778 -0.00009 0.00000 -0.03653 -0.03643 -2.01421 D6 0.62720 0.00002 0.00000 -0.01147 -0.01135 0.61585 D7 -2.86425 -0.00001 0.00000 -0.00850 -0.00854 -2.87279 D8 1.39392 0.00002 0.00000 -0.02319 -0.02312 1.37081 D9 2.24230 0.00005 0.00000 -0.00516 -0.00543 2.23686 D10 1.75176 -0.00006 0.00000 -0.03130 -0.03127 1.72049 D11 -0.49121 -0.00004 0.00000 -0.00458 -0.00457 -0.49578 D12 2.30053 -0.00006 0.00000 -0.00160 -0.00176 2.29876 D13 0.27552 -0.00003 0.00000 -0.01629 -0.01634 0.25918 D14 1.12389 0.00000 0.00000 0.00174 0.00135 1.12523 D15 0.63335 -0.00011 0.00000 -0.02441 -0.02449 0.60886 D16 -1.16408 -0.00001 0.00000 -0.04069 -0.04057 -1.20465 D17 1.62766 -0.00004 0.00000 -0.03772 -0.03776 1.58990 D18 -0.39735 -0.00001 0.00000 -0.05240 -0.05233 -0.44969 D19 0.45102 0.00002 0.00000 -0.03437 -0.03465 0.41637 D20 -0.03952 -0.00009 0.00000 -0.06052 -0.06048 -0.10000 D21 2.55040 -0.00003 0.00000 0.01218 0.01234 2.56273 D22 3.01055 -0.00009 0.00000 0.01012 0.01031 3.02086 D23 2.14794 -0.00004 0.00000 0.03832 0.03854 2.18648 D24 3.11135 0.00003 0.00000 -0.03887 -0.03908 3.07226 D25 -2.71169 -0.00003 0.00000 -0.04093 -0.04111 -2.75280 D26 2.70889 0.00001 0.00000 -0.01273 -0.01288 2.69600 D27 -1.89415 0.00008 0.00000 -0.03677 -0.03663 -1.93078 D28 -2.58991 -0.00009 0.00000 0.00072 0.00070 -2.58921 D29 0.25613 0.00004 0.00000 0.00163 0.00167 0.25781 D30 2.70518 -0.00003 0.00000 0.02308 0.02292 2.72811 D31 -1.83835 0.00002 0.00000 0.00639 0.00651 -1.83184 D32 2.07752 -0.00007 0.00000 -0.03411 -0.03399 2.04353 D33 2.68082 0.00000 0.00000 -0.03455 -0.03463 2.64619 D34 3.10178 -0.00002 0.00000 -0.00277 -0.00295 3.09883 D35 -0.61879 0.00001 0.00000 -0.00801 -0.00811 -0.62691 D36 1.18671 -0.00009 0.00000 -0.03580 -0.03579 1.15092 D37 0.49328 0.00004 0.00000 -0.00273 -0.00277 0.49052 D38 0.31001 0.00000 0.00000 -0.00545 -0.00546 0.30455 D39 2.87263 0.00002 0.00000 -0.01068 -0.01063 2.86200 D40 -1.60505 -0.00007 0.00000 -0.03847 -0.03830 -1.64336 D41 -2.29848 0.00006 0.00000 -0.00540 -0.00529 -2.30376 D42 2.34356 -0.00002 0.00000 -0.01494 -0.01502 2.32854 D43 -1.37701 0.00001 0.00000 -0.02017 -0.02019 -1.39720 D44 0.42849 -0.00009 0.00000 -0.04797 -0.04786 0.38063 D45 -0.26493 0.00005 0.00000 -0.01490 -0.01484 -0.27978 D46 1.99061 -0.00006 0.00000 -0.02339 -0.02339 1.96723 D47 -1.72996 -0.00003 0.00000 -0.02863 -0.02855 -1.75851 D48 0.07555 -0.00013 0.00000 -0.05642 -0.05623 0.01932 D49 -0.61788 0.00000 0.00000 -0.02335 -0.02321 -0.64109 D50 -2.70149 0.00008 0.00000 -0.00497 -0.00500 -2.70649 D51 -1.67261 -0.00005 0.00000 -0.00397 -0.00413 -1.67674 D52 -2.16798 0.00006 0.00000 0.04362 0.04373 -2.12425 D53 -3.08728 0.00006 0.00000 -0.03327 -0.03326 -3.12054 D54 -2.05840 -0.00007 0.00000 -0.03227 -0.03239 -2.09079 D55 -2.55378 0.00004 0.00000 0.01532 0.01547 -2.53831 D56 2.73828 -0.00004 0.00000 -0.03724 -0.03729 2.70099 D57 -2.51602 -0.00017 0.00000 -0.03624 -0.03642 -2.55244 D58 -3.01139 -0.00005 0.00000 0.01135 0.01144 -2.99996 D59 2.41998 -0.00005 0.00000 0.00282 0.00282 2.42280 D60 -2.42152 -0.00004 0.00000 0.00118 0.00119 -2.42033 D61 3.12999 -0.00002 0.00000 0.03750 0.03750 -3.11569 D62 -3.12916 -0.00007 0.00000 -0.03461 -0.03466 3.11937 D63 -1.68747 -0.00005 0.00000 -0.03624 -0.03629 -1.72376 D64 -2.41915 -0.00003 0.00000 0.00007 0.00002 -2.41913 D65 1.70688 0.00000 0.00000 -0.02999 -0.02995 1.67693 D66 -3.13462 0.00002 0.00000 -0.03162 -0.03158 3.11698 D67 2.41689 0.00004 0.00000 0.00469 0.00472 2.42162 D68 2.70562 -0.00008 0.00000 -0.01401 -0.01394 2.69168 D69 1.67526 0.00000 0.00000 -0.00848 -0.00833 1.66693 D70 2.13999 0.00007 0.00000 0.04683 0.04684 2.18683 D71 3.10941 -0.00008 0.00000 -0.04041 -0.04040 3.06901 D72 2.07906 0.00000 0.00000 -0.03488 -0.03480 2.04426 D73 2.54378 0.00007 0.00000 0.02043 0.02038 2.56416 D74 -2.71430 -0.00012 0.00000 -0.04297 -0.04294 -2.75724 D75 2.53853 -0.00004 0.00000 -0.03743 -0.03733 2.50119 D76 3.00325 0.00003 0.00000 0.01788 0.01784 3.02110 D77 1.91705 -0.00003 0.00000 -0.03488 -0.03503 1.88202 D78 -2.55458 0.00001 0.00000 0.00569 0.00563 -2.54895 D79 -3.01366 0.00002 0.00000 0.00313 0.00304 -3.01062 D80 -2.16987 0.00000 0.00000 0.03329 0.03317 -2.13670 D81 -3.08915 -0.00006 0.00000 -0.03540 -0.03522 -3.12437 D82 2.73496 -0.00006 0.00000 -0.03796 -0.03781 2.69715 D83 -2.70444 -0.00008 0.00000 -0.00780 -0.00768 -2.71212 D84 -2.06048 0.00000 0.00000 -0.03357 -0.03362 -2.09410 D85 -2.51956 0.00000 0.00000 -0.03613 -0.03620 -2.55577 D86 -1.67578 -0.00002 0.00000 -0.00597 -0.00608 -1.68185 D87 -0.25665 -0.00004 0.00000 -0.00051 -0.00055 -0.25719 D88 -2.71080 0.00004 0.00000 0.01049 0.01065 -2.70015 D89 1.83875 -0.00007 0.00000 0.00462 0.00448 1.84323 D90 -2.05620 0.00011 0.00000 -0.03034 -0.03047 -2.08667 D91 -2.66115 0.00003 0.00000 -0.03038 -0.03030 -2.69145 D92 -1.79486 0.00006 0.00000 -0.02911 -0.02921 -1.82406 D93 2.03777 -0.00001 0.00000 -0.02627 -0.02633 2.01144 D94 -2.05505 -0.00016 0.00000 -0.03162 -0.03184 -2.08690 D95 -2.66011 -0.00004 0.00000 -0.03205 -0.03211 -2.69222 D96 -1.79326 -0.00011 0.00000 -0.02891 -0.02907 -1.82234 D97 -0.25595 -0.00002 0.00000 0.00001 -0.00007 -0.25602 D98 -2.70725 0.00000 0.00000 0.01277 0.01324 -2.69401 D99 1.84235 -0.00012 0.00000 -0.00005 -0.00033 1.84202 D100 2.07476 0.00016 0.00000 -0.02991 -0.02975 2.04501 D101 2.68061 0.00006 0.00000 -0.03575 -0.03567 2.64494 D102 1.81110 0.00010 0.00000 -0.02906 -0.02893 1.78217 D103 0.25552 -0.00002 0.00000 0.00068 0.00076 0.25627 D104 2.70122 0.00003 0.00000 0.02267 0.02206 2.72328 D105 -1.84107 0.00000 0.00000 0.01122 0.01130 -1.82977 D106 -2.03844 -0.00010 0.00000 0.02695 0.02691 -2.01153 D107 -0.91038 0.00007 0.00000 0.03104 0.03097 -0.87942 D108 -0.26514 0.00003 0.00000 -0.01458 -0.01451 -0.27965 D109 -0.61932 0.00000 0.00000 -0.02236 -0.02222 -0.64153 D110 0.49366 0.00002 0.00000 -0.00481 -0.00481 0.48886 D111 -2.29033 -0.00002 0.00000 -0.00413 -0.00397 -2.29431 D112 0.42611 0.00005 0.00000 -0.04361 -0.04378 0.38233 D113 0.07193 0.00002 0.00000 -0.05140 -0.05149 0.02044 D114 1.18491 0.00004 0.00000 -0.03384 -0.03408 1.15083 D115 -1.59909 -0.00001 0.00000 -0.03316 -0.03325 -1.63233 D116 2.33766 0.00012 0.00000 -0.00282 -0.00298 2.33468 D117 1.98348 0.00009 0.00000 -0.01060 -0.01068 1.97279 D118 3.09646 0.00011 0.00000 0.00695 0.00673 3.10319 D119 0.31246 0.00007 0.00000 0.00763 0.00756 0.32002 D120 -1.37525 -0.00007 0.00000 -0.02928 -0.02930 -1.40456 D121 -1.72943 -0.00010 0.00000 -0.03706 -0.03701 -1.76644 D122 -0.61645 -0.00008 0.00000 -0.01950 -0.01960 -0.63605 D123 2.88274 -0.00012 0.00000 -0.01883 -0.01877 2.86397 D124 -0.39632 -0.00003 0.00000 -0.05136 -0.05114 -0.44746 D125 0.27534 0.00000 0.00000 -0.01566 -0.01576 0.25958 D126 -2.33868 0.00004 0.00000 -0.01411 -0.01402 -2.35271 D127 1.39469 0.00009 0.00000 -0.01558 -0.01556 1.37913 D128 -0.03776 -0.00005 0.00000 -0.05871 -0.05856 -0.09632 D129 0.63390 -0.00002 0.00000 -0.02300 -0.02318 0.61072 D130 -1.98013 0.00002 0.00000 -0.02145 -0.02144 -2.00157 D131 1.75325 0.00008 0.00000 -0.02293 -0.02298 1.73026 D132 -1.16273 -0.00007 0.00000 -0.03959 -0.03930 -1.20203 D133 -0.49107 -0.00004 0.00000 -0.00389 -0.00391 -0.49498 D134 -3.10510 -0.00001 0.00000 -0.00234 -0.00218 -3.10727 D135 0.62828 0.00005 0.00000 -0.00381 -0.00372 0.62456 D136 1.62130 -0.00003 0.00000 -0.04019 -0.04007 1.58124 D137 2.29297 0.00001 0.00000 -0.00448 -0.00468 2.28828 D138 -0.32106 0.00004 0.00000 -0.00293 -0.00295 -0.32401 D139 -2.87088 0.00010 0.00000 -0.00441 -0.00449 -2.87536 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.071346 0.001800 NO RMS Displacement 0.013314 0.001200 NO Predicted change in Energy=-7.374766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223803 1.776987 -3.069774 2 6 0 -0.229421 0.698418 -2.192460 3 6 0 -0.535946 -0.578329 -2.653408 4 1 0 0.036438 2.752369 -2.697727 5 1 0 0.304715 0.792774 -1.264138 6 1 0 -0.495709 -1.405023 -1.966080 7 1 0 -1.278681 -0.689666 -3.422450 8 1 0 -0.942550 1.797779 -3.868658 9 6 0 1.048502 -0.996119 -3.835084 10 6 0 1.071212 0.097008 -4.690875 11 6 0 1.386392 1.361201 -4.208404 12 1 0 0.765320 -1.955597 -4.233909 13 1 0 0.532868 0.027132 -5.619820 14 1 0 1.368059 2.201500 -4.879227 15 1 0 2.123902 1.447589 -3.431587 16 1 0 1.771813 -1.049996 -3.043563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390332 0.000000 3 C 2.412117 1.391587 0.000000 4 H 1.075878 2.131828 3.379813 0.000000 5 H 2.123283 1.075168 2.125254 2.442778 0.000000 6 H 3.378944 2.132281 1.075854 4.254691 2.442071 7 H 2.705831 2.130868 1.074931 3.755312 3.059915 8 H 1.074823 2.127625 2.699639 1.800205 3.057651 9 C 3.145565 2.683796 2.020244 4.045864 3.219180 10 C 2.669712 2.880177 2.681476 3.477691 3.579684 11 C 2.015462 2.667239 3.142479 2.457614 3.187764 12 H 4.033083 3.492968 2.467417 5.005604 4.072498 13 H 3.183909 3.574704 3.210693 4.026411 4.428344 14 H 2.447112 3.468417 4.038187 2.614500 4.022944 15 H 2.398152 2.763118 3.432885 2.568755 2.904490 16 H 3.460492 2.790388 2.387560 4.193937 2.952039 6 7 8 9 10 6 H 0.000000 7 H 1.801608 0.000000 8 H 3.751987 2.549405 0.000000 9 C 2.458651 2.383267 3.430930 0.000000 10 C 3.483654 2.783838 2.761141 1.388460 0.000000 11 C 4.027694 3.453461 2.393741 2.410497 1.389353 12 H 2.652616 2.537516 4.139814 1.076964 2.124989 13 H 4.056951 2.936655 2.894584 2.120897 1.075935 14 H 4.996705 4.181659 2.554046 3.378923 2.133654 15 H 4.140950 4.018147 3.117177 2.700186 2.125566 16 H 2.535482 3.094980 4.019748 1.073586 2.126052 11 12 13 14 15 11 C 0.000000 12 H 3.374542 0.000000 13 H 2.121401 2.430226 0.000000 14 H 1.075380 4.249846 2.444156 0.000000 15 H 1.074629 3.751152 3.055724 1.798706 0.000000 16 H 2.705416 1.802794 3.054880 3.755650 2.551952 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 -1.007613 -1.174665 0.269448 2 6 0 -1.412699 0.036712 -0.279636 3 6 0 -0.942494 1.236456 0.245754 4 1 0 -1.365979 -2.091504 -0.164714 5 1 0 -1.811198 0.036648 -1.278228 6 1 0 -1.237090 2.160887 -0.219113 7 1 0 -0.787259 1.314799 1.306527 8 1 0 -0.847187 -1.233789 1.330585 9 6 0 1.016253 1.177667 -0.245407 10 6 0 1.411976 -0.046438 0.276887 11 6 0 0.933825 -1.231307 -0.268785 12 1 0 1.377019 2.077592 0.223460 13 1 0 1.802460 -0.069597 1.279196 14 1 0 1.226010 -2.169217 0.168700 15 1 0 0.775570 -1.283186 -1.330431 16 1 0 0.872171 1.266816 -1.305539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932946 4.0355923 2.4738344 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7893989358 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619238553 A.U. after 13 cycles Convg = 0.1376D-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 0.000391814 -0.000377337 0.000379670 2 6 -0.001954355 -0.002311306 -0.001758147 3 6 -0.000122870 0.001718615 0.000134569 4 1 0.000538802 -0.000008498 0.000106891 5 1 0.000367866 -0.000114639 0.000152207 6 1 0.000022526 -0.000034798 0.000096283 7 1 0.000042674 0.000441683 0.000736342 8 1 0.000377125 -0.000083957 0.000227753 9 6 0.001166170 -0.000942086 -0.001211991 10 6 -0.000526544 0.000521888 -0.000303211 11 6 0.000113669 0.001088504 0.000598570 12 1 -0.000334666 0.000258833 0.001263160 13 1 0.000098462 -0.000012636 -0.000002905 14 1 -0.000030660 -0.000132779 -0.000963006 15 1 -0.000473478 0.000115788 0.000212463 16 1 0.000323465 -0.000127275 0.000331352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311306 RMS 0.000739679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001239142 RMS 0.000154470 Search for a saddle point. Step number 24 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 13 14 15 16 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03039 0.00105 0.00267 0.00445 0.00728 Eigenvalues --- 0.00816 0.00879 0.00907 0.00999 0.01102 Eigenvalues --- 0.01130 0.01159 0.01311 0.01398 0.01510 Eigenvalues --- 0.01577 0.01671 0.01895 0.01994 0.02700 Eigenvalues --- 0.03255 0.03463 0.03720 0.04281 0.04658 Eigenvalues --- 0.04850 0.05266 0.05558 0.12348 0.17167 Eigenvalues --- 0.17809 0.18211 0.22122 0.23200 0.23662 Eigenvalues --- 0.24610 0.25281 0.27447 0.28958 0.30303 Eigenvalues --- 0.30929 0.31841 Eigenvectors required to have negative eigenvalues: R17 R5 R7 R22 R26 1 0.28787 -0.28428 -0.18998 -0.16892 0.16561 R25 R19 R33 R29 R8 1 0.16348 0.15632 0.14942 -0.14933 -0.14629 RFO step: Lambda0=1.587992458D-05 Lambda=-1.79235635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00836056 RMS(Int)= 0.00011453 Iteration 2 RMS(Cart)= 0.00005331 RMS(Int)= 0.00007666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.00021 0.00000 -0.00320 -0.00304 2.62431 R2 2.03312 0.00020 0.00000 -0.00005 -0.00005 2.03306 R3 2.03112 -0.00015 0.00000 -0.00123 -0.00114 2.02999 R4 5.04502 -0.00013 0.00000 0.01404 0.01395 5.05897 R5 3.80867 -0.00010 0.00000 0.01376 0.01372 3.82239 R6 6.01672 -0.00012 0.00000 0.02959 0.02954 6.04625 R7 4.62437 0.00031 0.00000 0.02451 0.02458 4.64895 R8 2.62972 -0.00124 0.00000 -0.00440 -0.00430 2.62542 R9 2.03177 0.00038 0.00000 0.00060 0.00077 2.03254 R10 5.07164 -0.00022 0.00000 -0.01270 -0.01272 5.05892 R11 5.44275 -0.00015 0.00000 -0.00263 -0.00263 5.44012 R12 5.04035 0.00005 0.00000 0.01818 0.01800 5.05836 R13 5.22154 0.00003 0.00000 0.02498 0.02492 5.24646 R14 5.27307 0.00000 0.00000 -0.01862 -0.01862 5.25445 R15 2.03307 0.00009 0.00000 0.00045 0.00042 2.03349 R16 2.03132 -0.00040 0.00000 -0.00248 -0.00238 2.02894 R17 3.81771 0.00028 0.00000 0.00035 0.00036 3.81806 R18 5.06725 0.00011 0.00000 -0.00593 -0.00600 5.06125 R19 4.66274 -0.00014 0.00000 -0.01807 -0.01797 4.64477 R20 6.06733 0.00014 0.00000 -0.01528 -0.01529 6.05204 R21 4.51183 0.00028 0.00000 0.01173 0.01171 4.52355 R22 4.64422 -0.00020 0.00000 -0.00104 -0.00095 4.64327 R23 6.08337 -0.00017 0.00000 -0.03711 -0.03716 6.04621 R24 6.02400 0.00006 0.00000 0.01827 0.01825 6.04225 R25 4.64618 0.00007 0.00000 0.00007 0.00012 4.64630 R26 4.50372 0.00010 0.00000 0.02103 0.02099 4.52471 R27 5.26069 -0.00004 0.00000 -0.00320 -0.00324 5.25745 R28 5.21780 -0.00021 0.00000 0.03045 0.03038 5.24818 R29 4.52352 -0.00018 0.00000 0.00351 0.00351 4.52703 R30 2.62381 0.00048 0.00000 0.00209 0.00215 2.62596 R31 2.03517 -0.00049 0.00000 -0.00192 -0.00190 2.03327 R32 2.02878 0.00011 0.00000 0.00059 0.00062 2.02941 R33 2.62550 0.00033 0.00000 -0.00183 -0.00171 2.62379 R34 2.03322 -0.00008 0.00000 -0.00035 -0.00026 2.03296 R35 2.03217 0.00024 0.00000 0.00114 0.00120 2.03338 R36 2.03075 -0.00020 0.00000 -0.00038 -0.00025 2.03051 A1 2.07838 0.00010 0.00000 0.00105 0.00097 2.07935 A2 2.07295 -0.00011 0.00000 0.00124 0.00129 2.07424 A3 1.65087 -0.00004 0.00000 -0.01132 -0.01130 1.63958 A4 2.21904 0.00016 0.00000 0.00141 0.00104 2.22008 A5 1.98367 0.00000 0.00000 0.00238 0.00240 1.98607 A6 2.29580 -0.00003 0.00000 -0.01062 -0.01068 2.28512 A7 2.37134 -0.00001 0.00000 -0.00177 -0.00197 2.36937 A8 1.51184 -0.00009 0.00000 0.00524 0.00542 1.51726 A9 1.13101 -0.00002 0.00000 0.01163 0.01167 1.14268 A10 1.45257 -0.00007 0.00000 -0.01480 -0.01463 1.43794 A11 0.85612 0.00008 0.00000 -0.00564 -0.00558 0.85054 A12 0.71404 0.00009 0.00000 -0.00616 -0.00607 0.70797 A13 0.86127 0.00007 0.00000 -0.00888 -0.00877 0.85251 A14 2.09858 0.00022 0.00000 0.00536 0.00533 2.10391 A15 2.06546 -0.00018 0.00000 -0.00282 -0.00280 2.06266 A16 1.67265 0.00012 0.00000 0.00744 0.00735 1.68000 A17 1.05094 -0.00013 0.00000 -0.01087 -0.01087 1.04007 A18 1.86577 0.00007 0.00000 0.00169 0.00153 1.86730 A19 2.06683 -0.00005 0.00000 -0.00456 -0.00457 2.06226 A20 1.68209 0.00022 0.00000 -0.00161 -0.00168 1.68041 A21 1.86274 0.00018 0.00000 0.00459 0.00448 1.86722 A22 2.14475 -0.00007 0.00000 -0.00876 -0.00877 2.13598 A23 1.51106 -0.00009 0.00000 0.00161 0.00171 1.51277 A24 1.53284 -0.00015 0.00000 -0.01728 -0.01727 1.51557 A25 0.93457 0.00015 0.00000 0.00040 0.00042 0.93499 A26 1.03697 0.00010 0.00000 0.00143 0.00146 1.03843 A27 0.77130 0.00004 0.00000 -0.00074 -0.00069 0.77061 A28 0.76802 0.00013 0.00000 0.00163 0.00165 0.76967 A29 1.03642 0.00014 0.00000 0.00068 0.00070 1.03711 A30 0.95486 0.00011 0.00000 0.00206 0.00208 0.95694 A31 2.07732 0.00001 0.00000 -0.00099 -0.00099 2.07633 A32 2.07625 -0.00008 0.00000 -0.00356 -0.00356 2.07269 A33 2.22450 0.00010 0.00000 -0.00208 -0.00228 2.22221 A34 1.63053 0.00005 0.00000 0.00654 0.00656 1.63709 A35 1.98594 0.00001 0.00000 0.00080 0.00077 1.98671 A36 2.28702 -0.00001 0.00000 0.00192 0.00191 2.28893 A37 1.53138 -0.00013 0.00000 -0.00835 -0.00833 1.52305 A38 2.37852 -0.00002 0.00000 -0.00317 -0.00323 2.37529 A39 1.48715 -0.00012 0.00000 0.00639 0.00643 1.49358 A40 1.41852 0.00013 0.00000 0.01872 0.01883 1.43735 A41 1.14675 0.00002 0.00000 0.00026 0.00031 1.14706 A42 2.12998 0.00004 0.00000 0.01300 0.01290 2.14288 A43 0.70363 0.00009 0.00000 0.00335 0.00338 0.70701 A44 0.84702 0.00006 0.00000 0.00416 0.00419 0.85121 A45 0.85829 0.00010 0.00000 0.00008 0.00011 0.85840 A46 0.84716 0.00011 0.00000 0.00527 0.00532 0.85248 A47 0.76020 -0.00010 0.00000 0.00002 -0.00002 0.76019 A48 1.12021 0.00007 0.00000 0.00169 0.00173 1.12194 A49 0.77139 0.00012 0.00000 0.00211 0.00208 0.77347 A50 0.85088 -0.00021 0.00000 0.00036 0.00037 0.85125 A51 0.86042 -0.00034 0.00000 -0.00224 -0.00222 0.85821 A52 2.29691 -0.00033 0.00000 -0.00849 -0.00855 2.28836 A53 0.70245 -0.00018 0.00000 0.00551 0.00554 0.70799 A54 0.85025 -0.00021 0.00000 0.00289 0.00293 0.85318 A55 1.12038 -0.00024 0.00000 0.00205 0.00209 1.12247 A56 1.62936 0.00000 0.00000 0.00813 0.00818 1.63754 A57 2.38923 -0.00032 0.00000 -0.01383 -0.01396 2.37527 A58 1.15354 0.00001 0.00000 -0.00755 -0.00753 1.14601 A59 0.76190 -0.00008 0.00000 -0.00186 -0.00186 0.76004 A60 2.22654 -0.00021 0.00000 -0.00336 -0.00350 2.22305 A61 1.53898 -0.00011 0.00000 -0.01669 -0.01663 1.52235 A62 1.42463 -0.00002 0.00000 0.01168 0.01170 1.43633 A63 1.49263 0.00006 0.00000 0.00056 0.00067 1.49331 A64 2.13730 -0.00013 0.00000 0.00458 0.00446 2.14176 A65 2.06855 0.00021 0.00000 0.00791 0.00793 2.07648 A66 2.07477 0.00004 0.00000 -0.00140 -0.00138 2.07339 A67 1.98829 -0.00008 0.00000 -0.00206 -0.00211 1.98618 A68 0.93523 -0.00021 0.00000 -0.00069 -0.00065 0.93458 A69 1.03757 -0.00024 0.00000 -0.00164 -0.00159 1.03598 A70 1.68426 -0.00008 0.00000 -0.00463 -0.00468 1.67958 A71 0.77070 -0.00029 0.00000 -0.00160 -0.00157 0.76913 A72 0.77234 -0.00006 0.00000 -0.00230 -0.00225 0.77009 A73 2.13715 -0.00007 0.00000 0.00159 0.00156 2.13871 A74 1.03764 -0.00017 0.00000 -0.00071 -0.00066 1.03698 A75 1.67224 -0.00018 0.00000 0.00749 0.00739 1.67963 A76 0.95544 -0.00018 0.00000 -0.00064 -0.00060 0.95484 A77 1.86544 -0.00022 0.00000 0.00066 0.00053 1.86597 A78 1.52346 0.00014 0.00000 -0.00550 -0.00544 1.51802 A79 1.86448 -0.00005 0.00000 0.00072 0.00061 1.86509 A80 1.50293 0.00004 0.00000 0.01205 0.01210 1.51503 A81 2.10139 -0.00007 0.00000 0.00299 0.00292 2.10431 A82 2.06331 0.00003 0.00000 -0.00099 -0.00098 2.06233 A83 2.06283 0.00003 0.00000 -0.00041 -0.00038 2.06245 A84 0.71346 -0.00004 0.00000 -0.00466 -0.00456 0.70890 A85 1.69444 -0.00006 0.00000 -0.01129 -0.01127 1.68317 A86 0.85437 0.00003 0.00000 -0.00236 -0.00234 0.85203 A87 0.86143 -0.00010 0.00000 -0.00302 -0.00293 0.85850 A88 2.28540 0.00009 0.00000 0.00345 0.00325 2.28866 A89 0.85901 -0.00001 0.00000 -0.00430 -0.00427 0.85474 A90 0.75989 0.00004 0.00000 0.00019 0.00020 0.76009 A91 2.21921 -0.00005 0.00000 0.00252 0.00222 2.22143 A92 1.50250 0.00015 0.00000 0.01724 0.01744 1.51994 A93 1.45768 -0.00009 0.00000 -0.02120 -0.02118 1.43650 A94 1.12774 -0.00004 0.00000 -0.00435 -0.00424 1.12350 A95 1.65240 -0.00007 0.00000 -0.01293 -0.01288 1.63951 A96 2.35987 0.00014 0.00000 0.01463 0.01442 2.37429 A97 1.13686 -0.00005 0.00000 0.00458 0.00470 1.14156 A98 1.50017 0.00010 0.00000 -0.00542 -0.00524 1.49494 A99 2.15371 -0.00008 0.00000 -0.01326 -0.01342 2.14028 A100 2.08348 -0.00011 0.00000 -0.00773 -0.00772 2.07576 A101 2.07129 0.00002 0.00000 0.00462 0.00470 2.07599 A102 1.98211 0.00012 0.00000 0.00461 0.00455 1.98666 A103 0.77352 -0.00018 0.00000 -0.00081 -0.00081 0.77271 D1 -3.11886 -0.00001 0.00000 0.01668 0.01677 -3.10209 D2 -0.32431 -0.00005 0.00000 0.00929 0.00933 -0.31499 D3 -2.36390 0.00008 0.00000 0.02472 0.02480 -2.33910 D4 -1.49784 0.00004 0.00000 0.01360 0.01350 -1.48434 D5 -2.01421 0.00015 0.00000 0.03001 0.03007 -1.98415 D6 0.61585 0.00001 0.00000 0.00744 0.00747 0.62332 D7 -2.87279 -0.00003 0.00000 0.00005 0.00003 -2.87276 D8 1.37081 0.00010 0.00000 0.01548 0.01551 1.38632 D9 2.23686 0.00005 0.00000 0.00436 0.00421 2.24107 D10 1.72049 0.00017 0.00000 0.02077 0.02077 1.74127 D11 -0.49578 0.00004 0.00000 0.00072 0.00073 -0.49505 D12 2.29876 -0.00001 0.00000 -0.00667 -0.00671 2.29205 D13 0.25918 0.00013 0.00000 0.00876 0.00877 0.26795 D14 1.12523 0.00008 0.00000 -0.00236 -0.00253 1.12270 D15 0.60886 0.00019 0.00000 0.01405 0.01403 0.62289 D16 -1.20465 0.00010 0.00000 0.02693 0.02692 -1.17773 D17 1.58990 0.00005 0.00000 0.01954 0.01948 1.60938 D18 -0.44969 0.00019 0.00000 0.03497 0.03496 -0.41473 D19 0.41637 0.00014 0.00000 0.02385 0.02366 0.44002 D20 -0.10000 0.00025 0.00000 0.04026 0.04022 -0.05978 D21 2.56273 -0.00005 0.00000 -0.01068 -0.01058 2.55216 D22 3.02086 -0.00007 0.00000 -0.01025 -0.01014 3.01071 D23 2.18648 -0.00005 0.00000 -0.02556 -0.02546 2.16102 D24 3.07226 -0.00001 0.00000 0.02502 0.02495 3.09721 D25 -2.75280 -0.00003 0.00000 0.02545 0.02539 -2.72741 D26 2.69600 -0.00001 0.00000 0.01013 0.01007 2.70608 D27 -1.93078 0.00004 0.00000 0.02282 0.02287 -1.90791 D28 -2.58921 0.00011 0.00000 -0.00286 -0.00288 -2.59209 D29 0.25781 -0.00013 0.00000 -0.00073 -0.00073 0.25708 D30 2.72811 -0.00002 0.00000 -0.02104 -0.02102 2.70709 D31 -1.83184 -0.00003 0.00000 -0.00569 -0.00562 -1.83746 D32 2.04353 0.00012 0.00000 0.02020 0.02024 2.06377 D33 2.64619 0.00010 0.00000 0.02178 0.02179 2.66797 D34 3.09883 -0.00001 0.00000 0.00576 0.00571 3.10454 D35 -0.62691 -0.00012 0.00000 -0.00090 -0.00094 -0.62785 D36 1.15092 0.00008 0.00000 0.02160 0.02159 1.17252 D37 0.49052 -0.00005 0.00000 0.00395 0.00393 0.49445 D38 0.30455 0.00006 0.00000 0.01281 0.01280 0.31735 D39 2.86200 -0.00005 0.00000 0.00615 0.00615 2.86815 D40 -1.64336 0.00015 0.00000 0.02865 0.02869 -1.61467 D41 -2.30376 0.00001 0.00000 0.01100 0.01102 -2.29274 D42 2.32854 0.00002 0.00000 0.01049 0.01047 2.33901 D43 -1.39720 -0.00009 0.00000 0.00382 0.00382 -1.39337 D44 0.38063 0.00011 0.00000 0.02633 0.02636 0.40699 D45 -0.27978 -0.00003 0.00000 0.00868 0.00870 -0.27108 D46 1.96723 0.00003 0.00000 0.01574 0.01576 1.98299 D47 -1.75851 -0.00008 0.00000 0.00908 0.00911 -1.74940 D48 0.01932 0.00012 0.00000 0.03158 0.03165 0.05097 D49 -0.64109 -0.00001 0.00000 0.01394 0.01399 -0.62710 D50 -2.70649 -0.00026 0.00000 0.00124 0.00117 -2.70532 D51 -1.67674 -0.00010 0.00000 -0.00043 -0.00052 -1.67726 D52 -2.12425 -0.00029 0.00000 -0.02668 -0.02669 -2.15094 D53 -3.12054 -0.00013 0.00000 0.01808 0.01809 -3.10246 D54 -2.09079 0.00003 0.00000 0.01642 0.01639 -2.07440 D55 -2.53831 -0.00016 0.00000 -0.00983 -0.00978 -2.54809 D56 2.70099 -0.00006 0.00000 0.02105 0.02102 2.72201 D57 -2.55244 0.00011 0.00000 0.01938 0.01932 -2.53312 D58 -2.99996 -0.00009 0.00000 -0.00686 -0.00685 -3.00680 D59 2.42280 0.00012 0.00000 -0.00243 -0.00239 2.42041 D60 -2.42033 0.00014 0.00000 0.00000 0.00005 -2.42028 D61 -3.11569 0.00000 0.00000 -0.02301 -0.02301 -3.13870 D62 3.11937 0.00012 0.00000 0.02101 0.02100 3.14037 D63 -1.72376 0.00014 0.00000 0.02344 0.02344 -1.70032 D64 -2.41913 0.00001 0.00000 0.00042 0.00038 -2.41875 D65 1.67693 0.00009 0.00000 0.01831 0.01833 1.69526 D66 3.11698 0.00011 0.00000 0.02074 0.02077 3.13775 D67 2.42162 -0.00003 0.00000 -0.00228 -0.00228 2.41933 D68 2.69168 0.00016 0.00000 0.01212 0.01214 2.70383 D69 1.66693 0.00007 0.00000 0.00923 0.00928 1.67621 D70 2.18683 -0.00019 0.00000 -0.03074 -0.03074 2.15609 D71 3.06901 0.00019 0.00000 0.02675 0.02677 3.09579 D72 2.04426 0.00010 0.00000 0.02386 0.02391 2.06817 D73 2.56416 -0.00016 0.00000 -0.01611 -0.01611 2.54805 D74 -2.75724 0.00019 0.00000 0.02829 0.02833 -2.72892 D75 2.50119 0.00009 0.00000 0.02541 0.02546 2.52666 D76 3.02110 -0.00017 0.00000 -0.01456 -0.01456 3.00653 D77 1.88202 0.00011 0.00000 0.01973 0.01968 1.90170 D78 -2.54895 -0.00006 0.00000 0.00046 0.00043 -2.54852 D79 -3.01062 -0.00009 0.00000 0.00306 0.00303 -3.00759 D80 -2.13670 -0.00004 0.00000 -0.01524 -0.01531 -2.15202 D81 -3.12437 0.00013 0.00000 0.02095 0.02103 -3.10335 D82 2.69715 0.00010 0.00000 0.02356 0.02362 2.72077 D83 -2.71212 0.00015 0.00000 0.00525 0.00528 -2.70684 D84 -2.09410 -0.00010 0.00000 0.01895 0.01894 -2.07516 D85 -2.55577 -0.00013 0.00000 0.02156 0.02154 -2.53423 D86 -1.68185 -0.00008 0.00000 0.00325 0.00320 -1.67865 D87 -0.25719 0.00003 0.00000 0.00027 0.00027 -0.25693 D88 -2.70015 -0.00005 0.00000 -0.00462 -0.00460 -2.70475 D89 1.84323 -0.00009 0.00000 -0.00694 -0.00694 1.83629 D90 -2.08667 -0.00019 0.00000 0.01709 0.01707 -2.06960 D91 -2.69145 0.00002 0.00000 0.01707 0.01713 -2.67432 D92 -1.82406 -0.00015 0.00000 0.01644 0.01643 -1.80764 D93 2.01144 0.00008 0.00000 0.01480 0.01481 2.02625 D94 -2.08690 0.00029 0.00000 0.01806 