Entering Link 1 = C:\G09W\l1.exe PID= 3412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Fragment\ChairTSFreq +Opt.chk --------------------------------------------------------------- # opt=(ts,noeigen,modredundant) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.1966 -2.10578 -0.33467 H -0.01042 -1.05192 -0.27524 C 1.52482 -2.50224 -0.41662 H 2.3227 -1.78597 -0.42095 H 1.79133 -3.5408 -0.47817 C -0.88194 -2.98027 -0.32441 H -0.73567 -4.04272 -0.38135 H -1.89076 -2.62287 -0.25952 C 0.56375 -3.81309 -2.57641 H 0.82131 -4.8573 -2.5592 C 1.59568 -2.89251 -2.70175 H 2.61811 -3.20606 -2.77929 H 1.39828 -1.83708 -2.72464 C -0.77878 -3.47435 -2.47181 H -1.09481 -2.44798 -2.48322 H -1.53883 -4.22465 -2.37675 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(1,13) 2.6885 estimate D2E/DX2 ! ! R5 R(1,14) 2.7188 estimate D2E/DX2 ! ! R6 R(1,15) 2.53 estimate D2E/DX2 ! ! R7 R(3,4) 1.0722 estimate D2E/DX2 ! ! R8 R(3,5) 1.074 estimate D2E/DX2 ! ! R9 R(3,9) 2.7031 estimate D2E/DX2 ! ! R10 R(3,11) 2.3193 estimate D2E/DX2 ! ! R11 R(3,12) 2.6968 estimate D2E/DX2 ! ! R12 R(3,13) 2.4053 estimate D2E/DX2 ! ! R13 R(4,11) 2.6372 estimate D2E/DX2 ! ! R14 R(5,9) 2.4462 estimate D2E/DX2 ! ! R15 R(5,11) 2.3244 estimate D2E/DX2 ! ! R16 R(6,7) 1.074 estimate D2E/DX2 ! ! R17 R(6,8) 1.0722 estimate D2E/DX2 ! ! R18 R(6,9) 2.8027 estimate D2E/DX2 ! ! R19 R(6,14) 2.2059 estimate D2E/DX2 ! ! R20 R(6,15) 2.2336 estimate D2E/DX2 ! ! R21 R(6,16) 2.4884 estimate D2E/DX2 ! ! R22 R(7,9) 2.5612 estimate D2E/DX2 ! ! R23 R(7,14) 2.1668 estimate D2E/DX2 ! ! R24 R(8,14) 2.6183 estimate D2E/DX2 ! ! R25 R(9,10) 1.0756 estimate D2E/DX2 ! ! R26 R(9,11) 1.3885 estimate D2E/DX2 ! ! R27 R(9,14) 1.3886 estimate D2E/DX2 ! ! R28 R(11,12) 1.0722 estimate D2E/DX2 ! ! R29 R(11,13) 1.074 estimate D2E/DX2 ! ! R30 R(14,15) 1.074 estimate D2E/DX2 ! ! R31 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8482 estimate D2E/DX2 ! ! A3 A(2,1,13) 92.1332 estimate D2E/DX2 ! ! A4 A(2,1,14) 117.8766 estimate D2E/DX2 ! ! A5 A(2,1,15) 94.6574 estimate D2E/DX2 ! ! A6 A(3,1,6) 124.3053 estimate D2E/DX2 ! ! A7 A(3,1,14) 98.8041 estimate D2E/DX2 ! ! A8 A(3,1,15) 113.5483 estimate D2E/DX2 ! ! A9 A(6,1,13) 114.6257 estimate D2E/DX2 ! ! A10 A(13,1,14) 60.7833 estimate D2E/DX2 ! ! A11 A(13,1,15) 59.1197 estimate D2E/DX2 ! ! A12 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A13 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A14 A(1,3,9) 81.1134 estimate D2E/DX2 ! ! A15 A(1,3,11) 97.7826 estimate D2E/DX2 ! ! A16 A(1,3,12) 120.9309 estimate D2E/DX2 ! ! A17 A(4,3,5) 117.458 estimate D2E/DX2 ! ! A18 A(4,3,9) 125.8239 estimate D2E/DX2 ! ! A19 A(4,3,12) 82.4799 estimate D2E/DX2 ! ! A20 A(4,3,13) 81.4041 estimate D2E/DX2 ! ! A21 A(5,3,12) 66.2228 estimate D2E/DX2 ! ! A22 A(5,3,13) 103.0315 estimate D2E/DX2 ! ! A23 A(9,3,12) 46.9661 estimate D2E/DX2 ! ! A24 A(9,3,13) 49.3607 estimate D2E/DX2 ! ! A25 A(12,3,13) 41.6545 estimate D2E/DX2 ! ! A26 A(1,6,7) 121.1209 estimate D2E/DX2 ! ! A27 A(1,6,8) 121.4215 estimate D2E/DX2 ! ! A28 A(1,6,9) 77.323 estimate D2E/DX2 ! ! A29 A(1,6,16) 120.9231 estimate D2E/DX2 ! ! A30 A(7,6,8) 117.4576 estimate D2E/DX2 ! ! A31 A(7,6,15) 101.39 estimate D2E/DX2 ! ! A32 A(7,6,16) 59.8358 estimate D2E/DX2 ! ! A33 A(8,6,9) 129.2711 estimate D2E/DX2 ! ! A34 A(8,6,15) 83.6492 estimate D2E/DX2 ! ! A35 A(8,6,16) 88.1789 estimate D2E/DX2 ! ! A36 A(9,6,15) 48.9572 estimate D2E/DX2 ! ! A37 A(9,6,16) 47.5352 estimate D2E/DX2 ! ! A38 A(15,6,16) 45.3217 estimate D2E/DX2 ! ! A39 A(3,9,6) 52.9352 estimate D2E/DX2 ! ! A40 A(3,9,7) 62.5528 estimate D2E/DX2 ! ! A41 A(3,9,10) 111.8923 estimate D2E/DX2 ! ! A42 A(3,9,14) 99.5129 estimate D2E/DX2 ! ! A43 A(5,9,6) 62.3903 estimate D2E/DX2 ! ! A44 A(5,9,7) 61.9288 estimate D2E/DX2 ! ! A45 A(5,9,10) 88.5204 estimate D2E/DX2 ! ! A46 A(5,9,14) 113.1686 estimate D2E/DX2 ! ! A47 A(6,9,10) 113.5237 estimate D2E/DX2 ! ! A48 A(6,9,11) 105.0029 estimate D2E/DX2 ! ! A49 A(7,9,10) 91.1883 estimate D2E/DX2 ! ! A50 A(7,9,11) 120.9213 estimate D2E/DX2 ! ! A51 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A52 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A53 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A54 A(4,11,5) 42.8187 estimate D2E/DX2 ! ! A55 A(4,11,9) 113.8901 estimate D2E/DX2 ! ! A56 A(4,11,12) 85.5475 estimate D2E/DX2 ! ! A57 A(4,11,13) 69.9262 estimate D2E/DX2 ! ! A58 A(5,11,12) 84.6844 estimate D2E/DX2 ! ! A59 A(5,11,13) 108.0564 estimate D2E/DX2 ! ! A60 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A61 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A62 A(12,11,13) 117.458 estimate D2E/DX2 ! ! A63 A(1,13,11) 87.9935 estimate D2E/DX2 ! ! A64 A(1,14,7) 50.6929 estimate D2E/DX2 ! ! A65 A(1,14,8) 47.5069 estimate D2E/DX2 ! ! A66 A(1,14,9) 80.5111 estimate D2E/DX2 ! ! A67 A(1,14,16) 122.4699 estimate D2E/DX2 ! ! A68 A(7,14,8) 43.8293 estimate D2E/DX2 ! ! A69 A(7,14,15) 105.4731 estimate D2E/DX2 ! ! A70 A(7,14,16) 75.227 estimate D2E/DX2 ! ! A71 A(8,14,9) 123.6135 estimate D2E/DX2 ! ! A72 A(8,14,15) 64.7371 estimate D2E/DX2 ! ! A73 A(8,14,16) 81.4661 estimate D2E/DX2 ! ! A74 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A75 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A76 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -126.7756 estimate D2E/DX2 ! ! D4 D(2,1,3,11) -100.6517 estimate D2E/DX2 ! ! D5 D(2,1,3,12) -100.7932 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -180.0 estimate D2E/DX2 ! ! D7 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,3,9) 53.2244 estimate D2E/DX2 ! ! D9 D(6,1,3,11) 79.3483 estimate D2E/DX2 ! ! D10 D(6,1,3,12) 79.2068 estimate D2E/DX2 ! ! D11 D(14,1,3,4) 128.0921 estimate D2E/DX2 ! ! D12 D(14,1,3,5) -51.9079 estimate D2E/DX2 ! ! D13 D(14,1,3,9) 1.3165 estimate D2E/DX2 ! ! D14 D(14,1,3,11) 27.4404 estimate D2E/DX2 ! ! D15 D(14,1,3,12) 27.2989 estimate D2E/DX2 ! ! D16 D(15,1,3,4) 109.2933 estimate D2E/DX2 ! ! D17 D(15,1,3,5) -70.7067 estimate D2E/DX2 ! ! D18 D(15,1,3,9) -17.4822 estimate D2E/DX2 ! ! D19 D(15,1,3,11) 8.6417 estimate D2E/DX2 ! ! D20 D(15,1,3,12) 8.5001 estimate D2E/DX2 ! ! D21 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D23 D(2,1,6,9) 128.5269 estimate D2E/DX2 ! ! D24 D(2,1,6,16) 108.8172 estimate D2E/DX2 ! ! D25 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D27 D(3,1,6,9) -51.4731 estimate D2E/DX2 ! ! D28 D(3,1,6,16) -71.1828 estimate D2E/DX2 ! ! D29 D(13,1,6,7) 73.2331 estimate D2E/DX2 ! ! D30 D(13,1,6,8) -106.7669 estimate D2E/DX2 ! ! D31 D(13,1,6,9) 21.76 estimate D2E/DX2 ! ! D32 D(13,1,6,16) 2.0503 estimate D2E/DX2 ! ! D33 D(2,1,13,11) 178.4521 estimate D2E/DX2 ! ! D34 D(6,1,13,11) -59.4547 estimate D2E/DX2 ! ! D35 D(14,1,13,11) -60.5329 estimate D2E/DX2 ! ! D36 D(15,1,13,11) -87.3961 estimate D2E/DX2 ! ! D37 D(2,1,14,7) -137.4306 estimate D2E/DX2 ! ! D38 D(2,1,14,8) -78.3887 estimate D2E/DX2 ! ! D39 D(2,1,14,9) 125.5039 estimate D2E/DX2 ! ! D40 D(2,1,14,16) -113.1543 estimate D2E/DX2 ! ! D41 D(3,1,14,7) 94.4976 estimate D2E/DX2 ! ! D42 D(3,1,14,8) 153.5395 estimate D2E/DX2 ! ! D43 D(3,1,14,9) -2.5679 estimate D2E/DX2 ! ! D44 D(3,1,14,16) 118.7739 estimate D2E/DX2 ! ! D45 D(13,1,14,7) 146.9034 estimate D2E/DX2 ! ! D46 D(13,1,14,8) -154.0547 estimate D2E/DX2 ! ! D47 D(13,1,14,9) 49.8379 estimate D2E/DX2 ! ! D48 D(13,1,14,16) 171.1797 estimate D2E/DX2 ! ! D49 D(1,3,9,6) -24.2556 estimate D2E/DX2 ! ! D50 D(1,3,9,7) -48.4544 estimate D2E/DX2 ! ! D51 D(1,3,9,10) -127.879 estimate D2E/DX2 ! ! D52 D(1,3,9,14) -2.5835 estimate D2E/DX2 ! ! D53 D(4,3,9,6) -146.7952 estimate D2E/DX2 ! ! D54 D(4,3,9,7) -170.9941 estimate D2E/DX2 ! ! D55 D(4,3,9,10) 109.5813 estimate D2E/DX2 ! ! D56 D(4,3,9,14) -125.1232 estimate D2E/DX2 ! ! D57 D(12,3,9,6) -173.3173 estimate D2E/DX2 ! ! D58 D(12,3,9,7) 162.4839 estimate D2E/DX2 ! ! D59 D(12,3,9,10) 83.0593 estimate D2E/DX2 ! ! D60 D(12,3,9,14) -151.6452 estimate D2E/DX2 ! ! D61 D(13,3,9,6) -116.3927 estimate D2E/DX2 ! ! D62 D(13,3,9,7) -140.5915 estimate D2E/DX2 ! ! D63 D(13,3,9,10) 139.9839 estimate D2E/DX2 ! ! D64 D(13,3,9,14) -94.7206 estimate D2E/DX2 ! ! D65 D(3,5,9,11) 61.7511 estimate D2E/DX2 ! ! D66 D(1,6,9,3) 24.5832 estimate D2E/DX2 ! ! D67 D(1,6,9,5) 50.0384 estimate D2E/DX2 ! ! D68 D(1,6,9,10) 125.0013 estimate D2E/DX2 ! ! D69 D(1,6,9,11) -5.0956 estimate D2E/DX2 ! ! D70 D(8,6,9,3) 145.0023 estimate D2E/DX2 ! ! D71 D(8,6,9,5) 170.4575 estimate D2E/DX2 ! ! D72 D(8,6,9,10) -114.5797 estimate D2E/DX2 ! ! D73 D(8,6,9,11) 115.3234 estimate D2E/DX2 ! ! D74 D(15,6,9,3) 119.3304 estimate D2E/DX2 ! ! D75 D(15,6,9,5) 144.7855 estimate D2E/DX2 ! ! D76 D(15,6,9,10) -140.2516 estimate D2E/DX2 ! ! D77 D(15,6,9,11) 89.6515 estimate D2E/DX2 ! ! D78 D(16,6,9,3) -178.5076 estimate D2E/DX2 ! ! D79 D(16,6,9,5) -153.0524 estimate D2E/DX2 ! ! D80 D(16,6,9,10) -78.0896 estimate D2E/DX2 ! ! D81 D(16,6,9,11) 151.8135 estimate D2E/DX2 ! ! D82 D(14,6,15,1) -111.4474 estimate D2E/DX2 ! ! D83 D(6,7,9,14) -64.5638 estimate D2E/DX2 ! ! D84 D(6,9,11,4) 27.6599 estimate D2E/DX2 ! ! D85 D(6,9,11,12) 127.5106 estimate D2E/DX2 ! ! D86 D(6,9,11,13) -52.4894 estimate D2E/DX2 ! ! D87 D(7,9,11,4) 10.2563 estimate D2E/DX2 ! ! D88 D(7,9,11,12) 110.107 estimate D2E/DX2 ! ! D89 D(7,9,11,13) -69.893 estimate D2E/DX2 ! ! D90 D(10,9,11,4) -99.8508 estimate D2E/DX2 ! ! D91 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D92 D(10,9,11,13) 180.0 estimate D2E/DX2 ! ! D93 D(14,9,11,4) 80.1492 estimate D2E/DX2 ! ! D94 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D95 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D96 D(3,9,14,1) 1.3214 estimate D2E/DX2 ! ! D97 D(3,9,14,8) -19.6935 estimate D2E/DX2 ! ! D98 D(3,9,14,15) 58.9281 estimate D2E/DX2 ! ! D99 D(3,9,14,16) -121.0719 estimate D2E/DX2 ! ! D100 D(5,9,14,1) 21.1878 estimate D2E/DX2 ! ! D101 D(5,9,14,8) 0.1729 estimate D2E/DX2 ! ! D102 D(5,9,14,15) 78.7944 estimate D2E/DX2 ! ! D103 D(5,9,14,16) -101.2056 estimate D2E/DX2 ! ! D104 D(10,9,14,1) 122.3933 estimate D2E/DX2 ! ! D105 D(10,9,14,8) 101.3784 estimate D2E/DX2 ! ! D106 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D107 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D108 D(11,9,14,1) -57.6067 estimate D2E/DX2 ! ! D109 D(11,9,14,8) -78.6216 estimate D2E/DX2 ! ! D110 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D111 D(11,9,14,16) 180.0 estimate D2E/DX2 ! ! D112 D(4,11,13,1) -49.0128 estimate D2E/DX2 ! ! D113 D(5,11,13,1) -29.1545 estimate D2E/DX2 ! ! D114 D(9,11,13,1) 57.4289 estimate D2E/DX2 ! ! D115 D(12,11,13,1) -122.5711 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196602 -2.105777 -0.334674 2 1 0 -0.010418 -1.051922 -0.275242 3 6 0 1.524819 -2.502242 -0.416618 4 1 0 2.322705 -1.785973 -0.420954 5 1 0 1.791328 -3.540804 -0.478166 6 6 0 -0.881935 -2.980269 -0.324406 7 1 0 -0.735666 -4.042723 -0.381347 8 1 0 -1.890757 -2.622873 -0.259521 9 6 0 0.563750 -3.813094 -2.576407 10 1 0 0.821307 -4.857301 -2.559205 11 6 0 1.595679 -2.892512 -2.701749 12 1 0 2.618106 -3.206059 -2.779289 13 1 0 1.398279 -1.837080 -2.724643 14 6 0 -0.778784 -3.474349 -2.471813 15 1 0 -1.094814 -2.447978 -2.483220 16 1 0 -1.538835 -4.224649 -2.376745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735711 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.841672 3.639931 2.703086 3.442255 2.446161 10 H 3.593004 4.515436 3.260661 4.032291 2.646663 11 C 2.859967 3.443146 2.319300 2.637237 2.324410 12 H 3.612540 4.221338 2.696821 2.768691 2.467951 13 H 2.688526 2.932655 2.405292 2.482772 2.846721 14 C 2.718774 3.359087 3.236573 4.083610 3.253386 15 H 2.530041 2.828436 3.337104 4.046063 3.680261 16 H 3.416345 4.101045 4.024271 4.968274 3.893871 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.802697 2.561152 3.578994 0.000000 10 H 3.379143 2.798350 4.199584 1.075639 0.000000 11 C 3.434826 3.484597 4.265258 1.388546 2.116688 12 H 4.281088 4.206889 5.197998 2.151751 2.450209 13 H 3.502484 3.861296 4.184741 2.150126 3.079285 14 C 2.205927 2.166785 2.618346 1.388555 2.116715 15 H 2.233636 2.662718 2.368323 2.150131 3.079307 16 H 2.488392 2.158655 2.678092 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735711 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 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 1.295811 0.545256 0.279681 2 1 0 1.764079 0.796085 1.214993 3 6 0 0.509758 1.512665 -0.332120 4 1 0 0.370199 2.480186 0.108456 5 1 0 0.017802 1.318544 -1.266851 6 6 0 1.517122 -0.724645 -0.236515 7 1 0 1.075489 -1.030544 -1.166478 8 1 0 2.133764 -1.436643 0.275808 9 6 0 -1.277125 -0.515230 -0.295182 10 1 0 -1.700744 -0.694271 -1.267546 11 6 0 -1.559870 0.695799 0.322494 12 1 0 -2.179670 1.432632 -0.149317 13 1 0 -1.164496 0.929403 1.293336 14 6 0 -0.483497 -1.510323 0.259822 15 1 0 -0.034343 -1.386934 1.227541 16 1 0 -0.295270 -2.429586 -0.259014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313538 3.6934692 2.3238735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9810362713 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) = -231.575295860 A.U. after 13 cycles Convg = 0.3634D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17566 -11.17339 -11.16865 -11.16738 -11.16087 Alpha occ. eigenvalues -- -11.15914 -1.09198 -1.03432 -0.94815 -0.87628 Alpha occ. eigenvalues -- -0.76645 -0.74815 -0.65720 -0.64306 -0.61131 Alpha occ. eigenvalues -- -0.58482 -0.53955 -0.52415 -0.50969 -0.49990 Alpha occ. eigenvalues -- -0.46192 -0.31548 -0.26620 Alpha virt. eigenvalues -- 0.11897 0.18412 0.27237 0.28213 0.29052 Alpha virt. eigenvalues -- 0.29958 0.32581 0.35311 0.36938 0.37463 Alpha virt. eigenvalues -- 0.38676 0.39227 0.41439 0.53070 0.55215 Alpha virt. eigenvalues -- 0.58569 0.59287 0.86504 0.90115 0.92383 Alpha virt. eigenvalues -- 0.93043 0.99029 1.01878 1.02263 1.05568 Alpha virt. eigenvalues -- 1.06110 1.07230 1.10727 1.16536 1.18462 Alpha virt. eigenvalues -- 1.21324 1.28761 1.30826 1.32153 1.34393 Alpha virt. eigenvalues -- 1.36574 1.37399 1.40864 1.41815 1.42819 Alpha virt. eigenvalues -- 1.48460 1.55729 1.63018 1.64138 1.72946 Alpha virt. eigenvalues -- 1.73799 1.81877 2.02637 2.17894 2.25861 Alpha virt. eigenvalues -- 2.58992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284065 0.404281 0.458800 -0.046774 -0.050872 0.425269 2 H 0.404281 0.453435 -0.037405 -0.001334 0.001813 -0.039674 3 C 0.458800 -0.037405 5.324678 0.391753 0.403085 -0.091501 4 H -0.046774 -0.001334 0.391753 0.459110 -0.020903 0.002326 5 H -0.050872 0.001813 0.403085 -0.020903 0.454018 0.001461 6 C 0.425269 -0.039674 -0.091501 0.002326 0.001461 5.364126 7 H -0.049177 0.001794 0.001827 0.000004 0.001343 0.401962 8 H -0.046585 -0.001228 0.002270 -0.000044 0.000008 0.392049 9 C -0.039428 0.000117 -0.042075 0.000668 -0.008983 -0.034146 10 H 0.000187 0.000002 0.000143 -0.000005 0.000369 0.000240 11 C -0.024553 0.000110 0.042967 -0.002261 -0.014209 -0.009687 12 H 0.000526 -0.000003 -0.002109 -0.000099 -0.000300 0.000026 13 H -0.003424 0.000279 -0.008784 -0.000460 0.000825 0.000188 14 C -0.043728 0.000259 -0.017018 0.000103 0.000370 0.054970 15 H -0.007559 0.000346 0.000561 -0.000001 0.000043 -0.017888 16 H 0.001125 -0.000011 0.000140 0.000000 -0.000003 -0.008304 7 8 9 10 11 12 1 C -0.049177 -0.046585 -0.039428 0.000187 -0.024553 0.000526 2 H 0.001794 -0.001228 0.000117 0.000002 0.000110 -0.000003 3 C 0.001827 0.002270 -0.042075 0.000143 0.042967 -0.002109 4 H 0.000004 -0.000044 0.000668 -0.000005 -0.002261 -0.000099 5 H 0.001343 0.000008 -0.008983 0.000369 -0.014209 -0.000300 6 C 0.401962 0.392049 -0.034146 0.000240 -0.009687 0.000026 7 H 0.448084 -0.020373 -0.007156 0.000461 0.000293 0.000000 8 H -0.020373 0.457394 0.000872 -0.000006 0.000027 0.000000 9 C -0.007156 0.000872 5.298789 0.403820 0.455920 -0.047316 10 H 0.000461 -0.000006 0.403820 0.453412 -0.038375 -0.001247 11 C 0.000293 0.000027 0.455920 -0.038375 5.308531 0.390741 12 H 0.000000 0.000000 -0.047316 -0.001247 0.390741 0.457823 13 H 0.000023 0.000001 -0.049591 0.001806 0.397641 -0.020589 14 C -0.021159 -0.004122 0.430593 -0.039112 -0.091757 0.002312 15 H 0.001201 -0.000897 -0.049378 0.001804 0.001618 0.000007 16 H -0.001945 -0.000117 -0.047292 -0.001218 0.002309 -0.000044 13 14 15 16 1 C -0.003424 -0.043728 -0.007559 0.001125 2 H 0.000279 0.000259 0.000346 -0.000011 3 C -0.008784 -0.017018 0.000561 0.000140 4 H -0.000460 0.000103 -0.000001 0.000000 5 H 0.000825 0.000370 0.000043 -0.000003 6 C 0.000188 0.054970 -0.017888 -0.008304 7 H 0.000023 -0.021159 0.001201 -0.001945 8 H 0.000001 -0.004122 -0.000897 -0.000117 9 C -0.049591 0.430593 -0.049378 -0.047292 10 H 0.001806 -0.039112 0.001804 -0.001218 11 C 0.397641 -0.091757 0.001618 0.002309 12 H -0.020589 0.002312 0.000007 -0.000044 13 H 0.444795 0.001377 0.001365 0.000004 14 C 0.001377 5.381801 0.401374 0.393468 15 H 0.001365 0.401374 0.446378 -0.019860 16 H 0.000004 0.393468 -0.019860 0.460447 Mulliken atomic charges: 1 1 C -0.262152 2 H 0.217218 3 C -0.427330 4 H 0.217916 5 H 0.231934 6 C -0.441417 7 H 0.242818 8 H 0.220752 9 C -0.265413 10 H 0.217719 11 C -0.419314 12 H 0.220270 13 H 0.234545 14 C -0.449731 15 H 0.240884 16 H 0.221302 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044934 3 C 0.022520 6 C 0.022153 9 C -0.047694 11 C 0.035500 14 C 0.012455 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.7910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0516 Y= 0.0097 Z= 0.0413 Tot= 0.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1138 YY= -37.1484 ZZ= -37.7714 XY= -4.0962 XZ= 3.8060 YZ= 1.8791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7692 YY= 2.1961 ZZ= 1.5731 XY= -4.0962 XZ= 3.8060 YZ= 1.8791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2311 YYY= 0.7901 ZZZ= 0.3185 XYY= 0.5399 XXY= 0.8350 XXZ= 0.8467 XZZ= -0.4932 YZZ= -0.1948 YYZ= -0.2228 XYZ= -0.1531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.6170 YYYY= -318.1842 ZZZZ= -88.9213 XXXY= -20.8427 XXXZ= 20.5487 YYYX= -14.7718 YYYZ= 10.1473 ZZZX= 7.6417 ZZZY= 3.9052 XXYY= -122.4540 XXZZ= -81.4394 YYZZ= -70.7549 XXYZ= 2.0938 YYXZ= 6.8774 ZZXY= -1.9780 N-N= 2.279810362713D+02 E-N=-9.940369729406D+02 KE= 2.310917336483D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016031603 -0.005326870 0.037873331 2 1 -0.000152721 0.000472335 -0.001563272 3 6 -0.018279743 -0.001516442 -0.026809485 4 1 0.000180997 -0.000385783 0.005913327 5 1 0.001423170 0.005185354 0.021599864 6 6 0.017279646 -0.008992517 -0.034978399 7 1 -0.000731117 0.003881792 0.029840032 8 1 0.000301393 -0.000400444 0.003519711 9 6 0.001302962 0.008157892 -0.044287701 10 1 0.000517097 -0.000428204 0.001345508 11 6 -0.022570613 -0.004299230 0.033830761 12 1 -0.000469539 -0.000130828 -0.003116138 13 1 0.000137996 -0.004198479 -0.016707045 14 6 0.007405150 0.013600635 0.029617286 15 1 -0.001844248 -0.005744745 -0.025687402 16 1 -0.000532032 0.000125534 -0.010390380 ------------------------------------------------------------------- Cartesian Forces: Max 0.044287701 RMS 0.015654112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015941717 RMS 0.003000376 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02052 0.02084 0.02603 0.03026 0.03141 Eigenvalues --- 0.03385 0.03635 0.03683 0.03807 0.04110 Eigenvalues --- 0.04284 0.04416 0.04525 0.04795 0.05170 Eigenvalues --- 0.05269 0.05471 0.06008 0.06245 0.06401 Eigenvalues --- 0.06861 0.07556 0.08561 0.09393 0.09785 Eigenvalues --- 0.10661 0.10904 0.13049 0.24944 0.26847 Eigenvalues --- 0.27500 0.28137 0.29290 0.29790 0.29888 Eigenvalues --- 0.30981 0.32716 0.33784 0.34798 0.35541 Eigenvalues --- 0.36526 0.36526 Eigenvectors required to have negative eigenvalues: D73 D72 D71 D70 D48 1 -0.25128 -0.21079 -0.20638 -0.18616 0.16313 D44 D46 D40 D42 D34 1 0.16153 0.15071 0.14943 0.14911 -0.14861 RFO step: Lambda0=2.055797665D-02 Lambda=-1.78684232D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.041 Iteration 1 RMS(Cart)= 0.03922489 RMS(Int)= 0.00266189 Iteration 2 RMS(Cart)= 0.00178969 RMS(Int)= 0.00110578 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00110576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00041 0.00000 0.00004 0.00004 2.03271 R2 2.62397 -0.01477 0.00000 0.00571 0.00578 2.62976 R3 2.62399 -0.00607 0.00000 0.00156 0.00262 2.62661 R4 5.08058 -0.00303 0.00000 0.02837 0.02729 5.10787 R5 5.13774 -0.00122 0.00000 0.01562 0.01259 5.15033 R6 4.78108 0.00677 0.00000 0.02384 0.02271 4.80380 R7 2.02622 -0.00095 0.00000 -0.00008 0.00013 2.02635 R8 2.02952 -0.00529 0.00000 0.00900 0.00950 2.03903 R9 5.10809 -0.00218 0.00000 0.00553 0.00273 5.11083 R10 4.38284 -0.00129 0.00000 -0.00823 -0.00793 4.37491 R11 5.09625 -0.00049 0.00000 0.00433 0.00485 5.10110 R12 4.54534 0.00194 0.00000 -0.02350 -0.02176 4.52358 R13 4.98366 0.00283 0.00000 0.00368 0.00398 4.98764 R14 4.62257 0.00559 0.00000 0.01717 0.01611 4.63869 R15 4.39250 0.00278 0.00000 -0.00670 -0.00542 4.38708 R16 2.02954 -0.00644 0.00000 0.01121 0.01314 2.04267 R17 2.02621 0.00109 0.00000 -0.00211 -0.00142 2.02479 R18 5.29633 -0.00661 0.00000 -0.04708 -0.04867 5.24766 R19 4.16860 -0.00205 0.00000 -0.00817 -0.00740 4.16120 R20 4.22096 0.00481 0.00000 -0.01044 -0.00800 4.21296 R21 4.70238 0.00219 0.00000 -0.00114 -0.00174 4.70064 R22 4.83988 0.00486 0.00000 -0.12518 -0.12550 4.71437 R23 4.09463 0.00774 0.00000 -0.01834 -0.01588 4.07875 R24 4.94796 -0.00083 0.00000 -0.00914 -0.00928 4.93868 R25 2.03266 0.00056 0.00000 0.00006 0.00006 2.03272 R26 2.62397 -0.01594 0.00000 -0.00753 -0.00713 2.61684 R27 2.62399 -0.00681 0.00000 -0.00476 -0.00455 2.61943 R28 2.02622 0.00071 0.00000 0.00240 0.00240 2.02863 R29 2.02952 -0.00481 0.00000 -0.01210 -0.01115 2.01837 R30 2.02954 -0.00573 0.00000 -0.00590 -0.00503 2.02451 R31 2.02621 -0.00054 0.00000 0.00119 0.00194 2.02815 A1 2.05681 0.00105 0.00000 0.01457 0.01412 2.07093 A2 2.05684 0.00103 0.00000 0.06540 0.06471 2.12155 A3 1.60803 0.00055 0.00000 -0.01455 -0.01417 1.59385 A4 2.05733 -0.00088 0.00000 -0.01141 -0.01150 2.04583 A5 1.65208 0.00025 0.00000 -0.00675 -0.00564 1.64645 A6 2.16954 -0.00209 0.00000 -0.07997 -0.07886 2.09068 A7 1.72446 -0.00110 0.00000 -0.00132 -0.00055 1.72390 A8 1.98179 -0.00203 0.00000 0.03156 0.03079 2.01258 A9 2.00060 -0.00451 0.00000 0.02436 0.02140 2.02200 A10 1.06087 -0.00389 0.00000 0.03423 0.03390 1.09477 A11 1.03183 -0.00442 0.00000 0.07354 0.07283 1.10467 A12 2.11918 -0.00170 0.00000 0.03808 0.03879 2.15797 A13 2.11398 0.00316 0.00000 -0.00551 -0.00607 2.10791 A14 1.41570 0.00264 0.00000 -0.00261 -0.00450 1.41119 A15 1.70663 -0.00030 0.00000 0.00490 0.00353 1.71016 A16 2.11064 -0.00012 0.00000 0.00457 0.00290 2.11354 A17 2.05003 -0.00146 0.00000 -0.03256 -0.03291 2.01712 A18 2.19604 -0.00087 0.00000 0.00383 0.00407 2.20011 A19 1.43955 0.00201 0.00000 0.00299 0.00298 1.44253 A20 1.42077 0.00190 0.00000 0.00779 0.00785 1.42862 A21 1.15581 0.00189 0.00000 -0.00977 -0.00937 1.14644 A22 1.79824 0.00128 0.00000 -0.00254 -0.00223 1.79601 A23 0.81971 -0.00299 0.00000 -0.00540 -0.00493 0.81478 A24 0.86151 -0.00289 0.00000 0.00196 0.00210 0.86361 A25 0.72701 -0.00169 0.00000 -0.00220 -0.00213 0.72488 A26 2.11396 0.00306 0.00000 -0.03819 -0.03916 2.07480 A27 2.11920 -0.00128 0.00000 0.07887 0.07927 2.19848 A28 1.34954 0.00278 0.00000 0.01636 0.01399 1.36353 A29 2.11051 0.00160 0.00000 0.00828 0.00602 2.11653 A30 2.05002 -0.00178 0.00000 -0.04067 -0.04044 2.00958 A31 1.76959 0.00369 0.00000 -0.00467 -0.00418 1.76540 A32 1.04433 0.00463 0.00000 -0.00594 -0.00552 1.03881 A33 2.25621 -0.00042 0.00000 0.01204 0.00776 2.26397 A34 1.45995 0.00083 0.00000 0.02830 0.02812 1.48808 A35 1.53901 0.00042 0.00000 -0.01706 -0.01744 1.52158 A36 0.85446 -0.00152 0.00000 0.01431 0.01428 0.86874 A37 0.82965 -0.00112 0.00000 -0.01105 -0.01106 0.81859 A38 0.79101 -0.00192 0.00000 0.00777 0.00796 0.79898 A39 0.92389 -0.00364 0.00000 -0.01534 -0.01530 0.90859 A40 1.09175 -0.00424 0.00000 -0.03891 -0.03950 1.05225 A41 1.95289 0.00013 0.00000 0.02420 0.02411 1.97700 A42 1.73683 -0.00272 0.00000 0.00562 0.00628 1.74311 A43 1.08892 -0.00422 0.00000 -0.03353 -0.03342 1.05550 A44 1.08086 -0.00460 0.00000 -0.06931 -0.06976 1.01110 A45 1.54497 0.00103 0.00000 0.02177 0.02177 1.56674 A46 1.97517 -0.00326 0.00000 -0.01953 -0.01942 1.95575 A47 1.98136 -0.00021 0.00000 0.00641 0.00656 1.98792 A48 1.83265 -0.00330 0.00000 0.01014 0.00929 1.84193 A49 1.59154 0.00049 0.00000 -0.00430 -0.00254 1.58899 A50 2.11047 -0.00403 0.00000 -0.02856 -0.03284 2.07763 A51 2.05681 0.00175 0.00000 -0.03870 -0.03861 2.01819 A52 2.05684 0.00100 0.00000 -0.03712 -0.03771 2.01913 A53 2.16954 -0.00275 0.00000 0.07582 0.07632 2.24585 A54 0.74733 -0.00207 0.00000 -0.00631 -0.00649 0.74084 A55 1.98776 0.00260 0.00000 0.00663 0.00511 1.99287 A56 1.49308 0.00021 0.00000 0.00295 0.00307 1.49616 A57 1.22044 0.00144 0.00000 -0.00430 -0.00364 1.21680 A58 1.47802 0.00035 0.00000 -0.00563 -0.00560 1.47243 A59 1.88594 0.00088 0.00000 -0.00452 -0.00412 1.88182 A60 2.11918 -0.00110 0.00000 -0.01480 -0.01394 2.10524 A61 2.11398 0.00474 0.00000 0.01894 0.01785 2.13183 A62 2.05003 -0.00363 0.00000 -0.00414 -0.00392 2.04611 A63 1.53578 -0.00320 0.00000 -0.00820 -0.00924 1.52654 A64 0.88476 -0.00206 0.00000 -0.00951 -0.00906 0.87570 A65 0.82915 -0.00112 0.00000 0.01824 0.01832 0.84747 A66 1.40518 0.00116 0.00000 -0.00475 -0.00658 1.39860 A67 2.13750 0.00111 0.00000 -0.00162 -0.00243 2.13507 A68 0.76497 -0.00176 0.00000 -0.00667 -0.00635 0.75861 A69 1.84085 0.00210 0.00000 0.00601 0.00686 1.84772 A70 1.31296 0.00265 0.00000 0.00093 -0.00021 1.31275 A71 2.15746 0.00007 0.00000 -0.01267 -0.01654 2.14092 A72 1.12987 0.00340 0.00000 0.02559 0.02661 1.15648 A73 1.42185 0.00210 0.00000 -0.01319 -0.01374 1.40811 A74 2.11396 0.00124 0.00000 0.03335 0.03236 2.14631 A75 2.11920 -0.00114 0.00000 -0.06407 -0.06369 2.05552 A76 2.05002 -0.00010 0.00000 0.03071 0.03083 2.08086 D1 0.00000 0.00172 0.00000 0.05407 0.05376 0.05376 D2 3.14159 -0.00365 0.00000 0.03177 0.03176 -3.10983 D3 -2.21265 0.00150 0.00000 0.04121 0.04084 -2.17181 D4 -1.75670 -0.00068 0.00000 0.03364 0.03330 -1.72340 D5 -1.75917 0.00026 0.00000 0.01892 0.01833 -1.74085 D6 3.14159 -0.00052 0.00000 0.06297 0.06114 -3.08045 D7 0.00000 -0.00589 0.00000 0.04067 0.03914 0.03914 D8 0.92894 -0.00074 0.00000 0.05011 0.04822 0.97716 D9 1.38489 -0.00291 0.00000 0.04254 0.04069 1.42558 D10 1.38242 -0.00198 0.00000 0.02782 0.02571 1.40813 D11 2.23563 0.00036 0.00000 0.04725 0.04714 2.28277 D12 -0.90596 -0.00501 0.00000 0.02495 0.02514 -0.88082 D13 0.02298 0.00014 0.00000 0.03439 0.03422 0.05720 D14 0.47893 -0.00203 0.00000 0.02682 0.02669 0.50561 D15 0.47646 -0.00110 0.00000 0.01211 0.01171 0.48817 D16 1.90753 0.00127 0.00000 0.07717 0.07859 1.98612 D17 -1.23406 -0.00409 0.00000 0.05486 0.05659 -1.17747 D18 -0.30512 0.00106 0.00000 0.06431 0.06567 -0.23946 D19 0.15083 -0.00112 0.00000 0.05674 0.05813 0.20896 D20 0.14836 -0.00019 0.00000 0.04202 0.04316 0.19151 D21 -3.14159 0.00542 0.00000 -0.05672 -0.05792 3.08367 D22 0.00000 -0.00322 0.00000 -0.08537 -0.08647 -0.08647 D23 2.24322 -0.00231 0.00000 -0.04553 -0.04584 2.19738 D24 1.89922 -0.00234 0.00000 -0.03661 -0.03644 1.86278 D25 0.00000 0.00766 0.00000 -0.06562 -0.06553 -0.06553 D26 3.14159 -0.00099 0.00000 -0.09427 -0.09408 3.04752 D27 -0.89838 -0.00007 0.00000 -0.05443 -0.05344 -0.95182 D28 -1.24237 -0.00010 0.00000 -0.04551 -0.04405 -1.28642 D29 1.27816 0.00716 0.00000 -0.09635 -0.09909 1.17907 D30 -1.86343 -0.00149 0.00000 -0.12499 -0.12764 -1.99108 D31 0.37978 -0.00057 0.00000 -0.08515 -0.08701 0.29277 D32 0.03578 -0.00060 0.00000 -0.07623 -0.07761 -0.04183 D33 3.11458 0.00107 0.00000 0.06027 0.06051 -3.10810 D34 -1.03768 0.00107 0.00000 0.13527 0.13498 -0.90270 D35 -1.05650 0.00083 0.00000 0.04593 0.04606 -1.01044 D36 -1.52535 0.00106 0.00000 0.06065 0.06113 -1.46422 D37 -2.39862 0.00031 0.00000 -0.11375 -0.11347 -2.51208 D38 -1.36814 -0.00054 0.00000 -0.12509 -0.12514 -1.49328 D39 2.19046 -0.00044 0.00000 -0.05655 -0.05654 2.13391 D40 -1.97492 -0.00085 0.00000 -0.13684 -0.13718 -2.11210 D41 1.64929 0.00036 0.00000 -0.12446 -0.12412 1.52518 D42 2.67977 -0.00049 0.00000 -0.13580 -0.13578 2.54399 D43 -0.04482 -0.00039 0.00000 -0.06727 -0.06719 -0.11201 D44 2.07300 -0.00080 0.00000 -0.14756 -0.14783 1.92516 D45 2.56395 0.00163 0.00000 -0.12600 -0.12540 2.43855 D46 -2.68876 0.00078 0.00000 -0.13734 -0.13707 -2.82583 D47 0.86984 0.00088 0.00000 -0.06881 -0.06847 0.80136 D48 2.98765 0.00047 0.00000 -0.14910 -0.14911 2.83853 D49 -0.42334 -0.00115 0.00000 -0.05095 -0.05081 -0.47415 D50 -0.84569 -0.00157 0.00000 -0.07873 -0.07876 -0.92445 D51 -2.23191 0.00004 0.00000 -0.03914 -0.03882 -2.27073 D52 -0.04509 -0.00038 0.00000 -0.06780 -0.06791 -0.11300 D53 -2.56206 -0.00076 0.00000 -0.09814 -0.09783 -2.65989 D54 -2.98441 -0.00119 0.00000 -0.12593 -0.12578 -3.11019 D55 1.91255 0.00043 0.00000 -0.08633 -0.08583 1.82672 D56 -2.18381 0.00001 0.00000 -0.11499 -0.11492 -2.29873 D57 -3.02496 -0.00096 0.00000 -0.07698 -0.07680 -3.10175 D58 2.83588 -0.00139 0.00000 -0.10476 -0.10475 2.73113 D59 1.44966 0.00023 0.00000 -0.06517 -0.06480 1.38486 D60 -2.64671 -0.00019 0.00000 -0.09382 -0.09389 -2.74060 D61 -2.03144 -0.00053 0.00000 -0.07896 -0.07900 -2.11044 D62 -2.45378 -0.00095 0.00000 -0.10674 -0.10696 -2.56074 D63 2.44318 0.00066 0.00000 -0.06715 -0.06701 2.37617 D64 -1.65319 0.00024 0.00000 -0.09581 -0.09610 -1.74928 D65 1.07776 -0.00149 0.00000 0.00641 0.00738 1.08514 D66 0.42906 -0.00044 0.00000 0.05059 0.05028 0.47934 D67 0.87334 -0.00019 0.00000 0.06903 0.06888 0.94222 D68 2.18168 -0.00124 0.00000 0.07272 0.07239 2.25408 D69 -0.08893 -0.00075 0.00000 0.11057 0.11070 0.02176 D70 2.53077 0.00005 0.00000 0.16991 0.16973 2.70050 D71 2.97504 0.00030 0.00000 0.18836 0.18834 -3.11981 D72 -1.99979 -0.00075 0.00000 0.19204 0.19184 -1.80795 D73 2.01277 -0.00025 0.00000 0.22989 0.23015 2.24292 D74 2.08271 0.00084 0.00000 0.05047 0.05034 2.13305 D75 2.52698 0.00110 0.00000 0.06892 0.06894 2.59593 D76 -2.44785 0.00005 0.00000 0.07260 0.07245 -2.37540 D77 1.56471 0.00054 0.00000 0.11046 0.11076 1.67547 D78 -3.11555 -0.00051 0.00000 0.05901 0.05871 -3.05683 D79 -2.67127 -0.00025 0.00000 0.07745 0.07732 -2.59395 D80 -1.36292 -0.00130 0.00000 0.08114 0.08083 -1.28210 D81 2.64965 -0.00081 0.00000 0.11899 0.11913 2.76878 D82 -1.94512 -0.00078 0.00000 0.00461 0.00601 -1.93912 D83 -1.12685 0.00110 0.00000 0.04309 0.04262 -1.08423 D84 0.48276 -0.00063 0.00000 -0.04911 -0.04964 0.43311 D85 2.22548 0.00084 0.00000 -0.04889 -0.04992 2.17556 D86 -0.91611 -0.00541 0.00000 -0.05396 -0.05419 -0.97030 D87 0.17901 0.00022 0.00000 -0.09840 -0.09542 0.08359 D88 1.92173 0.00169 0.00000 -0.09818 -0.09570 1.82603 D89 -1.21986 -0.00455 0.00000 -0.10325 -0.09996 -1.31983 D90 -1.74272 0.00123 0.00000 -0.03787 -0.03819 -1.78092 D91 0.00000 0.00270 0.00000 -0.03764 -0.03847 -0.03847 D92 3.14159 -0.00355 0.00000 -0.04271 -0.04273 3.09886 D93 1.39887 -0.00108 0.00000 -0.04136 -0.04304 1.35583 D94 3.14159 0.00039 0.00000 -0.04113 -0.04331 3.09828 D95 0.00000 -0.00585 0.00000 -0.04621 -0.04758 -0.04758 D96 0.02306 0.00007 0.00000 0.03465 0.03466 0.05773 D97 -0.34372 0.00037 0.00000 -0.02797 -0.02716 -0.37088 D98 1.02849 0.00549 0.00000 0.01759 0.01675 1.04524 D99 -2.11310 -0.00175 0.00000 0.05166 0.05095 -2.06216 D100 0.36980 -0.00101 0.00000 0.05462 0.05388 0.42368 D101 0.00302 -0.00071 0.00000 -0.00799 -0.00795 -0.00493 D102 1.37522 0.00441 0.00000 0.03757 0.03597 1.41119 D103 -1.76637 -0.00283 0.00000 0.07164 0.07016 -1.69621 D104 2.13617 -0.00121 0.00000 0.04966 0.04950 2.18566 D105 1.76939 -0.00092 0.00000 -0.01296 -0.01233 1.75706 D106 3.14159 0.00421 0.00000 0.03261 0.03158 -3.11001 D107 0.00000 -0.00303 0.00000 0.06667 0.06578 0.06578 D108 -1.00543 0.00110 0.00000 0.05316 0.05434 -0.95108 D109 -1.37221 0.00139 0.00000 -0.00946 -0.00749 -1.37969 D110 0.00000 0.00652 0.00000 0.03610 0.03643 0.03643 D111 3.14159 -0.00072 0.00000 0.07017 0.07062 -3.07097 D112 -0.85543 0.00350 0.00000 -0.00867 -0.00862 -0.86406 D113 -0.50884 -0.00005 0.00000 -0.02235 -0.02239 -0.53123 D114 1.00232 0.00637 0.00000 -0.00689 -0.00807 0.99426 D115 -2.13927 0.00037 0.00000 -0.01177 -0.01219 -2.15146 Item Value Threshold Converged? Maximum Force 0.015942 0.000450 NO RMS Force 0.003000 0.000300 NO Maximum Displacement 0.228715 0.001800 NO RMS Displacement 0.039451 0.001200 NO Predicted change in Energy= 8.638759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178902 -2.045573 -0.363492 2 1 0 -0.009797 -0.986726 -0.346582 3 6 0 1.497487 -2.487732 -0.412463 4 1 0 2.345363 -1.831790 -0.386603 5 1 0 1.725053 -3.541392 -0.460093 6 6 0 -0.858516 -2.969962 -0.328706 7 1 0 -0.622720 -4.022294 -0.402344 8 1 0 -1.898995 -2.743904 -0.208906 9 6 0 0.535834 -3.760875 -2.596228 10 1 0 0.775441 -4.809317 -2.616881 11 6 0 1.614879 -2.897827 -2.687929 12 1 0 2.617215 -3.278952 -2.737730 13 1 0 1.493352 -1.837061 -2.716105 14 6 0 -0.810696 -3.454522 -2.476210 15 1 0 -1.181953 -2.449591 -2.472264 16 1 0 -1.499481 -4.268086 -2.351464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075662 0.000000 3 C 1.391607 2.128207 0.000000 4 H 2.177106 2.502501 1.072298 0.000000 5 H 2.153461 3.090131 1.079006 1.820145 0.000000 6 C 1.389943 2.157282 2.406306 3.400533 2.649269 7 H 2.133433 3.097330 2.617300 3.688912 2.397216 8 H 2.197548 2.583736 3.412205 4.344893 3.719248 9 C 2.838093 3.613104 2.704533 3.446477 2.454686 10 H 3.615508 4.514759 3.281854 4.037879 2.676029 11 C 2.862058 3.431295 2.315104 2.639345 2.321544 12 H 3.619889 4.227656 2.699386 2.774163 2.460174 13 H 2.702969 2.932092 2.393775 2.480429 2.836904 14 C 2.725439 3.356601 3.243677 4.118303 3.240725 15 H 2.542061 2.834157 3.379886 4.144106 3.700209 16 H 3.421778 4.123836 3.988884 4.957725 3.808279 6 7 8 9 10 6 C 0.000000 7 H 1.080937 0.000000 8 H 1.071471 1.816749 0.000000 9 C 2.776943 2.494738 3.558360 0.000000 10 H 3.359879 2.734673 4.149323 1.075671 0.000000 11 C 3.418892 3.390454 4.303087 1.384774 2.088899 12 H 4.240233 4.062483 5.203592 2.141125 2.397656 13 H 3.537573 3.821845 4.314676 2.152272 3.059338 14 C 2.202012 2.158384 2.613434 1.386145 2.090714 15 H 2.229403 2.659080 2.392396 2.164630 3.069301 16 H 2.487471 2.151324 2.659567 2.111795 2.353433 11 12 13 14 15 11 C 0.000000 12 H 1.073504 0.000000 13 H 1.068077 1.828274 0.000000 14 C 2.497629 3.442352 2.825309 0.000000 15 H 2.840721 3.897689 2.755342 1.071324 0.000000 16 H 3.419073 4.251443 3.872970 1.073253 1.849957 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 1.307795 0.512299 0.327555 2 1 0 1.743020 0.755143 1.280789 3 6 0 0.561233 1.483901 -0.332145 4 1 0 0.431887 2.483614 0.033459 5 1 0 0.085114 1.267919 -1.276029 6 6 0 1.483043 -0.737496 -0.254889 7 1 0 0.981856 -0.953507 -1.187935 8 1 0 2.101252 -1.526782 0.123127 9 6 0 -1.283065 -0.492504 -0.249148 10 1 0 -1.739847 -0.687930 -1.203206 11 6 0 -1.543910 0.753453 0.295968 12 1 0 -2.136515 1.471151 -0.238955 13 1 0 -1.174857 1.042423 1.255699 14 6 0 -0.508176 -1.519122 0.267573 15 1 0 -0.023285 -1.460494 1.221082 16 1 0 -0.370139 -2.394722 -0.337523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5251246 3.7122844 2.3293590 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 228.1601692690 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) = -231.571567636 A.U. after 13 cycles Convg = 0.3340D-08 -V/T = 2.0021 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 0.020543918 -0.013369618 0.039823241 2 1 -0.002891172 -0.001757730 0.000437718 3 6 -0.012691370 -0.002674553 -0.027730014 4 1 -0.002414445 0.002883860 0.003526316 5 1 -0.001661463 0.008015276 0.022649213 6 6 0.013820021 -0.015042217 -0.035243735 7 1 -0.000517413 0.008107282 0.032060777 8 1 0.001526297 0.006344403 0.001286114 9 6 0.007092495 -0.001296163 -0.044266244 10 1 0.000623144 -0.002129931 0.003074628 11 6 -0.023452707 -0.000812503 0.031510112 12 1 -0.001234209 0.000239793 -0.004279149 13 1 -0.000686880 0.000372020 -0.015981839 14 6 0.010181210 0.011941318 0.030563744 15 1 -0.003027985 -0.004620608 -0.025325014 16 1 -0.005209442 0.003799370 -0.012105865 ------------------------------------------------------------------- Cartesian Forces: Max 0.044266244 RMS 0.016089167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015695972 RMS 0.003075649 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 --- 0.00810 0.02091 0.02595 0.02928 0.03129 Eigenvalues --- 0.03435 0.03628 0.03703 0.03827 0.04090 Eigenvalues --- 0.04266 0.04397 0.04519 0.04773 0.05154 Eigenvalues --- 0.05237 0.05499 0.06037 0.06161 0.06375 Eigenvalues --- 0.07014 0.07591 0.08542 0.09318 0.09933 Eigenvalues --- 0.10680 0.10984 0.13117 0.25194 0.26446 Eigenvalues --- 0.27258 0.28226 0.29115 0.29506 0.30062 Eigenvalues --- 0.30877 0.32541 0.33714 0.34418 0.35834 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D73 D72 D71 D70 D34 1 -0.24773 -0.21261 -0.20090 -0.17937 -0.16411 D30 D46 R22 D48 D42 1 0.15402 0.15322 0.14826 0.14816 0.14587 RFO step: Lambda0=1.262137934D-02 Lambda=-1.81903597D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03520268 RMS(Int)= 0.00208231 Iteration 2 RMS(Cart)= 0.00134589 RMS(Int)= 0.00099796 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00099796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00122 0.00000 -0.00525 -0.00525 2.02745 R2 2.62976 -0.01570 0.00000 -0.01613 -0.01543 2.61433 R3 2.62661 -0.00739 0.00000 -0.00862 -0.00760 2.61901 R4 5.10787 -0.00261 0.00000 0.04895 0.04875 5.15662 R5 5.15033 -0.00141 0.00000 0.01717 0.01553 5.16587 R6 4.80380 0.00711 0.00000 0.09374 0.09280 4.89660 R7 2.02635 -0.00060 0.00000 -0.00049 -0.00019 2.02616 R8 2.03903 -0.00702 0.00000 -0.00646 -0.00574 2.03329 R9 5.11083 -0.00201 0.00000 0.01886 0.01559 5.12642 R10 4.37491 -0.00120 0.00000 -0.01461 -0.01433 4.36059 R11 5.10110 -0.00051 0.00000 -0.00181 -0.00129 5.09981 R12 4.52358 0.00247 0.00000 -0.00876 -0.00760 4.51598 R13 4.98764 0.00235 0.00000 0.00986 0.01000 4.99764 R14 4.63869 0.00462 0.00000 0.06967 0.06803 4.70671 R15 4.38708 0.00295 0.00000 0.02814 0.02937 4.41645 R16 2.04267 -0.00865 0.00000 -0.00574 -0.00387 2.03880 R17 2.02479 0.00102 0.00000 -0.00048 0.00037 2.02516 R18 5.24766 -0.00582 0.00000 -0.05639 -0.05826 5.18940 R19 4.16120 -0.00215 0.00000 -0.02375 -0.02287 4.13833 R20 4.21296 0.00492 0.00000 0.03626 0.03769 4.25065 R21 4.70064 0.00228 0.00000 0.00426 0.00439 4.70503 R22 4.71437 0.00568 0.00000 -0.06048 -0.06031 4.65406 R23 4.07875 0.00772 0.00000 0.03789 0.04051 4.11926 R24 4.93868 -0.00104 0.00000 -0.01097 -0.01168 4.92699 R25 2.03272 0.00216 0.00000 0.00640 0.00640 2.03912 R26 2.61684 -0.01389 0.00000 -0.01696 -0.01673 2.60011 R27 2.61943 -0.00459 0.00000 -0.00492 -0.00559 2.61384 R28 2.02863 0.00016 0.00000 0.00177 0.00162 2.03025 R29 2.01837 -0.00273 0.00000 -0.00785 -0.00672 2.01166 R30 2.02451 -0.00548 0.00000 -0.01316 -0.01270 2.01181 R31 2.02815 -0.00025 0.00000 0.00206 0.00246 2.03062 A1 2.07093 0.00100 0.00000 0.01834 0.01805 2.08897 A2 2.12155 0.00010 0.00000 0.04750 0.04676 2.16832 A3 1.59385 0.00015 0.00000 -0.01198 -0.01059 1.58327 A4 2.04583 -0.00113 0.00000 -0.02263 -0.02215 2.02368 A5 1.64645 -0.00016 0.00000 -0.01405 -0.01270 1.63374 A6 2.09068 -0.00108 0.00000 -0.06571 -0.06486 2.02582 A7 1.72390 -0.00053 0.00000 0.00035 0.00048 1.72438 A8 2.01258 -0.00172 0.00000 0.02049 0.01939 2.03197 A9 2.02200 -0.00370 0.00000 0.00461 0.00183 2.02383 A10 1.09477 -0.00310 0.00000 0.02815 0.02757 1.12234 A11 1.10467 -0.00406 0.00000 0.05918 0.05829 1.16295 A12 2.15797 -0.00218 0.00000 0.02609 0.02631 2.18427 A13 2.10791 0.00201 0.00000 -0.01057 -0.01135 2.09656 A14 1.41119 0.00274 0.00000 -0.00105 -0.00219 1.40900 A15 1.71016 0.00000 0.00000 0.00560 0.00485 1.71501 A16 2.11354 0.00008 0.00000 0.00499 0.00376 2.11729 A17 2.01712 0.00007 0.00000 -0.01648 -0.01712 2.00000 A18 2.20011 -0.00084 0.00000 0.00695 0.00722 2.20733 A19 1.44253 0.00205 0.00000 0.01562 0.01559 1.45812 A20 1.42862 0.00091 0.00000 0.00337 0.00328 1.43189 A21 1.14644 0.00242 0.00000 0.00953 0.01016 1.15660 A22 1.79601 0.00194 0.00000 0.01894 0.01918 1.81519 A23 0.81478 -0.00283 0.00000 -0.00982 -0.00940 0.80538 A24 0.86361 -0.00203 0.00000 0.00247 0.00262 0.86622 A25 0.72488 -0.00141 0.00000 -0.00392 -0.00387 0.72100 A26 2.07480 0.00225 0.00000 -0.02866 -0.03049 2.04431 A27 2.19848 -0.00219 0.00000 0.05499 0.05458 2.25306 A28 1.36353 0.00276 0.00000 0.02403 0.02257 1.38610 A29 2.11653 0.00208 0.00000 0.01851 0.01714 2.13366 A30 2.00958 -0.00026 0.00000 -0.02832 -0.02900 1.98058 A31 1.76540 0.00404 0.00000 0.02655 0.02717 1.79258 A32 1.03881 0.00544 0.00000 0.03424 0.03490 1.07372 A33 2.26397 -0.00010 0.00000 0.01215 0.00860 2.27257 A34 1.48808 0.00020 0.00000 0.02580 0.02480 1.51288 A35 1.52158 0.00035 0.00000 -0.01104 -0.01166 1.50991 A36 0.86874 -0.00113 0.00000 0.01349 0.01307 0.88182 A37 0.81859 -0.00044 0.00000 -0.00559 -0.00562 0.81297 A38 0.79898 -0.00212 0.00000 -0.00448 -0.00453 0.79445 A39 0.90859 -0.00384 0.00000 -0.01929 -0.01881 0.88978 A40 1.05225 -0.00468 0.00000 -0.04689 -0.04693 1.00532 A41 1.97700 0.00024 0.00000 0.02462 0.02406 2.00106 A42 1.74311 -0.00313 0.00000 -0.00324 -0.00205 1.74105 A43 1.05550 -0.00475 0.00000 -0.04229 -0.04170 1.01380 A44 1.01110 -0.00502 0.00000 -0.07943 -0.07917 0.93193 A45 1.56674 0.00155 0.00000 0.02733 0.02687 1.59361 A46 1.95575 -0.00389 0.00000 -0.03287 -0.03190 1.92385 A47 1.98792 -0.00017 0.00000 0.00335 0.00311 1.99103 A48 1.84193 -0.00377 0.00000 -0.00630 -0.00649 1.83545 A49 1.58899 0.00103 0.00000 -0.00118 0.00031 1.58930 A50 2.07763 -0.00457 0.00000 -0.05322 -0.05574 2.02190 A51 2.01819 0.00238 0.00000 -0.02431 -0.02426 1.99393 A52 2.01913 0.00118 0.00000 -0.03490 -0.03545 1.98368 A53 2.24585 -0.00357 0.00000 0.05911 0.05934 2.30519 A54 0.74084 -0.00191 0.00000 -0.00805 -0.00807 0.73277 A55 1.99287 0.00233 0.00000 0.01629 0.01483 2.00770 A56 1.49616 0.00060 0.00000 0.00992 0.01011 1.50626 A57 1.21680 0.00091 0.00000 -0.00500 -0.00465 1.21216 A58 1.47243 0.00097 0.00000 -0.00425 -0.00392 1.46851 A59 1.88182 0.00032 0.00000 -0.00088 -0.00104 1.88078 A60 2.10524 -0.00167 0.00000 -0.02248 -0.02173 2.08351 A61 2.13183 0.00526 0.00000 0.03648 0.03552 2.16735 A62 2.04611 -0.00361 0.00000 -0.01409 -0.01415 2.03195 A63 1.52654 -0.00374 0.00000 -0.02809 -0.02865 1.49789 A64 0.87570 -0.00293 0.00000 -0.01599 -0.01574 0.85995 A65 0.84747 -0.00156 0.00000 0.00978 0.00993 0.85740 A66 1.39860 0.00097 0.00000 -0.00202 -0.00354 1.39506 A67 2.13507 0.00094 0.00000 0.00686 0.00665 2.14172 A68 0.75861 -0.00180 0.00000 -0.00874 -0.00845 0.75016 A69 1.84772 0.00170 0.00000 0.03030 0.03089 1.87861 A70 1.31275 0.00364 0.00000 0.02049 0.01990 1.33265 A71 2.14092 -0.00024 0.00000 -0.01620 -0.01875 2.12217 A72 1.15648 0.00304 0.00000 0.04490 0.04534 1.20182 A73 1.40811 0.00210 0.00000 -0.00386 -0.00398 1.40412 A74 2.14631 0.00140 0.00000 0.04018 0.03987 2.18618 A75 2.05552 0.00000 0.00000 -0.04253 -0.04209 2.01343 A76 2.08086 -0.00119 0.00000 0.00313 0.00269 2.08355 D1 0.05376 0.00129 0.00000 0.06015 0.05966 0.11342 D2 -3.10983 -0.00411 0.00000 0.00443 0.00388 -3.10595 D3 -2.17181 0.00105 0.00000 0.04424 0.04356 -2.12825 D4 -1.72340 -0.00070 0.00000 0.03245 0.03180 -1.69160 D5 -1.74085 -0.00002 0.00000 0.01367 0.01283 -1.72801 D6 -3.08045 -0.00082 0.00000 0.04074 0.03985 -3.04060 D7 0.03914 -0.00622 0.00000 -0.01498 -0.01593 0.02321 D8 0.97716 -0.00106 0.00000 0.02483 0.02375 1.00091 D9 1.42558 -0.00281 0.00000 0.01304 0.01199 1.43757 D10 1.40813 -0.00213 0.00000 -0.00574 -0.00698 1.40115 D11 2.28277 0.00001 0.00000 0.04242 0.04237 2.32514 D12 -0.88082 -0.00539 0.00000 -0.01330 -0.01341 -0.89423 D13 0.05720 -0.00023 0.00000 0.02651 0.02628 0.08347 D14 0.50561 -0.00198 0.00000 0.01472 0.01451 0.52013 D15 0.48817 -0.00130 0.00000 -0.00406 -0.00445 0.48371 D16 1.98612 0.00048 0.00000 0.06996 0.07084 2.05696 D17 -1.17747 -0.00492 0.00000 0.01424 0.01506 -1.16241 D18 -0.23946 0.00024 0.00000 0.05406 0.05474 -0.18471 D19 0.20896 -0.00151 0.00000 0.04227 0.04298 0.25194 D20 0.19151 -0.00083 0.00000 0.02349 0.02401 0.21553 D21 3.08367 0.00581 0.00000 -0.02027 -0.02232 3.06135 D22 -0.08647 -0.00323 0.00000 -0.10981 -0.11164 -0.19811 D23 2.19738 -0.00198 0.00000 -0.05630 -0.05714 2.14024 D24 1.86278 -0.00263 0.00000 -0.05624 -0.05676 1.80602 D25 -0.06553 0.00798 0.00000 -0.00042 -0.00166 -0.06718 D26 3.04752 -0.00105 0.00000 -0.08996 -0.09097 2.95654 D27 -0.95182 0.00019 0.00000 -0.03646 -0.03647 -0.98829 D28 -1.28642 -0.00045 0.00000 -0.03640 -0.03609 -1.32251 D29 1.17907 0.00854 0.00000 -0.04198 -0.04400 1.13507 D30 -1.99108 -0.00050 0.00000 -0.13152 -0.13332 -2.12439 D31 0.29277 0.00075 0.00000 -0.07802 -0.07882 0.21396 D32 -0.04183 0.00011 0.00000 -0.07795 -0.07843 -0.12026 D33 -3.10810 0.00135 0.00000 0.07420 0.07415 -3.03395 D34 -0.90270 0.00014 0.00000 0.12442 0.12346 -0.77924 D35 -1.01044 0.00080 0.00000 0.04728 0.04750 -0.96295 D36 -1.46422 0.00115 0.00000 0.06368 0.06425 -1.39997 D37 -2.51208 0.00120 0.00000 -0.08974 -0.08943 -2.60151 D38 -1.49328 0.00089 0.00000 -0.09790 -0.09789 -1.59117 D39 2.13391 0.00044 0.00000 -0.04280 -0.04272 2.09120 D40 -2.11210 0.00117 0.00000 -0.09381 -0.09433 -2.20643 D41 1.52518 0.00103 0.00000 -0.09968 -0.09936 1.42582 D42 2.54399 0.00072 0.00000 -0.10784 -0.10782 2.43617 D43 -0.11201 0.00027 0.00000 -0.05273 -0.05265 -0.16466 D44 1.92516 0.00100 0.00000 -0.10374 -0.10425 1.82091 D45 2.43855 0.00229 0.00000 -0.10740 -0.10715 2.33140 D46 -2.82583 0.00198 0.00000 -0.11557 -0.11561 -2.94144 D47 0.80136 0.00153 0.00000 -0.06046 -0.06044 0.74093 D48 2.83853 0.00225 0.00000 -0.11147 -0.11205 2.72649 D49 -0.47415 -0.00061 0.00000 -0.03945 -0.03941 -0.51356 D50 -0.92445 -0.00072 0.00000 -0.06661 -0.06687 -0.99132 D51 -2.27073 0.00079 0.00000 -0.02147 -0.02097 -2.29170 D52 -0.11300 0.00034 0.00000 -0.05307 -0.05300 -0.16599 D53 -2.65989 0.00031 0.00000 -0.07416 -0.07391 -2.73380 D54 -3.11019 0.00020 0.00000 -0.10131 -0.10138 3.07162 D55 1.82672 0.00171 0.00000 -0.05617 -0.05548 1.77124 