0.01798 -2.06892 D95 -2.69222 0.00011 0.00000 0.01929 0.01926 -2.67296 D96 -1.82234 0.00017 0.00000 0.01560 0.01555 -1.80678 D97 -0.25602 -0.00003 0.00000 0.00064 0.00061 -0.25541 D98 -2.69401 -0.00001 0.00000 -0.01044 -0.01026 -2.70427 D99 1.84202 0.00002 0.00000 -0.00338 -0.00345 1.83857 D100 2.04501 -0.00007 0.00000 0.01794 0.01799 2.06300 D101 2.64494 0.00005 0.00000 0.02187 0.02188 2.66683 D102 1.78217 -0.00004 0.00000 0.01893 0.01899 1.80116 D103 0.25627 0.00004 0.00000 -0.00065 -0.00062 0.25566 D104 2.72328 -0.00010 0.00000 -0.01784 -0.01816 2.70513 D105 -1.82977 -0.00002 0.00000 -0.01132 -0.01131 -1.84107 D106 -2.01153 0.00010 0.00000 -0.01575 -0.01581 -2.02734 D107 -0.87942 -0.00006 0.00000 -0.02144 -0.02148 -0.90090 D108 -0.27965 0.00003 0.00000 0.00683 0.00685 -0.27280 D109 -0.64153 0.00007 0.00000 0.01232 0.01237 -0.62916 D110 0.48886 0.00004 0.00000 0.00278 0.00276 0.49162 D111 -2.29431 0.00004 0.00000 -0.00204 -0.00200 -2.29630 D112 0.38233 -0.00011 0.00000 0.02386 0.02380 0.40613 D113 0.02044 -0.00007 0.00000 0.02936 0.02932 0.04976 D114 1.15083 -0.00010 0.00000 0.01981 0.01971 1.17055 D115 -1.63233 -0.00010 0.00000 0.01499 0.01495 -1.61738 D116 2.33468 -0.00025 0.00000 0.00332 0.00329 2.33797 D117 1.97279 -0.00021 0.00000 0.00882 0.00881 1.98160 D118 3.10319 -0.00024 0.00000 -0.00073 -0.00080 3.10239 D119 0.32002 -0.00025 0.00000 -0.00554 -0.00556 0.31446 D120 -1.40456 0.00004 0.00000 0.01055 0.01055 -1.39401 D121 -1.76644 0.00007 0.00000 0.01605 0.01607 -1.75037 D122 -0.63605 0.00004 0.00000 0.00650 0.00646 -0.62959 D123 2.86397 0.00004 0.00000 0.00169 0.00170 2.86567 D124 -0.44746 0.00008 0.00000 0.03208 0.03218 -0.41528 D125 0.25958 0.00002 0.00000 0.01001 0.00999 0.26957 D126 -2.35271 0.00001 0.00000 0.01142 0.01145 -2.34126 D127 1.37913 -0.00009 0.00000 0.00714 0.00714 1.38627 D128 -0.09632 -0.00001 0.00000 0.03603 0.03609 -0.06023 D129 0.61072 -0.00007 0.00000 0.01396 0.01389 0.62461 D130 -2.00157 -0.00008 0.00000 0.01537 0.01535 -1.98622 D131 1.73026 -0.00017 0.00000 0.01109 0.01105 1.74131 D132 -1.20203 0.00004 0.00000 0.02501 0.02513 -1.17689 D133 -0.49498 -0.00002 0.00000 0.00294 0.00293 -0.49205 D134 -3.10727 -0.00003 0.00000 0.00435 0.00440 -3.10288 D135 0.62456 -0.00012 0.00000 0.00007 0.00009 0.62465 D136 1.58124 0.00004 0.00000 0.02971 0.02977 1.61101 D137 2.28828 -0.00001 0.00000 0.00764 0.00757 2.29586 D138 -0.32401 -0.00003 0.00000 0.00905 0.00904 -0.31497 D139 -2.87536 -0.00012 0.00000 0.00477 0.00473 -2.87063 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.044078 0.001800 NO RMS Displacement 0.008363 0.001200 NO Predicted change in Energy=-8.627632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221257 1.778101 -3.058926 2 6 0 -0.233944 0.691033 -2.194820 3 6 0 -0.543165 -0.579807 -2.663371 4 1 0 0.057025 2.745621 -2.679562 5 1 0 0.304758 0.772957 -1.267487 6 1 0 -0.511818 -1.409508 -1.978859 7 1 0 -1.284977 -0.680217 -3.433044 8 1 0 -0.941202 1.815528 -3.855312 9 6 0 1.055841 -0.994060 -3.826867 10 6 0 1.072986 0.095107 -4.689658 11 6 0 1.383179 1.363970 -4.218961 12 1 0 0.776516 -1.959319 -4.211496 13 1 0 0.537038 0.015152 -5.619015 14 1 0 1.353516 2.194414 -4.902552 15 1 0 2.121146 1.465340 -3.444573 16 1 0 1.777468 -1.036285 -3.032659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388725 0.000000 3 C 2.412430 1.389313 0.000000 4 H 1.075850 2.130955 3.379195 0.000000 5 H 2.120439 1.075574 2.120716 2.438592 0.000000 6 H 3.378139 2.129818 1.076078 4.252019 2.436391 7 H 2.704587 2.125605 1.073669 3.755672 3.054278 8 H 1.074222 2.126485 2.704956 1.801089 3.055522 9 C 3.147315 2.677063 2.020433 4.037222 3.199516 10 C 2.677092 2.878787 2.678300 3.478202 3.572242 11 C 2.022721 2.676767 3.147845 2.457111 3.197419 12 H 4.036369 3.480284 2.457906 5.000095 4.044141 13 H 3.199540 3.574401 3.202600 4.040577 4.423123 14 H 2.460119 3.480230 4.038271 2.631806 4.041551 15 H 2.394451 2.776308 3.448399 2.546558 2.918624 16 H 3.452008 2.780536 2.393759 4.169822 2.925416 6 7 8 9 10 6 H 0.000000 7 H 1.801193 0.000000 8 H 3.755836 2.554454 0.000000 9 C 2.458717 2.394374 3.447140 0.000000 10 C 3.481940 2.782121 2.777217 1.389600 0.000000 11 C 4.037481 3.451873 2.395599 2.412715 1.388449 12 H 2.635671 2.547910 4.162558 1.075959 2.130071 13 H 4.047282 2.929462 2.921848 2.121193 1.075796 14 H 5.001571 4.169485 2.550686 3.378176 2.128640 15 H 4.164802 4.025572 3.109553 2.707337 2.127537 16 H 2.547670 3.108966 4.025017 1.073916 2.126497 11 12 13 14 15 11 C 0.000000 12 H 3.378217 0.000000 13 H 2.120240 2.436595 0.000000 14 H 1.076017 4.250175 2.434982 0.000000 15 H 1.074499 3.758257 3.056247 1.801807 0.000000 16 H 2.706289 1.800987 3.055066 3.756814 2.558499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971116 -1.211324 0.258013 2 6 0 -1.412023 -0.008622 -0.278333 3 6 0 -0.984795 1.201065 0.254889 4 1 0 -1.287172 -2.134304 -0.195497 5 1 0 -1.801839 -0.012035 -1.280775 6 1 0 -1.315025 2.117619 -0.202079 7 1 0 -0.836189 1.274208 1.315706 8 1 0 -0.817101 -1.280172 1.318905 9 6 0 0.970326 1.212243 -0.254546 10 6 0 1.412548 0.007112 0.277512 11 6 0 0.984696 -1.200427 -0.257820 12 1 0 1.289276 2.132310 0.203094 13 1 0 1.805195 0.007917 1.279094 14 1 0 1.315110 -2.117782 0.197262 15 1 0 0.829938 -1.273258 -1.318619 16 1 0 0.819991 1.285220 -1.315380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905177 4.0314724 2.4705891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7399504884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619318263 A.U. after 12 cycles Convg = 0.5996D-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 -0.000268901 -0.000031537 0.000042647 2 6 0.000230569 0.000468550 0.000288428 3 6 0.000366848 -0.000132097 -0.000065384 4 1 0.000011863 -0.000017034 0.000222471 5 1 0.000126392 0.000052939 0.000201048 6 1 0.000076130 -0.000006417 -0.000116842 7 1 -0.000173563 -0.000242760 -0.000493067 8 1 0.000145080 -0.000023075 -0.000176458 9 6 -0.000324700 0.000035560 0.000154647 10 6 -0.000233224 -0.000258180 -0.000230981 11 6 0.000449788 0.000104248 -0.000265594 12 1 -0.000014772 -0.000033497 -0.000009983 13 1 -0.000087501 0.000028373 -0.000024918 14 1 -0.000069218 0.000115048 0.000140975 15 1 -0.000261670 -0.000036615 -0.000048394 16 1 0.000026878 -0.000023507 0.000381404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493067 RMS 0.000201911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000348808 RMS 0.000050276 Search for a saddle point. Step number 25 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 13 14 15 16 17 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03262 0.00104 0.00188 0.00465 0.00694 Eigenvalues --- 0.00827 0.00841 0.00934 0.01046 0.01135 Eigenvalues --- 0.01158 0.01282 0.01331 0.01430 0.01529 Eigenvalues --- 0.01587 0.01683 0.01947 0.02024 0.02736 Eigenvalues --- 0.03275 0.03460 0.03732 0.04285 0.04692 Eigenvalues --- 0.04881 0.05284 0.05727 0.12362 0.17237 Eigenvalues --- 0.17862 0.18229 0.22199 0.23224 0.23669 Eigenvalues --- 0.24711 0.25509 0.27467 0.29034 0.30345 Eigenvalues --- 0.30946 0.31816 Eigenvectors required to have negative eigenvalues: R5 R17 R7 R22 R25 1 -0.29063 0.28773 -0.19953 -0.17612 0.16347 R19 R29 R26 R8 R33 1 0.16114 -0.15080 0.14710 -0.14619 0.14381 RFO step: Lambda0=1.897561356D-06 Lambda=-1.09887429D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159029 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62431 -0.00006 0.00000 0.00111 0.00111 2.62542 R2 2.03306 0.00004 0.00000 0.00029 0.00029 2.03335 R3 2.02999 0.00006 0.00000 0.00002 0.00002 2.03001 R4 5.05897 0.00006 0.00000 0.00033 0.00033 5.05930 R5 3.82239 0.00002 0.00000 -0.00439 -0.00439 3.81800 R6 6.04625 0.00007 0.00000 0.00187 0.00187 6.04813 R7 4.64895 -0.00001 0.00000 -0.00638 -0.00638 4.64258 R8 2.62542 0.00020 0.00000 -0.00006 -0.00006 2.62536 R9 2.03254 0.00007 0.00000 0.00035 0.00035 2.03289 R10 5.05892 0.00004 0.00000 -0.00073 -0.00074 5.05818 R11 5.44012 0.00008 0.00000 0.00033 0.00033 5.44045 R12 5.05836 0.00002 0.00000 -0.00017 -0.00017 5.05819 R13 5.24646 -0.00008 0.00000 0.00085 0.00085 5.24732 R14 5.25445 0.00003 0.00000 -0.00779 -0.00780 5.24665 R15 2.03349 -0.00001 0.00000 -0.00022 -0.00022 2.03328 R16 2.02894 0.00035 0.00000 0.00122 0.00122 2.03016 R17 3.81806 -0.00014 0.00000 0.00052 0.00052 3.81858 R18 5.06125 -0.00003 0.00000 -0.00313 -0.00313 5.05812 R19 4.64477 -0.00009 0.00000 -0.00027 -0.00027 4.64450 R20 6.05204 -0.00002 0.00000 -0.00589 -0.00589 6.04615 R21 4.52355 -0.00006 0.00000 -0.00262 -0.00262 4.52093 R22 4.64327 0.00005 0.00000 0.00063 0.00063 4.64390 R23 6.04621 0.00010 0.00000 -0.00219 -0.00219 6.04402 R24 6.04225 0.00007 0.00000 0.00268 0.00268 6.04492 R25 4.64630 -0.00014 0.00000 -0.00417 -0.00417 4.64213 R26 4.52471 -0.00002 0.00000 -0.00297 -0.00297 4.52175 R27 5.25745 0.00002 0.00000 -0.01006 -0.01006 5.24738 R28 5.24818 -0.00002 0.00000 0.00139 0.00139 5.24957 R29 4.52703 -0.00002 0.00000 -0.00626 -0.00626 4.52076 R30 2.62596 0.00009 0.00000 -0.00104 -0.00104 2.62493 R31 2.03327 0.00006 0.00000 0.00015 0.00015 2.03341 R32 2.02941 0.00023 0.00000 0.00057 0.00058 2.02998 R33 2.62379 0.00014 0.00000 0.00202 0.00202 2.62581 R34 2.03296 -0.00001 0.00000 0.00004 0.00005 2.03301 R35 2.03338 0.00000 0.00000 -0.00019 -0.00019 2.03319 R36 2.03051 -0.00012 0.00000 -0.00047 -0.00047 2.03004 A1 2.07935 -0.00007 0.00000 -0.00276 -0.00275 2.07660 A2 2.07424 0.00006 0.00000 0.00071 0.00071 2.07496 A3 1.63958 0.00002 0.00000 -0.00108 -0.00108 1.63849 A4 2.22008 0.00002 0.00000 0.00218 0.00218 2.22226 A5 1.98607 0.00003 0.00000 0.00052 0.00052 1.98659 A6 2.28512 0.00003 0.00000 0.00282 0.00281 2.28793 A7 2.36937 0.00004 0.00000 0.00437 0.00437 2.37374 A8 1.51726 0.00001 0.00000 0.00326 0.00326 1.52052 A9 1.14268 -0.00004 0.00000 0.00069 0.00070 1.14338 A10 1.43794 -0.00005 0.00000 -0.00255 -0.00255 1.43539 A11 0.85054 0.00003 0.00000 0.00121 0.00121 0.85175 A12 0.70797 0.00002 0.00000 -0.00004 -0.00004 0.70792 A13 0.85251 0.00003 0.00000 0.00101 0.00101 0.85352 A14 2.10391 -0.00003 0.00000 -0.00083 -0.00083 2.10307 A15 2.06266 0.00002 0.00000 0.00010 0.00010 2.06276 A16 1.68000 0.00001 0.00000 -0.00024 -0.00024 1.67976 A17 1.04007 0.00000 0.00000 -0.00221 -0.00221 1.03785 A18 1.86730 0.00005 0.00000 -0.00049 -0.00050 1.86680 A19 2.06226 0.00001 0.00000 0.00049 0.00050 2.06276 A20 1.68041 -0.00002 0.00000 -0.00092 -0.00093 1.67948 A21 1.86722 -0.00004 0.00000 -0.00033 -0.00033 1.86689 A22 2.13598 0.00002 0.00000 0.00054 0.00054 2.13652 A23 1.51277 0.00002 0.00000 0.00175 0.00175 1.51452 A24 1.51557 -0.00003 0.00000 -0.00162 -0.00162 1.51395 A25 0.93499 0.00003 0.00000 0.00002 0.00002 0.93501 A26 1.03843 0.00002 0.00000 -0.00054 -0.00054 1.03789 A27 0.77061 0.00000 0.00000 -0.00006 -0.00006 0.77055 A28 0.76967 0.00006 0.00000 0.00080 0.00080 0.77047 A29 1.03711 0.00006 0.00000 0.00083 0.00083 1.03794 A30 0.95694 0.00004 0.00000 0.00008 0.00008 0.95703 A31 2.07633 -0.00001 0.00000 0.00120 0.00120 2.07753 A32 2.07269 0.00008 0.00000 0.00222 0.00222 2.07491 A33 2.22221 0.00004 0.00000 -0.00039 -0.00040 2.22181 A34 1.63709 0.00001 0.00000 0.00219 0.00219 1.63928 A35 1.98671 -0.00005 0.00000 -0.00024 -0.00025 1.98646 A36 2.28893 0.00001 0.00000 -0.00230 -0.00230 2.28663 A37 1.52305 -0.00002 0.00000 -0.00413 -0.00413 1.51892 A38 2.37529 0.00001 0.00000 -0.00340 -0.00341 2.37188 A39 1.49358 -0.00006 0.00000 -0.00133 -0.00132 1.49226 A40 1.43735 -0.00008 0.00000 -0.00134 -0.00134 1.43601 A41 1.14706 -0.00003 0.00000 -0.00442 -0.00442 1.14263 A42 2.14288 0.00001 0.00000 -0.00167 -0.00167 2.14120 A43 0.70701 0.00002 0.00000 0.00116 0.00116 0.70817 A44 0.85121 0.00003 0.00000 0.00017 0.00017 0.85138 A45 0.85840 0.00009 0.00000 0.00091 0.00091 0.85931 A46 0.85248 0.00003 0.00000 0.00082 0.00082 0.85330 A47 0.76019 0.00007 0.00000 0.00054 0.00054 0.76073 A48 1.12194 0.00009 0.00000 0.00170 0.00170 1.12364 A49 0.77347 0.00002 0.00000 -0.00009 -0.00009 0.77338 A50 0.85125 0.00004 0.00000 0.00065 0.00066 0.85191 A51 0.85821 0.00013 0.00000 0.00112 0.00112 0.85932 A52 2.28836 0.00004 0.00000 -0.00025 -0.00025 2.28811 A53 0.70799 0.00004 0.00000 0.00070 0.00070 0.70870 A54 0.85318 0.00004 0.00000 0.00102 0.00102 0.85419 A55 1.12247 0.00013 0.00000 0.00158 0.00158 1.12405 A56 1.63754 0.00001 0.00000 0.00162 0.00162 1.63916 A57 2.37527 0.00004 0.00000 -0.00138 -0.00138 2.37389 A58 1.14601 -0.00004 0.00000 -0.00403 -0.00403 1.14198 A59 0.76004 0.00007 0.00000 0.00077 0.00076 0.76080 A60 2.22305 0.00003 0.00000 -0.00075 -0.00076 2.22228 A61 1.52235 0.00000 0.00000 -0.00232 -0.00232 1.52004 A62 1.43633 -0.00006 0.00000 -0.00070 -0.00069 1.43564 A63 1.49331 -0.00008 0.00000 0.00008 0.00008 1.49339 A64 2.14176 0.00004 0.00000 -0.00104 -0.00104 2.14072 A65 2.07648 -0.00003 0.00000 -0.00006 -0.00006 2.07642 A66 2.07339 0.00006 0.00000 0.00169 0.00168 2.07508 A67 1.98618 -0.00002 0.00000 0.00064 0.00064 1.98682 A68 0.93458 0.00001 0.00000 0.00024 0.00024 0.93482 A69 1.03598 0.00007 0.00000 0.00154 0.00154 1.03752 A70 1.67958 -0.00004 0.00000 -0.00015 -0.00016 1.67942 A71 0.76913 0.00011 0.00000 0.00137 0.00137 0.77049 A72 0.77009 0.00001 0.00000 0.00025 0.00025 0.77034 A73 2.13871 0.00002 0.00000 -0.00048 -0.00048 2.13823 A74 1.03698 0.00003 0.00000 0.00047 0.00047 1.03746 A75 1.67963 0.00001 0.00000 -0.00023 -0.00023 1.67940 A76 0.95484 0.00006 0.00000 0.00154 0.00154 0.95637 A77 1.86597 0.00008 0.00000 0.00010 0.00010 1.86607 A78 1.51802 -0.00006 0.00000 -0.00272 -0.00272 1.51529 A79 1.86509 -0.00001 0.00000 0.00137 0.00137 1.86646 A80 1.51503 0.00000 0.00000 0.00096 0.00097 1.51599 A81 2.10431 -0.00004 0.00000 -0.00090 -0.00090 2.10341 A82 2.06233 0.00003 0.00000 0.00043 0.00043 2.06276 A83 2.06245 0.00001 0.00000 0.00027 0.00027 2.06272 A84 0.70890 -0.00001 0.00000 -0.00041 -0.00041 0.70849 A85 1.68317 -0.00002 0.00000 -0.00052 -0.00053 1.68265 A86 0.85203 -0.00003 0.00000 -0.00047 -0.00047 0.85156 A87 0.85850 0.00001 0.00000 0.00089 0.00089 0.85939 A88 2.28866 -0.00004 0.00000 -0.00135 -0.00135 2.28730 A89 0.85474 -0.00003 0.00000 -0.00102 -0.00102 0.85372 A90 0.76009 0.00002 0.00000 0.00064 0.00064 0.76073 A91 2.22143 -0.00003 0.00000 0.00110 0.00109 2.22252 A92 1.51994 -0.00001 0.00000 -0.00002 -0.00002 1.51992 A93 1.43650 -0.00002 0.00000 -0.00174 -0.00173 1.43477 A94 1.12350 0.00002 0.00000 0.00045 0.00045 1.12394 A95 1.63951 0.00001 0.00000 -0.00087 -0.00087 1.63864 A96 2.37429 -0.00004 0.00000 -0.00098 -0.00098 2.37332 A97 1.14156 -0.00004 0.00000 0.00085 0.00085 1.14241 A98 1.49494 -0.00003 0.00000 -0.00262 -0.00262 1.49232 A99 2.14028 0.00000 0.00000 0.00003 0.00002 2.14031 A100 2.07576 0.00002 0.00000 0.00149 0.00149 2.07725 A101 2.07599 0.00000 0.00000 -0.00112 -0.00112 2.07487 A102 1.98666 0.00001 0.00000 -0.00018 -0.00019 1.98647 A103 0.77271 0.00001 0.00000 0.00024 0.00024 0.77295 D1 -3.10209 0.00001 0.00000 -0.00101 -0.00101 -3.10310 D2 -0.31499 0.00000 0.00000 -0.00164 -0.00164 -0.31663 D3 -2.33910 -0.00003 0.00000 -0.00025 -0.00025 -2.33934 D4 -1.48434 -0.00002 0.00000 -0.00221 -0.00221 -1.48655 D5 -1.98415 0.00000 0.00000 0.00053 0.00053 -1.98362 D6 0.62332 -0.00002 0.00000 0.00163 0.00163 0.62495 D7 -2.87276 -0.00003 0.00000 0.00099 0.00099 -2.87177 D8 1.38632 -0.00006 0.00000 0.00238 0.00238 1.38870 D9 2.24107 -0.00005 0.00000 0.00042 0.00042 2.24149 D10 1.74127 -0.00003 0.00000 0.00316 0.00316 1.74443 D11 -0.49505 0.00003 0.00000 0.00159 0.00159 -0.49347 D12 2.29205 0.00001 0.00000 0.00095 0.00095 2.29300 D13 0.26795 -0.00002 0.00000 0.00235 0.00234 0.27029 D14 1.12270 0.00000 0.00000 0.00038 0.00038 1.12308 D15 0.62289 0.00001 0.00000 0.00312 0.00312 0.62601 D16 -1.17773 -0.00003 0.00000 0.00308 0.00309 -1.17464 D17 1.60938 -0.00004 0.00000 0.00245 0.00245 1.61183 D18 -0.41473 -0.00007 0.00000 0.00384 0.00384 -0.41089 D19 0.44002 -0.00005 0.00000 0.00187 0.00188 0.44190 D20 -0.05978 -0.00004 0.00000 0.00462 0.00462 -0.05516 D21 2.55216 -0.00005 0.00000 -0.00291 -0.00291 2.54925 D22 3.01071 0.00001 0.00000 -0.00249 -0.00249 3.00822 D23 2.16102 -0.00006 0.00000 -0.00657 -0.00657 2.15445 D24 3.09721 -0.00002 0.00000 0.00310 0.00311 3.10032 D25 -2.72741 0.00003 0.00000 0.00352 0.00352 -2.72389 D26 2.70608 -0.00003 0.00000 -0.00056 -0.00056 2.70552 D27 -1.90791 -0.00003 0.00000 0.00345 0.00345 -1.90446 D28 -2.59209 0.00003 0.00000 0.00117 0.00117 -2.59092 D29 0.25708 0.00001 0.00000 -0.00046 -0.00046 0.25662 D30 2.70709 -0.00004 0.00000 -0.00182 -0.00183 2.70526 D31 -1.83746 -0.00005 0.00000 -0.00165 -0.00165 -1.83911 D32 2.06377 0.00001 0.00000 0.00312 0.00313 2.06690 D33 2.66797 0.00000 0.00000 0.00346 0.00346 2.67143 D34 3.10454 0.00000 0.00000 -0.00219 -0.00219 3.10235 D35 -0.62785 0.00003 0.00000 0.00350 0.00350 -0.62435 D36 1.17252 0.00001 0.00000 0.00327 0.00327 1.17578 D37 0.49445 -0.00002 0.00000 -0.00078 -0.00077 0.49367 D38 0.31735 0.00001 0.00000 -0.00147 -0.00148 0.31587 D39 2.86815 0.00004 0.00000 0.00421 0.00421 2.87236 D40 -1.61467 0.00002 0.00000 0.00398 0.00398 -1.61069 D41 -2.29274 -0.00001 0.00000 -0.00006 -0.00006 -2.29280 D42 2.33901 0.00001 0.00000 0.00007 0.00007 2.33908 D43 -1.39337 0.00003 0.00000 0.00575 0.00575 -1.38762 D44 0.40699 0.00001 0.00000 0.00553 0.00552 0.41251 D45 -0.27108 -0.00001 0.00000 0.00148 0.00148 -0.26960 D46 1.98299 0.00002 0.00000 0.00060 0.00060 1.98359 D47 -1.74940 0.00005 0.00000 0.00628 0.00629 -1.74311 D48 0.05097 0.00003 0.00000 0.00606 0.00605 0.05702 D49 -0.62710 0.00000 0.00000 0.00201 0.00201 -0.62509 D50 -2.70532 0.00003 0.00000 0.00081 0.00082 -2.70450 D51 -1.67726 0.00005 0.00000 0.00102 0.00102 -1.67624 D52 -2.15094 0.00003 0.00000 -0.00417 -0.00417 -2.15512 D53 -3.10246 0.00001 0.00000 0.00400 0.00400 -3.09846 D54 -2.07440 0.00002 0.00000 0.00421 0.00420 -2.07020 D55 -2.54809 0.00000 0.00000 -0.00099 -0.00099 -2.54908 D56 2.72201 0.00003 0.00000 0.00391 0.00391 2.72592 D57 -2.53312 0.00005 0.00000 0.00412 0.00412 -2.52900 D58 -3.00680 0.00003 0.00000 -0.00107 -0.00108 -3.00788 D59 2.42041 -0.00002 0.00000 -0.00068 -0.00068 2.41973 D60 -2.42028 -0.00001 0.00000 0.00046 0.00046 -2.41982 D61 -3.13870 0.00001 0.00000 -0.00367 -0.00367 3.14081 D62 3.14037 0.00001 0.00000 0.00246 0.00246 -3.14036 D63 -1.70032 0.00001 0.00000 0.00360 0.00360 -1.69672 D64 -2.41875 0.00004 0.00000 -0.00053 -0.00053 -2.41927 D65 1.69526 -0.00001 0.00000 0.00299 0.00299 1.69825 D66 3.13775 0.00000 0.00000 0.00414 0.00413 -3.14130 D67 2.41933 0.00002 0.00000 0.00001 0.00000 2.41934 D68 2.70383 0.00002 0.00000 0.00108 0.00107 2.70490 D69 1.67621 -0.00002 0.00000 0.00039 0.00039 1.67660 D70 2.15609 0.00004 0.00000 -0.00159 -0.00159 2.15450 D71 3.09579 0.00000 0.00000 0.00422 0.00422 3.10000 D72 2.06817 -0.00004 0.00000 0.00353 0.00353 2.07171 D73 2.54805 0.00002 0.00000 0.00156 0.00156 2.54961 D74 -2.72892 0.00003 0.00000 0.00455 0.00455 -2.72437 D75 2.52666 -0.00001 0.00000 0.00386 0.00386 2.53052 D76 3.00653 0.00005 0.00000 0.00189 0.00189 3.00842 D77 1.90170 -0.00001 0.00000 0.00436 0.00436 1.90606 D78 -2.54852 0.00002 0.00000 -0.00186 -0.00186 -2.55038 D79 -3.00759 0.00002 0.00000 -0.00157 -0.00157 -3.00916 D80 -2.15202 0.00002 0.00000 -0.00485 -0.00485 -2.15687 D81 -3.10335 0.00002 0.00000 0.00437 0.00437 -3.09897 D82 2.72077 0.00002 0.00000 0.00466 0.00466 2.72543 D83 -2.70684 0.00003 0.00000 0.00138 0.00138 -2.70546 D84 -2.07516 0.00005 0.00000 0.00460 0.00460 -2.07056 D85 -2.53423 0.00005 0.00000 0.00489 0.00488 -2.52934 D86 -1.67865 0.00006 0.00000 0.00161 0.00161 -1.67705 D87 -0.25693 0.00002 0.00000 0.00028 0.00028 -0.25664 D88 -2.70475 0.00000 0.00000 -0.00121 -0.00120 -2.70595 D89 1.83629 0.00011 0.00000 0.00251 0.00250 1.83879 D90 -2.06960 0.00001 0.00000 0.00406 0.00405 -2.06555 D91 -2.67432 -0.00001 0.00000 0.00436 0.00436 -2.66996 D92 -1.80764 0.00002 0.00000 0.00392 0.00391 -1.80372 D93 2.02625 -0.00002 0.00000 0.00346 0.00346 2.02971 D94 -2.06892 -0.00001 0.00000 0.00388 0.00387 -2.06504 D95 -2.67296 -0.00001 0.00000 0.00361 0.00361 -2.66935 D96 -1.80678 0.00000 0.00000 0.00358 0.00358 -1.80321 D97 -0.25541 -0.00001 0.00000 -0.00051 -0.00051 -0.25592 D98 -2.70427 -0.00002 0.00000 -0.00128 -0.00128 -2.70555 D99 1.83857 0.00006 0.00000 0.00132 0.00132 1.83989 D100 2.06300 -0.00006 0.00000 0.00349 0.00349 2.06648 D101 2.66683 -0.00003 0.00000 0.00387 0.00387 2.67070 D102 1.80116 -0.00004 0.00000 0.00346 0.00346 1.80463 D103 0.25566 0.00000 0.00000 0.00016 0.00016 0.25582 D104 2.70513 0.00000 0.00000 0.00030 0.00030 2.70543 D105 -1.84107 0.00000 0.00000 0.00114 0.00114 -1.83993 D106 -2.02734 0.00003 0.00000 -0.00250 -0.00250 -2.02983 D107 -0.90090 -0.00002 0.00000 -0.00256 -0.00255 -0.90345 D108 -0.27280 -0.00001 0.00000 0.00231 0.00231 -0.27048 D109 -0.62916 -0.00001 0.00000 0.00318 0.00319 -0.62597 D110 0.49162 -0.00001 0.00000 0.00054 0.00054 0.49216 D111 -2.29630 -0.00001 0.00000 0.00111 0.00111 -2.29519 D112 0.40613 0.00004 0.00000 0.00632 0.00632 0.41245 D113 0.04976 0.00004 0.00000 0.00719 0.00720 0.05696 D114 1.17055 0.00003 0.00000 0.00455 0.00455 1.17509 D115 -1.61738 0.00004 0.00000 0.00512 0.00512 -1.61226 D116 2.33797 0.00003 0.00000 0.00204 0.00203 2.34000 D117 1.98160 0.00004 0.00000 0.00291 0.00291 1.98451 D118 3.10239 0.00003 0.00000 0.00026 0.00026 3.10265 D119 0.31446 0.00003 0.00000 0.00083 0.00083 0.31529 D120 -1.39401 0.00004 0.00000 0.00636 0.00636 -1.38765 D121 -1.75037 0.00005 0.00000 0.00723 0.00723 -1.74314 D122 -0.62959 0.00004 0.00000 0.00458 0.00458 -0.62500 D123 2.86567 0.00004 0.00000 0.00515 0.00515 2.87083 D124 -0.41528 0.00000 0.00000 0.00512 0.00512 -0.41016 D125 0.26957 -0.00001 0.00000 0.00169 0.00169 0.27126 D126 -2.34126 0.00002 0.00000 0.00267 0.00267 -2.33859 D127 1.38627 -0.00005 0.00000 0.00239 0.00239 1.38865 D128 -0.06023 0.00005 0.00000 0.00596 0.00596 -0.05427 D129 0.62461 0.00004 0.00000 0.00253 0.00253 0.62714 D130 -1.98622 0.00007 0.00000 0.00351 0.00351 -1.98270 D131 1.74131 0.00000 0.00000 0.00323 0.00323 1.74454 D132 -1.17689 0.00003 0.00000 0.00341 0.00341 -1.17348 D133 -0.49205 0.00001 0.00000 -0.00002 -0.00002 -0.49206 D134 -3.10288 0.00004 0.00000 0.00097 0.00097 -3.10191 D135 0.62465 -0.00003 0.00000 0.00068 0.00068 0.62533 D136 1.61101 0.00002 0.00000 0.00287 0.00287 1.61388 D137 2.29586 0.00001 0.00000 -0.00055 -0.00055 2.29530 D138 -0.31497 0.00004 0.00000 0.00043 0.00043 -0.31455 D139 -2.87063 -0.00003 0.00000 0.00014 0.00014 -2.87049 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.009443 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-4.556168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218933 1.778692 -3.058508 2 6 0 -0.233614 0.690849 -2.194466 3 6 0 -0.544085 -0.578989 -2.664812 4 1 0 0.059711 2.744879 -2.675589 5 1 0 0.304987 0.771474 -1.266743 6 1 0 -0.512873 -1.410561 -1.982749 7 1 0 -1.283099 -0.679638 -3.438041 8 1 0 -0.938876 1.818687 -3.854787 9 6 0 1.057122 -0.993835 -3.825544 10 6 0 1.071854 0.093417 -4.689911 11 6 0 1.381202 1.364037 -4.220246 12 1 0 0.778910 -1.960233 -4.208334 13 1 0 0.534698 0.011733 -5.618449 14 1 0 1.349484 2.194900 -4.903078 15 1 0 2.120196 1.465802 -3.447233 16 1 0 1.776426 -1.033184 -3.028673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 C 2.412339 1.389282 0.000000 4 H 1.076005 2.129920 3.378281 0.000000 5 H 2.121179 1.075761 2.121149 2.437075 0.000000 6 H 3.378608 2.130430 1.075963 4.251536 2.437794 7 H 2.705528 2.127471 1.074317 3.756566 3.056515 8 H 1.074234 2.127459 2.705689 1.801531 3.056439 9 C 3.146993 2.676672 2.020708 4.036732 3.198357 10 C 2.677267 2.878961 2.676642 3.480256 3.572944 11 C 2.020397 2.676677 3.146658 2.457443 3.198836 12 H 4.036997 3.479814 2.457765 5.000463 4.042250 13 H 3.200531 3.574236 3.199484 4.044270 4.423496 14 H 2.456745 3.479217 4.036075 2.632052 4.042282 15 H 2.391763 2.776760 3.448440 2.545009 2.920892 16 H 3.448042 2.776410 2.392375 4.164798 2.919987 6 7 8 9 10 6 H 0.000000 7 H 1.801492 0.000000 8 H 3.756867 2.556129 0.000000 9 C 2.456510 2.392805 3.448933 0.000000 10 C 3.478798 2.776796 2.777953 1.389051 0.000000 11 C 4.036373 3.447747 2.392285 2.412546 1.389517 12 H 2.631363 2.546597 4.166056 1.076037 2.129603 13 H 4.042108 2.921739 2.923526 2.120990 1.075821 14 H 4.999605 4.164108 2.545003 3.378548 2.130435 15 H 4.165480 4.023110 3.106211 2.706115 2.127607 16 H 2.545046 3.106971 4.023493 1.074220 2.127290 11 12 13 14 15 11 C 0.000000 12 H 3.378413 0.000000 13 H 2.121384 2.436537 0.000000 14 H 1.075918 4.251277 2.437592 0.000000 15 H 1.074251 3.757131 3.056517 1.801407 0.000000 16 H 2.706052 1.801681 3.056252 3.757154 2.557010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981652 -1.202748 0.256515 2 6 0 -1.412336 0.005196 -0.277872 3 6 0 -0.972706 1.209574 0.257203 4 1 0 -1.309106 -2.120770 -0.199331 5 1 0 -1.802962 0.006941 -1.280204 6 1 0 -1.292231 2.130732 -0.197845 7 1 0 -0.818174 1.280486 1.317980 8 1 0 -0.828184 -1.275624 1.317229 9 6 0 0.981450 1.202666 -0.257080 10 6 0 1.412539 -0.004762 0.277470 11 6 0 0.972567 -1.209864 -0.256302 12 1 0 1.309116 2.120857 0.198349 13 