D56 -2.29873 0.00127 0.00000 -0.08777 -0.08750 -2.38624 D57 -3.10175 -0.00045 0.00000 -0.07347 -0.07355 3.10788 D58 2.73113 -0.00055 0.00000 -0.10063 -0.10101 2.63012 D59 1.38486 0.00095 0.00000 -0.05548 -0.05512 1.32974 D60 -2.74060 0.00051 0.00000 -0.08709 -0.08714 -2.82774 D61 -2.11044 -0.00017 0.00000 -0.07651 -0.07692 -2.18736 D62 -2.56074 -0.00028 0.00000 -0.10367 -0.10438 -2.66512 D63 2.37617 0.00123 0.00000 -0.05853 -0.05849 2.31768 D64 -1.74928 0.00078 0.00000 -0.09013 -0.09051 -1.83979 D65 1.08514 -0.00228 0.00000 -0.00832 -0.00725 1.07789 D66 0.47934 -0.00109 0.00000 0.03576 0.03548 0.51481 D67 0.94222 -0.00102 0.00000 0.05236 0.05198 0.99420 D68 2.25408 -0.00178 0.00000 0.05981 0.05943 2.31350 D69 0.02176 -0.00181 0.00000 0.09391 0.09350 0.11527 D70 2.70050 -0.00165 0.00000 0.13576 0.13562 2.83612 D71 -3.11981 -0.00158 0.00000 0.15236 0.15213 -2.96767 D72 -1.80795 -0.00234 0.00000 0.15981 0.15957 -1.64837 D73 2.24292 -0.00237 0.00000 0.19391 0.19365 2.43657 D74 2.13305 0.00067 0.00000 0.05052 0.05033 2.18338 D75 2.59593 0.00074 0.00000 0.06712 0.06684 2.66277 D76 -2.37540 -0.00002 0.00000 0.07457 0.07428 -2.30112 D77 1.67547 -0.00005 0.00000 0.10867 0.10836 1.78383 D78 -3.05683 -0.00151 0.00000 0.03834 0.03814 -3.01869 D79 -2.59395 -0.00144 0.00000 0.05494 0.05465 -2.53930 D80 -1.28210 -0.00219 0.00000 0.06239 0.06209 -1.22000 D81 2.76878 -0.00222 0.00000 0.09649 0.09617 2.86494 D82 -1.93912 -0.00063 0.00000 0.01046 0.01118 -1.92794 D83 -1.08423 0.00144 0.00000 0.05333 0.05323 -1.03100 D84 0.43311 -0.00034 0.00000 -0.05197 -0.05198 0.38114 D85 2.17556 0.00109 0.00000 -0.04068 -0.04141 2.13415 D86 -0.97030 -0.00460 0.00000 -0.06770 -0.06764 -1.03794 D87 0.08359 0.00129 0.00000 -0.08890 -0.08500 -0.00142 D88 1.82603 0.00272 0.00000 -0.07761 -0.07444 1.75159 D89 -1.31983 -0.00297 0.00000 -0.10464 -0.10067 -1.42050 D90 -1.78092 0.00126 0.00000 -0.03410 -0.03439 -1.81530 D91 -0.03847 0.00269 0.00000 -0.02281 -0.02382 -0.06229 D92 3.09886 -0.00301 0.00000 -0.04983 -0.05005 3.04880 D93 1.35583 -0.00130 0.00000 -0.05979 -0.06164 1.29420 D94 3.09828 0.00013 0.00000 -0.04850 -0.05107 3.04721 D95 -0.04758 -0.00556 0.00000 -0.07553 -0.07730 -0.12488 D96 0.05773 -0.00049 0.00000 0.02649 0.02619 0.08392 D97 -0.37088 0.00060 0.00000 -0.02042 -0.01980 -0.39068 D98 1.04524 0.00523 0.00000 0.05147 0.05103 1.09627 D99 -2.06216 -0.00205 0.00000 0.02476 0.02463 -2.03752 D100 0.42368 -0.00198 0.00000 0.03970 0.03846 0.46214 D101 -0.00493 -0.00089 0.00000 -0.00721 -0.00753 -0.01246 D102 1.41119 0.00373 0.00000 0.06468 0.06330 1.47449 D103 -1.69621 -0.00355 0.00000 0.03797 0.03691 -1.65930 D104 2.18566 -0.00171 0.00000 0.03670 0.03636 2.22203 D105 1.75706 -0.00062 0.00000 -0.01022 -0.00962 1.74743 D106 -3.11001 0.00400 0.00000 0.06168 0.06120 -3.04881 D107 0.06578 -0.00328 0.00000 0.03497 0.03481 0.10059 D108 -0.95108 0.00084 0.00000 0.06238 0.06347 -0.88762 D109 -1.37969 0.00193 0.00000 0.01547 0.01748 -1.36221 D110 0.03643 0.00655 0.00000 0.08736 0.08830 0.12473 D111 -3.07097 -0.00073 0.00000 0.06065 0.06191 -3.00906 D112 -0.86406 0.00372 0.00000 0.00131 0.00184 -0.86222 D113 -0.53123 0.00051 0.00000 -0.02574 -0.02524 -0.55647 D114 0.99426 0.00596 0.00000 0.01081 0.01030 1.00455 D115 -2.15146 0.00045 0.00000 -0.01537 -0.01525 -2.16671 Item Value Threshold Converged? Maximum Force 0.015696 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.207088 0.001800 NO RMS Displacement 0.035420 0.001200 NO Predicted change in Energy= 1.200198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170924 -2.002248 -0.381550 2 1 0 -0.012695 -0.945427 -0.403625 3 6 0 1.471722 -2.472442 -0.409068 4 1 0 2.350516 -1.860759 -0.352714 5 1 0 1.663092 -3.531198 -0.420371 6 6 0 -0.824339 -2.965889 -0.341295 7 1 0 -0.513134 -3.997305 -0.399035 8 1 0 -1.874117 -2.846043 -0.162210 9 6 0 0.511036 -3.714977 -2.620940 10 1 0 0.730885 -4.769977 -2.675791 11 6 0 1.620856 -2.903227 -2.671112 12 1 0 2.598359 -3.348121 -2.699675 13 1 0 1.582907 -1.840127 -2.710966 14 6 0 -0.836273 -3.435395 -2.480249 15 1 0 -1.265934 -2.461381 -2.488392 16 1 0 -1.472439 -4.291088 -2.347007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072881 0.000000 3 C 1.383444 2.129625 0.000000 4 H 2.184370 2.534796 1.072199 0.000000 5 H 2.136764 3.081356 1.075971 1.807621 0.000000 6 C 1.385919 2.178284 2.349464 3.361718 2.552086 7 H 2.109145 3.092640 2.502991 3.573159 2.225685 8 H 2.223126 2.671239 3.375671 4.342188 3.612192 9 C 2.839716 3.586250 2.712783 3.459286 2.490686 10 H 3.638327 4.510303 3.311425 4.059980 2.736878 11 C 2.855899 3.412180 2.307523 2.644638 2.337085 12 H 3.616285 4.226392 2.698704 2.789605 2.470520 13 H 2.728765 2.944530 2.389753 2.480121 2.848329 14 C 2.733659 3.345234 3.247139 4.142645 3.240232 15 H 2.591167 2.866179 3.437801 4.242709 3.741713 16 H 3.435470 4.135341 3.966254 4.949615 3.757781 6 7 8 9 10 6 C 0.000000 7 H 1.078889 0.000000 8 H 1.071666 1.798268 0.000000 9 C 2.746113 2.462822 3.534028 0.000000 10 H 3.335165 2.707068 4.099469 1.079058 0.000000 11 C 3.378010 3.303521 4.302639 1.375921 2.068049 12 H 4.174077 3.923744 5.166610 2.120778 2.347276 13 H 3.560549 3.793656 4.411240 2.161498 3.051426 14 C 2.189909 2.179819 2.607252 1.383185 2.067687 15 H 2.249346 2.700219 2.434948 2.178691 3.058108 16 H 2.489792 2.191157 2.650065 2.083534 2.278611 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 H 1.064523 1.818053 0.000000 14 C 2.521332 3.442741 2.906982 0.000000 15 H 2.926120 3.970354 2.924277 1.064602 0.000000 16 H 3.405830 4.193442 3.933804 1.074557 1.846744 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 1.347621 0.396267 0.364085 2 1 0 1.765051 0.590527 1.333152 3 6 0 0.706920 1.412331 -0.322234 4 1 0 0.667190 2.437713 -0.011392 5 1 0 0.257114 1.217034 -1.279964 6 6 0 1.387467 -0.835788 -0.269339 7 1 0 0.865417 -0.922750 -1.209500 8 1 0 1.949249 -1.710892 -0.010372 9 6 0 -1.320953 -0.386145 -0.210833 10 1 0 -1.817151 -0.563881 -1.152408 11 6 0 -1.462727 0.895412 0.269447 12 1 0 -1.983357 1.625441 -0.322381 13 1 0 -1.109022 1.220622 1.219364 14 6 0 -0.633044 -1.485500 0.270209 15 1 0 -0.147455 -1.541040 1.215988 16 1 0 -0.598747 -2.332231 -0.390504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476588 3.7341137 2.3437673 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 228.7969558190 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) = -231.571317200 A.U. after 14 cycles Convg = 0.6799D-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 0.021731909 -0.014909801 0.037895359 2 1 -0.004716319 -0.001133141 0.001879453 3 6 -0.001676878 -0.000385002 -0.024676174 4 1 -0.003233378 0.004980192 0.000901604 5 1 -0.001508592 0.006169996 0.020912697 6 6 0.002584117 -0.020327660 -0.035407334 7 1 -0.000452382 0.006391138 0.030814735 8 1 0.001281155 0.010804721 -0.000895689 9 6 0.010301263 -0.011770374 -0.041917140 10 1 0.001100823 -0.000827142 0.004615401 11 6 -0.017378140 0.002648681 0.026858407 12 1 -0.000958133 0.000816156 -0.005020238 13 1 -0.002589987 0.003013408 -0.014268236 14 6 0.006813569 0.008582373 0.034114592 15 1 -0.003330059 0.000481686 -0.023270061 16 1 -0.007968968 0.005464771 -0.012537376 ------------------------------------------------------------------- Cartesian Forces: Max 0.041917140 RMS 0.015448428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009927392 RMS 0.002536152 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 --- 0.00729 0.02087 0.02498 0.02832 0.03118 Eigenvalues --- 0.03448 0.03613 0.03734 0.03847 0.04087 Eigenvalues --- 0.04235 0.04365 0.04538 0.04720 0.05083 Eigenvalues --- 0.05209 0.05548 0.06068 0.06074 0.06349 Eigenvalues --- 0.07207 0.07671 0.08513 0.09333 0.10119 Eigenvalues --- 0.10707 0.11134 0.13262 0.25003 0.26141 Eigenvalues --- 0.27168 0.28095 0.29019 0.29281 0.30042 Eigenvalues --- 0.30731 0.32390 0.33636 0.34209 0.36147 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D73 D72 D71 D30 D70 1 -0.24486 -0.20433 -0.18486 0.18261 -0.16633 D22 D34 D46 D45 D62 1 0.16251 -0.15438 0.14914 0.14191 0.13645 RFO step: Lambda0=9.322005223D-03 Lambda=-1.83075540D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02825358 RMS(Int)= 0.00149037 Iteration 2 RMS(Cart)= 0.00093323 RMS(Int)= 0.00081351 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00081351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 -0.00035 0.00000 -0.00245 -0.00245 2.02500 R2 2.61433 -0.00993 0.00000 -0.00696 -0.00606 2.60827 R3 2.61901 -0.00237 0.00000 0.00616 0.00709 2.62610 R4 5.15662 -0.00152 0.00000 0.06584 0.06619 5.22281 R5 5.16587 -0.00030 0.00000 0.01157 0.01101 5.17688 R6 4.89660 0.00675 0.00000 0.10787 0.10716 5.00375 R7 2.02616 -0.00030 0.00000 -0.00002 0.00032 2.02648 R8 2.03329 -0.00429 0.00000 -0.00194 -0.00123 2.03206 R9 5.12642 -0.00025 0.00000 0.03668 0.03373 5.16015 R10 4.36059 -0.00118 0.00000 -0.01081 -0.01056 4.35002 R11 5.09981 -0.00058 0.00000 0.00182 0.00239 5.10220 R12 4.51598 0.00213 0.00000 -0.00037 0.00012 4.51610 R13 4.99764 0.00164 0.00000 0.01335 0.01341 5.01106 R14 4.70671 0.00454 0.00000 0.10795 0.10636 4.81307 R15 4.41645 0.00305 0.00000 0.04776 0.04889 4.46534 R16 2.03880 -0.00602 0.00000 -0.00156 0.00017 2.03897 R17 2.02516 0.00079 0.00000 -0.00112 -0.00033 2.02483 R18 5.18940 -0.00299 0.00000 -0.04823 -0.05006 5.13935 R19 4.13833 -0.00341 0.00000 -0.05091 -0.05020 4.08813 R20 4.25065 0.00399 0.00000 0.04037 0.04068 4.29133 R21 4.70503 0.00106 0.00000 -0.01062 -0.01011 4.69492 R22 4.65406 0.00697 0.00000 -0.00933 -0.00923 4.64483 R23 4.11926 0.00650 0.00000 0.04981 0.05206 4.17132 R24 4.92699 -0.00187 0.00000 -0.02660 -0.02742 4.89958 R25 2.03912 0.00080 0.00000 0.00265 0.00265 2.04178 R26 2.60011 -0.00845 0.00000 -0.00702 -0.00699 2.59312 R27 2.61384 0.00061 0.00000 0.00872 0.00799 2.62183 R28 2.03025 0.00022 0.00000 0.00206 0.00193 2.03218 R29 2.01166 -0.00066 0.00000 -0.00240 -0.00171 2.00995 R30 2.01181 -0.00233 0.00000 -0.00428 -0.00379 2.00802 R31 2.03062 0.00027 0.00000 0.00160 0.00186 2.03247 A1 2.08897 0.00057 0.00000 0.01125 0.01102 2.09999 A2 2.16832 -0.00081 0.00000 0.02777 0.02678 2.19509 A3 1.58327 -0.00004 0.00000 -0.00859 -0.00714 1.57613 A4 2.02368 -0.00110 0.00000 -0.02741 -0.02679 1.99688 A5 1.63374 -0.00079 0.00000 -0.02102 -0.01984 1.61390 A6 2.02582 0.00022 0.00000 -0.03950 -0.03909 1.98673 A7 1.72438 0.00036 0.00000 0.00536 0.00507 1.72945 A8 2.03197 -0.00075 0.00000 0.01389 0.01310 2.04508 A9 2.02383 -0.00264 0.00000 -0.01098 -0.01280 2.01103 A10 1.12234 -0.00152 0.00000 0.02318 0.02251 1.14485 A11 1.16295 -0.00273 0.00000 0.04329 0.04253 1.20548 A12 2.18427 -0.00198 0.00000 0.01789 0.01794 2.20222 A13 2.09656 0.00062 0.00000 -0.01348 -0.01428 2.08228 A14 1.40900 0.00179 0.00000 -0.00434 -0.00474 1.40426 A15 1.71501 -0.00007 0.00000 0.00630 0.00594 1.72095 A16 2.11729 0.00005 0.00000 0.00456 0.00364 2.12094 A17 2.00000 0.00109 0.00000 -0.00827 -0.00908 1.99092 A18 2.20733 -0.00028 0.00000 0.00735 0.00747 2.21480 A19 1.45812 0.00164 0.00000 0.01931 0.01926 1.47737 A20 1.43189 0.00049 0.00000 -0.00146 -0.00150 1.43039 A21 1.15660 0.00260 0.00000 0.01694 0.01760 1.17420 A22 1.81519 0.00225 0.00000 0.02629 0.02635 1.84154 A23 0.80538 -0.00177 0.00000 -0.00829 -0.00805 0.79733 A24 0.86622 -0.00110 0.00000 0.00133 0.00150 0.86772 A25 0.72100 -0.00079 0.00000 -0.00415 -0.00418 0.71682 A26 2.04431 0.00073 0.00000 -0.02658 -0.02883 2.01548 A27 2.25306 -0.00254 0.00000 0.03540 0.03399 2.28706 A28 1.38610 0.00170 0.00000 0.02392 0.02317 1.40927 A29 2.13366 0.00201 0.00000 0.02526 0.02447 2.15813 A30 1.98058 0.00104 0.00000 -0.01937 -0.02071 1.95987 A31 1.79258 0.00479 0.00000 0.04701 0.04748 1.84006 A32 1.07372 0.00565 0.00000 0.05401 0.05471 1.12843 A33 2.27257 0.00105 0.00000 0.01555 0.01323 2.28580 A34 1.51288 0.00006 0.00000 0.02503 0.02415 1.53704 A35 1.50991 0.00053 0.00000 -0.00545 -0.00590 1.50401 A36 0.88182 -0.00007 0.00000 0.01335 0.01303 0.89485 A37 0.81297 0.00068 0.00000 0.00207 0.00204 0.81501 A38 0.79445 -0.00111 0.00000 -0.00383 -0.00412 0.79033 A39 0.88978 -0.00187 0.00000 -0.01062 -0.01005 0.87972 A40 1.00532 -0.00260 0.00000 -0.03635 -0.03621 0.96910 A41 2.00106 0.00011 0.00000 0.02097 0.02032 2.02138 A42 1.74105 -0.00238 0.00000 -0.00927 -0.00810 1.73295 A43 1.01380 -0.00267 0.00000 -0.03119 -0.03060 0.98320 A44 0.93193 -0.00290 0.00000 -0.06349 -0.06298 0.86895 A45 1.59361 0.00101 0.00000 0.02515 0.02457 1.61818 A46 1.92385 -0.00291 0.00000 -0.03492 -0.03369 1.89016 A47 1.99103 -0.00019 0.00000 0.00147 0.00091 1.99194 A48 1.83545 -0.00257 0.00000 -0.00829 -0.00805 1.82739 A49 1.58930 0.00077 0.00000 0.00048 0.00139 1.59069 A50 2.02190 -0.00302 0.00000 -0.05401 -0.05515 1.96675 A51 1.99393 0.00208 0.00000 -0.01882 -0.01868 1.97525 A52 1.98368 0.00116 0.00000 -0.02717 -0.02737 1.95631 A53 2.30519 -0.00331 0.00000 0.04494 0.04428 2.34947 A54 0.73277 -0.00095 0.00000 -0.00630 -0.00635 0.72642 A55 2.00770 0.00207 0.00000 0.02082 0.01958 2.02728 A56 1.50626 0.00052 0.00000 0.01369 0.01392 1.52018 A57 1.21216 0.00066 0.00000 -0.00760 -0.00742 1.20474 A58 1.46851 0.00101 0.00000 -0.00400 -0.00355 1.46496 A59 1.88078 0.00049 0.00000 -0.00070 -0.00126 1.87952 A60 2.08351 -0.00111 0.00000 -0.01664 -0.01638 2.06714 A61 2.16735 0.00378 0.00000 0.03195 0.03132 2.19867 A62 2.03195 -0.00279 0.00000 -0.01620 -0.01631 2.01564 A63 1.49789 -0.00289 0.00000 -0.03176 -0.03194 1.46595 A64 0.85995 -0.00177 0.00000 -0.01088 -0.01105 0.84890 A65 0.85740 -0.00069 0.00000 0.00957 0.00962 0.86701 A66 1.39506 0.00038 0.00000 0.00251 0.00149 1.39656 A67 2.14172 0.00179 0.00000 0.01698 0.01702 2.15874 A68 0.75016 -0.00078 0.00000 -0.00403 -0.00405 0.74611 A69 1.87861 0.00231 0.00000 0.04570 0.04549 1.92409 A70 1.33265 0.00355 0.00000 0.02867 0.02861 1.36126 A71 2.12217 0.00017 0.00000 -0.00660 -0.00823 2.11394 A72 1.20182 0.00290 0.00000 0.05329 0.05329 1.25511 A73 1.40412 0.00198 0.00000 0.00179 0.00207 1.40620 A74 2.18618 0.00027 0.00000 0.02977 0.02909 2.21527 A75 2.01343 0.00090 0.00000 -0.02190 -0.02197 1.99147 A76 2.08355 -0.00112 0.00000 -0.00742 -0.00863 2.07492 D1 0.11342 0.00077 0.00000 0.05434 0.05389 0.16731 D2 -3.10595 -0.00368 0.00000 -0.00975 -0.01029 -3.11624 D3 -2.12825 0.00045 0.00000 0.04205 0.04150 -2.08675 D4 -1.69160 -0.00062 0.00000 0.02717 0.02659 -1.66501 D5 -1.72801 -0.00007 0.00000 0.00695 0.00626 -1.72175 D6 -3.04060 -0.00138 0.00000 0.01357 0.01332 -3.02728 D7 0.02321 -0.00583 0.00000 -0.05052 -0.05086 -0.02765 D8 1.00091 -0.00170 0.00000 0.00128 0.00093 1.00185 D9 1.43757 -0.00276 0.00000 -0.01360 -0.01399 1.42358 D10 1.40115 -0.00222 0.00000 -0.03382 -0.03431 1.36684 D11 2.32514 -0.00002 0.00000 0.02991 0.02981 2.35496 D12 -0.89423 -0.00447 0.00000 -0.03418 -0.03437 -0.92860 D13 0.08347 -0.00034 0.00000 0.01762 0.01742 0.10090 D14 0.52013 -0.00141 0.00000 0.00274 0.00250 0.52263 D15 0.48371 -0.00086 0.00000 -0.01748 -0.01782 0.46589 D16 2.05696 -0.00049 0.00000 0.04509 0.04551 2.10247 D17 -1.16241 -0.00495 0.00000 -0.01900 -0.01868 -1.18109 D18 -0.18471 -0.00082 0.00000 0.03280 0.03312 -0.15159 D19 0.25194 -0.00188 0.00000 0.01792 0.01820 0.27014 D20 0.21553 -0.00133 0.00000 -0.00230 -0.00212 0.21340 D21 3.06135 0.00544 0.00000 -0.00392 -0.00589 3.05546 D22 -0.19811 -0.00310 0.00000 -0.12424 -0.12572 -0.32383 D23 2.14024 -0.00135 0.00000 -0.06136 -0.06193 2.07831 D24 1.80602 -0.00253 0.00000 -0.06548 -0.06616 1.73986 D25 -0.06718 0.00769 0.00000 0.03909 0.03743 -0.02975 D26 2.95654 -0.00085 0.00000 -0.08124 -0.08240 2.87415 D27 -0.98829 0.00089 0.00000 -0.01836 -0.01860 -1.00689 D28 -1.32251 -0.00029 0.00000 -0.02248 -0.02283 -1.34534 D29 1.13507 0.00853 0.00000 -0.00308 -0.00438 1.13068 D30 -2.12439 -0.00001 0.00000 -0.12340 -0.12421 -2.24861 D31 0.21396 0.00173 0.00000 -0.06052 -0.06042 0.15354 D32 -0.12026 0.00055 0.00000 -0.06464 -0.06465 -0.18491 D33 -3.03395 0.00075 0.00000 0.06889 0.06884 -2.96511 D34 -0.77924 -0.00133 0.00000 0.09182 0.09074 -0.68849 D35 -0.96295 -0.00010 0.00000 0.03660 0.03702 -0.92592 D36 -1.39997 -0.00005 0.00000 0.04906 0.04977 -1.35020 D37 -2.60151 0.00179 0.00000 -0.06536 -0.06507 -2.66659 D38 -1.59117 0.00187 0.00000 -0.07031 -0.07034 -1.66150 D39 2.09120 0.00102 0.00000 -0.03357 -0.03341 2.05779 D40 -2.20643 0.00249 0.00000 -0.05660 -0.05730 -2.26373 D41 1.42582 0.00146 0.00000 -0.06722 -0.06684 1.35898 D42 2.43617 0.00155 0.00000 -0.07217 -0.07211 2.36406 D43 -0.16466 0.00069 0.00000 -0.03543 -0.03517 -0.19983 D44 1.82091 0.00216 0.00000 -0.05846 -0.05907 1.76184 D45 2.33140 0.00210 0.00000 -0.08506 -0.08474 2.24666 D46 -2.94144 0.00219 0.00000 -0.09001 -0.09001 -3.03144 D47 0.74093 0.00133 0.00000 -0.05327 -0.05307 0.68785 D48 2.72649 0.00280 0.00000 -0.07630 -0.07697 2.64952 D49 -0.51356 0.00001 0.00000 -0.02279 -0.02282 -0.53638 D50 -0.99132 0.00015 0.00000 -0.04576 -0.04572 -1.03704 D51 -2.29170 0.00090 0.00000 -0.00622 -0.00582 -2.29752 D52 -0.16599 0.00081 0.00000 -0.03469 -0.03434 -0.20033 D53 -2.73380 0.00123 0.00000 -0.04507 -0.04505 -2.77885 D54 3.07162 0.00138 0.00000 -0.06804 -0.06795 3.00367 D55 1.77124 0.00212 0.00000 -0.02850 -0.02805 1.74319 D56 -2.38624 0.00204 0.00000 -0.05697 -0.05657 -2.44281 D57 3.10788 0.00024 0.00000 -0.06326 -0.06341 3.04447 D58 2.63012 0.00039 0.00000 -0.08624 -0.08631 2.54381 D59 1.32974 0.00114 0.00000 -0.04669 -0.04641 1.28333 D60 -2.82774 0.00105 0.00000 -0.07517 -0.07493 -2.90267 D61 -2.18736 0.00045 0.00000 -0.06683 -0.06730 -2.25466 D62 -2.66512 0.00059 0.00000 -0.08980 -0.09020 -2.75532 D63 2.31768 0.00134 0.00000 -0.05026 -0.05030 2.26738 D64 -1.83979 0.00125 0.00000 -0.07873 -0.07882 -1.91861 D65 1.07789 -0.00257 0.00000 -0.00680 -0.00597 1.07192 D66 0.51481 -0.00166 0.00000 0.01709 0.01705 0.53186 D67 0.99420 -0.00172 0.00000 0.02773 0.02731 1.02151 D68 2.31350 -0.00188 0.00000 0.04073 0.04055 2.35405 D69 0.11527 -0.00249 0.00000 0.07002 0.06959 0.18486 D70 2.83612 -0.00302 0.00000 0.09890 0.09888 2.93500 D71 -2.96767 -0.00308 0.00000 0.10953 0.10914 -2.85854 D72 -1.64837 -0.00324 0.00000 0.12254 0.12238 -1.52600 D73 2.43657 -0.00385 0.00000 0.15183 0.15142 2.58799 D74 2.18338 -0.00043 0.00000 0.03444 0.03441 2.21778 D75 2.66277 -0.00049 0.00000 0.04508 0.04466 2.70743 D76 -2.30112 -0.00065 0.00000 0.05808 0.05790 -2.24321 D77 1.78383 -0.00126 0.00000 0.08737 0.08695 1.87078 D78 -3.01869 -0.00228 0.00000 0.01958 0.01940 -2.99929 D79 -2.53930 -0.00234 0.00000 0.03022 0.02966 -2.50964 D80 -1.22000 -0.00250 0.00000 0.04322 0.04290 -1.17710 D81 2.86494 -0.00311 0.00000 0.07251 0.07194 2.93689 D82 -1.92794 -0.00090 0.00000 0.00576 0.00580 -1.92214 D83 -1.03100 0.00208 0.00000 0.05747 0.05697 -0.97403 D84 0.38114 0.00037 0.00000 -0.05083 -0.05085 0.33028 D85 2.13415 0.00176 0.00000 -0.02916 -0.02983 2.10432 D86 -1.03794 -0.00313 0.00000 -0.06583 -0.06585 -1.10379 D87 -0.00142 0.00165 0.00000 -0.07651 -0.07349 -0.07491 D88 1.75159 0.00303 0.00000 -0.05484 -0.05247 1.69912 D89 -1.42050 -0.00185 0.00000 -0.09150 -0.08849 -1.50899 D90 -1.81530 0.00118 0.00000 -0.03407 -0.03421 -1.84951 D91 -0.06229 0.00256 0.00000 -0.01240 -0.01318 -0.07548 D92 3.04880 -0.00232 0.00000 -0.04907 -0.04921 2.99960 D93 1.29420 -0.00125 0.00000 -0.07877 -0.08028 1.21392 D94 3.04721 0.00014 0.00000 -0.05710 -0.05925 2.98795 D95 -0.12488 -0.00475 0.00000 -0.09376 -0.09528 -0.22016 D96 0.08392 -0.00070 0.00000 0.01691 0.01664 0.10056 D97 -0.39068 0.00028 0.00000 -0.01670 -0.01665 -0.40733 D98 1.09627 0.00444 0.00000 0.06727 0.06724 1.16351 D99 -2.03752 -0.00294 0.00000 -0.00125 -0.00104 -2.03856 D100 0.46214 -0.00174 0.00000 0.02372 0.02281 0.48495 D101 -0.01246 -0.00075 0.00000 -0.00989 -0.01048 -0.02294 D102 1.47449 0.00340 0.00000 0.07408 0.07341 1.54790 D103 -1.65930 -0.00397 0.00000 0.00556 0.00513 -1.65417 D104 2.22203 -0.00151 0.00000 0.02299 0.02288 2.24491 D105 1.74743 -0.00052 0.00000 -0.01062 -0.01041 1.73702 D106 -3.04881 0.00363 0.00000 0.07336 0.07348 -2.97533 D107 0.10059 -0.00374 0.00000 0.00483 0.00520 0.10579 D108 -0.88762 0.00089 0.00000 0.06738 0.06848 -0.81913 D109 -1.36221 0.00188 0.00000 0.03377 0.03519 -1.32702 D110 0.12473 0.00604 0.00000 0.11774 0.11908 0.24382 D111 -3.00906 -0.00134 0.00000 0.04922 0.05080 -2.95826 D112 -0.86222 0.00256 0.00000 0.00467 0.00544 -0.85677 D113 -0.55647 0.00054 0.00000 -0.02655 -0.02588 -0.58236 D114 1.00455 0.00478 0.00000 0.01971 0.01948 1.02404 D115 -2.16671 0.00006 0.00000 -0.01601 -0.01564 -2.18235 Item Value Threshold Converged? Maximum Force 0.009927 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.160110 0.001800 NO RMS Displacement 0.028466 0.001200 NO Predicted change in Energy=-5.838797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166579 -1.973970 -0.388125 2 1 0 -0.019830 -0.920233 -0.444586 3 6 0 1.460275 -2.454678 -0.406096 4 1 0 2.354668 -1.868070 -0.329134 5 1 0 1.627805 -3.516329 -0.372302 6 6 0 -0.802172 -2.969945 -0.360841 7 1 0 -0.428407 -3.981802 -0.386109 8 1 0 -1.847496 -2.928446 -0.129158 9 6 0 0.490938 -3.680021 -2.645577 10 1 0 0.693331 -4.738156 -2.727938 11 6 0 1.627032 -2.910499 -2.656276 12 1 0 2.581228 -3.406240 -2.670566 13 1 0 1.662030 -1.848766 -2.709006 14 6 0 -0.861154 -3.419101 -2.476221 15 1 0 -1.337295 -2.469763 -2.510336 16 1 0 -1.466165 -4.299583 -2.351728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071586 0.000000 3 C 1.380236 2.132302 0.000000 4 H 2.191444 2.559290 1.072367 0.000000 5 H 2.124689 3.075653 1.075320 1.801930 0.000000 6 C 1.389673 2.195540 2.320822 3.343766 2.490674 7 H 2.094136 3.089266 2.428915 3.495228 2.108285 8 H 2.243788 2.733638 3.352983 4.338498 3.533050 9 C 2.848141 3.566746 2.730633 3.481747 2.546967 10 H 3.659634 4.505423 3.345658 4.092884 2.813383 11 C 2.855612 3.400719 2.301933 2.651737 2.362958 12 H 3.618213 4.230925 2.699969 2.810623 2.490613 13 H 2.763791 2.969583 2.389818 2.478692 2.870910 14 C 2.739487 3.328620 3.256465 4.166197 3.260498 15 H 2.647873 2.898980 3.500636 4.330158 3.802409 16 H 3.453993 4.141145 3.969031 4.960031 3.755564 6 7 8 9 10 6 C 0.000000 7 H 1.078978 0.000000 8 H 1.071494 1.785888 0.000000 9 C 2.719625 2.457939 3.516462 0.000000 10 H 3.311533 2.704539 4.060112 1.080461 0.000000 11 C 3.342692 3.244408 4.296393 1.372220 2.053597 12 H 4.119780 3.822032 5.128415 2.108292 2.311157 13 H 3.583743 3.783599 4.487549 2.174620 3.047509 14 C 2.163343 2.207368 2.592744 1.387413 2.054189 15 H 2.270874 2.761282 2.478044 2.196691 3.052278 16 H 2.484442 2.245347 2.639175 2.073754 2.235465 11 12 13 14 15 11 C 0.000000 12 H 1.075385 0.000000 13 H 1.063618 1.808902 0.000000 14 C 2.546010 3.447888 2.981040 0.000000 15 H 3.000464 4.032058 3.069374 1.062599 0.000000 16 H 3.404434 4.157056 3.989957 1.075539 1.841196 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 1.379583 0.284794 0.386840 2 1 0 1.778625 0.430243 1.370663 3 6 0 0.834413 1.345587 -0.307824 4 1 0 0.884665 2.379203 -0.026604 5 1 0 0.417363 1.176542 -1.284454 6 6 0 1.286610 -0.930591 -0.280532 7 1 0 0.780750 -0.899555 -1.233074 8 1 0 1.788100 -1.863229 -0.116843 9 6 0 -1.353069 -0.283805 -0.179919 10 1 0 -1.881029 -0.436570 -1.110143 11 6 0 -1.376071 1.020387 0.246159 12 1 0 -1.832554 1.758588 -0.388771 13 1 0 -1.030121 1.376577 1.186759 14 6 0 -0.741362 -1.445127 0.269590 15 1 0 -0.284297 -1.600660 1.216172 16 1 0 -0.802123 -2.268616 -0.419583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5373056 3.7509755 2.3468526 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 228.8789671567 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) = -231.572496479 A.U. after 14 cycles Convg = 0.2319D-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 0.024223570 -0.016888935 0.032910457 2 1 -0.005711758 -0.000959914 0.002959953 3 6 0.000496887 0.000832826 -0.017899854 4 1 -0.003806376 0.006341052 -0.001363501 5 1 -0.000596360 0.006348556 0.017739883 6 6 -0.000908615 -0.025153388 -0.036304846 7 1 -0.001759417 0.006020811 0.028169777 8 1 0.000069161 0.013886539 -0.002391471 9 6 0.013245680 -0.016128554 -0.037559587 10 1 0.001641334 -0.000575581 0.005606488 11 6 -0.015713464 0.003218756 0.020911597 12 1 -0.001016001 0.000944873 -0.005446625 13 1 -0.004429477 0.003893377 -0.011986740 14 6 0.005230061 0.009580058 0.038341618 15 1 -0.002278905 0.002660422 -0.021326053 16 1 -0.008686319 0.005979102 -0.012361095 ------------------------------------------------------------------- Cartesian Forces: Max 0.038341618 RMS 0.015013431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008940607 RMS 0.002458087 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 --- 0.00563 0.02085 0.02404 0.02751 0.03112 Eigenvalues --- 0.03437 0.03594 0.03780 0.03849 0.04084 Eigenvalues --- 0.04212 0.04355 0.04553 0.04716 0.05007 Eigenvalues --- 0.05224 0.05597 0.05995 0.06101 0.06347 Eigenvalues --- 0.07443 0.07772 0.08519 0.09405 0.10303 Eigenvalues --- 0.10774 0.11287 0.13408 0.24634 0.25838 Eigenvalues --- 0.27266 0.27848 0.28904 0.29139 0.29932 Eigenvalues --- 0.30569 0.32323 0.33535 0.34166 0.36392 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: D73 D22 D30 D110 D72 1 0.21930 -0.20699 -0.19462 0.18516 0.18224 R14 D71 D70 D95 D93 1 0.15948 0.15057 0.14002 -0.13941 -0.13911 RFO step: Lambda0=5.643659512D-03 Lambda=-1.88954026D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.031 Iteration 1 RMS(Cart)= 0.02694655 RMS(Int)= 0.00137203 Iteration 2 RMS(Cart)= 0.00084836 RMS(Int)= 0.00078054 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00078054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02500 -0.00011 0.00000 -0.00171 -0.00171 2.02330 R2 2.60827 -0.00894 0.00000 -0.00456 -0.00360 2.60467 R3 2.62610 -0.00010 0.00000 0.01357 0.01455 2.64065 R4 5.22281 -0.00211 0.00000 0.06658 0.06711 5.28992 R5 5.17688 -0.00062 0.00000 -0.01432 -0.01483 5.16205 R6 5.00375 0.00571 0.00000 0.07970 0.07890 5.08265 R7 2.02648 -0.00040 0.00000 0.00027 0.00061 2.02709 R8 2.03206 -0.00300 0.00000 0.00169 0.00232 2.03438 R9 5.16015 0.00007 0.00000 0.03749 0.03471 5.19486 R10 4.35002 -0.00052 0.00000 0.00187 0.00197 4.35200 R11 5.10220 -0.00015 0.00000 0.01267 0.01311 5.11532 R12 4.51610 0.00197 0.00000 0.00221 0.00277 4.51887 R13 5.01106 0.00163 0.00000 0.01762 0.01781 5.02886 R14 4.81307 0.00394 0.00000 0.11089 0.10924 4.92231 R15 4.46534 0.00283 0.00000 0.05042 0.05146 4.51680 R16 2.03897 -0.00470 0.00000 0.00272 0.00431 2.04329 R17 2.02483 0.00102 0.00000 -0.00094 -0.00025 2.02458 R18 5.13935 -0.00212 0.00000 -0.06200 -0.06373 5.07562 R19 4.08813 -0.00481 0.00000 -0.08495 -0.08435 4.00377 R20 4.29133 0.00293 0.00000 0.01757 0.01766 4.30899 R21 4.69492 -0.00017 0.00000 -0.04126 -0.04068 4.65424 R22 4.64483 0.00724 0.00000 -0.02247 -0.02243 4.62240 R23 4.17132 0.00493 0.00000 0.02242 0.02460 4.19592 R24 4.89958 -0.00254 0.00000 -0.05218 -0.05278 4.84680 R25 2.04178 0.00044 0.00000 0.00163 0.00163 2.04341 R26 2.59312 -0.00754 0.00000 -0.00457 -0.00462 2.58850 R27 2.62183 0.00322 0.00000 0.01448 0.01386 2.63569 R28 2.03218 -0.00011 0.00000 0.00187 0.00188 2.03407 R29 2.00995 0.00002 0.00000 0.00010 0.00047 2.01041 R30 2.00802 -0.00134 0.00000 -0.00073 -0.00018 2.00784 R31 2.03247 0.00073 0.00000 0.00116 0.00145 2.03393 A1 2.09999 0.00038 0.00000 0.00751 0.00734 2.10734 A2 2.19509 -0.00140 0.00000 0.02148 0.02013 2.21523 A3 1.57613 -0.00010 0.00000 -0.00667 -0.00527 1.57086 A4 1.99688 -0.00115 0.00000 -0.03060 -0.02999 1.96689 A5 1.61390 -0.00115 0.00000 -0.02664 -0.02558 1.58832 A6 1.98673 0.00092 0.00000 -0.03139 -0.03095 1.95578 A7 1.72945 0.00097 0.00000 0.01200 0.01168 1.74113 A8 2.04508 -0.00017 0.00000 0.01786 0.01726 2.06234 A9 2.01103 -0.00229 0.00000 -0.01780 -0.01936 1.99167 A10 1.14485 -0.00099 0.00000 0.02334 0.02270 1.16755 A11 1.20548 -0.00244 0.00000 0.03990 0.03922 1.24471 A12 2.20222 -0.00203 0.00000 0.01332 0.01349 2.21570 A13 2.08228 0.00059 0.00000 -0.01156 -0.01194 2.07034 A14 1.40426 0.00153 0.00000 -0.00962 -0.00988 1.39439 A15 1.72095 -0.00019 0.00000 0.00358 0.00319 1.72414 A16 2.12094 -0.00015 0.00000 -0.00027 -0.00127 2.11966 A17 1.99092 0.00107 0.00000 -0.00704 -0.00769 1.98323 A18 2.21480 -0.00042 0.00000 0.00379 0.00389 2.21869 A19 1.47737 0.00146 0.00000 0.01971 0.01980 1.49717 A20 1.43039 0.00026 0.00000 -0.00829 -0.00811 1.42228 A21 1.17420 0.00215 0.00000 0.01050 0.01113 1.18533 A22 1.84154 0.00185 0.00000 0.01996 0.01973 1.86127 A23 0.79733 -0.00167 0.00000 -0.00804 -0.00782 0.78952 A24 0.86772 -0.00102 0.00000 0.00028 0.00051 0.86824 A25 0.71682 -0.00066 0.00000 -0.00444 -0.00447 0.71235 A26 2.01548 0.00027 0.00000 -0.03008 -0.03189 1.98359 A27 2.28706 -0.00302 0.00000 0.02696 0.02506 2.31211 A28 1.40927 0.00113 0.00000 0.02324 0.02255 1.43182 A29 2.15813 0.00201 0.00000 0.02817 0.02739 2.18552 A30 1.95987 0.00128 0.00000 -0.01845 -0.01984 1.94003 A31 1.84006 0.00497 0.00000 0.05165 0.05194 1.89200 A32 1.12843 0.00537 0.00000 0.05502 0.05565 1.18408 A33 2.28580 0.00192 0.00000 0.01868 0.01666 2.30246 A34 1.53704 0.00022 0.00000 0.02889 0.02823 1.56527 A35 1.50401 0.00087 0.00000 -0.00325 -0.00352 1.50049 A36 0.89485 0.00041 0.00000 0.01620 0.01603 0.91088 A37 0.81501 0.00128 0.00000 0.00672 0.00672 0.82173 A38 0.79033 -0.00049 0.00000 0.00246 0.00210 0.79243 A39 0.87972 -0.00116 0.00000 -0.00584 -0.00528 0.87444 A40 0.96910 -0.00152 0.00000 -0.03013 -0.02997 0.93913 A41 2.02138 0.00012 0.00000 0.02230 0.02176 2.04314 A42 1.73295 -0.00245 0.00000 -0.01460 -0.01350 1.71946 A43 0.98320 -0.00165 0.00000 -0.02316 -0.02260 0.96059 A44 0.86895 -0.00154 0.00000 -0.05279 -0.05231 0.81664 A45 1.61818 0.00078 0.00000 0.02638 0.02581 1.64399 A46 1.89016 -0.00255 0.00000 -0.03508 -0.03379 1.85637 A47 1.99194 -0.00022 0.00000 -0.00002 -0.00059 1.99135 A48 1.82739 -0.00182 0.00000 -0.00142 -0.00122 1.82617 A49 1.59069 0.00058 0.00000 0.00083 0.00172 1.59241 A50 1.96675 -0.00172 0.00000 -0.04782 -0.04879 1.91796 A51 1.97525 0.00200 0.00000 -0.01886 -0.01866 1.95659 A52 1.95631 0.00139 0.00000 -0.02373 -0.02372 1.93259 A53 2.34947 -0.00351 0.00000 0.03993 0.03887 2.38834 A54 0.72642 -0.00070 0.00000 -0.00583 -0.00587 0.72055 A55 2.02728 0.00181 0.00000 0.01591 0.01463 2.04190 A56 1.52018 0.00058 0.00000 0.01728 0.01753 1.53771 A57 1.20474 0.00033 0.00000 -0.01500 -0.01462 1.19012 A58 1.46496 0.00087 0.00000 -0.00687 -0.00647 1.45849 A59 1.87952 0.00026 0.00000 -0.00738 -0.00788 1.87164 A60 2.06714 -0.00093 0.00000 -0.01349 -0.01342 2.05371 A61 2.19867 0.00305 0.00000 0.02572 0.02553 2.22420 A62 2.01564 -0.00234 0.00000 -0.01355 -0.01360 2.00204 A63 1.46595 -0.00223 0.00000 -0.02870 -0.02897 1.43698 A64 0.84890 -0.00100 0.00000 -0.00441 -0.00462 0.84429 A65 0.86701 -0.00018 0.00000 0.01385 0.01393 0.88094 A66 1.39656 0.00017 0.00000 0.00630 0.00542 1.40198 A67 2.15874 0.00221 0.00000 0.02180 0.02195 2.18070 A68 0.74611 -0.00026 0.00000 0.00126 0.00111 0.74722 A69 1.92409 0.00277 0.00000 0.05378 0.05335 1.97745 A70 1.36126 0.00317 0.00000 0.02809 0.02816 1.38941 A71 2.11394 0.00056 0.00000 -0.00068 -0.00234 2.11160 A72 1.25511 0.00296 0.00000 0.05847 0.05838 1.31348 A73 1.40620 0.00203 0.00000 0.00166 0.00201 1.40821 A74 2.21527 -0.00062 0.00000 0.02202 0.02103 2.23630 A75 1.99147 0.00098 0.00000 -0.02116 -0.02145 1.97001 A76 2.07492 -0.00074 0.00000 -0.00500 -0.00644 2.06848 D1 0.16731 0.00005 0.00000 0.04326 0.04268 0.21000 D2 -3.11624 -0.00318 0.00000 -0.00539 -0.00602 -3.12226 D3 -2.08675 0.00013 0.00000 0.04106 0.04052 -2.04623 D4 -1.66501 -0.00079 0.00000 0.02407 0.02349 -1.64152 D5 -1.72175 -0.00023 0.00000 0.00167 0.00112 -1.72063 D6 -3.02728 -0.00196 0.00000 -0.00241 -0.00279 -3.03007 D7 -0.02765 -0.00519 0.00000 -0.05105 -0.05149 -0.07914 D8 1.00185 -0.00187 0.00000 -0.00460 -0.00495 0.99690 D9 1.42358 -0.00279 0.00000 -0.02159 -0.02198 1.40160 D10 1.36684 -0.00223 0.00000 -0.04399 -0.04435 1.32249 D11 2.35496 -0.00042 0.00000 0.01774 0.01755 2.37251 D12 -0.92860 -0.00365 0.00000 -0.03091 -0.03115 -0.95975 D13 0.10090 -0.00034 0.00000 0.01555 0.01539 0.11628 D14 0.52263 -0.00126 0.00000 -0.00144 -0.00164 0.52099 D15 0.46589 -0.00070 0.00000 -0.02384 -0.02401 0.44188 D16 2.10247 -0.00140 0.00000 0.02665 0.02687 2.12934 D17 -1.18109 -0.00463 0.00000 -0.02200 -0.02183 -1.20292 D18 -0.15159 -0.00131 0.00000 0.02446 0.02471 -0.12688 D19 0.27014 -0.00223 0.00000 0.00747 0.00768 0.27782 D20 0.21340 -0.00168 0.00000 -0.01493 -0.01469 0.19871 D21 3.05546 0.00509 0.00000 -0.01435 -0.01641 3.03904 D22 -0.32383 -0.00296 0.00000 -0.13978 -0.14093 -0.46476 D23 2.07831 -0.00096 0.00000 -0.06658 -0.06704 2.01127 D24 1.73986 -0.00237 0.00000 -0.07476 -0.07554 1.66432 D25 -0.02975 0.00715 0.00000 0.03486 0.03309 0.00335 D26 2.87415 -0.00090 0.00000 -0.09057 -0.09142 2.78273 D27 -1.00689 0.00111 0.00000 -0.01737 -0.01753 -1.02443 D28 -1.34534 -0.00031 0.00000 -0.02555 -0.02604 -1.37138 D29 1.13068 0.00846 0.00000 -0.00440 -0.00557 1.12511 D30 -2.24861 0.00041 0.00000 -0.12983 -0.13009 -2.37869 D31 0.15354 0.00242 0.00000 -0.05663 -0.05620 0.09734 D32 -0.18491 0.00100 0.00000 -0.06481 -0.06471 -0.24962 D33 -2.96511 0.00042 0.00000 0.07023 0.07015 -2.89495 D34 -0.68849 -0.00223 0.00000 0.08411 0.08277 -0.60572 D35 -0.92592 -0.00060 0.00000 0.03409 0.03459 -0.89133 D36 -1.35020 -0.00075 0.00000 0.04380 0.04452 -1.30568 D37 -2.66659 0.00236 0.00000 -0.06284 -0.06256 -2.72915 D38 -1.66150 0.00253 0.00000 -0.06608 -0.06620 -1.72771 D39 2.05779 0.00137 0.00000 -0.03068 -0.03051 2.02727 D40 -2.26373 0.00285 0.00000 -0.05025 -0.05105 -2.31478 D41 1.35898 0.00186 0.00000 -0.06307 -0.06262 1.29636 D42 2.36406 0.00203 0.00000 -0.06631 -0.06626 2.29780 D43 -0.19983 0.00087 0.00000 -0.03090 -0.03058 -0.23041 D44 1.76184 0.00235 0.00000 -0.05047 -0.05111 1.71073 D45 2.24666 0.00239 0.00000 -0.08459 -0.08411 2.16255 D46 -3.03144 0.00256 0.00000 -0.08784 -0.08776 -3.11920 D47 0.68785 0.00140 0.00000 -0.05243 -0.05207 0.63578 D48 2.64952 0.00288 0.00000 -0.07200 -0.07260 2.57692 D49 -0.53638 0.00016 0.00000 -0.01961 -0.01964 -0.55602 D50 -1.03704 0.00054 0.00000 -0.04124 -0.04114 -1.07819 D51 -2.29752 0.00093 0.00000 -0.00093 -0.00056 -2.29808 D52 -0.20033 0.00106 0.00000 -0.02863 -0.02809 -0.22842 D53 -2.77885 0.00172 0.00000 -0.03054 -0.03063 -2.80948 D54 3.00367 0.00209 0.00000 -0.05216 -0.05213 2.95154 D55 1.74319 0.00249 0.00000 -0.01185 -0.01154 1.73165 D56 -2.44281 0.00262 0.00000 -0.03955 -0.03907 -2.48188 D57 3.04447 0.00053 0.00000 -0.06428 -0.06440 2.98007 D58 2.54381 0.00090 0.00000 -0.08591 -0.08590 2.45791 D59 1.28333 0.00129 0.00000 -0.04560 -0.04532 1.23801 D60 -2.90267 0.00142 0.00000 -0.07330 -0.07285 -2.97552 D61 -2.25466 0.00081 0.00000 -0.06791 -0.06837 -2.32303 D62 -2.75532 0.00118 0.00000 -0.08954 -0.08987 -2.84520 D63 2.26738 0.00158 0.00000 -0.04923 -0.04929 2.21809 D64 -1.91861 0.00171 0.00000 -0.07692 -0.07682 -1.99543 D65 1.07192 -0.00205 0.00000 0.00633 0.00697 1.07890 D66 0.53186 -0.00211 0.00000 0.01216 0.01210 0.54396 D67 1.02151 -0.00229 0.00000 0.01890 0.01845 1.03996 D68 2.35405 -0.00208 0.00000 0.04019 0.04005 2.39411 D69 0.18486 -0.00315 0.00000 0.06500 0.06470 0.24956 D70 2.93500 -0.00403 0.00000 0.09180 0.09182 3.02682 D71 -2.85854 -0.00420 0.00000 0.09855 0.09817 -2.76037 D72 -1.52600 -0.00400 0.00000 0.11983 0.11977 -1.40622 D73 2.58799 -0.00506 0.00000 0.14464 0.14442 2.73241 D74 2.21778 -0.00125 0.00000 0.02233 0.02230 2.24008 D75 2.70743 -0.00143 0.00000 0.02907 0.02864 2.73608 D76 -2.24321 -0.00122 0.00000 0.05036 0.05025 -2.19296 D77 1.87078 -0.00229 0.00000 0.07517 0.07490 1.94567 D78 -2.99929 -0.00272 0.00000 0.01292 0.01260 -2.98669 D79 -2.50964 -0.00289 0.00000 0.01966 0.01895 -2.49070 D80 -1.17710 -0.00269 0.00000 0.04095 0.04056 -1.13655 D81 2.93689 -0.00376 0.00000 0.06576 0.06520 3.00209 D82 -1.92214 -0.00132 0.00000 -0.00286 -0.00287 -1.92500 D83 -0.97403 0.00201 0.00000 0.06181 0.06114 -0.91289 D84 0.33028 0.00063 0.00000 -0.05702 -0.05712 0.27316 D85 2.10432 0.00200 0.00000 -0.03255 -0.03327 2.07105 D86 -1.10379 -0.00221 0.00000 -0.05832 -0.05825 -1.16204 D87 -0.07491 0.00178 0.00000 -0.07808 -0.07546 -0.15037 D88 1.69912 0.00314 0.00000 -0.05362 -0.05160 1.64752 D89 -1.50899 -0.00106 0.00000 -0.07939 -0.07658 -1.58557 D90 -1.84951 0.00096 0.00000 -0.04433 -0.04426 -1.89378 D91 -0.07548 0.00232 0.00000 -0.01986 -0.02041 -0.09589 D92 2.99960 -0.00188 0.00000 -0.04563 -0.04539 2.95421 D93 1.21392 -0.00110 0.00000 -0.09414 -0.09540 1.11851 D94 2.98795 0.00026 0.00000 -0.06967 -0.07155 2.91640 D95 -0.22016 -0.00394 0.00000 -0.09545 -0.09652 -0.31669 D96 0.10056 -0.00084 0.00000 0.01405 0.01379 0.11436 D97 -0.40733 0.00004 0.00000 -0.02249 -0.02274 -0.43006 D98 1.16351 0.00421 0.00000 0.07150 0.07138 1.23489 D99 -2.03856 -0.00341 0.00000 -0.01089 -0.01073 -2.04930 D100 0.48495 -0.00177 0.00000 0.01680 0.01624 0.50119 D101 -0.02294 -0.00089 0.00000 -0.01974 -0.02030 -0.04323 D102 1.54790 0.00328 0.00000 0.07425 0.07382 1.62172 D103 -1.65417 -0.00435 0.00000 -0.00814 -0.00829 -1.66246 D104 2.24491 -0.00151 0.00000 0.02075 0.02090 2.26581 D105 1.73702 -0.00062 0.00000 -0.01580 -0.01564 1.72139 D106 -2.97533 0.00354 0.00000 0.07820 0.07848 -2.89685 D107 0.10579 -0.00408 0.00000 -0.00420 -0.00363 0.10215 D108 -0.81913 0.00052 0.00000 0.07004 0.07143 -0.74770 D109 -1.32702 0.00140 0.00000 0.03350 0.03490 -1.29212 D110 0.24382 0.00557 0.00000 0.12749 0.12901 0.37283 D111 -2.95826 -0.00206 0.00000 0.04510 0.04690 -2.91136 D112 -0.85677 0.00235 0.00000 0.00711 0.00817 -0.84861 D113 -0.58236 0.00060 0.00000 -0.02821 -0.02740 -0.60975 D114 1.02404 0.00430 0.00000 0.01300 0.01261 1.03665 D115 -2.18235 0.00024 0.00000 -0.01216 -0.01178 -2.19414 Item Value Threshold Converged? Maximum Force 0.008941 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.157108 0.001800 NO RMS Displacement 0.027109 0.001200 NO Predicted change in Energy= 8.547191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160561 -1.951546 -0.394528 2 1 0 -0.031234 -0.902166 -0.486062 3 6 0 1.451305 -2.435019 -0.400498 4 1 0 2.354475 -1.863220 -0.311081 5 1 0 1.604203 -3.497942 -0.324489 6 6 0 -0.785125 -2.980275 -0.387397 7 1 0 -0.349518 -3.969903 -0.384450 8 1 0 -1.817920 -3.011584 -0.104248 9 6 0 0.471955 -3.646272 -2.665611 10 1 0 0.655219 -4.706319 -2.775066 11 6 0 1.634250 -2.921777 -2.644000 12 1 0 2.562723 -3.466328 -2.642930 13 1 0 1.738701 -1.864808 -2.704951 14 6 0 -0.885399 -3.398373 -2.462018 15 1 0 -1.399245 -2.470408 -2.523348 16 1 0 -1.463585 -4.299663 -2.353322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070684 0.000000 3 C 1.378333 2.134217 0.000000 4 H 2.197277 2.577955 1.072691 0.000000 5 H 2.116683 3.072265 1.076550 1.798722 0.000000 6 C 1.397374 2.212831 2.301976 3.333275 2.445572 7 H 2.081837 3.085877 2.366239 3.428567 2.010813 8 H 2.263257 2.790641 3.332871 4.332482 3.463521 9 C 2.850768 3.540304 2.749000 3.502423 2.604772 10 H 3.674292 4.492476 3.380996 4.128184 2.892416 11 C 2.858886 3.392545 2.302977 2.661161 2.390188 12 H 3.622190 4.237407 2.706908 2.837400 2.508970 13 H 2.799304 2.997135 2.391284 2.471799 2.889950 14 C 2.731640 3.296218 3.261611 4.180910 3.282844 15 H 2.689625 2.912279 3.554346 4.399229 3.861541 16 H 3.462423 4.132950 3.973286 4.968358 3.764338 6 7 8 9 10 6 C 0.000000 7 H 1.081261 0.000000 8 H 1.071364 1.775695 0.000000 9 C 2.685900 2.446068 3.493842 0.000000 10 H 3.279449 2.695710 4.015198 1.081326 0.000000 11 C 3.308935 3.184254 4.286710 1.369778 2.039674 12 H 4.065927 3.719606 5.083477 2.098620 2.278949 13 H 3.603473 3.765210 4.552835 2.186277 3.041880 14 C 2.118706 2.220384 2.564816 1.394745 2.045049 15 H 2.280217 2.815190 2.514001 2.214561 3.046881 16 H 2.462916 2.286120 2.615919 2.066581 2.198310 11 12 13 14 15 11 C 0.000000 12 H 1.076383 0.000000 13 H 1.063865 1.802144 0.000000 14 C 2.570776 3.453533 3.049055 0.000000 15 H 3.069264 4.086973 3.201005 1.062505 0.000000 16 H 3.402888 4.121829 4.038167 1.076307 1.838266 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 1.398939 0.179076 0.405017 2 1 0 1.773962 0.279817 1.402801 3 6 0 0.947115 1.278848 -0.292234 4 1 0 1.078458 2.309672 -0.026120 5 1 0 0.560411 1.135800 -1.286697 6 6 0 1.179793 -1.011339 -0.293225 7 1 0 0.701484 -0.869768 -1.252549 8 1 0 1.623482 -1.983919 -0.222171 9 6 0 -1.373010 -0.188719 -0.149872 10 1 0 -1.930594 -0.317762 -1.067322 11 6 0 -1.292209 1.126709 0.223507 12 1 0 -1.691052 1.863505 -0.452256 13 1 0 -0.944899 1.515588 1.150845 14 6 0 -0.825297 -1.400891 0.269606 15 1 0 -0.408553 -1.639461 1.217407 16 1 0 -0.974683 -2.195579 -0.440740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5224448 3.7782954 2.3530879 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 228.9885385715 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) = -231.571962280 A.U. after 13 cycles Convg = 0.3651D-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 0.029574466 -0.019008915 0.028397437 2 1 -0.006567001 -0.000813732 0.003940346 3 6 -0.001134355 0.002764965 -0.008889025 4 1 -0.004236695 0.007400070 -0.003397896 5 1 0.000378622 0.007868964 0.014358615 6 6 -0.002113317 -0.031227897 -0.039816841 7 1 -0.004096849 0.006478594 0.026144007 8 1 -0.001589299 0.016405213 -0.003053456 9 6 0.019126976 -0.019064330 -0.034147006 10 1 0.001954586 -0.000702122 0.006384425 11 6 -0.016763225 0.002411877 0.013860688 12 1 -0.001110467 0.001055905 -0.006147670 13 1 -0.005902721 0.004188565 -0.009361958 14 6 0.003315807 0.012262558 0.044374770 15 1 -0.001320799 0.003428534 -0.020396186 16 1 -0.009515728 0.006551752 -0.012250250 ------------------------------------------------------------------- Cartesian Forces: Max 0.044374770 RMS 0.015527836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010362844 RMS 0.002662916 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 --- 0.00247 0.02090 0.02371 0.02681 0.03108 Eigenvalues --- 0.03440 0.03561 0.03807 0.03849 0.04077 Eigenvalues --- 0.04196 0.04348 0.04590 0.04745 0.05008 Eigenvalues --- 0.05243 0.05644 0.05940 0.06119 0.06350 Eigenvalues --- 0.07729 0.07918 0.08568 0.09479 0.10489 Eigenvalues --- 0.10852 0.11437 0.13548 0.24193 0.25396 Eigenvalues --- 0.27415 0.27526 0.28795 0.28975 0.29826 Eigenvalues --- 0.30407 0.32255 0.33414 0.34170 0.36525 Eigenvalues --- 0.36526 0.36594 Eigenvectors required to have negative eigenvalues: D22 D110 D73 D30 R19 1 0.23157 -0.20357 -0.20288 0.20162 0.18196 D72 R14 D93 D26 D95 1 -0.17567 -0.16042 0.15519 0.15332 0.13196 RFO step: Lambda0=2.494072603D-03 Lambda=-2.02135077D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.060 Iteration 1 RMS(Cart)= 0.02503071 RMS(Int)= 0.00121153 Iteration 2 RMS(Cart)= 0.00071221 RMS(Int)= 0.00067171 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00067171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02330 0.00004 0.00000 0.00121 0.00121 2.02451 R2 2.60467 -0.01036 0.00000 0.00649 0.00739 2.61206 R3 2.64065 0.00187 0.00000 -0.01899 -0.01811 2.62255 R4 5.28992 -0.00342 0.00000 -0.05743 -0.05687 5.23304 R5 5.16205 -0.00105 0.00000 0.03676 0.03625 5.19830 R6 5.08265 0.00526 0.00000 -0.04741 -0.04821 5.03444 R7 2.02709 -0.00072 0.00000 -0.00049 -0.00022 2.02688 R8 2.03438 -0.00273 0.00000 -0.00227 -0.00193 2.03245 R9 5.19486 0.00010 0.00000 -0.03580 -0.03803 5.15683 R10 4.35200 0.00066 0.00000 -0.02224 -0.02220 4.32980 R11 5.11532 0.00070 0.00000 -0.03016 -0.02982 5.08549 R12 4.51887 0.00203 0.00000 -0.00661 -0.00606 4.51281 R13 5.02886 0.00215 0.00000 -0.02751 -0.02721 5.00165 R14 4.92231 0.00321 0.00000 -0.09432 -0.09573 4.82658 R15 4.51680 0.00259 0.00000 -0.04611 -0.04533 4.47147 R16 2.04329 -0.00452 0.00000 -0.00394 -0.00288 2.04041 R17 2.02458 0.00153 0.00000 0.00027 0.00081 2.02539 R18 5.07562 -0.00162 0.00000 0.07325 0.07193 5.14755 R19 4.00377 -0.00665 0.00000 0.11063 0.11105 4.11483 R20 4.30899 0.00186 0.00000 0.00931 0.00929 4.31827 R21 4.65424 -0.00154 0.00000 0.06834 0.06896 4.72320 R22 4.62240 0.00768 0.00000 0.04287 0.04278 4.66518 R23 4.19592 0.00319 0.00000 0.01283 0.01475 4.21067 R24 4.84680 -0.00329 0.00000 0.07133 0.07088 4.91768 R25 2.04341 0.00037 0.00000 -0.00128 -0.00128 2.04213 R26 2.58850 -0.00892 0.00000 0.00585 0.00571 2.59421 R27 2.63569 0.00631 0.00000 -0.01893 -0.01941 2.61628 R28 2.03407 -0.00067 0.00000 -0.00159 -0.00154 2.03253 R29 2.01041 0.00018 0.00000 -0.00133 -0.00116 2.00925 R30 2.00784 -0.00130 0.00000 -0.00007 0.00044 2.00829 R31 2.03393 0.00148 0.00000 -0.00090 -0.00070 2.03322 A1 2.10734 0.00022 0.00000 -0.00440 -0.00452 2.10282 A2 2.21523 -0.00193 0.00000 -0.01569 -0.01715 2.19808 A3 1.57086 -0.00013 0.00000 0.00419 0.00534 1.57620 A4 1.96689 -0.00128 0.00000 0.02942 0.02997 1.99686 A5 1.58832 -0.00140 0.00000 0.02727 0.02815 1.61647 A6 1.95578 0.00154 0.00000 0.02438 0.02499 1.98077 A7 1.74113 0.00176 0.00000 -0.01816 -0.01843 1.72270 A8 2.06234 0.00047 0.00000 -0.02305 -0.02346 2.03888 A9 1.99167 -0.00224 0.00000 0.02209 0.02091 2.01258 A10 1.16755 -0.00067 0.00000 -0.02264 -0.02313 1.14442 A11 1.24471 -0.00240 0.00000 -0.03644 -0.03692 1.20779 A12 2.21570 -0.00214 0.00000 -0.01064 -0.01044 2.20526 A13 2.07034 0.00106 0.00000 0.00701 0.00702 2.07735 A14 1.39439 0.00162 0.00000 0.01399 0.01379 1.40818 A15 1.72414 -0.00036 0.00000 0.00141 0.00103 1.72517 A16 2.11966 -0.00046 0.00000 0.00773 0.00681 2.12647 A17 1.98323 0.00079 0.00000 0.00668 0.00632 1.98955 A18 2.21869 -0.00095 0.00000 0.00146 0.00152 2.22022 A19 1.49717 0.00136 0.00000 -0.01747 -0.01728 1.47989 A20 1.42228 0.00007 0.00000 0.01307 0.01337 1.43566 A21 1.18533 0.00154 0.00000 0.00043 0.00092 1.18625 A22 1.86127 0.00109 0.00000 -0.00614 -0.00656 1.85471 A23 0.78952 -0.00205 0.00000 0.00864 0.00884 0.79835 A24 0.86824 -0.00134 0.00000 0.00128 0.00148 0.86972 A25 0.71235 -0.00083 0.00000 0.00574 0.00571 0.71806 A26 1.98359 0.00019 0.00000 0.02909 0.02774 2.01133 A27 2.31211 -0.00365 0.00000 -0.01852 -0.02074 2.29137 A28 1.43182 0.00064 0.00000 -0.02113 -0.02176 1.41007 A29 2.18552 0.00226 0.00000 -0.02932 -0.03001 2.15550 A30 1.94003 0.00117 0.00000 0.01980 0.01877 1.95880 A31 1.89200 0.00514 0.00000 -0.04749 -0.04724 1.84476 A32 1.18408 0.00514 0.00000 -0.04701 -0.04640 1.13768 A33 2.30246 0.00310 0.00000 -0.02086 -0.02257 2.27989 A34 1.56527 0.00053 0.00000 -0.03138 -0.03186 1.53341 A35 1.50049 0.00124 0.00000 0.00111 0.00096 1.50145 A36 0.91088 0.00088 0.00000 -0.01878 -0.01880 0.89208 A37 0.82173 0.00208 0.00000 -0.01061 -0.01056 0.81116 A38 0.79243 -0.00005 0.00000 -0.00787 -0.00818 0.78425 A39 0.87444 -0.00089 0.00000 0.00256 0.00305 0.87750 A40 0.93913 -0.00076 0.00000 0.02316 0.02333 0.96246 A41 2.04314 0.00027 0.00000 -0.02284 -0.02320 2.01994 A42 1.71946 -0.00301 0.00000 0.01863 0.01952 1.73898 A43 0.96059 -0.00113 0.00000 0.01522 0.01574 0.97633 A44 0.81664 -0.00043 0.00000 0.03971 0.04008 0.85672 A45 1.64399 0.00085 0.00000 -0.02652 -0.02699 1.61700 A46 1.85637 -0.00269 0.00000 0.03269 0.03380 1.89018 A47 1.99135 -0.00030 0.00000 0.00143 0.00093 1.99227 A48 1.82617 -0.00117 0.00000 -0.00672 -0.00656 1.81961 A49 1.59241 0.00046 0.00000 -0.00115 -0.00042 1.59199 A50 1.91796 -0.00045 0.00000 0.03606 0.03514 1.95310 A51 1.95659 0.00206 0.00000 0.01716 0.01724 1.97383 A52 1.93259 0.00167 0.00000 0.02032 0.02046 1.95305 A53 2.38834 -0.00390 0.00000 -0.03359 -0.03449 2.35385 A54 0.72055 -0.00082 0.00000 0.00643 0.00643 0.72698 A55 2.04190 0.00164 0.00000 -0.00672 -0.00786 2.03404 A56 1.53771 0.00068 0.00000 -0.01876 -0.01851 1.51920 A57 1.19012 -0.00011 0.00000 0.02214 0.02258 1.21270 A58 1.45849 0.00083 0.00000 0.00798 0.00830 1.46679 A59 1.87164 -0.00034 0.00000 0.01670 0.01631 1.88795 A60 2.05371 -0.00082 0.00000 0.00996 0.00996 2.06367 A61 2.22420 0.00289 0.00000 -0.02025 -0.02019 2.20400 A62 2.00204 -0.00232 0.00000 0.01067 0.01066 2.01270 A63 1.43698 -0.00169 0.00000 0.02102 0.02070 1.45767 A64 0.84429 -0.00040 0.00000 -0.00193 -0.00208 0.84220 A65 0.88094 0.00032 0.00000 -0.01740 -0.01731 0.86363 A66 1.40198 -0.00012 0.00000 -0.00837 -0.00907 1.39291 A67 2.18070 0.00261 0.00000 -0.02341 -0.02313 2.15757 A68 0.74722 0.00000 0.00000 -0.00493 -0.00501 0.74221 A69 1.97745 0.00331 0.00000 -0.05528 -0.05564 1.92181 A70 1.38941 0.00285 0.00000 -0.02355 -0.02337 1.36605 A71 2.11160 0.00088 0.00000 -0.00297 -0.00449 2.10712 A72 1.31348 0.00329 0.00000 -0.05764 -0.05776 1.25572 A73 1.40821 0.00209 0.00000 -0.00019 0.00022 1.40844 A74 2.23630 -0.00147 0.00000 -0.01475 -0.01586 2.22045 A75 1.97001 0.00101 0.00000 0.02139 0.02103 1.99105 A76 2.06848 -0.00049 0.00000 0.00320 0.00179 2.07027 D1 0.21000 -0.00084 0.00000 -0.02609 -0.02669 0.18331 D2 -3.12226 -0.00277 0.00000 -0.00451 -0.00516 -3.12742 D3 -2.04623 -0.00011 0.00000 -0.03546 -0.03594 -2.08217 D4 -1.64152 -0.00118 0.00000 -0.01807 -0.01859 -1.66011 D5 -1.72063 -0.00048 0.00000 0.00320 0.00284 -1.71779 D6 -3.03007 -0.00268 0.00000 0.01658 0.01606 -3.01401 D7 -0.07914 -0.00461 0.00000 0.03816 0.03759 -0.04155 D8 0.99690 -0.00195 0.00000 0.00721 0.00681 1.00370 D9 1.40160 -0.00302 0.00000 0.02459 0.02416 1.42576 D10 1.32249 -0.00232 0.00000 0.04586 0.04559 1.36808 D11 2.37251 -0.00093 0.00000 -0.00527 -0.00546 2.36705 D12 -0.95975 -0.00285 0.00000 0.01631 0.01607 -0.94368 D13 0.11628 -0.00019 0.00000 -0.01464 -0.01471 0.10157 D14 0.52099 -0.00126 0.00000 0.00275 0.00264 0.52363 D15 0.44188 -0.00056 0.00000 0.02401 0.02407 0.46595 D16 2.12934 -0.00225 0.00000 -0.01032 -0.01023 2.11911 D17 -1.20292 -0.00417 0.00000 0.01126 0.01130 -1.19161 D18 -0.12688 -0.00151 0.00000 -0.01969 -0.01948 -0.14637 D19 0.27782 -0.00258 0.00000 -0.00230 -0.00213 0.27569 D20 0.19871 -0.00189 0.00000 0.01896 0.01930 0.21802 D21 3.03904 0.00490 0.00000 0.02639 0.02468 3.06373 D22 -0.46476 -0.00314 0.00000 0.14469 0.14379 -0.32097 D23 2.01127 -0.00063 0.00000 0.06532 0.06495 2.07622 D24 1.66432 -0.00240 0.00000 0.07628 0.07551 1.73983 D25 0.00335 0.00671 0.00000 -0.02049 -0.02189 -0.01855 D26 2.78273 -0.00133 0.00000 0.09781 0.09721 2.87994 D27 -1.02443 0.00119 0.00000 0.01844 0.01837 -1.00605 D28 -1.37138 -0.00059 0.00000 0.02940 0.02893 -1.34245 D29 1.12511 0.00866 0.00000 0.01080 0.00997 1.13508 D30 -2.37869 0.00062 0.00000 0.12909 0.12908 -2.24962 D31 0.09734 0.00314 0.00000 0.04973 0.05024 0.14758 D32 -0.24962 0.00136 0.00000 0.06069 0.06080 -0.18882 D33 -2.89495 0.00031 0.00000 -0.06785 -0.06789 -2.96285 D34 -0.60572 -0.00288 0.00000 -0.07497 -0.07631 -0.68203 D35 -0.89133 -0.00091 0.00000 -0.03286 -0.03229 -0.92362 D36 -1.30568 -0.00111 0.00000 -0.04025 -0.03956 -1.34524 D37 -2.72915 0.00306 0.00000 0.05797 0.05801 -2.67114 D38 -1.72771 0.00306 0.00000 0.06104 0.06087 -1.66684 D39 2.02727 0.00161 0.00000 0.02728 0.02726 2.05454 D40 -2.31478 0.00299 0.00000 0.04565 0.04484 -2.26994 D41 1.29636 0.00232 0.00000 0.05910 0.05941 1.35576 D42 2.29780 0.00232 0.00000 0.06216 0.06226 2.36006 D43 -0.23041 0.00087 0.00000 0.02841 0.02866 -0.20175 D44 1.71073 0.00225 0.00000 0.04678 0.04623 1.75696 D45 2.16255 0.00290 0.00000 0.07931 0.07970 2.24225 D46 -3.11920 0.00290 0.00000 0.08237 0.08256 -3.03664 D47 0.63578 0.00145 0.00000 0.04862 0.04896 0.68474 D48 2.57692 0.00283 0.00000 0.06699 0.06653 2.64345 D49 -0.55602 0.00007 0.00000 0.01801 0.01804 -0.53799 D50 -1.07819 0.00081 0.00000 0.03693 0.03701 -1.04117 D51 -2.29808 0.00101 0.00000 -0.00224 -0.00184 -2.29992 D52 -0.22842 0.00116 0.00000 0.02444 0.02503 -0.20339 D53 -2.80948 0.00190 0.00000 0.01979 0.01963 -2.78985 D54 2.95154 0.00264 0.00000 0.03871 0.03860 2.99015 D55 1.73165 0.00285 0.00000 -0.00046 -0.00025 1.73140 D56 -2.48188 0.00300 0.00000 0.02622 0.02662 -2.45526 D57 2.98007 0.00057 0.00000 0.06014 0.05998 3.04005 D58 2.45791 0.00131 0.00000 0.07906 0.07896 2.53686 D59 1.23801 0.00152 0.00000 0.03989 0.04010 1.27811 D60 -2.97552 0.00166 0.00000 0.06657 0.06697 -2.90855 D61 -2.32303 0.00093 0.00000 0.06461 0.06414 -2.25889 D62 -2.84520 0.00167 0.00000 0.08353 0.08312 -2.76208 D63 2.21809 0.00188 0.00000 0.04436 0.04427 2.26236 D64 -1.99543 0.00202 0.00000 0.07104 0.07114 -1.92430 D65 1.07890 -0.00130 0.00000 -0.01993 -0.01939 1.05951 D66 0.54396 -0.00278 0.00000 -0.00837 -0.00854 0.53542 D67 1.03996 -0.00312 0.00000 -0.01102 -0.01143 1.02853 D68 2.39411 -0.00240 0.00000 -0.03907 -0.03921 2.35489 D69 0.24956 -0.00397 0.00000 -0.05665 -0.05670 0.19285 D70 3.02682 -0.00504 0.00000 -0.08525 -0.08511 2.94171 D71 -2.76037 -0.00537 0.00000 -0.08790 -0.08800 -2.84836 D72 -1.40622 -0.00466 0.00000 -0.11595 -0.11577 -1.52200 D73 2.73241 -0.00623 0.00000 -0.13353 -0.13327 2.59915 D74 2.24008 -0.00196 0.00000 -0.01305 -0.01313 2.22695 D75 2.73608 -0.00229 0.00000 -0.01570 -0.01602 2.72006 D76 -2.19296 -0.00158 0.00000 -0.04375 -0.04379 -2.23676 D77 1.94567 -0.00315 0.00000 -0.06133 -0.06129 1.88439 D78 -2.98669 -0.00334 0.00000 -0.00848 -0.00886 -2.99555 D79 -2.49070 -0.00368 0.00000 -0.01113 -0.01175 -2.50244 D80 -1.13655 -0.00296 0.00000 -0.03918 -0.03953 -1.17608 D81 3.00209 -0.00453 0.00000 -0.05676 -0.05702 2.94507 D82 -1.92500 -0.00171 0.00000 0.00873 0.00881 -1.91619 D83 -0.91289 0.00168 0.00000 -0.05810 -0.05859 -0.97148 D84 0.27316 0.00073 0.00000 0.05717 0.05696 0.33012 D85 2.07105 0.00216 0.00000 0.03480 0.03412 2.10516 D86 -1.16204 -0.00146 0.00000 0.04088 0.04101 -1.12103 D87 -0.15037 0.00189 0.00000 0.07308 0.07493 -0.07543 D88 1.64752 0.00332 0.00000 0.05070 0.05209 1.69961 D89 -1.58557 -0.00031 0.00000 0.05678 0.05898 -1.52659 D90 -1.89378 0.00067 0.00000 0.04976 0.04999 -1.84379 D91 -0.09589 0.00209 0.00000 0.02739 0.02715 -0.06874 D92 2.95421 -0.00153 0.00000 0.03347 0.03404 2.98825 D93 1.11851 -0.00102 0.00000 0.09660 0.09564 1.21415 D94 2.91640 0.00041 0.00000 0.07422 0.07279 2.98920 D95 -0.31669 -0.00322 0.00000 0.08030 0.07969 -0.23700 D96 0.11436 -0.00097 0.00000 -0.01215 -0.01241 0.10194 D97 -0.43006 -0.00021 0.00000 0.02665 0.02622 -0.40385 D98 1.23489 0.00427 0.00000 -0.06888 -0.06910 1.16579 D99 -2.04930 -0.00384 0.00000 0.01493 0.01495 -2.03434 D100 0.50119 -0.00200 0.00000 -0.01155 -0.01179 0.48939 D101 -0.04323 -0.00123 0.00000 0.02725 0.02684 -0.01640 D102 1.62172 0.00325 0.00000 -0.06827 -0.06848 1.55324 D103 -1.66246 -0.00487 0.00000 0.01554 0.01557 -1.64689 D104 2.26581 -0.00160 0.00000 -0.01951 -0.01915 2.24665 D105 1.72139 -0.00083 0.00000 0.01930 0.01948 1.74086 D106 -2.89685 0.00365 0.00000 -0.07623 -0.07584 -2.97269 D107 0.10215 -0.00447 0.00000 0.00758 0.00821 0.11037 D108 -0.74770 0.00005 0.00000 -0.06580 -0.06430 -0.81201 D109 -1.29212 0.00081 0.00000 -0.02700 -0.02567 -1.31780 D110 0.37283 0.00529 0.00000 -0.12252 -0.12099 0.25184 D111 -2.91136 -0.00283 0.00000 -0.03871 -0.03694 -2.94829 D112 -0.84861 0.00266 0.00000 -0.00978 -0.00865 -0.85726 D113 -0.60975 0.00076 0.00000 0.02633 0.02719 -0.58256 D114 1.03665 0.00418 0.00000 0.00010 -0.00038 1.03626 D115 -2.19414 0.00070 0.00000 0.00606 0.00636 -2.18778 Item Value Threshold Converged? Maximum Force 0.010363 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.152032 0.001800 NO RMS Displacement 0.025102 0.001200 NO Predicted change in Energy=-5.406930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166675 -1.969574 -0.387078 2 1 0 -0.019115 -0.916046 -0.444501 3 6 0 1.460361 -2.455769 -0.411152 4 1 0 2.358988 -1.876316 -0.326736 5 1 0 1.619347 -3.518495 -0.365406 6 6 0 -0.798392 -2.966395 -0.356064 7 1 0 -0.417581 -3.976608 -0.372943 8 1 0 -1.844335 -2.931132 -0.124767 9 6 0 0.487974 -3.676222 -2.649838 10 1 0 0.691416 -4.734254 -2.733346 11 6 0 1.625342 -2.907477 -2.651348 12 1 0 2.577512 -3.407452 -2.666909 13 1 0 1.667710 -1.846742 -2.710935 14 6 0 -0.862788 -3.421537 -2.484463 15 1 0 -1.347798 -2.476571 -2.519406 16 1 0 -1.463947 -4.305013 -2.359108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071324 0.000000 3 C 1.382241 2.135581 0.000000 4 H 2.195125 2.567364 1.072577 0.000000 5 H 2.123649 3.076289 1.075527 1.801477 0.000000 6 C 1.387793 2.195228 2.316407 3.340387 2.479993 7 H 2.090393 3.087221 2.416833 3.481767 2.087822 8 H 2.244451 2.737559 3.350971 4.338358 3.521363 9 C 2.852360 3.569204 2.728874 3.483842 2.554116 10 H 3.663848 4.508035 3.342956 4.091501 2.818912 11 C 2.852067 3.397088 2.291230 2.646761 2.366201 12 H 3.616249 4.229500 2.691127 2.805092 2.495461 13 H 2.769207 2.974609 2.388076 2.482568 2.880730 14 C 2.750820 3.339268 3.260115 4.174126 3.265088 15 H 2.664113 2.916482 3.511542 4.348375 3.811729 16 H 3.464405 4.151910 3.970619 4.964266 3.755018 6 7 8 9 10 6 C 0.000000 7 H 1.079737 0.000000 8 H 1.071792 1.786124 0.000000 9 C 2.723966 2.468707 3.517215 0.000000 10 H 3.316071 2.715770 4.060292 1.080646 0.000000 11 C 3.338605 3.241559 4.292182 1.372799 2.053304 12 H 4.114762 3.815338 5.122704 2.106821 2.306984 13 H 3.588970 3.788269 4.494289 2.177729 3.048176 14 C 2.177472 2.228190 2.602325 1.384475 2.049566 15 H 2.285131 2.778978 2.487462 2.196869 3.049803 16 H 2.499409 2.268828 2.650381 2.071207 2.229325 11 12 13 14 15 11 C 0.000000 12 H 1.075567 0.000000 13 H 1.063251 1.807067 0.000000 14 C 2.546153 3.445162 2.989095 0.000000 15 H 3.007100 4.036874 3.086529 1.062740 0.000000 16 H 3.403266 4.151354 3.996768 1.075935 1.839127 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 1.388179 0.253115 0.390781 2 1 0 1.788166 0.388723 1.375340 3 6 0 0.861808 1.324618 -0.305930 4 1 0 0.939114 2.359348 -0.034308 5 1 0 0.454478 1.159401 -1.287532 6 6 0 1.269278 -0.955531 -0.280789 7 1 0 0.771940 -0.903545 -1.237755 8 1 0 1.745612 -1.902480 -0.122260 9 6 0 -1.360674 -0.253622 -0.177533 10 1 0 -1.892116 -0.392244 -1.108204 11 6 0 -1.345628 1.052609 0.244500 12 1 0 -1.785820 1.798559 -0.393179 13 1 0 -1.000851 1.405563 1.186336 14 6 0 -0.783659 -1.430643 0.267939 15 1 0 -0.331933 -1.607487 1.213500 16 1 0 -0.864418 -2.249120 -0.425754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5383615 3.7435597 2.3448128 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 228.8021535598 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) = -231.572839894 A.U. after 13 cycles Convg = 0.3782D-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 0.022577086 -0.017721925 0.031797545 2 1 -0.005598297 -0.000866527 0.002853226 3 6 0.001977472 -0.000132464 -0.018948787 4 1 -0.004039555 0.006488695 -0.001580052 5 1 -0.000278467 0.006586585 0.017220403 6 6 -0.000891919 -0.024515312 -0.033648703 7 1 -0.002728761 0.006506646 0.026362097 8 1 0.000178130 0.014138767 -0.002715683 9 6 0.011597314 -0.017472603 -0.036885992 10 1 0.001905957 -0.000473092 0.005722334 11 6 -0.013532950 0.004443368 0.022366117 12 1 -0.001013672 0.001050924 -0.005341925 13 1 -0.004854739 0.004236961 -0.012117430 14 6 0.004800257 0.008847878 0.036995550 15 1 -0.001658849 0.002873316 -0.020100511 16 1 -0.008439006 0.006008782 -0.011978189 ------------------------------------------------------------------- Cartesian Forces: Max 0.036995550 RMS 0.014591700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008054095 RMS 0.002359261 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01275 0.00885 0.02227 0.02452 0.02869 Eigenvalues --- 0.03179 0.03453 0.03660 0.03848 0.04068 Eigenvalues --- 0.04094 0.04306 0.04362 0.04677 0.04951 Eigenvalues --- 0.05231 0.05559 0.06026 0.06051 0.06126 Eigenvalues --- 0.07306 0.07693 0.08472 0.09402 0.10295 Eigenvalues --- 0.10744 0.11290 0.13419 0.24396 0.25816 Eigenvalues --- 0.27051 0.27868 0.28892 0.29112 0.29891 Eigenvalues --- 0.30520 0.32064 0.33437 0.33964 0.35679 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R24 R10 R23 1 0.32174 0.25841 0.21068 -0.20776 0.19928 D22 R11 D26 R5 R18 1 0.19534 -0.18778 0.15916 0.15640 0.15248 RFO step: Lambda0=2.630795202D-04 Lambda=-1.79367407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.01879143 RMS(Int)= 0.00078119 Iteration 2 RMS(Cart)= 0.00050281 RMS(Int)= 0.00044727 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00044727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02451 -0.00003 0.00000 0.00096 0.00096 2.02547 R2 2.61206 -0.00805 0.00000 -0.01215 -0.01272 2.59934 R3 2.62255 -0.00036 0.00000 -0.00618 -0.00620 2.61635 R4 5.23304 -0.00183 0.00000 0.01745 0.01698 5.25002 R5 5.19830 -0.00068 0.00000 0.02356 0.02260 5.22090 R6 5.03444 0.00517 0.00000 0.10068 0.10031 5.13475 R7 2.02688 -0.00036 0.00000 -0.00126 -0.00141 2.02547 R8 2.03245 -0.00294 0.00000 -0.01083 -0.01031 2.02214 R9 5.15683 0.00018 0.00000 0.02954 0.02972 5.18655 R10 4.32980 -0.00093 0.00000 -0.04051 -0.04029 4.28951 R11 5.08549 -0.00042 0.00000 -0.03151 -0.03172 5.05378 R12 4.51281 0.00179 0.00000 0.01435 0.01467 4.52748 R13 5.00165 0.00110 0.00000 -0.01065 -0.01034 4.99131 R14 4.82658 0.00401 0.00000 0.11410 0.11420 4.94079 R15 4.47147 0.00252 0.00000 0.04016 0.03995 4.51143 R16 2.04041 -0.00469 0.00000 -0.01489 -0.01364 2.02677 R17 2.02539 0.00074 0.00000 -0.00050 -0.00057 2.02483 R18 5.14755 -0.00187 0.00000 0.00847 0.00861 5.15616 R19 4.11483 -0.00453 0.00000 -0.01424 -0.01404 4.10078 R20 4.31827 0.00277 0.00000 0.06351 0.06403 4.38230 R21 4.72320 -0.00015 0.00000 0.02399 0.02348 4.74668 R22 4.66518 0.00700 0.00000 0.13925 0.13879 4.80397 R23 4.21067 0.00442 0.00000 0.08680 0.08600 4.29667 R24 4.91768 -0.00248 0.00000 -0.00528 -0.00473 4.91295 R25 2.04213 0.00038 0.00000 -0.00025 -0.00025 2.04187 R26 2.59421 -0.00595 0.00000 -0.00604 -0.00553 2.58868 R27 2.61628 0.00331 0.00000 -0.00444 -0.00385 2.61243 R28 2.03253 -0.00001 0.00000 0.00124 0.00145 2.03398 R29 2.00925 0.00017 0.00000 -0.00207 -0.00184 2.00742 R30 2.00829 -0.00132 0.00000 -0.00391 -0.00323 2.00506 R31 2.03322 0.00054 0.00000 -0.00260 -0.00225 2.03097 A1 2.10282 0.00023 0.00000 -0.00751 -0.00771 2.09511 A2 2.19808 -0.00143 0.00000 -0.02504 -0.02517 2.17291 A3 1.57620 -0.00024 0.00000 -0.00140 -0.00180 1.57440 A4 1.99686 -0.00112 0.00000 -0.00730 -0.00786 1.98901 A5 1.61647 -0.00115 0.00000 -0.00734 -0.00746 1.60901 A6 1.98077 0.00111 0.00000 0.03054 0.03017 2.01094 A7 1.72270 0.00100 0.00000 -0.00327 -0.00293 1.71978 A8 2.03888 -0.00017 0.00000 -0.02145 -0.02149 2.01739 A9 2.01258 -0.00191 0.00000 -0.02260 -0.02302 1.98956 A10 1.14442 -0.00074 0.00000 -0.01782 -0.01778 1.12665 A11 1.20779 -0.00225 0.00000 -0.03706 -0.03685 1.17093 A12 2.20526 -0.00200 0.00000 -0.02303 -0.02286 2.18240 A13 2.07735 0.00050 0.00000 0.00690 0.00574 2.08309 A14 1.40818 0.00136 0.00000 0.00801 0.00768 1.41586 A15 1.72517 -0.00008 0.00000 0.00583 0.00542 1.73060 A16 2.12647 -0.00001 0.00000 0.00884 0.00851 2.13499 A17 1.98955 0.00105 0.00000 0.00718 0.00629 1.99584 A18 2.22022 -0.00017 0.00000 0.01044 0.01035 2.23056 A19 1.47989 0.00140 0.00000 0.01716 0.01733 1.49722 A20 1.43566 0.00021 0.00000 0.00838 0.00867 1.44433 A21 1.18625 0.00213 0.00000 0.03580 0.03595 1.22220 A22 1.85471 0.00197 0.00000 0.03986 0.03986 1.89458 A23 0.79835 -0.00134 0.00000 -0.00091 -0.00099 0.79736 A24 0.86972 -0.00074 0.00000 -0.00570 -0.00593 0.86379 A25 0.71806 -0.00049 0.00000 0.00071 0.00067 0.71873 A26 2.01133 0.00041 0.00000 0.02313 0.02150 2.03283 A27 2.29137 -0.00301 0.00000 -0.03885 -0.03874 2.25263 A28 1.41007 0.00106 0.00000 0.01469 0.01435 1.42441 A29 2.15550 0.00189 0.00000 0.01720 0.01677 2.17227 A30 1.95880 0.00119 0.00000 0.00175 0.00079 1.95959 A31 1.84476 0.00461 0.00000 0.04580 0.04538 1.89013 A32 1.13768 0.00497 0.00000 0.04796 0.04803 1.18571 A33 2.27989 0.00190 0.00000 0.00686 0.00659 2.28648 A34 1.53341 0.00025 0.00000 -0.00852 -0.00773 1.52568 A35 1.50145 0.00091 0.00000 0.01189 0.01214 1.51359 A36 0.89208 0.00037 0.00000 -0.00838 -0.00852 0.88355 A37 0.81116 0.00123 0.00000 0.00244 0.00237 0.81354 A38 0.78425 -0.00048 0.00000 -0.01377 -0.01377 0.77048 A39 0.87750 -0.00101 0.00000 0.00264 0.00224 0.87973 A40 0.96246 -0.00127 0.00000 0.00606 0.00577 0.96823 A41 2.01994 0.00006 0.00000 -0.01256 -0.01239 2.00754 A42 1.73898 -0.00228 0.00000 -0.00776 -0.00816 1.73082 A43 0.97633 -0.00144 0.00000 0.00322 0.00282 0.97915 A44 0.85672 -0.00116 0.00000 0.01165 0.01164 0.86836 A45 1.61700 0.00072 0.00000 -0.00724 -0.00691 1.61009 A46 1.89018 -0.00230 0.00000 -0.00444 -0.00490 1.88527 A47 1.99227 -0.00017 0.00000 -0.00341 -0.00334 1.98893 A48 1.81961 -0.00187 0.00000 -0.02725 -0.02770 1.79191 A49 1.59199 0.00062 0.00000 -0.00227 -0.00158 1.59042 A50 1.95310 -0.00163 0.00000 -0.01735 -0.01798 1.93512 A51 1.97383 0.00192 0.00000 0.01372 0.01338 1.98721 A52 1.95305 0.00144 0.00000 0.01723 0.01721 1.97026 A53 2.35385 -0.00349 0.00000 -0.03343 -0.03372 2.32013 A54 0.72698 -0.00062 0.00000 -0.00130 -0.00155 0.72542 A55 2.03404 0.00171 0.00000 0.03133 0.03135 2.06538 A56 1.51920 0.00062 0.00000 0.00686 0.00667 1.52587 A57 1.21270 0.00044 0.00000 0.01926 0.01954 1.23223 A58 1.46679 0.00083 0.00000 0.00358 0.00347 1.47027 A59 1.88795 0.00039 0.00000 0.02231 0.02224 1.91019 A60 2.06367 -0.00094 0.00000 0.00020 -0.00032 2.06335 A61 2.20400 0.00267 0.00000 0.00290 0.00135 2.20536 A62 2.01270 -0.00200 0.00000 -0.00821 -0.00848 2.00422 A63 1.45767 -0.00219 0.00000 -0.02401 -0.02431 1.43337 A64 0.84220 -0.00097 0.00000 -0.00478 -0.00498 0.83722 A65 0.86363 -0.00028 0.00000 -0.01135 -0.01143 0.85220 A66 1.39291 0.00017 0.00000 0.00902 0.00894 1.40185 A67 2.15757 0.00209 0.00000 0.01786 0.01746 2.17503 A68 0.74221 -0.00033 0.00000 -0.00556 -0.00581 0.73640 A69 1.92181 0.00257 0.00000 0.02999 0.03001 1.95182 A70 1.36605 0.00300 0.00000 0.02205 0.02181 1.38786 A71 2.10712 0.00049 0.00000 0.01466 0.01402 2.12114 A72 1.25572 0.00283 0.00000 0.02328 0.02404 1.27976 A73 1.40844 0.00203 0.00000 0.02533 0.02513 1.43356 A74 2.22045 -0.00076 0.00000 -0.00580 -0.00736 2.21309 A75 1.99105 0.00099 0.00000 0.02279 0.02212 2.01316 A76 2.07027 -0.00058 0.00000 -0.02148 -0.02273 2.04754 D1 0.18331 0.00019 0.00000 0.01271 0.01268 0.19598 D2 -3.12742 -0.00311 0.00000 -0.05457 -0.05439 3.10137 D3 -2.08217 0.00009 0.00000 0.00173 0.00216 -2.08000 D4 -1.66011 -0.00060 0.00000 -0.00368 -0.00337 -1.66348 D5 -1.71779 -0.00014 0.00000 -0.00152 -0.00133 -1.71912 D6 -3.01401 -0.00174 0.00000 -0.02509 -0.02581 -3.03982 D7 -0.04155 -0.00503 0.00000 -0.09237 -0.09288 -0.13443 D8 1.00370 -0.00184 0.00000 -0.03608 -0.03632 0.96738 D9 1.42576 -0.00253 0.00000 -0.04148 -0.04186 1.38390 D10 1.36808 -0.00207 0.00000 -0.03932 -0.03982 1.32827 D11 2.36705 -0.00031 0.00000 -0.00405 -0.00443 2.36261 D12 -0.94368 -0.00361 0.00000 -0.07133 -0.07150 -1.01518 D13 0.10157 -0.00041 0.00000 -0.01503 -0.01494 0.08663 D14 0.52363 -0.00110 0.00000 -0.02044 -0.02048 0.50315 D15 0.46595 -0.00064 0.00000 -0.01828 -0.01844 0.44751 D16 2.11911 -0.00138 0.00000 -0.02091 -0.02041 2.09870 D17 -1.19161 -0.00467 0.00000 -0.08819 -0.08748 -1.27910 D18 -0.14637 -0.00147 0.00000 -0.03189 -0.03092 -0.17729 D19 0.27569 -0.00217 0.00000 -0.03730 -0.03646 0.23923 D20 0.21802 -0.00171 0.00000 -0.03514 -0.03442 0.18360 D21 3.06373 0.00477 0.00000 0.06835 0.06940 3.13313 D22 -0.32097 -0.00276 0.00000 -0.00701 -0.00626 -0.32723 D23 2.07622 -0.00085 0.00000 -0.00792 -0.00767 2.06855 D24 1.73983 -0.00223 0.00000 -0.00970 -0.00952 1.73031 D25 -0.01855 0.00675 0.00000 0.10778 0.10906 0.09051 D26 2.87994 -0.00078 0.00000 0.03242 0.03340 2.91333 D27 -1.00605 0.00114 0.00000 0.03151 0.03198 -0.97407 D28 -1.34245 -0.00025 0.00000 0.02973 0.03014 -1.31231 D29 1.13508 0.00804 0.00000 0.11131 0.11135 1.24643 D30 -2.24962 0.00051 0.00000 0.03595 0.03569 -2.21393 D31 0.14758 0.00243 0.00000 0.03504 0.03427 0.18185 D32 -0.18882 0.00104 0.00000 0.03326 0.03243 -0.15639 D33 -2.96285 0.00017 0.00000 -0.02315 -0.02278 -2.98562 D34 -0.68203 -0.00246 0.00000 -0.06296 -0.06206 -0.74409 D35 -0.92362 -0.00080 0.00000 -0.02664 -0.02662 -0.95024 D36 -1.34524 -0.00094 0.00000 -0.03001 -0.02962 -1.37487 D37 -2.67114 0.00246 0.00000 0.04557 0.04555 -2.62559 D38 -1.66684 0.00257 0.00000 0.04568 0.04544 -1.62140 D39 2.05454 0.00138 0.00000 0.01294 0.01284 2.06737 D40 -2.26994 0.00285 0.00000 0.04756 0.04731 -2.22263 D41 1.35576 0.00211 0.00000 0.06134 0.06143 1.41720 D42 2.36006 0.00222 0.00000 0.06145 0.06132 2.42138 D43 -0.20175 0.00103 0.00000 0.02871 0.02872 -0.17303 D44 1.75696 0.00250 0.00000 0.06334 0.06320 1.82016 D45 2.24225 0.00254 0.00000 0.05313 0.05317 2.29542 D46 -3.03664 0.00265 0.00000 0.05324 0.05306 -2.98358 D47 0.68474 0.00147 0.00000 0.02051 0.02046 0.70520 D48 2.64345 0.00293 0.00000 0.05513 0.05494 2.69839 D49 -0.53799 0.00035 0.00000 0.02533 0.02528 -0.51270 D50 -1.04117 0.00086 0.00000 0.03193 0.03248 -1.00869 D51 -2.29992 0.00096 0.00000 0.01957 0.01972 -2.28020 D52 -0.20339 0.00123 0.00000 0.02931 0.02931 -0.17408 D53 -2.78985 0.00190 0.00000 0.04473 0.04481 -2.74504 D54 2.99015 0.00242 0.00000 0.05132 0.05201 3.04215 D55 1.73140 0.00251 0.00000 0.03897 0.03925 1.77065 D56 -2.45526 0.00278 0.00000 0.04871 0.04884 -2.40642 D57 3.04005 0.00067 0.00000 0.01922 0.01900 3.05905 D58 2.53686 0.00119 0.00000 0.02581 0.02620 2.56306 D59 1.27811 0.00128 0.00000 0.01346 0.01344 1.29155 D60 -2.90855 0.00155 0.00000 0.02319 0.02303 -2.88552 D61 -2.25889 0.00091 0.00000 0.02404 0.02394 -2.23495 D62 -2.76208 0.00142 0.00000 0.03064 0.03114 -2.73094 D63 2.26236 0.00152 0.00000 0.01828 0.01838 2.28074 D64 -1.92430 0.00179 0.00000 0.02802 0.02797 -1.89633 D65 1.05951 -0.00196 0.00000 -0.01996 -0.01974 1.03977 D66 0.53542 -0.00206 0.00000 -0.02718 -0.02710 0.50832 D67 1.02853 -0.00233 0.00000 -0.03554 -0.03551 0.99301 D68 2.35489 -0.00212 0.00000 -0.04061 -0.04044 2.31445 D69 0.19285 -0.00309 0.00000 -0.03637 -0.03581 0.15704 D70 2.94171 -0.00405 0.00000 -0.06425 -0.06460 2.87711 D71 -2.84836 -0.00431 0.00000 -0.07262 -0.07302 -2.92139 D72 -1.52200 -0.00410 0.00000 -0.07769 -0.07795 -1.59995 D73 2.59915 -0.00507 0.00000 -0.07345 -0.07332 2.52583 D74 2.22695 -0.00129 0.00000 -0.00828 -0.00837 2.21858 D75 2.72006 -0.00156 0.00000 -0.01664 -0.01679 2.70328 D76 -2.23676 -0.00135 0.00000 -0.02171 -0.02171 -2.25847 D77 1.88439 -0.00232 0.00000 -0.01748 -0.01708 1.86730 D78 -2.99555 -0.00269 0.00000 -0.02364 -0.02371 -3.01926 D79 -2.50244 -0.00296 0.00000 -0.03201 -0.03212 -2.53457 D80 -1.17608 -0.00275 0.00000 -0.03708 -0.03705 -1.21313 D81 2.94507 -0.00372 0.00000 -0.03284 -0.03242 2.91265 D82 -1.91619 -0.00140 0.00000 -0.00287 -0.00279 -1.91899 D83 -0.97148 0.00165 0.00000 -0.00087 -0.00162 -0.97310 D84 0.33012 0.00066 0.00000 0.00598 0.00571 0.33583 D85 2.10516 0.00199 0.00000 0.03540 0.03509 2.14026 D86 -1.12103 -0.00219 0.00000 -0.04170 -0.04230 -1.16333 D87 -0.07543 0.00186 0.00000 0.01598 0.01632 -0.05912 D88 1.69961 0.00320 0.00000 0.04540 0.04570 1.74531 D89 -1.52659 -0.00099 0.00000 -0.03170 -0.03169 -1.55827 D90 -1.84379 0.00101 0.00000 0.02083 0.02106 -1.82273 D91 -0.06874 0.00235 0.00000 0.05025 0.05044 -0.01830 D92 2.98825 -0.00184 0.00000 -0.02685 -0.02695 2.96130 D93 1.21415 -0.00109 0.00000 -0.01984 -0.01931 1.19484 D94 2.98920 0.00025 0.00000 0.00958 0.01008 2.99927 D95 -0.23700 -0.00394 0.00000 -0.06752 -0.06731 -0.30431 D96 0.10194 -0.00089 0.00000 -0.01551 -0.01540 0.08654 D97 -0.40385 0.00008 0.00000 0.01272 0.01298 -0.39087 D98 1.16579 0.00394 0.00000 0.05274 0.05273 1.21852 D99 -2.03434 -0.00333 0.00000 -0.04046 -0.04060 -2.07494 D100 0.48939 -0.00184 0.00000 -0.02351 -0.02363 0.46577 D101 -0.01640 -0.00087 0.00000 0.00472 0.00476 -0.01164 D102 1.55324 0.00299 0.00000 0.04474 0.04451 1.59775 D103 -1.64689 -0.00428 0.00000 -0.04846 -0.04882 -1.69571 D104 2.24665 -0.00150 0.00000 -0.02685 -0.02691 2.21974 D105 1.74086 -0.00053 0.00000 0.00138 0.00147 1.74234 D106 -2.97269 0.00333 0.00000 0.04140 0.04123 -2.93146 D107 0.11037 -0.00394 0.00000 -0.05180 -0.05210 0.05826 D108 -0.81201 0.00056 0.00000 0.01356 0.01327 -0.79874 D109 -1.31780 0.00153 0.00000 0.04179 0.04165 -1.27615 D110 0.25184 0.00539 0.00000 0.08180 0.08140 0.33324 D111 -2.94829 -0.00188 0.00000 -0.01139 -0.01193 -2.96022 D112 -0.85726 0.00213 0.00000 0.01075 0.01064 -0.84662 D113 -0.58256 0.00058 0.00000 -0.00071 -0.00082 -0.58338 D114 1.03626 0.00416 0.00000 0.06196 0.06227 1.09853 D115 -2.18778 0.00012 0.00000 -0.01284 -0.01252 -2.20030 Item Value Threshold Converged? Maximum Force 0.008054 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.099848 0.001800 NO RMS Displacement 0.018821 0.001200 NO Predicted change in Energy=-1.113528D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183412 -1.995657 -0.363088 2 1 0 -0.011117 -0.942710 -0.410950 3 6 0 1.476984 -2.460116 -0.417669 4 1 0 2.354082 -1.849503 -0.335967 5 1 0 1.661145 -3.510705 -0.331656 6 6 0 -0.795454 -2.974786 -0.364148 7 1 0 -0.455265 -3.990970 -0.320106 8 1 0 -1.839631 -2.885979 -0.140762 9 6 0 0.489020 -3.693669 -2.661575 10 1 0 0.701517 -4.750663 -2.733105 11 6 0 1.607999 -2.903756 -2.639946 12 1 0 2.570664 -3.383784 -2.676610 13 1 0 1.633556 -1.845442 -2.728014 14 6 0 -0.855884 -3.426312 -2.485835 15 1 0 -1.331797 -2.481367 -2.565671 16 1 0 -1.487865 -4.290185 -2.388898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071834 0.000000 3 C 1.375511 2.125325 0.000000 4 H 2.175754 2.534178 1.071832 0.000000 5 H 2.116614 3.065508 1.070070 1.799936 0.000000 6 C 1.384512 2.178694 2.330606 3.344642 2.514586 7 H 2.095479 3.081786 2.467107 3.532500 2.170249 8 H 2.221442 2.681932 3.355290 4.324305 3.561201 9 C 2.873967 3.589321 2.744602 3.505404 2.614551 10 H 3.670895 4.516720 3.348014 4.110227 2.867986 11 C 2.835167 3.381665 2.269911 2.641288 2.387344 12 H 3.602534 4.213982 2.674343 2.807051 2.518361 13 H 2.778193 2.981386 2.395837 2.498212 2.918287 14 C 2.762782 3.344706 3.263912 4.172786 3.314068 15 H 2.717193 2.958797 3.536045 4.353910 3.874024 16 H 3.487396 4.159164 4.003152 4.993196 3.841367 6 7 8 9 10 6 C 0.000000 7 H 1.072520 0.000000 8 H 1.071491 1.780348 0.000000 9 C 2.728523 2.542153 3.525546 0.000000 10 H 3.317622 2.781698 4.081020 1.080512 0.000000 11 C 3.310723 3.289491 4.258214 1.369871 2.059479 12 H 4.104327 3.883044 5.111656 2.104636 2.316302 13 H 3.572586 3.842459 4.454169 2.174930 3.051071 14 C 2.170042 2.273701 2.599823 1.382437 2.059259 15 H 2.319014 2.844252 2.510336 2.189577 3.051574 16 H 2.511836 2.331458 2.673883 2.082848 2.263606 11 12 13 14 15 11 C 0.000000 12 H 1.076334 0.000000 13 H 1.062280 1.802030 0.000000 14 C 2.523398 3.432118 2.958905 0.000000 15 H 2.970914 4.006976 3.037116 1.061031 0.000000 16 H 3.401409 4.168452 3.979326 1.074743 1.824124 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 1.411696 0.152169 0.369777 2 1 0 1.824470 0.246774 1.354407 3 6 0 0.956951 1.266463 -0.296246 4 1 0 1.127185 2.279162 0.010810 5 1 0 0.581217 1.164832 -1.293013 6 6 0 1.183264 -1.053005 -0.272288 7 1 0 0.757150 -0.997939 -1.254985 8 1 0 1.596820 -2.018941 -0.062446 9 6 0 -1.390693 -0.151379 -0.190725 10 1 0 -1.915588 -0.237008 -1.131289 11 6 0 -1.243474 1.138565 0.246216 12 1 0 -1.632305 1.931751 -0.368731 13 1 0 -0.902004 1.443684 1.204724 14 6 0 -0.897374 -1.360938 0.261755 15 1 0 -0.509101 -1.567825 1.227275 16 1 0 -1.050065 -2.195736 -0.397691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500319 3.7396184 2.3419473 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 228.8455992004 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) = -231.587131921 A.U. after 14 cycles Convg = 0.2998D-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 0.016304447 -0.011425751 0.024117941 2 1 -0.004918130 -0.000529389 0.002066905 3 6 0.003999656 0.000265439 -0.015163869 4 1 -0.002612853 0.005324135 -0.001589290 5 1 0.000293358 0.002002452 0.013703726 6 6 -0.004491049 -0.020581176 -0.028852698 7 1 0.000134799 0.002106396 0.020788493 8 1 -0.000110242 0.012138318 -0.002873728 9 6 0.009489509 -0.016022251 -0.029634872 10 1 0.001384236 0.000138132 0.005251092 11 6 -0.006992396 0.003260085 0.018500009 12 1 -0.001301794 0.001146074 -0.004054299 13 1 -0.005698089 0.004990886 -0.010552962 14 6 0.001347881 0.008095681 0.035267248 15 1 -0.000711164 0.005132251 -0.017107991 16 1 -0.006118168 0.003958719 -0.009865706 ------------------------------------------------------------------- Cartesian Forces: Max 0.035267248 RMS 0.012055784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006301234 RMS 0.001864331 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 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00904 0.00948 0.01056 0.02217 0.02877 Eigenvalues --- 0.03205 0.03260 0.03692 0.03799 0.04049 Eigenvalues --- 0.04139 0.04186 0.04440 0.04461 0.04814 Eigenvalues --- 0.05235 0.05568 0.05899 0.06060 0.06114 Eigenvalues --- 0.07254 0.07626 0.08385 0.09512 0.10277 Eigenvalues --- 0.10658 0.11324 0.13431 0.24666 0.25904 Eigenvalues --- 0.26763 0.27971 0.28884 0.28993 0.29702 Eigenvalues --- 0.30348 0.32117 0.33406 0.33835 0.35525 Eigenvalues --- 0.36526 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R24 D22 R10 1 0.32336 0.25222 0.21007 0.20348 -0.19853 R11 R23 D110 D30 R18 1 -0.18249 0.17370 -0.15553 0.14723 0.14701 RFO step: Lambda0=2.837226510D-03 Lambda=-2.04011040D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.01798964 RMS(Int)= 0.00057160 Iteration 2 RMS(Cart)= 0.00039676 RMS(Int)= 0.00030092 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00030092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02547 0.00028 0.00000 0.00161 0.00161 2.02708 R2 2.59934 -0.00350 0.00000 0.00680 0.00642 2.60576 R3 2.61635 0.00174 0.00000 -0.01120 -0.01133 2.60502 R4 5.25002 -0.00104 0.00000 -0.00798 -0.00784 5.24219 R5 5.22090 -0.00068 0.00000 0.03427 0.03363 5.25453 R6 5.13475 0.00362 0.00000 0.06026 0.06006 5.19481 R7 2.02547 0.00037 0.00000 0.00171 0.00170 2.02717 R8 2.02214 0.00021 0.00000 0.00087 0.00145 2.02359 R9 5.18655 0.00058 0.00000 -0.01193 -0.01241 5.17413 R10 4.28951 -0.00101 0.00000 -0.08369 -0.08400 4.20551 R11 5.05378 -0.00069 0.00000 -0.07370 -0.07403 4.97974 R12 4.52748 0.00158 0.00000 0.00078 0.00119 4.52866 R13 4.99131 0.00069 0.00000 -0.04727 -0.04713 4.94418 R14 4.94079 0.00319 0.00000 0.04936 0.04947 4.99025 R15 4.51143 0.00233 0.00000 0.01157 0.01146 4.52288 R16 2.02677 -0.00089 0.00000 -0.00070 -0.00037 2.02640 R17 2.02483 0.00136 0.00000 0.00212 0.00228 2.02710 R18 5.15616 -0.00085 0.00000 0.03314 0.03340 5.18956 R19 4.10078 -0.00475 0.00000 0.04655 0.04664 4.14743 R20 4.38230 0.00223 0.00000 0.07798 0.07841 4.46071 R21 4.74668 -0.00065 0.00000 0.06727 0.06722 4.81390 R22 4.80397 0.00532 0.00000 0.11570 0.11598 4.91995 R23 4.29667 0.00338 0.00000 0.10739 0.10739 4.40406 R24 4.91295 -0.00252 0.00000 0.02941 0.02918 4.94214 R25 2.04187 -0.00021 0.00000 -0.00177 -0.00177 2.04010 R26 2.58868 -0.00296 0.00000 0.00792 0.00799 2.59667 R27 2.61243 0.00436 0.00000 -0.00801 -0.00787 2.60455 R28 2.03398 -0.00030 0.00000 -0.00059 -0.00031 2.03366 R29 2.00742 0.00160 0.00000 0.00407 0.00426 2.01168 R30 2.00506 0.00074 0.00000 0.00542 0.00564 2.01070 R31 2.03097 0.00119 0.00000 0.00164 0.00168 2.03265 A1 2.09511 0.00050 0.00000 0.00193 0.00182 2.09694 A2 2.17291 -0.00136 0.00000 -0.01807 -0.01818 2.15473 A3 1.57440 -0.00023 0.00000 -0.00244 -0.00220 1.57220 A4 1.98901 -0.00100 0.00000 0.00145 0.00144 1.99044 A5 1.60901 -0.00139 0.00000 0.00042 0.00065 1.60966 A6 2.01094 0.00071 0.00000 0.01485 0.01496 2.02590 A7 1.71978 0.00085 0.00000 -0.01703 -0.01698 1.70279 A8 2.01739 -0.00004 0.00000 -0.03096 -0.03106 1.98633 A9 1.98956 -0.00143 0.00000 -0.00542 -0.00608 1.98347 A10 1.12665 -0.00017 0.00000 -0.01842 -0.01874 1.10790 A11 1.17093 -0.00161 0.00000 -0.03779 -0.03803 1.13290 A12 2.18240 -0.00147 0.00000 -0.01685 -0.01728 2.16512 A13 2.08309 0.00005 0.00000 -0.00415 -0.00537 2.07772 A14 1.41586 0.00079 0.00000 0.01505 0.01500 1.43086 A15 1.73060 -0.00013 0.00000 0.00885 0.00855 1.73914 A16 2.13499 -0.00011 0.00000 0.01617 0.01593 2.15092 A17 1.99584 0.00097 0.00000 0.00614 0.00515 2.00099 A18 2.23056 0.00004 0.00000 0.01824 0.01838 2.24894 A19 1.49722 0.00095 0.00000 0.00728 0.00760 1.50482 A20 1.44433 0.00019 0.00000 0.02074 0.02104 1.46536 A21 1.22220 0.00178 0.00000 0.04773 0.04793 1.27013 A22 1.89458 0.00191 0.00000 0.05069 0.05052 1.94510 A23 0.79736 -0.00076 0.00000 0.00759 0.00751 0.80487 A24 0.86379 -0.00025 0.00000 0.00201 0.00172 0.86550 A25 0.71873 0.00004 0.00000 0.00851 0.00836 0.72709 A26 2.03283 -0.00050 0.00000 0.01065 0.01034 2.04316 A27 2.25263 -0.00260 0.00000 -0.03148 -0.03171 2.22092 A28 1.42441 0.00059 0.00000 0.00137 0.00099 1.42541 A29 2.17227 0.00151 0.00000 -0.00512 -0.00549 2.16678 A30 1.95959 0.00162 0.00000 0.01683 0.01716 1.97674 A31 1.89013 0.00431 0.00000 0.02746 0.02751 1.91764 A32 1.18571 0.00415 0.00000 0.03548 0.03553 1.22124 A33 2.28648 0.00180 0.00000 -0.01039 -0.01122 2.27526 A34 1.52568 0.00031 0.00000 -0.01648 -0.01653 1.50915 A35 1.51359 0.00078 0.00000 0.00404 0.00383 1.51742 A36 0.88355 0.00072 0.00000 -0.01362 -0.01356 0.87000 A37 0.81354 0.00129 0.00000 -0.00474 -0.00476 0.80878 A38 0.77048 0.00040 0.00000 -0.01312 -0.01294 0.75754 A39 0.87973 -0.00008 0.00000 0.00176 0.00165 0.88138 A40 0.96823 -0.00041 0.00000 0.00261 0.00266 0.97090 A41 2.00754 0.00003 0.00000 -0.01772 -0.01747 1.99007 A42 1.73082 -0.00168 0.00000 0.00605 0.00580 1.73662 A43 0.97915 -0.00029 0.00000 -0.00096 -0.00112 0.97803 A44 0.86836 -0.00057 0.00000 0.00164 0.00179 0.87015 A45 1.61009 0.00009 0.00000 -0.01722 -0.01687 1.59322 A46 1.88527 -0.00156 0.00000 0.00574 0.00553 1.89081 A47 1.98893 -0.00015 0.00000 -0.00221 -0.00218 1.98676 A48 1.79191 -0.00106 0.00000 -0.03376 -0.03393 1.75798 A49 1.59042 0.00005 0.00000 -0.00053 -0.00014 1.59028 A50 1.93512 -0.00101 0.00000 -0.02337 -0.02379 1.91133 A51 1.98721 0.00143 0.00000 0.01636 0.01589 2.00310 A52 1.97026 0.00119 0.00000 0.01890 0.01906 1.98933 A53 2.32013 -0.00278 0.00000 -0.03753 -0.03750 2.28262 A54 0.72542 0.00016 0.00000 0.00654 0.00631 0.73173 A55 2.06538 0.00144 0.00000 0.02975 0.02971 2.09509 A56 1.52587 0.00040 0.00000 -0.00509 -0.00504 1.52083 A57 1.23223 0.00058 0.00000 0.04206 0.04239 1.27462 A58 1.47027 0.00050 0.00000 0.00967 0.00972 1.47999 A59 1.91019 0.00092 0.00000 0.04366 0.04369 1.95387 A60 2.06335 -0.00062 0.00000 -0.00193 -0.00272 2.06063 A61 2.20536 0.00101 0.00000 -0.00823 -0.00975 2.19561 A62 2.00422 -0.00081 0.00000 -0.00069 -0.00128 2.00294 A63 1.43337 -0.00140 0.00000 -0.02293 -0.02346 1.40990 A64 0.83722 -0.00001 0.00000 -0.00945 -0.00941 0.82781 A65 0.85220 0.00032 0.00000 -0.01433 -0.01429 0.83791 A66 1.40185 0.00020 0.00000 0.00042 0.00033 1.40218 A67 2.17503 0.00217 0.00000 0.00921 0.00915 2.18418 A68 0.73640 0.00068 0.00000 -0.00377 -0.00374 0.73266 A69 1.95182 0.00311 0.00000 0.00744 0.00761 1.95943 A70 1.38786 0.00226 0.00000 0.01870 0.01859 1.40645 A71 2.12114 0.00085 0.00000 0.00012 -0.00025 2.12089 A72 1.27976 0.00268 0.00000 0.00652 0.00673 1.28649 A73 1.43356 0.00171 0.00000 0.02179 0.02176 1.45533 A74 2.21309 -0.00149 0.00000 -0.01462 -0.01492 2.19817 A75 2.01316 0.00035 0.00000 0.01717 0.01711 2.03028 A76 2.04754 0.00034 0.00000 -0.00745 -0.00771 2.03982 D1 0.19598 0.00013 0.00000 0.02570 0.02537 0.22136 D2 3.10137 -0.00212 0.00000 -0.05252 -0.05252 3.04886 D3 -2.08000 0.00004 0.00000 -0.00296 -0.00293 -2.08293 D4 -1.66348 -0.00027 0.00000 0.00404 0.00402 -1.65946 D5 -1.71912 0.00014 0.00000 0.01440 0.01448 -1.70463 D6 -3.03982 -0.00160 0.00000 0.01034 0.00975 -3.03007 D7 -0.13443 -0.00384 0.00000 -0.06788 -0.06814 -0.20257 D8 0.96738 -0.00169 0.00000 -0.01832 -0.01855 0.94883 D9 1.38390 -0.00199 0.00000 -0.01132 -0.01160 1.37230 D10 1.32827 -0.00158 0.00000 -0.00096 -0.00114 1.32713 D11 2.36261 -0.00019 0.00000 0.01504 0.01478 2.37739 D12 -1.01518 -0.00243 0.00000 -0.06317 -0.06311 -1.07829 D13 0.08663 -0.00028 0.00000 -0.01362 -0.01352 0.07311 D14 0.50315 -0.00059 0.00000 -0.00662 -0.00657 0.49658 D15 0.44751 -0.00017 0.00000 0.00374 0.00389 0.45140 D16 2.09870 -0.00143 0.00000 0.00358 0.00376 2.10245 D17 -1.27910 -0.00368 0.00000 -0.07463 -0.07414 -1.35323 D18 -0.17729 -0.00152 0.00000 -0.02507 -0.02454 -0.20183 D19 0.23923 -0.00183 0.00000 -0.01808 -0.01760 0.22164 D20 0.18360 -0.00142 0.00000 -0.00772 -0.00713 0.17646 D21 3.13313 0.00380 0.00000 0.06023 0.06014 -3.08991 D22 -0.32723 -0.00193 0.00000 0.04792 0.04758 -0.27966 D23 2.06855 -0.00044 0.00000 0.01347 0.01340 2.08195 D24 1.73031 -0.00176 0.00000 0.01052 0.01060 1.74091 D25 0.09051 0.00549 0.00000 0.07502 0.07503 0.16553 D26 2.91333 -0.00024 0.00000 0.06271 0.06246 2.97579 D27 -0.97407 0.00125 0.00000 0.02827 0.02829 -0.94578 D28 -1.31231 -0.00007 0.00000 0.02531 0.02548 -1.28683 D29 1.24643 0.00630 0.00000 0.08086 0.08062 1.32705 D30 -2.21393 0.00057 0.00000 0.06855 0.06805 -2.14588 D31 0.18185 0.00206 0.00000 0.03411 0.03388 0.21573 D32 -0.15639 0.00074 0.00000 0.03115 0.03107 -0.12532 D33 -2.98562 -0.00023 0.00000 -0.04320 -0.04306 -3.02868 D34 -0.74409 -0.00244 0.00000 -0.06734 -0.06723 -0.81132 D35 -0.95024 -0.00120 0.00000 -0.03595 -0.03565 -0.98590 D36 -1.37487 -0.00163 0.00000 -0.04121 -0.04076 -1.41563 D37 -2.62559 0.00158 0.00000 0.03672 0.03669 -2.58890 D38 -1.62140 0.00239 0.00000 0.04306 0.04317 -1.57823 D39 2.06737 0.00148 0.00000 0.01834 0.01823 2.08560 D40 -2.22263 0.00231 0.00000 0.04073 0.04068 -2.18194 D41 1.41720 0.00093 0.00000 0.04525 0.04521 1.46241 D42 2.42138 0.00174 0.00000 0.05159 0.05169 2.47307 D43 -0.17303 0.00082 0.00000 0.02687 0.02675 -0.14628 D44 1.82016 0.00165 0.00000 0.04926 0.04920 1.86936 D45 2.29542 0.00138 0.00000 0.05081 0.05084 2.34627 D46 -2.98358 0.00219 0.00000 0.05715 0.05732 -2.92625 D47 0.70520 0.00127 0.00000 0.03243 0.03238 0.73758 D48 2.69839 0.00210 0.00000 0.05482 0.05483 2.75322 D49 -0.51270 0.00034 0.00000 0.01789 0.01784 -0.49486 D50 -1.00869 0.00035 0.00000 0.02339 0.02368 -0.98501 D51 -2.28020 0.00060 0.00000 0.00699 0.00716 -2.27304 D52 -0.17408 0.00096 0.00000 0.02526 0.02542 -0.14866 D53 -2.74504 0.00160 0.00000 0.01991 0.01995 -2.72509 D54 3.04215 0.00162 0.00000 0.02541 0.02579 3.06794 D55 1.77065 0.00186 0.00000 0.00902 0.00926 1.77991 D56 -2.40642 0.00222 0.00000 0.02728 0.02753 -2.37889 D57 3.05905 0.00084 0.00000 0.03089 0.03063 3.08968 D58 2.56306 0.00086 0.00000 0.03639 0.03647 2.59953 D59 1.29155 0.00110 0.00000 0.02000 0.01994 1.31150 D60 -2.88552 0.00146 0.00000 0.03826 0.03821 -2.84731 D61 -2.23495 0.00135 0.00000 0.03911 0.03878 -2.19616 D62 -2.73094 0.00136 0.00000 0.04460 0.04462 -2.68632 D63 2.28074 0.00161 0.00000 0.02821 0.02809 2.30884 D64 -1.89633 0.00196 0.00000 0.04648 0.04636 -1.84996 D65 1.03977 -0.00182 0.00000 -0.04597 -0.04592 0.99384 D66 0.50832 -0.00143 0.00000 -0.01267 -0.01289 0.49543 D67 0.99301 -0.00136 0.00000 -0.01179 -0.01201 0.98100 D68 2.31445 -0.00130 0.00000 -0.03402 -0.03396 2.28050 D69 0.15704 -0.00224 0.00000 -0.02986 -0.02951 0.12754 D70 2.87711 -0.00345 0.00000 -0.06513 -0.06530 2.81181 D71 -2.92139 -0.00337 0.00000 -0.06425 -0.06442 -2.98581 D72 -1.59995 -0.00331 0.00000 -0.08648 -0.08637 -1.68632 D73 2.52583 -0.00425 0.00000 -0.08232 -0.08192 2.44391 D74 2.21858 -0.00165 0.00000 -0.01082 -0.01117 2.20741 D75 2.70328 -0.00158 0.00000 -0.00994 -0.01029 2.69298 D76 -2.25847 -0.00151 0.00000 -0.03218 -0.03224 -2.29071 D77 1.86730 -0.00246 0.00000 -0.02802 -0.02779 1.83952 D78 -3.01926 -0.00204 0.00000 -0.01933 -0.01953 -3.03879 D79 -2.53457 -0.00197 0.00000 -0.01845 -0.01866 -2.55322 D80 -1.21313 -0.00190 0.00000 -0.04068 -0.04060 -1.25373 D81 2.91265 -0.00285 0.00000 -0.03652 -0.03615 2.87650 D82 -1.91899 -0.00187 0.00000 -0.00665 -0.00657 -1.92555 D83 -0.97310 0.00229 0.00000 -0.00397 -0.00437 -0.97747 D84 0.33583 0.00077 0.00000 0.02785 0.02802 0.36385 D85 2.14026 0.00186 0.00000 0.04002 0.03978 2.18003 D86 -1.16333 -0.00150 0.00000 -0.04506 -0.04499 -1.20831 D87 -0.05912 0.00109 0.00000 0.03919 0.03952 -0.01960 D88 1.74531 0.00218 0.00000 0.05136 0.05127 1.79658 D89 -1.55827 -0.00118 0.00000 -0.03372 -0.03349 -1.59177 D90 -1.82273 0.00088 0.00000 0.04433 0.04497 -1.77775 D91 -0.01830 0.00197 0.00000 0.05650 0.05673 0.03843 D92 2.96130 -0.00139 0.00000 -0.02858 -0.02803 2.93327 D93 1.19484 -0.00084 0.00000 0.02134 0.02198 1.21682 D94 2.99927 0.00024 0.00000 0.03351 0.03373 3.03301 D95 -0.30431 -0.00312 0.00000 -0.05156 -0.05103 -0.35534 D96 0.08654 -0.00057 0.00000 -0.01261 -0.01269 0.07385 D97 -0.39087 -0.00020 0.00000 0.01483 0.01477 -0.37609 D98 1.21852 0.00326 0.00000 0.01469 0.01441 1.23293 D99 -2.07494 -0.00312 0.00000 -0.02497 -0.02518 -2.10012 D100 0.46577 -0.00083 0.00000 -0.01177 -0.01194 0.45383 D101 -0.01164 -0.00046 0.00000 0.01567 0.01553 0.00389 D102 1.59775 0.00300 0.00000 0.01553 0.01517 1.61292 D103 -1.69571 -0.00337 0.00000 -0.02413 -0.02443 -1.72014 D104 2.21974 -0.00100 0.00000 -0.02120 -0.02098 2.19876 D105 1.74234 -0.00063 0.00000 0.00623 0.00649 1.74883 D106 -2.93146 0.00282 0.00000 0.00609 0.00613 -2.92533 D107 0.05826 -0.00355 0.00000 -0.03357 -0.03347 0.02480 D108 -0.79874 0.00070 0.00000 0.00170 0.00201 -0.79674 D109 -1.27615 0.00107 0.00000 0.02914 0.02947 -1.24667 D110 0.33324 0.00452 0.00000 0.02900 0.02911 0.36235 D111 -2.96022 -0.00185 0.00000 -0.01066 -0.01048 -2.97070 D112 -0.84662 0.00094 0.00000 -0.00081 -0.00073 -0.84735 D113 -0.58338 0.00048 0.00000 0.01369 0.01388 -0.56950 D114 1.09853 0.00302 0.00000 0.06441 0.06413 1.16266 D115 -2.20030 -0.00024 0.00000 -0.01824 -0.01828 -2.21858 Item Value Threshold Converged? Maximum Force 0.006301 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.101159 0.001800 NO RMS Displacement 0.018018 0.001200 NO Predicted change in Energy=-8.607247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194409 -2.013406 -0.349691 2 1 0 -0.005889 -0.960180 -0.384979 3 6 0 1.490764 -2.475090 -0.437438 4 1 0 2.358247 -1.850622 -0.346503 5 1 0 1.679239 -3.521999 -0.314340 6 6 0 -0.792983 -2.975358 -0.353892 7 1 0 -0.479191 -3.997017 -0.266575 8 1 0 -1.837515 -2.834524 -0.154393 9 6 0 0.492349 -3.714430 -2.665449 10 1 0 0.718866 -4.768526 -2.720713 11 6 0 1.591466 -2.890933 -2.621382 12 1 0 2.565983 -3.343586 -2.681034 13 1 0 1.582693 -1.833592 -2.744617 14 6 0 -0.847459 -3.437391 -2.498738 15 1 0 -1.305850 -2.483051 -2.604800 16 1 0 -1.503761 -4.285898 -2.419456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072683 0.000000 3 C 1.378908 2.130181 0.000000 4 H 2.169954 2.526559 1.072733 0.000000 5 H 2.117031 3.067175 1.070838 1.804325 0.000000 6 C 1.378518 2.163660 2.339390 3.345943 2.532245 7 H 2.096511 3.075779 2.495231 3.558715 2.210598 8 H 2.200248 2.630815 3.359575 4.313860 3.586888 9 C 2.888768 3.610356 2.738033 3.511817 2.640729 10 H 3.672531 4.525972 3.327013 4.103487 2.875200 11 C 2.807561 3.358697 2.225461 2.616347 2.393406 12 H 3.581745 4.191302 2.635166 2.778872 2.533651 13 H 2.774046 2.975623 2.396465 2.520460 2.960791 14 C 2.780580 3.363450 3.262249 4.174506 3.341102 15 H 2.748974 2.989421 3.538158 4.350342 3.903380 16 H 3.511684 4.176496 4.021765 5.014260 3.891856 6 7 8 9 10 6 C 0.000000 7 H 1.072324 0.000000 8 H 1.072698 1.791374 0.000000 9 C 2.746198 2.603525 3.536651 0.000000 10 H 3.332114 2.837844 4.106269 1.079575 0.000000 11 C 3.291541 3.325081 4.224587 1.374099 2.072838 12 H 4.102906 3.940770 5.102338 2.106591 2.333211 13 H 3.558515 3.882327 4.405559 2.175470 3.059511 14 C 2.194723 2.330528 2.615266 1.378270 2.067503 15 H 2.360505 2.905642 2.531935 2.180250 3.055537 16 H 2.547406 2.401685 2.710792 2.090824 2.294288 11 12 13 14 15 11 C 0.000000 12 H 1.076167 0.000000 13 H 1.064534 1.803048 0.000000 14 C 2.502402 3.419593 2.922031 0.000000 15 H 2.925933 3.967042 2.963954 1.064018 0.000000 16 H 3.401049 4.185593 3.955469 1.075631 1.823123 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 1.420935 0.093637 0.358486 2 1 0 1.845160 0.164029 1.341200 3 6 0 0.990937 1.230215 -0.293187 4 1 0 1.220543 2.228488 0.025387 5 1 0 0.650137 1.151696 -1.305306 6 6 0 1.146530 -1.103847 -0.266852 7 1 0 0.768094 -1.055454 -1.269011 8 1 0 1.514781 -2.075253 0.000434 9 6 0 -1.405547 -0.091359 -0.208753 10 1 0 -1.915241 -0.138377 -1.159271 11 6 0 -1.165723 1.180194 0.253616 12 1 0 -1.526486 2.008168 -0.331572 13 1 0 -0.843190 1.435224 1.235535 14 6 0 -0.974345 -1.314877 0.256756 15 1 0 -0.622371 -1.520490 1.239595 16 1 0 -1.168157 -2.161807 -0.377380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620098 3.7334587 2.3450761 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 228.7923783024 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) = -231.595934035 A.U. after 12 cycles Convg = 0.9419D-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 0.008874474 -0.009916081 0.020403876 2 1 -0.003465747 -0.000659660 0.000863256 3 6 0.006970868 -0.002264539 -0.018148001 4 1 -0.002297167 0.003799582 -0.001399095 5 1 0.000748215 0.002211215 0.011802286 6 6 -0.004217040 -0.014581093 -0.020157219 7 1 -0.001070169 0.001993123 0.015387015 8 1 0.000895193 0.009063879 -0.002911358 9 6 0.001992803 -0.012820342 -0.024519310 10 1 0.001264854 0.000322239 0.004773951 11 6 -0.001995840 0.005614804 0.021046012 12 1 -0.000883084 0.001440001 -0.003064979 13 1 -0.005710517 0.003091744 -0.010195509 14 6 0.002373532 0.005505351 0.027134377 15 1 0.000727540 0.003340140 -0.013089046 16 1 -0.004207915 0.003859637 -0.007926257 ------------------------------------------------------------------- Cartesian Forces: Max 0.027134377 RMS 0.009797514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004676288 RMS 0.001440664 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 --- -0.01136 0.00921 0.01102 0.02218 0.02905 Eigenvalues --- 0.03214 0.03268 0.03749 0.03820 0.04088 Eigenvalues --- 0.04155 0.04192 0.04474 0.04536 0.04857 Eigenvalues --- 0.05238 0.05574 0.05891 0.06101 0.06147 Eigenvalues --- 0.07127 0.07529 0.08271 0.09557 0.10230 Eigenvalues --- 0.10584 0.11338 0.13438 0.24786 0.25951 Eigenvalues --- 0.26472 0.28103 0.28751 0.28901 0.29563 Eigenvalues --- 0.30184 0.32184 0.33374 0.33821 0.35363 Eigenvalues --- 0.36526 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R11 R24 1 0.30913 0.25087 -0.22694 -0.20469 0.19847 D22 R23 R13 D30 D26 1 0.18917 0.18238 -0.16364 0.14573 0.14517 RFO step: Lambda0=1.235456625D-05 Lambda=-1.62077222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.01845543 RMS(Int)= 0.00090812 Iteration 2 RMS(Cart)= 0.00055484 RMS(Int)= 0.00056936 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00056936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02708 -0.00003 0.00000 0.00127 0.00127 2.02835 R2 2.60576 -0.00034 0.00000 -0.00068 -0.00157 2.60419 R3 2.60502 0.00104 0.00000 0.00514 0.00492 2.60994 R4 5.24219 -0.00024 0.00000 0.00286 0.00276 5.24495 R5 5.25453 -0.00090 0.00000 -0.01998 -0.02123 5.23331 R6 5.19481 0.00213 0.00000 0.06393 0.06433 5.25914 R7 2.02717 0.00046 0.00000 0.00180 0.00176 2.02893 R8 2.02359 -0.00012 0.00000 -0.00014 0.00051 2.02410 R9 5.17413 0.00054 0.00000 0.01534 0.01571 5.18985 R10 4.20551 -0.00213 0.00000 -0.06109 -0.06138 4.14413 R11 4.97974 -0.00155 0.00000 -0.04883 -0.04956 4.93019 R12 4.52866 0.00092 0.00000 0.01445 0.01523 4.54390 R13 4.94418 -0.00063 0.00000 -0.03105 -0.03105 4.91313 R14 4.99025 0.00323 0.00000 0.10770 0.10832 5.09858 R15 4.52288 0.00145 0.00000 0.03298 0.03256 4.55544 R16 2.02640 -0.00055 0.00000 -0.00172 -0.00040 2.02600 R17 2.02710 0.00041 0.00000 0.00121 0.00136 2.02846 R18 5.18956 -0.00085 0.00000 -0.01604 -0.01598 5.17358 R19 4.14743 -0.00325 0.00000 -0.06284 -0.06313 4.08429 R20 4.46071 0.00183 0.00000 0.05177 0.05255 4.51326 R21 4.81390 -0.00053 0.00000 -0.01082 -0.01171 4.80219 R22 4.91995 0.00401 0.00000 0.11190 0.11202 5.03197 R23 4.40406 0.00250 0.00000 0.06312 0.06220 4.46626 R24 4.94214 -0.00193 0.00000 -0.04481 -0.04465 4.89749 R25 2.04010 -0.00029 0.00000 -0.00267 -0.00267 2.03743 R26 2.59667 0.00019 0.00000 0.00283 0.00307 2.59974 R27 2.60455 0.00169 0.00000 0.00552 0.00586 2.61041 R28 2.03366 0.00030 0.00000 0.00037 0.00078 2.03444 R29 2.01168 0.00066 0.00000 0.00297 0.00332 2.01500 R30 2.01070 -0.00004 0.00000 0.00265 0.00362 2.01432 R31 2.03265 0.00027 0.00000 -0.00018 0.00037 2.03302 A1 2.09694 0.00022 0.00000 -0.00330 -0.00350 2.09343 A2 2.15473 -0.00110 0.00000 -0.02438 -0.02472 2.13001 A3 1.57220 -0.00033 0.00000 -0.00739 -0.00770 1.56450 A4 1.99044 -0.00082 0.00000 -0.01683 -0.01742 1.97302 A5 1.60966 -0.00101 0.00000 -0.02048 -0.02024 1.58942 A6 2.02590 0.00072 0.00000 0.02306 0.02266 2.04856 A7 1.70279 0.00040 0.00000 0.00149 0.00179 1.70458 A8 1.98633 -0.00053 0.00000 -0.01997 -0.02062 1.96571 A9 1.98347 -0.00090 0.00000 -0.02724 -0.02783 1.95564 A10 1.10790 -0.00018 0.00000 -0.01508 -0.01544 1.09247 A11 1.13290 -0.00146 0.00000 -0.04129 -0.04172 1.09118 A12 2.16512 -0.00093 0.00000 -0.02184 -0.02173 2.14339 A13 2.07772 -0.00039 0.00000 0.00056 -0.00060 2.07712 A14 1.43086 0.00010 0.00000 0.00287 0.00261 1.43347 A15 1.73914 -0.00015 0.00000 0.00174 0.00127 1.74042 A16 2.15092 0.00007 0.00000 0.00623 0.00596 2.15688 A17 2.00099 0.00071 0.00000 0.00416 0.00325 2.00423 A18 2.24894 0.00055 0.00000 0.01128 0.01107 2.26001 A19 1.50482 0.00059 0.00000 0.01368 0.01385 1.51868 A20 1.46536 0.00040 0.00000 0.01106 0.01133 1.47669 A21 1.27013 0.00183 0.00000 0.04260 0.04274 1.31287 A22 1.94510 0.00197 0.00000 0.04753 0.04745 1.99255 A23 0.80487 0.00009 0.00000 0.00330 0.00316 0.80802 A24 0.86550 0.00001 0.00000 -0.00577 -0.00624 0.85926 A25 0.72709 0.00024 0.00000 0.00447 0.00437 0.73146 A26 2.04316 -0.00028 0.00000 0.00854 0.00645 2.04961 A27 2.22092 -0.00183 0.00000 -0.04065 -0.04069 2.18022 A28 1.42541 0.00041 0.00000 0.01335 0.01311 1.43852 A29 2.16678 0.00074 0.00000 0.01680 0.01639 2.18317 A30 1.97674 0.00101 0.00000 0.00917 0.00782 1.98456 A31 1.91764 0.00292 0.00000 0.06026 0.05986 1.97750 A32 1.22124 0.00302 0.00000 0.06073 0.06080 1.28204 A33 2.27526 0.00098 0.00000 0.01067 0.01047 2.28573 A34 1.50915 0.00046 0.00000 0.00170 0.00238 1.51153 A35 1.51742 0.00066 0.00000 0.01173 0.01205 1.52948 A36 0.87000 -0.00001 0.00000 -0.00527 -0.00585 0.86414 A37 0.80878 0.00057 0.00000 0.00657 0.00643 0.81521 A38 0.75754 0.00008 0.00000 -0.00344 -0.00375 0.75379 A39 0.88138 0.00037 0.00000 0.00768 0.00725 0.88863 A40 0.97090 0.00008 0.00000 0.00713 0.00671 0.97761 A41 1.99007 -0.00025 0.00000 -0.01002 -0.00962 1.98046 A42 1.73662 -0.00072 0.00000 -0.01497 -0.01555 1.72107 A43 0.97803 0.00013 0.00000 0.00687 0.00635 0.98438 A44 0.87015 -0.00001 0.00000 0.00951 0.00929 0.87944 A45 1.59322 -0.00010 0.00000 -0.00681 -0.00614 1.58708 A46 1.89081 -0.00071 0.00000 -0.01097 -0.01179 1.87902 A47 1.98676 -0.00019 0.00000 -0.00611 -0.00577 1.98098 A48 1.75798 -0.00089 0.00000 -0.02512 -0.02576 1.73223 A49 1.59028 -0.00006 0.00000 -0.00567 -0.00481 1.58547 A50 1.91133 -0.00089 0.00000 -0.02094 -0.02181 1.88952 A51 2.00310 0.00089 0.00000 0.01514 0.01479 2.01789 A52 1.98933 0.00084 0.00000 0.01935 0.01924 2.00857 A53 2.28262 -0.00191 0.00000 -0.04001 -0.04056 2.24207 A54 0.73173 0.00023 0.00000 0.00278 0.00256 0.73429 A55 2.09509 0.00120 0.00000 0.03420 0.03463 2.12971 A56 1.52083 0.00017 0.00000 0.00537 0.00510 1.52593 A57 1.27462 0.00113 0.00000 0.03151 0.03210 1.30672 A58 1.47999 0.00043 0.00000 0.00572 0.00556 1.48555 A59 1.95387 0.00131 0.00000 0.03508 0.03549 1.98936 A60 2.06063 -0.00025 0.00000 0.00180 0.00102 2.06164 A61 2.19561 -0.00015 0.00000 -0.01718 -0.01916 2.17645 A62 2.00294 -0.00023 0.00000 -0.00238 -0.00306 1.99989 A63 1.40990 -0.00118 0.00000 -0.02733 -0.02808 1.38183 A64 0.82781 0.00003 0.00000 0.00262 0.00225 0.83006 A65 0.83791 0.00012 0.00000 -0.00228 -0.00241 0.83550 A66 1.40218 0.00035 0.00000 0.01465 0.01481 1.41699 A67 2.18418 0.00164 0.00000 0.03012 0.02974 2.21392 A68 0.73266 0.00033 0.00000 0.00425 0.00384 0.73650 A69 1.95943 0.00238 0.00000 0.05332 0.05381 2.01324 A70 1.40645 0.00167 0.00000 0.02883 0.02869 1.43515 A71 2.12089 0.00073 0.00000 0.02201 0.02189 2.14278 A72 1.28649 0.00223 0.00000 0.04576 0.04675 1.33324 A73 1.45533 0.00134 0.00000 0.02774 0.02759 1.48292 A74 2.19817 -0.00149 0.00000 -0.02426 -0.02688 2.17128 A75 2.03028 0.00029 0.00000 0.01193 0.01053 2.04080 A76 2.03982 0.00038 0.00000 -0.00690 -0.00911 2.03071 D1 0.22136 0.00059 0.00000 0.01619 0.01628 0.23764 D2 3.04886 -0.00168 0.00000 -0.04943 -0.04908 2.99978 D3 -2.08293 0.00020 0.00000 0.00869 0.00919 -2.07374 D4 -1.65946 0.00028 0.00000 0.00572 0.00599 -1.65347 D5 -1.70463 0.00050 0.00000 0.00992 0.01009 -1.69455 D6 -3.03007 -0.00099 0.00000 -0.03031 -0.03073 -3.06079 D7 -0.20257 -0.00326 0.00000 -0.09593 -0.09609 -0.29866 D8 0.94883 -0.00138 0.00000 -0.03782 -0.03782 0.91101 D9 1.37230 -0.00131 0.00000 -0.04079 -0.04103 1.33128 D10 1.32713 -0.00108 0.00000 -0.03659 -0.03692 1.29020 D11 2.37739 -0.00002 0.00000 -0.00594 -0.00637 2.37103 D12 -1.07829 -0.00229 0.00000 -0.07156 -0.07173 -1.15002 D13 0.07311 -0.00041 0.00000 -0.01345 -0.01346 0.05965 D14 0.49658 -0.00033 0.00000 -0.01641 -0.01666 0.47991 D15 0.45140 -0.00011 0.00000 -0.01222 -0.01256 0.43884 D16 2.10245 -0.00100 0.00000 -0.02812 -0.02748 2.07497 D17 -1.35323 -0.00327 0.00000 -0.09374 -0.09284 -1.44608 D18 -0.20183 -0.00139 0.00000 -0.03563 -0.03458 -0.23641 D19 0.22164 -0.00132 0.00000 -0.03859 -0.03778 0.18386 D20 0.17646 -0.00109 0.00000 -0.03440 -0.03368 0.14278 D21 -3.08991 0.00276 0.00000 0.06486 0.06559 -3.02433 D22 -0.27966 -0.00119 0.00000 -0.01962 -0.01879 -0.29845 D23 2.08195 -0.00048 0.00000 -0.01527 -0.01490 2.06705 D24 1.74091 -0.00126 0.00000 -0.02571 -0.02541 1.71550 D25 0.16553 0.00430 0.00000 0.11147 0.11209 0.27762 D26 2.97579 0.00035 0.00000 0.02698 0.02771 3.00350 D27 -0.94578 0.00106 0.00000 0.03133 0.03160 -0.91418 D28 -1.28683 0.00028 0.00000 0.02089 0.02109 -1.26574 D29 1.32705 0.00468 0.00000 0.11348 0.11300 1.44004 D30 -2.14588 0.00073 0.00000 0.02899 0.02862 -2.11726 D31 0.21573 0.00144 0.00000 0.03334 0.03251 0.24824 D32 -0.12532 0.00066 0.00000 0.02290 0.02200 -0.10331 D33 -3.02868 -0.00070 0.00000 -0.02881 -0.02869 -3.05737 D34 -0.81132 -0.00243 0.00000 -0.06974 -0.06893 -0.88025 D35 -0.98590 -0.00141 0.00000 -0.04015 -0.04036 -1.02625 D36 -1.41563 -0.00163 0.00000 -0.04721 -0.04668 -1.46231 D37 -2.58890 0.00135 0.00000 0.03445 0.03455 -2.55435 D38 -1.57823 0.00175 0.00000 0.04048 0.04023 -1.53801 D39 2.08560 0.00102 0.00000 0.01557 0.01538 2.10098 D40 -2.18194 0.00187 0.00000 0.04493 0.04464 -2.13731 D41 1.46241 0.00123 0.00000 0.04611 0.04636 1.50877 D42 2.47307 0.00164 0.00000 0.05215 0.05204 2.52511 D43 -0.14628 0.00090 0.00000 0.02724 0.02719 -0.11909 D44 1.86936 0.00175 0.00000 0.05659 0.05645 1.92581 D45 2.34627 0.00137 0.00000 0.04201 0.04209 2.38836 D46 -2.92625 0.00177 0.00000 0.04805 0.04777 -2.87849 D47 0.73758 0.00104 0.00000 0.02314 0.02292 0.76050 D48 2.75322 0.00189 0.00000 0.05249 0.05218 2.80540 D49 -0.49486 0.00058 0.00000 0.02140 0.02134 -0.47352 D50 -0.98501 0.00073 0.00000 0.02517 0.02559 -0.95942 D51 -2.27304 0.00055 0.00000 0.01984 0.01981 -2.25323 D52 -0.14866 0.00098 0.00000 0.02879 0.02858 -0.12008 D53 -2.72509 0.00151 0.00000 0.04344 0.04368 -2.68141 D54 3.06794 0.00166 0.00000 0.04721 0.04793 3.11588 D55 1.77991 0.00148 0.00000 0.04189 0.04215 1.82207 D56 -2.37889 0.00190 0.00000 0.05084 0.05092 -2.32797 D57 3.08968 0.00088 0.00000 0.01943 0.01912 3.10880 D58 2.59953 0.00103 0.00000 0.02319 0.02337 2.62290 D59 1.31150 0.00084 0.00000 0.01787 0.01759 1.32909 D60 -2.84731 0.00127 0.00000 0.02682 0.02636 -2.82095 D61 -2.19616 0.00118 0.00000 0.02801 0.02784 -2.16833 D62 -2.68632 0.00133 0.00000 0.03178 0.03209 -2.65423 D63 2.30884 0.00115 0.00000 0.02645 0.02631 2.33515 D64 -1.84996 0.00158 0.00000 0.03540 0.03507 -1.81489 D65 0.99384 -0.00158 0.00000 -0.02424 -0.02437 0.96947 D66 0.49543 -0.00090 0.00000 -0.02348 -0.02340 0.47204 D67 0.98100 -0.00109 0.00000 -0.03023 -0.03025 0.95075 D68 2.28050 -0.00098 0.00000 -0.03008 -0.02983 2.25066 D69 0.12754 -0.00138 0.00000 -0.02881 -0.02822 0.09932 D70 2.81181 -0.00253 0.00000 -0.06201 -0.06248 2.74933 D71 -2.98581 -0.00272 0.00000 -0.06876 -0.06933 -3.05514 D72 -1.68632 -0.00262 0.00000 -0.06861 -0.06891 -1.75523 D73 2.44391 -0.00302 0.00000 -0.06734 -0.06730 2.37661 D74 2.20741 -0.00124 0.00000 -0.02386 -0.02365 2.18376 D75 2.69298 -0.00143 0.00000 -0.03061 -0.03051 2.66248 D76 -2.29071 -0.00133 0.00000 -0.03047 -0.03009 -2.32080 D77 1.83952 -0.00173 0.00000 -0.02920 -0.02847 1.81104 D78 -3.03879 -0.00137 0.00000 -0.02835 -0.02828 -3.06708 D79 -2.55322 -0.00156 0.00000 -0.03510 -0.03514 -2.58836 D80 -1.25373 -0.00145 0.00000 -0.03495 -0.03472 -1.28845 D81 2.87650 -0.00185 0.00000 -0.03368 -0.03310 2.84339 D82 -1.92555 -0.00154 0.00000 -0.02293 -0.02298 -1.94854 D83 -0.97747 0.00153 0.00000 0.02081 0.02051 -0.95696 D84 0.36385 0.00067 0.00000 0.00633 0.00609 0.36994 D85 2.18003 0.00156 0.00000 0.03862 0.03856 2.21859 D86 -1.20831 -0.00164 0.00000 -0.05134 -0.05121 -1.25952 D87 -0.01960 0.00089 0.00000 0.01151 0.01172 -0.00788 D88 1.79658 0.00178 0.00000 0.04380 0.04419 1.84077 D89 -1.59177 -0.00142 0.00000 -0.04615 -0.04557 -1.63734 D90 -1.77775 0.00104 0.00000 0.02271 0.02282 -1.75494 D91 0.03843 0.00193 0.00000 0.05501 0.05529 0.09372 D92 2.93327 -0.00128 0.00000 -0.03495 -0.03448 2.89879 D93 1.21682 -0.00049 0.00000 -0.02458 -0.02408 1.19274 D94 3.03301 0.00040 0.00000 0.00771 0.00839 3.04140 D95 -0.35534 -0.00281 0.00000 -0.08225 -0.08138 -0.43672 D96 0.07385 -0.00048 0.00000 -0.01412 -0.01405 0.05979 D97 -0.37609 -0.00014 0.00000 0.00126 0.00150 -0.37459 D98 1.23293 0.00257 0.00000 0.06588 0.06511 1.29804 D99 -2.10012 -0.00254 0.00000 -0.05665 -0.05679 -2.15691 D100 0.45383 -0.00070 0.00000 -0.02076 -0.02096 0.43287 D101 0.00389 -0.00035 0.00000 -0.00539 -0.00540 -0.00151 D102 1.61292 0.00235 0.00000 0.05923 0.05821 1.67112 D103 -1.72014 -0.00276 0.00000 -0.06329 -0.06369 -1.78383 D104 2.19876 -0.00084 0.00000 -0.02630 -0.02641 2.17235 D105 1.74883 -0.00049 0.00000 -0.01092 -0.01086 1.73797 D106 -2.92533 0.00221 0.00000 0.05369 0.05275 -2.87258 D107 0.02480 -0.00290 0.00000 -0.06883 -0.06915 -0.04435 D108 -0.79674 0.00067 0.00000 0.02093 0.02054 -0.77619 D109 -1.24667 0.00102 0.00000 0.03631 0.03610 -1.21058 D110 0.36235 0.00372 0.00000 0.10092 0.09970 0.46206 D111 -2.97070 -0.00138 0.00000 -0.02160 -0.02219 -2.99290 D112 -0.84735 0.00014 0.00000 0.00360 0.00342 -0.84393 D113 -0.56950 0.00030 0.00000 0.00264 0.00250 -0.56700 D114 1.16266 0.00236 0.00000 0.06633 0.06591 1.22857 D115 -2.21858 -0.00076 0.00000 -0.02043 -0.02044 -2.23902 Item Value Threshold Converged? Maximum Force 0.004676 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.090405 0.001800 NO RMS Displacement 0.018478 0.001200 NO Predicted change in Energy=-9.809484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207853 -2.039765 -0.334550 2 1 0 -0.005751 -0.988482 -0.370190 3 6 0 1.508272 -2.481698 -0.447277 4 1 0 2.354812 -1.827249 -0.358856 5 1 0 1.721197 -3.517864 -0.279069 6 6 0 -0.791773 -2.992152 -0.369328 7 1 0 -0.505603 -4.014334 -0.218734 8 1 0 -1.829576 -2.801066 -0.172675 9 6 0 0.492145 -3.732055 -2.671356 10 1 0 0.723175 -4.784244 -2.715646 11 6 0 1.575915 -2.887569 -2.601308 12 1 0 2.559801 -3.316663 -2.684172 13 1 0 1.536232 -1.834333 -2.762851 14 6 0 -0.843495 -3.433135 -2.484543 15 1 0 -1.274509 -2.472350 -2.649858 16 1 0 -1.527330 -4.262648 -2.443585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073355 0.000000 3 C 1.378079 2.127886 0.000000 4 H 2.157589 2.505178 1.073663 0.000000 5 H 2.116144 3.064053 1.071107 1.807212 0.000000 6 C 1.381123 2.152329 2.357296 3.355310 2.568956 7 H 2.102702 3.070597 2.541042 3.603464 2.282271 8 H 2.181031 2.578916 3.364317 4.300243 3.623962 9 C 2.899195 3.615309 2.746349 3.527814 2.698051 10 H 3.669787 4.521095 3.326198 4.118315 2.921758 11 C 2.780028 3.329578 2.192979 2.599914 2.410637 12 H 3.561299 4.166173 2.608942 2.769020 2.555045 13 H 2.775508 2.969513 2.404526 2.539551 3.006270 14 C 2.769347 3.338957 3.253689 4.162522 3.383628 15 H 2.783016 3.001416 3.548988 4.340141 3.960807 16 H 3.521377 4.163452 4.046221 5.034709 3.974010 6 7 8 9 10 6 C 0.000000 7 H 1.072114 0.000000 8 H 1.073416 1.796397 0.000000 9 C 2.737743 2.662806 3.535609 0.000000 10 H 3.318413 2.887425 4.112934 1.078164 0.000000 11 C 3.255552 3.358418 4.183671 1.375725 2.082694 12 H 4.086179 3.995226 5.083314 2.109008 2.351166 13 H 3.533993 3.923522 4.355714 2.167911 3.060272 14 C 2.161314 2.363441 2.591641 1.381372 2.081672 15 H 2.388315 2.979815 2.559803 2.169882 3.056129 16 H 2.541210 2.460802 2.717464 2.100402 2.326123 11 12 13 14 15 11 C 0.000000 12 H 1.076578 0.000000 13 H 1.066290 1.803104 0.000000 14 C 2.482905 3.411135 2.880403 0.000000 15 H 2.880916 3.926318 2.884458 1.065932 0.000000 16 H 3.397918 4.202072 3.922251 1.075825 1.819790 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 1.424669 0.016520 0.341541 2 1 0 1.846132 0.047494 1.328202 3 6 0 1.050643 1.186231 -0.283745 4 1 0 1.347562 2.155544 0.069843 5 1 0 0.755648 1.153731 -1.312916 6 6 0 1.062074 -1.170949 -0.263392 7 1 0 0.752056 -1.128409 -1.288822 8 1 0 1.389676 -2.144439 0.048402 9 6 0 -1.418841 -0.013938 -0.223133 10 1 0 -1.914264 -0.025568 -1.180659 11 6 0 -1.075035 1.229905 0.253599 12 1 0 -1.395420 2.093395 -0.303860 13 1 0 -0.778480 1.434711 1.257135 14 6 0 -1.035114 -1.252679 0.252746 15 1 0 -0.754387 -1.449642 1.262007 16 1 0 -1.298902 -2.107367 -0.345021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5666385 3.7640996 2.3581838 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 229.0179512487 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) = -231.605923950 A.U. after 13 cycles Convg = 0.2879D-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 0.006233841 -0.007255785 0.014598184 2 1 -0.002302529 -0.000412928 0.000209040 3 6 0.004540742 -0.001865376 -0.012967734 4 1 -0.001731094 0.002266666 -0.001714348 5 1 0.000949128 0.001637113 0.008140987 6 6 -0.003487992 -0.011746296 -0.016532381 7 1 -0.001173473 0.001278530 0.010801319 8 1 0.000835007 0.006219996 -0.002883902 9 6 0.002457216 -0.008421707 -0.016757122 10 1 0.000934313 0.000003953 0.004321909 11 6 -0.000758254 0.003601125 0.014373409 12 1 -0.000890165 0.001519439 -0.001939578 13 1 -0.004975130 0.002115908 -0.007435137 14 6 0.001448692 0.005058757 0.022679735 15 1 0.000870491 0.002582452 -0.009145914 16 1 -0.002950793 0.003418152 -0.005748469 ------------------------------------------------------------------- Cartesian Forces: Max 0.022679735 RMS 0.007288064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426663 RMS 0.001089053 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 --- -0.01121 0.00865 0.01078 0.02214 0.02900 Eigenvalues --- 0.03213 0.03284 0.03755 0.03832 0.04106 Eigenvalues --- 0.04138 0.04238 0.04487 0.04645 0.04926 Eigenvalues --- 0.05244 0.05626 0.05870 0.06117 0.06143 Eigenvalues --- 0.07146 0.07480 0.08220 0.09685 0.10228 Eigenvalues --- 0.10534 0.11387 0.13467 0.24891 0.25594 Eigenvalues --- 0.26258 0.28033 0.28403 0.28767 0.29373 Eigenvalues --- 0.29920 0.32214 0.33247 0.33766 0.35177 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R24 R11 1 0.32107 0.25689 -0.21814 0.20779 -0.19833 D22 R23 R13 R18 D110 1 0.18446 0.17653 -0.15835 0.14609 -0.14209 RFO step: Lambda0=5.152338965D-04 Lambda=-1.16452467D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.02017965 RMS(Int)= 0.00086199 Iteration 2 RMS(Cart)= 0.00058006 RMS(Int)= 0.00048739 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00048739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00005 0.00000 0.00131 0.00131 2.02966 R2 2.60419 -0.00009 0.00000 0.00764 0.00666 2.61085 R3 2.60994 0.00132 0.00000 -0.00264 -0.00275 2.60719 R4 5.24495 -0.00021 0.00000 -0.01377 -0.01342 5.23153 R5 5.23331 -0.00118 0.00000 -0.01607 -0.01718 5.21612 R6 5.25914 0.00124 0.00000 0.03635 0.03652 5.29566 R7 2.02893 0.00022 0.00000 0.00148 0.00149 2.03042 R8 2.02410 0.00016 0.00000 0.00118 0.00196 2.02606 R9 5.18985 -0.00003 0.00000 -0.02248 -0.02265 5.16719 R10 4.14413 -0.00154 0.00000 -0.09715 -0.09771 4.04642 R11 4.93019 -0.00133 0.00000 -0.08560 -0.08638 4.84380 R12 4.54390 0.00085 0.00000 0.00536 0.00629 4.55018 R13 4.91313 -0.00075 0.00000 -0.06629 -0.06629 4.84684 R14 5.09858 0.00209 0.00000 0.06217 0.06262 5.16120 R15 4.55544 0.00104 0.00000 0.01027 0.00984 4.56528 R16 2.02600 -0.00007 0.00000 0.00048 0.00132 2.02732 R17 2.02846 0.00056 0.00000 0.00127 0.00151 2.02997 R18 5.17358 -0.00077 0.00000 0.00245 0.00264 5.17623 R19 4.08429 -0.00312 0.00000 -0.02022 -0.02028 4.06401 R20 4.51326 0.00111 0.00000 0.05856 0.05939 4.57265 R21 4.80219 -0.00105 0.00000 0.01743 0.01688 4.81907 R22 5.03197 0.00291 0.00000 0.11087 0.11118 5.14315 R23 4.46626 0.00137 0.00000 0.07557 0.07524 4.54150 R24 4.89749 -0.00210 0.00000 -0.02486 -0.02511 4.87238 R25 2.03743 0.00002 0.00000 -0.00184 -0.00184 2.03559 R26 2.59974 -0.00024 0.00000 0.00893 0.00883 2.60857 R27 2.61041 0.00170 0.00000 -0.00171 -0.00161 2.60881 R28 2.03444 -0.00001 0.00000 -0.00086 -0.00039 2.03404 R29 2.01500 0.00063 0.00000 0.00345 0.00392 2.01892 R30 2.01432 0.00022 0.00000 0.00470 0.00526 2.01958 R31 2.03302 0.00032 0.00000 0.00009 0.00047 2.03348 A1 2.09343 0.00014 0.00000 -0.00272 -0.00298 2.09046 A2 2.13001 -0.00078 0.00000 -0.02116 -0.02137 2.10865 A3 1.56450 -0.00032 0.00000 -0.01045 -0.01028 1.55422 A4 1.97302 -0.00068 0.00000 -0.00954 -0.00989 1.96313 A5 1.58942 -0.00082 0.00000 -0.01217 -0.01192 1.57750 A6 2.04856 0.00047 0.00000 0.01914 0.01910 2.06766 A7 1.70458 0.00034 0.00000 -0.00984 -0.00962 1.69496 A8 1.96571 -0.00040 0.00000 -0.03089 -0.03135 1.93436 A9 1.95564 -0.00080 0.00000 -0.01733 -0.01827 1.93737 A10 1.09247 -0.00018 0.00000 -0.02005 -0.02066 1.07181 A11 1.09118 -0.00118 0.00000 -0.04760 -0.04820 1.04299 A12 2.14339 -0.00059 0.00000 -0.01985 -0.02005 2.12334 A13 2.07712 -0.00019 0.00000 -0.00452 -0.00588 2.07124 A14 1.43347 0.00007 0.00000 0.00971 0.00951 1.44298 A15 1.74042 -0.00012 0.00000 0.00552 0.00496 1.74538 A16 2.15688 0.00001 0.00000 0.01388 0.01352 2.17040 A17 2.00423 0.00029 0.00000 0.00010 -0.00100 2.00324 A18 2.26001 0.00021 0.00000 0.01505 0.01511 2.27512 A19 1.51868 0.00024 0.00000 0.00436 0.00466 1.52334 A20 1.47669 0.00027 0.00000 0.01857 0.01891 1.49560 A21 1.31287 0.00133 0.00000 0.05275 0.05293 1.36580 A22 1.99255 0.00140 0.00000 0.05592 0.05562 2.04817 A23 0.80802 0.00006 0.00000 0.01053 0.01043 0.81845 A24 0.85926 -0.00010 0.00000 -0.00193 -0.00250 0.85676 A25 0.73146 0.00017 0.00000 0.00907 0.00886 0.74032 A26 2.04961 -0.00032 0.00000 0.00875 0.00791 2.05752 A27 2.18022 -0.00124 0.00000 -0.03584 -0.03584 2.14438 A28 1.43852 0.00014 0.00000 0.00217 0.00172 1.44024 A29 2.18317 0.00050 0.00000 0.00005 -0.00051 2.18266 A30 1.98456 0.00056 0.00000 0.01226 0.01204 1.99660 A31 1.97750 0.00229 0.00000 0.04583 0.04570 2.02320 A32 1.28204 0.00225 0.00000 0.04971 0.04980 1.33185 A33 2.28573 0.00071 0.00000 -0.00459 -0.00538 2.28035 A34 1.51153 0.00030 0.00000 -0.00810 -0.00802 1.50351 A35 1.52948 0.00034 0.00000 0.00432 0.00423 1.53371 A36 0.86414 0.00008 0.00000 -0.01090 -0.01124 0.85290 A37 0.81521 0.00057 0.00000 0.00175 0.00163 0.81684 A38 0.75379 0.00019 0.00000 -0.00627 -0.00636 0.74742 A39 0.88863 0.00043 0.00000 0.00831 0.00807 0.89670 A40 0.97761 0.00025 0.00000 0.00970 0.00952 0.98713 A41 1.98046 -0.00025 0.00000 -0.01744 -0.01695 1.96350 A42 1.72107 -0.00059 0.00000 -0.00493 -0.00541 1.71566 A43 0.98438 0.00030 0.00000 0.00677 0.00641 0.99079 A44 0.87944 0.00020 0.00000 0.01112 0.01103 0.89048 A45 1.58708 -0.00022 0.00000 -0.01659 -0.01590 1.57119 A46 1.87902 -0.00053 0.00000 -0.00167 -0.00225 1.87677 A47 1.98098 -0.00028 0.00000 -0.00746 -0.00710 1.97388 A48 1.73223 -0.00035 0.00000 -0.02910 -0.02960 1.70263 A49 1.58547 -0.00021 0.00000 -0.00572 -0.00488 1.58059 A50 1.88952 -0.00034 0.00000 -0.01958 -0.02045 1.86907 A51 2.01789 0.00056 0.00000 0.01723 0.01673 2.03461 A52 2.00857 0.00058 0.00000 0.02203 0.02205 2.03062 A53 2.24207 -0.00132 0.00000 -0.04525 -0.04547 2.19659 A54 0.73429 0.00016 0.00000 0.00668 0.00646 0.74075 A55 2.12971 0.00080 0.00000 0.03279 0.03320 2.16292 A56 1.52593 0.00000 0.00000 -0.00457 -0.00471 1.52121 A57 1.30672 0.00098 0.00000 0.05069 0.05149 1.35821 A58 1.48555 0.00028 0.00000 0.00958 0.00941 1.49496 A59 1.98936 0.00107 0.00000 0.05175 0.05229 2.04165 A60 2.06164 0.00003 0.00000 0.00228 0.00119 2.06284 A61 2.17645 -0.00052 0.00000 -0.02874 -0.03066 2.14579 A62 1.99989 -0.00012 0.00000 0.00012 -0.00086 1.99903 A63 1.38183 -0.00080 0.00000 -0.02870 -0.02981 1.35202 A64 0.83006 0.00025 0.00000 -0.00010 -0.00026 0.82980 A65 0.83550 0.00036 0.00000 -0.00501 -0.00502 0.83048 A66 1.41699 0.00024 0.00000 0.00864 0.00865 1.42564 A67 2.21392 0.00136 0.00000 0.02342 0.02315 2.23708 A68 0.73650 0.00039 0.00000 0.00186 0.00172 0.73822 A69 2.01324 0.00205 0.00000 0.03405 0.03443 2.04767 A70 1.43515 0.00114 0.00000 0.02453 0.02435 1.45950 A71 2.14278 0.00074 0.00000 0.01417 0.01402 2.15680 A72 1.33324 0.00185 0.00000 0.03039 0.03097 1.36420 A73 1.48292 0.00089 0.00000 0.02458 0.02443 1.50735 A74 2.17128 -0.00140 0.00000 -0.03009 -0.03133 2.13995 A75 2.04080 0.00012 0.00000 0.01350 0.01274 2.05354 A76 2.03071 0.00022 0.00000 -0.00581 -0.00694 2.02377 D1 0.23764 0.00035 0.00000 0.02419 0.02396 0.26160 D2 2.99978 -0.00111 0.00000 -0.05142 -0.05132 2.94845 D3 -2.07374 0.00026 0.00000 0.00601 0.00619 -2.06755 D4 -1.65347 0.00027 0.00000 0.01188 0.01195 -1.64153 D5 -1.69455 0.00053 0.00000 0.02341 0.02353 -1.67102 D6 -3.06079 -0.00094 0.00000 -0.01074 -0.01131 -3.07210 D7 -0.29866 -0.00240 0.00000 -0.08635 -0.08659 -0.38525 D8 0.91101 -0.00103 0.00000 -0.02893 -0.02908 0.88193 D9 1.33128 -0.00102 0.00000 -0.02305 -0.02332 1.30796 D10 1.29020 -0.00076 0.00000 -0.01152 -0.01174 1.27847 D11 2.37103 -0.00017 0.00000 0.00315 0.00274 2.37377 D12 -1.15002 -0.00163 0.00000 -0.07246 -0.07255 -1.22257 D13 0.05965 -0.00026 0.00000 -0.01503 -0.01503 0.04461 D14 0.47991 -0.00025 0.00000 -0.00915 -0.00927 0.47064 D15 0.43884 0.00001 0.00000 0.00238 0.00231 0.44115 D16 2.07497 -0.00092 0.00000 -0.01514 -0.01467 2.06030 D17 -1.44608 -0.00238 0.00000 -0.09075 -0.08995 -1.53603 D18 -0.23641 -0.00100 0.00000 -0.03332 -0.03244 -0.26885 D19 0.18386 -0.00100 0.00000 -0.02745 -0.02668 0.15718 D20 0.14278 -0.00073 0.00000 -0.01591 -0.01510 0.12769 D21 -3.02433 0.00196 0.00000 0.06217 0.06233 -2.96200 D22 -0.29845 -0.00078 0.00000 0.02305 0.02298 -0.27547 D23 2.06705 -0.00037 0.00000 0.00015 0.00011 2.06716 D24 1.71550 -0.00104 0.00000 -0.00952 -0.00933 1.70617 D25 0.27762 0.00318 0.00000 0.09601 0.09616 0.37378 D26 3.00350 0.00045 0.00000 0.05689 0.05681 3.06031 D27 -0.91418 0.00086 0.00000 0.03399 0.03394 -0.88024 D28 -1.26574 0.00018 0.00000 0.02432 0.02451 -1.24123 D29 1.44004 0.00343 0.00000 0.10106 0.10047 1.54051 D30 -2.11726 0.00069 0.00000 0.06194 0.06112 -2.05614 D31 0.24824 0.00110 0.00000 0.03904 0.03825 0.28649 D32 -0.10331 0.00043 0.00000 0.02937 0.02881 -0.07450 D33 -3.05737 -0.00074 0.00000 -0.05110 -0.05111 -3.10848 D34 -0.88025 -0.00199 0.00000 -0.08450 -0.08407 -0.96432 D35 -1.02625 -0.00129 0.00000 -0.05075 -0.05078 -1.07703 D36 -1.46231 -0.00148 0.00000 -0.05847 -0.05795 -1.52026 D37 -2.55435 0.00094 0.00000 0.03626 0.03638 -2.51796 D38 -1.53801 0.00119 0.00000 0.04157 0.04158 -1.49642 D39 2.10098 0.00066 0.00000 0.01636 0.01621 2.11720 D40 -2.13731 0.00128 0.00000 0.04499 0.04488 -2.09243 D41 1.50877 0.00088 0.00000 0.05045 0.05059 1.55936 D42 2.52511 0.00113 0.00000 0.05577 0.05579 2.58090 D43 -0.11909 0.00060 0.00000 0.03055 0.03042 -0.08866 D44 1.92581 0.00123 0.00000 0.05918 0.05909 1.98490 D45 2.38836 0.00101 0.00000 0.05457 0.05455 2.44291 D46 -2.87849 0.00126 0.00000 0.05989 0.05975 -2.81874 D47 0.76050 0.00073 0.00000 0.03467 0.03438 0.79489 D48 2.80540 0.00135 0.00000 0.06330 0.06305 2.86845 D49 -0.47352 0.00038 0.00000 0.02080 0.02069 -0.45283 D50 -0.95942 0.00051 0.00000 0.02829 0.02854 -0.93088 D51 -2.25323 0.00043 0.00000 0.01548 0.01546 -2.23776 D52 -0.12008 0.00065 0.00000 0.03059 0.03054 -0.08954 D53 -2.68141 0.00102 0.00000 0.03239 0.03266 -2.64875 D54 3.11588 0.00116 0.00000 0.03988 0.04051 -3.12680 D55 1.82207 0.00108 0.00000 0.02707 0.02744 1.84950 D56 -2.32797 0.00129 0.00000 0.04218 0.04251 -2.28546 D57 3.10880 0.00066 0.00000 0.03231 0.03193 3.14073 D58 2.62290 0.00080 0.00000 0.03980 0.03978 2.66268 D59 1.32909 0.00072 0.00000 0.02699 0.02670 1.35579 D60 -2.82095 0.00093 0.00000 0.04210 0.04177 -2.77918 D61 -2.16833 0.00095 0.00000 0.04217 0.04167 -2.12665 D62 -2.65423 0.00109 0.00000 0.04966 0.04952 -2.60470 D63 2.33515 0.00101 0.00000 0.03685 0.03645 2.37159 D64 -1.81489 0.00122 0.00000 0.05196 0.05152 -1.76337 D65 0.96947 -0.00098 0.00000 -0.04024 -0.04045 0.92902 D66 0.47204 -0.00066 0.00000 -0.01817 -0.01835 0.45368 D67 0.95075 -0.00079 0.00000 -0.02117 -0.02144 0.92932 D68 2.25066 -0.00067 0.00000 -0.03336 -0.03318 2.21748 D69 0.09932 -0.00098 0.00000 -0.03207 -0.03159 0.06773 D70 2.74933 -0.00191 0.00000 -0.07014 -0.07049 2.67884 D71 -3.05514 -0.00204 0.00000 -0.07315 -0.07357 -3.12871 D72 -1.75523 -0.00192 0.00000 -0.08534 -0.08531 -1.84054 D73 2.37661 -0.00223 0.00000 -0.08405 -0.08372 2.29289 D74 2.18376 -0.00103 0.00000 -0.02515 -0.02526 2.15850 D75 2.66248 -0.00117 0.00000 -0.02815 -0.02834 2.63413 D76 -2.32080 -0.00105 0.00000 -0.04034 -0.04009 -2.36089 D77 1.81104 -0.00136 0.00000 -0.03905 -0.03849 1.77255 D78 -3.06708 -0.00106 0.00000 -0.02852 -0.02865 -3.09573 D79 -2.58836 -0.00119 0.00000 -0.03153 -0.03174 -2.62010 D80 -1.28845 -0.00107 0.00000 -0.04372 -0.04348 -1.33193 D81 2.84339 -0.00138 0.00000 -0.04243 -0.04189 2.80151 D82 -1.94854 -0.00123 0.00000 -0.02020 -0.02012 -1.96866 D83 -0.95696 0.00122 0.00000 0.00869 0.00846 -0.94850 D84 0.36994 0.00051 0.00000 0.02505 0.02529 0.39522 D85 2.21859 0.00113 0.00000 0.04461 0.04454 2.26313 D86 -1.25952 -0.00110 0.00000 -0.05005 -0.04934 -1.30886 D87 -0.00788 0.00060 0.00000 0.03479 0.03536 0.02748 D88 1.84077 0.00122 0.00000 0.05436 0.05462 1.89539 D89 -1.63734 -0.00101 0.00000 -0.04030 -0.03926 -1.67660 D90 -1.75494 0.00080 0.00000 0.04501 0.04561 -1.70932 D91 0.09372 0.00142 0.00000 0.06458 0.06487 0.15859 D92 2.89879 -0.00080 0.00000 -0.03008 -0.02901 2.86978 D93 1.19274 -0.00031 0.00000 0.00915 0.00982 1.20257 D94 3.04140 0.00031 0.00000 0.02871 0.02908 3.07048 D95 -0.43672 -0.00191 0.00000 -0.06595 -0.06480 -0.50152 D96 0.05979 -0.00031 0.00000 -0.01482 -0.01491 0.04488 D97 -0.37459 -0.00023 0.00000 0.00460 0.00479 -0.36980 D98 1.29804 0.00193 0.00000 0.03651 0.03573 1.33378 D99 -2.15691 -0.00201 0.00000 -0.04849 -0.04877 -2.20568 D100 0.43287 -0.00042 0.00000 -0.01721 -0.01753 0.41534 D101 -0.00151 -0.00033 0.00000 0.00220 0.00217 0.00065 D102 1.67112 0.00182 0.00000 0.03411 0.03311 1.70423 D103 -1.78383 -0.00212 0.00000 -0.05088 -0.05139 -1.83522 D104 2.17235 -0.00072 0.00000 -0.02872 -0.02867 2.14368 D105 1.73797 -0.00064 0.00000 -0.00930 -0.00897 1.72900 D106 -2.87258 0.00151 0.00000 0.02261 0.02197 -2.85061 D107 -0.04435 -0.00242 0.00000 -0.06239 -0.06252 -0.10687 D108 -0.77619 0.00039 0.00000 0.00739 0.00752 -0.76867 D109 -1.21058 0.00047 0.00000 0.02680 0.02722 -1.18336 D110 0.46206 0.00262 0.00000 0.05871 0.05816 0.52022 D111 -2.99290 -0.00131 0.00000 -0.02629 -0.02634 -3.01923 D112 -0.84393 0.00003 0.00000 -0.00311 -0.00318 -0.84711 D113 -0.56700 0.00029 0.00000 0.01397 0.01414 -0.55286 D114 1.22857 0.00160 0.00000 0.06731 0.06616 1.29473 D115 -2.23902 -0.00052 0.00000 -0.02378 -0.02400 -2.26301 Item Value Threshold Converged? Maximum Force 0.003427 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.124271 0.001800 NO RMS Displacement 0.020234 0.001200 NO Predicted change in Energy=-6.730796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219398 -2.066580 -0.323808 2 1 0 -0.001888 -1.016069 -0.356087 3 6 0 1.523972 -2.497694 -0.468915 4 1 0 2.354562 -1.822236 -0.377667 5 1 0 1.753455 -3.523280 -0.256769 6 6 0 -0.792037 -3.003719 -0.371219 7 1 0 -0.538744 -4.026135 -0.167670 8 1 0 -1.822817 -2.758333 -0.194532 9 6 0 0.495480 -3.752029 -2.670182 10 1 0 0.736700 -4.801521 -2.696920 11 6 0 1.558367 -2.876286 -2.576173 12 1 0 2.553750 -3.271154 -2.685098 13 1 0 1.470471 -1.831664 -2.782202 14 6 0 -0.834009 -3.433675 -2.477964 15 1 0 -1.230331 -2.463832 -2.688885 16 1 0 -1.544962 -4.241396 -2.469908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074050 0.000000 3 C 1.381604 2.129834 0.000000 4 H 2.149775 2.490628 1.074453 0.000000 5 H 2.116554 3.062222 1.072145 1.808175 0.000000 6 C 1.379666 2.138999 2.372658 3.361106 2.600495 7 H 2.106896 3.063366 2.584894 3.643142 2.348399 8 H 2.160064 2.525345 3.368118 4.284893 3.657696 9 C 2.902143 3.617719 2.734361 3.526459 2.731188 10 H 3.657754 4.511614 3.300216 4.107621 2.936329 11 C 2.742556 3.289923 2.141273 2.564835 2.415842 12 H 3.532123 4.128073 2.563230 2.731900 2.569206 13 H 2.768406 2.952807 2.407852 2.561932 3.052778 14 C 2.760254 3.322591 3.236111 4.144269 3.411262 15 H 2.802341 3.007830 3.537739 4.313332 3.992568 16 H 3.528248 4.153559 4.057440 5.043421 4.036487 6 7 8 9 10 6 C 0.000000 7 H 1.072811 0.000000 8 H 1.074216 1.804685 0.000000 9 C 2.739142 2.721639 3.534230 0.000000 10 H 3.313309 2.936850 4.121614 1.077189 0.000000 11 C 3.225285 3.394247 4.137455 1.380396 2.096723 12 H 4.076745 4.058442 5.061645 2.113750 2.375675 13 H 3.507919 3.960861 4.289580 2.156608 3.060350 14 C 2.150581 2.403258 2.578351 1.380521 2.094295 15 H 2.419743 3.045588 2.580614 2.153654 3.055171 16 H 2.550144 2.521727 2.730205 2.107841 2.360351 11 12 13 14 15 11 C 0.000000 12 H 1.076370 0.000000 13 H 1.068367 1.804177 0.000000 14 C 2.458412 3.397974 2.823052 0.000000 15 H 2.821287 3.869244 2.775369 1.068716 0.000000 16 H 3.391971 4.217477 3.872617 1.076073 1.818427 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 1.421462 -0.025394 0.327030 2 1 0 1.840718 -0.015873 1.315826 3 6 0 1.064273 1.164113 -0.278213 4 1 0 1.402163 2.112075 0.098148 5 1 0 0.818337 1.156801 -1.321744 6 6 0 1.019673 -1.208048 -0.258951 7 1 0 0.766456 -1.190936 -1.301310 8 1 0 1.318180 -2.171981 0.109378 9 6 0 -1.423604 0.030114 -0.243013 10 1 0 -1.896642 0.043886 -1.210681 11 6 0 -1.007083 1.247020 0.258128 12 1 0 -1.305666 2.140480 -0.262592 13 1 0 -0.752450 1.396076 1.284945 14 6 0 -1.070167 -1.210564 0.248554 15 1 0 -0.840814 -1.377879 1.278873 16 1 0 -1.377599 -2.076094 -0.312050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5803048 3.8009663 2.3789496 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 229.4335610026 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) = -231.612670275 A.U. after 12 cycles Convg = 0.9857D-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 0.001063259 -0.005215841 0.011303952 2 1 -0.001080414 -0.000224866 -0.000772421 3 6 0.004408763 -0.002903678 -0.013044822 4 1 -0.001195687 0.001207178 -0.001551871 5 1 0.001149597 0.001377968 0.005435041 6 6 -0.001755510 -0.006328155 -0.009638773 7 1 -0.001756905 0.001012000 0.005871119 8 1 0.000786900 0.003232316 -0.002359637 9 6 -0.001165893 -0.005786249 -0.010623332 10 1 0.000615823 0.000013226 0.003770329 11 6 0.001920829 0.003889053 0.013063960 12 1 -0.000475433 0.001527542 -0.001261790 13 1 -0.003479105 0.001302217 -0.005394316 14 6 0.002304961 0.002525500 0.013150928 15 1 0.000601963 0.001381288 -0.004538776 16 1 -0.001943148 0.002990499 -0.003409591 ------------------------------------------------------------------- Cartesian Forces: Max 0.013150928 RMS 0.005033107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002061166 RMS 0.000740980 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 --- -0.01181 0.00947 0.01036 0.02217 0.02902 Eigenvalues --- 0.03221 0.03305 0.03754 0.03886 0.04136 Eigenvalues --- 0.04156 0.04291 0.04495 0.04761 0.04989 Eigenvalues --- 0.05250 0.05683 0.05848 0.06154 0.06165 Eigenvalues --- 0.07098 0.07403 0.08088 0.09766 0.10107 Eigenvalues --- 0.10502 0.11400 0.13474 0.24718 0.25275 Eigenvalues --- 0.26157 0.27923 0.28142 0.28541 0.29233 Eigenvalues --- 0.29669 0.32291 0.33130 0.33715 0.34926 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R11 R24 1 0.31111 0.25465 -0.23364 -0.21090 0.19829 R23 D22 R13 R18 D30 1 0.18127 0.17561 -0.17131 0.14349 0.13738 RFO step: Lambda0=3.662741965D-05 Lambda=-6.84635427D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.01845361 RMS(Int)= 0.00088353 Iteration 2 RMS(Cart)= 0.00055034 RMS(Int)= 0.00055706 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00055706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02966 0.00003 0.00000 0.00157 0.00157 2.03123 R2 2.61085 0.00142 0.00000 0.00116 0.00030 2.61115 R3 2.60719 0.00058 0.00000 0.00940 0.00917 2.61636 R4 5.23153 0.00045 0.00000 -0.00082 -0.00084 5.23069 R5 5.21612 -0.00099 0.00000 -0.05780 -0.05898 5.15714 R6 5.29566 0.00041 0.00000 0.02714 0.02762 5.32328 R7 2.03042 0.00044 0.00000 0.00146 0.00142 2.03184 R8 2.02606 0.00014 0.00000 0.00157 0.00213 2.02819 R9 5.16719 -0.00021 0.00000 -0.00707 -0.00670 5.16050 R10 4.04642 -0.00203 0.00000 -0.06796 -0.06830 3.97812 R11 4.84380 -0.00155 0.00000 -0.05447 -0.05525 4.78855 R12 4.55018 0.00028 0.00000 0.00969 0.01059 4.56077 R13 4.84684 -0.00147 0.00000 -0.05231 -0.05235 4.79449 R14 5.16120 0.00160 0.00000 0.08558 0.08610 5.24730 R15 4.56528 0.00022 0.00000 0.01632 0.01591 4.58119 R16 2.02732 0.00000 0.00000 0.00039 0.00152 2.02884 R17 2.02997 0.00015 0.00000 0.00100 0.00110 2.03108 R18 5.17623 -0.00061 0.00000 -0.03786 -0.03789 5.13834 R19 4.06401 -0.00182 0.00000 -0.10067 -0.10086 3.96315 R20 4.57265 0.00053 0.00000 0.01884 0.01963 4.59228 R21 4.81907 -0.00085 0.00000 -0.05287 -0.05359 4.76548 R22 5.14315 0.00169 0.00000 0.08209 0.08207 5.22522 R23 4.54150 0.00058 0.00000 0.01944 0.01869 4.56019 R24 4.87238 -0.00145 0.00000 -0.08151 -0.08138 4.79100 R25 2.03559 0.00003 0.00000 -0.00148 -0.00148 2.03411 R26 2.60857 0.00146 0.00000 0.00423 0.00428 2.61285 R27 2.60881 0.00041 0.00000 0.01035 0.01047 2.61928 R28 2.03404 0.00028 0.00000 -0.00068 -0.00026 2.03379 R29 2.01892 0.00051 0.00000 0.00425 0.00464 2.02356 R30 2.01958 0.00013 0.00000 0.00411 0.00503 2.02461 R31 2.03348 -0.00006 0.00000 -0.00067 -0.00015 2.03334 A1 2.09046 -0.00010 0.00000 -0.00949 -0.00980 2.08066 A2 2.10865 -0.00041 0.00000 -0.02068 -0.02122 2.08742 A3 1.55422 -0.00040 0.00000 -0.01500 -0.01528 1.53894 A4 1.96313 -0.00044 0.00000 -0.02226 -0.02285 1.94027 A5 1.57750 -0.00051 0.00000 -0.02490 -0.02474 1.55275 A6 2.06766 0.00033 0.00000 0.02087 0.02043 2.08809 A7 1.69496 0.00002 0.00000 0.00408 0.00433 1.69929 A8 1.93436 -0.00046 0.00000 -0.01927 -0.01995 1.91441 A9 1.93737 -0.00029 0.00000 -0.03037 -0.03084 1.90653 A10 1.07181 -0.00001 0.00000 -0.01411 -0.01454 1.05727 A11 1.04299 -0.00060 0.00000 -0.03959 -0.04006 1.00293 A12 2.12334 -0.00026 0.00000 -0.01942 -0.01932 2.10402 A13 2.07124 -0.00022 0.00000 0.00293 0.00212 2.07336 A14 1.44298 -0.00017 0.00000 0.00038 0.00009 1.44306 A15 1.74538 0.00003 0.00000 0.00229 0.00175 1.74713 A16 2.17040 0.00024 0.00000 0.00716 0.00685 2.17726 A17 2.00324 -0.00002 0.00000 -0.00392 -0.00447 1.99877 A18 2.27512 0.00039 0.00000 0.00475 0.00446 2.27958 A19 1.52334 -0.00006 0.00000 0.00493 0.00508 1.52841 A20 1.49560 0.00013 0.00000 0.00427 0.00449 1.50010 A21 1.36580 0.00103 0.00000 0.03700 0.03700 1.40280 A22 2.04817 0.00122 0.00000 0.04245 0.04229 2.09047 A23 0.81845 0.00052 0.00000 0.00703 0.00691 0.82536 A24 0.85676 0.00020 0.00000 -0.00598 -0.00647 0.85029 A25 0.74032 0.00029 0.00000 0.00465 0.00454 0.74486 A26 2.05752 0.00010 0.00000 0.00591 0.00417 2.06170 A27 2.14438 -0.00067 0.00000 -0.03502 -0.03504 2.10934 A28 1.44024 0.00009 0.00000 0.01032 0.01006 1.45030 A29 2.18266 0.00017 0.00000 0.01636 0.01587 2.19853 A30 1.99660 0.00003 0.00000 -0.00198 -0.00335 1.99324 A31 2.02320 0.00120 0.00000 0.05867 0.05819 2.08139 A32 1.33185 0.00118 0.00000 0.05580 0.05579 1.38763 A33 2.28035 0.00020 0.00000 0.01044 0.01021 2.29056 A34 1.50351 0.00009 0.00000 0.00285 0.00333 1.50684 A35 1.53371 0.00009 0.00000 0.00662 0.00683 1.54054 A36 0.85290 -0.00004 0.00000 -0.00145 -0.00213 0.85078 A37 0.81684 0.00022 0.00000 0.01088 0.01076 0.82760 A38 0.74742 0.00002 0.00000 0.00091 0.00047 0.74789 A39 0.89670 0.00054 0.00000 0.01211 0.01176 0.90847 A40 0.98713 0.00049 0.00000 0.01379 0.01334 1.00046 A41 1.96350 -0.00035 0.00000 -0.01048 -0.01004 1.95346 A42 1.71566 -0.00006 0.00000 -0.01926 -0.01973 1.69593 A43 0.99079 0.00047 0.00000 0.01389 0.01343 1.00422 A44 0.89048 0.00052 0.00000 0.01948 0.01917 0.90964 A45 1.57119 -0.00032 0.00000 -0.00850 -0.00770 1.56349 A46 1.87677 0.00000 0.00000 -0.01171 -0.01255 1.86422 A47 1.97388 -0.00028 0.00000 -0.01172 -0.01131 1.96257 A48 1.70263 -0.00020 0.00000 -0.01531 -0.01592 1.68671 A49 1.58059 -0.00025 0.00000 -0.01090 -0.01003 1.57057 A50 1.86907 -0.00015 0.00000 -0.01036 -0.01126 1.85781 A51 2.03461 0.00018 0.00000 0.01290 0.01264 2.04726 A52 2.03062 0.00032 0.00000 0.01713 0.01677 2.04739 A53 2.19659 -0.00067 0.00000 -0.03927 -0.03975 2.15684 A54 0.74075 0.00024 0.00000 0.00370 0.00357 0.74432 A55 2.16292 0.00054 0.00000 0.02928 0.02972 2.19263 A56 1.52121 -0.00006 0.00000 0.00426 0.00397 1.52518 A57 1.35821 0.00096 0.00000 0.03256 0.03320 1.39141 A58 1.49496 0.00018 0.00000 0.00485 0.00453 1.49949 A59 2.04165 0.00107 0.00000 0.03656 0.03717 2.07883 A60 2.06284 0.00022 0.00000 0.00660 0.00577 2.06861 A61 2.14579 -0.00083 0.00000 -0.03184 -0.03318 2.11262 A62 1.99903 0.00001 0.00000 -0.00336 -0.00406 1.99497 A63 1.35202 -0.00065 0.00000 -0.02696 -0.02779 1.32422 A64 0.82980 0.00023 0.00000 0.00954 0.00931 0.83912 A65 0.83048 0.00019 0.00000 0.00557 0.00557 0.83605 A66 1.42564 0.00026 0.00000 0.01735 0.01745 1.44308 A67 2.23708 0.00075 0.00000 0.03148 0.03119 2.26826 A68 0.73822 0.00015 0.00000 0.00683 0.00650 0.74472 A69 2.04767 0.00113 0.00000 0.05773 0.05832 2.10599 A70 1.45950 0.00056 0.00000 0.02372 0.02352 1.48302 A71 2.15680 0.00051 0.00000 0.02855 0.02862 2.18542 A72 1.36420 0.00101 0.00000 0.04889 0.04974 1.41394 A73 1.50735 0.00042 0.00000 0.02059 0.02039 1.52774 A74 2.13995 -0.00077 0.00000 -0.03118 -0.03359 2.10637 A75 2.05354 0.00013 0.00000 0.00526 0.00371 2.05725 A76 2.02377 -0.00015 0.00000 -0.01469 -0.01696 2.00682 D1 0.26160 0.00056 0.00000 0.01375 0.01378 0.27537 D2 2.94845 -0.00071 0.00000 -0.03837 -0.03819 2.91026 D3 -2.06755 0.00030 0.00000 0.01547 0.01582 -2.05173 D4 -1.64153 0.00054 0.00000 0.01333 0.01351 -1.62802 D5 -1.67102 0.00067 0.00000 0.01841 0.01849 -1.65252 D6 -3.07210 -0.00051 0.00000 -0.04232 -0.04262 -3.11473 D7 -0.38525 -0.00177 0.00000 -0.09444 -0.09459 -0.47984 D8 0.88193 -0.00076 0.00000 -0.04060 -0.04058 0.84135 D9 1.30796 -0.00052 0.00000 -0.04274 -0.04289 1.26507 D10 1.27847 -0.00040 0.00000 -0.03766 -0.03790 1.24056 D11 2.37377 -0.00002 0.00000 -0.01574 -0.01614 2.35762 D12 -1.22257 -0.00129 0.00000 -0.06785 -0.06811 -1.29068 D13 0.04461 -0.00028 0.00000 -0.01401 -0.01410 0.03052 D14 0.47064 -0.00004 0.00000 -0.01615 -0.01641 0.45423 D15 0.44115 0.00009 0.00000 -0.01107 -0.01142 0.42973 D16 2.06030 -0.00045 0.00000 -0.03575 -0.03505 2.02525 D17 -1.53603 -0.00171 0.00000 -0.08786 -0.08701 -1.62304 D18 -0.26885 -0.00070 0.00000 -0.03402 -0.03300 -0.30185 D19 0.15718 -0.00046 0.00000 -0.03616 -0.03531 0.12186 D20 0.12769 -0.00033 0.00000 -0.03108 -0.03033 0.09736 D21 -2.96200 0.00102 0.00000 0.05270 0.05327 -2.90873 D22 -0.27547 -0.00035 0.00000 -0.02614 -0.02541 -0.30088 D23 2.06716 -0.00033 0.00000 -0.02049 -0.02022 2.04694 D24 1.70617 -0.00074 0.00000 -0.03577 -0.03562 1.67055 D25 0.37378 0.00206 0.00000 0.10803 0.10856 0.48234 D26 3.06031 0.00068 0.00000 0.02919 0.02988 3.09019 D27 -0.88024 0.00071 0.00000 0.03485 0.03507 -0.84517 D28 -1.24123 0.00030 0.00000 0.01957 0.01967 -1.22157 D29 1.54051 0.00195 0.00000 0.10357 0.10303 1.64355 D30 -2.05614 0.00057 0.00000 0.02473 0.02436 -2.03179 D31 0.28649 0.00059 0.00000 0.03038 0.02954 0.31603 D32 -0.07450 0.00019 0.00000 0.01511 0.01414 -0.06036 D33 -3.10848 -0.00080 0.00000 -0.03330 -0.03340 3.14131 D34 -0.96432 -0.00149 0.00000 -0.06957 -0.06889 -1.03321 D35 -1.07703 -0.00106 0.00000 -0.04613 -0.04646 -1.12349 D36 -1.52026 -0.00113 0.00000 -0.05232 -0.05190 -1.57216 D37 -2.51796 0.00058 0.00000 0.02753 0.02764 -2.49032 D38 -1.49642 0.00058 0.00000 0.02968 0.02944 -1.46699 D39 2.11720 0.00028 0.00000 0.00967 0.00944 2.12664 D40 -2.09243 0.00086 0.00000 0.03904 0.03876 -2.05366 D41 1.55936 0.00088 0.00000 0.04646 0.04671 1.60608 D42 2.58090 0.00088 0.00000 0.04861 0.04851 2.62941 D43 -0.08866 0.00058 0.00000 0.02860 0.02851 -0.06015 D44 1.98490 0.00116 0.00000 0.05797 0.05784 2.04274 D45 2.44291 0.00080 0.00000 0.03972 0.03972 2.48264 D46 -2.81874 0.00080 0.00000 0.04187 0.04152 -2.77721 D47 0.79489 0.00050 0.00000 0.02186 0.02152 0.81641 D48 2.86845 0.00108 0.00000 0.05123 0.05085 2.91930 D49 -0.45283 0.00044 0.00000 0.02117 0.02112 -0.43171 D50 -0.93088 0.00065 0.00000 0.02788 0.02813 -0.90275 D51 -2.23776 0.00041 0.00000 0.02580 0.02566 -2.21210 D52 -0.08954 0.00060 0.00000 0.02983 0.02946 -0.06009 D53 -2.64875 0.00078 0.00000 0.04561 0.04586 -2.60288 D54 -3.12680 0.00100 0.00000 0.05232 0.05287 -3.07393 D55 1.84950 0.00076 0.00000 0.05024 0.05040 1.89990 D56 -2.28546 0.00095 0.00000 0.05428 0.05420 -2.23126 D57 3.14073 0.00055 0.00000 0.01901 0.01880 -3.12366 D58 2.66268 0.00076 0.00000 0.02572 0.02581 2.68849 D59 1.35579 0.00052 0.00000 0.02364 0.02334 1.37913 D60 -2.77918 0.00071 0.00000 0.02767 0.02714 -2.75203 D61 -2.12665 0.00062 0.00000 0.02598 0.02579 -2.10086 D62 -2.60470 0.00083 0.00000 0.03269 0.03280 -2.57190 D63 2.37159 0.00060 0.00000 0.03061 0.03034 2.40193 D64 -1.76337 0.00078 0.00000 0.03464 0.03414 -1.72924 D65 0.92902 -0.00058 0.00000 -0.01282 -0.01313 0.91589 D66 0.45368 -0.00030 0.00000 -0.02339 -0.02331 0.43038 D67 0.92932 -0.00049 0.00000 -0.03195 -0.03196 0.89735 D68 2.21748 -0.00040 0.00000 -0.02519 -0.02500 2.19249 D69 0.06773 -0.00037 0.00000 -0.02604 -0.02564 0.04209 D70 2.67884 -0.00106 0.00000 -0.05740 -0.05784 2.62100 D71 -3.12871 -0.00125 0.00000 -0.06595 -0.06650 3.08797 D72 -1.84054 -0.00116 0.00000 -0.05919 -0.05953 -1.90008 D73 2.29289 -0.00113 0.00000 -0.06005 -0.06018 2.23271 D74 2.15850 -0.00058 0.00000 -0.02871 -0.02830 2.13020 D75 2.63413 -0.00077 0.00000 -0.03726 -0.03696 2.59717 D76 -2.36089 -0.00068 0.00000 -0.03050 -0.02999 -2.39088 