1 0 1.804898 -0.005806 1.279191 14 1 0 1.292517 -2.130388 0.199622 15 1 0 0.817946 -1.281897 -1.316924 16 1 0 0.827001 1.275097 -1.317669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903475 4.0337108 2.4715804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563653855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322084 A.U. after 11 cycles Convg = 0.2894D-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 0.000055865 -0.000014308 -0.000002431 2 6 -0.000077592 -0.000162269 -0.000114230 3 6 0.000000594 0.000033981 0.000005563 4 1 0.000021940 0.000010482 -0.000052753 5 1 -0.000006871 0.000015728 0.000078453 6 1 -0.000023875 0.000022558 0.000052918 7 1 0.000047804 0.000022079 0.000038750 8 1 -0.000023193 -0.000012181 0.000016164 9 6 0.000021626 -0.000096510 -0.000078991 10 6 0.000058683 0.000319539 -0.000022150 11 6 -0.000103369 -0.000123105 0.000099529 12 1 -0.000000502 -0.000003856 0.000083002 13 1 -0.000023813 0.000007692 -0.000012391 14 1 0.000035656 0.000010489 -0.000069519 15 1 0.000023406 -0.000026695 -0.000029900 16 1 -0.000006359 -0.000003624 0.000007986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319539 RMS 0.000071125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082676 RMS 0.000013483 Search for a saddle point. Step number 26 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 13 14 15 16 17 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03237 0.00048 0.00280 0.00483 0.00682 Eigenvalues --- 0.00805 0.00837 0.00933 0.01065 0.01149 Eigenvalues --- 0.01169 0.01301 0.01346 0.01446 0.01543 Eigenvalues --- 0.01595 0.01692 0.01963 0.02032 0.02741 Eigenvalues --- 0.03277 0.03463 0.03743 0.04283 0.04697 Eigenvalues --- 0.04884 0.05287 0.05763 0.12405 0.17243 Eigenvalues --- 0.17950 0.18247 0.22239 0.23232 0.23674 Eigenvalues --- 0.24769 0.25530 0.27484 0.29058 0.30342 Eigenvalues --- 0.30956 0.31826 Eigenvectors required to have negative eigenvalues: R17 R5 R7 R22 R25 1 0.29042 -0.28944 -0.20328 -0.17626 0.17105 R19 R29 R8 R26 R33 1 0.16388 -0.14818 -0.14573 0.14354 0.14065 RFO step: Lambda0=2.250992552D-09 Lambda=-1.63108218D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111864 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 0.00002 0.00000 0.00029 0.00029 2.62571 R2 2.03335 0.00000 0.00000 -0.00023 -0.00023 2.03313 R3 2.03001 0.00000 0.00000 -0.00013 -0.00013 2.02988 R4 5.05930 -0.00004 0.00000 -0.00143 -0.00143 5.05787 R5 3.81800 -0.00001 0.00000 -0.00160 -0.00160 3.81640 R6 6.04813 -0.00003 0.00000 -0.00270 -0.00270 6.04542 R7 4.64258 0.00002 0.00000 0.00100 0.00100 4.64358 R8 2.62536 -0.00006 0.00000 -0.00029 -0.00029 2.62508 R9 2.03289 0.00004 0.00000 0.00032 0.00033 2.03322 R10 5.05818 -0.00002 0.00000 -0.00061 -0.00062 5.05756 R11 5.44045 -0.00001 0.00000 0.00038 0.00038 5.44083 R12 5.05819 0.00000 0.00000 0.00139 0.00139 5.05958 R13 5.24732 0.00000 0.00000 0.00566 0.00566 5.25298 R14 5.24665 -0.00001 0.00000 -0.00367 -0.00367 5.24298 R15 2.03328 0.00001 0.00000 0.00018 0.00018 2.03346 R16 2.03016 -0.00004 0.00000 -0.00019 -0.00018 2.02998 R17 3.81858 0.00001 0.00000 -0.00026 -0.00026 3.81833 R18 5.05812 0.00003 0.00000 -0.00138 -0.00138 5.05674 R19 4.64450 -0.00001 0.00000 -0.00176 -0.00176 4.64274 R20 6.04615 0.00003 0.00000 -0.00525 -0.00525 6.04090 R21 4.52093 0.00001 0.00000 -0.00031 -0.00031 4.52063 R22 4.64390 -0.00001 0.00000 -0.00241 -0.00241 4.64148 R23 6.04402 0.00000 0.00000 0.00217 0.00217 6.04619 R24 6.04492 0.00003 0.00000 0.00664 0.00664 6.05156 R25 4.64213 0.00002 0.00000 0.00236 0.00236 4.64449 R26 4.52175 -0.00001 0.00000 -0.00345 -0.00345 4.51829 R27 5.24738 0.00000 0.00000 -0.00744 -0.00744 5.23994 R28 5.24957 -0.00002 0.00000 -0.00084 -0.00084 5.24873 R29 4.52076 0.00000 0.00000 -0.00164 -0.00164 4.51912 R30 2.62493 0.00007 0.00000 0.00059 0.00059 2.62552 R31 2.03341 -0.00002 0.00000 -0.00004 -0.00004 2.03338 R32 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R33 2.62581 -0.00008 0.00000 -0.00057 -0.00057 2.62523 R34 2.03301 0.00001 0.00000 -0.00017 -0.00017 2.03283 R35 2.03319 0.00004 0.00000 0.00017 0.00017 2.03336 R36 2.03004 -0.00001 0.00000 -0.00027 -0.00027 2.02977 A1 2.07660 0.00001 0.00000 0.00108 0.00108 2.07767 A2 2.07496 -0.00001 0.00000 -0.00091 -0.00091 2.07405 A3 1.63849 0.00000 0.00000 -0.00007 -0.00007 1.63843 A4 2.22226 0.00000 0.00000 0.00110 0.00110 2.22336 A5 1.98659 0.00000 0.00000 -0.00066 -0.00066 1.98593 A6 2.28793 -0.00002 0.00000 -0.00049 -0.00049 2.28744 A7 2.37374 -0.00001 0.00000 -0.00008 -0.00008 2.37366 A8 1.52052 0.00000 0.00000 -0.00030 -0.00030 1.52022 A9 1.14338 0.00000 0.00000 0.00002 0.00002 1.14340 A10 1.43539 0.00000 0.00000 -0.00033 -0.00033 1.43505 A11 0.85175 -0.00001 0.00000 -0.00020 -0.00020 0.85154 A12 0.70792 -0.00001 0.00000 0.00043 0.00043 0.70836 A13 0.85352 -0.00001 0.00000 0.00023 0.00023 0.85374 A14 2.10307 0.00001 0.00000 -0.00041 -0.00041 2.10266 A15 2.06276 -0.00001 0.00000 0.00059 0.00060 2.06336 A16 1.67976 0.00000 0.00000 -0.00059 -0.00059 1.67917 A17 1.03785 0.00000 0.00000 -0.00120 -0.00120 1.03665 A18 1.86680 0.00000 0.00000 -0.00145 -0.00145 1.86535 A19 2.06276 0.00000 0.00000 0.00030 0.00030 2.06306 A20 1.67948 0.00000 0.00000 -0.00082 -0.00082 1.67867 A21 1.86689 0.00000 0.00000 -0.00125 -0.00125 1.86563 A22 2.13652 0.00000 0.00000 0.00301 0.00301 2.13953 A23 1.51452 0.00001 0.00000 0.00363 0.00363 1.51815 A24 1.51395 0.00000 0.00000 0.00143 0.00143 1.51538 A25 0.93501 0.00000 0.00000 -0.00031 -0.00031 0.93470 A26 1.03789 -0.00001 0.00000 -0.00123 -0.00123 1.03667 A27 0.77055 -0.00002 0.00000 -0.00080 -0.00080 0.76975 A28 0.77047 0.00001 0.00000 0.00020 0.00020 0.77067 A29 1.03794 0.00000 0.00000 -0.00054 -0.00054 1.03741 A30 0.95703 -0.00001 0.00000 -0.00149 -0.00149 0.95553 A31 2.07753 0.00000 0.00000 -0.00033 -0.00033 2.07720 A32 2.07491 -0.00001 0.00000 0.00015 0.00015 2.07506 A33 2.22181 0.00000 0.00000 0.00022 0.00022 2.22203 A34 1.63928 0.00000 0.00000 0.00104 0.00104 1.64033 A35 1.98646 0.00001 0.00000 0.00041 0.00041 1.98688 A36 2.28663 0.00002 0.00000 0.00196 0.00196 2.28859 A37 1.51892 0.00000 0.00000 -0.00006 -0.00006 1.51886 A38 2.37188 0.00002 0.00000 0.00142 0.00141 2.37330 A39 1.49226 0.00000 0.00000 0.00265 0.00265 1.49492 A40 1.43601 0.00001 0.00000 -0.00043 -0.00043 1.43559 A41 1.14263 -0.00001 0.00000 -0.00369 -0.00369 1.13894 A42 2.14120 0.00000 0.00000 -0.00152 -0.00152 2.13969 A43 0.70817 0.00001 0.00000 0.00119 0.00119 0.70937 A44 0.85138 0.00001 0.00000 0.00079 0.00079 0.85218 A45 0.85931 0.00001 0.00000 0.00017 0.00017 0.85948 A46 0.85330 0.00001 0.00000 0.00158 0.00158 0.85488 A47 0.76073 -0.00001 0.00000 0.00020 0.00020 0.76093 A48 1.12364 0.00001 0.00000 0.00101 0.00101 1.12466 A49 0.77338 0.00000 0.00000 -0.00078 -0.00078 0.77260 A50 0.85191 -0.00001 0.00000 -0.00022 -0.00022 0.85169 A51 0.85932 -0.00002 0.00000 0.00026 0.00026 0.85959 A52 2.28811 -0.00001 0.00000 -0.00081 -0.00082 2.28729 A53 0.70870 -0.00001 0.00000 -0.00037 -0.00037 0.70833 A54 0.85419 -0.00001 0.00000 -0.00042 -0.00042 0.85378 A55 1.12405 -0.00001 0.00000 -0.00003 -0.00002 1.12403 A56 1.63916 -0.00001 0.00000 0.00107 0.00107 1.64023 A57 2.37389 -0.00002 0.00000 -0.00250 -0.00250 2.37139 A58 1.14198 0.00000 0.00000 -0.00128 -0.00128 1.14070 A59 0.76080 0.00000 0.00000 0.00016 0.00016 0.76096 A60 2.22228 -0.00001 0.00000 -0.00108 -0.00108 2.22120 A61 1.52004 -0.00001 0.00000 -0.00200 -0.00200 1.51804 A62 1.43564 0.00000 0.00000 0.00139 0.00139 1.43703 A63 1.49339 0.00001 0.00000 0.00034 0.00034 1.49373 A64 2.14072 -0.00001 0.00000 0.00064 0.00064 2.14136 A65 2.07642 0.00002 0.00000 0.00149 0.00149 2.07791 A66 2.07508 -0.00001 0.00000 -0.00056 -0.00056 2.07452 A67 1.98682 -0.00001 0.00000 0.00005 0.00004 1.98686 A68 0.93482 0.00000 0.00000 0.00016 0.00016 0.93498 A69 1.03752 -0.00001 0.00000 0.00067 0.00068 1.03820 A70 1.67942 0.00000 0.00000 -0.00033 -0.00033 1.67909 A71 0.77049 -0.00002 0.00000 0.00042 0.00042 0.77092 A72 0.77034 0.00000 0.00000 -0.00016 -0.00016 0.77018 A73 2.13823 -0.00001 0.00000 -0.00200 -0.00200 2.13623 A74 1.03746 -0.00001 0.00000 -0.00004 -0.00004 1.03742 A75 1.67940 -0.00001 0.00000 0.00037 0.00037 1.67977 A76 0.95637 -0.00001 0.00000 0.00029 0.00030 0.95667 A77 1.86607 -0.00001 0.00000 0.00057 0.00057 1.86664 A78 1.51529 0.00001 0.00000 -0.00281 -0.00281 1.51249 A79 1.86646 0.00000 0.00000 0.00022 0.00022 1.86668 A80 1.51599 0.00000 0.00000 -0.00086 -0.00086 1.51513 A81 2.10341 0.00000 0.00000 -0.00083 -0.00083 2.10257 A82 2.06276 -0.00001 0.00000 0.00002 0.00002 2.06277 A83 2.06272 0.00001 0.00000 0.00040 0.00040 2.06312 A84 0.70849 0.00000 0.00000 -0.00115 -0.00115 0.70734 A85 1.68265 0.00001 0.00000 0.00195 0.00195 1.68460 A86 0.85156 0.00001 0.00000 0.00032 0.00032 0.85188 A87 0.85939 0.00000 0.00000 -0.00026 -0.00026 0.85912 A88 2.28730 0.00001 0.00000 0.00112 0.00112 2.28842 A89 0.85372 0.00001 0.00000 -0.00029 -0.00029 0.85343 A90 0.76073 0.00000 0.00000 0.00012 0.00012 0.76085 A91 2.22252 0.00001 0.00000 0.00041 0.00041 2.22294 A92 1.51992 0.00000 0.00000 0.00126 0.00126 1.52118 A93 1.43477 0.00001 0.00000 0.00185 0.00185 1.43662 A94 1.12394 0.00000 0.00000 -0.00107 -0.00107 1.12287 A95 1.63864 0.00001 0.00000 -0.00047 -0.00047 1.63817 A96 2.37332 0.00001 0.00000 0.00102 0.00102 2.37434 A97 1.14241 0.00000 0.00000 0.00301 0.00302 1.14542 A98 1.49232 0.00000 0.00000 0.00087 0.00087 1.49318 A99 2.14031 0.00001 0.00000 0.00207 0.00207 2.14238 A100 2.07725 -0.00002 0.00000 -0.00078 -0.00078 2.07647 A101 2.07487 0.00000 0.00000 -0.00099 -0.00099 2.07388 A102 1.98647 0.00001 0.00000 -0.00017 -0.00017 1.98630 A103 0.77295 0.00000 0.00000 0.00044 0.00044 0.77339 D1 -3.10310 0.00001 0.00000 0.00123 0.00123 -3.10187 D2 -0.31663 0.00001 0.00000 0.00284 0.00284 -0.31379 D3 -2.33934 0.00001 0.00000 0.00109 0.00109 -2.33826 D4 -1.48655 0.00000 0.00000 -0.00083 -0.00084 -1.48739 D5 -1.98362 0.00001 0.00000 0.00174 0.00174 -1.98188 D6 0.62495 0.00001 0.00000 0.00234 0.00234 0.62729 D7 -2.87177 0.00001 0.00000 0.00395 0.00394 -2.86782 D8 1.38870 0.00001 0.00000 0.00219 0.00219 1.39090 D9 2.24149 0.00000 0.00000 0.00027 0.00027 2.24177 D10 1.74443 0.00002 0.00000 0.00285 0.00285 1.74728 D11 -0.49347 0.00000 0.00000 0.00218 0.00218 -0.49129 D12 2.29300 0.00000 0.00000 0.00378 0.00378 2.29679 D13 0.27029 0.00001 0.00000 0.00203 0.00203 0.27232 D14 1.12308 -0.00001 0.00000 0.00011 0.00011 1.12319 D15 0.62601 0.00001 0.00000 0.00269 0.00269 0.62870 D16 -1.17464 0.00001 0.00000 0.00283 0.00283 -1.17181 D17 1.61183 0.00002 0.00000 0.00444 0.00444 1.61627 D18 -0.41089 0.00002 0.00000 0.00269 0.00269 -0.40820 D19 0.44190 0.00000 0.00000 0.00077 0.00077 0.44267 D20 -0.05516 0.00002 0.00000 0.00335 0.00335 -0.05182 D21 2.54925 0.00001 0.00000 0.00138 0.00138 2.55063 D22 3.00822 0.00000 0.00000 0.00160 0.00160 3.00983 D23 2.15445 0.00001 0.00000 -0.00066 -0.00066 2.15379 D24 3.10032 0.00000 0.00000 0.00124 0.00124 3.10156 D25 -2.72389 0.00000 0.00000 0.00147 0.00147 -2.72242 D26 2.70552 0.00001 0.00000 -0.00079 -0.00079 2.70472 D27 -1.90446 -0.00002 0.00000 0.00154 0.00154 -1.90291 D28 -2.59092 -0.00001 0.00000 0.00055 0.00055 -2.59037 D29 0.25662 -0.00001 0.00000 -0.00092 -0.00092 0.25570 D30 2.70526 0.00000 0.00000 0.00098 0.00098 2.70624 D31 -1.83911 0.00001 0.00000 0.00006 0.00006 -1.83905 D32 2.06690 -0.00002 0.00000 0.00113 0.00113 2.06802 D33 2.67143 0.00000 0.00000 0.00072 0.00072 2.67215 D34 3.10235 0.00001 0.00000 0.00122 0.00122 3.10357 D35 -0.62435 0.00000 0.00000 0.00179 0.00179 -0.62256 D36 1.17578 0.00001 0.00000 0.00146 0.00146 1.17724 D37 0.49367 -0.00001 0.00000 -0.00191 -0.00191 0.49176 D38 0.31587 0.00000 0.00000 -0.00044 -0.00044 0.31543 D39 2.87236 0.00000 0.00000 0.00012 0.00012 2.87249 D40 -1.61069 0.00001 0.00000 -0.00020 -0.00020 -1.61089 D41 -2.29280 -0.00001 0.00000 -0.00357 -0.00357 -2.29637 D42 2.33908 0.00001 0.00000 0.00297 0.00297 2.34204 D43 -1.38762 0.00000 0.00000 0.00353 0.00353 -1.38409 D44 0.41251 0.00001 0.00000 0.00321 0.00321 0.41572 D45 -0.26960 0.00000 0.00000 -0.00017 -0.00017 -0.26976 D46 1.98359 0.00001 0.00000 0.00328 0.00328 1.98686 D47 -1.74311 0.00000 0.00000 0.00384 0.00384 -1.73927 D48 0.05702 0.00001 0.00000 0.00351 0.00352 0.06054 D49 -0.62509 0.00000 0.00000 0.00014 0.00014 -0.62494 D50 -2.70450 -0.00001 0.00000 0.00036 0.00036 -2.70414 D51 -1.67624 0.00000 0.00000 0.00055 0.00055 -1.67568 D52 -2.15512 -0.00002 0.00000 -0.00455 -0.00455 -2.15967 D53 -3.09846 0.00000 0.00000 0.00228 0.00228 -3.09618 D54 -2.07020 0.00001 0.00000 0.00248 0.00248 -2.06772 D55 -2.54908 -0.00001 0.00000 -0.00263 -0.00263 -2.55170 D56 2.72592 0.00000 0.00000 0.00226 0.00226 2.72818 D57 -2.52900 0.00001 0.00000 0.00246 0.00246 -2.52654 D58 -3.00788 -0.00001 0.00000 -0.00265 -0.00265 -3.01053 D59 2.41973 0.00001 0.00000 -0.00049 -0.00049 2.41924 D60 -2.41982 0.00001 0.00000 -0.00023 -0.00023 -2.42005 D61 3.14081 0.00000 0.00000 -0.00225 -0.00225 3.13857 D62 -3.14036 -0.00001 0.00000 0.00029 0.00029 -3.14007 D63 -1.69672 -0.00002 0.00000 0.00055 0.00055 -1.69617 D64 -2.41927 -0.00003 0.00000 -0.00147 -0.00147 -2.42075 D65 1.69825 -0.00001 0.00000 0.00228 0.00228 1.70053 D66 -3.14130 -0.00001 0.00000 0.00254 0.00254 -3.13876 D67 2.41934 -0.00002 0.00000 0.00052 0.00052 2.41986 D68 2.70490 0.00000 0.00000 0.00044 0.00044 2.70534 D69 1.67660 0.00001 0.00000 0.00030 0.00030 1.67690 D70 2.15450 0.00000 0.00000 -0.00134 -0.00134 2.15317 D71 3.10000 0.00001 0.00000 0.00178 0.00178 3.10178 D72 2.07171 0.00001 0.00000 0.00163 0.00163 2.07334 D73 2.54961 0.00000 0.00000 0.00000 0.00000 2.54961 D74 -2.72437 0.00001 0.00000 0.00227 0.00227 -2.72210 D75 2.53052 0.00001 0.00000 0.00212 0.00212 2.53264 D76 3.00842 0.00000 0.00000 0.00049 0.00049 3.00891 D77 1.90606 0.00000 0.00000 0.00223 0.00223 1.90829 D78 -2.55038 0.00000 0.00000 -0.00066 -0.00066 -2.55104 D79 -3.00916 0.00000 0.00000 -0.00077 -0.00077 -3.00993 D80 -2.15687 0.00001 0.00000 -0.00159 -0.00159 -2.15846 D81 -3.09897 0.00001 0.00000 0.00318 0.00319 -3.09579 D82 2.72543 0.00000 0.00000 0.00308 0.00308 2.72851 D83 -2.70546 0.00002 0.00000 0.00225 0.00226 -2.70320 D84 -2.07056 -0.00001 0.00000 0.00301 0.00301 -2.06755 D85 -2.52934 -0.00002 0.00000 0.00290 0.00290 -2.52644 D86 -1.67705 0.00000 0.00000 0.00208 0.00208 -1.67497 D87 -0.25664 0.00000 0.00000 0.00084 0.00084 -0.25580 D88 -2.70595 0.00000 0.00000 -0.00220 -0.00220 -2.70816 D89 1.83879 -0.00001 0.00000 0.00118 0.00118 1.83998 D90 -2.06555 -0.00001 0.00000 0.00249 0.00249 -2.06306 D91 -2.66996 0.00000 0.00000 0.00316 0.00316 -2.66680 D92 -1.80372 -0.00001 0.00000 0.00286 0.00286 -1.80086 D93 2.02971 0.00000 0.00000 0.00292 0.00292 2.03264 D94 -2.06504 0.00002 0.00000 0.00143 0.00143 -2.06361 D95 -2.66935 0.00001 0.00000 0.00167 0.00167 -2.66767 D96 -1.80321 0.00001 0.00000 0.00186 0.00186 -1.80135 D97 -0.25592 0.00001 0.00000 -0.00099 -0.00099 -0.25691 D98 -2.70555 -0.00001 0.00000 -0.00236 -0.00236 -2.70791 D99 1.83989 0.00000 0.00000 -0.00190 -0.00191 1.83798 D100 2.06648 0.00001 0.00000 0.00215 0.00215 2.06863 D101 2.67070 0.00001 0.00000 0.00257 0.00257 2.67326 D102 1.80463 0.00001 0.00000 0.00165 0.00165 1.80628 D103 0.25582 0.00001 0.00000 0.00108 0.00108 0.25690 D104 2.70543 0.00001 0.00000 0.00012 0.00012 2.70555 D105 -1.83993 0.00002 0.00000 0.00251 0.00251 -1.83742 D106 -2.02983 0.00001 0.00000 -0.00230 -0.00230 -2.03214 D107 -0.90345 0.00001 0.00000 -0.00043 -0.00043 -0.90389 D108 -0.27048 -0.00001 0.00000 0.00214 0.00214 -0.26834 D109 -0.62597 -0.00001 0.00000 0.00239 0.00239 -0.62359 D110 0.49216 0.00000 0.00000 0.00204 0.00205 0.49421 D111 -2.29519 0.00000 0.00000 0.00328 0.00328 -2.29192 D112 0.41245 -0.00002 0.00000 0.00361 0.00360 0.41605 D113 0.05696 -0.00002 0.00000 0.00385 0.00385 0.06080 D114 1.17509 -0.00001 0.00000 0.00351 0.00351 1.17860 D115 -1.61226 -0.00001 0.00000 0.00474 0.00474 -1.60753 D116 2.34000 -0.00001 0.00000 0.00111 0.00111 2.34111 D117 1.98451 -0.00002 0.00000 0.00135 0.00135 1.98586 D118 3.10265 -0.00001 0.00000 0.00101 0.00101 3.10365 D119 0.31529 -0.00001 0.00000 0.00224 0.00224 0.31753 D120 -1.38765 0.00000 0.00000 0.00290 0.00290 -1.38475 D121 -1.74314 0.00000 0.00000 0.00314 0.00314 -1.74000 D122 -0.62500 0.00000 0.00000 0.00280 0.00280 -0.62220 D123 2.87083 0.00001 0.00000 0.00403 0.00403 2.87486 D124 -0.41016 -0.00001 0.00000 0.00087 0.00087 -0.40928 D125 0.27126 0.00000 0.00000 -0.00043 -0.00043 0.27083 D126 -2.33859 -0.00001 0.00000 -0.00063 -0.00063 -2.33922 D127 1.38865 0.00001 0.00000 0.00298 0.00298 1.39164 D128 -0.05427 -0.00002 0.00000 0.00128 0.00128 -0.05299 D129 0.62714 -0.00001 0.00000 -0.00002 -0.00002 0.62712 D130 -1.98270 -0.00002 0.00000 -0.00022 -0.00022 -1.98292 D131 1.74454 0.00000 0.00000 0.00339 0.00339 1.74793 D132 -1.17348 -0.00001 0.00000 -0.00029 -0.00029 -1.17377 D133 -0.49206 0.00000 0.00000 -0.00159 -0.00159 -0.49365 D134 -3.10191 -0.00001 0.00000 -0.00179 -0.00179 -3.10370 D135 0.62533 0.00001 0.00000 0.00182 0.00182 0.62715 D136 1.61388 -0.00002 0.00000 -0.00160 -0.00160 1.61229 D137 2.29530 0.00000 0.00000 -0.00290 -0.00290 2.29240 D138 -0.31455 -0.00001 0.00000 -0.00310 -0.00310 -0.31764 D139 -2.87049 0.00001 0.00000 0.00051 0.00051 -2.86998 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006058 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-8.144041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217706 1.778329 -3.057701 2 6 0 -0.233891 0.690035 -2.194008 3 6 0 -0.544212 -0.579164 -2.665726 4 1 0 0.061692 2.744406 -2.675390 5 1 0 0.302181 0.770087 -1.264572 6 1 0 -0.515294 -1.410966 -1.983690 7 1 0 -1.280911 -0.678910 -3.441144 8 1 0 -0.938318 1.819095 -3.853242 9 6 0 1.058012 -0.993228 -3.825095 10 6 0 1.070963 0.093785 -4.690291 11 6 0 1.380461 1.364113 -4.220833 12 1 0 0.780829 -1.960771 -4.205678 13 1 0 0.531582 0.011766 -5.617402 14 1 0 1.348962 2.194427 -4.904485 15 1 0 2.121700 1.465003 -3.450060 16 1 0 1.777062 -1.029979 -3.027844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389465 0.000000 3 C 2.412059 1.389131 0.000000 4 H 1.075885 2.130619 3.378362 0.000000 5 H 2.121826 1.075933 2.121343 2.438478 0.000000 6 H 3.378411 2.130171 1.076060 4.251879 2.437702 7 H 2.704711 2.127348 1.074219 3.756069 3.056671 8 H 1.074164 2.126982 2.705025 1.800987 3.056218 9 C 3.146090 2.676347 2.020571 4.035391 3.199506 10 C 2.676510 2.879165 2.675914 3.479116 3.575467 11 C 2.019552 2.677412 3.146276 2.456167 3.202348 12 H 4.036805 3.478972 2.456832 4.999763 4.041880 13 H 3.199101 3.572902 3.196705 4.042716 4.424343 14 H 2.457274 3.480705 4.035958 2.632187 4.046414 15 H 2.392685 2.779758 3.449767 2.545706 2.927442 16 H 3.444791 2.774466 2.392212 4.160853 2.919699 6 7 8 9 10 6 H 0.000000 7 H 1.801734 0.000000 8 H 3.755991 2.554844 0.000000 9 C 2.457757 2.390978 3.448955 0.000000 10 C 3.479394 2.772858 2.777510 1.389363 0.000000 11 C 4.037296 3.444526 2.391416 2.411978 1.389213 12 H 2.630485 2.545280 4.167382 1.076018 2.130781 13 H 4.040295 2.915179 2.922210 2.121205 1.075730 14 H 5.000535 4.160970 2.545120 3.377999 2.129756 15 H 4.168355 4.021718 3.106711 2.704623 2.126608 16 H 2.547609 3.105683 4.021417 1.074240 2.127240 11 12 13 14 15 11 C 0.000000 12 H 3.378557 0.000000 13 H 2.121283 2.438441 0.000000 14 H 1.076008 4.251679 2.437287 0.000000 15 H 1.074107 3.755640 3.055773 1.801260 0.000000 16 H 2.704106 1.801707 3.056512 3.755242 2.553816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973003 -1.209248 0.255328 2 6 0 -1.412790 -0.003747 -0.277558 3 6 0 -0.980393 1.202797 0.258137 4 1 0 -1.293245 -2.129618 -0.200625 5 1 0 -1.806437 -0.003554 -1.278894 6 1 0 -1.307785 2.122232 -0.195028 7 1 0 -0.823162 1.273247 1.318449 8 1 0 -0.819871 -1.281594 1.316057 9 6 0 0.973046 1.208792 -0.258338 10 6 0 1.412253 0.004730 0.278005 11 6 0 0.980833 -1.203173 -0.255625 12 1 0 1.293641 2.130580 0.194805 13 1 0 1.802506 0.007274 1.280447 14 1 0 1.308176 -2.121070 0.200559 15 1 0 0.829688 -1.276091 -1.316542 16 1 0 0.816815 1.277692 -1.318922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916278 4.0342728 2.4722186 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7753409131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320948 A.U. after 11 cycles Convg = 0.2644D-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 0.000108410 0.000008433 -0.000189689 2 6 -0.000006823 -0.000017220 0.000049662 3 6 -0.000083741 0.000037459 0.000157143 4 1 -0.000008841 0.000046036 0.000125778 5 1 0.000014207 -0.000012260 -0.000095797 6 1 0.000018674 0.000020421 -0.000063512 7 1 -0.000082857 0.000006909 0.000094211 8 1 -0.000028665 -0.000000413 -0.000086287 9 6 0.000104474 0.000156538 -0.000212345 10 6 -0.000048935 -0.000512660 0.000214578 11 6 0.000005761 0.000171145 -0.000012897 12 1 -0.000000976 0.000051216 -0.000020616 13 1 0.000013996 -0.000018984 -0.000109398 14 1 -0.000060981 0.000051330 0.000055244 15 1 0.000019113 0.000067110 0.000151002 16 1 0.000037184 -0.000055062 -0.000057076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512660 RMS 0.000113808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158305 RMS 0.000024892 Search for a saddle point. Step number 27 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 13 14 15 16 17 19 20 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03337 0.00045 0.00338 0.00509 0.00686 Eigenvalues --- 0.00769 0.00836 0.00936 0.01126 0.01155 Eigenvalues --- 0.01229 0.01289 0.01347 0.01477 0.01548 Eigenvalues --- 0.01638 0.01711 0.01980 0.02034 0.02741 Eigenvalues --- 0.03269 0.03467 0.03752 0.04281 0.04700 Eigenvalues --- 0.04889 0.05291 0.05770 0.12553 0.17248 Eigenvalues --- 0.18000 0.18267 0.22275 0.23245 0.23676 Eigenvalues --- 0.24812 0.25533 0.27505 0.29081 0.30366 Eigenvalues --- 0.30958 0.31823 Eigenvectors required to have negative eigenvalues: R5 R17 R7 R22 R25 1 -0.29442 0.28598 -0.20710 -0.18852 0.17766 R19 R29 R8 R30 R33 1 0.15908 -0.15210 -0.14402 -0.14088 0.13976 RFO step: Lambda0=8.404067401D-07 Lambda=-4.79620636D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244433 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62571 0.00004 0.00000 -0.00009 -0.00008 2.62563 R2 2.03313 0.00007 0.00000 -0.00003 -0.00003 2.03310 R3 2.02988 0.00005 0.00000 0.00034 0.00034 2.03022 R4 5.05787 0.00003 0.00000 -0.00188 -0.00189 5.05598 R5 3.81640 -0.00005 0.00000 0.00023 0.00023 3.81663 R6 6.04542 0.00005 0.00000 -0.00315 -0.00315 6.04227 R7 4.64358 -0.00005 0.00000 0.00000 0.00001 4.64359 R8 2.62508 -0.00003 0.00000 -0.00005 -0.00004 2.62504 R9 2.03322 -0.00004 0.00000 -0.00005 -0.00004 2.03318 R10 5.05756 0.00001 0.00000 0.00223 0.00222 5.05979 R11 5.44083 -0.00001 0.00000 -0.00020 -0.00020 5.44064 R12 5.05958 0.00000 0.00000 -0.00335 -0.00336 5.05622 R13 5.25298 0.00000 0.00000 -0.00942 -0.00942 5.24356 R14 5.24298 0.00002 0.00000 0.00811 0.00811 5.25109 R15 2.03346 -0.00006 0.00000 -0.00006 -0.00006 2.03340 R16 2.02998 -0.00002 0.00000 0.00013 0.00014 2.03012 R17 3.81833 0.00005 0.00000 0.00062 0.00062 3.81894 R18 5.05674 -0.00004 0.00000 0.00430 0.00429 5.06103 R19 4.64274 0.00002 0.00000 0.00067 0.00067 4.64341 R20 6.04090 0.00001 0.00000 0.01053 0.01053 6.05142 R21 4.52063 0.00003 0.00000 -0.00050 -0.00050 4.52013 R22 4.64148 0.00000 0.00000 0.00000 0.00000 4.64148 R23 6.04619 0.00000 0.00000 0.00311 0.00311 6.04930 R24 6.05156 -0.00005 0.00000 -0.00999 -0.01000 6.04156 R25 4.64449 0.00002 0.00000 0.00059 0.00060 4.64509 R26 4.51829 0.00005 0.00000 0.00092 0.00092 4.51922 R27 5.23994 0.00000 0.00000 0.01179 0.01178 5.25172 R28 5.24873 0.00004 0.00000 -0.00595 -0.00596 5.24277 R29 4.51912 -0.00002 0.00000 0.00153 0.00153 4.52065 R30 2.62552 -0.00016 0.00000 0.00034 0.00035 2.62587 R31 2.03338 -0.00004 0.00000 -0.00007 -0.00007 2.03331 R32 2.03002 -0.00001 0.00000 -0.00004 -0.00003 2.02999 R33 2.62523 0.00016 0.00000 0.00001 0.00002 2.62525 R34 2.03283 0.00005 0.00000 0.00000 0.00002 2.03285 R35 2.03336 0.00002 0.00000 -0.00002 -0.00002 2.03334 R36 2.02977 0.00008 0.00000 -0.00011 -0.00011 2.02966 A1 2.07767 -0.00001 0.00000 -0.00006 -0.00006 2.07761 A2 2.07405 0.00000 0.00000 0.00052 0.00053 2.07458 A3 1.63843 -0.00001 0.00000 0.00232 0.00232 1.64074 A4 2.22336 0.00002 0.00000 -0.00168 -0.00169 2.22167 A5 1.98593 0.00001 0.00000 0.00030 0.00030 1.98623 A6 2.28744 0.00004 0.00000 0.00037 0.00037 2.28781 A7 2.37366 0.00004 0.00000 -0.00171 -0.00171 2.37194 A8 1.52022 0.00000 0.00000 -0.00190 -0.00189 1.51832 A9 1.14340 -0.00001 0.00000 -0.00241 -0.00240 1.14099 A10 1.43505 0.00000 0.00000 0.00255 0.00255 1.43761 A11 0.85154 0.00004 0.00000 0.00023 0.00023 0.85178 A12 0.70836 0.00003 0.00000 0.00056 0.00057 0.70893 A13 0.85374 0.00004 0.00000 0.00032 0.00033 0.85407 A14 2.10266 0.00000 0.00000 0.00037 0.00036 2.10303 A15 2.06336 0.00000 0.00000 -0.00065 -0.00065 2.06271 A16 1.67917 -0.00002 0.00000 -0.00061 -0.00062 1.67855 A17 1.03665 -0.00001 0.00000 0.00292 0.00292 1.03957 A18 1.86535 -0.00002 0.00000 0.00110 0.00108 1.86643 A19 2.06306 0.00000 0.00000 -0.00007 -0.00007 2.06299 A20 1.67867 0.00002 0.00000 0.00181 0.00180 1.68047 A21 1.86563 0.00004 0.00000 0.00097 0.00097 1.86660 A22 2.13953 0.00000 0.00000 -0.00226 -0.00226 2.13727 A23 1.51815 -0.00003 0.00000 -0.00478 -0.00478 1.51337 A24 1.51538 0.00001 0.00000 0.00103 0.00104 1.51642 A25 0.93470 0.00000 0.00000 0.00032 0.00032 0.93502 A26 1.03667 0.00002 0.00000 0.00110 0.00111 1.03777 A27 0.76975 0.00004 0.00000 0.00079 0.00079 0.77054 A28 0.77067 -0.00002 0.00000 -0.00039 -0.00039 0.77028 A29 1.03741 0.00000 0.00000 0.00028 0.00029 1.03769 A30 0.95553 0.00001 0.00000 0.00113 0.00113 0.95667 A31 2.07720 0.00000 0.00000 -0.00104 -0.00105 2.07615 A32 2.07506 0.00000 0.00000 0.00052 0.00052 2.07558 A33 2.22203 -0.00002 0.00000 0.00068 0.00066 2.22269 A34 1.64033 0.00002 0.00000 -0.00307 -0.00307 1.63726 A35 1.98688 -0.00001 0.00000 -0.00009 -0.00009 1.98678 A36 2.28859 -0.00003 0.00000 -0.00078 -0.00079 2.28780 A37 1.51886 0.00001 0.00000 0.00291 0.00292 1.52178 A38 2.37330 -0.00002 0.00000 0.00135 0.00133 2.37463 A39 1.49492 0.00000 0.00000 -0.00307 -0.00306 1.49186 A40 1.43559 0.00001 0.00000 -0.00260 -0.00260 1.43299 A41 1.13894 0.00001 0.00000 0.00499 0.00499 1.14393 A42 2.13969 0.00000 0.00000 -0.00032 -0.00034 2.13935 A43 0.70937 -0.00002 0.00000 -0.00201 -0.00201 0.70736 A44 0.85218 -0.00004 0.00000 -0.00067 -0.00067 0.85151 A45 0.85948 -0.00003 0.00000 -0.00033 -0.00032 0.85915 A46 0.85488 -0.00004 0.00000 -0.00181 -0.00181 0.85308 A47 0.76093 -0.00001 0.00000 -0.00015 -0.00015 0.76078 A48 1.12466 -0.00002 0.00000 -0.00173 -0.00172 1.12293 A49 0.77260 0.00001 0.00000 0.00063 0.00063 0.77323 A50 0.85169 -0.00002 0.00000 -0.00059 -0.00059 0.85110 A51 0.85959 -0.00001 0.00000 -0.00018 -0.00018 0.85941 A52 2.28729 -0.00001 0.00000 -0.00045 -0.00045 2.28684 A53 0.70833 -0.00001 0.00000 -0.00067 -0.00066 0.70767 A54 0.85378 -0.00001 0.00000 -0.00093 -0.00093 0.85285 A55 1.12403 -0.00002 0.00000 -0.00055 -0.00055 1.12348 A56 1.64023 0.00001 0.00000 -0.00272 -0.00271 1.63751 A57 2.37139 -0.00001 0.00000 0.00222 0.00221 2.37359 A58 1.14070 0.00001 0.00000 0.00326 0.00326 1.14396 A59 0.76096 -0.00002 0.00000 -0.00014 -0.00014 0.76083 A60 2.22120 0.00000 0.00000 0.00161 0.00158 2.22278 A61 1.51804 0.00001 0.00000 0.00294 0.00295 1.52099 A62 1.43703 0.00000 0.00000 -0.00353 -0.00352 1.43351 A63 1.49373 0.00000 0.00000 -0.00274 -0.00273 1.49100 A64 2.14136 -0.00002 0.00000 -0.00126 -0.00128 2.14008 A65 2.07791 -0.00002 0.00000 -0.00072 -0.00072 2.07719 A66 2.07452 0.00002 0.00000 0.00036 0.00036 2.07488 A67 1.98686 -0.00001 0.00000 -0.00041 -0.00041 1.98645 A68 0.93498 0.00000 0.00000 -0.00016 -0.00016 0.93482 A69 1.03820 0.00000 0.00000 -0.00053 -0.00052 1.03767 A70 1.67909 0.00002 0.00000 0.00095 0.00094 1.68003 A71 0.77092 -0.00001 0.00000 -0.00064 -0.00064 0.77028 A72 0.77018 0.00001 0.00000 0.00058 0.00059 0.77077 A73 2.13623 0.00000 0.00000 0.00193 0.00193 2.13816 A74 1.03742 0.00001 0.00000 0.00022 0.00022 1.03764 A75 1.67977 -0.00001 0.00000 -0.00130 -0.00131 1.67847 A76 0.95667 0.00000 0.00000 -0.00003 -0.00003 0.95664 A77 1.86664 -0.00002 0.00000 -0.00016 -0.00017 1.86647 A78 1.51249 0.00001 0.00000 0.00468 0.00468 1.51717 A79 1.86668 0.00003 0.00000 -0.00052 -0.00053 1.86614 A80 1.51513 -0.00001 0.00000 -0.00121 -0.00121 1.51393 A81 2.10257 0.00001 0.00000 0.00049 0.00048 2.10305 A82 2.06277 0.00002 0.00000 0.00024 0.00024 2.06302 A83 2.06312 -0.00002 0.00000 -0.00036 -0.00036 2.06276 A84 0.70734 0.00001 0.00000 0.00187 0.00188 0.70922 A85 1.68460 -0.00001 0.00000 -0.00037 -0.00037 1.68422 A86 0.85188 0.00002 0.00000 0.00034 0.00034 0.85222 A87 0.85912 0.00002 0.00000 0.00049 0.00049 0.85962 A88 2.28842 0.00000 0.00000 0.00063 0.00062 2.28905 A89 0.85343 0.00001 0.00000 0.00128 0.00129 0.85471 A90 0.76085 0.00003 0.00000 0.00002 0.00002 0.76087 A91 2.22294 0.00000 0.00000 -0.00096 -0.00098 2.22196 A92 1.52118 -0.00002 0.00000 -0.00190 -0.00189 1.51929 A93 1.43662 -0.00003 0.00000 0.00144 0.00144 1.43806 A94 1.12287 0.00002 0.00000 0.00174 0.00174 1.12461 A95 1.63817 -0.00003 0.00000 0.00250 0.00250 1.64067 A96 2.37434 0.00000 0.00000 -0.00077 -0.00078 2.37356 A97 1.14542 -0.00001 0.00000 -0.00424 -0.00424 1.14118 A98 1.49318 -0.00001 0.00000 0.00193 0.00193 1.49512 A99 2.14238 0.00000 0.00000 -0.00010 -0.00011 2.14227 A100 2.07647 0.00003 0.00000 0.00007 0.00007 2.07654 A101 2.07388 0.00000 0.00000 0.00065 0.00065 2.07454 A102 1.98630 -0.00001 0.00000 0.00019 0.00019 1.98649 A103 0.77339 0.00000 0.00000 -0.00043 -0.00043 0.77296 D1 -3.10187 -0.00003 0.00000 -0.00242 -0.00242 -3.10429 D2 -0.31379 -0.00003 0.00000 -0.00356 -0.00356 -0.31736 D3 -2.33826 -0.00002 0.00000 -0.00368 -0.00368 -2.34194 D4 -1.48739 0.00002 0.00000 0.00027 0.00026 -1.48713 D5 -1.98188 -0.00003 0.00000 -0.00518 -0.00518 -1.98706 D6 0.62729 -0.00002 0.00000 -0.00392 -0.00392 0.62337 D7 -2.86782 -0.00002 0.00000 -0.00506 -0.00506 -2.87288 D8 1.39090 -0.00001 0.00000 -0.00518 -0.00518 1.38572 D9 2.24177 0.00003 0.00000 -0.00123 -0.00123 2.24053 D10 1.74728 -0.00002 0.00000 -0.00668 -0.00668 1.74060 D11 -0.49129 0.00000 0.00000 -0.00237 -0.00238 -0.49367 D12 2.29679 0.00000 0.00000 -0.00351 -0.00352 2.29327 D13 0.27232 0.00001 0.00000 -0.00363 -0.00363 0.26869 D14 1.12319 0.00005 0.00000 0.00032 0.00031 1.12350 D15 0.62870 0.00000 0.00000 -0.00513 -0.00514 0.62357 D16 -1.17181 -0.00003 0.00000 -0.00688 -0.00687 -1.17868 D17 1.61627 -0.00003 0.00000 -0.00802 -0.00801 1.60825 D18 -0.40820 -0.00002 0.00000 -0.00814 -0.00813 -0.41633 D19 0.44267 0.00002 0.00000 -0.00419 -0.00419 0.43848 D20 -0.05182 -0.00003 0.00000 -0.00963 -0.00963 -0.06145 D21 2.55063 -0.00003 0.00000 0.00097 0.00097 2.55160 D22 3.00983 -0.00003 0.00000 0.00028 0.00028 3.01010 D23 2.15379 -0.00003 0.00000 0.00616 0.00617 2.15996 D24 3.10156 -0.00001 0.00000 -0.00586 -0.00586 3.09570 D25 -2.72242 -0.00001 0.00000 -0.00655 -0.00655 -2.72897 D26 2.70472 -0.00002 0.00000 -0.00066 -0.00066 2.70406 D27 -1.90291 0.00003 0.00000 -0.00601 -0.00600 -1.90892 D28 -2.59037 0.00001 0.00000 -0.00032 -0.00032 -2.59069 D29 0.25570 0.00000 0.00000 0.00076 0.00076 0.25646 D30 2.70624 0.00000 0.00000 0.00226 0.00226 2.70850 D31 -1.83905 -0.00001 0.00000 0.00085 0.00086 -1.83819 D32 2.06802 0.00001 0.00000 -0.00491 -0.00490 2.06312 D33 2.67215 0.00001 0.00000 -0.00506 -0.00507 2.66709 D34 3.10357 -0.00001 0.00000 -0.00177 -0.00178 3.10179 D35 -0.62256 -0.00002 0.00000 -0.00293 -0.00293 -0.62549 D36 1.17724 -0.00002 0.00000 -0.00575 -0.00576 1.17148 D37 0.49176 0.00000 0.00000 0.00096 0.00096 0.49273 D38 0.31543 -0.00001 0.00000 -0.00052 -0.00052 0.31491 D39 2.87249 -0.00002 0.00000 -0.00168 -0.00167 2.87081 D40 -1.61089 -0.00002 0.00000 -0.00450 -0.00450 -1.61539 D41 -2.29637 0.00000 0.00000 0.00222 0.00222 -2.29415 D42 2.34204 -0.00001 0.00000 -0.00444 -0.00445 2.33760 D43 -1.38409 -0.00002 0.00000 -0.00560 -0.00560 -1.38969 D44 0.41572 -0.00002 0.00000 -0.00842 -0.00843 0.40729 D45 -0.26976 0.00000 0.00000 -0.00171 -0.00171 -0.27147 D46 1.98686 -0.00002 0.00000 -0.00568 -0.00568 1.98118 D47 -1.73927 -0.00003 0.00000 -0.00683 -0.00683 -1.74610 D48 0.06054 -0.00003 0.00000 -0.00966 -0.00966 0.05088 D49 -0.62494 -0.00001 0.00000 -0.00294 -0.00294 -0.62788 D50 -2.70414 0.00000 0.00000 -0.00193 -0.00193 -2.70607 D51 -1.67568 -0.00002 0.00000 -0.00175 -0.00175 -1.67744 D52 -2.15967 0.00000 0.00000 0.00761 0.00761 -2.15207 D53 -3.09618 -0.00001 0.00000 -0.00684 -0.00684 -3.10301 D54 -2.06772 -0.00003 0.00000 -0.00666 -0.00666 -2.07438 D55 -2.55170 -0.00001 0.00000 0.00270 0.00269 -2.54901 D56 2.72818 -0.00002 0.00000 -0.00710 -0.00710 2.72109 D57 -2.52654 -0.00004 0.00000 -0.00692 -0.00692 -2.53347 D58 -3.01053 -0.00002 0.00000 0.00244 0.00243 -3.00809 D59 2.41924 0.00000 0.00000 0.00067 0.00067 2.41991 D60 -2.42005 0.00000 0.00000 0.00067 0.00067 -2.41938 D61 3.13857 0.00001 0.00000 0.00693 0.00693 -3.13769 D62 -3.14007 0.00003 0.00000 -0.00478 -0.00478 3.13834 D63 -1.69617 0.00003 0.00000 -0.00477 -0.00477 -1.70095 D64 -2.42075 0.00004 0.00000 0.00149 0.00149 -2.41926 D65 1.70053 0.00002 0.00000 -0.00634 -0.00634 1.69419 D66 -3.13876 0.00002 0.00000 -0.00633 -0.00633 3.13810 D67 2.41986 0.00003 0.00000 -0.00007 -0.00007 2.41979 D68 2.70534 0.00000 0.00000 -0.00190 -0.00190 2.70344 D69 1.67690 -0.00002 0.00000 -0.00152 -0.00152 1.67538 D70 2.15317 0.00000 0.00000 0.00535 0.00535 2.15852 D71 3.10178 -0.00001 0.00000 -0.00640 -0.00640 3.09538 D72 2.07334 -0.00003 0.00000 -0.00601 -0.00601 2.06733 D73 2.54961 -0.00001 0.00000 0.00085 0.00086 2.55046 D74 -2.72210 -0.00001 0.00000 -0.00712 -0.00712 -2.72923 D75 2.53264 -0.00003 0.00000 -0.00674 -0.00674 2.52590 D76 3.00891 -0.00001 0.00000 0.00013 0.00013 3.00904 D77 1.90829 0.00002 0.00000 -0.00654 -0.00655 1.90175 D78 -2.55104 -0.00001 0.00000 0.00301 0.00301 -2.54803 D79 -3.00993 -0.00002 0.00000 0.00259 0.00258 -3.00735 D80 -2.15846 -0.00003 0.00000 0.00728 0.00728 -2.15118 D81 -3.09579 -0.00001 0.00000 -0.00721 -0.00720 -3.10299 D82 2.72851 -0.00002 0.00000 -0.00764 -0.00763 2.72087 D83 -2.70320 -0.00003 0.00000 -0.00294 -0.00294 -2.70614 D84 -2.06755 0.00000 0.00000 -0.00694 -0.00694 -2.07449 D85 -2.52644 -0.00001 0.00000 -0.00736 -0.00737 -2.53381 D86 -1.67497 -0.00002 0.00000 -0.00267 -0.00267 -1.67764 D87 -0.25580 0.00000 0.00000 -0.00066 -0.00066 -0.25646 D88 -2.70816 0.00000 0.00000 0.00483 0.00483 -2.70332 D89 1.83998 -0.00001 0.00000 0.00051 0.00050 1.84047 D90 -2.06306 0.00002 0.00000 -0.00609 -0.00610 -2.06916 D91 -2.66680 0.00001 0.00000 -0.00707 -0.00707 -2.67387 D92 -1.80086 0.00000 0.00000 -0.00620 -0.00621 -1.80706 D93 2.03264 -0.00002 0.00000 -0.00636 -0.00636 2.02627 D94 -2.06361 -0.00002 0.00000 -0.00523 -0.00523 -2.06884 D95 -2.66767 -0.00001 0.00000 -0.00574 -0.00574 -2.67341 D96 -1.80135 -0.00002 0.00000 -0.00562 -0.00563 -1.80698 D97 -0.25691 -0.00001 0.00000 0.00095 0.00095 -0.25596 D98 -2.70791 0.00000 0.00000 0.00398 0.00399 -2.70392 D99 1.83798 0.00000 0.00000 0.00208 0.00207 1.84005 D100 2.06863 -0.00001 0.00000 -0.00587 -0.00587 2.06277 D101 2.67326 0.00000 0.00000 -0.00659 -0.00658 2.66668 D102 1.80628 -0.00002 0.00000 -0.00547 -0.00547 1.80081 D103 0.25690 -0.00002 0.00000 -0.00082 -0.00082 0.25608 D104 2.70555 -0.00001 0.00000 0.00253 0.00253 2.70808 D105 -1.83742 -0.00003 0.00000 -0.00111 -0.00111 -1.83853 D106 -2.03214 -0.00001 0.00000 0.00614 0.00614 -2.02600 D107 -0.90389 0.00000 0.00000 0.00404 0.00404 -0.89985 D108 -0.26834 0.00001 0.00000 -0.00372 -0.00371 -0.27205 D109 -0.62359 0.00001 0.00000 -0.00505 -0.00505 -0.62863 D110 0.49421 0.00000 0.00000 -0.00234 -0.00233 0.49187 D111 -2.29192 0.00000 0.00000 -0.00340 -0.00340 -2.29531 D112 0.41605 0.00001 0.00000 -0.00947 -0.00948 0.40657 D113 0.06080 0.00000 0.00000 -0.01081 -0.01082 0.04999 D114 1.17860 0.00000 0.00000 -0.00809 -0.00810 1.17050 D115 -1.60753 -0.00001 0.00000 -0.00916 -0.00917 -1.61669 D116 2.34111 0.00000 0.00000 -0.00429 -0.00430 2.33681 D117 1.98586 -0.00001 0.00000 -0.00563 -0.00563 1.98023 D118 3.10365 -0.00001 0.00000 -0.00291 -0.00292 3.10074 D119 0.31753 -0.00001 0.00000 -0.00398 -0.00398 0.31355 D120 -1.38475 -0.00001 0.00000 -0.00584 -0.00585 -1.39059 D121 -1.74000 -0.00001 0.00000 -0.00718 -0.00718 -1.74718 D122 -0.62220 -0.00002 0.00000 -0.00446 -0.00447 -0.62667 D123 2.87486 -0.00002 0.00000 -0.00553 -0.00553 2.86933 D124 -0.40928 0.00002 0.00000 -0.00723 -0.00723 -0.41651 D125 0.27083 0.00001 0.00000 -0.00166 -0.00167 0.26916 D126 -2.33922 0.00002 0.00000 -0.00354 -0.00354 -2.34276 D127 1.39164 -0.00002 0.00000 -0.00525 -0.00525 1.38639 D128 -0.05299 0.00002 0.00000 -0.00875 -0.00875 -0.06174 D129 0.62712 0.00001 0.00000 -0.00318 -0.00319 0.62393 D130 -1.98292 0.00002 0.00000 -0.00506 -0.00506 -1.98799 D131 1.74793 -0.00002 0.00000 -0.00677 -0.00677 1.74116 D132 -1.17377 0.00001 0.00000 -0.00459 -0.00459 -1.17835 D133 -0.49365 0.00000 0.00000 0.00098 0.00098 -0.49268 D134 -3.10370 0.00000 0.00000 -0.00090 -0.00090 -3.10460 D135 0.62715 -0.00003 0.00000 -0.00261 -0.00261 0.62454 D136 1.61229 0.00002 0.00000 -0.00340 -0.00340 1.60888 D137 2.29240 0.00001 0.00000 0.00216 0.00216 2.29456 D138 -0.31764 0.00001 0.00000 0.00028 0.00029 -0.31736 D139 -2.86998 -0.00002 0.00000 -0.00142 -0.00142 -2.87140 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011230 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-1.988657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219942 1.777988 -3.060129 2 6 0 -0.233559 0.691278 -2.194463 3 6 0 -0.542918 -0.579325 -2.662961 4 1 0 0.056630 2.745488 -2.679411 5 1 0 0.304804 0.773937 -1.266606 6 1 0 -0.509994 -1.409137 -1.978738 7 1 0 -1.282584 -0.682503 -3.435201 8 1 0 -0.939291 1.815132 -3.857234 9 6 0 1.055849 -0.993899 -3.827477 10 6 0 1.071806 0.095131 -4.690384 11 6 0 1.382162 1.364257 -4.218216 12 1 0 0.775277 -1.959364 -4.210740 13 1 0 0.534824 0.015762 -5.619126 14 1 0 1.353701 2.195698 -4.900615 15 1 0 2.120368 1.463345 -3.444384 16 1 0 1.775978 -1.035760 -3.031475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389424 0.000000 3 C 2.412256 1.389110 0.000000 4 H 1.075869 2.130531 3.378478 0.000000 5 H 2.121367 1.075912 2.121264 2.438160 0.000000 6 H 3.378061 2.129483 1.076027 4.251225 2.436563 7 H 2.706271 2.127712 1.074292 3.757105 3.056767 8 H 1.074347 2.127419 2.704963 1.801302 3.056667 9 C 3.146398 2.677523 2.020898 4.037265 3.201153 10 C 2.675510 2.879061 2.678184 3.478360 3.573700 11 C 2.019672 2.675636 3.146786 2.456166 3.197058 12 H 4.035116 3.479803 2.457187 4.999705 4.044775 13 H 3.197433 3.574220 3.202275 4.040049 4.424045 14 H 2.457280 3.479359 4.037947 2.630287 4.040745 15 H 2.392425 2.774773 3.446189 2.547172 2.917923 16 H 3.449883 2.778757 2.391948 4.168686 2.924743 6 7 8 9 10 6 H 0.000000 7 H 1.801715 0.000000 8 H 3.756189 2.556197 0.000000 9 C 2.458073 2.391468 3.445595 0.000000 10 C 3.481083 2.779092 2.774357 1.389550 0.000000 11 C 4.035743 3.450102 2.392225 2.412479 1.389224 12 H 2.633725 2.542956 4.160713 1.075980 2.130478 13 H 4.046530 2.925760 2.918049 2.121529 1.075738 14 H 5.000556 4.169110 2.547801 3.378442 2.129800 15 H 4.161499 4.023037 3.107364 2.705182 2.126971 16 H 2.544274 3.105251 4.022704 1.074224 2.127617 11 12 13 14 15 11 C 0.000000 12 H 3.378582 0.000000 13 H 2.121077 2.437722 0.000000 14 H 1.076000 4.251475 2.436994 0.000000 15 H 1.074049 3.756529 3.055969 1.801312 0.000000 16 H 2.706201 1.801420 3.056485 3.756904 2.556292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971137 -1.209890 0.258474 2 6 0 -1.412407 -0.006444 -0.277713 3 6 0 -0.982940 1.202335 0.255241 4 1 0 -1.291153 -2.131886 -0.194304 5 1 0 -1.803865 -0.009793 -1.279879 6 1 0 -1.310878 2.119286 -0.202461 7 1 0 -0.829442 1.277224 1.315870 8 1 0 -0.815334 -1.278932 1.319219 9 6 0 0.972446 1.210558 -0.255077 10 6 0 1.412577 0.004975 0.277560 11 6 0 0.981238 -1.201902 -0.258480 12 1 0 1.291515 2.130683 0.202417 13 1 0 1.804874 0.004782 1.279216 14 1 0 1.310199 -2.120745 0.194608 15 1 0 0.826480 -1.272344 -1.318984 16 1 0 0.818940 1.283935 -1.315741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906482 4.0339453 2.4717433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608725888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321185 A.U. after 10 cycles Convg = 0.7412D-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 0.000090743 -0.000038063 -0.000173057 2 6 -0.000028720 0.000071141 -0.000060561 3 6 -0.000079125 -0.000002587 0.000079458 4 1 0.000030615 0.000058390 0.000087993 5 1 -0.000056249 -0.000009120 -0.000026576 6 1 0.000000275 -0.000057212 -0.000096410 7 1 0.000000401 0.000068305 0.000077761 8 1 0.000019245 0.000002517 0.000083645 9 6 0.000128051 0.000234186 -0.000219169 10 6 -0.000025207 -0.000538991 0.000267457 11 6 -0.000099469 0.000111603 -0.000099068 12 1 0.000032238 -0.000001298 -0.000035552 13 1 -0.000057976 -0.000021677 -0.000054971 14 1 -0.000046245 0.000049869 0.000044049 15 1 0.000087726 0.000042096 0.000116988 16 1 0.000003696 0.000030840 0.000008013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538991 RMS 0.000117481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189744 RMS 0.000023608 Search for a saddle point. Step number 28 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 13 14 15 16 17 19 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03168 0.00124 0.00322 0.00495 0.00653 Eigenvalues --- 0.00751 0.00842 0.01041 0.01087 0.01187 Eigenvalues --- 0.01210 0.01299 0.01353 0.01512 0.01540 Eigenvalues --- 0.01645 0.01758 0.01977 0.02033 0.02736 Eigenvalues --- 0.03261 0.03481 0.03766 0.04263 0.04707 Eigenvalues --- 0.04862 0.05303 0.05955 0.12567 0.17265 Eigenvalues --- 0.18105 0.18336 0.22314 0.23244 0.23717 Eigenvalues --- 0.24969 0.25548 0.27523 0.29125 0.30380 Eigenvalues --- 0.30954 0.31844 Eigenvectors required to have negative eigenvalues: R5 R17 R7 R22 R25 1 -0.29241 0.28968 -0.20930 -0.20762 0.17780 R19 R30 R8 R29 R33 1 0.17040 -0.14306 -0.13902 -0.13473 0.13370 RFO step: Lambda0=6.041688422D-07 Lambda=-3.31925083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143615 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 0.00000 0.00000 -0.00037 -0.00037 2.62526 R2 2.03310 0.00007 0.00000 0.00023 0.00023 2.03333 R3 2.03022 -0.00005 0.00000 -0.00012 -0.00012 2.03010 R4 5.05598 0.00002 0.00000 0.00264 0.00264 5.05862 R5 3.81663 -0.00003 0.00000 0.00177 0.00177 3.81840 R6 6.04227 0.00004 0.00000 0.00443 0.00443 6.04670 R7 4.64359 -0.00003 0.00000 -0.00038 -0.00038 4.64321 R8 2.62504 0.00002 0.00000 0.00043 0.00044 2.62547 R9 2.03318 -0.00003 0.00000 -0.00010 -0.00010 2.03308 R10 5.05979 0.00001 0.00000 -0.00154 -0.00154 5.05825 R11 5.44064 -0.00002 0.00000 -0.00013 -0.00013 5.44051 R12 5.05622 -0.00002 0.00000 0.00234 0.00234 5.05856 R13 5.24356 0.00002 0.00000 0.00393 0.00393 5.24749 R14 5.25109 0.00000 0.00000 -0.00355 -0.00355 5.24754 R15 2.03340 -0.00003 0.00000 -0.00007 -0.00007 2.03332 R16 2.03012 -0.00005 0.00000 -0.00013 -0.00012 2.02999 R17 3.81894 0.00004 0.00000 -0.00105 -0.00105 3.81789 R18 5.06103 -0.00006 0.00000 -0.00289 -0.00289 5.05814 R19 4.64341 0.00003 0.00000 -0.00021 -0.00021 4.64320 R20 6.05142 -0.00003 0.00000 -0.00548 -0.00549 6.04594 R21 4.52013 0.00002 0.00000 0.00065 0.00065 4.52077 R22 4.64148 0.00001 0.00000 0.00192 0.00192 4.64340 R23 6.04930 0.00001 0.00000 -0.00365 -0.00365 6.04565 R24 6.04156 -0.00003 0.00000 0.00471 0.00471 6.04628 R25 4.64509 0.00002 0.00000 -0.00158 -0.00158 4.64351 R26 4.51922 0.00003 0.00000 0.00197 0.00197 4.52119 R27 5.25172 -0.00004 0.00000 -0.00402 -0.00402 5.24771 R28 5.24277 0.00003 0.00000 0.00520 0.00519 5.24797 R29 4.52065 -0.00003 0.00000 0.00022 0.00022 4.52087 R30 2.62587 -0.00019 0.00000 -0.00052 -0.00052 2.62535 R31 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R32 2.02999 0.00000 0.00000 0.00004 0.00004 2.03003 R33 2.62525 0.00010 0.00000 0.00007 0.00008 2.62533 R34 2.03285 0.00006 0.00000 0.00030 0.00030 2.03315 R35 2.03334 0.00002 0.00000 -0.00002 -0.00002 2.03332 R36 2.02966 0.00009 0.00000 0.00046 0.00046 2.03012 A1 2.07761 0.00000 0.00000 -0.00055 -0.00055 2.07706 A2 2.07458 -0.00002 0.00000 0.00027 0.00027 2.07484 A3 1.64074 -0.00001 0.00000 -0.00188 -0.00188 1.63886 A4 2.22167 0.00001 0.00000 0.00063 0.00062 2.22229 A5 1.98623 0.00001 0.00000 0.00034 0.00034 1.98657 A6 2.28781 0.00002 0.00000 -0.00035 -0.00035 2.28746 A7 2.37194 0.00002 0.00000 0.00118 0.00117 2.37311 A8 1.51832 -0.00001 0.00000 0.00147 0.00147 1.51979 A9 1.14099 0.00000 0.00000 0.00170 0.00170 1.14269 A10 1.43761 0.00002 0.00000 -0.00216 -0.00215 1.43545 A11 0.85178 0.00003 0.00000 -0.00009 -0.00009 0.85168 A12 0.70893 0.00002 0.00000 -0.00075 -0.00075 0.70818 A13 0.85407 0.00003 0.00000 -0.00043 -0.00043 0.85364 A14 2.10303 0.00000 0.00000 0.00006 0.00005 2.10308 A15 2.06271 0.00000 0.00000 0.00018 0.00018 2.06289 A16 1.67855 -0.00002 0.00000 0.00101 0.00101 1.67956 A17 1.03957 0.00000 0.00000 -0.00155 -0.00155 1.03802 A18 1.86643 -0.00002 0.00000 0.00012 0.00012 1.86655 A19 2.06299 0.00000 0.00000 -0.00021 -0.00021 2.06278 A20 1.68047 0.00001 0.00000 -0.00110 -0.00111 1.67936 A21 1.86660 0.00002 0.00000 -0.00005 -0.00005 1.86655 A22 2.13727 0.00000 0.00000 0.00014 0.00014 2.13741 A23 1.51337 -0.00002 0.00000 0.00171 0.00171 1.51509 A24 1.51642 0.00001 0.00000 -0.00152 -0.00152 1.51491 A25 0.93502 -0.00001 0.00000 -0.00009 -0.00009 0.93493 A26 1.03777 0.00001 0.00000 0.00003 0.00003 1.03780 A27 0.77054 0.00003 0.00000 -0.00005 -0.00005 0.77049 A28 0.77028 -0.00003 0.00000 0.00014 0.00014 0.77042 A29 1.03769 -0.00001 0.00000 0.00000 0.00000 1.03769 A30 0.95667 0.00000 0.00000 0.00009 0.00009 0.95676 A31 2.07615 0.00002 0.00000 0.00083 0.00083 2.07698 A32 2.07558 -0.00002 0.00000 -0.00106 -0.00106 2.07452 A33 2.22269 -0.00002 0.00000 -0.00042 -0.00042 2.22226 A34 1.63726 0.00001 0.00000 0.00186 0.00186 1.63912 A35 1.98678 0.00000 0.00000 -0.00027 -0.00027 1.98651 A36 2.28780 -0.00004 0.00000 0.00008 0.00008 2.28788 A37 1.52178 0.00000 0.00000 -0.00183 -0.00182 1.51996 A38 2.37463 -0.00004 0.00000 -0.00129 -0.00130 2.37333 A39 1.49186 0.00000 0.00000 0.00135 0.00135 1.49321 A40 1.43299 0.00002 0.00000 0.00315 0.00315 1.43614 A41 1.14393 0.00000 0.00000 -0.00118 -0.00118 1.14275 A42 2.13935 0.00001 0.00000 0.00196 0.00196 2.14130 A43 0.70736 -0.00002 0.00000 0.00094 0.00094 0.70830 A44 0.85151 -0.00004 0.00000 0.00020 0.00020 0.85171 A45 0.85915 -0.00003 0.00000 0.00018 0.00018 0.85934 A46 0.85308 -0.00003 0.00000 0.00063 0.00064 0.85371 A47 0.76078 0.00000 0.00000 -0.00003 -0.00003 0.76075 A48 1.12293 -0.00001 0.00000 0.00081 0.00082 1.12375 A49 0.77323 -0.00001 0.00000 -0.00008 -0.00008 0.77315 A50 0.85110 0.00000 0.00000 0.00058 0.00059 0.85168 A51 0.85941 -0.00002 0.00000 -0.00017 -0.00017 0.85924 A52 2.28684 0.00000 0.00000 0.00088 0.00087 2.28772 A53 0.70767 0.00000 0.00000 0.00073 0.00073 0.70839 A54 0.85285 0.00000 0.00000 0.00094 0.00094 0.85378 A55 1.12348 -0.00002 0.00000 0.00025 0.00025 1.12373 A56 1.63751 0.00001 0.00000 0.00153 0.00153 1.63904 A57 2.37359 0.00000 0.00000 -0.00033 -0.00034 2.37326 A58 1.14396 0.00000 0.00000 -0.00139 -0.00139 1.14257 A59 0.76083 -0.00002 0.00000 -0.00012 -0.00012 0.76071 A60 2.22278 0.00001 0.00000 -0.00057 -0.00058 2.22221 A61 1.52099 0.00000 0.00000 -0.00118 -0.00118 1.51981 A62 1.43351 0.00000 0.00000 0.00234 0.00235 1.43585 A63 1.49100 0.00001 0.00000 0.00216 0.00216 1.49316 A64 2.14008 -0.00003 0.00000 0.00090 0.00090 2.14098 A65 2.07719 -0.00001 0.00000 -0.00013 -0.00013 2.07706 A66 2.07488 0.00002 0.00000 -0.00009 -0.00009 2.07479 A67 1.98645 0.00000 0.00000 -0.00003 -0.00003 1.98641 A68 0.93482 0.00001 0.00000 0.00005 0.00005 0.93488 A69 1.03767 -0.00001 0.00000 -0.00020 -0.00020 1.03747 A70 1.68003 0.00002 0.00000 -0.00064 -0.00064 1.67939 A71 0.77028 -0.00001 0.00000 0.00009 0.00009 0.77037 A72 0.77077 -0.00001 0.00000 -0.00037 -0.00036 0.77040 A73 2.13816 -0.00001 0.00000 -0.00043 -0.00043 2.13773 A74 1.03764 -0.00001 0.00000 -0.00005 -0.00005 1.03759 A75 1.67847 0.00000 0.00000 0.00110 0.00110 1.67956 A76 0.95664 -0.00001 0.00000 -0.00027 -0.00027 0.95637 A77 1.86647 -0.00002 0.00000 -0.00013 -0.00014 1.86633 A78 1.51717 0.00000 0.00000 -0.00203 -0.00203 1.51514 A79 1.86614 0.00001 0.00000 0.00024 0.00024 1.86638 A80 1.51393 0.00000 0.00000 0.00140 0.00140 1.51533 A81 2.10305 0.00002 0.00000 0.00026 0.00026 2.10331 A82 2.06302 0.00001 0.00000 -0.00030 -0.00030 2.06271 A83 2.06276 -0.00003 0.00000 0.00002 0.00002 2.06278 A84 0.70922 0.00000 0.00000 -0.00095 -0.00095 0.70827 A85 1.68422 0.00000 0.00000 -0.00147 -0.00147 1.68276 A86 0.85222 0.00001 0.00000 -0.00059 -0.00059 0.85164 A87 0.85962 -0.00001 0.00000 -0.00033 -0.00033 0.85929 A88 2.28905 -0.00001 0.00000 -0.00170 -0.00171 2.28734 A89 0.85471 0.00001 0.00000 -0.00102 -0.00102 0.85369 A90 0.76087 0.00001 0.00000 -0.00009 -0.00009 0.76078 A91 2.22196 0.00001 0.00000 0.00032 0.00031 2.22227 A92 1.51929 -0.00002 0.00000 0.00041 0.00041 1.51970 A93 1.43806 -0.00001 0.00000 -0.00294 -0.00294 1.43513 A94 1.12461 -0.00001 0.00000 -0.00089 -0.00089 1.12373 A95 1.64067 -0.00003 0.00000 -0.00187 -0.00187 1.63880 A96 2.37356 -0.00001 0.00000 -0.00048 -0.00048 2.37307 A97 1.14118 0.00000 0.00000 0.00125 0.00125 1.14243 A98 1.49512 0.00001 0.00000 -0.00250 -0.00250 1.49262 A99 2.14227 -0.00001 0.00000 -0.00178 -0.00178 2.14049 A100 2.07654 0.00003 0.00000 0.00063 0.00063 2.07716 A101 2.07454 -0.00001 0.00000 0.00048 0.00048 2.07502 A102 1.98649 -0.00001 0.00000 0.00002 0.00002 1.98650 A103 0.77296 0.00000 0.00000 0.00010 0.00010 0.77306 D1 -3.10429 -0.00001 0.00000 0.00178 0.00178 -3.10251 D2 -0.31736 -0.00001 0.00000 0.00182 0.00182 -0.31554 D3 -2.34194 -0.00001 0.00000 0.00268 0.00268 -2.33926 D4 -1.48713 0.00002 0.00000 0.00082 0.00081 -1.48631 D5 -1.98706 -0.00001 0.00000 0.00349 0.00349 -1.98357 D6 0.62337 0.00001 0.00000 0.00157 0.00157 0.62494 D7 -2.87288 0.00001 0.00000 0.00161 0.00161 -2.87128 D8 1.38572 0.00001 0.00000 0.00247 