D77 1.77255 -0.00065 0.00000 -0.03136 -0.03064 1.74191 D78 -3.09573 -0.00062 0.00000 -0.03150 -0.03141 -3.12714 D79 -2.62010 -0.00081 0.00000 -0.04006 -0.04007 -2.66017 D80 -1.33193 -0.00072 0.00000 -0.03330 -0.03310 -1.36503 D81 2.80151 -0.00070 0.00000 -0.03415 -0.03375 2.76776 D82 -1.96866 -0.00063 0.00000 -0.02431 -0.02409 -1.99276 D83 -0.94850 0.00050 0.00000 0.02248 0.02256 -0.92594 D84 0.39522 0.00032 0.00000 0.00328 0.00305 0.39827 D85 2.26313 0.00083 0.00000 0.03753 0.03762 2.30075 D86 -1.30886 -0.00080 0.00000 -0.04025 -0.03974 -1.34860 D87 0.02748 0.00040 0.00000 0.00809 0.00829 0.03577 D88 1.89539 0.00091 0.00000 0.04234 0.04286 1.93825 D89 -1.67660 -0.00072 0.00000 -0.03544 -0.03450 -1.71110 D90 -1.70932 0.00071 0.00000 0.02170 0.02163 -1.68769 D91 0.15859 0.00122 0.00000 0.05596 0.05620 0.21479 D92 2.86978 -0.00041 0.00000 -0.02182 -0.02115 2.84862 D93 1.20257 -0.00014 0.00000 -0.02443 -0.02423 1.17833 D94 3.07048 0.00037 0.00000 0.00982 0.01034 3.08082 D95 -0.50152 -0.00126 0.00000 -0.06796 -0.06702 -0.56853 D96 0.04488 -0.00027 0.00000 -0.01452 -0.01447 0.03041 D97 -0.36980 -0.00024 0.00000 -0.00784 -0.00771 -0.37751 D98 1.33378 0.00099 0.00000 0.05837 0.05731 1.39109 D99 -2.20568 -0.00131 0.00000 -0.06171 -0.06169 -2.26737 D100 0.41534 -0.00033 0.00000 -0.02230 -0.02253 0.39281 D101 0.00065 -0.00029 0.00000 -0.01562 -0.01576 -0.01511 D102 1.70423 0.00093 0.00000 0.05059 0.04925 1.75349 D103 -1.83522 -0.00136 0.00000 -0.06949 -0.06975 -1.90497 D104 2.14368 -0.00058 0.00000 -0.03200 -0.03214 2.11154 D105 1.72900 -0.00055 0.00000 -0.02532 -0.02538 1.70362 D106 -2.85061 0.00067 0.00000 0.04089 0.03964 -2.81096 D107 -0.10687 -0.00162 0.00000 -0.07919 -0.07936 -0.18624 D108 -0.76867 0.00028 0.00000 0.01451 0.01421 -0.75446 D109 -1.18336 0.00032 0.00000 0.02119 0.02097 -1.16239 D110 0.52022 0.00154 0.00000 0.08740 0.08599 0.60621 D111 -3.01923 -0.00075 0.00000 -0.03268 -0.03301 -3.05224 D112 -0.84711 -0.00039 0.00000 -0.00067 -0.00093 -0.84803 D113 -0.55286 0.00002 0.00000 0.00093 0.00063 -0.55222 D114 1.29473 0.00073 0.00000 0.05001 0.04904 1.34377 D115 -2.26301 -0.00079 0.00000 -0.02262 -0.02268 -2.28570 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.092003 0.001800 NO RMS Displacement 0.018480 0.001200 NO Predicted change in Energy=-4.261794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229603 -2.096393 -0.313300 2 1 0 -0.001366 -1.047395 -0.353585 3 6 0 1.538607 -2.505655 -0.481461 4 1 0 2.346484 -1.801011 -0.398546 5 1 0 1.800847 -3.515578 -0.230058 6 6 0 -0.793796 -3.025522 -0.392446 7 1 0 -0.573712 -4.044119 -0.134236 8 1 0 -1.814537 -2.737474 -0.218351 9 6 0 0.496464 -3.765758 -2.668568 10 1 0 0.738309 -4.814563 -2.681370 11 6 0 1.546973 -2.874093 -2.554079 12 1 0 2.549865 -3.241925 -2.685180 13 1 0 1.421785 -1.838981 -2.798066 14 6 0 -0.828489 -3.421337 -2.451671 15 1 0 -1.191740 -2.449679 -2.719587 16 1 0 -1.563927 -4.206120 -2.483495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074879 0.000000 3 C 1.381762 2.124710 0.000000 4 H 2.139089 2.466243 1.075204 0.000000 5 H 2.118920 3.058620 1.073274 1.807166 0.000000 6 C 1.384519 2.131301 2.391295 3.370582 2.645505 7 H 2.114478 3.058766 2.636158 3.691739 2.434556 8 H 2.144414 2.482387 3.371431 4.268903 3.698186 9 C 2.899187 3.605063 2.730817 3.526444 2.776749 10 H 3.640740 4.489683 3.288029 4.108407 2.970738 11 C 2.713185 3.252130 2.105128 2.537133 2.424259 12 H 3.510224 4.094029 2.533991 2.710404 2.581383 13 H 2.767963 2.937253 2.413455 2.571810 3.090200 14 C 2.729042 3.274401 3.212997 4.113543 3.443523 15 H 2.816957 2.996891 3.530884 4.281008 4.036022 16 H 3.518159 4.117725 4.065149 5.042110 4.108105 6 7 8 9 10 6 C 0.000000 7 H 1.073615 0.000000 8 H 1.074799 1.803897 0.000000 9 C 2.719091 2.765068 3.521599 0.000000 10 H 3.284386 2.966964 4.110692 1.076403 0.000000 11 C 3.189795 3.423727 4.095613 1.382658 2.106079 12 H 4.059991 4.111880 5.038623 2.119229 2.398946 13 H 3.479036 3.992573 4.235092 2.141369 3.055299 14 C 2.097208 2.413146 2.535287 1.386064 2.109193 15 H 2.430132 3.099716 2.593625 2.141192 3.052741 16 H 2.521785 2.554562 2.711200 2.115037 2.389486 11 12 13 14 15 11 C 0.000000 12 H 1.076234 0.000000 13 H 1.070822 1.803763 0.000000 14 C 2.439833 3.391164 2.772648 0.000000 15 H 2.776341 3.824715 2.685074 1.071378 0.000000 16 H 3.384815 4.230086 3.823190 1.075995 1.810897 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 1.414513 -0.077635 0.309673 2 1 0 1.820059 -0.093874 1.304979 3 6 0 1.095339 1.135950 -0.268777 4 1 0 1.471948 2.054300 0.144579 5 1 0 0.897799 1.170032 -1.323164 6 6 0 0.945478 -1.250615 -0.256912 7 1 0 0.750246 -1.260026 -1.312585 8 1 0 1.220175 -2.207170 0.148966 9 6 0 -1.424210 0.082814 -0.257065 10 1 0 -1.877740 0.114814 -1.232735 11 6 0 -0.938840 1.271516 0.255913 12 1 0 -1.208356 2.190899 -0.234369 13 1 0 -0.723296 1.375403 1.299660 14 6 0 -1.088329 -1.163718 0.247428 15 1 0 -0.922395 -1.302278 1.296769 16 1 0 -1.452145 -2.031973 -0.273663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5841113 3.8678715 2.4058482 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 230.0496476676 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) = -231.616996456 A.U. after 13 cycles Convg = 0.2646D-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 0.001192643 -0.002015568 0.006934176 2 1 -0.000465279 -0.000138742 -0.000874206 3 6 0.001384981 -0.001850337 -0.006323055 4 1 -0.000705727 0.000431340 -0.001588943 5 1 0.000703803 0.000893270 0.001985241 6 6 -0.001462677 -0.004506532 -0.007747164 7 1 -0.001188444 0.000456665 0.002446257 8 1 0.000172950 0.001461883 -0.001931472 9 6 0.001571630 -0.002886428 -0.004205677 10 1 0.000193216 -0.000120777 0.003175486 11 6 0.000599005 0.001537798 0.004156127 12 1 -0.000242187 0.001027982 -0.000324862 13 1 -0.001709820 0.000891224 -0.001933929 14 6 0.001152978 0.001778150 0.008391794 15 1 0.000216906 0.001103905 -0.000722014 16 1 -0.001413978 0.001936166 -0.001437759 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391794 RMS 0.002723813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001696191 RMS 0.000432181 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 --- -0.01195 0.00764 0.01219 0.02219 0.02884 Eigenvalues --- 0.03223 0.03324 0.03710 0.03925 0.04139 Eigenvalues --- 0.04167 0.04331 0.04512 0.04828 0.05033 Eigenvalues --- 0.05286 0.05716 0.05896 0.06153 0.06170 Eigenvalues --- 0.07158 0.07381 0.08027 0.09817 0.10074 Eigenvalues --- 0.10509 0.11388 0.13515 0.24295 0.25167 Eigenvalues --- 0.25889 0.27585 0.27967 0.28292 0.29109 Eigenvalues --- 0.29357 0.32301 0.32987 0.33606 0.34732 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R24 R11 1 0.32515 0.26571 -0.22418 0.21114 -0.20331 R23 D22 R13 R18 R5 1 0.18362 0.17016 -0.16209 0.15032 0.13931 RFO step: Lambda0=1.116726306D-04 Lambda=-2.91627603D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02055778 RMS(Int)= 0.00070757 Iteration 2 RMS(Cart)= 0.00050557 RMS(Int)= 0.00035773 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00035773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03123 0.00000 0.00000 0.00134 0.00134 2.03257 R2 2.61115 0.00060 0.00000 0.00785 0.00720 2.61835 R3 2.61636 0.00110 0.00000 0.00162 0.00161 2.61797 R4 5.23069 0.00035 0.00000 -0.01600 -0.01595 5.21474 R5 5.15714 -0.00065 0.00000 -0.04537 -0.04629 5.11085 R6 5.32328 0.00001 0.00000 -0.01694 -0.01696 5.30632 R7 2.03184 0.00014 0.00000 0.00058 0.00054 2.03238 R8 2.02819 0.00009 0.00000 0.00078 0.00130 2.02949 R9 5.16050 -0.00056 0.00000 -0.04812 -0.04839 5.11211 R10 3.97812 -0.00087 0.00000 -0.08916 -0.08939 3.88873 R11 4.78855 -0.00079 0.00000 -0.08074 -0.08106 4.70749 R12 4.56077 0.00016 0.00000 -0.00391 -0.00323 4.55754 R13 4.79449 -0.00095 0.00000 -0.08146 -0.08134 4.71315 R14 5.24730 0.00030 0.00000 0.01565 0.01565 5.26294 R15 4.58119 0.00005 0.00000 -0.01232 -0.01246 4.56872 R16 2.02884 0.00014 0.00000 0.00107 0.00157 2.03041 R17 2.03108 0.00046 0.00000 0.00101 0.00109 2.03217 R18 5.13834 -0.00034 0.00000 -0.01229 -0.01238 5.12595 R19 3.96315 -0.00170 0.00000 -0.05062 -0.05048 3.91267 R20 4.59228 -0.00042 0.00000 0.00083 0.00168 4.59396 R21 4.76548 -0.00108 0.00000 -0.02636 -0.02674 4.73874 R22 5.22522 0.00085 0.00000 0.07000 0.07002 5.29524 R23 4.56019 -0.00027 0.00000 0.01497 0.01506 4.57525 R24 4.79100 -0.00138 0.00000 -0.05647 -0.05653 4.73447 R25 2.03411 0.00012 0.00000 -0.00110 -0.00110 2.03301 R26 2.61285 0.00022 0.00000 0.00852 0.00846 2.62131 R27 2.61928 0.00103 0.00000 0.00257 0.00261 2.62189 R28 2.03379 0.00005 0.00000 -0.00160 -0.00140 2.03239 R29 2.02356 0.00041 0.00000 0.00386 0.00440 2.02796 R30 2.02461 0.00039 0.00000 0.00508 0.00526 2.02987 R31 2.03334 0.00038 0.00000 0.00001 0.00033 2.03367 A1 2.08066 -0.00005 0.00000 -0.01089 -0.01121 2.06945 A2 2.08742 -0.00015 0.00000 -0.01878 -0.01906 2.06837 A3 1.53894 -0.00025 0.00000 -0.01565 -0.01556 1.52338 A4 1.94027 -0.00025 0.00000 -0.00963 -0.01006 1.93022 A5 1.55275 -0.00034 0.00000 -0.01260 -0.01272 1.54003 A6 2.08809 0.00004 0.00000 0.02061 0.02046 2.10855 A7 1.69929 0.00000 0.00000 -0.01024 -0.00998 1.68931 A8 1.91441 -0.00014 0.00000 -0.02982 -0.03009 1.88433 A9 1.90653 -0.00029 0.00000 -0.02009 -0.02082 1.88571 A10 1.05727 0.00005 0.00000 -0.01919 -0.01959 1.03768 A11 1.00293 -0.00016 0.00000 -0.04312 -0.04354 0.95939 A12 2.10402 -0.00018 0.00000 -0.01825 -0.01823 2.08579 A13 2.07336 0.00008 0.00000 0.00192 0.00120 2.07455 A14 1.44306 0.00009 0.00000 0.01015 0.00976 1.45282 A15 1.74713 0.00012 0.00000 0.00795 0.00741 1.75454 A16 2.17726 0.00022 0.00000 0.01593 0.01543 2.19269 A17 1.99877 -0.00009 0.00000 -0.00486 -0.00526 1.99351 A18 2.27958 -0.00004 0.00000 0.00542 0.00558 2.28516 A19 1.52841 -0.00022 0.00000 -0.00807 -0.00791 1.52051 A20 1.50010 -0.00014 0.00000 0.00631 0.00655 1.50665 A21 1.40280 0.00040 0.00000 0.03715 0.03709 1.43989 A22 2.09047 0.00052 0.00000 0.03994 0.03970 2.13017 A23 0.82536 0.00021 0.00000 0.01400 0.01410 0.83946 A24 0.85029 0.00010 0.00000 0.00030 0.00002 0.85031 A25 0.74486 0.00013 0.00000 0.00814 0.00806 0.75291 A26 2.06170 0.00006 0.00000 0.01363 0.01328 2.07497 A27 2.10934 -0.00028 0.00000 -0.02835 -0.02829 2.08105 A28 1.45030 -0.00007 0.00000 -0.00189 -0.00242 1.44788 A29 2.19853 0.00024 0.00000 0.00126 0.00068 2.19921 A30 1.99324 -0.00009 0.00000 0.00360 0.00355 1.99679 A31 2.08139 0.00078 0.00000 0.03366 0.03355 2.11494 A32 1.38763 0.00057 0.00000 0.03080 0.03076 1.41840 A33 2.29056 0.00017 0.00000 -0.00682 -0.00744 2.28312 A34 1.50684 -0.00017 0.00000 -0.01226 -0.01234 1.49450 A35 1.54054 -0.00017 0.00000 -0.00298 -0.00306 1.53748 A36 0.85078 0.00028 0.00000 -0.00422 -0.00445 0.84633 A37 0.82760 0.00042 0.00000 0.00737 0.00733 0.83493 A38 0.74789 0.00021 0.00000 0.00019 0.00011 0.74800 A39 0.90847 0.00041 0.00000 0.01338 0.01328 0.92175 A40 1.00046 0.00043 0.00000 0.02061 0.02048 1.02094 A41 1.95346 -0.00026 0.00000 -0.02038 -0.01995 1.93351 A42 1.69593 -0.00014 0.00000 -0.00780 -0.00799 1.68794 A43 1.00422 0.00042 0.00000 0.01785 0.01774 1.02196 A44 0.90964 0.00049 0.00000 0.02857 0.02854 0.93818 A45 1.56349 -0.00030 0.00000 -0.02185 -0.02130 1.54218 A46 1.86422 -0.00006 0.00000 0.00200 0.00172 1.86594 A47 1.96257 -0.00033 0.00000 -0.01454 -0.01417 1.94840 A48 1.68671 0.00020 0.00000 -0.01449 -0.01487 1.67184 A49 1.57057 -0.00034 0.00000 -0.01324 -0.01239 1.55817 A50 1.85781 0.00029 0.00000 0.00125 0.00039 1.85820 A51 2.04726 0.00012 0.00000 0.01716 0.01680 2.06405 A52 2.04739 0.00010 0.00000 0.01869 0.01841 2.06580 A53 2.15684 -0.00034 0.00000 -0.04365 -0.04363 2.11321 A54 0.74432 0.00011 0.00000 0.00771 0.00764 0.75196 A55 2.19263 0.00016 0.00000 0.01991 0.01999 2.21263 A56 1.52518 -0.00012 0.00000 -0.00731 -0.00740 1.51778 A57 1.39141 0.00035 0.00000 0.04176 0.04231 1.43372 A58 1.49949 0.00001 0.00000 0.00590 0.00564 1.50513 A59 2.07883 0.00043 0.00000 0.04375 0.04419 2.12302 A60 2.06861 0.00018 0.00000 0.00702 0.00642 2.07502 A61 2.11262 -0.00031 0.00000 -0.03244 -0.03310 2.07952 A62 1.99497 -0.00009 0.00000 -0.00158 -0.00200 1.99297 A63 1.32422 -0.00025 0.00000 -0.02098 -0.02176 1.30247 A64 0.83912 0.00036 0.00000 0.00869 0.00871 0.84783 A65 0.83605 0.00041 0.00000 0.00238 0.00244 0.83849 A66 1.44308 0.00006 0.00000 0.00989 0.00966 1.45274 A67 2.26826 0.00047 0.00000 0.01848 0.01817 2.28644 A68 0.74472 0.00025 0.00000 0.00575 0.00572 0.75044 A69 2.10599 0.00056 0.00000 0.02229 0.02259 2.12857 A70 1.48302 0.00015 0.00000 0.01218 0.01184 1.49486 A71 2.18542 0.00047 0.00000 0.02091 0.02066 2.20608 A72 1.41394 0.00031 0.00000 0.01436 0.01463 1.42857 A73 1.52774 -0.00001 0.00000 0.01179 0.01152 1.53926 A74 2.10637 -0.00028 0.00000 -0.02768 -0.02815 2.07822 A75 2.05725 0.00013 0.00000 0.01404 0.01346 2.07072 A76 2.00682 -0.00030 0.00000 -0.01283 -0.01323 1.99358 D1 0.27537 0.00018 0.00000 0.01426 0.01397 0.28935 D2 2.91026 -0.00027 0.00000 -0.03367 -0.03380 2.87647 D3 -2.05173 0.00023 0.00000 0.00757 0.00745 -2.04428 D4 -1.62802 0.00034 0.00000 0.01650 0.01650 -1.61152 D5 -1.65252 0.00048 0.00000 0.02979 0.02991 -1.62261 D6 -3.11473 -0.00059 0.00000 -0.02938 -0.02997 3.13849 D7 -0.47984 -0.00104 0.00000 -0.07731 -0.07774 -0.55758 D8 0.84135 -0.00054 0.00000 -0.03606 -0.03649 0.80486 D9 1.26507 -0.00043 0.00000 -0.02713 -0.02744 1.23763 D10 1.24056 -0.00029 0.00000 -0.01384 -0.01403 1.22653 D11 2.35762 -0.00015 0.00000 -0.00998 -0.01026 2.34736 D12 -1.29068 -0.00060 0.00000 -0.05790 -0.05803 -1.34870 D13 0.03052 -0.00010 0.00000 -0.01666 -0.01678 0.01374 D14 0.45423 0.00001 0.00000 -0.00773 -0.00773 0.44650 D15 0.42973 0.00016 0.00000 0.00556 0.00568 0.43541 D16 2.02525 -0.00036 0.00000 -0.02527 -0.02491 2.00034 D17 -1.62304 -0.00080 0.00000 -0.07320 -0.07268 -1.69572 D18 -0.30185 -0.00030 0.00000 -0.03195 -0.03143 -0.33328 D19 0.12186 -0.00019 0.00000 -0.02302 -0.02238 0.09948 D20 0.09736 -0.00005 0.00000 -0.00973 -0.00897 0.08839 D21 -2.90873 0.00042 0.00000 0.04301 0.04310 -2.86562 D22 -0.30088 -0.00024 0.00000 0.02142 0.02137 -0.27951 D23 2.04694 -0.00019 0.00000 -0.00022 -0.00030 2.04664 D24 1.67055 -0.00057 0.00000 -0.01154 -0.01150 1.65905 D25 0.48234 0.00118 0.00000 0.08566 0.08590 0.56824 D26 3.09019 0.00052 0.00000 0.06406 0.06416 -3.12883 D27 -0.84517 0.00057 0.00000 0.04243 0.04249 -0.80268 D28 -1.22157 0.00019 0.00000 0.03110 0.03130 -1.19027 D29 1.64355 0.00098 0.00000 0.08337 0.08272 1.72627 D30 -2.03179 0.00032 0.00000 0.06177 0.06099 -1.97080 D31 0.31603 0.00037 0.00000 0.04013 0.03932 0.35535 D32 -0.06036 0.00000 0.00000 0.02881 0.02812 -0.03224 D33 3.14131 -0.00037 0.00000 -0.05307 -0.05321 3.08810 D34 -1.03321 -0.00068 0.00000 -0.08272 -0.08233 -1.11554 D35 -1.12349 -0.00052 0.00000 -0.04861 -0.04868 -1.17217 D36 -1.57216 -0.00061 0.00000 -0.05670 -0.05647 -1.62863 D37 -2.49032 0.00026 0.00000 0.03325 0.03333 -2.45699 D38 -1.46699 0.00023 0.00000 0.03588 0.03586 -1.43112 D39 2.12664 0.00005 0.00000 0.01093 0.01083 2.13747 D40 -2.05366 0.00044 0.00000 0.04510 0.04505 -2.00861 D41 1.60608 0.00043 0.00000 0.05580 0.05586 1.66193 D42 2.62941 0.00040 0.00000 0.05844 0.05839 2.68780 D43 -0.06015 0.00022 0.00000 0.03349 0.03336 -0.02679 D44 2.04274 0.00061 0.00000 0.06766 0.06757 2.11031 D45 2.48264 0.00039 0.00000 0.05714 0.05711 2.53974 D46 -2.77721 0.00035 0.00000 0.05978 0.05964 -2.71758 D47 0.81641 0.00017 0.00000 0.03483 0.03461 0.85102 D48 2.91930 0.00056 0.00000 0.06900 0.06882 2.98812 D49 -0.43171 0.00016 0.00000 0.02367 0.02363 -0.40807 D50 -0.90275 0.00031 0.00000 0.03496 0.03503 -0.86772 D51 -2.21210 0.00030 0.00000 0.02467 0.02465 -2.18745 D52 -0.06009 0.00022 0.00000 0.03340 0.03330 -0.02678 D53 -2.60288 0.00034 0.00000 0.03698 0.03720 -2.56568 D54 -3.07393 0.00050 0.00000 0.04827 0.04860 -3.02533 D55 1.89990 0.00048 0.00000 0.03797 0.03822 1.93813 D56 -2.23126 0.00041 0.00000 0.04670 0.04687 -2.18439 D57 -3.12366 0.00028 0.00000 0.03753 0.03734 -3.08632 D58 2.68849 0.00043 0.00000 0.04882 0.04873 2.73722 D59 1.37913 0.00041 0.00000 0.03852 0.03836 1.41749 D60 -2.75203 0.00034 0.00000 0.04725 0.04701 -2.70502 D61 -2.10086 0.00031 0.00000 0.04256 0.04218 -2.05868 D62 -2.57190 0.00046 0.00000 0.05385 0.05358 -2.51832 D63 2.40193 0.00045 0.00000 0.04356 0.04320 2.44513 D64 -1.72924 0.00037 0.00000 0.05229 0.05185 -1.67738 D65 0.91589 -0.00014 0.00000 -0.02397 -0.02407 0.89181 D66 0.43038 -0.00024 0.00000 -0.02179 -0.02198 0.40840 D67 0.89735 -0.00035 0.00000 -0.02728 -0.02745 0.86991 D68 2.19249 -0.00023 0.00000 -0.03421 -0.03414 2.15835 D69 0.04209 -0.00034 0.00000 -0.03985 -0.03955 0.00254 D70 2.62100 -0.00061 0.00000 -0.06697 -0.06717 2.55382 D71 3.08797 -0.00073 0.00000 -0.07246 -0.07264 3.01533 D72 -1.90008 -0.00061 0.00000 -0.07939 -0.07933 -1.97941 D73 2.23271 -0.00072 0.00000 -0.08503 -0.08474 2.14797 D74 2.13020 -0.00035 0.00000 -0.03016 -0.03026 2.09993 D75 2.59717 -0.00047 0.00000 -0.03565 -0.03573 2.56144 D76 -2.39088 -0.00035 0.00000 -0.04258 -0.04242 -2.43330 D77 1.74191 -0.00046 0.00000 -0.04822 -0.04783 1.69408 D78 -3.12714 -0.00041 0.00000 -0.03105 -0.03123 3.12481 D79 -2.66017 -0.00052 0.00000 -0.03655 -0.03670 -2.69686 D80 -1.36503 -0.00040 0.00000 -0.04348 -0.04339 -1.40842 D81 2.76776 -0.00051 0.00000 -0.04912 -0.04880 2.71896 D82 -1.99276 -0.00019 0.00000 -0.01503 -0.01461 -2.00736 D83 -0.92594 0.00033 0.00000 0.00130 0.00131 -0.92463 D84 0.39827 0.00024 0.00000 0.02912 0.02937 0.42764 D85 2.30075 0.00037 0.00000 0.04130 0.04125 2.34200 D86 -1.34860 -0.00012 0.00000 -0.01843 -0.01789 -1.36649 D87 0.03577 0.00027 0.00000 0.04033 0.04109 0.07686 D88 1.93825 0.00039 0.00000 0.05252 0.05298 1.99122 D89 -1.71110 -0.00010 0.00000 -0.00722 -0.00616 -1.71726 D90 -1.68769 0.00046 0.00000 0.04886 0.04930 -1.63839 D91 0.21479 0.00058 0.00000 0.06104 0.06118 0.27597 D92 2.84862 0.00009 0.00000 0.00131 0.00205 2.85067 D93 1.17833 -0.00003 0.00000 0.01922 0.01941 1.19775 D94 3.08082 0.00009 0.00000 0.03141 0.03129 3.11211 D95 -0.56853 -0.00040 0.00000 -0.02833 -0.02784 -0.59638 D96 0.03041 -0.00010 0.00000 -0.01653 -0.01669 0.01372 D97 -0.37751 -0.00024 0.00000 -0.00163 -0.00140 -0.37891 D98 1.39109 0.00032 0.00000 0.01135 0.01074 1.40182 D99 -2.26737 -0.00073 0.00000 -0.04821 -0.04850 -2.31587 D100 0.39281 -0.00012 0.00000 -0.02048 -0.02085 0.37196 D101 -0.01511 -0.00027 0.00000 -0.00558 -0.00556 -0.02067 D102 1.75349 0.00030 0.00000 0.00741 0.00657 1.76006 D103 -1.90497 -0.00075 0.00000 -0.05215 -0.05266 -1.95763 D104 2.11154 -0.00047 0.00000 -0.03817 -0.03828 2.07326 D105 1.70362 -0.00061 0.00000 -0.02327 -0.02299 1.68064 D106 -2.81096 -0.00005 0.00000 -0.01029 -0.01086 -2.82182 D107 -0.18624 -0.00109 0.00000 -0.06985 -0.07009 -0.25633 D108 -0.75446 0.00002 0.00000 -0.00831 -0.00811 -0.76258 D109 -1.16239 -0.00012 0.00000 0.00659 0.00718 -1.15521 D110 0.60621 0.00044 0.00000 0.01957 0.01931 0.62552 D111 -3.05224 -0.00060 0.00000 -0.03999 -0.03993 -3.09217 D112 -0.84803 -0.00015 0.00000 -0.00571 -0.00578 -0.85382 D113 -0.55222 -0.00001 0.00000 0.01258 0.01279 -0.53943 D114 1.34377 0.00019 0.00000 0.03664 0.03563 1.37940 D115 -2.28570 -0.00021 0.00000 -0.01792 -0.01801 -2.30371 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.121946 0.001800 NO RMS Displacement 0.020579 0.001200 NO Predicted change in Energy=-1.778843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237794 -2.126861 -0.304433 2 1 0 0.004888 -1.077584 -0.345173 3 6 0 1.550440 -2.522539 -0.504965 4 1 0 2.340108 -1.796388 -0.428785 5 1 0 1.839763 -3.518828 -0.227311 6 6 0 -0.800681 -3.038872 -0.399635 7 1 0 -0.625012 -4.057840 -0.107606 8 1 0 -1.810976 -2.701829 -0.250835 9 6 0 0.505061 -3.784826 -2.657168 10 1 0 0.753907 -4.831388 -2.644012 11 6 0 1.534570 -2.863323 -2.534314 12 1 0 2.547091 -3.191912 -2.687665 13 1 0 1.357253 -1.841596 -2.810507 14 6 0 -0.814525 -3.418291 -2.435022 15 1 0 -1.140970 -2.438572 -2.730667 16 1 0 -1.577345 -4.174956 -2.495900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075587 0.000000 3 C 1.385573 2.121829 0.000000 4 H 2.131760 2.444774 1.075487 0.000000 5 H 2.123635 3.056196 1.073961 1.804921 0.000000 6 C 1.385372 2.120980 2.409453 3.377746 2.689238 7 H 2.124113 3.055346 2.692144 3.742894 2.525863 8 H 2.128596 2.438122 3.375774 4.252410 3.741115 9 C 2.890612 3.595087 2.705210 3.505277 2.785029 10 H 3.613097 4.465057 3.246655 4.078540 2.956745 11 C 2.682606 3.212652 2.057825 2.494092 2.417663 12 H 3.485252 4.052215 2.491094 2.663244 2.580800 13 H 2.759524 2.913842 2.411747 2.576945 3.117503 14 C 2.704547 3.243118 3.181281 4.075201 3.453888 15 H 2.807982 2.975880 3.493492 4.222435 4.039618 16 H 3.505988 4.089352 4.059229 5.027622 4.153749 6 7 8 9 10 6 C 0.000000 7 H 1.074447 0.000000 8 H 1.075377 1.807150 0.000000 9 C 2.712538 2.802118 3.511032 0.000000 10 H 3.266051 2.988838 4.103772 1.075821 0.000000 11 C 3.168765 3.461153 4.053769 1.387137 2.120082 12 H 4.057841 4.179566 5.017078 2.126584 2.430081 13 H 3.449993 4.018307 4.162884 2.127413 3.054604 14 C 2.070495 2.421116 2.505375 1.387445 2.121438 15 H 2.431021 3.125490 2.582204 2.127726 3.053463 16 H 2.507633 2.573830 2.695367 2.124764 2.426433 11 12 13 14 15 11 C 0.000000 12 H 1.075493 0.000000 13 H 1.073150 1.803928 0.000000 14 C 2.415801 3.378688 2.709904 0.000000 15 H 2.716152 3.764460 2.569801 1.074161 0.000000 16 H 3.377258 4.244304 3.762368 1.076170 1.805704 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 1.410228 -0.052937 0.290564 2 1 0 1.812072 -0.062745 1.288218 3 6 0 1.048807 1.163239 -0.266308 4 1 0 1.411295 2.075574 0.172919 5 1 0 0.883817 1.219607 -1.326023 6 6 0 0.955911 -1.244375 -0.251034 7 1 0 0.795821 -1.304683 -1.311775 8 1 0 1.242559 -2.173337 0.208638 9 6 0 -1.421676 0.061086 -0.277730 10 1 0 -1.847652 0.089245 -1.265223 11 6 0 -0.938168 1.243462 0.262969 12 1 0 -1.225464 2.176690 -0.187843 13 1 0 -0.762511 1.301436 1.320056 14 6 0 -1.052643 -1.169566 0.246020 15 1 0 -0.910492 -1.264065 1.306532 16 1 0 -1.414200 -2.063181 -0.232383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907592 3.9367308 2.4364156 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 230.7765110218 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) = -231.618794875 A.U. after 12 cycles Convg = 0.8676D-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 -0.001390973 0.000154576 0.004917328 2 1 0.000075191 -0.000023991 -0.001200429 3 6 0.000609466 -0.001567249 -0.005178083 4 1 -0.000108356 0.000080274 -0.000674300 5 1 0.000374617 0.000294583 0.000218101 6 6 0.000400112 -0.000789892 -0.003418502 7 1 -0.000645886 0.000440021 -0.000243203 8 1 -0.000224590 -0.000417923 -0.000729630 9 6 -0.001259808 -0.000319672 -0.000926896 10 1 0.000021575 0.000083989 0.002104602 11 6 0.001257257 0.000494492 0.002569448 12 1 0.000374840 0.000483460 -0.000051934 13 1 0.000140523 0.000476964 -0.000110105 14 6 0.001013561 -0.000417254 0.000598991 15 1 -0.000146630 0.000160730 0.001757108 16 1 -0.000490896 0.000866893 0.000367506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178083 RMS 0.001397489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001120713 RMS 0.000247221 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 --- -0.01193 0.00793 0.01193 0.02226 0.02879 Eigenvalues --- 0.03228 0.03351 0.03667 0.03981 0.04161 Eigenvalues --- 0.04190 0.04362 0.04511 0.04858 0.05087 Eigenvalues --- 0.05315 0.05696 0.05959 0.06169 0.06202 Eigenvalues --- 0.07145 0.07365 0.07907 0.09689 0.10085 Eigenvalues --- 0.10487 0.11357 0.13540 0.23690 0.25261 Eigenvalues --- 0.25761 0.27344 0.27921 0.28083 0.29003 Eigenvalues --- 0.29125 0.32415 0.32866 0.33478 0.34545 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R11 R24 1 0.32007 0.26342 -0.23228 -0.20972 0.20441 R23 R13 D22 R18 R5 1 0.18394 -0.16992 0.16448 0.14832 0.13743 RFO step: Lambda0=7.248354203D-06 Lambda=-4.71511849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00737026 RMS(Int)= 0.00008914 Iteration 2 RMS(Cart)= 0.00006308 RMS(Int)= 0.00004828 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 0.00001 0.00000 0.00056 0.00056 2.03313 R2 2.61835 0.00112 0.00000 0.00276 0.00271 2.62106 R3 2.61797 0.00033 0.00000 0.00433 0.00431 2.62229 R4 5.21474 0.00059 0.00000 -0.00065 -0.00069 5.21406 R5 5.11085 -0.00003 0.00000 -0.02579 -0.02588 5.08497 R6 5.30632 -0.00024 0.00000 -0.01447 -0.01446 5.29186 R7 2.03238 0.00033 0.00000 0.00027 0.00025 2.03262 R8 2.02949 0.00006 0.00000 0.00017 0.00023 2.02972 R9 5.11211 -0.00039 0.00000 -0.02078 -0.02077 5.09133 R10 3.88873 -0.00084 0.00000 -0.03395 -0.03397 3.85476 R11 4.70749 -0.00048 0.00000 -0.02669 -0.02673 4.68076 R12 4.55754 -0.00037 0.00000 -0.01259 -0.01250 4.54504 R13 4.71315 -0.00080 0.00000 -0.03506 -0.03503 4.67812 R14 5.26294 -0.00001 0.00000 0.00616 0.00616 5.26910 R15 4.56872 -0.00039 0.00000 -0.01191 -0.01194 4.55678 R16 2.03041 -0.00020 0.00000 -0.00078 -0.00070 2.02971 R17 2.03217 0.00018 0.00000 0.00038 0.00035 2.03252 R18 5.12595 -0.00033 0.00000 -0.02317 -0.02319 5.10277 R19 3.91267 -0.00049 0.00000 -0.04658 -0.04655 3.86611 R20 4.59396 -0.00073 0.00000 -0.02669 -0.02658 4.56738 R21 4.73874 -0.00061 0.00000 -0.03688 -0.03691 4.70183 R22 5.29524 -0.00011 0.00000 0.00923 0.00920 5.30443 R23 4.57525 -0.00042 0.00000 -0.01698 -0.01703 4.55822 R24 4.73447 -0.00050 0.00000 -0.04266 -0.04260 4.69188 R25 2.03301 -0.00005 0.00000 -0.00060 -0.00060 2.03241 R26 2.62131 0.00093 0.00000 0.00275 0.00277 2.62407 R27 2.62189 -0.00003 0.00000 0.00393 0.00394 2.62583 R28 2.03239 0.00038 0.00000 -0.00006 -0.00004 2.03234 R29 2.02796 0.00029 0.00000 0.00161 0.00164 2.02960 R30 2.02987 0.00010 0.00000 0.00059 0.00058 2.03045 R31 2.03367 0.00004 0.00000 -0.00072 -0.00070 2.03297 A1 2.06945 -0.00007 0.00000 -0.00728 -0.00737 2.06208 A2 2.06837 0.00010 0.00000 -0.00619 -0.00632 2.06205 A3 1.52338 -0.00016 0.00000 -0.00885 -0.00892 1.51445 A4 1.93022 -0.00004 0.00000 -0.00851 -0.00860 1.92161 A5 1.54003 -0.00008 0.00000 -0.00982 -0.00990 1.53013 A6 2.10855 -0.00017 0.00000 0.00571 0.00553 2.11407 A7 1.68931 -0.00023 0.00000 -0.00286 -0.00284 1.68648 A8 1.88433 -0.00014 0.00000 -0.00955 -0.00957 1.87475 A9 1.88571 0.00001 0.00000 -0.01220 -0.01222 1.87349 A10 1.03768 0.00017 0.00000 -0.00356 -0.00357 1.03410 A11 0.95939 0.00027 0.00000 -0.00949 -0.00951 0.94987 A12 2.08579 -0.00003 0.00000 -0.00623 -0.00620 2.07959 A13 2.07455 0.00000 0.00000 0.00265 0.00254 2.07709 A14 1.45282 0.00000 0.00000 0.00339 0.00333 1.45615 A15 1.75454 0.00023 0.00000 0.00648 0.00643 1.76097 A16 2.19269 0.00036 0.00000 0.00896 0.00893 2.20161 A17 1.99351 -0.00012 0.00000 -0.00400 -0.00402 1.98949 A18 2.28516 0.00012 0.00000 -0.00024 -0.00023 2.28493 A19 1.52051 -0.00023 0.00000 -0.00368 -0.00366 1.51685 A20 1.50665 -0.00018 0.00000 -0.00383 -0.00380 1.50285 A21 1.43989 0.00010 0.00000 0.00788 0.00783 1.44772 A22 2.13017 0.00029 0.00000 0.01180 0.01177 2.14193 A23 0.83946 0.00039 0.00000 0.00602 0.00604 0.84550 A24 0.85031 0.00027 0.00000 0.00168 0.00166 0.85197 A25 0.75291 0.00018 0.00000 0.00275 0.00275 0.75567 A26 2.07497 0.00019 0.00000 0.00325 0.00310 2.07808 A27 2.08105 -0.00002 0.00000 -0.00817 -0.00814 2.07291 A28 1.44788 0.00010 0.00000 0.00402 0.00396 1.45184 A29 2.19921 0.00017 0.00000 0.00934 0.00929 2.20850 A30 1.99679 -0.00020 0.00000 -0.00555 -0.00564 1.99115 A31 2.11494 0.00015 0.00000 0.01665 0.01662 2.13155 A32 1.41840 0.00001 0.00000 0.01204 0.01198 1.43038 A33 2.28312 -0.00007 0.00000 0.00199 0.00199 2.28510 A34 1.49450 -0.00023 0.00000 -0.00302 -0.00301 1.49149 A35 1.53748 -0.00020 0.00000 -0.00286 -0.00286 1.53462 A36 0.84633 0.00017 0.00000 0.00357 0.00356 0.84988 A37 0.83493 0.00012 0.00000 0.00699 0.00701 0.84194 A38 0.74800 0.00006 0.00000 0.00327 0.00327 0.75127 A39 0.92175 0.00030 0.00000 0.00722 0.00719 0.92894 A40 1.02094 0.00030 0.00000 0.00995 0.00992 1.03086 A41 1.93351 -0.00028 0.00000 -0.00875 -0.00871 1.92480 A42 1.68794 0.00019 0.00000 -0.00519 -0.00521 1.68274 A43 1.02196 0.00030 0.00000 0.01001 0.00998 1.03195 A44 0.93818 0.00035 0.00000 0.01405 0.01404 0.95222 A45 1.54218 -0.00031 0.00000 -0.00943 -0.00932 1.53286 A46 1.86594 0.00022 0.00000 -0.00047 -0.00053 1.86541 A47 1.94840 -0.00029 0.00000 -0.01004 -0.00999 1.93840 A48 1.67184 0.00019 0.00000 -0.00062 -0.00066 1.67117 A49 1.55817 -0.00027 0.00000 -0.01016 -0.01006 1.54811 A50 1.85820 0.00018 0.00000 0.00333 0.00326 1.86146 A51 2.06405 -0.00015 0.00000 0.00308 0.00303 2.06708 A52 2.06580 -0.00008 0.00000 0.00328 0.00314 2.06894 A53 2.11321 0.00016 0.00000 -0.01162 -0.01162 2.10159 A54 0.75196 0.00015 0.00000 0.00326 0.00326 0.75522 A55 2.21263 0.00002 0.00000 0.00718 0.00717 2.21980 A56 1.51778 -0.00008 0.00000 0.00042 0.00039 1.51817 A57 1.43372 0.00005 0.00000 0.00662 0.00666 1.44037 A58 1.50513 0.00000 0.00000 0.00099 0.00094 1.50607 A59 2.12302 0.00018 0.00000 0.01043 0.01048 2.13351 A60 2.07502 0.00023 0.00000 0.00486 0.00479 2.07981 A61 2.07952 -0.00016 0.00000 -0.00959 -0.00964 2.06988 A62 1.99297 -0.00008 0.00000 -0.00402 -0.00405 1.98892 A63 1.30247 -0.00005 0.00000 -0.00708 -0.00714 1.29533 A64 0.84783 0.00011 0.00000 0.00582 0.00584 0.85367 A65 0.83849 0.00014 0.00000 0.00474 0.00477 0.84326 A66 1.45274 0.00004 0.00000 0.00501 0.00498 1.45772 A67 2.28644 -0.00004 0.00000 0.00709 0.00704 2.29348 A68 0.75044 0.00002 0.00000 0.00380 0.00379 0.75423 A69 2.12857 -0.00024 0.00000 0.00915 0.00917 2.13775 A70 1.49486 -0.00011 0.00000 0.00284 0.00277 1.49763 A71 2.20608 0.00016 0.00000 0.01153 0.01152 2.21760 A72 1.42857 -0.00031 0.00000 0.00452 0.00454 1.43311 A73 1.53926 -0.00023 0.00000 0.00016 0.00010 1.53935 A74 2.07822 0.00028 0.00000 -0.00718 -0.00724 2.07098 A75 2.07072 0.00015 0.00000 0.00450 0.00440 2.07512 A76 1.99358 -0.00029 0.00000 -0.00841 -0.00845 1.98513 D1 0.28935 0.00032 0.00000 0.00839 0.00834 0.29769 D2 2.87647 -0.00001 0.00000 -0.00770 -0.00774 2.86873 D3 -2.04428 0.00018 0.00000 0.00876 0.00873 -2.03555 D4 -1.61152 0.00035 0.00000 0.00981 0.00980 -1.60172 D5 -1.62261 0.00038 0.00000 0.01223 0.01222 -1.61039 D6 3.13849 -0.00021 0.00000 -0.02275 -0.02281 3.11568 D7 -0.55758 -0.00054 0.00000 -0.03884 -0.03889 -0.59647 D8 0.80486 -0.00035 0.00000 -0.02239 -0.02243 0.78244 D9 1.23763 -0.00018 0.00000 -0.02133 -0.02136 1.21627 D10 1.22653 -0.00015 0.00000 -0.01892 -0.01893 1.20760 D11 2.34736 0.00008 0.00000 -0.00697 -0.00701 2.34036 D12 -1.34870 -0.00026 0.00000 -0.02306 -0.02309 -1.37179 D13 0.01374 -0.00006 0.00000 -0.00661 -0.00662 0.00712 D14 0.44650 0.00011 0.00000 -0.00555 -0.00555 0.44095 D15 0.43541 0.00014 0.00000 -0.00313 -0.00313 0.43228 D16 2.00034 0.00011 0.00000 -0.01211 -0.01206 1.98828 D17 -1.69572 -0.00023 0.00000 -0.02819 -0.02814 -1.72387 D18 -0.33328 -0.00003 0.00000 -0.01174 -0.01168 -0.34496 D19 0.09948 0.00014 0.00000 -0.01068 -0.01060 0.08888 D20 0.08839 0.00017 0.00000 -0.00827 -0.00818 0.08020 D21 -2.86562 -0.00003 0.00000 0.01064 0.01070 -2.85492 D22 -0.27951 -0.00016 0.00000 -0.01148 -0.01141 -0.29092 D23 2.04664 -0.00019 0.00000 -0.00939 -0.00936 2.03728 D24 1.65905 -0.00032 0.00000 -0.01573 -0.01576 1.64329 D25 0.56824 0.00053 0.00000 0.04195 0.04203 0.61027 D26 -3.12883 0.00040 0.00000 0.01983 0.01992 -3.10891 D27 -0.80268 0.00037 0.00000 0.02192 0.02197 -0.78071 D28 -1.19027 0.00023 0.00000 0.01558 0.01557 -1.17470 D29 1.72627 0.00012 0.00000 0.03090 0.03086 1.75713 D30 -1.97080 -0.00001 0.00000 0.00878 0.00875 -1.96205 D31 0.35535 -0.00004 0.00000 0.01087 0.01079 0.36614 D32 -0.03224 -0.00018 0.00000 0.00452 0.00440 -0.02784 D33 3.08810 -0.00007 0.00000 -0.01074 -0.01075 3.07735 D34 -1.11554 -0.00001 0.00000 -0.02192 -0.02184 -1.13738 D35 -1.17217 -0.00007 0.00000 -0.01381 -0.01385 -1.18602 D36 -1.62863 -0.00007 0.00000 -0.01611 -0.01613 -1.64475 D37 -2.45699 -0.00001 0.00000 0.00714 0.00714 -2.44984 D38 -1.43112 -0.00010 0.00000 0.00726 0.00724 -1.42389 D39 2.13747 -0.00011 0.00000 -0.00016 -0.00020 2.13727 D40 -2.00861 0.00012 0.00000 0.01379 0.01377 -1.99484 D41 1.66193 0.00021 0.00000 0.02035 0.02034 1.68227 D42 2.68780 0.00012 0.00000 0.02046 0.02043 2.70823 D43 -0.02679 0.00012 0.00000 0.01304 0.01300 -0.01380 D44 2.11031 0.00034 0.00000 0.02699 0.02696 2.13727 D45 2.53974 0.00007 0.00000 0.01441 0.01442 2.55416 D46 -2.71758 -0.00002 0.00000 0.01452 0.01451 -2.70307 D47 0.85102 -0.00003 0.00000 0.00710 0.00707 0.85809 D48 2.98812 0.00020 0.00000 0.02105 0.02104 3.00916 D49 -0.40807 0.00011 0.00000 0.01048 0.01049 -0.39759 D50 -0.86772 0.00025 0.00000 0.01426 0.01427 -0.85345 D51 -2.18745 0.00022 0.00000 0.01556 0.01556 -2.17189 D52 -0.02678 0.00011 0.00000 0.01306 0.01301 -0.01378 D53 -2.56568 0.00010 0.00000 0.01600 0.01602 -2.54966 D54 -3.02533 0.00023 0.00000 0.01977 0.01980 -3.00553 D55 1.93813 0.00020 0.00000 0.02108 0.02110 1.95922 D56 -2.18439 0.00009 0.00000 0.01858 0.01854 -2.16585 D57 -3.08632 0.00003 0.00000 0.00844 0.00845 -3.07787 D58 2.73722 0.00016 0.00000 0.01222 0.01223 2.74945 D59 1.41749 0.00013 0.00000 0.01353 0.01352 1.43101 D60 -2.70502 0.00003 0.00000 0.01103 0.01097 -2.69406 D61 -2.05868 -0.00004 0.00000 0.00859 0.00859 -2.05008 D62 -2.51832 0.00009 0.00000 0.01237 0.01237 -2.50595 D63 2.44513 0.00006 0.00000 0.01367 0.01367 2.45880 D64 -1.67738 -0.00005 0.00000 0.01117 0.01111 -1.66627 D65 0.89181 0.00006 0.00000 0.00032 0.00028 0.89210 D66 0.40840 0.00001 0.00000 -0.01079 -0.01079 0.39760 D67 0.86991 -0.00006 0.00000 -0.01417 -0.01416 0.85574 D68 2.15835 -0.00008 0.00000 -0.01308 -0.01310 2.14524 D69 0.00254 0.00011 0.00000 -0.01241 -0.01240 -0.00986 D70 2.55382 0.00005 0.00000 -0.01746 -0.01749 2.53634 D71 3.01533 -0.00002 0.00000 -0.02084 -0.02086 2.99448 D72 -1.97941 -0.00004 0.00000 -0.01976 -0.01980 -1.99921 D73 2.14797 0.00015 0.00000 -0.01909 -0.01910 2.12888 D74 2.09993 0.00002 0.00000 -0.01133 -0.01132 2.08862 D75 2.56144 -0.00005 0.00000 -0.01470 -0.01469 2.54676 D76 -2.43330 -0.00006 0.00000 -0.01362 -0.01363 -2.44693 D77 1.69408 0.00012 0.00000 -0.01295 -0.01292 1.68116 D78 3.12481 -0.00004 0.00000 -0.01189 -0.01188 3.11293 D79 -2.69686 -0.00011 0.00000 -0.01527 -0.01525 -2.71212 D80 -1.40842 -0.00012 0.00000 -0.01418 -0.01419 -1.42261 D81 2.71896 0.00006 0.00000 -0.01351 -0.01349 2.70547 D82 -2.00736 0.00012 0.00000 -0.00563 -0.00558 -2.01294 D83 -0.92463 -0.00006 0.00000 0.00391 0.00393 -0.92069 D84 0.42764 -0.00003 0.00000 0.00253 0.00251 0.43015 D85 2.34200 0.00010 0.00000 0.01410 0.01412 2.35612 D86 -1.36649 0.00004 0.00000 -0.00383 -0.00380 -1.37028 D87 0.07686 -0.00001 0.00000 0.00476 0.00479 0.08165 D88 1.99122 0.00011 0.00000 0.01633 0.01640 2.00762 D89 -1.71726 0.00005 0.00000 -0.00161 -0.00152 -1.71878 D90 -1.63839 0.00026 0.00000 0.01380 0.01378 -1.62461 D91 0.27597 0.00038 0.00000 0.02536 0.02539 0.30136 D92 2.85067 0.00032 0.00000 0.00743 0.00747 2.85814 D93 1.19775 -0.00006 0.00000 -0.00504 -0.00506 1.19268 D94 3.11211 0.00006 0.00000 0.00653 0.00654 3.11865 D95 -0.59638 0.00000 0.00000 -0.01141 -0.01137 -0.60775 D96 0.01372 -0.00005 0.00000 -0.00661 -0.00662 0.00710 D97 -0.37891 -0.00015 0.00000 -0.00514 -0.00512 -0.38403 D98 1.40182 -0.00023 0.00000 0.00346 0.00341 1.40523 D99 -2.31587 -0.00008 0.00000 -0.01988 -0.01990 -2.33578 D100 0.37196 -0.00002 0.00000 -0.00901 -0.00906 0.36290 D101 -0.02067 -0.00012 0.00000 -0.00754 -0.00756 -0.02823 D102 1.76006 -0.00020 0.00000 0.00106 0.00097 1.76102 D103 -1.95763 -0.00005 0.00000 -0.02228 -0.02235 -1.97998 D104 2.07326 -0.00030 0.00000 -0.01933 -0.01936 2.05391 D105 1.68064 -0.00039 0.00000 -0.01786 -0.01785 1.66278 D106 -2.82182 -0.00048 0.00000 -0.00926 -0.00933 -2.83115 D107 -0.25633 -0.00033 0.00000 -0.03260 -0.03264 -0.28897 D108 -0.76258 0.00003 0.00000 -0.00044 -0.00047 -0.76305 D109 -1.15521 -0.00007 0.00000 0.00103 0.00103 -1.15417 D110 0.62552 -0.00016 0.00000 0.00963 0.00956 0.63508 D111 -3.09217 0.00000 0.00000 -0.01371 -0.01375 -3.10592 D112 -0.85382 -0.00029 0.00000 -0.00249 -0.00251 -0.85633 D113 -0.53943 -0.00020 0.00000 -0.00238 -0.00243 -0.54187 D114 1.37940 -0.00028 0.00000 0.00741 0.00733 1.38673 D115 -2.30371 -0.00023 0.00000 -0.00683 -0.00681 -2.31052 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.035757 0.001800 NO RMS Displacement 0.007366 0.001200 NO Predicted change in Energy=-2.420551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239755 -2.138458 -0.299985 2 1 0 0.006315 -1.089221 -0.346163 3 6 0 1.553986 -2.526449 -0.514579 4 1 0 2.335638 -1.790938 -0.443908 5 1 0 1.858302 -3.515963 -0.228381 6 6 0 -0.803531 -3.046674 -0.410812 7 1 0 -0.643934 -4.064355 -0.106675 8 1 0 -1.810756 -2.698191 -0.266281 9 6 0 0.506986 -3.788988 -2.652007 10 1 0 0.755600 -4.835035 -2.625858 11 6 0 1.533315 -2.862106 -2.526517 12 1 0 2.548354 -3.179114 -2.687259 13 1 0 1.344134 -1.843951 -2.811275 14 6 0 -0.811315 -3.413992 -2.423411 15 1 0 -1.127789 -2.432756 -2.725899 16 1 0 -1.583694 -4.159414 -2.494988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.387007 2.118791 0.000000 4 H 2.129368 2.434688 1.075617 0.000000 5 H 2.126579 3.054964 1.074083 1.802780 0.000000 6 C 1.387654 2.119352 2.416461 3.381176 2.709034 7 H 2.127758 3.054768 2.713373 3.762978 2.564514 8 H 2.125802 2.428356 3.378259 4.248205 3.759279 9 C 2.885770 3.585573 2.694218 3.494550 2.788290 10 H 3.598237 4.448546 3.228697 4.064967 2.950220 11 C 2.674772 3.198248 2.039849 2.475557 2.411342 12 H 3.480182 4.038607 2.476950 2.646678 2.575989 13 H 2.759159 2.904505 2.405130 2.567161 3.119508 14 C 2.690850 3.223048 3.166389 4.056606 3.457659 15 H 2.800330 2.958787 3.477158 4.196992 4.040751 16 H 3.496751 4.070831 4.053841 5.017746 4.171195 6 7 8 9 10 6 C 0.000000 7 H 1.074079 0.000000 8 H 1.075562 1.803706 0.000000 9 C 2.700267 2.806985 3.500494 0.000000 10 H 3.245852 2.983107 4.088996 1.075502 0.000000 11 C 3.157708 3.470080 4.039597 1.388601 2.123007 12 H 4.053997 4.199259 5.009418 2.130815 2.441273 13 H 3.438201 4.024608 4.142469 2.123524 3.054068 14 C 2.045859 2.412106 2.482834 1.389531 2.124987 15 H 2.416955 3.123551 2.566441 2.125397 3.054194 16 H 2.488099 2.568312 2.674671 2.129040 2.438419 11 12 13 14 15 11 C 0.000000 12 H 1.075470 0.000000 13 H 1.074018 1.802272 0.000000 14 C 2.410913 3.378189 2.694703 0.000000 15 H 2.702881 3.751342 2.542515 1.074466 0.000000 16 H 3.376351 4.251092 3.746142 1.075801 1.800699 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 1.409860 -0.044195 0.281142 2 1 0 1.806483 -0.051162 1.281226 3 6 0 1.030680 1.173558 -0.263917 4 1 0 1.385791 2.082978 0.187530 5 1 0 0.875968 1.243952 -1.324465 6 6 0 0.951304 -1.241557 -0.249553 7 1 0 0.803807 -1.319509 -1.310596 8 1 0 1.244939 -2.162755 0.221622 9 6 0 -1.418845 0.051810 -0.281780 10 1 0 -1.832642 0.075746 -1.274204 11 6 0 -0.938914 1.235392 0.263207 12 1 0 -1.234406 2.171950 -0.175177 13 1 0 -0.773063 1.283125 1.323268 14 6 0 -1.032232 -1.173659 0.246948 15 1 0 -0.895558 -1.256399 1.309469 16 1 0 -1.392436 -2.076017 -0.214951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880751 3.9800755 2.4511914 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 231.1730077677 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) = -231.619104041 A.U. after 11 cycles Convg = 0.8866D-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 -0.000786801 0.001062954 0.002717823 2 1 -0.000017502 -0.000017890 -0.000811343 3 6 -0.000246397 -0.001068230 -0.002536060 4 1 0.000021265 0.000101918 -0.000272125 5 1 0.000055907 -0.000082663 -0.000400185 6 6 0.000569267 -0.000133088 -0.002166389 7 1 0.000004463 -0.000128836 -0.000637793 8 1 -0.000376642 -0.000454114 -0.000353194 9 6 -0.000668582 0.000664879 0.000101440 10 1 -0.000032253 -0.000056729 0.001372097 11 6 0.000146391 -0.000046769 0.000295965 12 1 0.000322612 -0.000078239 0.000272600 13 1 0.000529711 0.000298410 0.000433255 14 6 0.000795610 -0.000332021 -0.000445002 15 1 -0.000072040 0.000312510 0.001696235 16 1 -0.000245009 -0.000042093 0.000732675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717823 RMS 0.000813600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000615810 RMS 0.000162291 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 --- -0.01184 0.00697 0.01205 0.02230 0.02871 Eigenvalues --- 0.03168 0.03360 0.03642 0.03954 0.04118 Eigenvalues --- 0.04176 0.04365 0.04504 0.04860 0.05100 Eigenvalues --- 0.05332 0.05642 0.05990 0.06165 0.06210 Eigenvalues --- 0.07167 0.07349 0.07879 0.09638 0.10116 Eigenvalues --- 0.10474 0.11339 0.13576 0.23516 0.25272 Eigenvalues --- 0.25658 0.27267 0.27837 0.28027 0.28959 Eigenvalues --- 0.29015 0.32410 0.32775 0.33394 0.34513 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R21 R10 R11 R24 1 0.32202 0.26691 -0.22967 -0.20739 0.20660 R23 R13 D22 R18 R5 1 0.18841 -0.16669 0.16430 0.15129 0.13788 RFO step: Lambda0=2.820222310D-07 Lambda=-1.69767693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421103 RMS(Int)= 0.00002017 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00002 0.00000 0.00028 0.00028 2.03341 R2 2.62106 0.00054 0.00000 0.00279 0.00280 2.62386 R3 2.62229 0.00023 0.00000 0.00110 0.00110 2.62339 R4 5.21406 0.00034 0.00000 -0.00116 -0.00117 5.21289 R5 5.08497 0.00005 0.00000 -0.01023 -0.01024 5.07473 R6 5.29186 -0.00027 0.00000 -0.01956 -0.01956 5.27229 R7 2.03262 0.00023 0.00000 0.00023 0.00022 2.03284 R8 2.02972 0.00008 0.00000 -0.00007 -0.00005 2.02967 R9 5.09133 -0.00036 0.00000 -0.02121 -0.02122 5.07011 R10 3.85476 -0.00037 0.00000 -0.02461 -0.02461 3.83015 R11 4.68076 -0.00018 0.00000 -0.02092 -0.02091 4.65985 R12 4.54504 -0.00028 0.00000 -0.01601 -0.01600 4.52903 R13 4.67812 -0.00034 0.00000 -0.02559 -0.02558 4.65254 R14 5.26910 -0.00029 0.00000 -0.01260 -0.01261 5.25649 R15 4.55678 -0.00026 0.00000 -0.01556 -0.01557 4.54121 R16 2.02971 0.00006 0.00000 0.00014 0.00015 2.02986 R17 2.03252 0.00023 0.00000 0.00052 0.00051 2.03303 R18 5.10277 -0.00028 0.00000 -0.01427 -0.01427 5.08849 R19 3.86611 -0.00030 0.00000 -0.02059 -0.02059 3.84553 R20 4.56738 -0.00062 0.00000 -0.02657 -0.02655 4.54083 R21 4.70183 -0.00038 0.00000 -0.02028 -0.02028 4.68155 R22 5.30443 -0.00031 0.00000 -0.00684 -0.00684 5.29759 R23 4.55822 -0.00034 0.00000 -0.01457 -0.01457 4.54365 R24 4.69188 -0.00024 0.00000 -0.02209 -0.02208 4.66980 R25 2.03241 0.00008 0.00000 0.00016 0.00016 2.03256 R26 2.62407 0.00025 0.00000 0.00130 0.00129 2.62537 R27 2.62583 -0.00019 0.00000 -0.00055 -0.00056 2.62527 R28 2.03234 0.00026 0.00000 0.00015 0.00014 2.03249 R29 2.02960 0.00017 0.00000 0.00049 0.00049 2.03009 R30 2.03045 0.00024 0.00000 0.00028 0.00027 2.03071 R31 2.03297 0.00025 0.00000 0.00020 0.00019 2.03316 A1 2.06208 0.00008 0.00000 -0.00272 -0.00276 2.05932 A2 2.06205 0.00010 0.00000 -0.00221 -0.00225 2.05980 A3 1.51445 -0.00003 0.00000 -0.00452 -0.00453 1.50992 A4 1.92161 0.00001 0.00000 -0.00338 -0.00340 1.91821 A5 1.53013 -0.00005 0.00000 -0.00476 -0.00479 1.52535 A6 2.11407 -0.00029 0.00000 -0.00022 -0.00029 2.11378 A7 1.68648 -0.00026 0.00000 -0.00549 -0.00548 1.68099 A8 1.87475 -0.00010 0.00000 -0.00673 -0.00673 1.86802 A9 1.87349 -0.00005 0.00000 -0.00508 -0.00509 1.86841 A10 1.03410 0.00007 0.00000 -0.00078 -0.00078 1.03332 A11 0.94987 0.00019 0.00000 -0.00196 -0.00197 0.94791 A12 2.07959 -0.00009 0.00000 -0.00331 -0.00331 2.07628 A13 2.07709 0.00006 0.00000 0.00066 0.00062 2.07771 A14 1.45615 0.00010 0.00000 0.00462 0.00461 1.46077 A15 1.76097 0.00018 0.00000 0.00662 0.00662 1.76758 A16 2.20161 0.00026 0.00000 0.00870 0.00871 2.21032 A17 1.98949 -0.00003 0.00000 -0.00195 -0.00196 1.98753 A18 2.28493 0.00002 0.00000 0.00064 0.00065 2.28559 A19 1.51685 -0.00009 0.00000 -0.00297 -0.00297 1.51388 A20 1.50285 -0.00015 0.00000 -0.00332 -0.00332 1.49953 A21 1.44772 -0.00008 0.00000 0.00180 0.00178 1.44950 A22 2.14193 0.00008 0.00000 0.00535 0.00534 2.14727 A23 0.84550 0.00015 0.00000 0.00442 0.00443 0.84994 A24 0.85197 0.00016 0.00000 0.00369 0.00370 0.85567 A25 0.75567 0.00013 0.00000 0.00289 0.00290 0.75856 A26 2.07808 0.00011 0.00000 0.00202 0.00200 2.08008 A27 2.07291 -0.00001 0.00000 -0.00195 -0.00194 2.07097 A28 1.45184 0.00012 0.00000 0.00237 0.00236 1.45420 A29 2.20850 0.00019 0.00000 0.00575 0.00576 2.21425 A30 1.99115 -0.00008 0.00000 -0.00200 -0.00201 1.98915 A31 2.13155 0.00006 0.00000 0.00519 0.00519 2.13674 A32 1.43038 -0.00012 0.00000 0.00103 0.00102 1.43139 A33 2.28510 -0.00007 0.00000 -0.00110 -0.00110 2.28400 A34 1.49149 -0.00019 0.00000 -0.00416 -0.00417 1.48732 A35 1.53462 -0.00015 0.00000 -0.00413 -0.00413 1.53048 A36 0.84988 0.00016 0.00000 0.00337 0.00338 0.85326 A37 0.84194 0.00008 0.00000 0.00391 0.00392 0.84587 A38 0.75127 0.00015 0.00000 0.00370 0.00371 0.75498 A39 0.92894 0.00013 0.00000 0.00417 0.00416 0.93310 A40 1.03086 0.00014 0.00000 0.00614 0.00614 1.03700 A41 1.92480 -0.00019 0.00000 -0.00764 -0.00762 1.91718 A42 1.68274 0.00009 0.00000 -0.00021 -0.00022 1.68252 A43 1.03195 0.00014 0.00000 0.00576 0.00576 1.03771 A44 0.95222 0.00014 0.00000 0.00765 0.00766 0.95988 A45 1.53286 -0.00024 0.00000 -0.00900 -0.00897 1.52389 A46 1.86541 0.00010 0.00000 0.00230 0.00230 1.86772 A47 1.93840 -0.00021 0.00000 -0.00798 -0.00797 1.93044 A48 1.67117 0.00014 0.00000 0.00064 0.00063 1.67180 A49 1.54811 -0.00025 0.00000 -0.00882 -0.00879 1.53932 A50 1.86146 0.00015 0.00000 0.00345 0.00345 1.86490 A51 2.06708 -0.00008 0.00000 0.00081 0.00079 2.06787 A52 2.06894 -0.00008 0.00000 0.00036 0.00032 2.06926 A53 2.10159 0.00012 0.00000 -0.00424 -0.00423 2.09735 A54 0.75522 0.00010 0.00000 0.00314 0.00315 0.75836 A55 2.21980 -0.00002 0.00000 0.00237 0.00237 2.22218 A56 1.51817 -0.00002 0.00000 -0.00071 -0.00071 1.51746 A57 1.44037 -0.00010 0.00000 0.00122 0.00122 1.44159 A58 1.50607 -0.00007 0.00000 -0.00079 -0.00079 1.50527 A59 2.13351 0.00001 0.00000 0.00465 0.00466 2.13817 A60 2.07981 0.00000 0.00000 0.00090 0.00089 2.08070 A61 2.06988 0.00006 0.00000 -0.00120 -0.00120 2.06869 A62 1.98892 0.00001 0.00000 -0.00176 -0.00175 1.98717 A63 1.29533 0.00003 0.00000 -0.00265 -0.00265 1.29267 A64 0.85367 0.00011 0.00000 0.00303 0.00304 0.85670 A65 0.84326 0.00010 0.00000 0.00256 0.00257 