0.00247 1.38819 D9 2.24053 0.00003 0.00000 0.00061 0.00060 2.24114 D10 1.74060 0.00000 0.00000 0.00328 0.00328 1.74388 D11 -0.49367 0.00001 0.00000 0.00074 0.00074 -0.49292 D12 2.29327 0.00001 0.00000 0.00078 0.00078 2.29405 D13 0.26869 0.00001 0.00000 0.00164 0.00164 0.27033 D14 1.12350 0.00004 0.00000 -0.00022 -0.00022 1.12328 D15 0.62357 0.00001 0.00000 0.00246 0.00245 0.62602 D16 -1.17868 -0.00001 0.00000 0.00401 0.00401 -1.17467 D17 1.60825 -0.00001 0.00000 0.00405 0.00405 1.61230 D18 -0.41633 -0.00001 0.00000 0.00491 0.00491 -0.41142 D19 0.43848 0.00002 0.00000 0.00305 0.00305 0.44153 D20 -0.06145 -0.00001 0.00000 0.00572 0.00572 -0.05573 D21 2.55160 -0.00001 0.00000 -0.00180 -0.00180 2.54980 D22 3.01010 -0.00001 0.00000 -0.00137 -0.00136 3.00874 D23 2.15996 -0.00002 0.00000 -0.00457 -0.00457 2.15539 D24 3.09570 0.00001 0.00000 0.00398 0.00398 3.09968 D25 -2.72897 0.00000 0.00000 0.00441 0.00442 -2.72456 D26 2.70406 0.00000 0.00000 0.00121 0.00121 2.70527 D27 -1.90892 0.00002 0.00000 0.00384 0.00384 -1.90508 D28 -2.59069 0.00001 0.00000 -0.00032 -0.00032 -2.59101 D29 0.25646 0.00000 0.00000 -0.00012 -0.00011 0.25635 D30 2.70850 0.00000 0.00000 -0.00282 -0.00282 2.70568 D31 -1.83819 0.00002 0.00000 -0.00102 -0.00102 -1.83921 D32 2.06312 0.00002 0.00000 0.00312 0.00312 2.06624 D33 2.66709 0.00001 0.00000 0.00356 0.00356 2.67065 D34 3.10179 -0.00002 0.00000 0.00137 0.00137 3.10316 D35 -0.62549 -0.00001 0.00000 0.00036 0.00036 -0.62513 D36 1.17148 -0.00002 0.00000 0.00369 0.00369 1.17517 D37 0.49273 0.00000 0.00000 0.00028 0.00028 0.49300 D38 0.31491 -0.00002 0.00000 0.00126 0.00126 0.31617 D39 2.87081 -0.00002 0.00000 0.00025 0.00025 2.87106 D40 -1.61539 -0.00002 0.00000 0.00357 0.00357 -1.61182 D41 -2.29415 0.00000 0.00000 0.00016 0.00016 -2.29399 D42 2.33760 -0.00002 0.00000 0.00237 0.00236 2.33996 D43 -1.38969 -0.00001 0.00000 0.00135 0.00135 -1.38833 D44 0.40729 -0.00002 0.00000 0.00468 0.00468 0.41197 D45 -0.27147 0.00000 0.00000 0.00127 0.00127 -0.27020 D46 1.98118 -0.00003 0.00000 0.00319 0.00319 1.98437 D47 -1.74610 -0.00003 0.00000 0.00218 0.00218 -1.74392 D48 0.05088 -0.00003 0.00000 0.00551 0.00551 0.05639 D49 -0.62788 -0.00001 0.00000 0.00209 0.00210 -0.62578 D50 -2.70607 0.00001 0.00000 0.00135 0.00135 -2.70472 D51 -1.67744 -0.00001 0.00000 0.00099 0.00099 -1.67645 D52 -2.15207 0.00000 0.00000 -0.00349 -0.00349 -2.15556 D53 -3.10301 0.00000 0.00000 0.00403 0.00403 -3.09898 D54 -2.07438 -0.00002 0.00000 0.00367 0.00367 -2.07071 D55 -2.54901 -0.00001 0.00000 -0.00081 -0.00081 -2.54982 D56 2.72109 -0.00002 0.00000 0.00428 0.00428 2.72537 D57 -2.53347 -0.00004 0.00000 0.00392 0.00392 -2.52954 D58 -3.00809 -0.00003 0.00000 -0.00056 -0.00056 -3.00866 D59 2.41991 -0.00001 0.00000 -0.00020 -0.00020 2.41970 D60 -2.41938 -0.00001 0.00000 -0.00041 -0.00041 -2.41978 D61 -3.13769 0.00000 0.00000 -0.00422 -0.00422 3.14128 D62 3.13834 0.00002 0.00000 0.00378 0.00378 -3.14107 D63 -1.70095 0.00002 0.00000 0.00357 0.00357 -1.69737 D64 -2.41926 0.00003 0.00000 -0.00024 -0.00024 -2.41950 D65 1.69419 0.00003 0.00000 0.00371 0.00371 1.69790 D66 3.13810 0.00002 0.00000 0.00350 0.00350 -3.14159 D67 2.41979 0.00003 0.00000 -0.00032 -0.00032 2.41947 D68 2.70344 0.00000 0.00000 0.00154 0.00154 2.70498 D69 1.67538 -0.00001 0.00000 0.00122 0.00122 1.67661 D70 2.15852 0.00000 0.00000 -0.00335 -0.00334 2.15518 D71 3.09538 0.00000 0.00000 0.00412 0.00412 3.09950 D72 2.06733 -0.00001 0.00000 0.00380 0.00380 2.07113 D73 2.55046 0.00000 0.00000 -0.00076 -0.00076 2.54970 D74 -2.72923 0.00000 0.00000 0.00441 0.00441 -2.72482 D75 2.52590 -0.00001 0.00000 0.00409 0.00409 2.52999 D76 3.00904 0.00000 0.00000 -0.00047 -0.00047 3.00857 D77 1.90175 0.00003 0.00000 0.00380 0.00380 1.90555 D78 -2.54803 -0.00002 0.00000 -0.00194 -0.00194 -2.54997 D79 -3.00735 -0.00001 0.00000 -0.00150 -0.00150 -3.00885 D80 -2.15118 -0.00005 0.00000 -0.00466 -0.00467 -2.15585 D81 -3.10299 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-0.00076 -0.00076 1.83929 D100 2.06277 0.00000 0.00000 0.00331 0.00331 2.06608 D101 2.66668 0.00001 0.00000 0.00374 0.00374 2.67042 D102 1.80081 -0.00001 0.00000 0.00332 0.00332 1.80413 D103 0.25608 -0.00002 0.00000 0.00005 0.00005 0.25613 D104 2.70808 -0.00001 0.00000 -0.00255 -0.00255 2.70553 D105 -1.83853 -0.00002 0.00000 -0.00117 -0.00117 -1.83970 D106 -2.02600 -0.00003 0.00000 -0.00366 -0.00366 -2.02966 D107 -0.89985 0.00000 0.00000 -0.00326 -0.00326 -0.90311 D108 -0.27205 0.00001 0.00000 0.00162 0.00162 -0.27043 D109 -0.62863 0.00002 0.00000 0.00255 0.00255 -0.62608 D110 0.49187 0.00000 0.00000 0.00079 0.00079 0.49267 D111 -2.29531 0.00001 0.00000 0.00086 0.00086 -2.29445 D112 0.40657 0.00002 0.00000 0.00525 0.00525 0.41182 D113 0.04999 0.00003 0.00000 0.00617 0.00617 0.05616 D114 1.17050 0.00001 0.00000 0.00442 0.00442 1.17491 D115 -1.61669 0.00002 0.00000 0.00448 0.00448 -1.61221 D116 2.33681 0.00001 0.00000 0.00281 0.00280 2.33961 D117 1.98023 0.00001 0.00000 0.00373 0.00373 1.98396 D118 3.10074 0.00000 0.00000 0.00198 0.00198 3.10271 D119 0.31355 0.00000 0.00000 0.00204 0.00204 0.31559 D120 -1.39059 0.00001 0.00000 0.00233 0.00233 -1.38826 D121 -1.74718 0.00001 0.00000 0.00326 0.00326 -1.74392 D122 -0.62667 0.00000 0.00000 0.00150 0.00150 -0.62517 D123 2.86933 0.00000 0.00000 0.00157 0.00157 2.87090 D124 -0.41651 0.00003 0.00000 0.00530 0.00530 -0.41121 D125 0.26916 0.00001 0.00000 0.00141 0.00141 0.27058 D126 -2.34276 0.00002 0.00000 0.00375 0.00376 -2.33900 D127 1.38639 0.00001 0.00000 0.00168 0.00168 1.38807 D128 -0.06174 0.00004 0.00000 0.00632 0.00632 -0.05543 D129 0.62393 0.00002 0.00000 0.00243 0.00243 0.62636 D130 -1.98799 0.00002 0.00000 0.00477 0.00477 -1.98321 D131 1.74116 0.00001 0.00000 0.00270 0.00270 1.74385 D132 -1.17835 0.00001 0.00000 0.00396 0.00396 -1.17439 D133 -0.49268 0.00000 0.00000 0.00007 0.00007 -0.49260 D134 -3.10460 0.00000 0.00000 0.00242 0.00242 -3.10218 D135 0.62454 -0.00001 0.00000 0.00034 0.00034 0.62489 D136 1.60888 0.00002 0.00000 0.00383 0.00383 1.61272 D137 2.29456 0.00000 0.00000 -0.00006 -0.00006 2.29450 D138 -0.31736 0.00000 0.00000 0.00229 0.00229 -0.31507 D139 -2.87140 -0.00001 0.00000 0.00021 0.00021 -2.87119 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006830 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-1.357553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219039 1.778445 -3.058582 2 6 0 -0.233688 0.690757 -2.194481 3 6 0 -0.543630 -0.579283 -2.664803 4 1 0 0.059645 2.744839 -2.676251 5 1 0 0.304196 0.771702 -1.266257 6 1 0 -0.512974 -1.410307 -1.982009 7 1 0 -1.282869 -0.679885 -3.437699 8 1 0 -0.938795 1.818032 -3.855117 9 6 0 1.056988 -0.993757 -3.825842 10 6 0 1.071774 0.093870 -4.690096 11 6 0 1.381530 1.364021 -4.220176 12 1 0 0.778593 -1.960234 -4.208152 13 1 0 0.534119 0.012576 -5.618469 14 1 0 1.350087 2.195075 -4.902899 15 1 0 2.120450 1.465458 -3.446992 16 1 0 1.776726 -1.033280 -3.029336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075987 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756445 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056473 9 C 3.146751 2.676709 2.020341 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573697 11 C 2.020611 2.676874 3.146722 2.457181 3.199551 12 H 4.036645 3.479560 2.457077 5.000132 4.042682 13 H 3.199775 3.573955 3.199372 4.043147 4.423900 14 H 2.457080 3.479489 4.036372 2.631623 4.042901 15 H 2.392077 2.776853 3.448204 2.545147 2.921589 16 H 3.448149 2.776878 2.392290 4.164999 2.921430 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.457237 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036760 3.448020 2.392342 2.412457 1.389265 12 H 2.631782 2.546079 4.165255 1.075985 2.130157 13 H 4.042875 2.921764 2.922081 2.121229 1.075899 14 H 5.000138 4.164693 2.545386 3.378552 2.130213 15 H 4.165468 4.023079 3.106421 2.705960 2.127506 16 H 2.545932 3.106891 4.023176 1.074247 2.127333 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121258 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705796 1.801422 3.056386 3.756931 2.556614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277879 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976792 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905283 4.0337257 2.4716252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576786665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322442 A.U. after 10 cycles Convg = 0.3695D-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 -0.000050302 -0.000001053 0.000027098 2 6 0.000005859 -0.000000223 -0.000025397 3 6 0.000028398 0.000024416 0.000008921 4 1 -0.000002410 0.000002562 -0.000006434 5 1 -0.000010306 0.000007947 -0.000001957 6 1 0.000013274 -0.000012413 -0.000007337 7 1 0.000002276 -0.000018041 -0.000021437 8 1 0.000021570 -0.000006049 0.000027751 9 6 -0.000041898 -0.000014953 0.000074322 10 6 -0.000001731 0.000081563 -0.000055653 11 6 0.000024725 -0.000039794 0.000017882 12 1 -0.000001288 -0.000003281 -0.000010244 13 1 0.000016820 0.000009444 0.000028605 14 1 0.000012417 -0.000009843 -0.000012726 15 1 -0.000016353 -0.000028335 -0.000043135 16 1 -0.000001050 0.000008052 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081563 RMS 0.000026056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031641 RMS 0.000005741 Search for a saddle point. Step number 29 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 13 14 15 16 17 19 20 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03142 0.00128 0.00326 0.00499 0.00649 Eigenvalues --- 0.00726 0.00845 0.01050 0.01108 0.01205 Eigenvalues --- 0.01290 0.01339 0.01347 0.01515 0.01555 Eigenvalues --- 0.01656 0.01757 0.01990 0.02061 0.02740 Eigenvalues --- 0.03251 0.03508 0.03779 0.04263 0.04711 Eigenvalues --- 0.04880 0.05298 0.05947 0.12639 0.17287 Eigenvalues --- 0.18143 0.18397 0.22342 0.23265 0.23725 Eigenvalues --- 0.25000 0.25546 0.27545 0.29135 0.30384 Eigenvalues --- 0.30959 0.31850 Eigenvectors required to have negative eigenvalues: R5 R17 R22 R7 R25 1 -0.29541 0.28832 -0.21270 -0.21004 0.19783 R19 R29 R30 R8 R33 1 0.16432 -0.13791 -0.13764 -0.13576 0.13280 RFO step: Lambda0=4.814214978D-08 Lambda=-1.40126068D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012980 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00001 0.00000 0.00005 0.00005 2.62531 R2 2.03333 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R3 2.03010 -0.00002 0.00000 -0.00009 -0.00009 2.03001 R4 5.05862 0.00000 0.00000 -0.00027 -0.00027 5.05836 R5 3.81840 0.00001 0.00000 -0.00032 -0.00032 3.81808 R6 6.04670 -0.00001 0.00000 -0.00050 -0.00050 6.04620 R7 4.64321 0.00001 0.00000 0.00014 0.00014 4.64335 R8 2.62547 0.00000 0.00000 -0.00016 -0.00016 2.62531 R9 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R10 5.05825 -0.00001 0.00000 0.00003 0.00003 5.05827 R11 5.44051 0.00000 0.00000 0.00004 0.00004 5.44054 R12 5.05856 0.00000 0.00000 -0.00024 -0.00024 5.05832 R13 5.24749 -0.00001 0.00000 0.00013 0.00013 5.24762 R14 5.24754 0.00000 0.00000 -0.00014 -0.00014 5.24740 R15 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03331 R16 2.02999 0.00001 0.00000 0.00002 0.00002 2.03001 R17 3.81789 -0.00001 0.00000 0.00018 0.00018 3.81807 R18 5.05814 0.00001 0.00000 0.00024 0.00024 5.05839 R19 4.64320 0.00000 0.00000 0.00023 0.00023 4.64343 R20 6.04594 0.00000 0.00000 0.00027 0.00027 6.04621 R21 4.52077 -0.00001 0.00000 -0.00005 -0.00005 4.52072 R22 4.64340 0.00001 0.00000 -0.00005 -0.00005 4.64335 R23 6.04565 -0.00001 0.00000 0.00049 0.00049 6.04614 R24 6.04628 0.00000 0.00000 -0.00007 -0.00007 6.04621 R25 4.64351 -0.00001 0.00000 -0.00032 -0.00032 4.64319 R26 4.52119 -0.00001 0.00000 -0.00054 -0.00054 4.52065 R27 5.24771 0.00000 0.00000 -0.00027 -0.00027 5.24744 R28 5.24797 -0.00001 0.00000 -0.00044 -0.00044 5.24753 R29 4.52087 0.00000 0.00000 -0.00016 -0.00016 4.52072 R30 2.62535 0.00002 0.00000 0.00001 0.00001 2.62537 R31 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R32 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.03000 R33 2.62533 -0.00003 0.00000 -0.00003 -0.00003 2.62530 R34 2.03315 -0.00002 0.00000 -0.00010 -0.00010 2.03305 R35 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R36 2.03012 -0.00003 0.00000 -0.00012 -0.00012 2.03000 A1 2.07706 0.00000 0.00000 0.00003 0.00003 2.07709 A2 2.07484 0.00000 0.00000 -0.00012 -0.00012 2.07473 A3 1.63886 0.00000 0.00000 0.00013 0.00013 1.63899 A4 2.22229 0.00000 0.00000 -0.00003 -0.00003 2.22226 A5 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A6 2.28746 -0.00001 0.00000 0.00018 0.00018 2.28764 A7 2.37311 -0.00001 0.00000 0.00007 0.00007 2.37319 A8 1.51979 0.00000 0.00000 0.00003 0.00003 1.51982 A9 1.14269 0.00000 0.00000 -0.00011 -0.00011 1.14259 A10 1.43545 0.00000 0.00000 0.00024 0.00024 1.43570 A11 0.85168 -0.00001 0.00000 -0.00001 -0.00001 0.85167 A12 0.70818 -0.00001 0.00000 0.00008 0.00008 0.70826 A13 0.85364 -0.00001 0.00000 0.00006 0.00006 0.85370 A14 2.10308 0.00000 0.00000 0.00007 0.00007 2.10315 A15 2.06289 0.00000 0.00000 -0.00005 -0.00005 2.06283 A16 1.67956 0.00000 0.00000 -0.00012 -0.00012 1.67945 A17 1.03802 0.00000 0.00000 0.00014 0.00014 1.03816 A18 1.86655 0.00000 0.00000 -0.00016 -0.00016 1.86639 A19 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A20 1.67936 0.00000 0.00000 0.00009 0.00009 1.67945 A21 1.86655 -0.00001 0.00000 -0.00016 -0.00016 1.86639 A22 2.13741 0.00000 0.00000 0.00028 0.00028 2.13769 A23 1.51509 0.00001 0.00000 0.00015 0.00015 1.51523 A24 1.51491 0.00000 0.00000 0.00030 0.00030 1.51521 A25 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A26 1.03780 -0.00001 0.00000 -0.00023 -0.00023 1.03757 A27 0.77049 -0.00001 0.00000 -0.00012 -0.00012 0.77038 A28 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77040 A29 1.03769 0.00000 0.00000 -0.00011 -0.00011 1.03758 A30 0.95676 -0.00001 0.00000 -0.00031 -0.00031 0.95645 A31 2.07698 0.00000 0.00000 0.00025 0.00025 2.07723 A32 2.07452 0.00000 0.00000 0.00019 0.00019 2.07471 A33 2.22226 0.00000 0.00000 -0.00003 -0.00003 2.22223 A34 1.63912 0.00000 0.00000 -0.00013 -0.00013 1.63898 A35 1.98651 0.00000 0.00000 -0.00006 -0.00006 1.98645 A36 2.28788 0.00000 0.00000 -0.00032 -0.00032 2.28757 A37 1.51996 -0.00001 0.00000 -0.00027 -0.00027 1.51969 A38 2.37333 0.00000 0.00000 -0.00027 -0.00027 2.37306 A39 1.49321 0.00000 0.00000 -0.00021 -0.00021 1.49300 A40 1.43614 -0.00001 0.00000 -0.00044 -0.00044 1.43570 A41 1.14275 0.00000 0.00000 -0.00023 -0.00023 1.14252 A42 2.14130 0.00000 0.00000 -0.00042 -0.00042 2.14089 A43 0.70830 0.00000 0.00000 -0.00003 -0.00003 0.70827 A44 0.85171 0.00000 0.00000 -0.00004 -0.00004 0.85167 A45 0.85934 0.00000 0.00000 -0.00006 -0.00006 0.85928 A46 0.85371 0.00000 0.00000 0.00000 0.00000 0.85371 A47 0.76075 0.00000 0.00000 0.00001 0.00001 0.76076 A48 1.12375 0.00000 0.00000 -0.00006 -0.00006 1.12369 A49 0.77315 0.00000 0.00000 -0.00008 -0.00008 0.77307 A50 0.85168 0.00000 0.00000 0.00005 0.00005 0.85173 A51 0.85924 0.00000 0.00000 0.00006 0.00006 0.85930 A52 2.28772 0.00000 0.00000 -0.00001 -0.00001 2.28771 A53 0.70839 0.00000 0.00000 -0.00012 -0.00012 0.70827 A54 0.85378 0.00000 0.00000 -0.00002 -0.00002 0.85377 A55 1.12373 0.00000 0.00000 -0.00002 -0.00002 1.12371 A56 1.63904 0.00000 0.00000 -0.00002 -0.00002 1.63902 A57 2.37326 0.00000 0.00000 -0.00002 -0.00002 2.37323 A58 1.14257 0.00000 0.00000 -0.00001 -0.00001 1.14256 A59 0.76071 0.00001 0.00000 0.00006 0.00006 0.76077 A60 2.22221 0.00000 0.00000 0.00010 0.00010 2.22230 A61 1.51981 0.00000 0.00000 -0.00001 -0.00001 1.51980 A62 1.43585 0.00000 0.00000 -0.00008 -0.00008 1.43578 A63 1.49316 0.00000 0.00000 -0.00009 -0.00009 1.49307 A64 2.14098 0.00001 0.00000 -0.00003 -0.00003 2.14095 A65 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A66 2.07479 0.00000 0.00000 -0.00010 -0.00010 2.07468 A67 1.98641 0.00000 0.00000 0.00013 0.00013 1.98654 A68 0.93488 0.00000 0.00000 0.00000 0.00000 0.93488 A69 1.03747 0.00000 0.00000 0.00012 0.00012 1.03759 A70 1.67939 -0.00001 0.00000 0.00001 0.00001 1.67940 A71 0.77037 0.00000 0.00000 0.00003 0.00003 0.77040 A72 0.77040 -0.00001 0.00000 -0.00001 -0.00001 0.77040 A73 2.13773 0.00000 0.00000 -0.00007 -0.00007 2.13765 A74 1.03759 0.00000 0.00000 0.00000 0.00000 1.03759 A75 1.67956 0.00000 0.00000 -0.00014 -0.00014 1.67942 A76 0.95637 0.00000 0.00000 0.00011 0.00011 0.95648 A77 1.86633 0.00000 0.00000 0.00006 0.00006 1.86638 A78 1.51514 0.00000 0.00000 0.00004 0.00004 1.51518 A79 1.86638 -0.00001 0.00000 -0.00001 -0.00001 1.86637 A80 1.51533 0.00001 0.00000 -0.00013 -0.00013 1.51520 A81 2.10331 0.00000 0.00000 -0.00021 -0.00021 2.10310 A82 2.06271 0.00000 0.00000 0.00013 0.00013 2.06284 A83 2.06278 0.00000 0.00000 0.00007 0.00007 2.06284 A84 0.70827 0.00000 0.00000 -0.00001 -0.00001 0.70826 A85 1.68276 0.00000 0.00000 0.00049 0.00049 1.68325 A86 0.85164 0.00000 0.00000 0.00005 0.00005 0.85168 A87 0.85929 -0.00001 0.00000 0.00000 0.00000 0.85929 A88 2.28734 0.00000 0.00000 0.00030 0.00030 2.28765 A89 0.85369 0.00000 0.00000 0.00001 0.00001 0.85371 A90 0.76078 -0.00001 0.00000 -0.00002 -0.00002 0.76076 A91 2.22227 0.00000 0.00000 0.00001 0.00001 2.22228 A92 1.51970 0.00000 0.00000 0.00012 0.00012 1.51982 A93 1.43513 0.00001 0.00000 0.00067 0.00067 1.43579 A94 1.12373 -0.00001 0.00000 -0.00003 -0.00003 1.12369 A95 1.63880 0.00001 0.00000 0.00020 0.00020 1.63901 A96 2.37307 0.00000 0.00000 0.00012 0.00012 2.37319 A97 1.14243 0.00000 0.00000 0.00023 0.00023 1.14266 A98 1.49262 0.00000 0.00000 0.00038 0.00038 1.49300 A99 2.14049 0.00000 0.00000 0.00052 0.00052 2.14101 A100 2.07716 -0.00001 0.00000 -0.00011 -0.00011 2.07706 A101 2.07502 0.00000 0.00000 -0.00034 -0.00034 2.07469 A102 1.98650 0.00001 0.00000 0.00002 0.00002 1.98653 A103 0.77306 0.00000 0.00000 0.00001 0.00001 0.77307 D1 -3.10251 0.00000 0.00000 -0.00022 -0.00022 -3.10273 D2 -0.31554 0.00001 0.00000 -0.00001 -0.00001 -0.31555 D3 -2.33926 0.00000 0.00000 -0.00027 -0.00027 -2.33953 D4 -1.48631 -0.00001 0.00000 -0.00039 -0.00039 -1.48670 D5 -1.98357 0.00000 0.00000 -0.00026 -0.00026 -1.98383 D6 0.62494 0.00000 0.00000 0.00006 0.00006 0.62500 D7 -2.87128 0.00000 0.00000 0.00027 0.00027 -2.87101 D8 1.38819 0.00000 0.00000 0.00001 0.00001 1.38820 D9 2.24114 -0.00001 0.00000 -0.00011 -0.00011 2.24103 D10 1.74388 0.00000 0.00000 0.00002 0.00002 1.74390 D11 -0.49292 0.00000 0.00000 0.00009 0.00009 -0.49283 D12 2.29405 0.00000 0.00000 0.00030 0.00030 2.29434 D13 0.27033 0.00000 0.00000 0.00004 0.00004 0.27036 D14 1.12328 -0.00001 0.00000 -0.00008 -0.00008 1.12320 D15 0.62602 0.00000 0.00000 0.00005 0.00005 0.62607 D16 -1.17467 0.00000 0.00000 -0.00017 -0.00017 -1.17484 D17 1.61230 0.00001 0.00000 0.00004 0.00004 1.61234 D18 -0.41142 0.00000 0.00000 -0.00022 -0.00022 -0.41164 D19 0.44153 -0.00001 0.00000 -0.00034 -0.00034 0.44119 D20 -0.05573 0.00000 0.00000 -0.00021 -0.00021 -0.05594 D21 2.54980 0.00000 0.00000 0.00013 0.00013 2.54993 D22 3.00874 0.00000 0.00000 0.00009 0.00009 3.00883 D23 2.15539 0.00000 0.00000 0.00018 0.00018 2.15556 D24 3.09968 0.00000 0.00000 -0.00038 -0.00038 3.09931 D25 -2.72456 0.00000 0.00000 -0.00041 -0.00041 -2.72497 D26 2.70527 0.00000 0.00000 -0.00032 -0.00032 2.70495 D27 -1.90508 -0.00001 0.00000 -0.00025 -0.00025 -1.90533 D28 -2.59101 0.00000 0.00000 0.00024 0.00024 -2.59077 D29 0.25635 0.00000 0.00000 -0.00009 -0.00009 0.25626 D30 2.70568 0.00000 0.00000 0.00030 0.00030 2.70598 D31 -1.83921 0.00000 0.00000 0.00009 0.00009 -1.83913 D32 2.06624 0.00000 0.00000 -0.00025 -0.00025 2.06599 D33 2.67065 0.00000 0.00000 -0.00034 -0.00034 2.67031 D34 3.10316 0.00000 0.00000 -0.00048 -0.00048 3.10268 D35 -0.62513 0.00000 0.00000 0.00020 0.00020 -0.62493 D36 1.17517 0.00000 0.00000 -0.00029 -0.00029 1.17488 D37 0.49300 0.00000 0.00000 -0.00017 -0.00017 0.49283 D38 0.31617 0.00000 0.00000 -0.00066 -0.00066 0.31550 D39 2.87106 0.00000 0.00000 0.00002 0.00002 2.87108 D40 -1.61182 0.00000 0.00000 -0.00048 -0.00048 -1.61230 D41 -2.29399 0.00000 0.00000 -0.00035 -0.00035 -2.29435 D42 2.33996 0.00000 0.00000 -0.00046 -0.00046 2.33950 D43 -1.38833 0.00000 0.00000 0.00022 0.00022 -1.38811 D44 0.41197 0.00000 0.00000 -0.00027 -0.00027 0.41170 D45 -0.27020 0.00000 0.00000 -0.00015 -0.00015 -0.27035 D46 1.98437 0.00000 0.00000 -0.00056 -0.00056 1.98381 D47 -1.74392 0.00000 0.00000 0.00012 0.00012 -1.74380 D48 0.05639 0.00000 0.00000 -0.00037 -0.00037 0.05601 D49 -0.62578 0.00000 0.00000 -0.00025 -0.00025 -0.62604 D50 -2.70472 0.00000 0.00000 -0.00017 -0.00017 -2.70489 D51 -1.67645 0.00000 0.00000 -0.00015 -0.00015 -1.67659 D52 -2.15556 0.00000 0.00000 -0.00004 -0.00004 -2.15560 D53 -3.09898 0.00000 0.00000 -0.00024 -0.00024 -3.09923 D54 -2.07071 0.00000 0.00000 -0.00021 -0.00021 -2.07092 D55 -2.54982 0.00000 0.00000 -0.00011 -0.00011 -2.54993 D56 2.72537 0.00000 0.00000 -0.00031 -0.00031 2.72506 D57 -2.52954 0.00001 0.00000 -0.00028 -0.00028 -2.52982 D58 -3.00866 0.00001 0.00000 -0.00018 -0.00018 -3.00883 D59 2.41970 0.00000 0.00000 -0.00003 -0.00003 2.41967 D60 -2.41978 0.00000 0.00000 0.00012 0.00012 -2.41966 D61 3.14128 0.00000 0.00000 0.00030 0.00030 3.14158 D62 -3.14107 -0.00001 0.00000 -0.00053 -0.00053 3.14159 D63 -1.69737 0.00000 0.00000 -0.00037 -0.00037 -1.69775 D64 -2.41950 -0.00001 0.00000 -0.00020 -0.00020 -2.41969 D65 1.69790 0.00000 0.00000 -0.00013 -0.00013 1.69777 D66 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D67 2.41947 0.00000 0.00000 0.00021 0.00021 2.41968 D68 2.70498 0.00000 0.00000 -0.00004 -0.00004 2.70494 D69 1.67661 0.00001 0.00000 0.00001 0.00001 1.67662 D70 2.15518 0.00000 0.00000 0.00036 0.00036 2.15554 D71 3.09950 0.00000 0.00000 -0.00019 -0.00019 3.09931 D72 2.07113 0.00001 0.00000 -0.00015 -0.00015 2.07098 D73 2.54970 0.00000 0.00000 0.00020 0.00020 2.54990 D74 -2.72482 0.00000 0.00000 -0.00015 -0.00015 -2.72497 D75 2.52999 0.00001 0.00000 -0.00010 -0.00010 2.52989 D76 3.00857 0.00000 0.00000 0.00025 0.00025 3.00882 D77 1.90555 -0.00001 0.00000 -0.00020 -0.00020 1.90535 D78 -2.54997 0.00000 0.00000 -0.00011 -0.00011 -2.55008 D79 -3.00885 0.00000 0.00000 -0.00013 -0.00013 -3.00898 D80 -2.15585 0.00000 0.00000 0.00011 0.00011 -2.15574 D81 -3.09919 0.00000 0.00000 -0.00005 -0.00005 -3.09925 D82 2.72511 0.00000 0.00000 -0.00007 -0.00007 2.72504 D83 -2.70507 0.00001 0.00000 0.00016 0.00016 -2.70491 D84 -2.07092 0.00000 0.00000 0.00001 0.00001 -2.07091 D85 -2.52980 0.00000 0.00000 -0.00001 -0.00001 -2.52981 D86 -1.67680 0.00000 0.00000 0.00023 0.00023 -1.67657 D87 -0.25633 0.00000 0.00000 0.00007 0.00007 -0.25626 D88 -2.70624 0.00000 0.00000 0.00016 0.00016 -2.70608 D89 1.83873 0.00001 0.00000 0.00039 0.00039 1.83912 D90 -2.06588 -0.00001 0.00000 -0.00008 -0.00008 -2.06596 D91 -2.67021 -0.00001 0.00000 -0.00004 -0.00004 -2.67024 D92 -1.80397 0.00000 0.00000 0.00002 0.00002 -1.80396 D93 2.02949 0.00000 0.00000 -0.00001 -0.00001 2.02948 D94 -2.06573 0.00000 0.00000 -0.00024 -0.00024 -2.06597 D95 -2.66994 0.00000 0.00000 -0.00032 -0.00032 -2.67026 D96 -1.80375 0.00000 0.00000 -0.00023 -0.00023 -1.80397 D97 -0.25613 0.00000 0.00000 -0.00012 -0.00012 -0.25626 D98 -2.70598 0.00000 0.00000 -0.00004 -0.00004 -2.70603 D99 1.83929 0.00000 0.00000 -0.00023 -0.00023 1.83907 D100 2.06608 0.00000 0.00000 -0.00008 -0.00008 2.06600 D101 2.67042 0.00000 0.00000 -0.00011 -0.00011 2.67031 D102 1.80413 0.00000 0.00000 -0.00011 -0.00011 1.80402 D103 0.25613 0.00000 0.00000 0.00013 0.00013 0.25626 D104 2.70553 0.00000 0.00000 0.00042 0.00042 2.70595 D105 -1.83970 0.00001 0.00000 0.00065 0.00065 -1.83906 D106 -2.02966 0.00001 0.00000 0.00017 0.00017 -2.02949 D107 -0.90311 0.00000 0.00000 0.00032 0.00032 -0.90279 D108 -0.27043 0.00000 0.00000 0.00009 0.00009 -0.27034 D109 -0.62608 0.00000 0.00000 0.00006 0.00006 -0.62602 D110 0.49267 0.00000 0.00000 0.00014 0.00014 0.49281 D111 -2.29445 0.00000 0.00000 0.00017 0.00017 -2.29428 D112 0.41182 0.00000 0.00000 -0.00004 -0.00004 0.41177 D113 0.05616 0.00000 0.00000 -0.00007 -0.00007 0.05609 D114 1.17491 0.00000 0.00000 0.00001 0.00001 1.17492 D115 -1.61221 0.00000 0.00000 0.00004 0.00004 -1.61217 D116 2.33961 0.00000 0.00000 0.00002 0.00002 2.33963 D117 1.98396 0.00000 0.00000 -0.00001 -0.00001 1.98395 D118 3.10271 0.00000 0.00000 0.00007 0.00007 3.10278 D119 0.31559 0.00000 0.00000 0.00010 0.00010 0.31569 D120 -1.38826 0.00000 0.00000 0.00009 0.00009 -1.38817 D121 -1.74392 0.00000 0.00000 0.00007 0.00007 -1.74385 D122 -0.62517 0.00000 0.00000 0.00015 0.00015 -0.62502 D123 2.87090 0.00000 0.00000 0.00018 0.00018 2.87107 D124 -0.41121 -0.00001 0.00000 -0.00046 -0.00046 -0.41167 D125 0.27058 0.00000 0.00000 -0.00022 -0.00022 0.27035 D126 -2.33900 0.00000 0.00000 -0.00054 -0.00054 -2.33954 D127 1.38807 0.00000 0.00000 0.00022 0.00022 1.38829 D128 -0.05543 -0.00001 0.00000 -0.00055 -0.00055 -0.05598 D129 0.62636 0.00000 0.00000 -0.00032 -0.00032 0.62604 D130 -1.98321 0.00000 0.00000 -0.00063 -0.00063 -1.98385 D131 1.74385 0.00000 0.00000 0.00013 0.00013 1.74398 D132 -1.17439 0.00000 0.00000 -0.00043 -0.00043 -1.17482 D133 -0.49260 0.00000 0.00000 -0.00020 -0.00020 -0.49280 D134 -3.10218 0.00000 0.00000 -0.00051 -0.00051 -3.10269 D135 0.62489 0.00001 0.00000 0.00024 0.00024 0.62513 D136 1.61272 0.00000 0.00000 -0.00045 -0.00045 1.61227 D137 2.29450 0.00000 0.00000 -0.00022 -0.00022 2.29429 D138 -0.31507 0.00000 0.00000 -0.00053 -0.00053 -0.31560 D139 -2.87119 0.00001 0.00000 0.00023 0.00023 -2.87096 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.599200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,13) 3.1998 -DE/DX = 0.0 ! ! R7 R(1,14) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6769 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7769 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R15 R(3,6) 1.076 -DE/DX = 0.0 ! ! R16 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(3,9) 2.0203 -DE/DX = 0.0 ! ! R18 R(3,10) 2.6767 -DE/DX = 0.0 ! ! R19 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R20 R(3,13) 3.1994 -DE/DX = 0.0 ! ! R21 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R22 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,9) 3.1992 -DE/DX = 0.0 ! ! R24 R(5,11) 3.1996 -DE/DX = 0.0 ! ! R25 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R26 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R27 R(7,10) 2.777 -DE/DX = 0.0 ! ! R28 R(8,10) 2.7771 -DE/DX = 0.0 ! ! R29 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R30 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R31 R(9,12) 1.076 -DE/DX = 0.0 ! ! R32 R(9,16) 1.0742 -DE/DX = 0.0 ! ! R33 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R34 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R35 R(11,14) 1.076 -DE/DX = 0.0 ! ! R36 R(11,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8798 -DE/DX = 0.0 ! ! A3 A(2,1,13) 93.8997 -DE/DX = 0.0 ! ! A4 A(2,1,14) 127.3278 -DE/DX = 0.0 ! ! A5 A(4,1,8) 113.8218 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0619 -DE/DX = 0.0 ! ! A7 A(4,1,13) 135.9693 -DE/DX = 0.0 ! ! A8 A(4,1,14) 87.0778 -DE/DX = 0.0 ! ! A9 A(8,1,13) 65.4716 -DE/DX = 0.0 ! ! A10 A(8,1,14) 82.2453 -DE/DX = 0.0 ! ! A11 A(10,1,14) 48.7978 -DE/DX = 0.0 ! ! A12 A(11,1,13) 40.5758 -DE/DX = 0.0 ! ! A13 A(13,1,14) 48.9099 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.4978 -DE/DX = 0.0 ! ! A15 A(1,2,5) 118.1947 -DE/DX = 0.0 ! ! A16 A(1,2,9) 96.2319 -DE/DX = 0.0 ! ! A17 A(1,2,15) 59.4742 -DE/DX = 0.0 ! ! A18 A(1,2,16) 106.9453 -DE/DX = 0.0 ! ! A19 A(3,2,5) 118.1889 -DE/DX = 0.0 ! ! A20 A(3,2,11) 96.2203 -DE/DX = 0.0 ! ! A21 A(3,2,15) 106.9456 -DE/DX = 0.0 ! ! A22 A(5,2,10) 122.4647 -DE/DX = 0.0 ! ! A23 A(5,2,15) 86.808 -DE/DX = 0.0 ! ! A24 A(5,2,16) 86.7978 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5675 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4616 -DE/DX = 0.0 ! ! A27 A(10,2,15) 44.1461 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1421 -DE/DX = 0.0 ! ! A29 A(11,2,16) 59.4555 -DE/DX = 0.0 ! ! A30 A(15,2,16) 54.8183 -DE/DX = 0.0 ! ! A31 A(2,3,6) 119.0022 -DE/DX = 0.0 ! ! A32 A(2,3,7) 118.8613 -DE/DX = 0.0 ! ! A33 A(2,3,12) 127.3263 -DE/DX = 0.0 ! ! A34 A(2,3,13) 93.9145 -DE/DX = 0.0 ! ! A35 A(6,3,7) 113.8189 -DE/DX = 0.0 ! ! A36 A(6,3,10) 131.086 -DE/DX = 0.0 ! ! A37 A(6,3,12) 87.0872 -DE/DX = 0.0 ! ! A38 A(6,3,13) 135.9818 -DE/DX = 0.0 ! ! A39 A(6,3,16) 85.5546 -DE/DX = 0.0 ! ! A40 A(7,3,12) 82.285 -DE/DX = 0.0 ! ! A41 A(7,3,13) 65.4747 -DE/DX = 0.0 ! ! A42 A(7,3,16) 122.6877 -DE/DX = 0.0 ! ! A43 A(9,3,13) 40.5826 -DE/DX = 0.0 ! ! A44 A(10,3,12) 48.7996 -DE/DX = 0.0 ! ! A45 A(10,3,16) 49.2364 -DE/DX = 0.0 ! ! A46 A(12,3,13) 48.9141 -DE/DX = 0.0 ! ! A47 A(12,3,16) 43.5878 -DE/DX = 0.0 ! ! A48 A(13,3,16) 64.3862 -DE/DX = 0.0 ! ! A49 A(9,5,11) 44.2983 -DE/DX = 0.0 ! ! A50 A(2,9,6) 48.7979 -DE/DX = 0.0 ! ! A51 A(2,9,7) 49.2309 -DE/DX = 0.0 ! ! A52 A(2,9,12) 131.0764 -DE/DX = 0.0 ! ! A53 A(3,9,5) 40.588 -DE/DX = 0.0 ! ! A54 A(5,9,6) 48.9183 -DE/DX = 0.0 ! ! A55 A(5,9,7) 64.3852 -DE/DX = 0.0 ! ! A56 A(5,9,10) 93.9103 -DE/DX = 0.0 ! ! A57 A(5,9,12) 135.9776 -DE/DX = 0.0 ! ! A58 A(5,9,16) 65.4645 -DE/DX = 0.0 ! ! A59 A(6,9,7) 43.5854 -DE/DX = 0.0 ! ! A60 A(6,9,10) 127.3231 -DE/DX = 0.0 ! ! A61 A(6,9,12) 87.0789 -DE/DX = 0.0 ! ! A62 A(6,9,16) 82.2684 -DE/DX = 0.0 ! ! A63 A(7,9,12) 85.5516 -DE/DX = 0.0 ! ! A64 A(7,9,16) 122.6691 -DE/DX = 0.0 ! ! A65 A(10,9,12) 119.0069 -DE/DX = 0.0 ! ! A66 A(10,9,16) 118.8765 -DE/DX = 0.0 ! ! A67 A(12,9,16) 113.813 -DE/DX = 0.0 ! ! A68 A(1,10,3) 53.5646 -DE/DX = 0.0 ! ! A69 A(1,10,7) 59.4429 -DE/DX = 0.0 ! ! A70 A(1,10,9) 96.222 -DE/DX = 0.0 ! ! A71 A(2,10,7) 44.1388 -DE/DX = 0.0 ! ! A72 A(2,10,8) 44.1409 -DE/DX = 0.0 ! ! A73 A(2,10,13) 122.4826 -DE/DX = 0.0 ! ! A74 A(3,10,8) 59.4497 -DE/DX = 0.0 ! ! A75 A(3,10,11) 96.2319 -DE/DX = 0.0 ! ! A76 A(7,10,8) 54.7962 -DE/DX = 0.0 ! ! A77 A(7,10,11) 106.9328 -DE/DX = 0.0 ! ! A78 A(7,10,13) 86.8112 -DE/DX = 0.0 ! ! A79 A(8,10,9) 106.9358 -DE/DX = 0.0 ! ! A80 A(8,10,13) 86.8217 -DE/DX = 0.0 ! ! A81 A(9,10,11) 120.5109 -DE/DX = 0.0 ! ! A82 A(9,10,13) 118.1848 -DE/DX = 0.0 ! ! A83 A(11,10,13) 118.1884 -DE/DX = 0.0 ! ! A84 A(1,11,5) 40.5809 -DE/DX = 0.0 ! ! A85 A(1,11,15) 96.4149 -DE/DX = 0.0 ! ! A86 A(2,11,4) 48.7951 -DE/DX = 0.0 ! ! A87 A(2,11,8) 49.2336 -DE/DX = 0.0 ! ! A88 A(2,11,14) 131.055 -DE/DX = 0.0 ! ! A89 A(4,11,5) 48.9131 -DE/DX = 0.0 ! ! A90 A(4,11,8) 43.5894 -DE/DX = 0.0 ! ! A91 A(4,11,10) 127.3266 -DE/DX = 0.0 ! ! A92 A(4,11,14) 87.0726 -DE/DX = 0.0 ! ! A93 A(4,11,15) 82.2267 -DE/DX = 0.0 ! ! A94 A(5,11,8) 64.3848 -DE/DX = 0.0 ! ! A95 A(5,11,10) 93.8965 -DE/DX = 0.0 ! ! A96 A(5,11,14) 135.9672 -DE/DX = 0.0 ! ! A97 A(5,11,15) 65.4566 -DE/DX = 0.0 ! ! A98 A(8,11,14) 85.5209 -DE/DX = 0.0 ! ! A99 A(8,11,15) 122.6408 -DE/DX = 0.0 ! ! A100 A(10,11,14) 119.0127 -DE/DX = 0.0 ! ! A101 A(10,11,15) 118.89 -DE/DX = 0.0 ! ! A102 A(14,11,15) 113.8182 -DE/DX = 0.0 ! ! A103 A(1,13,3) 44.293 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7608 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -18.0791 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -134.0296 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -85.1594 -DE/DX = 0.0 ! ! D5 D(4,1,2,16) -113.65 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) 35.8062 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -164.5121 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 79.5374 -DE/DX = 0.0 ! ! D9 D(8,1,2,15) 128.4077 -DE/DX = 0.0 ! ! D10 D(8,1,2,16) 99.917 -DE/DX = 0.0 ! ! D11 D(13,1,2,3) -28.2424 -DE/DX = 0.0 ! ! D12 D(13,1,2,5) 131.4393 -DE/DX = 0.0 ! ! D13 D(13,1,2,9) 15.4887 -DE/DX = 0.0 ! ! D14 D(13,1,2,15) 64.359 -DE/DX = 0.0 ! ! D15 D(13,1,2,16) 35.8683 -DE/DX = 0.0 ! ! D16 D(14,1,2,3) -67.3037 -DE/DX = 0.0 ! ! D17 D(14,1,2,5) 92.378 -DE/DX = 0.0 ! ! D18 D(14,1,2,9) -23.5725 -DE/DX = 0.0 ! ! D19 D(14,1,2,15) 25.2978 -DE/DX = 0.0 ! ! D20 D(14,1,2,16) -3.1929 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0927 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.3881 -DE/DX = 0.0 ! ! D23 D(4,1,10,9) 123.4945 -DE/DX = 0.0 ! ! D24 D(14,1,10,3) 177.5988 -DE/DX = 0.0 ! ! D25 D(14,1,10,7) -156.1058 -DE/DX = 0.0 ! ! D26 D(14,1,10,9) 155.0006 -DE/DX = 0.0 ! ! D27 D(13,1,11,5) -109.1528 -DE/DX = 0.0 ! ! D28 D(13,1,11,15) -148.4541 -DE/DX = 0.0 ! ! D29 D(2,1,13,3) 14.6877 -DE/DX = 0.0 ! ! D30 D(4,1,13,3) 155.024 -DE/DX = 0.0 ! ! D31 D(8,1,13,3) -105.3791 -DE/DX = 0.0 ! ! D32 D(11,1,13,3) 118.3869 -DE/DX = 0.0 ! ! D33 D(14,1,13,3) 153.0168 -DE/DX = 0.0 ! ! D34 D(1,2,3,6) 177.7979 -DE/DX = 0.0 ! ! D35 D(1,2,3,7) -35.8176 -DE/DX = 0.0 ! ! D36 D(1,2,3,12) 67.3324 -DE/DX = 0.0 ! ! D37 D(1,2,3,13) 28.2469 -DE/DX = 0.0 ! ! D38 D(5,2,3,6) 18.115 -DE/DX = 0.0 ! ! D39 D(5,2,3,7) 164.4996 -DE/DX = 0.0 ! ! D40 D(5,2,3,12) -92.3505 -DE/DX = 0.0 ! ! D41 D(5,2,3,13) -131.436 -DE/DX = 0.0 ! ! D42 D(11,2,3,6) 134.0698 -DE/DX = 0.0 ! ! D43 D(11,2,3,7) -79.5456 -DE/DX = 0.0 ! ! D44 D(11,2,3,12) 23.6043 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) -15.4812 -DE/DX = 0.0 ! ! D46 D(15,2,3,6) 113.6962 -DE/DX = 0.0 ! ! D47 D(15,2,3,7) -99.9192 -DE/DX = 0.0 ! ! D48 D(15,2,3,12) 3.2307 -DE/DX = 0.0 ! ! D49 D(15,2,3,13) -35.8548 -DE/DX = 0.0 ! ! D50 D(1,2,9,6) -154.969 -DE/DX = 0.0 ! ! D51 D(1,2,9,7) -96.0533 -DE/DX = 0.0 ! ! D52 D(1,2,9,12) -123.5045 -DE/DX = 0.0 ! ! D53 D(11,2,9,6) -177.5587 -DE/DX = 0.0 ! ! D54 D(11,2,9,7) -118.643 -DE/DX = 0.0 ! ! D55 D(11,2,9,12) -146.0942 -DE/DX = 0.0 ! ! D56 D(15,2,9,6) 156.1522 -DE/DX = 0.0 ! ! D57 D(15,2,9,7) -144.9321 -DE/DX = 0.0 ! ! D58 D(15,2,9,12) -172.3832 -DE/DX = 0.0 ! ! D59 D(5,2,10,7) 138.6389 -DE/DX = 0.0 ! ! D60 D(5,2,10,8) -138.6434 -DE/DX = 0.0 ! ! D61 D(5,2,10,13) 179.9819 -DE/DX = 0.0 ! ! D62 D(15,2,10,7) 180.0301 -DE/DX = 0.0 ! ! D63 D(15,2,10,8) -97.2522 -DE/DX = 0.0 ! ! D64 D(15,2,10,13) -138.6269 -DE/DX = 0.0 ! ! D65 D(16,2,10,7) 97.2824 -DE/DX = 0.0 ! ! D66 D(16,2,10,8) -179.9998 -DE/DX = 0.0 ! ! D67 D(16,2,10,13) 138.6255 -DE/DX = 0.0 ! ! D68 D(3,2,11,4) 154.9839 -DE/DX = 0.0 ! ! D69 D(3,2,11,8) 96.0625 -DE/DX = 0.0 ! ! D70 D(3,2,11,14) 123.4826 -DE/DX = 0.0 ! ! D71 D(9,2,11,4) 177.5884 -DE/DX = 0.0 ! ! D72 D(9,2,11,8) 118.667 -DE/DX = 0.0 ! ! D73 D(9,2,11,14) 146.0871 -DE/DX = 0.0 ! ! D74 D(16,2,11,4) -156.1205 -DE/DX = 0.0 ! ! D75 D(16,2,11,8) 144.958 -DE/DX = 0.0 ! ! D76 D(16,2,11,14) 172.3782 -DE/DX = 0.0 ! ! D77 D(13,3,9,5) 109.1799 -DE/DX = 0.0 ! ! D78 D(6,3,10,1) -146.1026 -DE/DX = 0.0 ! ! D79 D(6,3,10,8) -172.3946 -DE/DX = 0.0 ! ! D80 D(6,3,10,11) -123.5211 -DE/DX = 0.0 ! ! D81 D(12,3,10,1) -177.5707 -DE/DX = 0.0 ! ! D82 D(12,3,10,8) 156.1374 -DE/DX = 0.0 ! ! D83 D(12,3,10,11) -154.9891 -DE/DX = 0.0 ! ! D84 D(16,3,10,1) -118.6551 -DE/DX = 0.0 ! ! D85 D(16,3,10,8) -144.9471 -DE/DX = 0.0 ! ! D86 D(16,3,10,11) -96.0736 -DE/DX = 0.0 ! ! D87 D(2,3,13,1) -14.6867 -DE/DX = 0.0 ! ! D88 D(6,3,13,1) -155.0563 -DE/DX = 0.0 ! ! D89 D(7,3,13,1) 105.3516 -DE/DX = 0.0 ! ! D90 D(9,3,13,1) -118.3661 -DE/DX = 0.0 ! ! D91 D(12,3,13,1) -152.9915 -DE/DX = 0.0 ! ! D92 D(16,3,13,1) -103.3601 -DE/DX = 0.0 ! ! D93 D(9,3,16,2) 116.2811 -DE/DX = 0.0 ! ! D94 D(11,5,9,3) -118.3576 -DE/DX = 0.0 ! ! D95 D(11,5,9,6) -152.9765 -DE/DX = 0.0 ! ! D96 D(11,5,9,7) -103.3471 -DE/DX = 0.0 ! ! D97 D(11,5,9,10) -14.6754 -DE/DX = 0.0 ! ! D98 D(11,5,9,12) -155.0415 -DE/DX = 0.0 ! ! D99 D(11,5,9,16) 105.3838 -DE/DX = 0.0 ! ! D100 D(9,5,11,1) 118.3778 -DE/DX = 0.0 ! ! D101 D(9,5,11,4) 153.0036 -DE/DX = 0.0 ! ! D102 D(9,5,11,8) 103.369 -DE/DX = 0.0 ! ! D103 D(9,5,11,10) 14.6753 -DE/DX = 0.0 ! ! D104 D(9,5,11,14) 155.0152 -DE/DX = 0.0 ! ! D105 D(9,5,11,15) -105.4071 -DE/DX = 0.0 ! ! D106 D(3,7,9,10) -116.2909 -DE/DX = 0.0 ! ! D107 D(1,8,10,11) -51.7443 -DE/DX = 0.0 ! ! D108 D(5,9,10,1) -15.4944 -DE/DX = 0.0 ! ! D109 D(5,9,10,8) -35.8719 -DE/DX = 0.0 ! ! D110 D(5,9,10,11) 28.2278 -DE/DX = 0.0 ! ! D111 D(5,9,10,13) -131.4624 -DE/DX = 0.0 ! ! D112 D(6,9,10,1) 23.5953 -DE/DX = 0.0 ! ! D113 D(6,9,10,8) 3.2179 -DE/DX = 0.0 ! ! D114 D(6,9,10,11) 67.3175 -DE/DX = 0.0 ! ! D115 D(6,9,10,13) -92.3726 -DE/DX = 0.0 ! ! D116 D(12,9,10,1) 134.0501 -DE/DX = 0.0 ! ! D117 D(12,9,10,8) 113.6727 -DE/DX = 0.0 ! ! D118 D(12,9,10,11) 177.7723 -DE/DX = 0.0 ! ! D119 D(12,9,10,13) 18.0821 -DE/DX = 0.0 ! ! D120 D(16,9,10,1) -79.5417 -DE/DX = 0.0 ! ! D121 D(16,9,10,8) -99.9191 -DE/DX = 0.0 ! ! D122 D(16,9,10,11) -35.8195 -DE/DX = 0.0 ! ! D123 D(16,9,10,13) 164.4904 -DE/DX = 0.0 ! ! D124 D(3,10,11,4) -23.5606 -DE/DX = 0.0 ! ! D125 D(3,10,11,5) 15.5029 -DE/DX = 0.0 ! ! D126 D(3,10,11,14) -134.0148 -DE/DX = 0.0 ! ! D127 D(3,10,11,15) 79.5303 -DE/DX = 0.0 ! ! D128 D(7,10,11,4) -3.1756 -DE/DX = 0.0 ! ! D129 D(7,10,11,5) 35.8878 -DE/DX = 0.0 ! ! D130 D(7,10,11,14) -113.6298 -DE/DX = 0.0 ! ! D131 D(7,10,11,15) 99.9153 -DE/DX = 0.0 ! ! D132 D(9,10,11,4) -67.2876 -DE/DX = 0.0 ! ! D133 D(9,10,11,5) -28.2241 -DE/DX = 0.0 ! ! D134 D(9,10,11,14) -177.7418 -DE/DX = 0.0 ! ! D135 D(9,10,11,15) 35.8034 -DE/DX = 0.0 ! ! D136 D(13,10,11,4) 92.4019 -DE/DX = 0.0 ! ! D137 D(13,10,11,5) 131.4654 -DE/DX = 0.0 ! ! D138 D(13,10,11,14) -18.0523 -DE/DX = 0.0 ! ! D139 D(13,10,11,15) -164.5071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219039 1.778445 -3.058582 2 6 0 -0.233688 0.690757 -2.194481 3 6 0 -0.543630 -0.579283 -2.664803 4 1 0 0.059645 2.744839 -2.676251 5 1 0 0.304196 0.771702 -1.266257 6 1 0 -0.512974 -1.410307 -1.982009 7 1 0 -1.282869 -0.679885 -3.437699 8 1 0 -0.938795 1.818032 -3.855117 9 6 0 1.056988 -0.993757 -3.825842 10 6 0 1.071774 0.093870 -4.690096 11 6 0 1.381530 1.364021 -4.220176 12 1 0 0.778593 -1.960234 -4.208152 13 1 0 0.534119 0.012576 -5.618469 14 1 0 1.350087 2.195075 -4.902899 15 1 0 2.120450 1.465458 -3.446992 16 1 0 1.776726 -1.033280 -3.029336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075987 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756445 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056473 9 C 3.146751 2.676709 2.020341 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573697 11 C 2.020611 2.676874 3.146722 2.457181 3.199551 12 H 4.036645 3.479560 2.457077 5.000132 4.042682 13 H 3.199775 3.573955 3.199372 4.043147 4.423900 14 H 2.457080 3.479489 4.036372 2.631623 4.042901 15 H 2.392077 2.776853 3.448204 2.545147 2.921589 16 H 3.448149 2.776878 2.392290 4.164999 2.921430 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.457237 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036760 3.448020 2.392342 2.412457 1.389265 12 H 2.631782 2.546079 4.165255 1.075985 2.130157 13 H 4.042875 2.921764 2.922081 2.121229 1.075899 14 H 5.000138 4.164693 2.545386 3.378552 2.130213 15 H 4.165468 4.023079 3.106421 2.705960 2.127506 16 H 2.545932 3.106891 4.023176 1.074247 2.127333 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121258 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705796 1.801422 3.056386 3.756931 2.556614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277879 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976792 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905283 4.0337257 2.4716252 ********************************************************************** 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38371 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95838 2.00062 2.28242 2.30806 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373174 0.438559 -0.112864 0.387644 -0.042377 0.003386 2 C 0.438559 5.303759 0.438340 -0.044491 0.407687 -0.044478 3 C -0.112864 0.438340 5.373141 0.003386 -0.042379 0.387641 4 H 0.387644 -0.044491 0.003386 0.471763 -0.002378 -0.000062 5 H -0.042377 0.407687 -0.042379 -0.002378 0.468743 -0.002378 6 H 0.003386 -0.044478 0.387641 -0.000062 -0.002378 0.471764 7 H 0.000553 -0.049745 0.397072 -0.000042 0.002275 -0.024075 8 H 0.397086 -0.049719 0.000552 -0.024075 0.002274 -0.000042 9 C -0.018447 -0.055821 0.093486 0.000187 0.000217 -0.010557 10 C -0.055783 -0.052670 -0.055830 0.001083 0.000010 0.001083 11 C 0.093151 -0.055793 -0.018451 -0.010543 0.000217 0.000187 12 H 0.000187 0.001084 -0.010556 0.000000 -0.000016 -0.000292 13 H 0.000217 0.000010 0.000217 -0.000016 0.000004 -0.000016 14 H -0.010542 0.001084 0.000187 -0.000292 -0.000016 0.000000 15 H -0.021009 -0.006391 0.000460 -0.000564 0.000398 -0.000011 16 H 0.000460 -0.006386 -0.021006 -0.000011 0.000398 -0.000562 7 8 9 10 11 12 1 C 0.000553 0.397086 -0.018447 -0.055783 0.093151 0.000187 2 C -0.049745 -0.049719 -0.055821 -0.052670 -0.055793 0.001084 3 C 0.397072 0.000552 0.093486 -0.055830 -0.018451 -0.010556 4 H -0.000042 -0.024075 0.000187 0.001083 -0.010543 0.000000 5 H 0.002275 0.002274 0.000217 0.000010 0.000217 -0.000016 6 H -0.024075 -0.000042 -0.010557 0.001083 0.000187 -0.000292 7 H 0.474420 0.001856 -0.020992 -0.006381 0.000461 -0.000562 8 H 0.001856 0.474374 0.000461 -0.006385 -0.020993 -0.000011 9 C -0.020992 0.000461 5.373065 0.438337 -0.112811 0.387641 10 C -0.006381 -0.006385 0.438337 5.303694 0.438584 -0.044480 11 C 0.000461 -0.020993 -0.112811 0.438584 5.373098 0.003385 12 H -0.000562 -0.000011 0.387641 -0.044480 0.003385 0.471758 13 H 0.000398 0.000397 -0.042387 0.407689 -0.042378 -0.002379 14 H -0.000011 -0.000564 0.003384 -0.044481 0.387637 -0.000062 15 H -0.000005 0.000959 0.000558 -0.049702 0.397081 -0.000042 16 H 0.000959 -0.000005 0.397074 -0.049724 0.000556 -0.024080 13 14 15 16 1 C 0.000217 -0.010542 -0.021009 0.000460 2 C 0.000010 0.001084 -0.006391 -0.006386 3 C 0.000217 0.000187 0.000460 -0.021006 4 H -0.000016 -0.000292 -0.000564 -0.000011 5 H 0.000004 -0.000016 0.000398 0.000398 6 H -0.000016 0.000000 -0.000011 -0.000562 7 H 0.000398 -0.000011 -0.000005 0.000959 8 H 0.000397 -0.000564 0.000959 -0.000005 9 C -0.042387 0.003384 0.000558 0.397074 10 C 0.407689 -0.044481 -0.049702 -0.049724 11 C -0.042378 0.387637 0.397081 0.000556 12 H -0.002379 -0.000062 -0.000042 -0.024080 13 H 0.468748 -0.002377 0.002273 0.002274 14 H -0.002377 0.471749 -0.024079 -0.000042 15 H 0.002273 -0.024079 0.474374 0.001853 16 H 0.002274 -0.000042 0.001853 0.474411 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225030 3 C -0.433398 4 H 0.218412 5 H 0.207321 6 H 0.218410 7 H 0.223819 8 H 0.223836 9 C -0.433395 10 C -0.225046 11 C -0.433388 12 H 0.218425 13 H 0.207327 14 H 0.218426 15 H 0.223846 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 2 C -0.017710 3 C 0.008832 9 C 0.008860 10 C -0.017719 11 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6415 ZZ= -36.8763 XY= 0.0027 XZ= 2.0251 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= 0.0027 XZ= 2.0251 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0028 ZZZ= -0.0001 XYY= -0.0010 XXY= 0.0059 XXZ= 0.0026 XZZ= -0.0016 YZZ= -0.0016 YYZ= -0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6503 YYYY= -308.2288 ZZZZ= -86.4991 XXXY= 0.0187 XXXZ= 13.2340 YYYX= 0.0050 YYYZ= -0.0040 ZZZX= 2.6541 ZZZY= -0.0011 XXYY= -111.4833 XXZZ= -73.4638 YYZZ= -68.8259 XXYZ= -0.0017 YYXZ= 4.0253 ZZXY= 0.0011 N-N= 2.317576786665D+02 E-N=-1.001855894422D+03 KE= 2.312264015943D+02 1|1|UNPC-CHWS-LAP69|FTS|RHF|3-21G|C6H10|MTS110|26-Oct-2012|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||MS_chair_ts_guess_O PT_FREQ||0,1|C,-0.2190394215,1.7784453478,-3.0585824453|C,-0.23368797, 0.6907565165,-2.19448063|C,-0.5436303941,-0.5792830939,-2.6648033574|H ,0.0596445957,2.7448392615,-2.6762512742|H,0.3041961721,0.7717016816,- 1.2662567569|H,-0.5129741765,-1.410307299,-1.9820091375|H,-1.282869413 6,-0.6798849162,-3.4376989159|H,-0.9387950579,1.8180319683,-3.85511664 42|C,1.0569882742,-0.9937574096,-3.8258417972|C,1.0717741501,0.0938699 781,-4.6900959733|C,1.3815295083,1.3640214844,-4.2201758926|H,0.778592 8629,-1.9602343352,-4.2081522724|H,0.5341190107,0.0125757167,-5.618469 0021|H,1.3500870673,2.1950751214,-4.90289886|H,2.1204498111,1.46545834 73,-3.4469923303|H,1.7767262512,-1.0332796296,-3.0293360306||Version=E M64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=3.695e-009|RMSF=2.606e- 005|Dipole=-0.0000963,0.0001062,0.0000555|Quadrupole=-1.9776844,2.1787 181,-0.2010336,1.0954673,2.8905466,-0.8444604|PG=C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:46:48 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ.chk -------------------------- MS_chair_ts_guess_OPT_FREQ -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2190394215,1.7784453478,-3.0585824453 C,0,-0.23368797,0.6907565165,-2.19448063 C,0,-0.5436303941,-0.5792830939,-2.6648033574 H,0,0.0596445957,2.7448392615,-2.6762512742 H,0,0.3041961721,0.7717016816,-1.2662567569 H,0,-0.5129741765,-1.410307299,-1.9820091375 H,0,-1.2828694136,-0.6798849162,-3.4376989159 H,0,-0.9387950579,1.8180319683,-3.8551166442 C,0,1.0569882742,-0.9937574096,-3.8258417972 C,0,1.0717741501,0.0938699781,-4.6900959733 C,0,1.3815295083,1.3640214844,-4.2201758926 H,0,0.7785928629,-1.9602343352,-4.2081522724 H,0,0.5341190107,0.0125757167,-5.6184690021 H,0,1.3500870673,2.1950751214,-4.90289886 H,0,2.1204498111,1.4654583473,-3.4469923303 H,0,1.7767262512,-1.0332796296,-3.0293360306 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6769 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(1,13) 3.1998 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.4571 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.879 calculate D2E/DX2 analytically ! ! R12 R(2,11) 2.6769 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.7769 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7769 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R16 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(3,9) 2.0203 calculate D2E/DX2 analytically ! ! R18 R(3,10) 2.6767 calculate D2E/DX2 analytically ! ! R19 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(3,13) 3.1994 calculate D2E/DX2 analytically ! ! R21 R(3,16) 2.3923 calculate D2E/DX2 analytically ! ! R22 R(4,11) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(5,9) 3.1992 calculate D2E/DX2 analytically ! ! R24 R(5,11) 3.1996 calculate D2E/DX2 analytically ! ! R25 R(6,9) 2.4572 calculate D2E/DX2 analytically ! ! R26 R(7,9) 2.3925 calculate D2E/DX2 analytically ! ! R27 R(7,10) 2.777 calculate D2E/DX2 analytically ! ! R28 R(8,10) 2.7771 calculate D2E/DX2 analytically ! ! R29 R(8,11) 2.3923 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R32 R(9,16) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(10,11) 1.3893 calculate D2E/DX2 analytically ! ! R34 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R35 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R36 R(11,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.0067 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.8798 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 93.8997 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 127.3278 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 113.8218 calculate D2E/DX2 analytically ! ! A6 A(4,1,10) 131.0619 calculate D2E/DX2 analytically ! ! A7 A(4,1,13) 135.9693 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 87.0778 calculate D2E/DX2 analytically ! ! A9 A(8,1,13) 65.4716 calculate D2E/DX2 analytically ! ! A10 A(8,1,14) 82.2453 calculate D2E/DX2 analytically ! ! A11 A(10,1,14) 48.7978 calculate D2E/DX2 analytically ! ! A12 A(11,1,13) 40.5758 calculate D2E/DX2 analytically ! ! A13 A(13,1,14) 48.9099 calculate D2E/DX2 analytically ! ! A14 A(1,2,3) 120.4978 calculate D2E/DX2 analytically ! ! A15 A(1,2,5) 118.1947 calculate D2E/DX2 analytically ! ! A16 A(1,2,9) 96.2319 calculate D2E/DX2 analytically ! ! A17 A(1,2,15) 59.4742 calculate D2E/DX2 analytically ! ! A18 A(1,2,16) 106.9453 calculate D2E/DX2 analytically ! ! A19 A(3,2,5) 118.1889 calculate D2E/DX2 analytically ! ! A20 A(3,2,11) 96.2203 calculate D2E/DX2 analytically ! ! A21 A(3,2,15) 106.9456 calculate D2E/DX2 analytically ! ! A22 A(5,2,10) 122.4647 calculate D2E/DX2 analytically ! ! A23 A(5,2,15) 86.808 calculate D2E/DX2 analytically ! ! A24 A(5,2,16) 86.7978 calculate D2E/DX2 analytically ! ! A25 A(9,2,11) 53.5675 calculate D2E/DX2 analytically ! ! A26 A(9,2,15) 59.4616 calculate D2E/DX2 analytically ! ! A27 A(10,2,15) 44.1461 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1421 calculate D2E/DX2 analytically ! ! A29 A(11,2,16) 59.4555 calculate D2E/DX2 analytically ! ! A30 A(15,2,16) 54.8183 calculate D2E/DX2 analytically ! ! A31 A(2,3,6) 119.0022 calculate D2E/DX2 analytically ! ! A32 A(2,3,7) 118.8613 calculate D2E/DX2 analytically ! ! A33 A(2,3,12) 127.3263 calculate D2E/DX2 analytically ! ! A34 A(2,3,13) 93.9145 calculate D2E/DX2 analytically ! ! A35 A(6,3,7) 113.8189 calculate D2E/DX2 analytically ! ! A36 A(6,3,10) 131.086 calculate D2E/DX2 analytically ! ! A37 A(6,3,12) 87.0872 calculate D2E/DX2 analytically ! ! A38 A(6,3,13) 135.9818 calculate D2E/DX2 analytically ! ! A39 A(6,3,16) 85.5546 calculate D2E/DX2 analytically ! ! A40 A(7,3,12) 82.285 calculate D2E/DX2 analytically ! ! A41 A(7,3,13) 65.4747 calculate D2E/DX2 analytically ! ! A42 A(7,3,16) 122.6877 calculate D2E/DX2 analytically ! ! A43 A(9,3,13) 40.5826 calculate D2E/DX2 analytically ! ! A44 A(10,3,12) 48.7996 calculate D2E/DX2 analytically ! ! A45 A(10,3,16) 49.2364 calculate D2E/DX2 analytically ! ! A46 A(12,3,13) 48.9141 calculate D2E/DX2 analytically ! ! A47 A(12,3,16) 43.5878 calculate D2E/DX2 analytically ! ! A48 A(13,3,16) 64.3862 calculate D2E/DX2 analytically ! ! A49 A(9,5,11) 44.2983 calculate D2E/DX2 analytically ! ! A50 A(2,9,6) 48.7979 calculate D2E/DX2 analytically ! ! A51 A(2,9,7) 49.2309 calculate D2E/DX2 analytically ! ! A52 A(2,9,12) 131.0764 calculate D2E/DX2 analytically ! ! A53 A(3,9,5) 40.588 calculate D2E/DX2 analytically ! ! A54 A(5,9,6) 48.9183 calculate D2E/DX2 analytically ! ! A55 A(5,9,7) 64.3852 calculate D2E/DX2 analytically ! ! A56 A(5,9,10) 93.9103 calculate D2E/DX2 analytically ! ! A57 A(5,9,12) 135.9776 calculate D2E/DX2 analytically ! ! A58 A(5,9,16) 65.4645 calculate D2E/DX2 analytically ! ! A59 A(6,9,7) 43.5854 calculate D2E/DX2 analytically ! ! A60 A(6,9,10) 127.3231 calculate D2E/DX2 analytically ! ! A61 A(6,9,12) 87.0789 calculate D2E/DX2 analytically ! ! A62 A(6,9,16) 82.2684 calculate D2E/DX2 