0.84582 A66 1.45772 0.00007 0.00000 0.00117 0.00116 1.45888 A67 2.29348 -0.00012 0.00000 0.00009 0.00008 2.29355 A68 0.75423 0.00008 0.00000 0.00281 0.00282 0.75705 A69 2.13775 -0.00024 0.00000 -0.00354 -0.00353 2.13422 A70 1.49763 -0.00019 0.00000 -0.00170 -0.00172 1.49592 A71 2.21760 0.00014 0.00000 0.00448 0.00448 2.22208 A72 1.43311 -0.00036 0.00000 -0.00611 -0.00611 1.42700 A73 1.53935 -0.00022 0.00000 -0.00319 -0.00321 1.53615 A74 2.07098 0.00029 0.00000 -0.00034 -0.00034 2.07063 A75 2.07512 0.00004 0.00000 0.00359 0.00359 2.07871 A76 1.98513 -0.00012 0.00000 -0.00127 -0.00128 1.98385 D1 0.29769 0.00019 0.00000 0.00789 0.00787 0.30556 D2 2.86873 0.00007 0.00000 -0.00146 -0.00148 2.86725 D3 -2.03555 0.00013 0.00000 0.00530 0.00528 -2.03027 D4 -1.60172 0.00022 0.00000 0.00742 0.00741 -1.59430 D5 -1.61039 0.00020 0.00000 0.00818 0.00818 -1.60220 D6 3.11568 -0.00014 0.00000 -0.01050 -0.01050 3.10517 D7 -0.59647 -0.00026 0.00000 -0.01985 -0.01986 -0.61633 D8 0.78244 -0.00020 0.00000 -0.01309 -0.01310 0.76934 D9 1.21627 -0.00011 0.00000 -0.01097 -0.01096 1.20531 D10 1.20760 -0.00013 0.00000 -0.01020 -0.01019 1.19741 D11 2.34036 0.00007 0.00000 -0.00089 -0.00089 2.33946 D12 -1.37179 -0.00005 0.00000 -0.01024 -0.01025 -1.38204 D13 0.00712 0.00001 0.00000 -0.00348 -0.00349 0.00363 D14 0.44095 0.00010 0.00000 -0.00136 -0.00135 0.43960 D15 0.43228 0.00008 0.00000 -0.00060 -0.00058 0.43170 D16 1.98828 0.00010 0.00000 -0.00272 -0.00272 1.98556 D17 -1.72387 -0.00002 0.00000 -0.01207 -0.01207 -1.73594 D18 -0.34496 0.00004 0.00000 -0.00531 -0.00532 -0.35027 D19 0.08888 0.00013 0.00000 -0.00319 -0.00318 0.08570 D20 0.08020 0.00011 0.00000 -0.00243 -0.00241 0.07780 D21 -2.85492 -0.00011 0.00000 0.00041 0.00041 -2.85451 D22 -0.29092 -0.00010 0.00000 -0.00384 -0.00384 -0.29476 D23 2.03728 -0.00012 0.00000 -0.00432 -0.00432 2.03295 D24 1.64329 -0.00017 0.00000 -0.00706 -0.00707 1.63622 D25 0.61027 0.00022 0.00000 0.01888 0.01888 0.62916 D26 -3.10891 0.00023 0.00000 0.01464 0.01463 -3.09428 D27 -0.78071 0.00022 0.00000 0.01415 0.01415 -0.76656 D28 -1.17470 0.00016 0.00000 0.01142 0.01140 -1.16330 D29 1.75713 -0.00008 0.00000 0.00950 0.00950 1.76663 D30 -1.96205 -0.00008 0.00000 0.00525 0.00525 -1.95680 D31 0.36614 -0.00009 0.00000 0.00477 0.00477 0.37091 D32 -0.02784 -0.00014 0.00000 0.00203 0.00202 -0.02582 D33 3.07735 0.00014 0.00000 -0.00268 -0.00267 3.07468 D34 -1.13738 0.00023 0.00000 -0.00701 -0.00700 -1.14438 D35 -1.18602 0.00015 0.00000 -0.00341 -0.00341 -1.18943 D36 -1.64475 0.00008 0.00000 -0.00522 -0.00522 -1.64997 D37 -2.44984 -0.00009 0.00000 0.00155 0.00156 -2.44829 D38 -1.42389 -0.00007 0.00000 0.00277 0.00278 -1.42111 D39 2.13727 -0.00005 0.00000 -0.00037 -0.00037 2.13690 D40 -1.99484 0.00001 0.00000 0.00586 0.00585 -1.98899 D41 1.68227 -0.00006 0.00000 0.00872 0.00871 1.69099 D42 2.70823 -0.00004 0.00000 0.00994 0.00994 2.71817 D43 -0.01380 -0.00002 0.00000 0.00680 0.00679 -0.00701 D44 2.13727 0.00005 0.00000 0.01303 0.01301 2.15028 D45 2.55416 -0.00008 0.00000 0.00536 0.00536 2.55952 D46 -2.70307 -0.00006 0.00000 0.00658 0.00658 -2.69649 D47 0.85809 -0.00004 0.00000 0.00344 0.00344 0.86153 D48 3.00916 0.00002 0.00000 0.00967 0.00966 3.01882 D49 -0.39759 -0.00001 0.00000 0.00543 0.00544 -0.39215 D50 -0.85345 -0.00001 0.00000 0.00680 0.00680 -0.84665 D51 -2.17189 0.00010 0.00000 0.00937 0.00938 -2.16251 D52 -0.01378 -0.00002 0.00000 0.00676 0.00676 -0.00701 D53 -2.54966 0.00001 0.00000 0.00532 0.00532 -2.54434 D54 -3.00553 0.00001 0.00000 0.00669 0.00668 -2.99884 D55 1.95922 0.00012 0.00000 0.00926 0.00926 1.96848 D56 -2.16585 0.00000 0.00000 0.00665 0.00664 -2.15921 D57 -3.07787 -0.00009 0.00000 0.00349 0.00349 -3.07438 D58 2.74945 -0.00009 0.00000 0.00486 0.00485 2.75430 D59 1.43101 0.00002 0.00000 0.00743 0.00743 1.43844 D60 -2.69406 -0.00011 0.00000 0.00482 0.00481 -2.68925 D61 -2.05008 -0.00007 0.00000 0.00358 0.00358 -2.04651 D62 -2.50595 -0.00007 0.00000 0.00495 0.00494 -2.50101 D63 2.45880 0.00004 0.00000 0.00752 0.00752 2.46632 D64 -1.66627 -0.00008 0.00000 0.00491 0.00490 -1.66137 D65 0.89210 0.00006 0.00000 -0.00073 -0.00073 0.89136 D66 0.39760 0.00006 0.00000 -0.00505 -0.00507 0.39253 D67 0.85574 0.00006 0.00000 -0.00568 -0.00569 0.85005 D68 2.14524 -0.00001 0.00000 -0.00821 -0.00823 2.13702 D69 -0.00986 0.00010 0.00000 -0.00647 -0.00648 -0.01634 D70 2.53634 0.00012 0.00000 -0.00596 -0.00596 2.53037 D71 2.99448 0.00013 0.00000 -0.00659 -0.00658 2.98789 D72 -1.99921 0.00006 0.00000 -0.00911 -0.00912 -2.00832 D73 2.12888 0.00016 0.00000 -0.00738 -0.00737 2.12150 D74 2.08862 0.00000 0.00000 -0.00619 -0.00620 2.08242 D75 2.54676 0.00000 0.00000 -0.00681 -0.00682 2.53994 D76 -2.44693 -0.00006 0.00000 -0.00934 -0.00935 -2.45628 D77 1.68116 0.00004 0.00000 -0.00761 -0.00761 1.67355 D78 3.11293 0.00009 0.00000 -0.00452 -0.00453 3.10840 D79 -2.71212 0.00010 0.00000 -0.00515 -0.00515 -2.71727 D80 -1.42261 0.00003 0.00000 -0.00768 -0.00768 -1.43030 D81 2.70547 0.00013 0.00000 -0.00594 -0.00594 2.69953 D82 -2.01294 0.00009 0.00000 -0.00257 -0.00257 -2.01551 D83 -0.92069 0.00000 0.00000 -0.00002 -0.00002 -0.92071 D84 0.43015 -0.00003 0.00000 0.00315 0.00315 0.43330 D85 2.35612 -0.00007 0.00000 0.00506 0.00506 2.36118 D86 -1.37028 0.00008 0.00000 0.00071 0.00072 -1.36957 D87 0.08165 -0.00008 0.00000 0.00379 0.00380 0.08545 D88 2.00762 -0.00011 0.00000 0.00569 0.00571 2.01333 D89 -1.71878 0.00003 0.00000 0.00135 0.00136 -1.71742 D90 -1.62461 0.00017 0.00000 0.01202 0.01202 -1.61260 D91 0.30136 0.00013 0.00000 0.01392 0.01393 0.31528 D92 2.85814 0.00028 0.00000 0.00958 0.00958 2.86772 D93 1.19268 -0.00003 0.00000 0.00153 0.00152 1.19420 D94 3.11865 -0.00006 0.00000 0.00344 0.00343 3.12209 D95 -0.60775 0.00008 0.00000 -0.00091 -0.00091 -0.60866 D96 0.00710 0.00001 0.00000 -0.00346 -0.00347 0.00363 D97 -0.38403 -0.00008 0.00000 -0.00289 -0.00289 -0.38692 D98 1.40523 -0.00024 0.00000 -0.00879 -0.00880 1.39643 D99 -2.33578 0.00010 0.00000 -0.00570 -0.00571 -2.34149 D100 0.36290 0.00006 0.00000 -0.00340 -0.00341 0.35948 D101 -0.02823 -0.00004 0.00000 -0.00283 -0.00283 -0.03106 D102 1.76102 -0.00020 0.00000 -0.00873 -0.00874 1.75228 D103 -1.97998 0.00014 0.00000 -0.00564 -0.00565 -1.98563 D104 2.05391 -0.00020 0.00000 -0.01269 -0.01269 2.04121 D105 1.66278 -0.00029 0.00000 -0.01212 -0.01211 1.65067 D106 -2.83115 -0.00045 0.00000 -0.01802 -0.01802 -2.84917 D107 -0.28897 -0.00011 0.00000 -0.01493 -0.01493 -0.30390 D108 -0.76305 0.00000 0.00000 -0.00227 -0.00228 -0.76532 D109 -1.15417 -0.00009 0.00000 -0.00171 -0.00169 -1.15587 D110 0.63508 -0.00025 0.00000 -0.00761 -0.00761 0.62747 D111 -3.10592 0.00008 0.00000 -0.00451 -0.00451 -3.11044 D112 -0.85633 -0.00012 0.00000 -0.00218 -0.00218 -0.85851 D113 -0.54187 -0.00013 0.00000 -0.00191 -0.00192 -0.54378 D114 1.38673 -0.00018 0.00000 0.00100 0.00100 1.38773 D115 -2.31052 -0.00005 0.00000 -0.00228 -0.00228 -2.31280 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.028446 0.001800 NO RMS Displacement 0.004211 0.001200 NO Predicted change in Energy=-8.584022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239784 -2.142848 -0.297791 2 1 0 0.006417 -1.093567 -0.346781 3 6 0 1.554260 -2.529279 -0.523007 4 1 0 2.333361 -1.790693 -0.454505 5 1 0 1.864320 -3.516305 -0.234499 6 6 0 -0.804786 -3.049462 -0.416643 7 1 0 -0.651807 -4.067728 -0.110798 8 1 0 -1.811773 -2.697634 -0.276608 9 6 0 0.508322 -3.790249 -2.647716 10 1 0 0.757353 -4.835957 -2.610805 11 6 0 1.532932 -2.860407 -2.522489 12 1 0 2.548882 -3.173592 -2.685453 13 1 0 1.340510 -1.843192 -2.809398 14 6 0 -0.808910 -3.412729 -2.418918 15 1 0 -1.121682 -2.428569 -2.716210 16 1 0 -1.585817 -4.153394 -2.492378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 C 1.388488 2.118523 0.000000 4 H 2.128764 2.431513 1.075732 0.000000 5 H 2.128264 3.055171 1.074055 1.801704 0.000000 6 C 1.388237 2.118598 2.418057 3.381404 2.715740 7 H 2.129570 3.055256 2.720933 3.770180 2.578812 8 H 2.125352 2.425649 3.379235 4.246919 3.766385 9 C 2.882394 3.580267 2.682987 3.484131 2.781617 10 H 3.587583 4.437927 3.211654 4.050564 2.934908 11 C 2.671404 3.191501 2.026827 2.462018 2.403106 12 H 3.477829 4.032372 2.465884 2.633627 2.567733 13 H 2.758543 2.899349 2.396662 2.556175 3.115090 14 C 2.685430 3.215124 3.155873 4.045218 3.453777 15 H 2.789978 2.944323 3.461351 4.178459 4.032155 16 H 3.491608 4.062185 4.046759 5.009515 4.172211 6 7 8 9 10 6 C 0.000000 7 H 1.074156 0.000000 8 H 1.075833 1.802823 0.000000 9 C 2.692714 2.803364 3.492679 0.000000 10 H 3.232057 2.970849 4.076924 1.075585 0.000000 11 C 3.152023 3.470873 4.032062 1.389285 2.124175 12 H 4.050925 4.203896 5.004436 2.132035 2.445119 13 H 3.432588 4.024964 4.133036 2.123608 3.055512 14 C 2.034965 2.404396 2.471151 1.389235 2.124989 15 H 2.402903 3.113808 2.549565 2.125037 3.055716 16 H 2.477368 2.559617 2.660815 2.131062 2.443433 11 12 13 14 15 11 C 0.000000 12 H 1.075545 0.000000 13 H 1.074276 1.801524 0.000000 14 C 2.408321 3.376833 2.689969 0.000000 15 H 2.696477 3.745537 2.532537 1.074607 0.000000 16 H 3.376287 4.253590 3.741782 1.075902 1.800152 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 1.411175 -0.020852 0.275920 2 1 0 1.806258 -0.020274 1.276799 3 6 0 1.001498 1.191142 -0.263646 4 1 0 1.340678 2.105058 0.191234 5 1 0 0.847522 1.264371 -1.324082 6 6 0 0.966227 -1.226612 -0.248833 7 1 0 0.820640 -1.314259 -1.309462 8 1 0 1.273421 -2.141176 0.227213 9 6 0 -1.416143 0.027928 -0.282726 10 1 0 -1.821300 0.044110 -1.278954 11 6 0 -0.955141 1.218832 0.264391 12 1 0 -1.267635 2.151797 -0.170029 13 1 0 -0.791371 1.266669 1.325033 14 6 0 -1.006772 -1.188880 0.248089 15 1 0 -0.861883 -1.264842 1.310171 16 1 0 -1.351400 -2.100806 -0.207091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892293 4.0075085 2.4614577 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 231.4671958223 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) = -231.619221181 A.U. after 11 cycles Convg = 0.7792D-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 -0.000967186 0.000974032 0.001293918 2 1 -0.000017411 -0.000035921 -0.000508241 3 6 -0.000065849 -0.000723981 -0.001734499 4 1 0.000104332 0.000074961 0.000090744 5 1 -0.000048151 -0.000217503 -0.000303408 6 6 0.000657126 0.000135401 -0.000485767 7 1 0.000229311 -0.000090442 -0.000613477 8 1 -0.000262916 -0.000483327 -0.000066195 9 6 -0.001098304 0.000672773 -0.000047878 10 1 -0.000030258 0.000029226 0.000731510 11 6 0.000327104 0.000136526 0.000583051 12 1 0.000273800 -0.000232864 0.000307163 13 1 0.000484414 0.000079228 0.000105725 14 6 0.000366248 -0.000122661 -0.001025364 15 1 0.000015438 0.000010754 0.000927206 16 1 0.000032305 -0.000206201 0.000745509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734499 RMS 0.000554364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473554 RMS 0.000115792 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01202 0.00728 0.01221 0.02240 0.02864 Eigenvalues --- 0.03074 0.03369 0.03632 0.03873 0.04093 Eigenvalues --- 0.04180 0.04366 0.04495 0.04861 0.05107 Eigenvalues --- 0.05335 0.05582 0.05995 0.06159 0.06223 Eigenvalues --- 0.07170 0.07326 0.07857 0.09612 0.10125 Eigenvalues --- 0.10463 0.11334 0.13601 0.23447 0.25280 Eigenvalues --- 0.25638 0.27244 0.27811 0.28000 0.28921 Eigenvalues --- 0.28980 0.32406 0.32708 0.33345 0.34490 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R10 R21 R11 R24 1 0.30332 -0.24926 0.24857 -0.22356 0.18712 R13 R23 D22 R9 R18 1 -0.18605 0.17748 0.15928 -0.14581 0.13845 RFO step: Lambda0=5.294052447D-06 Lambda=-8.33077285D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288889 RMS(Int)= 0.00001358 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00001 0.00000 0.00002 0.00002 2.03343 R2 2.62386 0.00047 0.00000 0.00132 0.00133 2.62519 R3 2.62339 -0.00002 0.00000 0.00169 0.00170 2.62508 R4 5.21289 0.00029 0.00000 0.00372 0.00372 5.21661 R5 5.07473 0.00006 0.00000 -0.00839 -0.00838 5.06635 R6 5.27229 -0.00018 0.00000 -0.01043 -0.01042 5.26187 R7 2.03284 0.00022 0.00000 0.00030 0.00030 2.03314 R8 2.02967 0.00007 0.00000 0.00010 0.00010 2.02977 R9 5.07011 -0.00018 0.00000 -0.01159 -0.01160 5.05851 R10 3.83015 -0.00031 0.00000 -0.01594 -0.01595 3.81420 R11 4.65985 -0.00014 0.00000 -0.01321 -0.01321 4.64664 R12 4.52903 -0.00019 0.00000 -0.01345 -0.01346 4.51558 R13 4.65254 -0.00020 0.00000 -0.01504 -0.01504 4.63750 R14 5.25649 -0.00016 0.00000 -0.00354 -0.00354 5.25296 R15 4.54121 -0.00020 0.00000 -0.01095 -0.01096 4.53026 R16 2.02986 -0.00005 0.00000 -0.00017 -0.00017 2.02969 R17 2.03303 0.00009 0.00000 0.00033 0.00033 2.03336 R18 5.08849 -0.00019 0.00000 -0.01665 -0.01666 5.07184 R19 3.84553 -0.00001 0.00000 -0.02123 -0.02123 3.82430 R20 4.54083 -0.00027 0.00000 -0.01988 -0.01988 4.52094 R21 4.68155 -0.00019 0.00000 -0.02119 -0.02118 4.66037 R22 5.29759 -0.00033 0.00000 -0.01230 -0.01230 5.28529 R23 4.54365 -0.00015 0.00000 -0.01269 -0.01269 4.53096 R24 4.66980 -0.00003 0.00000 -0.01984 -0.01984 4.64995 R25 2.03256 -0.00001 0.00000 0.00006 0.00006 2.03262 R26 2.62537 0.00036 0.00000 0.00030 0.00030 2.62567 R27 2.62527 -0.00030 0.00000 0.00047 0.00046 2.62573 R28 2.03249 0.00023 0.00000 0.00037 0.00037 2.03285 R29 2.03009 0.00010 0.00000 0.00010 0.00009 2.03018 R30 2.03071 0.00004 0.00000 -0.00043 -0.00044 2.03027 R31 2.03316 0.00008 0.00000 0.00005 0.00004 2.03320 A1 2.05932 0.00009 0.00000 -0.00076 -0.00079 2.05853 A2 2.05980 0.00008 0.00000 -0.00029 -0.00032 2.05948 A3 1.50992 0.00001 0.00000 -0.00258 -0.00258 1.50734 A4 1.91821 0.00001 0.00000 -0.00470 -0.00470 1.91351 A5 1.52535 -0.00001 0.00000 -0.00541 -0.00541 1.51994 A6 2.11378 -0.00021 0.00000 -0.00335 -0.00338 2.11040 A7 1.68099 -0.00019 0.00000 -0.00246 -0.00247 1.67852 A8 1.86802 -0.00010 0.00000 -0.00256 -0.00257 1.86545 A9 1.86841 0.00002 0.00000 -0.00349 -0.00350 1.86491 A10 1.03332 0.00005 0.00000 0.00199 0.00199 1.03531 A11 0.94791 0.00013 0.00000 0.00303 0.00303 0.95094 A12 2.07628 -0.00004 0.00000 -0.00144 -0.00144 2.07484 A13 2.07771 -0.00002 0.00000 -0.00083 -0.00085 2.07686 A14 1.46077 0.00003 0.00000 0.00223 0.00223 1.46300 A15 1.76758 0.00012 0.00000 0.00525 0.00526 1.77284 A16 2.21032 0.00018 0.00000 0.00659 0.00660 2.21692 A17 1.98753 0.00000 0.00000 -0.00152 -0.00153 1.98599 A18 2.28559 0.00008 0.00000 0.00072 0.00072 2.28631 A19 1.51388 -0.00002 0.00000 0.00040 0.00040 1.51428 A20 1.49953 -0.00006 0.00000 -0.00341 -0.00341 1.49612 A21 1.44950 -0.00006 0.00000 -0.00100 -0.00100 1.44850 A22 2.14727 0.00006 0.00000 0.00298 0.00296 2.15024 A23 0.84994 0.00014 0.00000 0.00220 0.00220 0.85214 A24 0.85567 0.00013 0.00000 0.00271 0.00272 0.85839 A25 0.75856 0.00011 0.00000 0.00203 0.00203 0.76060 A26 2.08008 0.00005 0.00000 -0.00171 -0.00173 2.07835 A27 2.07097 -0.00001 0.00000 -0.00018 -0.00019 2.07077 A28 1.45420 0.00011 0.00000 0.00400 0.00400 1.45820 A29 2.21425 0.00009 0.00000 0.00682 0.00683 2.22109 A30 1.98915 0.00000 0.00000 -0.00253 -0.00254 1.98661 A31 2.13674 -0.00003 0.00000 0.00588 0.00589 2.14263 A32 1.43139 -0.00009 0.00000 0.00279 0.00279 1.43418 A33 2.28400 -0.00009 0.00000 0.00156 0.00156 2.28556 A34 1.48732 -0.00008 0.00000 -0.00075 -0.00075 1.48657 A35 1.53048 -0.00008 0.00000 -0.00285 -0.00286 1.52762 A36 0.85326 0.00003 0.00000 0.00367 0.00368 0.85695 A37 0.84587 -0.00001 0.00000 0.00343 0.00344 0.84931 A38 0.75498 0.00006 0.00000 0.00340 0.00341 0.75840 A39 0.93310 0.00006 0.00000 0.00243 0.00243 0.93553 A40 1.03700 0.00005 0.00000 0.00229 0.00229 1.03930 A41 1.91718 -0.00014 0.00000 -0.00437 -0.00437 1.91281 A42 1.68252 0.00010 0.00000 -0.00096 -0.00096 1.68156 A43 1.03771 0.00005 0.00000 0.00232 0.00232 1.04003 A44 0.95988 0.00002 0.00000 0.00177 0.00177 0.96165 A45 1.52389 -0.00016 0.00000 -0.00494 -0.00494 1.51895 A46 1.86772 0.00009 0.00000 -0.00045 -0.00045 1.86727 A47 1.93044 -0.00014 0.00000 -0.00668 -0.00668 1.92376 A48 1.67180 0.00006 0.00000 0.00147 0.00147 1.67327 A49 1.53932 -0.00016 0.00000 -0.00766 -0.00766 1.53165 A50 1.86490 0.00002 0.00000 0.00034 0.00034 1.86524 A51 2.06787 -0.00009 0.00000 -0.00204 -0.00205 2.06582 A52 2.06926 -0.00006 0.00000 -0.00175 -0.00178 2.06748 A53 2.09735 0.00011 0.00000 0.00077 0.00076 2.09811 A54 0.75836 0.00009 0.00000 0.00196 0.00197 0.76033 A55 2.22218 -0.00001 0.00000 0.00260 0.00260 2.22478 A56 1.51746 0.00000 0.00000 0.00127 0.00127 1.51873 A57 1.44159 -0.00003 0.00000 -0.00255 -0.00256 1.43903 A58 1.50527 -0.00006 0.00000 -0.00216 -0.00216 1.50311 A59 2.13817 0.00006 0.00000 0.00113 0.00112 2.13929 A60 2.08070 -0.00004 0.00000 -0.00081 -0.00080 2.07990 A61 2.06869 0.00000 0.00000 0.00107 0.00107 2.06976 A62 1.98717 0.00008 0.00000 -0.00143 -0.00144 1.98573 A63 1.29267 0.00000 0.00000 -0.00299 -0.00299 1.28968 A64 0.85670 0.00000 0.00000 0.00176 0.00176 0.85846 A65 0.84582 0.00001 0.00000 0.00275 0.00275 0.84858 A66 1.45888 0.00006 0.00000 0.00120 0.00121 1.46009 A67 2.29355 -0.00015 0.00000 -0.00036 -0.00036 2.29319 A68 0.75705 0.00002 0.00000 0.00224 0.00224 0.75929 A69 2.13422 -0.00016 0.00000 0.00082 0.00081 2.13503 A70 1.49592 -0.00013 0.00000 -0.00125 -0.00125 1.49467 A71 2.22208 0.00004 0.00000 0.00296 0.00296 2.22504 A72 1.42700 -0.00018 0.00000 -0.00061 -0.00062 1.42638 A73 1.53615 -0.00016 0.00000 -0.00346 -0.00346 1.53269 A74 2.07063 0.00017 0.00000 0.00104 0.00105 2.07168 A75 2.07871 -0.00001 0.00000 -0.00029 -0.00030 2.07841 A76 1.98385 0.00000 0.00000 -0.00026 -0.00026 1.98359 D1 0.30556 0.00018 0.00000 0.00792 0.00792 0.31348 D2 2.86725 0.00006 0.00000 0.00037 0.00037 2.86761 D3 -2.03027 0.00008 0.00000 0.00613 0.00613 -2.02415 D4 -1.59430 0.00015 0.00000 0.00567 0.00567 -1.58863 D5 -1.60220 0.00010 0.00000 0.00315 0.00313 -1.59907 D6 3.10517 0.00003 0.00000 -0.00657 -0.00656 3.09862 D7 -0.61633 -0.00008 0.00000 -0.01412 -0.01411 -0.63044 D8 0.76934 -0.00007 0.00000 -0.00837 -0.00835 0.76099 D9 1.20531 0.00001 0.00000 -0.00882 -0.00881 1.19650 D10 1.19741 -0.00005 0.00000 -0.01134 -0.01135 1.18606 D11 2.33946 0.00011 0.00000 0.00041 0.00040 2.33987 D12 -1.38204 -0.00001 0.00000 -0.00714 -0.00715 -1.38919 D13 0.00363 0.00001 0.00000 -0.00139 -0.00139 0.00224 D14 0.43960 0.00008 0.00000 -0.00185 -0.00185 0.43775 D15 0.43170 0.00002 0.00000 -0.00437 -0.00438 0.42731 D16 1.98556 0.00015 0.00000 -0.00025 -0.00025 1.98531 D17 -1.73594 0.00003 0.00000 -0.00780 -0.00780 -1.74374 D18 -0.35027 0.00004 0.00000 -0.00205 -0.00204 -0.35232 D19 0.08570 0.00012 0.00000 -0.00250 -0.00250 0.08320 D20 0.07780 0.00006 0.00000 -0.00502 -0.00504 0.07276 D21 -2.85451 -0.00010 0.00000 -0.00239 -0.00240 -2.85691 D22 -0.29476 -0.00003 0.00000 -0.01137 -0.01137 -0.30613 D23 2.03295 -0.00007 0.00000 -0.00700 -0.00700 2.02595 D24 1.63622 -0.00008 0.00000 -0.00998 -0.01000 1.62623 D25 0.62916 0.00004 0.00000 0.01219 0.01218 0.64133 D26 -3.09428 0.00011 0.00000 0.00322 0.00320 -3.09108 D27 -0.76656 0.00008 0.00000 0.00758 0.00757 -0.75899 D28 -1.16330 0.00006 0.00000 0.00460 0.00458 -1.15872 D29 1.76663 -0.00015 0.00000 0.00274 0.00274 1.76937 D30 -1.95680 -0.00008 0.00000 -0.00624 -0.00623 -1.96304 D31 0.37091 -0.00012 0.00000 -0.00187 -0.00186 0.36905 D32 -0.02582 -0.00013 0.00000 -0.00485 -0.00486 -0.03068 D33 3.07468 0.00011 0.00000 0.00550 0.00551 3.08018 D34 -1.14438 0.00019 0.00000 0.00406 0.00404 -1.14035 D35 -1.18943 0.00010 0.00000 0.00087 0.00087 -1.18856 D36 -1.64997 0.00008 0.00000 0.00053 0.00054 -1.64944 D37 -2.44829 -0.00008 0.00000 -0.00348 -0.00348 -2.45177 D38 -1.42111 -0.00006 0.00000 -0.00251 -0.00251 -1.42362 D39 2.13690 0.00000 0.00000 -0.00111 -0.00111 2.13579 D40 -1.98899 -0.00003 0.00000 -0.00050 -0.00051 -1.98950 D41 1.69099 -0.00009 0.00000 0.00033 0.00033 1.69132 D42 2.71817 -0.00006 0.00000 0.00130 0.00130 2.71947 D43 -0.00701 -0.00001 0.00000 0.00270 0.00269 -0.00431 D44 2.15028 -0.00003 0.00000 0.00331 0.00330 2.15359 D45 2.55952 -0.00012 0.00000 -0.00470 -0.00469 2.55483 D46 -2.69649 -0.00009 0.00000 -0.00373 -0.00372 -2.70021 D47 0.86153 -0.00003 0.00000 -0.00233 -0.00233 0.85920 D48 3.01882 -0.00006 0.00000 -0.00172 -0.00172 3.01710 D49 -0.39215 -0.00002 0.00000 0.00186 0.00187 -0.39028 D50 -0.84665 -0.00002 0.00000 0.00130 0.00131 -0.84534 D51 -2.16251 0.00006 0.00000 0.00679 0.00679 -2.15571 D52 -0.00701 -0.00001 0.00000 0.00270 0.00269 -0.00432 D53 -2.54434 -0.00002 0.00000 0.00140 0.00141 -2.54293 D54 -2.99884 -0.00002 0.00000 0.00085 0.00085 -2.99800 D55 1.96848 0.00006 0.00000 0.00633 0.00633 1.97481 D56 -2.15921 -0.00001 0.00000 0.00224 0.00223 -2.15698 D57 -3.07438 -0.00012 0.00000 -0.00475 -0.00473 -3.07911 D58 2.75430 -0.00013 0.00000 -0.00530 -0.00529 2.74901 D59 1.43844 -0.00005 0.00000 0.00018 0.00019 1.43864 D60 -2.68925 -0.00012 0.00000 -0.00391 -0.00391 -2.69316 D61 -2.04651 -0.00009 0.00000 -0.00429 -0.00428 -2.05079 D62 -2.50101 -0.00010 0.00000 -0.00485 -0.00484 -2.50585 D63 2.46632 -0.00002 0.00000 0.00064 0.00064 2.46696 D64 -1.66137 -0.00009 0.00000 -0.00346 -0.00346 -1.66483 D65 0.89136 0.00001 0.00000 0.00185 0.00185 0.89321 D66 0.39253 0.00009 0.00000 -0.00201 -0.00202 0.39051 D67 0.85005 0.00011 0.00000 -0.00213 -0.00214 0.84791 D68 2.13702 0.00003 0.00000 -0.00236 -0.00238 2.13464 D69 -0.01634 0.00016 0.00000 0.00165 0.00163 -0.01471 D70 2.53037 0.00015 0.00000 0.00218 0.00219 2.53256 D71 2.98789 0.00017 0.00000 0.00207 0.00207 2.98996 D72 -2.00832 0.00009 0.00000 0.00183 0.00183 -2.00650 D73 2.12150 0.00021 0.00000 0.00584 0.00583 2.12734 D74 2.08242 0.00003 0.00000 -0.00285 -0.00285 2.07957 D75 2.53994 0.00005 0.00000 -0.00297 -0.00296 2.53697 D76 -2.45628 -0.00003 0.00000 -0.00320 -0.00321 -2.45949 D77 1.67355 0.00009 0.00000 0.00081 0.00080 1.67435 D78 3.10840 0.00010 0.00000 -0.00154 -0.00153 3.10687 D79 -2.71727 0.00012 0.00000 -0.00166 -0.00165 -2.71892 D80 -1.43030 0.00005 0.00000 -0.00189 -0.00189 -1.43219 D81 2.69953 0.00017 0.00000 0.00212 0.00212 2.70165 D82 -2.01551 0.00001 0.00000 -0.00317 -0.00317 -2.01868 D83 -0.92071 0.00001 0.00000 0.00443 0.00442 -0.91629 D84 0.43330 -0.00007 0.00000 -0.00454 -0.00454 0.42876 D85 2.36118 -0.00011 0.00000 -0.00112 -0.00112 2.36006 D86 -1.36957 -0.00002 0.00000 -0.00372 -0.00372 -1.37328 D87 0.08545 -0.00011 0.00000 -0.00641 -0.00642 0.07904 D88 2.01333 -0.00015 0.00000 -0.00300 -0.00299 2.01034 D89 -1.71742 -0.00005 0.00000 -0.00559 -0.00559 -1.72300 D90 -1.61260 0.00011 0.00000 0.00333 0.00332 -1.60928 D91 0.31528 0.00007 0.00000 0.00675 0.00674 0.32203 D92 2.86772 0.00016 0.00000 0.00415 0.00415 2.87187 D93 1.19420 -0.00003 0.00000 -0.00708 -0.00709 1.18711 D94 3.12209 -0.00007 0.00000 -0.00367 -0.00367 3.11841 D95 -0.60866 0.00002 0.00000 -0.00626 -0.00627 -0.61493 D96 0.00363 0.00001 0.00000 -0.00139 -0.00139 0.00224 D97 -0.38692 -0.00006 0.00000 -0.00463 -0.00463 -0.39155 D98 1.39643 -0.00014 0.00000 -0.00244 -0.00244 1.39399 D99 -2.34149 0.00016 0.00000 -0.00164 -0.00164 -2.34313 D100 0.35948 0.00005 0.00000 -0.00118 -0.00118 0.35830 D101 -0.03106 -0.00002 0.00000 -0.00442 -0.00442 -0.03549 D102 1.75228 -0.00010 0.00000 -0.00223 -0.00223 1.75005 D103 -1.98563 0.00020 0.00000 -0.00143 -0.00143 -1.98707 D104 2.04121 -0.00012 0.00000 -0.00800 -0.00800 2.03322 D105 1.65067 -0.00018 0.00000 -0.01124 -0.01124 1.63943 D106 -2.84917 -0.00027 0.00000 -0.00905 -0.00905 -2.85822 D107 -0.30390 0.00003 0.00000 -0.00825 -0.00825 -0.31215 D108 -0.76532 0.00003 0.00000 0.00248 0.00248 -0.76284 D109 -1.15587 -0.00004 0.00000 -0.00076 -0.00076 -1.15663 D110 0.62747 -0.00012 0.00000 0.00143 0.00143 0.62890 D111 -3.11044 0.00018 0.00000 0.00222 0.00223 -3.10821 D112 -0.85851 -0.00011 0.00000 -0.00128 -0.00126 -0.85977 D113 -0.54378 -0.00008 0.00000 -0.00503 -0.00503 -0.54881 D114 1.38773 -0.00014 0.00000 0.00054 0.00055 1.38828 D115 -2.31280 -0.00009 0.00000 -0.00177 -0.00176 -2.31456 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.014395 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-3.922159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239043 -2.143821 -0.297025 2 1 0 0.004344 -1.095012 -0.349885 3 6 0 1.553491 -2.529257 -0.528372 4 1 0 2.331579 -1.789310 -0.460522 5 1 0 1.866104 -3.514674 -0.236933 6 6 0 -0.803949 -3.052651 -0.423069 7 1 0 -0.649734 -4.070192 -0.115745 8 1 0 -1.811984 -2.703897 -0.281543 9 6 0 0.507210 -3.788103 -2.646420 10 1 0 0.755011 -4.833892 -2.603187 11 6 0 1.533978 -2.860670 -2.519269 12 1 0 2.549304 -3.177038 -2.681254 13 1 0 1.346174 -1.843011 -2.807843 14 6 0 -0.809539 -3.409557 -2.415072 15 1 0 -1.122606 -2.424891 -2.709521 16 1 0 -1.587058 -4.149627 -2.488339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.389193 2.118673 0.000000 4 H 2.128642 2.431114 1.075893 0.000000 5 H 2.128421 3.055106 1.074109 1.800983 0.000000 6 C 1.389134 2.119208 2.417138 3.380676 2.716118 7 H 2.129247 3.055214 2.720100 3.769552 2.579288 8 H 2.126179 2.427391 3.379031 4.247072 3.766654 9 C 2.880145 3.574869 2.676850 3.478742 2.779745 10 H 3.580655 4.429458 3.202151 4.043026 2.928143 11 C 2.670037 3.188033 2.018387 2.454061 2.397308 12 H 3.476980 4.030749 2.458895 2.627707 2.560364 13 H 2.760513 2.898546 2.389540 2.546335 3.110364 14 C 2.680995 3.206949 3.149362 4.038823 3.451725 15 H 2.784462 2.933680 3.453955 4.170534 4.029108 16 H 3.487085 4.054161 4.041055 5.003884 4.170890 6 7 8 9 10 6 C 0.000000 7 H 1.074067 0.000000 8 H 1.076008 1.801409 0.000000 9 C 2.683900 2.796857 3.485227 0.000000 10 H 3.218088 2.957011 4.064034 1.075615 0.000000 11 C 3.145920 3.465324 4.028332 1.389444 2.123072 12 H 4.044648 4.196832 5.000331 2.131844 2.443510 13 H 3.431239 4.023851 4.134886 2.124454 3.055606 14 C 2.023731 2.397682 2.460649 1.389478 2.124132 15 H 2.392381 3.107780 2.539323 2.125707 3.056148 16 H 2.466162 2.552271 2.647768 2.131115 2.442682 11 12 13 14 15 11 C 0.000000 12 H 1.075739 0.000000 13 H 1.074326 1.800882 0.000000 14 C 2.409193 3.377387 2.693592 0.000000 15 H 2.698804 3.748259 2.538332 1.074373 0.000000 16 H 3.376868 4.253544 3.745186 1.075922 1.799820 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 1.411915 -0.019334 0.273821 2 1 0 1.803928 -0.019248 1.275921 3 6 0 0.994696 1.192502 -0.262124 4 1 0 1.332608 2.106340 0.194232 5 1 0 0.843198 1.268115 -1.322804 6 6 0 0.961170 -1.224373 -0.250013 7 1 0 0.816694 -1.311009 -1.310787 8 1 0 1.270324 -2.140179 0.222761 9 6 0 -1.414036 0.024941 -0.280500 10 1 0 -1.814050 0.038837 -1.278870 11 6 0 -0.954035 1.218105 0.262926 12 1 0 -1.268760 2.149182 -0.174404 13 1 0 -0.791211 1.270930 1.323527 14 6 0 -0.999567 -1.190622 0.249849 15 1 0 -0.851102 -1.266665 1.311194 16 1 0 -1.342484 -2.103617 -0.204526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899655 4.0291915 2.4689983 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 231.6955639686 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) = -231.619272300 A.U. after 11 cycles Convg = 0.3790D-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 -0.000725846 0.000788588 -0.000018137 2 1 -0.000048121 -0.000013549 -0.000177326 3 6 0.000028363 -0.000372314 -0.000417216 4 1 0.000105972 0.000038073 0.000174792 5 1 -0.000072238 -0.000273917 -0.000326195 6 6 0.000356708 0.000250499 0.000569146 7 1 0.000291446 -0.000256668 -0.000538122 8 1 -0.000185750 -0.000362741 0.000014439 9 6 -0.000705452 0.000377574 0.000037544 10 1 -0.000069911 -0.000038662 0.000316800 11 6 0.000217946 0.000260826 0.000050389 12 1 0.000164833 -0.000258372 0.000317122 13 1 0.000326068 0.000011262 -0.000096310 14 6 0.000221758 0.000010011 -0.000798657 15 1 0.000037805 0.000070319 0.000345013 16 1 0.000056418 -0.000230930 0.000546718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798657 RMS 0.000328874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000316257 RMS 0.000077020 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 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01159 0.00764 0.01231 0.02251 0.02787 Eigenvalues --- 0.02889 0.03370 0.03622 0.03759 0.04086 Eigenvalues --- 0.04183 0.04367 0.04491 0.04863 0.05109 Eigenvalues --- 0.05325 0.05516 0.06001 0.06154 0.06230 Eigenvalues --- 0.07183 0.07300 0.07847 0.09610 0.10138 Eigenvalues --- 0.10468 0.11332 0.13622 0.23438 0.25241 Eigenvalues --- 0.25593 0.27222 0.27775 0.27977 0.28897 Eigenvalues --- 0.28946 0.32366 0.32642 0.33299 0.34477 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R10 R11 R21 R13 1 0.27796 -0.27465 -0.24468 0.22572 -0.21003 R23 R24 R9 D22 D26 1 0.16525 0.16247 -0.16244 0.14852 0.13770 RFO step: Lambda0=2.505488918D-06 Lambda=-3.25383860D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00205544 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00001 0.00000 -0.00002 -0.00002 2.03341 R2 2.62519 0.00032 0.00000 0.00061 0.00061 2.62580 R3 2.62508 -0.00004 0.00000 0.00067 0.00068 2.62576 R4 5.21661 0.00022 0.00000 0.00442 0.00442 5.22103 R5 5.06635 0.00002 0.00000 -0.00419 -0.00419 5.06215 R6 5.26187 -0.00012 0.00000 -0.00682 -0.00682 5.25505 R7 2.03314 0.00013 0.00000 0.00015 0.00015 2.03329 R8 2.02977 0.00008 0.00000 0.00011 0.00011 2.02988 R9 5.05851 -0.00005 0.00000 -0.00443 -0.00443 5.05408 R10 3.81420 -0.00012 0.00000 -0.00498 -0.00498 3.80922 R11 4.64664 -0.00006 0.00000 -0.00515 -0.00515 4.64148 R12 4.51558 -0.00003 0.00000 -0.00586 -0.00586 4.50972 R13 4.63750 -0.00005 0.00000 -0.00446 -0.00446 4.63304 R14 5.25296 -0.00011 0.00000 -0.00345 -0.00345 5.24951 R15 4.53026 -0.00009 0.00000 -0.00582 -0.00582 4.52444 R16 2.02969 0.00005 0.00000 0.00018 0.00018 2.02987 R17 2.03336 0.00003 0.00000 0.00005 0.00005 2.03341 R18 5.07184 -0.00004 0.00000 -0.00781 -0.00781 5.06402 R19 3.82430 0.00008 0.00000 -0.00847 -0.00847 3.81582 R20 4.52094 -0.00003 0.00000 -0.00863 -0.00863 4.51232 R21 4.66037 -0.00008 0.00000 -0.01084 -0.01084 4.64953 R22 5.28529 -0.00023 0.00000 -0.01146 -0.01146 5.27383 R23 4.53096 -0.00006 0.00000 -0.00733 -0.00733 4.52364 R24 4.64995 0.00005 0.00000 -0.00802 -0.00802 4.64193 R25 2.03262 0.00003 0.00000 0.00024 0.00024 2.03286 R26 2.62567 0.00028 0.00000 0.00006 0.00006 2.62573 R27 2.62573 -0.00021 0.00000 0.00007 0.00007 2.62580 R28 2.03285 0.00014 0.00000 0.00016 0.00016 2.03301 R29 2.03018 0.00005 0.00000 -0.00011 -0.00011 2.03008 R30 2.03027 0.00007 0.00000 -0.00008 -0.00008 2.03019 R31 2.03320 0.00006 0.00000 0.00008 0.00008 2.03328 A1 2.05853 0.00008 0.00000 0.00079 0.00079 2.05932 A2 2.05948 0.00004 0.00000 0.00065 0.00064 2.06011 A3 1.50734 0.00003 0.00000 0.00011 0.00012 1.50745 A4 1.91351 0.00002 0.00000 -0.00219 -0.00219 1.91132 A5 1.51994 0.00000 0.00000 -0.00267 -0.00267 1.51727 A6 2.11040 -0.00012 0.00000 -0.00288 -0.00288 2.10751 A7 1.67852 -0.00010 0.00000 -0.00080 -0.00080 1.67772 A8 1.86545 -0.00005 0.00000 -0.00015 -0.00015 1.86530 A9 1.86491 0.00005 0.00000 -0.00024 -0.00025 1.86466 A10 1.03531 0.00003 0.00000 0.00182 0.00182 1.03713 A11 0.95094 0.00007 0.00000 0.00319 0.00319 0.95413 A12 2.07484 -0.00002 0.00000 -0.00002 -0.00002 2.07482 A13 2.07686 -0.00001 0.00000 -0.00080 -0.00080 2.07607 A14 1.46300 0.00000 0.00000 0.00069 0.00069 1.46369 A15 1.77284 0.00005 0.00000 0.00256 0.00256 1.77540 A16 2.21692 0.00009 0.00000 0.00312 0.00311 2.22003 A17 1.98599 0.00002 0.00000 -0.00020 -0.00020 1.98579 A18 2.28631 0.00007 0.00000 0.00046 0.00046 2.28677 A19 1.51428 0.00001 0.00000 0.00104 0.00104 1.51532 A20 1.49612 -0.00002 0.00000 -0.00195 -0.00195 1.49417 A21 1.44850 -0.00007 0.00000 -0.00268 -0.00267 1.44582 A22 2.15024 0.00000 0.00000 -0.00047 -0.00048 2.14976 A23 0.85214 0.00008 0.00000 0.00060 0.00060 0.85274 A24 0.85839 0.00008 0.00000 0.00148 0.00149 0.85988 A25 0.76060 0.00007 0.00000 0.00097 0.00097 0.76157 A26 2.07835 0.00003 0.00000 -0.00141 -0.00141 2.07695 A27 2.07077 0.00001 0.00000 0.00103 0.00103 2.07180 A28 1.45820 0.00005 0.00000 0.00190 0.00190 1.46010 A29 2.22109 0.00002 0.00000 0.00270 0.00270 2.22379 A30 1.98661 0.00004 0.00000 -0.00038 -0.00038 1.98623 A31 2.14263 -0.00007 0.00000 0.00127 0.00127 2.14390 A32 1.43418 -0.00010 0.00000 0.00015 0.00015 1.43433 A33 2.28556 -0.00007 0.00000 0.00089 0.00088 2.28645 A34 1.48657 -0.00003 0.00000 0.00039 0.00039 1.48696 A35 1.52762 -0.00005 0.00000 -0.00187 -0.00187 1.52575 A36 0.85695 0.00000 0.00000 0.00195 0.00196 0.85890 A37 0.84931 -0.00003 0.00000 0.00145 0.00145 0.85077 A38 0.75840 0.00005 0.00000 0.00200 0.00200 0.76040 A39 0.93553 0.00003 0.00000 0.00064 0.00065 0.93618 A40 1.03930 0.00002 0.00000 0.00028 0.00028 1.03958 A41 1.91281 -0.00007 0.00000 -0.00155 -0.00155 1.91126 A42 1.68156 0.00005 0.00000 -0.00057 -0.00057 1.68099 A43 1.04003 0.00002 0.00000 0.00017 0.00018 1.04020 A44 0.96165 -0.00001 0.00000 -0.00073 -0.00073 0.96092 A45 1.51895 -0.00009 0.00000 -0.00190 -0.00190 1.51704 A46 1.86727 0.00005 0.00000 -0.00057 -0.00057 1.86670 A47 1.92376 -0.00008 0.00000 -0.00383 -0.00383 1.91993 A48 1.67327 0.00003 0.00000 0.00157 0.00157 1.67484 A49 1.53165 -0.00011 0.00000 -0.00464 -0.00464 1.52702 A50 1.86524 0.00001 0.00000 0.00021 0.00020 1.86544 A51 2.06582 -0.00003 0.00000 -0.00149 -0.00149 2.06433 A52 2.06748 -0.00004 0.00000 -0.00158 -0.00159 2.06589 A53 2.09811 0.00005 0.00000 0.00173 0.00173 2.09984 A54 0.76033 0.00006 0.00000 0.00089 0.00089 0.76122 A55 2.22478 -0.00003 0.00000 0.00037 0.00036 2.22514 A56 1.51873 0.00001 0.00000 0.00071 0.00071 1.51944 A57 1.43903 0.00001 0.00000 -0.00252 -0.00252 1.43652 A58 1.50311 -0.00007 0.00000 -0.00242 -0.00242 1.50069 A59 2.13929 0.00006 0.00000 -0.00037 -0.00038 2.13892 A60 2.07990 -0.00007 0.00000 -0.00125 -0.00125 2.07865 A61 2.06976 0.00000 0.00000 0.00200 0.00201 2.07176 A62 1.98573 0.00010 0.00000 0.00003 0.00003 1.98576 A63 1.28968 0.00000 0.00000 -0.00147 -0.00147 1.28821 A64 0.85846 0.00001 0.00000 0.00082 0.00082 0.85928 A65 0.84858 -0.00001 0.00000 0.00148 0.00148 0.85006 A66 1.46009 0.00006 0.00000 0.00069 0.00069 1.46077 A67 2.29319 -0.00012 0.00000 -0.00147 -0.00147 2.29172 A68 0.75929 0.00003 0.00000 0.00129 0.00129 0.76058 A69 2.13503 -0.00005 0.00000 0.00047 0.00047 2.13550 A70 1.49467 -0.00011 0.00000 -0.00152 -0.00152 1.49315 A71 2.22504 0.00003 0.00000 0.00071 0.00071 2.22575 A72 1.42638 -0.00007 0.00000 0.00012 0.00012 1.42651 A73 1.53269 -0.00011 0.00000 -0.00325 -0.00325 1.52944 A74 2.07168 0.00008 0.00000 0.00150 0.00150 2.07318 A75 2.07841 -0.00003 0.00000 -0.00097 -0.00097 2.07744 A76 1.98359 0.00004 0.00000 0.00112 0.00112 1.98471 D1 0.31348 0.00009 0.00000 0.00356 0.00356 0.31704 D2 2.86761 0.00007 0.00000 0.00162 0.00162 2.86924 D3 -2.02415 0.00002 0.00000 0.00255 0.00256 -2.02159 D4 -1.58863 0.00008 0.00000 0.00193 0.00194 -1.58670 D5 -1.59907 0.00002 0.00000 -0.00066 -0.00067 -1.59974 D6 3.09862 0.00009 0.00000 -0.00082 -0.00082 3.09779 D7 -0.63044 0.00007 0.00000 -0.00276 -0.00276 -0.63320 D8 0.76099 0.00002 0.00000 -0.00182 -0.00182 0.75916 D9 1.19650 0.00008 0.00000 -0.00245 -0.00244 1.19406 D10 1.18606 0.00002 0.00000 -0.00504 -0.00505 1.18102 D11 2.33987 0.00008 0.00000 0.00073 0.00073 2.34060 D12 -1.38919 0.00006 0.00000 -0.00121 -0.00121 -1.39040 D13 0.00224 0.00001 0.00000 -0.00027 -0.00027 0.00196 D14 0.43775 0.00007 0.00000 -0.00090 -0.00089 0.43686 D15 0.42731 0.00001 0.00000 -0.00349 -0.00350 0.42382 D16 1.98531 0.00009 0.00000 0.00059 0.00059 1.98590 D17 -1.74374 0.00007 0.00000 -0.00135 -0.00135 -1.74509 D18 -0.35232 0.00002 0.00000 -0.00042 -0.00042 -0.35273 D19 0.08320 0.00008 0.00000 -0.00104 -0.00104 0.08216 D20 0.07276 0.00002 0.00000 -0.00363 -0.00364 0.06912 D21 -2.85691 -0.00010 0.00000 -0.00421 -0.00421 -2.86112 D22 -0.30613 0.00004 0.00000 -0.00570 -0.00570 -0.31183 D23 2.02595 0.00000 0.00000 -0.00303 -0.00303 2.02292 D24 1.62623 0.00000 0.00000 -0.00516 -0.00516 1.62107 D25 0.64133 -0.00011 0.00000 0.00015 0.00014 0.64147 D26 -3.09108 0.00004 0.00000 -0.00135 -0.00135 -3.09243 D27 -0.75899 -0.00001 0.00000 0.00132 0.00132 -0.75767 D28 -1.15872 -0.00001 0.00000 -0.00080 -0.00081 -1.15953 D29 1.76937 -0.00019 0.00000 -0.00443 -0.00443 1.76494 D30 -1.96304 -0.00004 0.00000 -0.00592 -0.00592 -1.96896 D31 0.36905 -0.00009 0.00000 -0.00325 -0.00325 0.36579 D32 -0.03068 -0.00009 0.00000 -0.00538 -0.00538 -0.03606 D33 3.08018 0.00007 0.00000 0.00553 0.00553 3.08571 D34 -1.14035 0.00013 0.00000 0.00622 0.00621 -1.13414 D35 -1.18856 0.00006 0.00000 0.00215 0.00215 -1.18641 D36 -1.64944 0.00004 0.00000 0.00200 0.00201 -1.64743 D37 -2.45177 -0.00006 0.00000 -0.00360 -0.00360 -2.45537 D38 -1.42362 -0.00003 0.00000 -0.00291 -0.00291 -1.42652 D39 2.13579 0.00003 0.00000 0.00024 0.00024 2.13603 D40 -1.98950 -0.00001 0.00000 -0.00111 -0.00111 -1.99060 D41 1.69132 -0.00011 0.00000 -0.00331 -0.00331 1.68800 D42 2.71947 -0.00007 0.00000 -0.00262 -0.00262 2.71685 D43 -0.00431 -0.00002 0.00000 0.00053 0.00053 -0.00378 D44 2.15359 -0.00005 0.00000 -0.00082 -0.00082 2.15277 D45 2.55483 -0.00011 0.00000 -0.00634 -0.00634 2.54849 D46 -2.70021 -0.00007 0.00000 -0.00565 -0.00564 -2.70585 D47 0.85920 -0.00001 0.00000 -0.00250 -0.00250 0.85670 D48 3.01710 -0.00005 0.00000 -0.00385 -0.00384 3.01325 D49 -0.39028 -0.00003 0.00000 -0.00047 -0.00046 -0.39074 D50 -0.84534 -0.00005 0.00000 -0.00151 -0.00151 -0.84684 D51 -2.15571 0.00003 0.00000 0.00317 0.00316 -2.15255 D52 -0.00432 -0.00002 0.00000 0.00053 0.00053 -0.00379 D53 -2.54293 -0.00002 0.00000 -0.00131 -0.00130 -2.54424 D54 -2.99800 -0.00005 0.00000 -0.00235 -0.00235 -3.00034 D55 1.97481 0.00003 0.00000 0.00233 0.00232 1.97714 D56 -2.15698 -0.00001 0.00000 -0.00031 -0.00031 -2.15729 D57 -3.07911 -0.00009 0.00000 -0.00532 -0.00532 -3.08443 D58 2.74901 -0.00012 0.00000 -0.00636 -0.00636 2.74265 D59 1.43864 -0.00004 0.00000 -0.00169 -0.00169 1.43695 D60 -2.69316 -0.00008 0.00000 -0.00432 -0.00432 -2.69748 D61 -2.05079 -0.00006 0.00000 -0.00497 -0.00497 -2.05576 D62 -2.50585 -0.00009 0.00000 -0.00601 -0.00601 -2.51186 D63 2.46696 -0.00001 0.00000 -0.00134 -0.00134 2.46562 D64 -1.66483 -0.00005 0.00000 -0.00397 -0.00398 -1.66881 D65 0.89321 0.00000 0.00000 0.00191 0.00190 0.89511 D66 0.39051 0.00008 0.00000 0.00040 0.00040 0.39091 D67 0.84791 0.00010 0.00000 0.00081 0.00081 0.84872 D68 2.13464 0.00006 0.00000 0.00121 0.00121 2.13585 D69 -0.01471 0.00011 0.00000 0.00348 0.00348 -0.01123 D70 2.53256 0.00011 0.00000 0.00403 0.00403 2.53659 D71 2.98996 0.00013 0.00000 0.00444 0.00444 2.99440 D72 -2.00650 0.00009 0.00000 0.00484 0.00484 -2.00166 D73 2.12734 0.00014 0.00000 0.00711 0.00711 2.13445 D74 2.07957 -0.00001 0.00000 -0.00152 -0.00152 2.07805 D75 2.53697 0.00002 0.00000 -0.00111 -0.00111 2.53587 D76 -2.45949 -0.00003 0.00000 -0.00070 -0.00071 -2.46019 D77 1.67435 0.00003 0.00000 0.00156 0.00156 1.67591 D78 3.10687 0.00008 0.00000 -0.00037 -0.00037 3.10650 D79 -2.71892 0.00010 0.00000 0.00004 0.00005 -2.71887 D80 -1.43219 0.00006 0.00000 0.00045 0.00045 -1.43174 D81 2.70165 0.00011 0.00000 0.00271 0.00271 2.70436 D82 -2.01868 -0.00001 0.00000 -0.00211 -0.00211 -2.02079 D83 -0.91629 0.00003 0.00000 0.00355 0.00355 -0.91274 D84 0.42876 -0.00003 0.00000 -0.00429 -0.00429 0.42447 D85 2.36006 -0.00012 0.00000 -0.00416 -0.00416 2.35590 D86 -1.37328 -0.00002 0.00000 -0.00272 -0.00271 -1.37600 D87 0.07904 -0.00007 0.00000 -0.00612 -0.00612 0.07292 D88 2.01034 -0.00016 0.00000 -0.00599 -0.00599 2.00435 D89 -1.72300 -0.00006 0.00000 -0.00455 -0.00454 -1.72755 D90 -1.60928 0.00006 0.00000 -0.00015 -0.00015 -1.60942 D91 0.32203 -0.00002 0.00000 -0.00002 -0.00002 0.32201 D92 2.87187 0.00008 0.00000 0.00142 0.00143 2.87330 D93 1.18711 0.00000 0.00000 -0.00477 -0.00477 1.18234 D94 3.11841 -0.00009 0.00000 -0.00464 -0.00464 3.11377 D95 -0.61493 0.00001 0.00000 -0.00320 -0.00320 -0.61813 D96 0.00224 0.00001 0.00000 -0.00027 -0.00027 0.00197 D97 -0.39155 -0.00005 0.00000 -0.00399 -0.00399 -0.39554 D98 1.39399 -0.00007 0.00000 -0.00194 -0.00194 1.39205 D99 -2.34313 0.00013 0.00000 0.00142 0.00142 -2.34171 D100 0.35830 0.00004 0.00000 0.00004 0.00004 0.35834 D101 -0.03549 -0.00002 0.00000 -0.00368 -0.00368 -0.03917 D102 1.75005 -0.00003 0.00000 -0.00163 -0.00163 1.74842 D103 -1.98707 0.00016 0.00000 0.00173 0.00173 -1.98534 D104 2.03322 -0.00006 0.00000 -0.00314 -0.00313 2.03008 D105 1.63943 -0.00012 0.00000 -0.00685 -0.00685 1.63258 D106 -2.85822 -0.00013 0.00000 -0.00480 -0.00480 -2.86302 D107 -0.31215 0.00006 0.00000 -0.00145 -0.00144 -0.31359 D108 -0.76284 0.00001 0.00000 0.00147 0.00147 -0.76137 D109 -1.15663 -0.00005 0.00000 -0.00225 -0.00224 -1.15888 D110 0.62890 -0.00006 0.00000 -0.00019 -0.00019 0.62871 D111 -3.10821 0.00013 0.00000 0.00316 0.00316 -3.10505 D112 -0.85977 -0.00006 0.00000 -0.00033 -0.00032 -0.86009 D113 -0.54881 -0.00004 0.00000 -0.00333 -0.00333 -0.55214 D114 1.38828 -0.00010 0.00000 -0.00085 -0.00085 1.38743 D115 -2.31456 -0.00006 0.00000 0.00005 0.00006 -2.31450 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.011724 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-1.504427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237896 -2.142857 -0.297461 2 1 0 0.001790 -1.094462 -0.351987 3 6 0 1.552383 -2.528272 -0.530557 4 1 0 2.330665 -1.788427 -0.462569 5 1 0 1.864855 -3.513650 -0.238618 6 6 0 -0.803074 -3.054264 -0.425556 7 1 0 -0.644900 -4.071816 -0.119951 8 1 0 -1.812300 -2.709650 -0.282199 9 6 0 0.506161 -3.786203 -2.646212 10 1 0 0.752611 -4.832321 -2.600181 11 6 0 1.535164 -2.861272 -2.518539 12 1 0 2.549642 -3.181964 -2.677863 13 1 0 1.352378 -1.842926 -2.807705 14 6 0 -0.810301 -3.407237 -2.413700 15 1 0 -1.124318 -2.422185 -2.705675 16 1 0 -1.587286 -4.148100 -2.485224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076035 0.000000 3 C 1.389516 2.119442 0.000000 4 H 2.128982 2.432586 1.075972 0.000000 5 H 2.128270 3.055542 1.074169 1.800979 0.000000 6 C 1.389492 2.119916 2.415754 3.379945 2.713637 7 H 2.128784 3.055599 2.716464 3.766330 2.573811 8 H 2.127155 2.429944 3.378708 4.247981 3.764277 9 C 2.879094 3.572581 2.674503 3.476812 2.777921 10 H 3.577802 4.426025 3.198690 4.040412 2.924544 11 C 2.670620 3.188542 2.015752 2.451699 2.394229 12 H 3.477100 4.032234 2.456168 2.626294 2.555164 13 H 2.762853 2.900834 2.386442 2.541590 3.107115 14 C 2.678776 3.202980 3.146598 4.036474 3.449458 15 H 2.780853 2.927595 3.450669 4.167743 4.026515 16 H 3.484048 4.049761 4.037584 5.000952 4.167378 6 7 8 9 10 6 C 0.000000 7 H 1.074163 0.000000 8 H 1.076033 1.801289 0.000000 9 C 2.679765 2.790790 3.481779 0.000000 10 H 3.211018 2.946684 4.056789 1.075741 0.000000 11 C 3.144071 3.459960 4.028613 1.389478 2.122285 12 H 4.041026 4.188060 4.998882 2.131179 2.441114 13 H 3.433358 4.022573 4.140601 2.125674 3.056022 14 C 2.019247 2.393805 2.456405 1.389513 2.123283 15 H 2.387815 3.104366 2.535584 2.126628 3.056591 16 H 2.460426 2.547239 2.640661 2.130587 2.440592 11 12 13 14 15 11 C 0.000000 12 H 1.075822 0.000000 13 H 1.074270 1.800923 0.000000 14 C 2.410451 3.377831 2.698053 0.000000 15 H 2.701974 3.751803 2.545580 1.074330 0.000000 16 H 3.377385 4.252611 3.749592 1.075964 1.800478 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 1.412240 -0.014010 0.273947 2 1 0 1.803048 -0.013548 1.276505 3 6 0 0.987980 1.196124 -0.261154 4 1 0 1.322217 2.111596 0.194820 5 1 0 0.836179 1.270871 -1.321912 6 6 0 0.963464 -1.219487 -0.251518 7 1 0 0.817178 -1.302852 -1.312402 8 1 0 1.276785 -2.136084 0.217018 9 6 0 -1.413146 0.018305 -0.278619 10 1 0 -1.811176 0.028882 -1.277959 11 6 0 -0.958709 1.215079 0.261628 12 1 0 -1.276954 2.142857 -0.180347 13 1 0 -0.796121 1.273735 1.321901 14 6 0 -0.991987 -1.195121 0.251446 15 1 0 -0.840290 -1.271443 1.312270 16 1 0 -1.329916 -2.109357 -0.204267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902378 4.0378199 2.4721107 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 231.7876060666 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) = -231.619294346 A.U. after 11 cycles Convg = 0.4002D-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 -0.000487768 0.000465968 -0.000434646 2 1 -0.000032474 -0.000021418 -0.000016258 3 6 0.000019632 -0.000160401 0.000111945 4 1 0.000090370 0.000003257 0.000172251 5 1 -0.000057387 -0.000205156 -0.000235532 6 6 0.000294098 0.000203396 0.000854722 7 1 0.000208093 -0.000172392 -0.000367646 8 1 -0.000151141 -0.000291084 0.000042259 9 6 -0.000449588 0.000208492 -0.000011580 10 1 -0.000084864 -0.000003380 0.000143912 11 6 0.000107023 0.000225724 -0.000031957 12 1 0.000128875 -0.000175468 0.000236188 13 1 0.000190992 -0.000029708 -0.000263852 14 6 0.000155889 0.000084997 -0.000536835 15 1 0.000054732 -0.000014543 0.000014195 16 1 0.000013517 -0.000118283 0.000322835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854722 RMS 0.000249492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000180652 RMS 0.000051536 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 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01033 0.00668 0.01225 0.01880 0.02480 Eigenvalues --- 0.02868 0.03357 0.03613 0.03686 0.04086 Eigenvalues --- 0.04184 0.04367 0.04480 0.04867 0.05110 Eigenvalues --- 0.05209 0.05493 0.05997 0.06145 0.06232 Eigenvalues --- 0.07179 0.07277 0.07842 0.09612 0.10143 Eigenvalues --- 0.10474 0.11330 0.13624 0.23449 0.25194 Eigenvalues --- 0.25572 0.27213 0.27766 0.27968 0.28889 Eigenvalues --- 0.28938 0.32340 0.32562 0.33246 0.34473 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R10 R11 R19 R13 R21 1 -0.30319 -0.26923 0.25231 -0.23560 0.20205 R9 R23 D26 D106 R24 1 -0.17953 0.15179 0.14113 -0.13876 0.13779 RFO step: Lambda0=1.057293034D-06 Lambda=-2.59480841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242739 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00001 0.00000 -0.00018 -0.00018 2.03324 R2 2.62580 0.00016 0.00000 0.00047 0.00047 2.62628 R3 2.62576 -0.00007 0.00000 -0.00012 -0.00011 2.62565 R4 5.22103 0.00017 0.00000 0.00703 0.00703 5.22806 R5 5.06215 -0.00001 0.00000 -0.00228 -0.00229 5.05987 R6 5.25505 -0.00006 0.00000 -0.00494 -0.00495 5.25010 R7 2.03329 0.00007 0.00000 0.00005 0.00005 2.03334 R8 2.02988 0.00005 0.00000 0.00005 0.00005 2.02993 R9 5.05408 0.00000 0.00000 -0.00223 -0.00224 5.05184 R10 3.80922 -0.00003 