analytically ! ! A63 A(7,9,12) 85.5516 calculate D2E/DX2 analytically ! ! A64 A(7,9,16) 122.6691 calculate D2E/DX2 analytically ! ! A65 A(10,9,12) 119.0069 calculate D2E/DX2 analytically ! ! A66 A(10,9,16) 118.8765 calculate D2E/DX2 analytically ! ! A67 A(12,9,16) 113.813 calculate D2E/DX2 analytically ! ! A68 A(1,10,3) 53.5646 calculate D2E/DX2 analytically ! ! A69 A(1,10,7) 59.4429 calculate D2E/DX2 analytically ! ! A70 A(1,10,9) 96.222 calculate D2E/DX2 analytically ! ! A71 A(2,10,7) 44.1388 calculate D2E/DX2 analytically ! ! A72 A(2,10,8) 44.1409 calculate D2E/DX2 analytically ! ! A73 A(2,10,13) 122.4826 calculate D2E/DX2 analytically ! ! A74 A(3,10,8) 59.4497 calculate D2E/DX2 analytically ! ! A75 A(3,10,11) 96.2319 calculate D2E/DX2 analytically ! ! A76 A(7,10,8) 54.7962 calculate D2E/DX2 analytically ! ! A77 A(7,10,11) 106.9328 calculate D2E/DX2 analytically ! ! A78 A(7,10,13) 86.8112 calculate D2E/DX2 analytically ! ! A79 A(8,10,9) 106.9358 calculate D2E/DX2 analytically ! ! A80 A(8,10,13) 86.8217 calculate D2E/DX2 analytically ! ! A81 A(9,10,11) 120.5109 calculate D2E/DX2 analytically ! ! A82 A(9,10,13) 118.1848 calculate D2E/DX2 analytically ! ! A83 A(11,10,13) 118.1884 calculate D2E/DX2 analytically ! ! A84 A(1,11,5) 40.5809 calculate D2E/DX2 analytically ! ! A85 A(1,11,15) 96.4149 calculate D2E/DX2 analytically ! ! A86 A(2,11,4) 48.7951 calculate D2E/DX2 analytically ! ! A87 A(2,11,8) 49.2336 calculate D2E/DX2 analytically ! ! A88 A(2,11,14) 131.055 calculate D2E/DX2 analytically ! ! A89 A(4,11,5) 48.9131 calculate D2E/DX2 analytically ! ! A90 A(4,11,8) 43.5894 calculate D2E/DX2 analytically ! ! A91 A(4,11,10) 127.3266 calculate D2E/DX2 analytically ! ! A92 A(4,11,14) 87.0726 calculate D2E/DX2 analytically ! ! A93 A(4,11,15) 82.2267 calculate D2E/DX2 analytically ! ! A94 A(5,11,8) 64.3848 calculate D2E/DX2 analytically ! ! A95 A(5,11,10) 93.8965 calculate D2E/DX2 analytically ! ! A96 A(5,11,14) 135.9672 calculate D2E/DX2 analytically ! ! A97 A(5,11,15) 65.4566 calculate D2E/DX2 analytically ! ! A98 A(8,11,14) 85.5209 calculate D2E/DX2 analytically ! ! A99 A(8,11,15) 122.6408 calculate D2E/DX2 analytically ! ! A100 A(10,11,14) 119.0127 calculate D2E/DX2 analytically ! ! A101 A(10,11,15) 118.89 calculate D2E/DX2 analytically ! ! A102 A(14,11,15) 113.8182 calculate D2E/DX2 analytically ! ! A103 A(1,13,3) 44.293 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -177.7608 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,5) -18.0791 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -134.0296 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,15) -85.1594 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,16) -113.65 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) 35.8062 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) -164.5121 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) 79.5374 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,15) 128.4077 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,16) 99.917 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,3) -28.2424 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,5) 131.4393 calculate D2E/DX2 analytically ! ! D13 D(13,1,2,9) 15.4887 calculate D2E/DX2 analytically ! ! D14 D(13,1,2,15) 64.359 calculate D2E/DX2 analytically ! ! D15 D(13,1,2,16) 35.8683 calculate D2E/DX2 analytically ! ! D16 D(14,1,2,3) -67.3037 calculate D2E/DX2 analytically ! ! D17 D(14,1,2,5) 92.378 calculate D2E/DX2 analytically ! ! D18 D(14,1,2,9) -23.5725 calculate D2E/DX2 analytically ! ! D19 D(14,1,2,15) 25.2978 calculate D2E/DX2 analytically ! ! D20 D(14,1,2,16) -3.1929 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,3) 146.0927 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,7) 172.3881 calculate D2E/DX2 analytically ! ! D23 D(4,1,10,9) 123.4945 calculate D2E/DX2 analytically ! ! D24 D(14,1,10,3) 177.5988 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,7) -156.1058 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,9) 155.0006 calculate D2E/DX2 analytically ! ! D27 D(13,1,11,5) -109.1528 calculate D2E/DX2 analytically ! ! D28 D(13,1,11,15) -148.4541 calculate D2E/DX2 analytically ! ! D29 D(2,1,13,3) 14.6877 calculate D2E/DX2 analytically ! ! D30 D(4,1,13,3) 155.024 calculate D2E/DX2 analytically ! ! D31 D(8,1,13,3) -105.3791 calculate D2E/DX2 analytically ! ! D32 D(11,1,13,3) 118.3869 calculate D2E/DX2 analytically ! ! D33 D(14,1,13,3) 153.0168 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,6) 177.7979 calculate D2E/DX2 analytically ! ! D35 D(1,2,3,7) -35.8176 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,12) 67.3324 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,13) 28.2469 calculate D2E/DX2 analytically ! ! D38 D(5,2,3,6) 18.115 calculate D2E/DX2 analytically ! ! D39 D(5,2,3,7) 164.4996 calculate D2E/DX2 analytically ! ! D40 D(5,2,3,12) -92.3505 calculate D2E/DX2 analytically ! ! D41 D(5,2,3,13) -131.436 calculate D2E/DX2 analytically ! ! D42 D(11,2,3,6) 134.0698 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,7) -79.5456 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,12) 23.6043 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) -15.4812 calculate D2E/DX2 analytically ! ! D46 D(15,2,3,6) 113.6962 calculate D2E/DX2 analytically ! ! D47 D(15,2,3,7) -99.9192 calculate D2E/DX2 analytically ! ! D48 D(15,2,3,12) 3.2307 calculate D2E/DX2 analytically ! ! D49 D(15,2,3,13) -35.8548 calculate D2E/DX2 analytically ! ! D50 D(1,2,9,6) -154.969 calculate D2E/DX2 analytically ! ! D51 D(1,2,9,7) -96.0533 calculate D2E/DX2 analytically ! ! D52 D(1,2,9,12) -123.5045 calculate D2E/DX2 analytically ! ! D53 D(11,2,9,6) -177.5587 calculate D2E/DX2 analytically ! ! D54 D(11,2,9,7) -118.643 calculate D2E/DX2 analytically ! ! D55 D(11,2,9,12) -146.0942 calculate D2E/DX2 analytically ! ! D56 D(15,2,9,6) 156.1522 calculate D2E/DX2 analytically ! ! D57 D(15,2,9,7) -144.9321 calculate D2E/DX2 analytically ! ! D58 D(15,2,9,12) -172.3832 calculate D2E/DX2 analytically ! ! D59 D(5,2,10,7) 138.6389 calculate D2E/DX2 analytically ! ! D60 D(5,2,10,8) -138.6434 calculate D2E/DX2 analytically ! ! D61 D(5,2,10,13) 179.9819 calculate D2E/DX2 analytically ! ! D62 D(15,2,10,7) -179.9699 calculate D2E/DX2 analytically ! ! D63 D(15,2,10,8) -97.2522 calculate D2E/DX2 analytically ! ! D64 D(15,2,10,13) -138.6269 calculate D2E/DX2 analytically ! ! D65 D(16,2,10,7) 97.2824 calculate D2E/DX2 analytically ! ! D66 D(16,2,10,8) -179.9998 calculate D2E/DX2 analytically ! ! D67 D(16,2,10,13) 138.6255 calculate D2E/DX2 analytically ! ! D68 D(3,2,11,4) 154.9839 calculate D2E/DX2 analytically ! ! D69 D(3,2,11,8) 96.0625 calculate D2E/DX2 analytically ! ! D70 D(3,2,11,14) 123.4826 calculate D2E/DX2 analytically ! ! D71 D(9,2,11,4) 177.5884 calculate D2E/DX2 analytically ! ! D72 D(9,2,11,8) 118.667 calculate D2E/DX2 analytically ! ! D73 D(9,2,11,14) 146.0871 calculate D2E/DX2 analytically ! ! D74 D(16,2,11,4) -156.1205 calculate D2E/DX2 analytically ! ! D75 D(16,2,11,8) 144.958 calculate D2E/DX2 analytically ! ! D76 D(16,2,11,14) 172.3782 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,5) 109.1799 calculate D2E/DX2 analytically ! ! D78 D(6,3,10,1) -146.1026 calculate D2E/DX2 analytically ! ! D79 D(6,3,10,8) -172.3946 calculate D2E/DX2 analytically ! ! D80 D(6,3,10,11) -123.5211 calculate D2E/DX2 analytically ! ! D81 D(12,3,10,1) -177.5707 calculate D2E/DX2 analytically ! ! D82 D(12,3,10,8) 156.1374 calculate D2E/DX2 analytically ! ! D83 D(12,3,10,11) -154.9891 calculate D2E/DX2 analytically ! ! D84 D(16,3,10,1) -118.6551 calculate D2E/DX2 analytically ! ! D85 D(16,3,10,8) -144.9471 calculate D2E/DX2 analytically ! ! D86 D(16,3,10,11) -96.0736 calculate D2E/DX2 analytically ! ! D87 D(2,3,13,1) -14.6867 calculate D2E/DX2 analytically ! ! D88 D(6,3,13,1) -155.0563 calculate D2E/DX2 analytically ! ! D89 D(7,3,13,1) 105.3516 calculate D2E/DX2 analytically ! ! D90 D(9,3,13,1) -118.3661 calculate D2E/DX2 analytically ! ! D91 D(12,3,13,1) -152.9915 calculate D2E/DX2 analytically ! ! D92 D(16,3,13,1) -103.3601 calculate D2E/DX2 analytically ! ! D93 D(9,3,16,2) 116.2811 calculate D2E/DX2 analytically ! ! D94 D(11,5,9,3) -118.3576 calculate D2E/DX2 analytically ! ! D95 D(11,5,9,6) -152.9765 calculate D2E/DX2 analytically ! ! D96 D(11,5,9,7) -103.3471 calculate D2E/DX2 analytically ! ! D97 D(11,5,9,10) -14.6754 calculate D2E/DX2 analytically ! ! D98 D(11,5,9,12) -155.0415 calculate D2E/DX2 analytically ! ! D99 D(11,5,9,16) 105.3838 calculate D2E/DX2 analytically ! ! D100 D(9,5,11,1) 118.3778 calculate D2E/DX2 analytically ! ! D101 D(9,5,11,4) 153.0036 calculate D2E/DX2 analytically ! ! D102 D(9,5,11,8) 103.369 calculate D2E/DX2 analytically ! ! D103 D(9,5,11,10) 14.6753 calculate D2E/DX2 analytically ! ! D104 D(9,5,11,14) 155.0152 calculate D2E/DX2 analytically ! ! D105 D(9,5,11,15) -105.4071 calculate D2E/DX2 analytically ! ! D106 D(3,7,9,10) -116.2909 calculate D2E/DX2 analytically ! ! D107 D(1,8,10,11) -51.7443 calculate D2E/DX2 analytically ! ! D108 D(5,9,10,1) -15.4944 calculate D2E/DX2 analytically ! ! D109 D(5,9,10,8) -35.8719 calculate D2E/DX2 analytically ! ! D110 D(5,9,10,11) 28.2278 calculate D2E/DX2 analytically ! ! D111 D(5,9,10,13) -131.4624 calculate D2E/DX2 analytically ! ! D112 D(6,9,10,1) 23.5953 calculate D2E/DX2 analytically ! ! D113 D(6,9,10,8) 3.2179 calculate D2E/DX2 analytically ! ! D114 D(6,9,10,11) 67.3175 calculate D2E/DX2 analytically ! ! D115 D(6,9,10,13) -92.3726 calculate D2E/DX2 analytically ! ! D116 D(12,9,10,1) 134.0501 calculate D2E/DX2 analytically ! ! D117 D(12,9,10,8) 113.6727 calculate D2E/DX2 analytically ! ! D118 D(12,9,10,11) 177.7723 calculate D2E/DX2 analytically ! ! D119 D(12,9,10,13) 18.0821 calculate D2E/DX2 analytically ! ! D120 D(16,9,10,1) -79.5417 calculate D2E/DX2 analytically ! ! D121 D(16,9,10,8) -99.9191 calculate D2E/DX2 analytically ! ! D122 D(16,9,10,11) -35.8195 calculate D2E/DX2 analytically ! ! D123 D(16,9,10,13) 164.4904 calculate D2E/DX2 analytically ! ! D124 D(3,10,11,4) -23.5606 calculate D2E/DX2 analytically ! ! D125 D(3,10,11,5) 15.5029 calculate D2E/DX2 analytically ! ! D126 D(3,10,11,14) -134.0148 calculate D2E/DX2 analytically ! ! D127 D(3,10,11,15) 79.5303 calculate D2E/DX2 analytically ! ! D128 D(7,10,11,4) -3.1756 calculate D2E/DX2 analytically ! ! D129 D(7,10,11,5) 35.8878 calculate D2E/DX2 analytically ! ! D130 D(7,10,11,14) -113.6298 calculate D2E/DX2 analytically ! ! D131 D(7,10,11,15) 99.9153 calculate D2E/DX2 analytically ! ! D132 D(9,10,11,4) -67.2876 calculate D2E/DX2 analytically ! ! D133 D(9,10,11,5) -28.2241 calculate D2E/DX2 analytically ! ! D134 D(9,10,11,14) -177.7418 calculate D2E/DX2 analytically ! ! D135 D(9,10,11,15) 35.8034 calculate D2E/DX2 analytically ! ! D136 D(13,10,11,4) 92.4019 calculate D2E/DX2 analytically ! ! D137 D(13,10,11,5) 131.4654 calculate D2E/DX2 analytically ! ! D138 D(13,10,11,14) -18.0523 calculate D2E/DX2 analytically ! ! D139 D(13,10,11,15) -164.5071 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219039 1.778445 -3.058582 2 6 0 -0.233688 0.690757 -2.194481 3 6 0 -0.543630 -0.579283 -2.664803 4 1 0 0.059645 2.744839 -2.676251 5 1 0 0.304196 0.771702 -1.266257 6 1 0 -0.512974 -1.410307 -1.982009 7 1 0 -1.282869 -0.679885 -3.437699 8 1 0 -0.938795 1.818032 -3.855117 9 6 0 1.056988 -0.993757 -3.825842 10 6 0 1.071774 0.093870 -4.690096 11 6 0 1.381530 1.364021 -4.220176 12 1 0 0.778593 -1.960234 -4.208152 13 1 0 0.534119 0.012576 -5.618469 14 1 0 1.350087 2.195075 -4.902899 15 1 0 2.120450 1.465458 -3.446992 16 1 0 1.776726 -1.033280 -3.029336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389228 0.000000 3 C 2.412324 1.389341 0.000000 4 H 1.075992 2.130118 3.378441 0.000000 5 H 2.121259 1.075858 2.121297 2.437450 0.000000 6 H 3.378395 2.130168 1.075987 4.251483 2.437464 7 H 2.705338 2.127212 1.074227 3.756445 3.056312 8 H 1.074282 2.127355 2.705572 1.801549 3.056473 9 C 3.146751 2.676709 2.020341 4.036503 3.199221 10 C 2.676907 2.878993 2.676654 3.479600 3.573697 11 C 2.020611 2.676874 3.146722 2.457181 3.199551 12 H 4.036645 3.479560 2.457077 5.000132 4.042682 13 H 3.199775 3.573955 3.199372 4.043147 4.423900 14 H 2.457080 3.479489 4.036372 2.631623 4.042901 15 H 2.392077 2.776853 3.448204 2.545147 2.921589 16 H 3.448149 2.776878 2.392290 4.164999 2.921430 6 7 8 9 10 6 H 0.000000 7 H 1.801468 0.000000 8 H 3.756598 2.555820 0.000000 9 C 2.457237 2.392510 3.448212 0.000000 10 C 3.479614 2.776966 2.777105 1.389276 0.000000 11 C 4.036760 3.448020 2.392342 2.412457 1.389265 12 H 2.631782 2.546079 4.165255 1.075985 2.130157 13 H 4.042875 2.921764 2.922081 2.121229 1.075899 14 H 5.000138 4.164693 2.545386 3.378552 2.130213 15 H 4.165468 4.023079 3.106421 2.705960 2.127506 16 H 2.545932 3.106891 4.023176 1.074247 2.127333 11 12 13 14 15 11 C 0.000000 12 H 3.378514 0.000000 13 H 2.121258 2.437363 0.000000 14 H 1.075988 4.251573 2.437447 0.000000 15 H 1.074293 3.757035 3.056571 1.801517 0.000000 16 H 2.705796 1.801422 3.056386 3.756931 2.556614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977527 -1.205870 0.256690 2 6 0 -1.412441 0.000439 -0.277747 3 6 0 -0.976582 1.206454 0.256878 4 1 0 -1.301414 -2.125318 -0.198799 5 1 0 -1.804001 0.000702 -1.279821 6 1 0 -1.300304 2.126165 -0.198189 7 1 0 -0.822651 1.277940 1.317612 8 1 0 -0.823369 -1.277879 1.317413 9 6 0 0.977357 1.205927 -0.256837 10 6 0 1.412484 -0.000365 0.277590 11 6 0 0.976792 -1.206530 -0.256636 12 1 0 1.301423 2.125421 0.198415 13 1 0 1.804373 -0.000342 1.279578 14 1 0 1.299971 -2.126152 0.198996 15 1 0 0.822270 -1.278742 -1.317303 16 1 0 0.823196 1.277872 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905283 4.0337257 2.4716252 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7576786665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Allyl\MS_chair_ts_guess_OPT_FREQ.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322442 A.U. after 1 cycles Convg = 0.1060D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.41D-10 9.12D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.36D-10 2.87D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.46D-12 5.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-14 7.86D-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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 299 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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03224 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65469 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88000 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38371 1.40628 1.41954 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61265 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77717 1.95838 2.00062 2.28242 2.30806 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373174 0.438559 -0.112864 0.387644 -0.042377 0.003386 2 C 0.438559 5.303759 0.438340 -0.044491 0.407687 -0.044478 3 C -0.112864 0.438340 5.373142 0.003386 -0.042379 0.387641 4 H 0.387644 -0.044491 0.003386 0.471763 -0.002378 -0.000062 5 H -0.042377 0.407687 -0.042379 -0.002378 0.468743 -0.002378 6 H 0.003386 -0.044478 0.387641 -0.000062 -0.002378 0.471764 7 H 0.000553 -0.049745 0.397072 -0.000042 0.002275 -0.024075 8 H 0.397086 -0.049719 0.000552 -0.024075 0.002274 -0.000042 9 C -0.018447 -0.055821 0.093486 0.000187 0.000217 -0.010557 10 C -0.055783 -0.052670 -0.055830 0.001083 0.000010 0.001083 11 C 0.093151 -0.055793 -0.018451 -0.010543 0.000217 0.000187 12 H 0.000187 0.001084 -0.010556 0.000000 -0.000016 -0.000292 13 H 0.000217 0.000010 0.000217 -0.000016 0.000004 -0.000016 14 H -0.010542 0.001084 0.000187 -0.000292 -0.000016 0.000000 15 H -0.021009 -0.006391 0.000460 -0.000564 0.000398 -0.000011 16 H 0.000460 -0.006386 -0.021006 -0.000011 0.000398 -0.000562 7 8 9 10 11 12 1 C 0.000553 0.397086 -0.018447 -0.055783 0.093151 0.000187 2 C -0.049745 -0.049719 -0.055821 -0.052670 -0.055793 0.001084 3 C 0.397072 0.000552 0.093486 -0.055830 -0.018451 -0.010556 4 H -0.000042 -0.024075 0.000187 0.001083 -0.010543 0.000000 5 H 0.002275 0.002274 0.000217 0.000010 0.000217 -0.000016 6 H -0.024075 -0.000042 -0.010557 0.001083 0.000187 -0.000292 7 H 0.474420 0.001856 -0.020992 -0.006381 0.000461 -0.000562 8 H 0.001856 0.474374 0.000461 -0.006385 -0.020993 -0.000011 9 C -0.020992 0.000461 5.373065 0.438337 -0.112811 0.387641 10 C -0.006381 -0.006385 0.438337 5.303695 0.438584 -0.044480 11 C 0.000461 -0.020993 -0.112811 0.438584 5.373098 0.003385 12 H -0.000562 -0.000011 0.387641 -0.044480 0.003385 0.471758 13 H 0.000398 0.000397 -0.042387 0.407689 -0.042378 -0.002379 14 H -0.000011 -0.000564 0.003384 -0.044481 0.387637 -0.000062 15 H -0.000005 0.000959 0.000558 -0.049702 0.397081 -0.000042 16 H 0.000959 -0.000005 0.397074 -0.049724 0.000556 -0.024080 13 14 15 16 1 C 0.000217 -0.010542 -0.021009 0.000460 2 C 0.000010 0.001084 -0.006391 -0.006386 3 C 0.000217 0.000187 0.000460 -0.021006 4 H -0.000016 -0.000292 -0.000564 -0.000011 5 H 0.000004 -0.000016 0.000398 0.000398 6 H -0.000016 0.000000 -0.000011 -0.000562 7 H 0.000398 -0.000011 -0.000005 0.000959 8 H 0.000397 -0.000564 0.000959 -0.000005 9 C -0.042387 0.003384 0.000558 0.397074 10 C 0.407689 -0.044481 -0.049702 -0.049724 11 C -0.042378 0.387637 0.397081 0.000556 12 H -0.002379 -0.000062 -0.000042 -0.024080 13 H 0.468748 -0.002377 0.002273 0.002274 14 H -0.002377 0.471749 -0.024079 -0.000042 15 H 0.002273 -0.024079 0.474374 0.001853 16 H 0.002274 -0.000042 0.001853 0.474411 Mulliken atomic charges: 1 1 C -0.433395 2 C -0.225030 3 C -0.433398 4 H 0.218412 5 H 0.207321 6 H 0.218410 7 H 0.223819 8 H 0.223836 9 C -0.433395 10 C -0.225046 11 C -0.433388 12 H 0.218425 13 H 0.207327 14 H 0.218426 15 H 0.223846 16 H 0.223830 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008854 2 C -0.017710 3 C 0.008832 9 C 0.008860 10 C -0.017719 11 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084196 2 C -0.212496 3 C 0.084242 4 H 0.018042 5 H 0.027453 6 H 0.017992 7 H -0.009754 8 H -0.009702 9 C 0.084253 10 C -0.212438 11 C 0.084160 12 H 0.018003 13 H 0.027426 14 H 0.018056 15 H -0.009693 16 H -0.009743 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185042 3 C 0.092481 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092513 10 C -0.185011 11 C 0.092523 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6415 ZZ= -36.8763 XY= 0.0027 XZ= 2.0251 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3231 ZZ= 2.0883 XY= 0.0027 XZ= 2.0251 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0028 ZZZ= -0.0001 XYY= -0.0010 XXY= 0.0059 XXZ= 0.0026 XZZ= -0.0016 YZZ= -0.0016 YYZ= -0.0006 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6503 YYYY= -308.2288 ZZZZ= -86.4991 XXXY= 0.0187 XXXZ= 13.2340 YYYX= 0.0050 YYYZ= -0.0040 ZZZX= 2.6541 ZZZY= -0.0011 XXYY= -111.4833 XXZZ= -73.4638 YYZZ= -68.8259 XXYZ= -0.0017 YYXZ= 4.0253 ZZXY= 0.0011 N-N= 2.317576786665D+02 E-N=-1.001855894425D+03 KE= 2.312264015962D+02 Exact polarizability: 64.160 0.002 70.942 5.802 -0.001 49.767 Approx polarizability: 63.867 0.002 69.193 7.398 -0.002 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9109 -0.0009 -0.0007 -0.0003 2.0191 3.7562 Low frequencies --- 5.0362 209.6163 395.9915 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9109 209.6163 395.9915 Red. masses -- 9.8869 2.2191 6.7658 Frc consts -- 3.8969 0.0574 0.6251 IR Inten -- 5.8583 1.5758 0.0000 Raman Activ -- 0.0003 0.0000 16.9216 Depolar (P) -- 0.2845 0.6197 0.3839 Depolar (U) -- 0.4430 0.7652 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 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 0.16 0.02 -0.01 8 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 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 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2010 422.0771 497.0954 Red. masses -- 4.3765 1.9983 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3637 0.0000 Raman Activ -- 17.2201 0.0003 3.8798 Depolar (P) -- 0.7500 0.7178 0.5424 Depolar (U) -- 0.8571 0.8357 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1162 574.8275 876.2145 Red. masses -- 1.5777 2.6376 1.6014 Frc consts -- 0.2593 0.5135 0.7244 IR Inten -- 1.2942 0.0000 170.8754 Raman Activ -- 0.0000 36.2102 0.0502 Depolar (P) -- 0.7201 0.7495 0.7198 Depolar (U) -- 0.8373 0.8568 0.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.38 0.03 0.13 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.36 0.00 0.19 6 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -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 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.30 0.00 0.16 14 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.34 -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 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7027 905.2343 909.6830 Red. masses -- 1.3920 1.1816 1.1447 Frc consts -- 0.6304 0.5705 0.5581 IR Inten -- 0.8912 30.2073 0.0000 Raman Activ -- 9.7077 0.0000 0.7405 Depolar (P) -- 0.7223 0.5685 0.7500 Depolar (U) -- 0.8388 0.7249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 3 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 4 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.21 0.11 -0.26 5 1 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 6 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 7 1 -0.13 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 -0.13 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.33 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 13 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 14 1 -0.33 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 15 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1847 1087.1656 1097.1740 Red. masses -- 1.2973 1.9471 1.2736 Frc consts -- 0.7940 1.3559 0.9033 IR Inten -- 3.4802 0.0004 38.4016 Raman Activ -- 0.0001 36.4134 0.0004 Depolar (P) -- 0.1487 0.1280 0.1536 Depolar (U) -- 0.2589 0.2270 0.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 5 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 6 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 7 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 9 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 10 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 13 1 0.00 -0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 14 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 15 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 16 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4487 1135.3401 1137.3294 Red. masses -- 1.0524 1.7022 1.0261 Frc consts -- 0.7605 1.2928 0.7820 IR Inten -- 0.0003 4.3196 2.7742 Raman Activ -- 3.5598 0.0000 0.0000 Depolar (P) -- 0.7500 0.6172 0.6352 Depolar (U) -- 0.8571 0.7633 0.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 5 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 6 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 -0.23 -0.12 -0.06 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 14 1 0.26 0.16 0.10 -0.32 -0.27 -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 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9278 1222.0196 1247.3722 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0001 0.0000 0.0001 Raman Activ -- 20.9827 12.5991 7.7114 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 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 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 12 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 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 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1670 1367.8554 1391.5212 Red. masses -- 1.3422 1.4596 1.8719 Frc consts -- 1.2698 1.6091 2.1356 IR Inten -- 6.2047 2.9421 0.0000 Raman Activ -- 0.0000 0.0000 23.8790 Depolar (P) -- 0.5307 0.7378 0.2108 Depolar (U) -- 0.6934 0.8491 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8951 1414.3778 1575.2419 Red. masses -- 1.3656 1.9620 1.4005 Frc consts -- 1.6039 2.3125 2.0476 IR Inten -- 0.0000 1.1713 4.9078 Raman Activ -- 26.1200 0.0001 0.0000 Depolar (P) -- 0.7500 0.4060 0.5540 Depolar (U) -- 0.8571 0.5776 0.7130 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 0.02 -0.01 0.02 4 1 -0.04 -0.03 0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 5 1 0.00 0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 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 0.07 -0.20 0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 0.04 0.03 0.08 0.02 -0.01 0.02 12 1 0.04 0.03 -0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 13 1 0.00 -0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 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 -0.07 0.20 -0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9697 1677.7194 1679.4549 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.2009 11.5145 Raman Activ -- 18.3100 0.0020 0.0045 Depolar (P) -- 0.7500 0.7481 0.7470 Depolar (U) -- 0.8571 0.8559 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.33 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 1 0.07 0.19 0.29 0.01 -0.09 -0.30 0.07 0.15 0.32 7 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 8 1 0.08 0.26 0.02 -0.10 -0.33 -0.03 -0.08 -0.34 -0.05 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.05 -0.03 12 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7052 1731.9853 3299.1064 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0280 4.4470 6.8001 IR Inten -- 0.0028 0.0000 18.4484 Raman Activ -- 18.7480 3.3314 1.5626 Depolar (P) -- 0.7470 0.7500 0.7487 Depolar (U) -- 0.8552 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.02 0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.13 0.37 0.19 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.25 6 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.09 -0.25 0.13 7 1 0.07 -0.31 0.04 0.04 -0.32 0.06 -0.03 -0.01 -0.19 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 9 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 -0.01 0.03 0.01 12 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.09 0.26 0.13 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 14 1 0.06 0.15 0.33 0.03 0.02 0.22 0.13 -0.37 0.19 15 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.03 0.01 -0.19 34 35 36 A A A Frequencies -- 3299.6404 3303.8841 3305.9812 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7927 6.8397 6.8071 IR Inten -- 0.6059 0.0704 42.0204 Raman Activ -- 46.9793 147.4456 0.2129 Depolar (P) -- 0.7500 0.2726 0.4315 Depolar (U) -- 0.8571 0.4284 0.6029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.10 -0.30 -0.16 5 1 0.02 0.00 0.05 0.14 0.00 0.36 -0.01 0.00 -0.02 6 1 -0.13 0.37 -0.19 -0.10 0.29 -0.15 0.11 -0.32 0.17 7 1 0.06 0.02 0.36 0.04 0.01 0.22 -0.06 -0.02 -0.34 8 1 -0.04 0.01 -0.27 0.04 -0.01 0.25 0.05 -0.01 0.33 9 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.13 -0.37 -0.20 0.10 0.28 0.14 -0.11 -0.32 -0.17 13 1 0.02 0.00 0.05 -0.14 0.00 -0.36 0.01 0.00 0.02 14 1 0.09 -0.26 0.14 0.10 -0.30 0.16 0.10 -0.30 0.16 15 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.24 -0.05 -0.02 -0.33 16 1 0.06 -0.02 0.36 -0.04 0.01 -0.21 0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.6163 3319.2420 3372.3922 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0490 7.0333 7.4689 IR Inten -- 26.4990 0.1005 6.2969 Raman Activ -- 1.3051 319.9048 0.0898 Depolar (P) -- 0.1190 0.1404 0.5682 Depolar (U) -- 0.2128 0.2463 0.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 0.06 0.03 0.04 0.12 0.06 0.10 0.30 0.14 5 1 0.22 0.00 0.55 0.22 0.00 0.55 0.00 0.00 0.00 6 1 0.02 -0.07 0.04 0.04 -0.13 0.07 -0.10 0.28 -0.14 7 1 -0.03 -0.01 -0.20 -0.05 -0.02 -0.28 -0.06 -0.03 -0.35 8 1 -0.03 0.01 -0.20 -0.05 0.02 -0.27 0.06 -0.03 0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 12 1 0.03 0.09 0.05 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 0.24 0.00 0.60 -0.19 0.00 -0.48 0.00 0.00 0.00 14 1 0.03 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 15 1 -0.04 -0.01 -0.23 0.04 0.01 0.25 -0.06 -0.03 -0.37 16 1 -0.04 0.01 -0.23 0.04 -0.01 0.25 0.06 -0.03 0.35 40 41 42 A A A Frequencies -- 3378.0189 3378.3740 3382.8916 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4935 7.4885 7.4992 IR Inten -- 0.0070 0.0463 43.1885 Raman Activ -- 124.9113 93.3733 0.1091 Depolar (P) -- 0.6426 0.7496 0.7364 Depolar (U) -- 0.7824 0.8569 0.8482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.26 -0.13 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 1 0.09 -0.27 0.13 0.10 -0.29 0.14 -0.09 0.28 -0.14 7 1 0.06 0.03 0.33 0.06 0.03 0.38 -0.06 -0.03 -0.38 8 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.05 0.03 -0.35 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 12 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 13 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 14 1 -0.09 0.27 -0.13 -0.10 0.30 -0.14 -0.09 0.26 -0.12 15 1 -0.05 -0.03 -0.32 -0.06 -0.03 -0.40 -0.05 -0.03 -0.35 16 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14455 447.41297 730.18401 X 0.99990 0.00019 0.01382 Y -0.00019 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59053 4.03373 2.47163 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.7 (Joules/Mol) 95.77096 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.59 569.74 603.14 607.27 715.21 (Kelvin) 759.84 827.05 1260.68 1261.38 1302.43 1308.83 1466.38 1564.19 1578.59 1593.37 1633.50 1636.36 1676.07 1758.21 1794.69 1823.17 1968.04 2002.09 2031.40 2034.97 2266.42 2310.63 2413.86 2416.36 2418.16 2491.94 4746.67 4747.44 4753.55 4756.56 4771.87 4775.64 4852.11 4860.21 4860.72 4867.22 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.356 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814984D-57 -57.088851 -131.451937 Total V=0 0.129320D+14 13.111666 30.190728 Vib (Bot) 0.217350D-69 -69.662841 -160.404619 Vib (Bot) 1 0.947669D+00 -0.023343 -0.053750 Vib (Bot) 2 0.451418D+00 -0.345421 -0.795361 Vib (Bot) 3 0.419122D+00 -0.377659 -0.869592 Vib (Bot) 4 0.415351D+00 -0.381584 -0.878630 Vib (Bot) 5 0.331478D+00 -0.479545 -1.104193 Vib (Bot) 6 0.303360D+00 -0.518041 -1.192834 Vib (Bot) 7 0.266464D+00 -0.574362 -1.322516 Vib (V=0) 0.344886D+01 0.537676 1.238045 Vib (V=0) 1 0.157148D+01 0.196310 0.452020 Vib (V=0) 2 0.117363D+01 0.069531 0.160102 Vib (V=0) 3 0.115243D+01 0.061614 0.141872 Vib (V=0) 4 0.115001D+01 0.060703 0.139773 Vib (V=0) 5 0.109990D+01 0.041352 0.095218 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106657D+01 0.027990 0.064449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050308 -0.000001054 0.000027108 2 6 0.000005867 -0.000000218 -0.000025398 3 6 0.000028398 0.000024417 0.000008923 4 1 -0.000002411 0.000002561 -0.000006436 5 1 -0.000010309 0.000007946 -0.000001961 6 1 0.000013273 -0.000012415 -0.000007339 7 1 0.000002274 -0.000018042 -0.000021438 8 1 0.000021573 -0.000006048 0.000027749 9 6 -0.000041903 -0.000014954 0.000074329 10 6 -0.000001723 0.000081565 -0.000055654 11 6 0.000024726 -0.000039793 0.000017885 12 1 -0.000001287 -0.000003281 -0.000010247 13 1 0.000016817 0.000009443 0.000028601 14 1 0.000012415 -0.000009843 -0.000012727 15 1 -0.000016352 -0.000028337 -0.000043137 16 1 -0.000001050 0.000008053 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081565 RMS 0.000026058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031642 RMS 0.000005741 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 --- -0.02587 0.00140 0.00362 0.00516 0.00573 Eigenvalues --- 0.00618 0.00741 0.00872 0.01100 0.01222 Eigenvalues --- 0.01339 0.01462 0.01484 0.01551 0.01676 Eigenvalues --- 0.01795 0.01854 0.02018 0.02107 0.02293 Eigenvalues --- 0.03181 0.03403 0.03662 0.04250 0.05128 Eigenvalues --- 0.05245 0.05596 0.06973 0.16627 0.19577 Eigenvalues --- 0.19990 0.21855 0.22359 0.23812 0.24537 Eigenvalues --- 0.25401 0.26070 0.27794 0.28541 0.30000 Eigenvalues --- 0.30254 0.31661 Eigenvectors required to have negative eigenvalues: R5 R17 R22 R7 R19 1 -0.29796 0.29068 -0.20169 -0.20016 0.19586 R25 R29 D9 R26 R21 1 0.19526 -0.12621 0.11845 0.11634 0.11591 Angle between quadratic step and forces= 77.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012604 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00001 0.00000 0.00008 0.00008 2.62534 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.03010 -0.00002 0.00000 -0.00008 -0.00008 2.03002 R4 5.05862 0.00000 0.00000 -0.00028 -0.00028 5.05834 R5 3.81840 0.00001 0.00000 -0.00034 -0.00034 3.81806 R6 6.04670 -0.00001 0.00000 -0.00050 -0.00050 6.04620 R7 4.64321 0.00001 0.00000 0.00010 0.00010 4.64331 R8 2.62547 0.00000 0.00000 -0.00014 -0.00014 2.62534 R9 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R10 5.05825 -0.00001 0.00000 0.00010 0.00010 5.05834 R11 5.44051 0.00000 0.00000 0.00004 0.00004 5.44054 R12 5.05856 0.00000 0.00000 -0.00022 -0.00022 5.05834 R13 5.24749 -0.00001 0.00000 0.00004 0.00004 5.24753 R14 5.24754 0.00000 0.00000 -0.00001 -0.00001 5.24753 R15 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R16 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R17 3.81789 -0.00001 0.00000 0.00017 0.00017 3.81806 R18 5.05814 0.00001 0.00000 0.00020 0.00020 5.05834 R19 4.64320 0.00000 0.00000 0.00011 0.00011 4.64331 R20 6.04594 0.00000 0.00000 0.00026 0.00026 6.04620 R21 4.52077 -0.00001 0.00000 -0.00007 -0.00007 4.52070 R22 4.64340 0.00001 0.00000 -0.00009 -0.00009 4.64331 R23 6.04565 -0.00001 0.00000 0.00055 0.00055 6.04620 R24 6.04628 0.00000 0.00000 -0.00008 -0.00008 6.04620 R25 4.64351 -0.00001 0.00000 -0.00020 -0.00020 4.64331 R26 4.52119 -0.00001 0.00000 -0.00049 -0.00049 4.52070 R27 5.24771 0.00000 0.00000 -0.00018 -0.00018 5.24753 R28 5.24797 -0.00001 0.00000 -0.00044 -0.00044 5.24753 R29 4.52087 0.00000 0.00000 -0.00017 -0.00017 4.52070 R30 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R31 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R32 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R33 2.62533 -0.00003 0.00000 0.00001 0.00001 2.62534 R34 2.03315 -0.00002 0.00000 -0.00009 -0.00009 2.03306 R35 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R36 2.03012 -0.00003 0.00000 -0.00010 -0.00010 2.03002 A1 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A2 2.07484 0.00000 0.00000 -0.00010 -0.00010 2.07474 A3 1.63886 0.00000 0.00000 0.00013 0.00013 1.63899 A4 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A5 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98651 A6 2.28746 -0.00001 0.00000 0.00017 0.00017 2.28763 A7 2.37311 -0.00001 0.00000 0.00007 0.00007 2.37318 A8 1.51979 0.00000 0.00000 0.00001 0.00001 1.51981 A9 1.14269 0.00000 0.00000 -0.00010 -0.00010 1.14259 A10 1.43545 0.00000 0.00000 0.00023 0.00023 1.43568 A11 0.85168 -0.00001 0.00000 0.00000 0.00000 0.85169 A12 0.70818 -0.00001 0.00000 0.00008 0.00008 0.70827 A13 0.85364 -0.00001 0.00000 0.00007 0.00007 0.85371 A14 2.10308 0.00000 0.00000 0.00006 0.00006 2.10314 A15 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A16 1.67956 0.00000 0.00000 -0.00013 -0.00013 1.67943 A17 1.03802 0.00000 0.00000 0.00011 0.00011 1.03813 A18 1.86655 0.00000 0.00000 -0.00014 -0.00014 1.86640 A19 2.06278 0.00000 0.00000 0.00004 0.00004 2.06283 A20 1.67936 0.00000 0.00000 0.00007 0.00007 1.67943 A21 1.86655 -0.00001 0.00000 -0.00015 -0.00015 1.86640 A22 2.13741 0.00000 0.00000 0.00025 0.00025 2.13767 A23 1.51509 0.00001 0.00000 0.00012 0.00012 1.51520 A24 1.51491 0.00000 0.00000 0.00029 0.00029 1.51520 A25 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A26 1.03780 -0.00001 0.00000 -0.00019 -0.00019 1.03761 A27 0.77049 -0.00001 0.00000 -0.00009 -0.00009 0.77041 A28 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77041 A29 1.03769 0.00000 0.00000 -0.00008 -0.00008 1.03761 A30 0.95676 -0.00001 0.00000 -0.00025 -0.00025 0.95651 A31 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A32 2.07452 0.00000 0.00000 0.00022 0.00022 2.07474 A33 2.22226 0.00000 0.00000 0.00001 0.00001 2.22228 A34 1.63912 0.00000 0.00000 -0.00012 -0.00012 1.63899 A35 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A36 2.28788 0.00000 0.00000 -0.00025 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0.00000 -0.00010 -0.00010 2.06599 D101 2.67042 0.00000 0.00000 -0.00011 -0.00011 2.67030 D102 1.80413 0.00000 0.00000 -0.00012 -0.00012 1.80401 D103 0.25613 0.00000 0.00000 0.00012 0.00012 0.25625 D104 2.70553 0.00000 0.00000 0.00041 0.00041 2.70594 D105 -1.83970 0.00001 0.00000 0.00055 0.00055 -1.83915 D106 -2.02966 0.00001 0.00000 0.00025 0.00025 -2.02941 D107 -0.90311 0.00000 0.00000 0.00030 0.00030 -0.90281 D108 -0.27043 0.00000 0.00000 0.00007 0.00007 -0.27036 D109 -0.62608 0.00000 0.00000 0.00004 0.00004 -0.62604 D110 0.49267 0.00000 0.00000 0.00014 0.00014 0.49280 D111 -2.29445 0.00000 0.00000 0.00014 0.00014 -2.29431 D112 0.41182 0.00000 0.00000 -0.00016 -0.00016 0.41166 D113 0.05616 0.00000 0.00000 -0.00019 -0.00019 0.05597 D114 1.17491 0.00000 0.00000 -0.00010 -0.00010 1.17482 D115 -1.61221 0.00000 0.00000 -0.00010 -0.00010 -1.61230 D116 2.33961 0.00000 0.00000 -0.00009 -0.00009 2.33952 D117 1.98396 0.00000 0.00000 -0.00012 -0.00012 1.98384 D118 3.10271 0.00000 0.00000 -0.00003 -0.00003 3.10268 D119 0.31559 0.00000 0.00000 -0.00003 -0.00003 0.31556 D120 -1.38826 0.00000 0.00000 0.00007 0.00007 -1.38819 D121 -1.74392 0.00000 0.00000 0.00004 0.00004 -1.74388 D122 -0.62517 0.00000 0.00000 0.00014 0.00014 -0.62503 D123 2.87090 0.00000 0.00000 0.00014 0.00014 2.87103 D124 -0.41121 -0.00001 0.00000 -0.00045 -0.00045 -0.41166 D125 0.27058 0.00000 0.00000 -0.00022 -0.00022 0.27036 D126 -2.33900 0.00000 0.00000 -0.00052 -0.00052 -2.33952 D127 1.38807 0.00000 0.00000 0.00012 0.00012 1.38819 D128 -0.05543 -0.00001 0.00000 -0.00055 -0.00055 -0.05597 D129 0.62636 0.00000 0.00000 -0.00032 -0.00032 0.62604 D130 -1.98321 0.00000 0.00000 -0.00062 -0.00062 -1.98384 D131 1.74385 0.00000 0.00000 0.00002 0.00002 1.74388 D132 -1.17439 0.00000 0.00000 -0.00043 -0.00043 -1.17482 D133 -0.49260 0.00000 0.00000 -0.00020 -0.00020 -0.49280 D134 -3.10218 0.00000 0.00000 -0.00050 -0.00050 -3.10268 D135 0.62489 0.00001 0.00000 0.00014 0.00014 0.62503 D136 1.61272 0.00000 0.00000 -0.00041 -0.00041 1.61230 D137 2.29450 0.00000 0.00000 -0.00019 -0.00019 2.29431 D138 -0.31507 0.00000 0.00000 -0.00049 -0.00049 -0.31556 D139 -2.87119 0.00001 0.00000 0.00016 0.00016 -2.87103 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-3.593445D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.076 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0206 -DE/DX = 0.0 ! ! R6 R(1,13) 3.1998 -DE/DX = 0.0 ! ! R7 R(1,14) 2.4571 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(2,10) 2.879 -DE/DX = 0.0 ! ! R12 R(2,11) 2.6769 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7769 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7769 -DE/DX = 0.0 ! ! R15 R(3,6) 1.076 -DE/DX = 0.0 ! ! R16 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(3,9) 2.0203 -DE/DX = 0.0 ! ! R18 R(3,10) 2.6767 -DE/DX = 0.0 ! ! R19 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R20 R(3,13) 3.1994 -DE/DX = 0.0 ! ! R21 R(3,16) 2.3923 -DE/DX = 0.0 ! ! R22 R(4,11) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,9) 3.1992 -DE/DX = 0.0 ! ! R24 R(5,11) 3.1996 -DE/DX = 0.0 ! ! R25 R(6,9) 2.4572 -DE/DX = 0.0 ! ! R26 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R27 R(7,10) 2.777 -DE/DX = 0.0 ! ! R28 R(8,10) 2.7771 -DE/DX = 0.0 ! ! R29 R(8,11) 2.3923 -DE/DX = 0.0 ! ! R30 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R31 R(9,12) 1.076 -DE/DX = 0.0 ! ! R32 R(9,16) 1.0742 -DE/DX = 0.0 ! ! R33 R(10,11) 1.3893 -DE/DX = 0.0 ! ! R34 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R35 R(11,14) 1.076 -DE/DX = 0.0 ! ! R36 R(11,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.0067 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.8798 -DE/DX = 0.0 ! ! A3 A(2,1,13) 93.8997 -DE/DX = 0.0 ! ! A4 A(2,1,14) 127.3278 -DE/DX = 0.0 ! ! A5 A(4,1,8) 113.8218 -DE/DX = 0.0 ! ! A6 A(4,1,10) 131.0619 -DE/DX = 0.0 ! ! A7 A(4,1,13) 135.9693 -DE/DX = 0.0 ! ! A8 A(4,1,14) 87.0778 -DE/DX = 0.0 ! ! A9 A(8,1,13) 65.4716 -DE/DX = 0.0 ! ! A10 A(8,1,14) 82.2453 -DE/DX = 0.0 ! ! A11 A(10,1,14) 48.7978 -DE/DX = 0.0 ! ! A12 A(11,1,13) 40.5758 -DE/DX = 0.0 ! ! A13 A(13,1,14) 48.9099 -DE/DX = 0.0 ! ! A14 A(1,2,3) 120.4978 -DE/DX = 0.0 ! ! A15 A(1,2,5) 118.1947 -DE/DX = 0.0 ! ! A16 A(1,2,9) 96.2319 -DE/DX = 0.0 ! ! A17 A(1,2,15) 59.4742 -DE/DX = 0.0 ! ! A18 A(1,2,16) 106.9453 -DE/DX = 0.0 ! ! A19 A(3,2,5) 118.1889 -DE/DX = 0.0 ! ! A20 A(3,2,11) 96.2203 -DE/DX = 0.0 ! ! A21 A(3,2,15) 106.9456 -DE/DX = 0.0 ! ! A22 A(5,2,10) 122.4647 -DE/DX = 0.0 ! ! A23 A(5,2,15) 86.808 -DE/DX = 0.0 ! ! A24 A(5,2,16) 86.7978 -DE/DX = 0.0 ! ! A25 A(9,2,11) 53.5675 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4616 -DE/DX = 0.0 ! ! A27 A(10,2,15) 44.1461 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1421 -DE/DX = 0.0 ! ! A29 A(11,2,16) 59.4555 -DE/DX = 0.0 ! ! A30 A(15,2,16) 54.8183 -DE/DX = 0.0 ! ! A31 A(2,3,6) 119.0022 -DE/DX = 0.0 ! ! A32 A(2,3,7) 118.8613 -DE/DX = 0.0 ! ! A33 A(2,3,12) 127.3263 -DE/DX = 0.0 ! ! A34 A(2,3,13) 93.9145 -DE/DX = 0.0 ! ! A35 A(6,3,7) 113.8189 -DE/DX = 0.0 ! ! A36 A(6,3,10) 131.086 -DE/DX = 0.0 ! ! A37 A(6,3,12) 87.0872 -DE/DX = 0.0 ! ! A38 A(6,3,13) 135.9818 -DE/DX = 0.0 ! ! A39 A(6,3,16) 85.5546 -DE/DX = 0.0 ! ! A40 A(7,3,12) 82.285 -DE/DX = 0.0 ! ! A41 A(7,3,13) 65.4747 -DE/DX = 0.0 ! ! A42 A(7,3,16) 122.6877 -DE/DX = 0.0 ! ! A43 A(9,3,13) 40.5826 -DE/DX = 0.0 ! ! A44 A(10,3,12) 48.7996 -DE/DX = 0.0 ! ! A45 A(10,3,16) 49.2364 -DE/DX = 0.0 ! ! A46 A(12,3,13) 48.9141 -DE/DX = 0.0 ! ! A47 A(12,3,16) 43.5878 -DE/DX = 0.0 ! ! A48 A(13,3,16) 64.3862 -DE/DX = 0.0 ! ! A49 A(9,5,11) 44.2983 -DE/DX = 0.0 ! ! A50 A(2,9,6) 48.7979 -DE/DX = 0.0 ! ! A51 A(2,9,7) 49.2309 -DE/DX = 0.0 ! ! A52 A(2,9,12) 131.0764 -DE/DX = 0.0 ! ! A53 A(3,9,5) 40.588 -DE/DX = 0.0 ! ! A54 A(5,9,6) 48.9183 -DE/DX = 0.0 ! ! A55 A(5,9,7) 64.3852 -DE/DX = 0.0 ! ! A56 A(5,9,10) 93.9103 -DE/DX = 0.0 ! ! A57 A(5,9,12) 135.9776 -DE/DX = 0.0 ! ! A58 A(5,9,16) 65.4645 -DE/DX = 0.0 ! ! A59 A(6,9,7) 43.5854 -DE/DX = 0.0 ! ! A60 A(6,9,10) 127.3231 -DE/DX = 0.0 ! ! A61 A(6,9,12) 87.0789 -DE/DX = 0.0 ! ! A62 A(6,9,16) 82.2684 -DE/DX = 0.0 ! ! A63 A(7,9,12) 85.5516 -DE/DX = 0.0 ! ! A64 A(7,9,16) 122.6691 -DE/DX = 0.0 ! ! A65 A(10,9,12) 119.0069 -DE/DX = 0.0 ! ! A66 A(10,9,16) 118.8765 -DE/DX = 0.0 ! ! A67 A(12,9,16) 113.813 -DE/DX = 0.0 ! ! A68 A(1,10,3) 53.5646 -DE/DX = 0.0 ! ! A69 A(1,10,7) 59.4429 -DE/DX = 0.0 ! ! A70 A(1,10,9) 96.222 -DE/DX = 0.0 ! ! A71 A(2,10,7) 44.1388 -DE/DX = 0.0 ! ! A72 A(2,10,8) 44.1409 -DE/DX = 0.0 ! ! A73 A(2,10,13) 122.4826 -DE/DX = 0.0 ! ! A74 A(3,10,8) 59.4497 -DE/DX = 0.0 ! ! A75 A(3,10,11) 96.2319 -DE/DX = 0.0 ! ! A76 A(7,10,8) 54.7962 -DE/DX = 0.0 ! ! A77 A(7,10,11) 106.9328 -DE/DX = 0.0 ! ! A78 A(7,10,13) 86.8112 -DE/DX = 0.0 ! ! A79 A(8,10,9) 106.9358 -DE/DX = 0.0 ! ! A80 A(8,10,13) 86.8217 -DE/DX = 0.0 ! ! A81 A(9,10,11) 120.5109 -DE/DX = 0.0 ! ! A82 A(9,10,13) 118.1848 -DE/DX = 0.0 ! ! A83 A(11,10,13) 118.1884 -DE/DX = 0.0 ! ! A84 A(1,11,5) 40.5809 -DE/DX = 0.0 ! ! A85 A(1,11,15) 96.4149 -DE/DX = 0.0 ! ! A86 A(2,11,4) 48.7951 -DE/DX = 0.0 ! ! A87 A(2,11,8) 49.2336 -DE/DX = 0.0 ! ! A88 A(2,11,14) 131.055 -DE/DX = 0.0 ! ! A89 A(4,11,5) 48.9131 -DE/DX = 0.0 ! ! A90 A(4,11,8) 43.5894 -DE/DX = 0.0 ! ! A91 A(4,11,10) 127.3266 -DE/DX = 0.0 ! ! A92 A(4,11,14) 87.0726 -DE/DX = 0.0 ! ! A93 A(4,11,15) 82.2267 -DE/DX = 0.0 ! ! A94 A(5,11,8) 64.3848 -DE/DX = 0.0 ! ! A95 A(5,11,10) 93.8965 -DE/DX = 0.0 ! ! A96 A(5,11,14) 135.9672 -DE/DX = 0.0 ! ! A97 A(5,11,15) 65.4566 -DE/DX = 0.0 ! ! A98 A(8,11,14) 85.5209 -DE/DX = 0.0 ! ! A99 A(8,11,15) 122.6408 -DE/DX = 0.0 ! ! A100 A(10,11,14) 119.0127 -DE/DX = 0.0 ! ! A101 A(10,11,15) 118.89 -DE/DX = 0.0 ! ! A102 A(14,11,15) 113.8182 -DE/DX = 0.0 ! ! A103 A(1,13,3) 44.293 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -177.7608 -DE/DX = 0.0 ! ! D2 D(4,1,2,5) -18.0791 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -134.0296 -DE/DX = 0.0 ! ! D4 D(4,1,2,15) -85.1594 -DE/DX = 0.0 ! ! D5 D(4,1,2,16) -113.65 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) 35.8062 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -164.5121 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) 79.5374 -DE/DX = 0.0 ! ! D9 D(8,1,2,15) 128.4077 -DE/DX = 0.0 ! ! D10 D(8,1,2,16) 99.917 -DE/DX = 0.0 ! ! D11 D(13,1,2,3) -28.2424 -DE/DX = 0.0 ! ! D12 D(13,1,2,5) 131.4393 -DE/DX = 0.0 ! ! D13 D(13,1,2,9) 15.4887 -DE/DX = 0.0 ! ! D14 D(13,1,2,15) 64.359 -DE/DX = 0.0 ! ! D15 D(13,1,2,16) 35.8683 -DE/DX = 0.0 ! ! D16 D(14,1,2,3) -67.3037 -DE/DX = 0.0 ! ! D17 D(14,1,2,5) 92.378 -DE/DX = 0.0 ! ! D18 D(14,1,2,9) -23.5725 -DE/DX = 0.0 ! ! D19 D(14,1,2,15) 25.2978 -DE/DX = 0.0 ! ! D20 D(14,1,2,16) -3.1929 -DE/DX = 0.0 ! ! D21 D(4,1,10,3) 146.0927 -DE/DX = 0.0 ! ! D22 D(4,1,10,7) 172.3881 -DE/DX = 0.0 ! ! D23 D(4,1,10,9) 123.4945 -DE/DX = 0.0 ! ! D24 D(14,1,10,3) 177.5988 -DE/DX = 0.0 ! ! D25 D(14,1,10,7) -156.1058 -DE/DX = 0.0 ! ! D26 D(14,1,10,9) 155.0006 -DE/DX = 0.0 ! ! D27 D(13,1,11,5) -109.1528 -DE/DX = 0.0 ! ! D28 D(13,1,11,15) -148.4541 -DE/DX = 0.0 ! ! D29 D(2,1,13,3) 14.6877 -DE/DX = 0.0 ! ! D30 D(4,1,13,3) 155.024 -DE/DX = 0.0 ! ! D31 D(8,1,13,3) -105.3791 -DE/DX = 0.0 ! ! D32 D(11,1,13,3) 118.3869 -DE/DX = 0.0 ! ! D33 D(14,1,13,3) 153.0168 -DE/DX = 0.0 ! ! D34 D(1,2,3,6) 177.7979 -DE/DX = 0.0 ! ! D35 D(1,2,3,7) -35.8176 -DE/DX = 0.0 ! ! D36 D(1,2,3,12) 67.3324 -DE/DX = 0.0 ! ! D37 D(1,2,3,13) 28.2469 -DE/DX = 0.0 ! ! D38 D(5,2,3,6) 18.115 -DE/DX = 0.0 ! ! D39 D(5,2,3,7) 164.4996 -DE/DX = 0.0 ! ! D40 D(5,2,3,12) -92.3505 -DE/DX = 0.0 ! ! D41 D(5,2,3,13) -131.436 -DE/DX = 0.0 ! ! D42 D(11,2,3,6) 134.0698 -DE/DX = 0.0 ! ! D43 D(11,2,3,7) -79.5456 -DE/DX = 0.0 ! ! D44 D(11,2,3,12) 23.6043 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) -15.4812 -DE/DX = 0.0 ! ! D46 D(15,2,3,6) 113.6962 -DE/DX = 0.0 ! ! D47 D(15,2,3,7) -99.9192 -DE/DX = 0.0 ! ! D48 D(15,2,3,12) 3.2307 -DE/DX = 0.0 ! ! D49 D(15,2,3,13) -35.8548 -DE/DX = 0.0 ! ! D50 D(1,2,9,6) -154.969 -DE/DX = 0.0 ! ! D51 D(1,2,9,7) -96.0533 -DE/DX = 0.0 ! ! D52 D(1,2,9,12) -123.5045 -DE/DX = 0.0 ! ! D53 D(11,2,9,6) -177.5587 -DE/DX = 0.0 ! ! D54 D(11,2,9,7) -118.643 -DE/DX = 0.0 ! ! D55 D(11,2,9,12) -146.0942 -DE/DX = 0.0 ! ! D56 D(15,2,9,6) 156.1522 -DE/DX = 0.0 ! ! D57 D(15,2,9,7) -144.9321 -DE/DX = 0.0 ! ! D58 D(15,2,9,12) -172.3832 -DE/DX = 0.0 ! ! D59 D(5,2,10,7) 138.6389 -DE/DX = 0.0 ! ! D60 D(5,2,10,8) -138.6434 -DE/DX = 0.0 ! ! D61 D(5,2,10,13) 179.9819 -DE/DX = 0.0 ! ! D62 D(15,2,10,7) -179.9699 -DE/DX = 0.0 ! ! D63 D(15,2,10,8) -97.2522 -DE/DX = 0.0 ! ! D64 D(15,2,10,13) -138.6269 -DE/DX = 0.0 ! ! D65 D(16,2,10,7) 97.2824 -DE/DX = 0.0 ! ! D66 D(16,2,10,8) -179.9998 -DE/DX = 0.0 ! ! D67 D(16,2,10,13) 138.6255 -DE/DX = 0.0 ! ! D68 D(3,2,11,4) 154.9839 -DE/DX = 0.0 ! ! D69 D(3,2,11,8) 96.0625 -DE/DX = 0.0 ! ! D70 D(3,2,11,14) 123.4826 -DE/DX = 0.0 ! ! D71 D(9,2,11,4) 177.5884 -DE/DX = 0.0 ! ! D72 D(9,2,11,8) 118.667 -DE/DX = 0.0 ! ! D73 D(9,2,11,14) 146.0871 -DE/DX = 0.0 ! ! D74 D(16,2,11,4) -156.1205 -DE/DX = 0.0 ! ! D75 D(16,2,11,8) 144.958 -DE/DX = 0.0 ! ! D76 D(16,2,11,14) 172.3782 -DE/DX = 0.0 ! ! D77 D(13,3,9,5) 109.1799 -DE/DX = 0.0 ! ! D78 D(6,3,10,1) -146.1026 -DE/DX = 0.0 ! ! D79 D(6,3,10,8) -172.3946 -DE/DX = 0.0 ! ! D80 D(6,3,10,11) -123.5211 -DE/DX = 0.0 ! ! D81 D(12,3,10,1) -177.5707 -DE/DX = 0.0 ! ! D82 D(12,3,10,8) 156.1374 -DE/DX = 0.0 ! ! D83 D(12,3,10,11) -154.9891 -DE/DX = 0.0 ! ! D84 D(16,3,10,1) -118.6551 -DE/DX = 0.0 ! ! D85 D(16,3,10,8) -144.9471 -DE/DX = 0.0 ! ! D86 D(16,3,10,11) -96.0736 -DE/DX = 0.0 ! ! D87 D(2,3,13,1) -14.6867 -DE/DX = 0.0 ! ! D88 D(6,3,13,1) -155.0563 -DE/DX = 0.0 ! ! D89 D(7,3,13,1) 105.3516 -DE/DX = 0.0 ! ! D90 D(9,3,13,1) -118.3661 -DE/DX = 0.0 ! ! D91 D(12,3,13,1) -152.9915 -DE/DX = 0.0 ! ! D92 D(16,3,13,1) -103.3601 -DE/DX = 0.0 ! ! D93 D(9,3,16,2) 116.2811 -DE/DX = 0.0 ! ! D94 D(11,5,9,3) -118.3576 -DE/DX = 0.0 ! ! D95 D(11,5,9,6) -152.9765 -DE/DX = 0.0 ! ! D96 D(11,5,9,7) -103.3471 -DE/DX = 0.0 ! ! D97 D(11,5,9,10) -14.6754 -DE/DX = 0.0 ! ! D98 D(11,5,9,12) -155.0415 -DE/DX = 0.0 ! ! D99 D(11,5,9,16) 105.3838 -DE/DX = 0.0 ! ! D100 D(9,5,11,1) 118.3778 -DE/DX = 0.0 ! ! D101 D(9,5,11,4) 153.0036 -DE/DX = 0.0 ! ! D102 D(9,5,11,8) 103.369 -DE/DX = 0.0 ! ! D103 D(9,5,11,10) 14.6753 -DE/DX = 0.0 ! ! D104 D(9,5,11,14) 155.0152 -DE/DX = 0.0 ! ! D105 D(9,5,11,15) -105.4071 -DE/DX = 0.0 ! ! D106 D(3,7,9,10) -116.2909 -DE/DX = 0.0 ! ! D107 D(1,8,10,11) -51.7443 -DE/DX = 0.0 ! ! D108 D(5,9,10,1) -15.4944 -DE/DX = 0.0 ! ! D109 D(5,9,10,8) -35.8719 -DE/DX = 0.0 ! ! D110 D(5,9,10,11) 28.2278 -DE/DX = 0.0 ! ! D111 D(5,9,10,13) -131.4624 -DE/DX = 0.0 ! ! D112 D(6,9,10,1) 23.5953 -DE/DX = 0.0 ! ! D113 D(6,9,10,8) 3.2179 -DE/DX = 0.0 ! ! D114 D(6,9,10,11) 67.3175 -DE/DX = 0.0 ! ! D115 D(6,9,10,13) -92.3726 -DE/DX = 0.0 ! ! D116 D(12,9,10,1) 134.0501 -DE/DX = 0.0 ! ! D117 D(12,9,10,8) 113.6727 -DE/DX = 0.0 ! ! D118 D(12,9,10,11) 177.7723 -DE/DX = 0.0 ! ! D119 D(12,9,10,13) 18.0821 -DE/DX = 0.0 ! ! D120 D(16,9,10,1) -79.5417 -DE/DX = 0.0 ! ! D121 D(16,9,10,8) -99.9191 -DE/DX = 0.0 ! ! D122 D(16,9,10,11) -35.8195 -DE/DX = 0.0 ! ! D123 D(16,9,10,13) 164.4904 -DE/DX = 0.0 ! ! D124 D(3,10,11,4) -23.5606 -DE/DX = 0.0 ! ! D125 D(3,10,11,5) 15.5029 -DE/DX = 0.0 ! ! D126 D(3,10,11,14) -134.0148 -DE/DX = 0.0 ! ! D127 D(3,10,11,15) 79.5303 -DE/DX = 0.0 ! ! D128 D(7,10,11,4) -3.1756 -DE/DX = 0.0 ! ! D129 D(7,10,11,5) 35.8878 -DE/DX = 0.0 ! ! D130 D(7,10,11,14) -113.6298 -DE/DX = 0.0 ! ! D131 D(7,10,11,15) 99.9153 -DE/DX = 0.0 ! ! D132 D(9,10,11,4) -67.2876 -DE/DX = 0.0 ! ! D133 D(9,10,11,5) -28.2241 -DE/DX = 0.0 ! ! D134 D(9,10,11,14) -177.7418 -DE/DX = 0.0 ! ! D135 D(9,10,11,15) 35.8034 -DE/DX = 0.0 ! ! D136 D(13,10,11,4) 92.4019 -DE/DX = 0.0 ! ! D137 D(13,10,11,5) 131.4654 -DE/DX = 0.0 ! ! D138 D(13,10,11,14) -18.0523 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 13:47:06 2012.