0.00000 -0.00285 -0.00285 3.80637 R11 4.64148 -0.00001 0.00000 -0.00430 -0.00430 4.63718 R12 4.50972 0.00006 0.00000 -0.00286 -0.00285 4.50687 R13 4.63304 0.00001 0.00000 -0.00146 -0.00147 4.63157 R14 5.24951 -0.00006 0.00000 -0.00247 -0.00247 5.24704 R15 4.52444 -0.00004 0.00000 -0.00445 -0.00445 4.51999 R16 2.02987 0.00001 0.00000 0.00007 0.00008 2.02995 R17 2.03341 0.00002 0.00000 -0.00001 -0.00001 2.03340 R18 5.06402 0.00000 0.00000 -0.00451 -0.00451 5.05951 R19 3.81582 0.00011 0.00000 -0.00207 -0.00207 3.81375 R20 4.51232 0.00008 0.00000 -0.00214 -0.00214 4.51018 R21 4.64953 -0.00001 0.00000 -0.00569 -0.00569 4.64384 R22 5.27383 -0.00014 0.00000 -0.01196 -0.01196 5.26187 R23 4.52364 -0.00001 0.00000 -0.00341 -0.00340 4.52023 R24 4.64193 0.00007 0.00000 -0.00268 -0.00268 4.63926 R25 2.03286 -0.00001 0.00000 0.00012 0.00012 2.03298 R26 2.62573 0.00018 0.00000 0.00023 0.00024 2.62597 R27 2.62580 -0.00015 0.00000 -0.00034 -0.00034 2.62546 R28 2.03301 0.00010 0.00000 0.00017 0.00017 2.03318 R29 2.03008 0.00002 0.00000 -0.00021 -0.00021 2.02987 R30 2.03019 0.00000 0.00000 -0.00022 -0.00022 2.02997 R31 2.03328 0.00003 0.00000 0.00006 0.00006 2.03334 A1 2.05932 0.00005 0.00000 0.00161 0.00161 2.06093 A2 2.06011 0.00002 0.00000 0.00151 0.00151 2.06162 A3 1.50745 0.00003 0.00000 0.00145 0.00145 1.50891 A4 1.91132 0.00002 0.00000 -0.00160 -0.00160 1.90973 A5 1.51727 0.00001 0.00000 -0.00190 -0.00190 1.51537 A6 2.10751 -0.00005 0.00000 -0.00333 -0.00333 2.10419 A7 1.67772 -0.00004 0.00000 -0.00038 -0.00038 1.67734 A8 1.86530 -0.00003 0.00000 0.00052 0.00052 1.86583 A9 1.86466 0.00005 0.00000 0.00148 0.00146 1.86612 A10 1.03713 0.00001 0.00000 0.00186 0.00186 1.03900 A11 0.95413 0.00002 0.00000 0.00363 0.00363 0.95776 A12 2.07482 0.00000 0.00000 0.00079 0.00079 2.07561 A13 2.07607 -0.00001 0.00000 -0.00166 -0.00165 2.07441 A14 1.46369 -0.00002 0.00000 0.00022 0.00022 1.46391 A15 1.77540 0.00002 0.00000 0.00205 0.00204 1.77745 A16 2.22003 0.00004 0.00000 0.00256 0.00255 2.22258 A17 1.98579 0.00001 0.00000 -0.00010 -0.00010 1.98569 A18 2.28677 0.00005 0.00000 0.00093 0.00093 2.28769 A19 1.51532 0.00001 0.00000 0.00170 0.00170 1.51702 A20 1.49417 0.00000 0.00000 -0.00104 -0.00104 1.49313 A21 1.44582 -0.00005 0.00000 -0.00287 -0.00287 1.44295 A22 2.14976 -0.00002 0.00000 -0.00115 -0.00115 2.14861 A23 0.85274 0.00005 0.00000 0.00022 0.00023 0.85297 A24 0.85988 0.00003 0.00000 0.00108 0.00109 0.86097 A25 0.76157 0.00004 0.00000 0.00066 0.00066 0.76223 A26 2.07695 0.00002 0.00000 -0.00170 -0.00170 2.07525 A27 2.07180 0.00002 0.00000 0.00237 0.00238 2.07418 A28 1.46010 0.00002 0.00000 0.00114 0.00113 1.46124 A29 2.22379 -0.00002 0.00000 0.00064 0.00063 2.22442 A30 1.98623 0.00002 0.00000 0.00018 0.00018 1.98642 A31 2.14390 -0.00007 0.00000 -0.00037 -0.00038 2.14353 A32 1.43433 -0.00006 0.00000 0.00004 0.00004 1.43437 A33 2.28645 -0.00006 0.00000 0.00035 0.00034 2.28679 A34 1.48696 0.00000 0.00000 0.00124 0.00124 1.48820 A35 1.52575 -0.00004 0.00000 -0.00234 -0.00234 1.52341 A36 0.85890 -0.00003 0.00000 0.00108 0.00108 0.85998 A37 0.85077 -0.00003 0.00000 0.00059 0.00060 0.85136 A38 0.76040 0.00001 0.00000 0.00106 0.00106 0.76146 A39 0.93618 0.00000 0.00000 -0.00021 -0.00021 0.93597 A40 1.03958 0.00000 0.00000 -0.00097 -0.00097 1.03861 A41 1.91126 -0.00004 0.00000 -0.00055 -0.00056 1.91070 A42 1.68099 0.00003 0.00000 -0.00020 -0.00020 1.68079 A43 1.04020 0.00000 0.00000 -0.00136 -0.00136 1.03885 A44 0.96092 -0.00002 0.00000 -0.00276 -0.00276 0.95816 A45 1.51704 -0.00005 0.00000 -0.00076 -0.00076 1.51628 A46 1.86670 0.00003 0.00000 -0.00074 -0.00074 1.86596 A47 1.91993 -0.00006 0.00000 -0.00345 -0.00345 1.91648 A48 1.67484 0.00001 0.00000 0.00132 0.00131 1.67615 A49 1.52702 -0.00007 0.00000 -0.00417 -0.00417 1.52285 A50 1.86544 0.00000 0.00000 -0.00083 -0.00084 1.86459 A51 2.06433 -0.00001 0.00000 -0.00164 -0.00165 2.06269 A52 2.06589 -0.00003 0.00000 -0.00183 -0.00183 2.06406 A53 2.09984 0.00003 0.00000 0.00256 0.00256 2.10240 A54 0.76122 0.00003 0.00000 0.00049 0.00049 0.76171 A55 2.22514 -0.00003 0.00000 0.00011 0.00010 2.22524 A56 1.51944 -0.00001 0.00000 0.00031 0.00031 1.51975 A57 1.43652 0.00004 0.00000 -0.00163 -0.00163 1.43489 A58 1.50069 -0.00005 0.00000 -0.00288 -0.00288 1.49781 A59 2.13892 0.00006 0.00000 0.00017 0.00016 2.13908 A60 2.07865 -0.00003 0.00000 -0.00162 -0.00162 2.07703 A61 2.07176 -0.00001 0.00000 0.00223 0.00223 2.07400 A62 1.98576 0.00006 0.00000 0.00011 0.00011 1.98587 A63 1.28821 -0.00002 0.00000 -0.00229 -0.00229 1.28592 A64 0.85928 0.00000 0.00000 0.00005 0.00005 0.85934 A65 0.85006 -0.00001 0.00000 0.00106 0.00106 0.85112 A66 1.46077 0.00004 0.00000 0.00036 0.00036 1.46114 A67 2.29172 -0.00009 0.00000 -0.00204 -0.00204 2.28969 A68 0.76058 0.00001 0.00000 0.00059 0.00059 0.76117 A69 2.13550 0.00000 0.00000 0.00071 0.00071 2.13621 A70 1.49315 -0.00007 0.00000 -0.00106 -0.00105 1.49210 A71 2.22575 0.00001 0.00000 -0.00078 -0.00080 2.22495 A72 1.42651 0.00001 0.00000 0.00150 0.00150 1.42801 A73 1.52944 -0.00008 0.00000 -0.00381 -0.00382 1.52563 A74 2.07318 0.00002 0.00000 0.00181 0.00181 2.07499 A75 2.07744 -0.00001 0.00000 -0.00105 -0.00105 2.07639 A76 1.98471 0.00004 0.00000 0.00143 0.00143 1.98614 D1 0.31704 0.00004 0.00000 0.00317 0.00318 0.32022 D2 2.86924 0.00005 0.00000 0.00139 0.00139 2.87063 D3 -2.02159 -0.00001 0.00000 0.00161 0.00161 -2.01998 D4 -1.58670 0.00003 0.00000 0.00071 0.00072 -1.58598 D5 -1.59974 -0.00001 0.00000 -0.00241 -0.00241 -1.60215 D6 3.09779 0.00009 0.00000 0.00286 0.00285 3.10065 D7 -0.63320 0.00010 0.00000 0.00107 0.00107 -0.63212 D8 0.75916 0.00005 0.00000 0.00129 0.00129 0.76045 D9 1.19406 0.00008 0.00000 0.00040 0.00039 1.19445 D10 1.18102 0.00004 0.00000 -0.00272 -0.00273 1.17828 D11 2.34060 0.00005 0.00000 0.00163 0.00163 2.34223 D12 -1.39040 0.00005 0.00000 -0.00015 -0.00015 -1.39055 D13 0.00196 0.00000 0.00000 0.00007 0.00007 0.00203 D14 0.43686 0.00004 0.00000 -0.00083 -0.00083 0.43603 D15 0.42382 0.00000 0.00000 -0.00395 -0.00396 0.41986 D16 1.98590 0.00005 0.00000 0.00179 0.00179 1.98769 D17 -1.74509 0.00006 0.00000 0.00001 0.00001 -1.74509 D18 -0.35273 0.00001 0.00000 0.00022 0.00023 -0.35251 D19 0.08216 0.00004 0.00000 -0.00067 -0.00067 0.08149 D20 0.06912 0.00000 0.00000 -0.00379 -0.00380 0.06532 D21 -2.86112 -0.00007 0.00000 -0.00558 -0.00558 -2.86670 D22 -0.31183 0.00006 0.00000 -0.00396 -0.00396 -0.31579 D23 2.02292 0.00002 0.00000 -0.00192 -0.00192 2.02100 D24 1.62107 0.00001 0.00000 -0.00456 -0.00456 1.61651 D25 0.64147 -0.00013 0.00000 -0.00528 -0.00528 0.63620 D26 -3.09243 0.00000 0.00000 -0.00366 -0.00365 -3.09608 D27 -0.75767 -0.00004 0.00000 -0.00162 -0.00162 -0.75929 D28 -1.15953 -0.00004 0.00000 -0.00426 -0.00426 -1.16378 D29 1.76494 -0.00014 0.00000 -0.00865 -0.00866 1.75628 D30 -1.96896 -0.00001 0.00000 -0.00703 -0.00703 -1.97599 D31 0.36579 -0.00006 0.00000 -0.00499 -0.00500 0.36080 D32 -0.03606 -0.00006 0.00000 -0.00763 -0.00764 -0.04370 D33 3.08571 0.00002 0.00000 0.00608 0.00608 3.09179 D34 -1.13414 0.00006 0.00000 0.00825 0.00825 -1.12589 D35 -1.18641 0.00002 0.00000 0.00251 0.00251 -1.18390 D36 -1.64743 0.00002 0.00000 0.00255 0.00256 -1.64487 D37 -2.45537 -0.00003 0.00000 -0.00466 -0.00466 -2.46002 D38 -1.42652 -0.00002 0.00000 -0.00436 -0.00436 -1.43088 D39 2.13603 0.00003 0.00000 0.00092 0.00092 2.13695 D40 -1.99060 0.00001 0.00000 -0.00112 -0.00112 -1.99172 D41 1.68800 -0.00007 0.00000 -0.00570 -0.00570 1.68230 D42 2.71685 -0.00005 0.00000 -0.00540 -0.00541 2.71144 D43 -0.00378 -0.00001 0.00000 -0.00013 -0.00013 -0.00391 D44 2.15277 -0.00002 0.00000 -0.00216 -0.00217 2.15060 D45 2.54849 -0.00006 0.00000 -0.00869 -0.00869 2.53980 D46 -2.70585 -0.00005 0.00000 -0.00839 -0.00839 -2.71424 D47 0.85670 0.00000 0.00000 -0.00311 -0.00311 0.85359 D48 3.01325 -0.00002 0.00000 -0.00515 -0.00515 3.00810 D49 -0.39074 -0.00002 0.00000 -0.00179 -0.00179 -0.39253 D50 -0.84684 -0.00004 0.00000 -0.00321 -0.00321 -0.85005 D51 -2.15255 0.00003 0.00000 0.00222 0.00222 -2.15033 D52 -0.00379 -0.00001 0.00000 -0.00013 -0.00013 -0.00392 D53 -2.54424 -0.00003 0.00000 -0.00352 -0.00352 -2.54776 D54 -3.00034 -0.00004 0.00000 -0.00494 -0.00494 -3.00528 D55 1.97714 0.00002 0.00000 0.00049 0.00049 1.97763 D56 -2.15729 -0.00001 0.00000 -0.00186 -0.00186 -2.15915 D57 -3.08443 -0.00006 0.00000 -0.00712 -0.00711 -3.09154 D58 2.74265 -0.00008 0.00000 -0.00854 -0.00853 2.73412 D59 1.43695 -0.00001 0.00000 -0.00310 -0.00310 1.43385 D60 -2.69748 -0.00005 0.00000 -0.00545 -0.00545 -2.70293 D61 -2.05576 -0.00005 0.00000 -0.00684 -0.00684 -2.06260 D62 -2.51186 -0.00007 0.00000 -0.00826 -0.00826 -2.52012 D63 2.46562 0.00000 0.00000 -0.00282 -0.00283 2.46279 D64 -1.66881 -0.00003 0.00000 -0.00518 -0.00518 -1.67399 D65 0.89511 0.00000 0.00000 0.00155 0.00155 0.89666 D66 0.39091 0.00006 0.00000 0.00184 0.00184 0.39275 D67 0.84872 0.00007 0.00000 0.00270 0.00270 0.85142 D68 2.13585 0.00005 0.00000 0.00344 0.00344 2.13929 D69 -0.01123 0.00008 0.00000 0.00587 0.00588 -0.00536 D70 2.53659 0.00008 0.00000 0.00640 0.00640 2.54299 D71 2.99440 0.00010 0.00000 0.00725 0.00725 3.00165 D72 -2.00166 0.00008 0.00000 0.00800 0.00800 -1.99366 D73 2.13445 0.00010 0.00000 0.01043 0.01043 2.14488 D74 2.07805 -0.00001 0.00000 -0.00118 -0.00118 2.07687 D75 2.53587 0.00001 0.00000 -0.00033 -0.00033 2.53554 D76 -2.46019 -0.00001 0.00000 0.00042 0.00042 -2.45977 D77 1.67591 0.00001 0.00000 0.00285 0.00285 1.67876 D78 3.10650 0.00004 0.00000 -0.00052 -0.00052 3.10599 D79 -2.71887 0.00006 0.00000 0.00034 0.00034 -2.71853 D80 -1.43174 0.00003 0.00000 0.00108 0.00108 -1.43066 D81 2.70436 0.00006 0.00000 0.00351 0.00352 2.70788 D82 -2.02079 -0.00002 0.00000 -0.00227 -0.00227 -2.02306 D83 -0.91274 0.00001 0.00000 0.00404 0.00403 -0.90871 D84 0.42447 -0.00002 0.00000 -0.00535 -0.00535 0.41912 D85 2.35590 -0.00010 0.00000 -0.00644 -0.00644 2.34946 D86 -1.37600 -0.00004 0.00000 -0.00509 -0.00509 -1.38109 D87 0.07292 -0.00004 0.00000 -0.00750 -0.00749 0.06543 D88 2.00435 -0.00012 0.00000 -0.00859 -0.00858 1.99577 D89 -1.72755 -0.00006 0.00000 -0.00724 -0.00723 -1.73478 D90 -1.60942 0.00004 0.00000 -0.00144 -0.00144 -1.61087 D91 0.32201 -0.00004 0.00000 -0.00253 -0.00253 0.31947 D92 2.87330 0.00002 0.00000 -0.00118 -0.00118 2.87211 D93 1.18234 0.00001 0.00000 -0.00472 -0.00472 1.17762 D94 3.11377 -0.00007 0.00000 -0.00581 -0.00581 3.10796 D95 -0.61813 -0.00001 0.00000 -0.00446 -0.00446 -0.62259 D96 0.00197 0.00000 0.00000 0.00007 0.00007 0.00203 D97 -0.39554 -0.00004 0.00000 -0.00502 -0.00502 -0.40056 D98 1.39205 -0.00001 0.00000 -0.00176 -0.00176 1.39028 D99 -2.34171 0.00009 0.00000 0.00269 0.00269 -2.33902 D100 0.35834 0.00002 0.00000 0.00055 0.00055 0.35889 D101 -0.03917 -0.00002 0.00000 -0.00454 -0.00454 -0.04370 D102 1.74842 0.00001 0.00000 -0.00128 -0.00128 1.74714 D103 -1.98534 0.00011 0.00000 0.00317 0.00317 -1.98217 D104 2.03008 -0.00003 0.00000 -0.00144 -0.00144 2.02864 D105 1.63258 -0.00008 0.00000 -0.00653 -0.00653 1.62605 D106 -2.86302 -0.00005 0.00000 -0.00327 -0.00327 -2.86629 D107 -0.31359 0.00005 0.00000 0.00118 0.00118 -0.31242 D108 -0.76137 -0.00001 0.00000 0.00180 0.00180 -0.75957 D109 -1.15888 -0.00005 0.00000 -0.00329 -0.00328 -1.16216 D110 0.62871 -0.00002 0.00000 -0.00003 -0.00003 0.62868 D111 -3.10505 0.00008 0.00000 0.00442 0.00442 -3.10063 D112 -0.86009 -0.00003 0.00000 -0.00005 -0.00004 -0.86013 D113 -0.55214 -0.00001 0.00000 -0.00325 -0.00324 -0.55538 D114 1.38743 -0.00005 0.00000 -0.00030 -0.00030 1.38713 D115 -2.31450 -0.00003 0.00000 0.00037 0.00037 -2.31413 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014785 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-1.247956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236351 -2.140808 -0.298603 2 1 0 -0.001426 -1.092940 -0.354156 3 6 0 1.550902 -2.526643 -0.532134 4 1 0 2.330167 -1.787889 -0.463123 5 1 0 1.861621 -3.512398 -0.239501 6 6 0 -0.801672 -3.055568 -0.426069 7 1 0 -0.637076 -4.073091 -0.123633 8 1 0 -1.812628 -2.717113 -0.280281 9 6 0 0.504709 -3.783897 -2.646711 10 1 0 0.749433 -4.830410 -2.599010 11 6 0 1.536565 -2.862072 -2.518203 12 1 0 2.549974 -3.188358 -2.673530 13 1 0 1.360150 -1.843204 -2.809067 14 6 0 -0.811440 -3.404785 -2.413752 15 1 0 -1.126729 -2.419569 -2.703369 16 1 0 -1.587534 -4.146858 -2.482858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075942 0.000000 3 C 1.389766 2.120590 0.000000 4 H 2.129715 2.435396 1.075999 0.000000 5 H 2.127499 3.055792 1.074194 1.800965 0.000000 6 C 1.389433 2.120725 2.413631 3.378875 2.708621 7 H 2.127724 3.055895 2.710281 3.760577 2.563453 8 H 2.128563 2.433896 3.378320 4.249664 3.759554 9 C 2.878431 3.571166 2.673320 3.476262 2.776612 10 H 3.576183 4.424008 3.197135 4.039514 2.922567 11 C 2.671591 3.190352 2.014246 2.450923 2.391875 12 H 3.477138 4.034838 2.453892 2.625933 2.550162 13 H 2.766572 2.905749 2.384932 2.539182 3.104892 14 C 2.677566 3.200420 3.145200 4.035964 3.447347 15 H 2.778236 2.923193 3.448976 4.167476 4.024320 16 H 3.481632 4.046422 4.034873 4.999245 4.163155 6 7 8 9 10 6 C 0.000000 7 H 1.074203 0.000000 8 H 1.076030 1.801427 0.000000 9 C 2.677376 2.784462 3.479665 0.000000 10 H 3.205880 2.936569 4.050517 1.075805 0.000000 11 C 3.143536 3.453296 4.030683 1.389605 2.121430 12 H 4.037604 4.176364 4.998201 2.130374 2.437998 13 H 3.438311 4.021551 4.150302 2.127071 3.056224 14 C 2.018151 2.392004 2.454989 1.389332 2.122040 15 H 2.386683 3.103053 2.535813 2.127485 3.056637 16 H 2.457413 2.544554 2.635562 2.129805 2.437653 11 12 13 14 15 11 C 0.000000 12 H 1.075912 0.000000 13 H 1.074158 1.800970 0.000000 14 C 2.412173 3.378377 2.703815 0.000000 15 H 2.706147 3.756338 2.554983 1.074214 0.000000 16 H 3.378154 4.251359 3.755274 1.075997 1.801249 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 1.412244 -0.009433 0.275504 2 1 0 1.802137 -0.009083 1.278317 3 6 0 0.982677 1.199012 -0.259830 4 1 0 1.313911 2.116464 0.194416 5 1 0 0.830968 1.271265 -1.320800 6 6 0 0.967081 -1.214561 -0.253668 7 1 0 0.817777 -1.292146 -1.314611 8 1 0 1.283764 -2.133069 0.208820 9 6 0 -1.412651 0.012098 -0.276648 10 1 0 -1.809451 0.019213 -1.276576 11 6 0 -0.963365 1.212709 0.259709 12 1 0 -1.283854 2.136754 -0.188640 13 1 0 -0.802443 1.278482 1.319706 14 6 0 -0.986292 -1.199346 0.253319 15 1 0 -0.831854 -1.276324 1.313583 16 1 0 -1.319116 -2.114430 -0.204525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906216 4.0417166 2.4737355 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 231.8348259469 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) = -231.619311365 A.U. after 11 cycles Convg = 0.3438D-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 -0.000456949 0.000091745 -0.000486784 2 1 -0.000027588 -0.000002065 0.000078688 3 6 0.000122788 -0.000084086 0.000177166 4 1 0.000055283 0.000015105 0.000110839 5 1 0.000018447 -0.000144140 -0.000118381 6 6 0.000260074 0.000281399 0.001024745 7 1 0.000069971 -0.000112304 -0.000219179 8 1 -0.000086124 -0.000176436 0.000021226 9 6 -0.000413340 -0.000028952 -0.000042779 10 1 -0.000073130 -0.000015346 0.000069213 11 6 0.000125307 0.000264970 0.000204453 12 1 0.000085489 -0.000069294 0.000075845 13 1 0.000036290 -0.000007910 -0.000370215 14 6 0.000278582 -0.000008095 -0.000491258 15 1 0.000048889 -0.000016681 -0.000141498 16 1 -0.000043988 0.000012091 0.000107918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024745 RMS 0.000236739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179854 RMS 0.000043193 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00939 0.00505 0.00908 0.01478 0.02533 Eigenvalues --- 0.02867 0.03345 0.03615 0.03676 0.04087 Eigenvalues --- 0.04183 0.04364 0.04470 0.04875 0.05106 Eigenvalues --- 0.05110 0.05493 0.05990 0.06141 0.06234 Eigenvalues --- 0.07170 0.07271 0.07839 0.09612 0.10140 Eigenvalues --- 0.10484 0.11327 0.13629 0.23471 0.25145 Eigenvalues --- 0.25557 0.27211 0.27771 0.27961 0.28886 Eigenvalues --- 0.28937 0.32320 0.32503 0.33215 0.34471 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R10 R11 R19 R13 R21 1 -0.31899 -0.28878 0.25667 -0.24336 0.19496 R9 D106 R23 R15 R12 1 -0.18620 -0.14912 0.14889 -0.14704 -0.14400 RFO step: Lambda0=5.099433643D-06 Lambda=-1.42417734D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196700 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00000 0.00000 -0.00009 -0.00009 2.03315 R2 2.62628 0.00014 0.00000 -0.00105 -0.00105 2.62522 R3 2.62565 -0.00014 0.00000 0.00026 0.00026 2.62591 R4 5.22806 0.00013 0.00000 0.00676 0.00676 5.23482 R5 5.05987 -0.00003 0.00000 -0.00182 -0.00183 5.05804 R6 5.25010 -0.00004 0.00000 0.00057 0.00057 5.25067 R7 2.03334 0.00006 0.00000 0.00011 0.00011 2.03345 R8 2.02993 0.00005 0.00000 0.00013 0.00014 2.03007 R9 5.05184 0.00003 0.00000 0.00653 0.00652 5.05837 R10 3.80637 -0.00003 0.00000 0.00985 0.00985 3.81622 R11 4.63718 -0.00001 0.00000 0.00767 0.00768 4.64486 R12 4.50687 0.00009 0.00000 0.00594 0.00594 4.51281 R13 4.63157 0.00001 0.00000 0.00913 0.00914 4.64071 R14 5.24704 0.00001 0.00000 0.00301 0.00301 5.25004 R15 4.51999 -0.00002 0.00000 0.00307 0.00307 4.52306 R16 2.02995 0.00001 0.00000 0.00002 0.00002 2.02997 R17 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 R18 5.05951 0.00003 0.00000 -0.00055 -0.00056 5.05895 R19 3.81375 0.00015 0.00000 -0.00033 -0.00033 3.81343 R20 4.51018 0.00014 0.00000 0.00402 0.00402 4.51420 R21 4.64384 0.00006 0.00000 -0.00228 -0.00228 4.64155 R22 5.26187 -0.00007 0.00000 -0.00720 -0.00720 5.25467 R23 4.52023 0.00003 0.00000 -0.00219 -0.00219 4.51805 R24 4.63926 0.00010 0.00000 0.00132 0.00132 4.64058 R25 2.03298 0.00000 0.00000 0.00009 0.00009 2.03307 R26 2.62597 0.00018 0.00000 -0.00074 -0.00074 2.62524 R27 2.62546 -0.00018 0.00000 0.00054 0.00054 2.62600 R28 2.03318 0.00008 0.00000 0.00023 0.00023 2.03341 R29 2.02987 0.00001 0.00000 0.00005 0.00005 2.02991 R30 2.02997 -0.00002 0.00000 -0.00005 -0.00005 2.02992 R31 2.03334 -0.00002 0.00000 0.00005 0.00005 2.03339 A1 2.06093 0.00002 0.00000 0.00140 0.00140 2.06232 A2 2.06162 0.00001 0.00000 0.00110 0.00110 2.06272 A3 1.50891 0.00002 0.00000 0.00230 0.00231 1.51121 A4 1.90973 0.00001 0.00000 -0.00051 -0.00052 1.90921 A5 1.51537 0.00002 0.00000 -0.00049 -0.00050 1.51487 A6 2.10419 0.00000 0.00000 -0.00117 -0.00117 2.10301 A7 1.67734 -0.00003 0.00000 0.00234 0.00235 1.67969 A8 1.86583 -0.00004 0.00000 0.00273 0.00273 1.86856 A9 1.86612 0.00005 0.00000 0.00122 0.00121 1.86733 A10 1.03900 -0.00001 0.00000 0.00101 0.00101 1.04001 A11 0.95776 -0.00002 0.00000 0.00201 0.00201 0.95977 A12 2.07561 0.00001 0.00000 0.00111 0.00111 2.07672 A13 2.07441 0.00000 0.00000 0.00049 0.00049 2.07490 A14 1.46391 -0.00004 0.00000 -0.00185 -0.00185 1.46206 A15 1.77745 -0.00001 0.00000 -0.00110 -0.00110 1.77635 A16 2.22258 0.00001 0.00000 -0.00182 -0.00183 2.22075 A17 1.98569 -0.00001 0.00000 0.00085 0.00085 1.98653 A18 2.28769 0.00004 0.00000 -0.00077 -0.00077 2.28692 A19 1.51702 0.00000 0.00000 0.00166 0.00166 1.51868 A20 1.49313 0.00002 0.00000 -0.00084 -0.00084 1.49229 A21 1.44295 -0.00003 0.00000 -0.00401 -0.00401 1.43894 A22 2.14861 -0.00002 0.00000 -0.00420 -0.00420 2.14441 A23 0.85297 0.00005 0.00000 -0.00149 -0.00149 0.85148 A24 0.86097 0.00002 0.00000 -0.00092 -0.00092 0.86005 A25 0.76223 0.00002 0.00000 -0.00103 -0.00102 0.76121 A26 2.07525 0.00004 0.00000 -0.00089 -0.00089 2.07436 A27 2.07418 0.00002 0.00000 0.00160 0.00160 2.07578 A28 1.46124 0.00001 0.00000 0.00050 0.00050 1.46174 A29 2.22442 -0.00004 0.00000 -0.00049 -0.00050 2.22392 A30 1.98642 0.00000 0.00000 -0.00017 -0.00017 1.98624 A31 2.14353 -0.00008 0.00000 -0.00144 -0.00144 2.14209 A32 1.43437 -0.00005 0.00000 -0.00019 -0.00019 1.43418 A33 2.28679 -0.00006 0.00000 0.00139 0.00138 2.28817 A34 1.48820 0.00001 0.00000 0.00266 0.00266 1.49086 A35 1.52341 -0.00002 0.00000 -0.00043 -0.00043 1.52298 A36 0.85998 -0.00006 0.00000 0.00010 0.00010 0.86008 A37 0.85136 -0.00005 0.00000 -0.00003 -0.00003 0.85133 A38 0.76146 -0.00002 0.00000 -0.00005 -0.00005 0.76140 A39 0.93597 -0.00001 0.00000 -0.00109 -0.00109 0.93488 A40 1.03861 0.00000 0.00000 -0.00162 -0.00162 1.03698 A41 1.91070 -0.00002 0.00000 0.00201 0.00201 1.91271 A42 1.68079 0.00002 0.00000 -0.00142 -0.00142 1.67937 A43 1.03885 0.00000 0.00000 -0.00147 -0.00147 1.03738 A44 0.95816 0.00000 0.00000 -0.00229 -0.00229 0.95587 A45 1.51628 -0.00003 0.00000 0.00227 0.00227 1.51854 A46 1.86596 0.00004 0.00000 -0.00144 -0.00144 1.86452 A47 1.91648 -0.00003 0.00000 -0.00064 -0.00064 1.91584 A48 1.67615 -0.00001 0.00000 0.00192 0.00192 1.67806 A49 1.52285 -0.00004 0.00000 -0.00099 -0.00099 1.52186 A50 1.86459 -0.00001 0.00000 0.00032 0.00031 1.86491 A51 2.06269 0.00000 0.00000 -0.00049 -0.00050 2.06219 A52 2.06406 -0.00001 0.00000 -0.00120 -0.00120 2.06286 A53 2.10240 0.00001 0.00000 0.00206 0.00206 2.10446 A54 0.76171 0.00002 0.00000 -0.00084 -0.00084 0.76087 A55 2.22524 -0.00002 0.00000 -0.00172 -0.00172 2.22352 A56 1.51975 -0.00001 0.00000 0.00093 0.00093 1.52069 A57 1.43489 0.00006 0.00000 -0.00231 -0.00231 1.43258 A58 1.49781 -0.00004 0.00000 -0.00191 -0.00191 1.49590 A59 2.13908 0.00008 0.00000 -0.00203 -0.00203 2.13705 A60 2.07703 -0.00001 0.00000 -0.00027 -0.00028 2.07675 A61 2.07400 -0.00004 0.00000 0.00164 0.00164 2.07563 A62 1.98587 0.00003 0.00000 0.00048 0.00048 1.98635 A63 1.28592 -0.00004 0.00000 -0.00030 -0.00030 1.28562 A64 0.85934 -0.00001 0.00000 0.00019 0.00019 0.85953 A65 0.85112 -0.00003 0.00000 0.00058 0.00058 0.85170 A66 1.46114 0.00004 0.00000 0.00092 0.00092 1.46205 A67 2.28969 -0.00007 0.00000 -0.00081 -0.00081 2.28888 A68 0.76117 -0.00001 0.00000 0.00000 0.00000 0.76117 A69 2.13621 0.00001 0.00000 0.00311 0.00311 2.13932 A70 1.49210 -0.00004 0.00000 -0.00025 -0.00025 1.49185 A71 2.22495 -0.00001 0.00000 -0.00042 -0.00043 2.22452 A72 1.42801 0.00003 0.00000 0.00386 0.00386 1.43187 A73 1.52563 -0.00005 0.00000 -0.00218 -0.00218 1.52344 A74 2.07499 0.00000 0.00000 0.00079 0.00079 2.07578 A75 2.07639 0.00000 0.00000 -0.00145 -0.00145 2.07494 A76 1.98614 0.00002 0.00000 0.00019 0.00019 1.98633 D1 0.32022 0.00001 0.00000 -0.00258 -0.00258 0.31763 D2 2.87063 0.00003 0.00000 0.00215 0.00215 2.87278 D3 -2.01998 -0.00002 0.00000 -0.00085 -0.00085 -2.02083 D4 -1.58598 0.00001 0.00000 -0.00246 -0.00246 -1.58844 D5 -1.60215 -0.00001 0.00000 -0.00466 -0.00466 -1.60681 D6 3.10065 0.00008 0.00000 0.00177 0.00176 3.10241 D7 -0.63212 0.00009 0.00000 0.00650 0.00650 -0.62563 D8 0.76045 0.00005 0.00000 0.00350 0.00350 0.76395 D9 1.19445 0.00008 0.00000 0.00189 0.00189 1.19634 D10 1.17828 0.00005 0.00000 -0.00031 -0.00031 1.17797 D11 2.34223 0.00002 0.00000 -0.00115 -0.00115 2.34107 D12 -1.39055 0.00003 0.00000 0.00358 0.00358 -1.38697 D13 0.00203 -0.00001 0.00000 0.00058 0.00058 0.00261 D14 0.43603 0.00002 0.00000 -0.00103 -0.00103 0.43500 D15 0.41986 0.00000 0.00000 -0.00323 -0.00323 0.41663 D16 1.98769 0.00002 0.00000 -0.00112 -0.00113 1.98656 D17 -1.74509 0.00003 0.00000 0.00361 0.00361 -1.74148 D18 -0.35251 -0.00001 0.00000 0.00061 0.00061 -0.35190 D19 0.08149 0.00002 0.00000 -0.00100 -0.00100 0.08049 D20 0.06532 -0.00001 0.00000 -0.00320 -0.00320 0.06212 D21 -2.86670 -0.00004 0.00000 -0.00370 -0.00370 -2.87040 D22 -0.31579 0.00008 0.00000 -0.00278 -0.00278 -0.31857 D23 2.02100 0.00002 0.00000 -0.00017 -0.00018 2.02083 D24 1.61651 0.00003 0.00000 -0.00223 -0.00223 1.61428 D25 0.63620 -0.00011 0.00000 -0.00811 -0.00811 0.62809 D26 -3.09608 0.00001 0.00000 -0.00719 -0.00719 -3.10327 D27 -0.75929 -0.00004 0.00000 -0.00459 -0.00458 -0.76387 D28 -1.16378 -0.00004 0.00000 -0.00664 -0.00664 -1.17042 D29 1.75628 -0.00009 0.00000 -0.00751 -0.00752 1.74877 D30 -1.97599 0.00003 0.00000 -0.00659 -0.00660 -1.98259 D31 0.36080 -0.00003 0.00000 -0.00399 -0.00399 0.35681 D32 -0.04370 -0.00002 0.00000 -0.00604 -0.00605 -0.04974 D33 3.09179 -0.00002 0.00000 0.00460 0.00460 3.09639 D34 -1.12589 0.00000 0.00000 0.00659 0.00659 -1.11930 D35 -1.18390 -0.00001 0.00000 0.00207 0.00207 -1.18183 D36 -1.64487 -0.00001 0.00000 0.00229 0.00229 -1.64258 D37 -2.46002 -0.00001 0.00000 -0.00275 -0.00275 -2.46278 D38 -1.43088 0.00000 0.00000 -0.00312 -0.00312 -1.43400 D39 2.13695 0.00003 0.00000 0.00140 0.00140 2.13835 D40 -1.99172 0.00004 0.00000 -0.00009 -0.00009 -1.99181 D41 1.68230 -0.00002 0.00000 -0.00528 -0.00528 1.67702 D42 2.71144 -0.00001 0.00000 -0.00565 -0.00565 2.70580 D43 -0.00391 0.00002 0.00000 -0.00112 -0.00112 -0.00503 D44 2.15060 0.00003 0.00000 -0.00261 -0.00261 2.14799 D45 2.53980 -0.00001 0.00000 -0.00662 -0.00661 2.53319 D46 -2.71424 -0.00001 0.00000 -0.00699 -0.00699 -2.72123 D47 0.85359 0.00002 0.00000 -0.00246 -0.00246 0.85113 D48 3.00810 0.00004 0.00000 -0.00395 -0.00395 3.00415 D49 -0.39253 0.00000 0.00000 -0.00223 -0.00223 -0.39476 D50 -0.85005 -0.00001 0.00000 -0.00336 -0.00335 -0.85341 D51 -2.15033 0.00003 0.00000 0.00020 0.00020 -2.15012 D52 -0.00392 0.00002 0.00000 -0.00112 -0.00111 -0.00503 D53 -2.54776 0.00000 0.00000 -0.00164 -0.00164 -2.54940 D54 -3.00528 -0.00001 0.00000 -0.00277 -0.00277 -3.00805 D55 1.97763 0.00002 0.00000 0.00079 0.00079 1.97842 D56 -2.15915 0.00002 0.00000 -0.00053 -0.00053 -2.15967 D57 -3.09154 -0.00002 0.00000 -0.00502 -0.00502 -3.09657 D58 2.73412 -0.00002 0.00000 -0.00615 -0.00615 2.72797 D59 1.43385 0.00001 0.00000 -0.00259 -0.00259 1.43126 D60 -2.70293 0.00000 0.00000 -0.00391 -0.00391 -2.70684 D61 -2.06260 -0.00002 0.00000 -0.00529 -0.00530 -2.06790 D62 -2.52012 -0.00003 0.00000 -0.00642 -0.00642 -2.52655 D63 2.46279 0.00001 0.00000 -0.00286 -0.00286 2.45993 D64 -1.67399 0.00000 0.00000 -0.00418 -0.00418 -1.67817 D65 0.89666 0.00001 0.00000 0.00373 0.00374 0.90040 D66 0.39275 0.00004 0.00000 0.00192 0.00191 0.39467 D67 0.85142 0.00005 0.00000 0.00209 0.00208 0.85350 D68 2.13929 0.00004 0.00000 0.00465 0.00465 2.14394 D69 -0.00536 0.00005 0.00000 0.00448 0.00449 -0.00087 D70 2.54299 0.00006 0.00000 0.00525 0.00525 2.54824 D71 3.00165 0.00006 0.00000 0.00542 0.00542 3.00707 D72 -1.99366 0.00005 0.00000 0.00798 0.00798 -1.98568 D73 2.14488 0.00006 0.00000 0.00781 0.00782 2.15270 D74 2.07687 -0.00001 0.00000 -0.00035 -0.00035 2.07652 D75 2.53554 0.00000 0.00000 -0.00018 -0.00018 2.53535 D76 -2.45977 -0.00001 0.00000 0.00238 0.00238 -2.45739 D77 1.67876 0.00000 0.00000 0.00221 0.00222 1.68098 D78 3.10599 0.00001 0.00000 -0.00046 -0.00047 3.10552 D79 -2.71853 0.00002 0.00000 -0.00029 -0.00030 -2.71883 D80 -1.43066 0.00001 0.00000 0.00227 0.00227 -1.42839 D81 2.70788 0.00002 0.00000 0.00210 0.00211 2.70998 D82 -2.02306 -0.00002 0.00000 -0.00141 -0.00141 -2.02447 D83 -0.90871 -0.00002 0.00000 0.00323 0.00323 -0.90548 D84 0.41912 -0.00001 0.00000 -0.00515 -0.00515 0.41397 D85 2.34946 -0.00005 0.00000 -0.00551 -0.00552 2.34395 D86 -1.38109 -0.00005 0.00000 -0.00199 -0.00199 -1.38307 D87 0.06543 -0.00001 0.00000 -0.00662 -0.00661 0.05882 D88 1.99577 -0.00005 0.00000 -0.00698 -0.00697 1.98880 D89 -1.73478 -0.00006 0.00000 -0.00345 -0.00345 -1.73822 D90 -1.61087 0.00003 0.00000 -0.00544 -0.00543 -1.61630 D91 0.31947 -0.00001 0.00000 -0.00580 -0.00580 0.31367 D92 2.87211 -0.00001 0.00000 -0.00227 -0.00227 2.86984 D93 1.17762 0.00003 0.00000 -0.00456 -0.00456 1.17306 D94 3.10796 -0.00001 0.00000 -0.00492 -0.00492 3.10304 D95 -0.62259 -0.00002 0.00000 -0.00140 -0.00139 -0.62398 D96 0.00203 -0.00001 0.00000 0.00058 0.00058 0.00261 D97 -0.40056 -0.00003 0.00000 -0.00374 -0.00374 -0.40430 D98 1.39028 0.00001 0.00000 0.00230 0.00230 1.39258 D99 -2.33902 0.00004 0.00000 0.00150 0.00150 -2.33753 D100 0.35889 -0.00001 0.00000 0.00016 0.00016 0.35905 D101 -0.04370 -0.00002 0.00000 -0.00416 -0.00416 -0.04786 D102 1.74714 0.00001 0.00000 0.00188 0.00188 1.74902 D103 -1.98217 0.00005 0.00000 0.00108 0.00108 -1.98109 D104 2.02864 -0.00002 0.00000 0.00161 0.00161 2.03025 D105 1.62605 -0.00004 0.00000 -0.00272 -0.00271 1.62334 D106 -2.86629 0.00000 0.00000 0.00333 0.00333 -2.86297 D107 -0.31242 0.00003 0.00000 0.00252 0.00252 -0.30989 D108 -0.75957 -0.00002 0.00000 0.00058 0.00059 -0.75898 D109 -1.16216 -0.00003 0.00000 -0.00374 -0.00373 -1.16589 D110 0.62868 0.00000 0.00000 0.00230 0.00231 0.63099 D111 -3.10063 0.00004 0.00000 0.00150 0.00151 -3.09912 D112 -0.86013 -0.00003 0.00000 0.00123 0.00124 -0.85890 D113 -0.55538 -0.00002 0.00000 -0.00196 -0.00196 -0.55734 D114 1.38713 -0.00003 0.00000 -0.00173 -0.00173 1.38540 D115 -2.31413 -0.00004 0.00000 0.00135 0.00135 -2.31277 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010811 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-4.584656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235264 -2.138965 -0.299546 2 1 0 -0.003962 -1.091468 -0.354983 3 6 0 1.549991 -2.524324 -0.529523 4 1 0 2.329530 -1.785757 -0.460681 5 1 0 1.860046 -3.510823 -0.238432 6 6 0 -0.800773 -3.056368 -0.425657 7 1 0 -0.631409 -4.073965 -0.126078 8 1 0 -1.812761 -2.722488 -0.276643 9 6 0 0.503674 -3.782692 -2.647737 10 1 0 0.746362 -4.829793 -2.601415 11 6 0 1.537793 -2.863863 -2.520193 12 1 0 2.550530 -3.194079 -2.672391 13 1 0 1.365739 -1.844292 -2.811301 14 6 0 -0.812351 -3.402801 -2.413642 15 1 0 -1.128554 -2.418181 -2.704187 16 1 0 -1.587752 -4.145745 -2.481590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.389208 2.120922 0.000000 4 H 2.129946 2.436882 1.076058 0.000000 5 H 2.127357 3.056369 1.074267 1.801573 0.000000 6 C 1.389570 2.121493 2.412458 3.378532 2.705835 7 H 2.127309 3.056366 2.706042 3.756996 2.556776 8 H 2.129655 2.436825 3.378065 4.250872 3.756654 9 C 2.878869 3.571709 2.676772 3.479183 2.778203 10 H 3.577761 4.425439 3.202147 4.044171 2.926373 11 C 2.674571 3.194765 2.019456 2.455758 2.393499 12 H 3.479097 4.039404 2.457954 2.631326 2.549755 13 H 2.770148 2.911413 2.388076 2.541207 3.105048 14 C 2.676599 3.199036 3.146790 4.037363 3.447450 15 H 2.778535 2.922949 3.451816 4.170326 4.025611 16 H 3.480211 4.044682 4.035469 4.999872 4.161994 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.076012 1.801320 0.000000 9 C 2.677082 2.780651 3.480229 0.000000 10 H 3.205087 2.932033 4.049001 1.075855 0.000000 11 C 3.145318 3.449865 4.034813 1.389215 2.120812 12 H 4.037080 4.169251 5.000032 2.129952 2.436313 13 H 3.442993 4.021252 4.159156 2.127747 3.056288 14 C 2.017978 2.390848 2.455690 1.389618 2.121591 15 H 2.388812 3.104098 2.540416 2.128202 3.056427 16 H 2.456205 2.543262 2.634024 2.129196 2.435234 11 12 13 14 15 11 C 0.000000 12 H 1.076032 0.000000 13 H 1.074184 1.801375 0.000000 14 C 2.413500 3.379273 2.707611 0.000000 15 H 2.709592 3.760145 2.561702 1.074187 0.000000 16 H 3.378423 4.250583 3.758791 1.076025 1.801358 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 1.412018 -0.009146 0.277416 2 1 0 1.801792 -0.010129 1.280225 3 6 0 0.985231 1.199177 -0.258969 4 1 0 1.315615 2.117029 0.195226 5 1 0 0.831945 1.270677 -1.319837 6 6 0 0.967705 -1.213215 -0.255228 7 1 0 0.815745 -1.286044 -1.316143 8 1 0 1.285979 -2.133734 0.202098 9 6 0 -1.413154 0.010658 -0.275665 10 1 0 -1.811224 0.015560 -1.275155 11 6 0 -0.966863 1.213098 0.258077 12 1 0 -1.286570 2.135310 -0.194867 13 1 0 -0.806256 1.283313 1.317863 14 6 0 -0.984798 -1.200332 0.254478 15 1 0 -0.831509 -1.278263 1.314811 16 1 0 -1.316350 -2.115157 -0.204870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899777 4.0366361 2.4718493 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 231.7766660728 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) = -231.619317555 A.U. after 10 cycles Convg = 0.3493D-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 0.000168655 -0.000035750 -0.000130540 2 1 -0.000020228 -0.000019846 0.000085142 3 6 -0.000086476 0.000106240 0.000393065 4 1 -0.000006208 -0.000045378 -0.000020993 5 1 -0.000013220 -0.000006668 -0.000095730 6 6 -0.000022312 -0.000077192 0.000078153 7 1 0.000024140 -0.000042428 0.000024098 8 1 -0.000046252 -0.000069401 -0.000059070 9 6 0.000242495 -0.000002676 -0.000038997 10 1 -0.000037739 0.000003068 0.000180570 11 6 -0.000141777 0.000022171 -0.000290132 12 1 -0.000008675 0.000010153 0.000066546 13 1 -0.000025261 -0.000043435 -0.000207096 14 6 0.000000226 0.000078882 0.000141304 15 1 0.000071557 0.000040205 -0.000077059 16 1 -0.000098926 0.000082053 -0.000049262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393065 RMS 0.000109254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106273 RMS 0.000024327 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 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01267 0.00641 0.00791 0.01439 0.02511 Eigenvalues --- 0.02870 0.03348 0.03617 0.03674 0.04081 Eigenvalues --- 0.04184 0.04361 0.04469 0.04871 0.05067 Eigenvalues --- 0.05105 0.05487 0.05985 0.06141 0.06230 Eigenvalues --- 0.07171 0.07270 0.07849 0.09624 0.10140 Eigenvalues --- 0.10492 0.11324 0.13624 0.23508 0.25131 Eigenvalues --- 0.25545 0.27215 0.27774 0.27977 0.28900 Eigenvalues --- 0.28948 0.32304 0.32510 0.33205 0.34485 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R10 R11 R21 R13 1 0.29354 -0.28340 -0.24583 0.23918 -0.20944 R24 R23 R9 R5 D22 1 0.18044 0.17153 -0.15523 0.13701 0.13327 RFO step: Lambda0=1.000123871D-06 Lambda=-2.08822076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041510 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00007 -0.00007 2.03308 R2 2.62522 -0.00010 0.00000 0.00031 0.00031 2.62553 R3 2.62591 0.00005 0.00000 -0.00052 -0.00052 2.62538 R4 5.23482 0.00004 0.00000 0.00164 0.00164 5.23646 R5 5.05804 -0.00001 0.00000 0.00108 0.00108 5.05912 R6 5.25067 0.00001 0.00000 -0.00165 -0.00165 5.24902 R7 2.03345 -0.00004 0.00000 -0.00010 -0.00010 2.03336 R8 2.03007 -0.00001 0.00000 -0.00011 -0.00011 2.02996 R9 5.05837 -0.00003 0.00000 -0.00159 -0.00159 5.05677 R10 3.81622 0.00008 0.00000 -0.00129 -0.00129 3.81493 R11 4.64486 0.00002 0.00000 -0.00207 -0.00207 4.64279 R12 4.51281 0.00010 0.00000 0.00072 0.00072 4.51353 R13 4.64071 0.00004 0.00000 -0.00110 -0.00110 4.63961 R14 5.25004 -0.00006 0.00000 -0.00247 -0.00247 5.24757 R15 4.52306 0.00002 0.00000 -0.00103 -0.00103 4.52202 R16 2.02997 0.00001 0.00000 0.00004 0.00004 2.03002 R17 2.03337 0.00003 0.00000 0.00000 0.00000 2.03337 R18 5.05895 0.00000 0.00000 0.00148 0.00148 5.06043 R19 3.81343 -0.00002 0.00000 0.00365 0.00365 3.81707 R20 4.51420 0.00004 0.00000 0.00141 0.00140 4.51561 R21 4.64155 -0.00001 0.00000 0.00257 0.00257 4.64412 R22 5.25467 0.00001 0.00000 -0.00076 -0.00076 5.25391 R23 4.51805 0.00001 0.00000 0.00168 0.00168 4.51973 R24 4.64058 -0.00003 0.00000 0.00194 0.00194 4.64252 R25 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R26 2.62524 -0.00011 0.00000 0.00025 0.00025 2.62549 R27 2.62600 0.00004 0.00000 -0.00053 -0.00053 2.62547 R28 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03332 R29 2.02991 -0.00003 0.00000 -0.00007 -0.00007 2.02985 R30 2.02992 -0.00001 0.00000 0.00002 0.00002 2.02994 R31 2.03339 0.00003 0.00000 0.00002 0.00002 2.03342 A1 2.06232 0.00000 0.00000 0.00028 0.00028 2.06260 A2 2.06272 -0.00001 0.00000 0.00024 0.00024 2.06296 A3 1.51121 0.00002 0.00000 0.00056 0.00056 1.51178 A4 1.90921 0.00000 0.00000 0.00046 0.00046 1.90967 A5 1.51487 0.00000 0.00000 0.00039 0.00039 1.51527 A6 2.10301 0.00001 0.00000 -0.00021 -0.00021 2.10280 A7 1.67969 0.00002 0.00000 -0.00073 -0.00073 1.67896 A8 1.86856 0.00000 0.00000 -0.00074 -0.00074 1.86782 A9 1.86733 -0.00002 0.00000 0.00054 0.00054 1.86787 A10 1.04001 -0.00002 0.00000 -0.00046 -0.00046 1.03954 A11 0.95977 -0.00004 0.00000 -0.00051 -0.00051 0.95925 A12 2.07672 0.00000 0.00000 0.00022 0.00022 2.07694 A13 2.07490 0.00002 0.00000 -0.00057 -0.00057 2.07432 A14 1.46206 0.00001 0.00000 0.00051 0.00051 1.46256 A15 1.77635 -0.00001 0.00000 0.00048 0.00048 1.77683 A16 2.22075 -0.00001 0.00000 0.00072 0.00072 2.22147 A17 1.98653 0.00000 0.00000 -0.00004 -0.00004 1.98650 A18 2.28692 -0.00003 0.00000 0.00038 0.00038 2.28730 A19 1.51868 -0.00001 0.00000 -0.00026 -0.00026 1.51841 A20 1.49229 0.00001 0.00000 0.00044 0.00044 1.49273 A21 1.43894 -0.00002 0.00000 0.00018 0.00018 1.43912 A22 2.14441 -0.00004 0.00000 0.00001 0.00001 2.14442 A23 0.85148 -0.00002 0.00000 0.00033 0.00033 0.85181 A24 0.86005 -0.00003 0.00000 0.00018 0.00018 0.86023 A25 0.76121 -0.00002 0.00000 0.00011 0.00011 0.76132 A26 2.07436 -0.00001 0.00000 0.00028 0.00028 2.07464 A27 2.07578 0.00003 0.00000 0.00073 0.00073 2.07651 A28 1.46174 -0.00002 0.00000 -0.00047 -0.00047 1.46127 A29 2.22392 0.00000 0.00000 -0.00108 -0.00108 2.22284 A30 1.98624 0.00000 0.00000 0.00047 0.00047 1.98671 A31 2.14209 0.00000 0.00000 -0.00094 -0.00094 2.14114 A32 1.43418 0.00002 0.00000 -0.00033 -0.00033 1.43385 A33 2.28817 -0.00001 0.00000 -0.00101 -0.00101 2.28716 A34 1.49086 0.00001 0.00000 -0.00030 -0.00030 1.49056 A35 1.52298 -0.00004 0.00000 -0.00106 -0.00106 1.52191 A36 0.86008 -0.00001 0.00000 -0.00037 -0.00037 0.85971 A37 0.85133 0.00002 0.00000 -0.00025 -0.00025 0.85108 A38 0.76140 0.00000 0.00000 -0.00025 -0.00025 0.76115 A39 0.93488 0.00000 0.00000 -0.00009 -0.00009 0.93479 A40 1.03698 0.00000 0.00000 0.00004 0.00004 1.03702 A41 1.91271 -0.00002 0.00000 -0.00065 -0.00065 1.91207 A42 1.67937 -0.00001 0.00000 0.00055 0.00055 1.67992 A43 1.03738 0.00000 0.00000 -0.00027 -0.00027 1.03711 A44 0.95587 0.00000 0.00000 -0.00024 -0.00024 0.95563 A45 1.51854 -0.00002 0.00000 -0.00080 -0.00080 1.51775 A46 1.86452 -0.00001 0.00000 0.00060 0.00060 1.86512 A47 1.91584 -0.00004 0.00000 -0.00079 -0.00079 1.91505 A48 1.67806 0.00002 0.00000 -0.00012 -0.00012 1.67795 A49 1.52186 -0.00004 0.00000 -0.00082 -0.00082 1.52104 A50 1.86491 0.00003 0.00000 0.00007 0.00007 1.86498 A51 2.06219 0.00002 0.00000 0.00021 0.00021 2.06240 A52 2.06286 -0.00001 0.00000 0.00010 0.00010 2.06297 A53 2.10446 0.00000 0.00000 -0.00026 -0.00026 2.10420 A54 0.76087 -0.00002 0.00000 0.00014 0.00014 0.76100 A55 2.22352 -0.00003 0.00000 -0.00023 -0.00023 2.22329 A56 1.52069 -0.00002 0.00000 -0.00073 -0.00073 1.51995 A57 1.43258 0.00003 0.00000 0.00127 0.00127 1.43386 A58 1.49590 -0.00002 0.00000 -0.00031 -0.00031 1.49559 A59 2.13705 0.00002 0.00000 0.00125 0.00125 2.13830 A60 2.07675 0.00001 0.00000 -0.00013 -0.00013 2.07662 A61 2.07563 0.00001 0.00000 0.00000 0.00000 2.07563 A62 1.98635 -0.00001 0.00000 0.00001 0.00001 1.98636 A63 1.28562 -0.00002 0.00000 -0.00073 -0.00073 1.28489 A64 0.85953 0.00001 0.00000 -0.00027 -0.00027 0.85926 A65 0.85170 0.00003 0.00000 -0.00018 -0.00018 0.85152 A66 1.46205 -0.00002 0.00000 -0.00033 -0.00033 1.46173 A67 2.28888 0.00001 0.00000 -0.00056 -0.00056 2.28832 A68 0.76117 0.00001 0.00000 -0.00019 -0.00019 0.76098 A69 2.13932 0.00004 0.00000 -0.00112 -0.00112 2.13819 A70 1.49185 0.00000 0.00000 0.00009 0.00009 1.49194 A71 2.22452 0.00001 0.00000 -0.00079 -0.00079 2.22373 A72 1.43187 0.00004 0.00000 -0.00055 -0.00055 1.43133 A73 1.52344 -0.00003 0.00000 -0.00077 -0.00077 1.52268 A74 2.07578 -0.00005 0.00000 0.00006 0.00006 2.07584 A75 2.07494 0.00003 0.00000 0.00081 0.00081 2.07575 A76 1.98633 0.00001 0.00000 0.00036 0.00036 1.98669 D1 0.31763 -0.00003 0.00000 0.00036 0.00036 0.31800 D2 2.87278 0.00001 0.00000 -0.00036 -0.00036 2.87242 D3 -2.02083 -0.00001 0.00000 -0.00052 -0.00052 -2.02135 D4 -1.58844 -0.00002 0.00000 -0.00014 -0.00014 -1.58858 D5 -1.60681 -0.00001 0.00000 -0.00008 -0.00008 -1.60689 D6 3.10241 -0.00001 0.00000 0.00138 0.00138 3.10379 D7 -0.62563 0.00002 0.00000 0.00065 0.00065 -0.62497 D8 0.76395 0.00001 0.00000 0.00049 0.00049 0.76445 D9 1.19634 0.00000 0.00000 0.00088 0.00088 1.19721 D10 1.17797 0.00000 0.00000 0.00093 0.00093 1.17890 D11 2.34107 -0.00002 0.00000 0.00055 0.00055 2.34162 D12 -1.38697 0.00002 0.00000 -0.00017 -0.00017 -1.38714 D13 0.00261 0.00000 0.00000 -0.00033 -0.00033 0.00228 D14 0.43500 -0.00001 0.00000 0.00005 0.00005 0.43505 D15 0.41663 0.00000 0.00000 0.00010 0.00010 0.41674 D16 1.98656 -0.00003 0.00000 0.00051 0.00051 1.98707 D17 -1.74148 0.00001 0.00000 -0.00021 -0.00021 -1.74169 D18 -0.35190 -0.00001 0.00000 -0.00037 -0.00037 -0.35227 D19 0.08049 -0.00002 0.00000 0.00001 0.00001 0.08050 D20 0.06212 -0.00001 0.00000 0.00006 0.00006 0.06218 D21 -2.87040 0.00000 0.00000 -0.00060 -0.00060 -2.87100 D22 -0.31857 0.00003 0.00000 0.00225 0.00226 -0.31632 D23 2.02083 0.00001 0.00000 0.00101 0.00101 2.02183 D24 1.61428 0.00000 0.00000 0.00042 0.00042 1.61470 D25 0.62809 -0.00002 0.00000 -0.00162 -0.00162 0.62647 D26 -3.10327 0.00001 0.00000 0.00123 0.00123 -3.10204 D27 -0.76387 -0.00001 0.00000 -0.00001 -0.00001 -0.76389 D28 -1.17042 -0.00002 0.00000 -0.00060 -0.00060 -1.17102 D29 1.74877 0.00000 0.00000 -0.00166 -0.00166 1.74711 D30 -1.98259 0.00002 0.00000 0.00119 0.00119 -1.98140 D31 0.35681 0.00001 0.00000 -0.00006 -0.00006 0.35675 D32 -0.04974 -0.00001 0.00000 -0.00064 -0.00064 -0.05038 D33 3.09639 -0.00001 0.00000 -0.00077 -0.00077 3.09562 D34 -1.11930 -0.00002 0.00000 -0.00028 -0.00028 -1.11958 D35 -1.18183 -0.00002 0.00000 -0.00043 -0.00043 -1.18226 D36 -1.64258 -0.00002 0.00000 -0.00066 -0.00066 -1.64324 D37 -2.46278 0.00001 0.00000 -0.00004 -0.00004 -2.46282 D38 -1.43400 0.00000 0.00000 -0.00008 -0.00008 -1.43409 D39 2.13835 0.00001 0.00000 0.00076 0.00076 2.13912 D40 -1.99181 0.00004 0.00000 0.00133 0.00133 -1.99049 D41 1.67702 0.00000 0.00000 -0.00016 -0.00016 1.67686 D42 2.70580 -0.00001 0.00000 -0.00020 -0.00020 2.70559 D43 -0.00503 0.00000 0.00000 0.00064 0.00064 -0.00439 D44 2.14799 0.00002 0.00000 0.00120 0.00120 2.14919 D45 2.53319 0.00000 0.00000 -0.00018 -0.00018 2.53300 D46 -2.72123 0.00000 0.00000 -0.00022 -0.00022 -2.72145 D47 0.85113 0.00000 0.00000 0.00062 0.00062 0.85175 D48 3.00415 0.00003 0.00000 0.00119 0.00119 3.00534 D49 -0.39476 -0.00001 0.00000 -0.00009 -0.00009 -0.39485 D50 -0.85341 -0.00001 0.00000 -0.00009 -0.00009 -0.85350 D51 -2.15012 0.00003 0.00000 0.00048 0.00048 -2.14964 D52 -0.00503 0.00000 0.00000 0.00064 0.00064 -0.00439 D53 -2.54940 -0.00001 0.00000 -0.00106 -0.00106 -2.55046 D54 -3.00805 -0.00002 0.00000 -0.00106 -0.00106 -3.00911 D55 1.97842 0.00002 0.00000 -0.00049 -0.00049 1.97793 D56 -2.15967 -0.00001 0.00000 -0.00033 -0.00033 -2.16001 D57 -3.09657 0.00000 0.00000 -0.00002 -0.00002 -3.09658 D58 2.72797 0.00000 0.00000 -0.00001 -0.00001 2.72796 D59 1.43126 0.00003 0.00000 0.00056 0.00056 1.43181 D60 -2.70684 0.00001 0.00000 0.00071 0.00071 -2.70613 D61 -2.06790 -0.00001 0.00000 -0.00011 -0.00011 -2.06801 D62 -2.52655 -0.00001 0.00000 -0.00011 -0.00011 -2.52665 D63 2.45993 0.00003 0.00000 0.00046 0.00046 2.46039 D64 -1.67817 0.00000 0.00000 0.00062 0.00062 -1.67755 D65 0.90040 0.00002 0.00000 -0.00077 -0.00077 0.89962 D66 0.39467 -0.00001 0.00000 0.00027 0.00027 0.39493 D67 0.85350 -0.00001 0.00000 0.00057 0.00057 0.85407 D68 2.14394 -0.00001 0.00000 -0.00003 -0.00003 2.14391 D69 -0.00087 -0.00003 0.00000 0.00008 0.00008 -0.00080 D70 2.54824 0.00000 0.00000 0.00038 0.00038 2.54862 D71 3.00707 0.00001 0.00000 0.00069 0.00069 3.00776 D72 -1.98568 0.00001 0.00000 0.00009 0.00009 -1.98559 D73 2.15270 -0.00001 0.00000 0.00019 0.00019 2.15289 D74 2.07652 -0.00002 0.00000 -0.00078 -0.00078 2.07574 D75 2.53535 -0.00002 0.00000 -0.00048 -0.00048 2.53487 D76 -2.45739 -0.00002 0.00000 -0.00108 -0.00108 -2.45847 D77 1.68098 -0.00004 0.00000 -0.00097 -0.00097 1.68001 D78 3.10552 -0.00002 0.00000 -0.00084 -0.00084 3.10469 D79 -2.71883 -0.00002 0.00000 -0.00053 -0.00054 -2.71936 D80 -1.42839 -0.00002 0.00000 -0.00113 -0.00113 -1.42953 D81 2.70998 -0.00004 0.00000 -0.00103 -0.00103 2.70896 D82 -2.02447 -0.00002 0.00000 -0.00050 -0.00050 -2.02496 D83 -0.90548 0.00001 0.00000 -0.00023 -0.00023 -0.90571 D84 0.41397 0.00001 0.00000 0.00071 0.00071 0.41468 D85 2.34395 -0.00003 0.00000 -0.00075 -0.00075 2.34320 D86 -1.38307 -0.00002 0.00000 -0.00097 -0.00097 -1.38405 D87 0.05882 0.00001 0.00000 0.00079 0.00079 0.05961 D88 1.98880 -0.00003 0.00000 -0.00067 -0.00067 1.98813 D89 -1.73822 -0.00002 0.00000 -0.00090 -0.00090 -1.73912 D90 -1.61630 0.00003 0.00000 0.00165 0.00165 -1.61465 D91 0.31367 -0.00001 0.00000 0.00019 0.00019 0.31387 D92 2.86984 0.00000 0.00000 -0.00003 -0.00003 2.86981 D93 1.17306 0.00002 0.00000 0.00185 0.00185 1.17491 D94 3.10304 -0.00002 0.00000 0.00039 0.00039 3.10343 D95 -0.62398 -0.00001 0.00000 0.00016 0.00016 -0.62382 D96 0.00261 0.00000 0.00000 -0.00033 -0.00033 0.00228 D97 -0.40430 -0.00002 0.00000 -0.00080 -0.00080 -0.40510 D98 1.39258 0.00001 0.00000 -0.00212 -0.00212 1.39046 D99 -2.33753 -0.00001 0.00000 0.00025 0.00025 -2.33728 D100 0.35905 0.00000 0.00000 -0.00014 -0.00014 0.35891 D101 -0.04786 -0.00002 0.00000 -0.00060 -0.00060 -0.04846 D102 1.74902 0.00001 0.00000 -0.00193 -0.00193 1.74709 D103 -1.98109 -0.00001 0.00000 0.00044 0.00044 -1.98065 D104 2.03025 -0.00003 0.00000 -0.00071 -0.00071 2.02954 D105 1.62334 -0.00005 0.00000 -0.00117 -0.00117 1.62216 D106 -2.86297 -0.00002 0.00000 -0.00250 -0.00250 -2.86546 D107 -0.30989 -0.00004 0.00000 -0.00013 -0.00013 -0.31002 D108 -0.75898 -0.00003 0.00000 -0.00092 -0.00092 -0.75990 D109 -1.16589 -0.00005 0.00000 -0.00139 -0.00139 -1.16728 D110 0.63099 -0.00002 0.00000 -0.00271 -0.00271 0.62828 D111 -3.09912 -0.00004 0.00000 -0.00035 -0.00035 -3.09947 D112 -0.85890 0.00003 0.00000 -0.00008 -0.00008 -0.85897 D113 -0.55734 0.00002 0.00000 0.00045 0.00045 -0.55689 D114 1.38540 0.00002 0.00000 0.00041 0.00041 1.38581 D115 -2.31277 0.00004 0.00000 0.00015 0.00015 -2.31262 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002482 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.441131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235062 -2.138810 -0.299588 2 1 0 -0.004229 -1.091338 -0.354469 3 6 0 1.549779 -2.524417 -0.530190 4 1 0 2.329668 -1.786323 -0.461053 5 1 0 1.859217 -3.511044 -0.239091 6 6 0 -0.800702 -3.056255 -0.424577 7 1 0 -0.630824 -4.074092 -0.126017 8 1 0 -1.813000 -2.722925 -0.276442 9 6 0 0.503824 -3.782917 -2.647441 10 1 0 0.746600 -4.829944 -2.600101 11 6 0 1.537697 -2.863563 -2.520234 12 1 0 2.550504 -3.193673 -2.671874 13 1 0 1.365469 -1.844347 -2.812352 14 6 0 -0.812076 -3.402916 -2.414483 15 1 0 -1.127576 -2.417732 -2.703923 16 1 0 -1.588046 -4.145308 -2.482165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389370 2.121210 0.000000 4 H 2.130185 2.437506 1.076006 0.000000 5 H 2.127102 3.056259 1.074208 1.801458 0.000000 6 C 1.389293 2.121364 2.412211 3.378353 2.704886 7 H 2.127252 3.056409 2.705526 3.756414 2.555408 8 H 2.129856 2.437175 3.378176 4.251236 3.756023 9 C 2.878843 3.572175 2.675929 3.478560 2.776896 10 H 3.577183 4.425357 3.200794 4.042927 2.924343 11 C 2.674583 3.195130 2.018773 2.455176 2.392952 12 H 3.478756 4.039410 2.456861 2.630044 2.548928 13 H 2.771013 2.912779 2.388458 2.541978 3.105372 14 C 2.677171 3.199948 3.146534 4.037303 3.446712 15 H 2.777662 2.922527 3.450322 4.169134 4.023886 16 H 3.480432 4.045035 4.035275 4.999819 4.161406 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.076012 1.801616 0.000000 9 C 2.677863 2.780249 3.480359 0.000000 10 H 3.205156 2.930819 4.048515 1.075847 0.000000 11 C 3.145953 3.449658 4.035041 1.389347 2.121054 12 H 4.037302 4.168617 4.999987 2.129953 2.436515 13 H 3.444196 4.021609 4.159977 2.127835 3.056442 14 C 2.019908 2.391737 2.456716 1.389340 2.121400 15 H 2.389555 3.104172 2.540790 2.128001 3.056482 16 H 2.457563 2.544166 2.634197 2.129452 2.435818 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074149 1.801311 0.000000 14 C 2.413197 3.378901 2.707238 0.000000 15 H 2.708540 3.759173 2.560430 1.074199 0.000000 16 H 3.378549 4.250788 3.758550 1.076038 1.801591 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 1.412078 -0.003443 0.277674 2 1 0 1.802293 -0.002774 1.280272 3 6 0 0.979668 1.202998 -0.258862 4 1 0 1.306292 2.122492 0.194609 5 1 0 0.826135 1.273091 -1.319729 6 6 0 0.973761 -1.209204 -0.255386 7 1 0 0.821113 -1.282310 -1.316208 8 1 0 1.294795 -2.128722 0.202026 9 6 0 -1.412984 0.004868 -0.276125 10 1 0 -1.810060 0.008044 -1.276008 11 6 0 -0.971772 1.209104 0.258135 12 1 0 -1.294707 2.129991 -0.195103 13 1 0 -0.812575 1.279925 1.318058 14 6 0 -0.980662 -1.204074 0.254745 15 1 0 -0.825910 -1.280468 1.314990 16 1 0 -1.307912 -2.120767 -0.203991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904124 4.0357622 2.4718837 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 231.7749800324 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) = -231.619319011 A.U. after 10 cycles Convg = 0.7925D-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 -0.000107224 -0.000104444 -0.000032303 2 1 -0.000016881 -0.000001426 0.000053313 3 6 0.000040884 0.000032149 0.000041229 4 1 0.000003990 -0.000005423 0.000010749 5 1 0.000036224 -0.000038530 -0.000035874 6 6 0.000082506 0.000040333 0.000246054 7 1 -0.000001966 -0.000003741 0.000000794 8 1 -0.000012649 -0.000061226 -0.000026581 9 6 -0.000119222 -0.000039293 -0.000106540 10 1 -0.000022962 0.000005827 0.000154117 11 6 0.000019077 0.000099916 0.000136755 12 1 0.000023176 0.000005268 0.000006625 13 1 -0.000042240 -0.000018340 -0.000229335 14 6 0.000116351 0.000004947 -0.000112726 15 1 0.000057270 -0.000000984 -0.000082550 16 1 -0.000056333 0.000084966 -0.000023727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246054 RMS 0.000077989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069897 RMS 0.000017661 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 12 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 --- -0.01653 0.00398 0.00831 0.01338 0.02223 Eigenvalues --- 0.02887 0.03331 0.03616 0.03677 0.04078 Eigenvalues --- 0.04152 0.04240 0.04428 0.04790 0.04921 Eigenvalues --- 0.05105 0.05474 0.05966 0.06139 0.06236 Eigenvalues --- 0.07148 0.07263 0.07844 0.09619 0.10118 Eigenvalues --- 0.10492 0.11293 0.13594 0.23507 0.25133 Eigenvalues --- 0.25543 0.27217 0.27784 0.27975 0.28900 Eigenvalues --- 0.28940 0.32316 0.32500 0.33208 0.34483 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R10 R11 R21 R13 1 0.29757 -0.28188 -0.25517 0.22416 -0.20666 R23 R24 R9 D106 D22 1 0.17478 0.16895 -0.15833 -0.14481 0.13929 RFO step: Lambda0=7.393335429D-07 Lambda=-2.62019943D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091903 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R2 2.62553 0.00003 0.00000 -0.00045 -0.00045 2.62508 R3 2.62538 -0.00005 0.00000 0.00018 0.00018 2.62556 R4 5.23646 0.00006 0.00000 0.00507 0.00507 5.24153 R5 5.05912 -0.00001 0.00000 -0.00167 -0.00167 5.05745 R6 5.24902 -0.00001 0.00000 -0.00137 -0.00138 5.24765 R7 2.03336 0.00000 0.00000 0.00002 0.00002 2.03338 R8 2.02996 0.00002 0.00000 0.00005 0.00005 2.03001 R9 5.05677 0.00000 0.00000 0.00195 0.00195 5.05873 R10 3.81493 -0.00001 0.00000 0.00365 0.00365 3.81858 R11 4.64279 -0.00001 0.00000 0.00235 0.00235 4.64515 R12 4.51353 0.00006 0.00000 0.00394 0.00394 4.51747 R13 4.63961 0.00000 0.00000 0.00311 0.00311 4.64273 R14 5.24757 0.00000 0.00000 0.00076 0.00076 5.24833 R15 4.52202 -0.00001 0.00000 0.00082 0.00082 4.52284 R16 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R17 2.03337 -0.00002 0.00000 0.00001 0.00001 2.03337 R18 5.06043 -0.00001 0.00000 -0.00110 -0.00110 5.05933 R19 3.81707 0.00005 0.00000 -0.00099 -0.00099 3.81608 R20 4.51561 0.00006 0.00000 0.00156 0.00156 4.51717 R21 4.64412 0.00002 0.00000 -0.00178 -0.00177 4.64235 R22 5.25391 -0.00002 0.00000 -0.00365 -0.00365 5.25026 R23 4.51973 0.00003 0.00000 -0.00093 -0.00093 4.51880 R24 4.64252 0.00002 0.00000 -0.00080 -0.00080 4.64172 R25 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R26 2.62549 0.00003 0.00000 -0.00034 -0.00034 2.62515 R27 2.62547 -0.00007 0.00000 0.00024 0.00025 2.62572 R28 2.03332 0.00002 0.00000 0.00008 0.00008 2.03340 R29 2.02985 -0.00001 0.00000 0.00013 0.00013 2.02998 R30 2.02994 -0.00003 0.00000 0.00001 0.00001 2.02995 R31 2.03342 -0.00001 0.00000 0.00000 0.00000 2.03341 A1 2.06260 0.00000 0.00000 0.00040 0.00040 2.06300 A2 2.06296 0.00000 0.00000 0.00021 0.00021 2.06317 A3 1.51178 0.00001 0.00000 0.00125 0.00125 1.51302 A4 1.90967 0.00000 0.00000 -0.00048 -0.00048 1.90919 A5 1.51527 0.00001 0.00000 -0.00057 -0.00056 1.51470 A6 2.10280 0.00001 0.00000 -0.00029 -0.00029 2.10252 A7 1.67896 -0.00001 0.00000 0.00079 0.00079 1.67975 A8 1.86782 -0.00002 0.00000 0.00034 0.00034 1.86816 A9 1.86787 0.00000 0.00000 -0.00024 -0.00024 1.86763 A10 1.03954 -0.00002 0.00000 -0.00030 -0.00030 1.03925 A11 0.95925 -0.00003 0.00000 -0.00035 -0.00035 0.95891 A12 2.07694 0.00001 0.00000 0.00041 0.00041 2.07735 A13 2.07432 0.00001 0.00000 0.00024 0.00024 2.07457 A14 1.46256 -0.00001 0.00000 -0.00057 -0.00057 1.46199 A15 1.77683 0.00000 0.00000 -0.00006 -0.00006 1.77677 A16 2.22147 0.00000 0.00000 -0.00026 -0.00026 2.22120 A17 1.98650 -0.00001 0.00000 0.00024 0.00024 1.98673 A18 2.28730 0.00001 0.00000 -0.00039 -0.00039 2.28691 A19 1.51841 0.00000 0.00000 0.00047 0.00047 1.51889 A20 1.49273 0.00001 0.00000 -0.00038 -0.00038 1.49235 A21 1.43912 -0.00001 0.00000 -0.00181 -0.00181 1.43730 A22 2.14442 -0.00002 0.00000 -0.00198 -0.00198 2.14244 A23 0.85181 0.00001 0.00000 -0.00038 -0.00038 0.85143 A24 0.86023 -0.00001 0.00000 -0.00052 -0.00052 0.85972 A25 0.76132 0.00000 0.00000 -0.00049 -0.00049 0.76082 A26 2.07464 0.00001 0.00000 -0.00010 -0.00010 2.07454 A27 2.07651 0.00001 0.00000 0.00059 0.00059 2.07710 A28 1.46127 0.00000 0.00000 0.00043 0.00043 1.46170 A29 2.22284 -0.00001 0.00000 -0.00020 -0.00021 2.22263 A30 1.98671 0.00000 0.00000 -0.00025 -0.00025 1.98647 A31 2.14114 -0.00002 0.00000 -0.00008 -0.00008 2.14106 A32 1.43385 0.00000 0.00000 0.00076 0.00076 1.43461 A33 2.28716 -0.00002 0.00000 0.00035 0.00034 2.28751 A34 1.49056 0.00001 0.00000 0.00121 0.00121 1.49177 A35 1.52191 -0.00002 0.00000 -0.00108 -0.00108 1.52084 A36 0.85971 -0.00003 0.00000 0.00002 0.00002 0.85973 A37 0.85108 -0.00001 0.00000 0.00033 0.00033 0.85142 A38 0.76115 -0.00001 0.00000 -0.00002 -0.00002 0.76113 A39 0.93479 0.00000 0.00000 -0.00022 -0.00022 0.93457 A40 1.03702 0.00000 0.00000 -0.00020 -0.00020 1.03682 A41 1.91207 -0.00002 0.00000 -0.00001 -0.00001 1.91206 A42 1.67992 0.00001 0.00000 -0.00084 -0.00084 1.67908 A43 1.03711 0.00001 0.00000 -0.00022 -0.00022 1.03689 A44 0.95563 0.00001 0.00000 -0.00030 -0.00030 0.95533 A45 1.51775 -0.00003 0.00000 0.00002 0.00002 1.51777 A46 1.86512 0.00002 0.00000 -0.00033 -0.00033 1.86479 A47 1.91505 -0.00003 0.00000 -0.00161 -0.00161 1.91344 A48 1.67795 0.00000 0.00000 0.00106 0.00106 1.67900 A49 1.52104 -0.00003 0.00000 -0.00182 -0.00182 1.51922 A50 1.86498 0.00000 0.00000 0.00067 0.00067 1.86565 A51 2.06240 0.00000 0.00000 0.00012 0.00012 2.06251 A52 2.06297 -0.00001 0.00000 -0.00023 -0.00023 2.06274 A53 2.10420 0.00000 0.00000 0.00000 0.00000 2.10420 A54 0.76100 0.00000 0.00000 -0.00028 -0.00028 0.76072 A55 2.22329 -0.00001 0.00000 -0.00082 -0.00082 2.22246 A56 1.51995 -0.00001 0.00000 0.00009 0.00009 1.52005 A57 1.43386 0.00004 0.00000 -0.00001 0.00000 1.43385 A58 1.49559 -0.00002 0.00000 -0.00112 -0.00112 1.49446 A59 2.13830 0.00005 0.00000 0.00025 0.00025 2.13855 A60 2.07662 0.00001 0.00000 0.00026 0.00026 2.07688 A61 2.07563 -0.00003 0.00000 0.00016 0.00016 2.07579 A62 1.98636 0.00000 0.00000 0.00001 0.00001 1.98637 A63 1.28489 -0.00002 0.00000 -0.00098 -0.00098 1.28391 A64 0.85926 -0.00001 0.00000 0.00028 0.00028 0.85953 A65 0.85152 -0.00001 0.00000 0.00044 0.00044 0.85197 A66 1.46173 0.00001 0.00000 0.00063 0.00063 1.46235 A67 2.28832 -0.00002 0.00000 -0.00018 -0.00018 2.28815 A68 0.76098 -0.00001 0.00000 0.00008 0.00008 0.76107 A69 2.13819 0.00002 0.00000 0.00171 0.00171 2.13991 A70 1.49194 0.00000 0.00000 0.00037 0.00037 1.49230 A71 2.22373 -0.00001 0.00000 -0.00007 -0.00007 2.22366 A72 1.43133 0.00003 0.00000 0.00229 0.00229 1.43361 A73 1.52268 -0.00002 0.00000 -0.00155 -0.00155 1.52113 A74 2.07584 -0.00002 0.00000 -0.00022 -0.00022 2.07562 A75 2.07575 0.00002 0.00000 0.00010 0.00010 2.07585 A76 1.98669 0.00000 0.00000 -0.00025 -0.00025 1.98645 D1 0.31800 0.00000 0.00000 -0.00128 -0.00128 0.31672 D2 2.87242 0.00001 0.00000 0.00043 0.00043 2.87286 D3 -2.02135 -0.00001 0.00000 -0.00058 -0.00058 -2.02193 D4 -1.58858 0.00000 0.00000 -0.00126 -0.00126 -1.58984 D5 -1.60689 0.00000 0.00000 -0.00219 -0.00219 -1.60908 D6 3.10379 0.00001 0.00000 -0.00023 -0.00023 3.10355 D7 -0.62497 0.00002 0.00000 0.00148 0.00148 -0.62349 D8 0.76445 0.00001 0.00000 0.00046 0.00046 0.76491 D9 1.19721 0.00001 0.00000 -0.00022 -0.00022 1.19700 D10 1.17890 0.00001 0.00000 -0.00115 -0.00115 1.17775 D11 2.34162 0.00000 0.00000 -0.00119 -0.00119 2.34044 D12 -1.38714 0.00000 0.00000 0.00052 0.00052 -1.38661 D13 0.00228 -0.00001 0.00000 -0.00049 -0.00049 0.00179 D14 0.43505 -0.00001 0.00000 -0.00117 -0.00117 0.43388 D15 0.41674 -0.00001 0.00000 -0.00210 -0.00210 0.41464 D16 1.98707 -0.00001 0.00000 -0.00161 -0.00161 1.98546 D17 -1.74169 0.00000 0.00000 0.00010 0.00010 -1.74159 D18 -0.35227 -0.00001 0.00000 -0.00092 -0.00092 -0.35319 D19 0.08050 -0.00001 0.00000 -0.00159 -0.00159 0.07890 D20 0.06218 -0.00001 0.00000 -0.00252 -0.00252 0.05966 D21 -2.87100 0.00000 0.00000 -0.00115 -0.00115 -2.87215 D22 -0.31632 0.00003 0.00000 -0.00078 -0.00078 -0.31710 D23 2.02183 0.00001 0.00000 0.00015 0.00015 2.02198 D24 1.61470 0.00000 0.00000 -0.00201 -0.00201 1.61269 D25 0.62647 -0.00001 0.00000 -0.00223 -0.00223 0.62424 D26 -3.10204 0.00002 0.00000 -0.00186 -0.00186 -3.10390 D27 -0.76389 -0.00001 0.00000 -0.00094 -0.00093 -0.76482 D28 -1.17102 -0.00001 0.00000 -0.00309 -0.00309 -1.17411 D29 1.74711 0.00000 0.00000 -0.00257 -0.00257 1.74454 D30 -1.98140 0.00002 0.00000 -0.00220 -0.00220 -1.98360 D31 0.35675 0.00000 0.00000 -0.00127 -0.00127 0.35548 D32 -0.05038 -0.00001 0.00000 -0.00343 -0.00343 -0.05381 D33 3.09562 -0.00003 0.00000 0.00106 0.00106 3.09668 D34 -1.11958 -0.00003 0.00000 0.00165 0.00165 -1.11793 D35 -1.18226 -0.00002 0.00000 -0.00026 -0.00026 -1.18252 D36 -1.64324 -0.00002 0.00000 -0.00049 -0.00049 -1.64373 D37 -2.46282 0.00001 0.00000 -0.00075 -0.00075 -2.46357 D38 -1.43409 0.00000 0.00000 -0.00099 -0.00099 -1.43507 D39 2.13912 0.00001 0.00000 0.00161 0.00161 2.14072 D40 -1.99049 0.00003 0.00000 0.00228 0.00228 -1.98821 D41 1.67686 0.00001 0.00000 -0.00142 -0.00142 1.67544 D42 2.70559 0.00001 0.00000 -0.00165 -0.00165 2.70394 D43 -0.00439 0.00002 0.00000 0.00095 0.00095 -0.00345 D44 2.14919 0.00004 0.00000 0.00162 0.00162 2.15081 D45 2.53300 0.00001 0.00000 -0.00253 -0.00253 2.53047 D46 -2.72145 0.00000 0.00000 -0.00277 -0.00277 -2.72421 D47 0.85175 0.00002 0.00000 -0.00017 -0.00017 0.85158 D48 3.00534 0.00004 0.00000 0.00050 0.00050 3.00584 D49 -0.39485 0.00001 0.00000 -0.00046 -0.00046 -0.39531 D50 -0.85350 0.00001 0.00000 -0.00080 -0.00080 -0.85430 D51 -2.14964 0.00003 0.00000 0.00162 0.00162 -2.14802 D52 -0.00439 0.00002 0.00000 0.00095 0.00095 -0.00344 D53 -2.55046 0.00000 0.00000 -0.00030 -0.00030 -2.55077 D54 -3.00911 0.00000 0.00000 -0.00065 -0.00065 -3.00976 D55 1.97793 0.00002 0.00000 0.00178 0.00178 1.97971 D56 -2.16001 0.00001 0.00000 0.00110 0.00110 -2.15890 D57 -3.09658 0.00000 0.00000 -0.00193 -0.00193 -3.09851 D58 2.72796 0.00000 0.00000 -0.00227 -0.00227 2.72569 D59 1.43181 0.00002 0.00000 0.00015 0.00015 1.43197 D60 -2.70613 0.00001 0.00000 -0.00052 -0.00052 -2.70665 D61 -2.06801 0.00000 0.00000 -0.00218 -0.00218 -2.07019 D62 -2.52665 0.00000 0.00000 -0.00252 -0.00252 -2.52918 D63 2.46039 0.00002 0.00000 -0.00010 -0.00010 2.46029 D64 -1.67755 0.00001 0.00000 -0.00077 -0.00077 -1.67832 D65 0.89962 0.00001 0.00000 0.00186 0.00186 0.90149 D66 0.39493 0.00001 0.00000 0.00031 0.00031 0.39524 D67 0.85407 0.00001 0.00000 0.00029 0.00029 0.85436 D68 2.14391 0.00000 0.00000 0.00136 0.00136 2.14526 D69 -0.00080 0.00001 0.00000 0.00128 0.00128 0.00049 D70 2.54862 0.00001 0.00000 0.00171 0.00171 2.55033 D71 3.00776 0.00001 0.00000 0.00169 0.00169 3.00945 D72 -1.98559 0.00001 0.00000 0.00276 0.00276 -1.98283 D73 2.15289 0.00001 0.00000 0.00268 0.00269 2.15558 D74 2.07574 -0.00001 0.00000 -0.00174 -0.00174 2.07400 D75 2.53487 -0.00001 0.00000 -0.00176 -0.00176 2.53311 D76 -2.45847 -0.00002 0.00000 -0.00069 -0.00069 -2.45916 D77 1.68001 -0.00001 0.00000 -0.00077 -0.00077 1.67924 D78 3.10469 -0.00001 0.00000 -0.00193 -0.00193 3.10275 D79 -2.71936 -0.00001 0.00000 -0.00195 -0.00195 -2.72132 D80 -1.42953 -0.00002 0.00000 -0.00089 -0.00089 -1.43041 D81 2.70896 -0.00001 0.00000 -0.00096 -0.00096 2.70800 D82 -2.02496 -0.00002 0.00000 -0.00183 -0.00183 -2.02680 D83 -0.90571 0.00000 0.00000 0.00193 0.00193 -0.90378 D84 0.41468 0.00000 0.00000 -0.00211 -0.00211 0.41258 D85 2.34320 -0.00001 0.00000 -0.00242 -0.00242 2.34078 D86 -1.38405 -0.00003 0.00000 -0.00163 -0.00163 -1.38568 D87 0.05961 0.00000 0.00000 -0.00265 -0.00264 0.05697 D88 1.98813 -0.00001 0.00000 -0.00296 -0.00296 1.98517 D89 -1.73912 -0.00003 0.00000 -0.00217 -0.00217 -1.74129 D90 -1.61465 0.00003 0.00000 -0.00091 -0.00091 -1.61555 D91 0.31387 0.00002 0.00000 -0.00122 -0.00122 0.31265 D92 2.86981 0.00000 0.00000 -0.00043 -0.00043 2.86938 D93 1.17491 0.00002 0.00000 -0.00132 -0.00132 1.17359 D94 3.10343 0.00001 0.00000 -0.00163 -0.00163 3.10179 D95 -0.62382 -0.00001 0.00000 -0.00084 -0.00084 -0.62466 D96 0.00228 -0.00001 0.00000 -0.00049 -0.00049 0.00179 D97 -0.40510 -0.00001 0.00000 -0.00307 -0.00307 -0.40817 D98 1.39046 0.00001 0.00000 0.00002 0.00002 1.39048 D99 -2.33728 0.00000 0.00000 -0.00073 -0.00073 -2.33801 D100 0.35891 -0.00001 0.00000 -0.00090 -0.00090 0.35802 D101 -0.04846 -0.00001 0.00000 -0.00347 -0.00347 -0.05194 D102 1.74709 0.00001 0.00000 -0.00038 -0.00038 1.74671 D103 -1.98065 0.00000 0.00000 -0.00114 -0.00114 -1.98178 D104 2.02954 -0.00003 0.00000 -0.00114 -0.00114 2.02840 D105 1.62216 -0.00003 0.00000 -0.00372 -0.00372 1.61845 D106 -2.86546 -0.00001 0.00000 -0.00063 -0.00063 -2.86609 D107 -0.31002 -0.00002 0.00000 -0.00138 -0.00138 -0.31140 D108 -0.75990 -0.00002 0.00000 -0.00080 -0.00080 -0.76070 D109 -1.16728 -0.00002 0.00000 -0.00337 -0.00337 -1.17065 D110 0.62828 0.00000 0.00000 -0.00028 -0.00028 0.62799 D111 -3.09947 -0.00001 0.00000 -0.00104 -0.00104 -3.10050 D112 -0.85897 0.00000 0.00000 0.00064 0.00064 -0.85834 D113 -0.55689 -0.00001 0.00000 -0.00079 -0.00079 -0.55767 D114 1.38581 0.00001 0.00000 -0.00029 -0.00029 1.38552 D115 -2.31262 -0.00001 0.00000 0.00054 0.00054 -2.31209 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005378 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-9.402856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234548 -2.138591 -0.299608 2 1 0 -0.005691 -1.091333 -0.354186 3 6 0 1.549402 -2.523327 -0.529441 4 1 0 2.329018 -1.784880 -0.460800 5 1 0 1.859336 -3.510002 -0.238935 6 6 0 -0.800315 -3.057212 -0.424501 7 1 0 -0.628804 -4.075125 -0.127167 8 1 0 -1.813098 -2.725771 -0.275418 9 6 0 0.503512 -3.782905 -2.647390 10 1 0 0.745253 -4.830126 -2.599063 11 6 0 1.538059 -2.864452 -2.521114 12 1 0 2.550789 -3.195602 -2.671299 13 1 0 1.366989 -1.845350 -2.814560 14 6 0 -0.812121 -3.401608 -2.414265 15 1 0 -1.126593 -2.416206 -2.704102 16 1 0 -1.588917 -4.143116 -2.482151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389131 2.121234 0.000000 4 H 2.130235 2.437876 1.076019 0.000000 5 H 2.127060 3.056398 1.074235 1.801631 0.000000 6 C 1.389389 2.121567 2.411890 3.378294 2.704292 7 H 2.127269 3.056602 2.704530 3.755695 2.553957 8 H 2.130310 2.438096 3.378153 4.251679 3.755413 9 C 2.878921 3.572482 2.676963 3.479332 2.777299 10 H 3.576685 4.425151 3.201768 4.044009 2.924742 11 C 2.676024 3.197294 2.020707 2.456824 2.393385 12 H 3.479535 4.041355 2.458106 2.631659 2.548205 13 H 2.773697 2.916544 2.390543 2.543491 3.106013 14 C 2.676285 3.198691 3.146543 4.036904 3.446809 15 H 2.776934 2.921269 3.449866 4.168000 4.023582 16 H 3.479459 4.043292 4.035571 4.999735 4.162127 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 H 1.076016 1.801468 0.000000 9 C 2.677280 2.778319 3.480009 0.000000 10 H 3.203237 2.927171 4.046332 1.075847 0.000000 11 C 3.146574 3.448479 4.036414 1.389168 2.120965 12 H 4.036972 4.166050 5.000450 2.129985 2.436564 13 H 3.446475 4.022085 4.163573 2.127829 3.056450 14 C 2.019383 2.391244 2.456293 1.389469 2.121375 15 H 2.390382 3.104899 2.542759 2.127986 3.056445 16 H 2.456624 2.544089 2.632260 2.129628 2.435980 11 12 13 14 15 11 C 0.000000 12 H 1.076029 0.000000 13 H 1.074218 1.801413 0.000000 14 C 2.413151 3.379004 2.707526 0.000000 15 H 2.708280 3.759211 2.560474 1.074204 0.000000 16 H 3.378532 4.250967 3.758670 1.076036 1.801450 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 1.412074 0.000195 0.278157 2 1 0 1.802349 0.001045 1.280718 3 6 0 0.977357 1.205661 -0.258087 4 1 0 1.300976 2.125943 0.195972 5 1 0 0.823224 1.275761 -1.318893 6 6 0 0.976864 -1.206228 -0.256199 7 1 0 0.823378 -1.278195 -1.316970 8 1 0 1.300566 -2.125735 0.199360 9 6 0 -1.412932 0.000542 -0.276391 10 1 0 -1.808969 0.001439 -1.276692 11 6 0 -0.976514 1.206560 0.257321 12 1 0 -1.301099 2.126126 -0.197519 13 1 0 -0.819022 1.279048 1.317456 14 6 0 -0.976578 -1.206591 0.255633 15 1 0 -0.822120 -1.281424 1.316038 16 1 0 -1.300905 -2.124838 -0.202067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905046 4.0344949 2.4716571 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 231.7639760771 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) = -231.619320741 A.U. after 10 cycles Convg = 0.3337D-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 0.000137114 -0.000090761 0.000059768 2 1 -0.000013956 -0.000006002 0.000052665 3 6 -0.000024525 0.000114628 0.000176556 4 1 -0.000018065 -0.000018118 -0.000015409 5 1 0.000020894 0.000003674 -0.000042218 6 6 -0.000068846 -0.000089618 -0.000156082 7 1 0.000005932 0.000010521 0.000086825 8 1 0.000013924 -0.000006738 -0.000016685 9 6 0.000125026 0.000011213 -0.000093840 10 1 -0.000009551 0.000003575 0.000145244 11 6 -0.000061463 -0.000011912 -0.000123083 12 1 -0.000019335 0.000006745 0.000011863 13 1 -0.000050685 -0.000041333 -0.000086588 14 6 -0.000049491 0.000035033 0.000125423 15 1 0.000053939 0.000018018 -0.000064499 16 1 -0.000040913 0.000061074 -0.000059939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176556 RMS 0.000070704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070955 RMS 0.000015788 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 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01766 0.00368 0.00857 0.01218 0.02083 Eigenvalues --- 0.02887 0.03325 0.03615 0.03678 0.04058 Eigenvalues --- 0.04106 0.04227 0.04425 0.04760 0.04916 Eigenvalues --- 0.05105 0.05470 0.05964 0.06140 0.06233 Eigenvalues --- 0.07150 0.07262 0.07845 0.09621 0.10115 Eigenvalues --- 0.10495 0.11281 0.13582 0.23511 0.25137 Eigenvalues --- 0.25530 0.27216 0.27786 0.27983 0.28905 Eigenvalues --- 0.28939 0.32310 0.32494 0.33204 0.34490 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R19 R10 R11 R21 R13 1 0.29792 -0.28676 -0.24989 0.23112 -0.21066 R24 R23 R9 D22 R5 1 0.17498 0.17421 -0.15701 0.13875 0.12584 RFO step: Lambda0=3.250135128D-07 Lambda=-2.23790573D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086614 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 -0.00001 0.00000 -0.00002 -0.00002 2.03303 R2 2.62508 -0.00005 0.00000 0.00019 0.00019 2.62527 R3 2.62556 0.00003 0.00000 -0.00025 -0.00025 2.62532 R4 5.24153 0.00000 0.00000 0.00465 0.00465 5.24618 R5 5.05745 0.00001 0.00000 -0.00017 -0.00017 5.05727 R6 5.24765 0.00002 0.00000 -0.00231 -0.00231 5.24534 R7 2.03338 -0.00003 0.00000 -0.00007 -0.00007 2.03332 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 5.05873 -0.00001 0.00000 -0.00074 -0.00074 5.05799 R10 3.81858 0.00004 0.00000 -0.00049 -0.00049 3.81809 R11 4.64515 0.00001 0.00000 -0.00161 -0.00161 4.64354 R12 4.51747 0.00004 0.00000 0.00261 0.00261 4.52008 R13 4.64273 0.00002 0.00000 -0.00031 -0.00031 4.64242 R14 5.24833 -0.00002 0.00000 -0.00116 -0.00116 5.24718 R15 4.52284 0.00001 0.00000 -0.00111 -0.00110 4.52174 R16 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R17 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03335 R18 5.05933 -0.00001 0.00000 -0.00030 -0.00030 5.05903 R19 3.81608 -0.00002 0.00000 0.00159 0.00159 3.81767 R20 4.51717 0.00002 0.00000 0.00182 0.00182 4.51898 R21 4.64235 -0.00001 0.00000 0.00074 0.00074 4.64309 R22 5.25026 0.00001 0.00000 -0.00227 -0.00227 5.24799 R23 4.51880 0.00002 0.00000 0.00140 0.00140 4.52019 R24 4.64172 -0.00003 0.00000 0.00023 0.00023 4.64195 R25 2.03306 0.00000 0.00000 -0.00002 -0.00002 2.03304 R26 2.62515 -0.00007 0.00000 0.00016 0.00016 2.62531 R27 2.62572 0.00003 0.00000 -0.00030 -0.00030 2.62541 R28 2.03340 -0.00002 0.00000 -0.00003 -0.00003 2.03337 R29 2.02998 -0.00003 0.00000 0.00008 0.00008 2.03005 R30 2.02995 -0.00002 0.00000 0.00004 0.00004 2.02999 R31 2.03341 0.00001 0.00000 -0.00004 -0.00004 2.03337 A1 2.06300 0.00000 0.00000 0.00018 0.00018 2.06318 A2 2.06317 -0.00001 0.00000 0.00000 0.00000 2.06317 A3 1.51302 0.00001 0.00000 0.00113 0.00113 1.51415 A4 1.90919 0.00000 0.00000 -0.00017 -0.00017 1.90902 A5 1.51470 0.00000 0.00000 -0.00028 -0.00028 1.51443 A6 2.10252 0.00001 0.00000 -0.00011 -0.00012 2.10240 A7 1.67975 0.00001 0.00000 -0.00037 -0.00037 1.67939 A8 1.86816 0.00000 0.00000 -0.00111 -0.00111 1.86705 A9 1.86763 -0.00003 0.00000 -0.00042 -0.00042 1.86721 A10 1.03925 -0.00002 0.00000 -0.00101 -0.00101 1.03824 A11 0.95891 -0.00003 0.00000 -0.00143 -0.00143 0.95748 A12 2.07735 0.00000 0.00000 0.00024 0.00024 2.07760 A13 2.07457 0.00002 0.00000 -0.00034 -0.00034 2.07423 A14 1.46199 0.00000 0.00000 0.00026 0.00026 1.46225 A15 1.77677 -0.00001 0.00000 0.00068 0.00068 1.77744 A16 2.22120 -0.00001 0.00000 0.00088 0.00088 2.22209 A17 1.98673 -0.00001 0.00000 -0.00015 -0.00015 1.98658 A18 2.28691 -0.00001 0.00000 0.00025 0.00025 2.28716 A19 1.51889 0.00000 0.00000 0.00006 0.00006 1.51894 A20 1.49235 0.00001 0.00000 0.00029 0.00029 1.49264 A21 1.43730 -0.00002 0.00000 -0.00065 -0.00065 1.43665 A22 2.14244 -0.00003 0.00000 -0.00077 -0.00077 2.14166 A23 0.85143 -0.00002 0.00000 0.00029 0.00029 0.85172 A24 0.85972 -0.00002 0.00000 -0.00019 -0.00019 0.85953 A25 0.76082 -0.00001 0.00000 -0.00008 -0.00008 0.76074 A26 2.07454 -0.00002 0.00000 0.00012 0.00012 2.07466 A27 2.07710 0.00001 0.00000 0.00056 0.00056 2.07766 A28 1.46170 -0.00001 0.00000 0.00017 0.00017 1.46187 A29 2.22263 0.00000 0.00000 -0.00070 -0.00070 2.22193 A30 1.98647 0.00000 0.00000 0.00013 0.00013 1.98659 A31 2.14106 0.00002 0.00000 -0.00001 -0.00001 2.14105 A32 1.43461 0.00003 0.00000 0.00103 0.00103 1.43564 A33 2.28751 0.00001 0.00000 -0.00060 -0.00061 2.28690 A34 1.49177 0.00001 0.00000 0.00049 0.00049 1.49226 A35 1.52084 -0.00001 0.00000 -0.00169 -0.00169 1.51915 A36 0.85973 -0.00001 0.00000 -0.00029 -0.00029 0.85944 A37 0.85142 0.00001 0.00000 0.00018 0.00018 0.85160 A38 0.76113 0.00000 0.00000 -0.00021 -0.00021 0.76092 A39 0.93457 0.00000 0.00000 0.00006 0.00006 0.93463 A40 1.03682 0.00000 0.00000 0.00025 0.00025 1.03708 A41 1.91206 -0.00002 0.00000 -0.00121 -0.00121 1.91085 A42 1.67908 0.00000 0.00000 -0.00002 -0.00002 1.67906 A43 1.03689 0.00001 0.00000 0.00003 0.00003 1.03692 A44 0.95533 0.00000 0.00000 0.00014 0.00014 0.95547 A45 1.51777 -0.00002 0.00000 -0.00133 -0.00133 1.51644 A46 1.86479 0.00001 0.00000 0.00060 0.00060 1.86539 A47 1.91344 -0.00002 0.00000 -0.00232 -0.00232 1.91112 A48 1.67900 0.00001 0.00000 0.00032 0.00032 1.67932 A49 1.51922 -0.00002 0.00000 -0.00246 -0.00246 1.51676 A50 1.86565 0.00001 0.00000 0.00036 0.00036 1.86601 A51 2.06251 0.00001 0.00000 0.00031 0.00030 2.06282 A52 2.06274 -0.00001 0.00000 0.00017 0.00017 2.06291 A53 2.10420 0.00000 0.00000 -0.00080 -0.00080 2.10340 A54 0.76072 -0.00001 0.00000 0.00007 0.00007 0.76079 A55 2.22246 -0.00001 0.00000 -0.00022 -0.00022 2.22225 A56 1.52005 -0.00001 0.00000 -0.00058 -0.00058 1.51947 A57 1.43385 0.00002 0.00000 0.00162 0.00162 1.43547 A58 1.49446 -0.00001 0.00000 -0.00090 -0.00090 1.49357 A59 2.13855 0.00001 0.00000 0.00188 0.00188 2.14043 A60 2.07688 0.00001 0.00000 0.00022 0.00022 2.07710 A61 2.07579 -0.00001 0.00000 -0.00054 -0.00054 2.07525 A62 1.98637 0.00000 0.00000 -0.00014 -0.00014 1.98624 A63 1.28391 -0.00001 0.00000 -0.00162 -0.00162 1.28228 A64 0.85953 0.00000 0.00000 -0.00009 -0.00009 0.85944 A65 0.85197 0.00001 0.00000 0.00009 0.00009 0.85206 A66 1.46235 -0.00001 0.00000 0.00013 0.00013 1.46249 A67 2.28815 0.00001 0.00000 -0.00028 -0.00028 2.28786 A68 0.76107 0.00000 0.00000 -0.00010 -0.00010 0.76096 A69 2.13991 0.00003 0.00000 0.00028 0.00027 2.14018 A70 1.49230 0.00002 0.00000 0.00075 0.00075 1.49305 A71 2.22366 0.00000 0.00000 -0.00067 -0.00068 2.22298 A72 1.43361 0.00004 0.00000 0.00121 0.00121 1.43482 A73 1.52113 0.00000 0.00000 -0.00144 -0.00144 1.51969 A74 2.07562 -0.00004 0.00000 -0.00053 -0.00053 2.07509 A75 2.07585 0.00002 0.00000 0.00104 0.00104 2.07689 A76 1.98645 0.00001 0.00000 0.00001 0.00001 1.98646 D1 0.31672 -0.00002 0.00000 -0.00011 -0.00011 0.31661 D2 2.87286 0.00000 0.00000 -0.00062 -0.00062 2.87224 D3 -2.02193 0.00000 0.00000 -0.00068 -0.00068 -2.02261 D4 -1.58984 -0.00002 0.00000 -0.00079 -0.00079 -1.59063 D5 -1.60908 -0.00001 0.00000 -0.00122 -0.00122 -1.61030 D6 3.10355 -0.00002 0.00000 0.00011 0.00011 3.10367 D7 -0.62349 0.00000 0.00000 -0.00040 -0.00040 -0.62389 D8 0.76491 -0.00001 0.00000 -0.00046 -0.00046 0.76445 D9 1.19700 -0.00002 0.00000 -0.00057 -0.00057 1.19643 D10 1.17775 -0.00001 0.00000 -0.00100 -0.00100 1.17676 D11 2.34044 -0.00001 0.00000 -0.00049 -0.00049 2.33995 D12 -1.38661 0.00001 0.00000 -0.00100 -0.00100 -1.38761 D13 0.00179 0.00000 0.00000 -0.00106 -0.00106 0.00073 D14 0.43388 -0.00001 0.00000 -0.00117 -0.00117 0.43271 D15 0.41464 -0.00001 0.00000 -0.00160 -0.00160 0.41304 D16 1.98546 -0.00002 0.00000 -0.00101 -0.00101 1.98445 D17 -1.74159 0.00000 0.00000 -0.00152 -0.00152 -1.74310 D18 -0.35319 -0.00001 0.00000 -0.00158 -0.00158 -0.35477 D19 0.07890 -0.00002 0.00000 -0.00169 -0.00169 0.07722 D20 0.05966 -0.00001 0.00000 -0.00212 -0.00212 0.05754 D21 -2.87215 0.00002 0.00000 -0.00033 -0.00033 -2.87248 D22 -0.31710 0.00000 0.00000 0.00120 0.00120 -0.31590 D23 2.02198 0.00000 0.00000 0.00079 0.00079 2.02277 D24 1.61269 0.00000 0.00000 -0.00143 -0.00143 1.61126 D25 0.62424 0.00002 0.00000 -0.00059 -0.00059 0.62365 D26 -3.10390 0.00000 0.00000 0.00094 0.00094 -3.10296 D27 -0.76482 0.00000 0.00000 0.00053 0.00053 -0.76429 D28 -1.17411 0.00000 0.00000 -0.00169 -0.00169 -1.17580 D29 1.74454 0.00003 0.00000 -0.00143 -0.00143 1.74310 D30 -1.98360 0.00000 0.00000 0.00009 0.00009 -1.98351 D31 0.35548 0.00001 0.00000 -0.00031 -0.00031 0.35517 D32 -0.05381 0.00000 0.00000 -0.00254 -0.00254 -0.05635 D33 3.09668 -0.00001 0.00000 -0.00074 -0.00074 3.09594 D34 -1.11793 -0.00002 0.00000 -0.00043 -0.00043 -1.11836 D35 -1.18252 -0.00002 0.00000 -0.00138 -0.00138 -1.18390 D36 -1.64373 -0.00002 0.00000 -0.00182 -0.00182 -1.64555 D37 -2.46357 0.00001 0.00000 -0.00006 -0.00006 -2.46363 D38 -1.43507 0.00001 0.00000 -0.00021 -0.00021 -1.43528 D39 2.14072 0.00001 0.00000 0.00200 0.00200 2.14273 D40 -1.98821 0.00002 0.00000 0.00346 0.00346 -1.98474 D41 1.67544 0.00001 0.00000 -0.00002 -0.00002 1.67542 D42 2.70394 0.00000 0.00000 -0.00017 -0.00017 2.70377 D43 -0.00345 0.00000 0.00000 0.00204 0.00204 -0.00140 D44 2.15081 0.00002 0.00000 0.00350 0.00350 2.15431 D45 2.53047 0.00000 0.00000 -0.00108 -0.00109 2.52939 D46 -2.72421 0.00000 0.00000 -0.00123 -0.00123 -2.72544 D47 0.85158 0.00000 0.00000 0.00098 0.00098 0.85256 D48 3.00584 0.00001 0.00000 0.00244 0.00244 3.00828 D49 -0.39531 0.00000 0.00000 0.00021 0.00021 -0.39510 D50 -0.85430 0.00000 0.00000 0.00014 0.00014 -0.85415 D51 -2.14802 0.00002 0.00000 0.00229 0.00229 -2.14572 D52 -0.00344 0.00000 0.00000 0.00204 0.00204 -0.00140 D53 -2.55077 0.00000 0.00000 -0.00050 -0.00050 -2.55127 D54 -3.00976 0.00000 0.00000 -0.00056 -0.00056 -3.01032 D55 1.97971 0.00002 0.00000 0.00159 0.00159 1.98130 D56 -2.15890 0.00000 0.00000 0.00133 0.00134 -2.15757 D57 -3.09851 0.00000 0.00000 -0.00080 -0.00080 -3.09931 D58 2.72569 0.00000 0.00000 -0.00087 -0.00087 2.72482 D59 1.43197 0.00002 0.00000 0.00128 0.00128 1.43325 D60 -2.70665 0.00000 0.00000 0.00103 0.00103 -2.70561 D61 -2.07019 0.00000 0.00000 -0.00096 -0.00096 -2.07115 D62 -2.52918 0.00000 0.00000 -0.00102 -0.00102 -2.53020 D63 2.46029 0.00002 0.00000 0.00113 0.00112 2.46141 D64 -1.67832 0.00000 0.00000 0.00087 0.00087 -1.67745 D65 0.90149 0.00002 0.00000 0.00039 0.00039 0.90188 D66 0.39524 -0.00001 0.00000 -0.00013 -0.00013 0.39511 D67 0.85436 -0.00002 0.00000 -0.00003 -0.00003 0.85432 D68 2.14526 -0.00002 0.00000 -0.00006 -0.00006 2.14521 D69 0.00049 -0.00002 0.00000 0.00028 0.00028 0.00077 D70 2.55033 -0.00001 0.00000 0.00055 0.00055 2.55088 D71 3.00945 -0.00001 0.00000 0.00065 0.00065 3.01009 D72 -1.98283 -0.00001 0.00000 0.00062 0.00062 -1.98221 D73 2.15558 -0.00001 0.00000 0.00096 0.00096 2.15653 D74 2.07400 -0.00001 0.00000 -0.00244 -0.00244 2.07156 D75 2.53311 -0.00001 0.00000 -0.00234 -0.00234 2.53077 D76 -2.45916 -0.00001 0.00000 -0.00236 -0.00236 -2.46153 D77 1.67924 -0.00002 0.00000 -0.00203 -0.00203 1.67721 D78 3.10275 -0.00001 0.00000 -0.00268 -0.00268 3.10007 D79 -2.72132 -0.00002 0.00000 -0.00258 -0.00258 -2.72390 D80 -1.43041 -0.00002 0.00000 -0.00261 -0.00261 -1.43302 D81 2.70800 -0.00002 0.00000 -0.00227 -0.00227 2.70572 D82 -2.02680 -0.00002 0.00000 -0.00217 -0.00217 -2.02897 D83 -0.90378 0.00001 0.00000 0.00119 0.00119 -0.90258 D84 0.41258 0.00000 0.00000 -0.00052 -0.00052 0.41206 D85 2.34078 -0.00001 0.00000 -0.00137 -0.00137 2.33941 D86 -1.38568 -0.00001 0.00000 -0.00224 -0.00224 -1.38792 D87 0.05697 0.00000 0.00000 -0.00068 -0.00068 0.05629 D88 1.98517 -0.00001 0.00000 -0.00153 -0.00153 1.98364 D89 -1.74129 -0.00001 0.00000 -0.00240 -0.00240 -1.74369 D90 -1.61555 0.00002 0.00000 0.00194 0.00194 -1.61362 D91 0.31265 0.00001 0.00000 0.00109 0.00109 0.31373 D92 2.86938 0.00001 0.00000 0.00021 0.00021 2.86959 D93 1.17359 0.00001 0.00000 0.00095 0.00095 1.17455 D94 3.10179 0.00000 0.00000 0.00011 0.00010 3.10190 D95 -0.62466 0.00000 0.00000 -0.00077 -0.00077 -0.62543 D96 0.00179 0.00000 0.00000 -0.00106 -0.00106 0.00073 D97 -0.40817 0.00000 0.00000 -0.00294 -0.00294 -0.41111 D98 1.39048 0.00001 0.00000 -0.00216 -0.00216 1.38832 D99 -2.33801 -0.00001 0.00000 -0.00121 -0.00121 -2.33922 D100 0.35802 0.00000 0.00000 -0.00128 -0.00128 0.35674 D101 -0.05194 -0.00001 0.00000 -0.00316 -0.00316 -0.05510 D102 1.74671 0.00001 0.00000 -0.00238 -0.00238 1.74433 D103 -1.98178 -0.00001 0.00000 -0.00143 -0.00143 -1.98321 D104 2.02840 -0.00002 0.00000 -0.00246 -0.00246 2.02594 D105 1.61845 -0.00003 0.00000 -0.00434 -0.00434 1.61411 D106 -2.86609 -0.00001 0.00000 -0.00356 -0.00356 -2.86965 D107 -0.31140 -0.00004 0.00000 -0.00260 -0.00260 -0.31400 D108 -0.76070 -0.00002 0.00000 -0.00150 -0.00150 -0.76220 D109 -1.17065 -0.00002 0.00000 -0.00338 -0.00338 -1.17404 D110 0.62799 0.00000 0.00000 -0.00260 -0.00260 0.62539 D111 -3.10050 -0.00003 0.00000 -0.00165 -0.00165 -3.10215 D112 -0.85834 0.00002 0.00000 0.00021 0.00021 -0.85813 D113 -0.55767 0.00001 0.00000 -0.00014 -0.00014 -0.55781 D114 1.38552 0.00002 0.00000 0.00078 0.00078 1.38630 D115 -2.31209 0.00002 0.00000 0.00007 0.00007 -2.31201 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005426 0.001800 NO RMS Displacement 0.000866 0.001200 YES Predicted change in Energy=-9.563024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234170 -2.138845 -0.299294 2 1 0 -0.006816 -1.091735 -0.353183 3 6 0 1.549204 -2.522819 -0.529988 4 1 0 2.328618 -1.784193 -0.461524 5 1 0 1.859602 -3.509352 -0.239481 6 6 0 -0.800053 -3.058023 -0.423907 7 1 0 -0.627668 -4.076071 -0.127518 8 1 0 -1.813226 -2.727671 -0.275157 9 6 0 0.503437 -3.783399 -2.646907 10 1 0 0.744696 -4.830610 -2.596192 11 6 0 1.537989 -2.864734 -2.521263 12 1 0 2.550851 -3.195845 -2.670510 13 1 0 1.366764 -1.846268 -2.816970 14 6 0 -0.811828 -3.400794 -2.414803 15 1 0 -1.124272 -2.414570 -2.704121 16 1 0 -1.590100 -4.140674 -2.483183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 C 1.389234 2.121428 0.000000 4 H 2.130448 2.438337 1.075984 0.000000 5 H 2.126945 3.056356 1.074238 1.801514 0.000000 6 C 1.389257 2.121442 2.411785 3.378261 2.703974 7 H 2.127233 3.056574 2.704320 3.755516 2.553472 8 H 2.130524 2.438338 3.378290 4.252030 3.755258 9 C 2.878950 3.573035 2.676572 3.479082 2.776686 10 H 3.575189 4.424369 3.200364 4.043053 2.922811 11 C 2.676566 3.198518 2.020448 2.456663 2.392801 12 H 3.479501 4.042146 2.457254 2.630926 2.546765 13 H 2.776160 2.919981 2.391923 2.545023 3.106796 14 C 2.676193 3.198449 3.146084 4.036224 3.446788 15 H 2.775713 2.919847 3.447615 4.165221 4.022002 16 H 3.479175 4.042241 4.035797 4.999646 4.163317 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.076001 1.801535 0.000000 9 C 2.677122 2.777117 3.479466 0.000000 10 H 3.201115 2.923537 4.043825 1.075838 0.000000 11 C 3.146856 3.447815 4.036635 1.389255 2.121225 12 H 4.036679 4.164684 5.000207 2.130183 2.437247 13 H 3.448217 4.022802 4.165336 2.127612 3.056469 14 C 2.020222 2.391984 2.456415 1.389310 2.121330 15 H 2.391343 3.105815 2.544121 2.127534 3.056458 16 H 2.457015 2.545507 2.630920 2.130105 2.437223 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074259 1.801352 0.000000 14 C 2.412537 3.378609 2.706391 0.000000 15 H 2.706236 3.757399 2.557531 1.074227 0.000000 16 H 3.378522 4.251502 3.757494 1.076014 1.801456 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 1.412216 0.004875 0.278241 2 1 0 1.802880 0.006453 1.280636 3 6 0 0.972817 1.209093 -0.257256 4 1 0 1.292968 2.130432 0.197036 5 1 0 0.818694 1.278997 -1.318079 6 6 0 0.981431 -1.202676 -0.256811 7 1 0 0.827465 -1.274460 -1.317531 8 1 0 1.307598 -2.121573 0.198187 9 6 0 -1.412617 -0.004719 -0.277258 10 1 0 -1.806232 -0.005924 -1.278504 11 6 0 -0.981120 1.202995 0.256846 12 1 0 -1.308033 2.121439 -0.198552 13 1 0 -0.826426 1.275974 1.317401 14 6 0 -0.972478 -1.209527 0.256501 15 1 0 -0.817284 -1.281540 1.317016 16 1 0 -1.293125 -2.130037 -0.199188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910432 4.0341295 2.4719889 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 231.7678312634 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) = -231.619321928 A.U. after 10 cycles Convg = 0.4174D-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 0.000015521 -0.000076377 0.000068522 2 1 -0.000002592 0.000001628 0.000030582 3 6 0.000036736 0.000047711 0.000007640 4 1 -0.000021650 0.000018813 0.000010399 5 1 0.000036078 0.000002287 -0.000019153 6 6 -0.000037929 -0.000012573 -0.000096820 7 1 -0.000005775 0.000015941 0.000051420 8 1 0.000030832 0.000024513 0.000029586 9 6 -0.000028090 0.000015620 -0.000076672 10 1 -0.000003210 -0.000000625 0.000071096 11 6 0.000027654 0.000013315 0.000032335 12 1 -0.000016280 -0.000017772 -0.000019112 13 1 -0.000041183 -0.000027765 -0.000000299 14 6 -0.000015414 -0.000013512 -0.000019556 15 1 0.000021405 -0.000003521 -0.000045659 16 1 0.000003896 0.000012316 -0.000024307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096820 RMS 0.000034103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018559 RMS 0.000007832 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 12 13 14 15 16 17 18 19 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 --- -0.01709 0.00328 0.00835 0.01080 0.01864 Eigenvalues --- 0.02888 0.03318 0.03614 0.03675 0.04039 Eigenvalues --- 0.04103 0.04224 0.04431 0.04745 0.04913 Eigenvalues --- 0.05104 0.05468 0.05956 0.06138 0.06235 Eigenvalues --- 0.07151 0.07259 0.07840 0.09617 0.10107 Eigenvalues --- 0.10494 0.11265 0.13568 0.23494 0.25143 Eigenvalues --- 0.25523 0.27212 0.27793 0.27984 0.28908 Eigenvalues --- 0.28937 0.32312 0.32474 0.33200 0.34491 Eigenvalues --- 0.36525 0.36526 Eigenvectors required to have negative eigenvalues: R10 R19 R11 R13 R21 1 -0.30242 0.28319 -0.26328 -0.22398 0.21668 R9 R23 R24 R15 D22 1 -0.16662 0.16656 0.16170 -0.13231 0.12909 RFO step: Lambda0=2.774880912D-09 Lambda=-4.30707258D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029280 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 0.00001 0.00001 2.03304 R2 2.62527 0.00000 0.00000 0.00003 0.00003 2.62530 R3 2.62532 -0.00001 0.00000 -0.00003 -0.00003 2.62529 R4 5.24618 -0.00001 0.00000 0.00090 0.00090 5.24709 R5 5.05727 0.00001 0.00000 0.00018 0.00018 5.05745 R6 5.24534 0.00002 0.00000 -0.00004 -0.00004 5.24530 R7 2.03332 -0.00001 0.00000 0.00000 0.00000 2.03331 R8 2.03002 0.00001 0.00000 0.00001 0.00001 2.03003 R9 5.05799 0.00001 0.00000 0.00030 0.00030 5.05829 R10 3.81809 0.00000 0.00000 0.00013 0.00013 3.81822 R11 4.64354 0.00000 0.00000 0.00000 0.00000 4.64353 R12 4.52008 0.00000 0.00000 0.00078 0.00078 4.52086 R13 4.64242 0.00001 0.00000 0.00029 0.00029 4.64271 R14 5.24718 0.00001 0.00000 0.00028 0.00028 5.24745 R15 4.52174 -0.00001 0.00000 -0.00024 -0.00024 4.52150 R16 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R17 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R18 5.05903 -0.00001 0.00000 -0.00014 -0.00014 5.05889 R19 3.81767 0.00000 0.00000 0.00032 0.00032 3.81799 R20 4.51898 0.00001 0.00000 0.00075 0.00075 4.51973 R21 4.64309 0.00000 0.00000 0.00037 0.00037 4.64346 R22 5.24799 0.00000 0.00000 -0.00014 -0.00014 5.24785 R23 4.52019 0.00002 0.00000 0.00062 0.00062 4.52082 R24 4.64195 0.00001 0.00000 0.00029 0.00029 4.64225 R25 2.03304 0.00000 0.00000 0.00000 0.00000 2.03304 R26 2.62531 0.00000 0.00000 0.00005 0.00005 2.62536 R27 2.62541 -0.00002 0.00000 -0.00006 -0.00006 2.62536 R28 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R29 2.03005 -0.00002 0.00000 0.00001 0.00001 2.03007 R30 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03002 R31 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 A1 2.06318 0.00000 0.00000 -0.00010 -0.00010 2.06308 A2 2.06317 0.00000 0.00000 -0.00016 -0.00016 2.06301 A3 1.51415 0.00000 0.00000 0.00034 0.00034 1.51449 A4 1.90902 0.00000 0.00000 -0.00002 -0.00002 1.90900 A5 1.51443 0.00000 0.00000 0.00000 0.00000 1.51442 A6 2.10240 0.00001 0.00000 0.00025 0.00025 2.10265 A7 1.67939 0.00000 0.00000 0.00002 0.00002 1.67941 A8 1.86705 -0.00001 0.00000 -0.00036 -0.00036 1.86669 A9 1.86721 -0.00001 0.00000 -0.00038 -0.00038 1.86683 A10 1.03824 -0.00001 0.00000 -0.00045 -0.00045 1.03779 A11 0.95748 -0.00001 0.00000 -0.00070 -0.00070 0.95678 A12 2.07760 0.00000 0.00000 -0.00008 -0.00008 2.07751 A13 2.07423 0.00002 0.00000 0.00014 0.00014 2.07437 A14 1.46225 -0.00001 0.00000 -0.00004 -0.00004 1.46221 A15 1.77744 -0.00001 0.00000 0.00006 0.00006 1.77750 A16 2.22209 -0.00001 0.00000 0.00006 0.00006 2.22215 A17 1.98658 -0.00001 0.00000 -0.00003 -0.00003 1.98655 A18 2.28716 0.00000 0.00000 0.00007 0.00007 2.28723 A19 1.51894 0.00001 0.00000 0.00015 0.00015 1.51910 A20 1.49264 0.00001 0.00000 0.00015 0.00015 1.49279 A21 1.43665 -0.00001 0.00000 -0.00028 -0.00028 1.43638 A22 2.14166 -0.00001 0.00000 -0.00032 -0.00032 2.14134 A23 0.85172 0.00000 0.00000 0.00001 0.00001 0.85173 A24 0.85953 -0.00001 0.00000 -0.00019 -0.00019 0.85934 A25 0.76074 0.00000 0.00000 -0.00005 -0.00005 0.76069 A26 2.07466 -0.00001 0.00000 0.00004 0.00004 2.07470 A27 2.07766 -0.00001 0.00000 -0.00013 -0.00013 2.07753 A28 1.46187 0.00000 0.00000 0.00013 0.00013 1.46200 A29 2.22193 0.00000 0.00000 -0.00008 -0.00008 2.22186 A30 1.98659 0.00000 0.00000 0.00001 0.00001 1.98661 A31 2.14105 0.00001 0.00000 0.00015 0.00015 2.14120 A32 1.43564 0.00001 0.00000 0.00043 0.00043 1.43607 A33 2.28690 0.00001 0.00000 0.00004 0.00004 2.28694 A34 1.49226 0.00001 0.00000 0.00028 0.00028 1.49254 A35 1.51915 0.00001 0.00000 -0.00017 -0.00017 1.51898 A36 0.85944 -0.00001 0.00000 -0.00013 -0.00013 0.85932 A37 0.85160 0.00000 0.00000 0.00005 0.00005 0.85165 A38 0.76092 0.00000 0.00000 -0.00011 -0.00011 0.76081 A39 0.93463 0.00000 0.00000 0.00006 0.00006 0.93468 A40 1.03708 0.00000 0.00000 0.00015 0.00015 1.03723 A41 1.91085 -0.00001 0.00000 -0.00039 -0.00039 1.91046 A42 1.67906 0.00001 0.00000 -0.00001 -0.00001 1.67906 A43 1.03692 0.00001 0.00000 0.00019 0.00019 1.03711 A44 0.95547 0.00001 0.00000 0.00031 0.00031 0.95579 A45 1.51644 -0.00001 0.00000 -0.00039 -0.00039 1.51606 A46 1.86539 0.00001 0.00000 0.00031 0.00031 1.86570 A47 1.91112 -0.00001 0.00000 -0.00065 -0.00065 1.91047 A48 1.67932 0.00000 0.00000 0.00001 0.00001 1.67934 A49 1.51676 -0.00001 0.00000 -0.00066 -0.00066 1.51610 A50 1.86601 0.00000 0.00000 0.00010 0.00010 1.86611 A51 2.06282 0.00000 0.00000 0.00015 0.00015 2.06297 A52 2.06291 0.00000 0.00000 0.00012 0.00012 2.06303 A53 2.10340 0.00000 0.00000 -0.00038 -0.00038 2.10302 A54 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A55 2.22225 0.00000 0.00000 0.00004 0.00004 2.22228 A56 1.51947 0.00001 0.00000 0.00001 0.00001 1.51949 A57 1.43547 0.00001 0.00000 0.00037 0.00037 1.43585 A58 1.49357 -0.00001 0.00000 -0.00016 -0.00016 1.49340 A59 2.14043 0.00001 0.00000 0.00042 0.00042 2.14085 A60 2.07710 0.00000 0.00000 0.00013 0.00013 2.07723 A61 2.07525 -0.00001 0.00000 -0.00040 -0.00040 2.07486 A62 1.98624 0.00001 0.00000 0.00004 0.00004 1.98628 A63 1.28228 0.00000 0.00000 -0.00029 -0.00029 1.28199 A64 0.85944 -0.00001 0.00000 -0.00006 -0.00006 0.85938 A65 0.85206 -0.00001 0.00000 -0.00009 -0.00009 0.85198 A66 1.46249 0.00000 0.00000 0.00002 0.00002 1.46251 A67 2.28786 0.00000 0.00000 0.00006 0.00006 2.28792 A68 0.76096 -0.00001 0.00000 -0.00008 -0.00008 0.76089 A69 2.14018 0.00001 0.00000 0.00023 0.00023 2.14041 A70 1.49305 0.00001 0.00000 0.00033 0.00033 1.49338 A71 2.22298 -0.00001 0.00000 -0.00022 -0.00022 2.22276 A72 1.43482 0.00002 0.00000 0.00048 0.00048 1.43530 A73 1.51969 0.00001 0.00000 -0.00013 -0.00013 1.51956 A74 2.07509 -0.00002 0.00000 -0.00032 -0.00032 2.07477 A75 2.07689 0.00000 0.00000 0.00028 0.00028 2.07717 A76 1.98646 0.00001 0.00000 -0.00004 -0.00004 1.98642 D1 0.31661 0.00000 0.00000 -0.00034 -0.00034 0.31626 D2 2.87224 0.00000 0.00000 -0.00031 -0.00031 2.87192 D3 -2.02261 0.00000 0.00000 -0.00037 -0.00037 -2.02298 D4 -1.59063 -0.00001 0.00000 -0.00048 -0.00048 -1.59111 D5 -1.61030 -0.00001 0.00000 -0.00054 -0.00054 -1.61085 D6 3.10367 -0.00001 0.00000 -0.00040 -0.00040 3.10326 D7 -0.62389 0.00000 0.00000 -0.00037 -0.00037 -0.62427 D8 0.76445 -0.00001 0.00000 -0.00043 -0.00043 0.76402 D9 1.19643 -0.00001 0.00000 -0.00054 -0.00054 1.19589 D10 1.17676 -0.00002 0.00000 -0.00061 -0.00061 1.17615 D11 2.33995 0.00000 0.00000 -0.00039 -0.00039 2.33956 D12 -1.38761 0.00000 0.00000 -0.00035 -0.00035 -1.38796 D13 0.00073 0.00000 0.00000 -0.00041 -0.00041 0.00032 D14 0.43271 -0.00001 0.00000 -0.00052 -0.00052 0.43219 D15 0.41304 -0.00001 0.00000 -0.00059 -0.00059 0.41245 D16 1.98445 0.00000 0.00000 -0.00058 -0.00058 1.98387 D17 -1.74310 0.00000 0.00000 -0.00055 -0.00055 -1.74366 D18 -0.35477 0.00000 0.00000 -0.00061 -0.00061 -0.35537 D19 0.07722 -0.00001 0.00000 -0.00072 -0.00072 0.07650 D20 0.05754 -0.00001 0.00000 -0.00079 -0.00079 0.05676 D21 -2.87248 0.00002 0.00000 0.00038 0.00038 -2.87210 D22 -0.31590 -0.00001 0.00000 0.00022 0.00022 -0.31568 D23 2.02277 0.00000 0.00000 0.00031 0.00031 2.02308 D24 1.61126 0.00001 0.00000 -0.00023 -0.00023 1.61102 D25 0.62365 0.00002 0.00000 0.00043 0.00043 0.62407 D26 -3.10296 -0.00001 0.00000 0.00027 0.00028 -3.10269 D27 -0.76429 0.00000 0.00000 0.00036 0.00036 -0.76393 D28 -1.17580 0.00001 0.00000 -0.00018 -0.00018 -1.17599 D29 1.74310 0.00002 0.00000 0.00025 0.00025 1.74335 D30 -1.98351 -0.00001 0.00000 0.00009 0.00009 -1.98341 D31 0.35517 0.00000 0.00000 0.00018 0.00018 0.35535 D32 -0.05635 0.00001 0.00000 -0.00037 -0.00037 -0.05671 D33 3.09594 -0.00001 0.00000 -0.00053 -0.00053 3.09541 D34 -1.11836 -0.00001 0.00000 -0.00063 -0.00063 -1.11898 D35 -1.18390 -0.00001 0.00000 -0.00063 -0.00063 -1.18453 D36 -1.64555 -0.00001 0.00000 -0.00074 -0.00074 -1.64629 D37 -2.46363 0.00001 0.00000 0.00029 0.00029 -2.46334 D38 -1.43528 0.00000 0.00000 0.00026 0.00026 -1.43502 D39 2.14273 0.00000 0.00000 0.00068 0.00068 2.14341 D40 -1.98474 0.00000 0.00000 0.00112 0.00112 -1.98362 D41 1.67542 0.00001 0.00000 0.00040 0.00040 1.67582 D42 2.70377 0.00001 0.00000 0.00036 0.00036 2.70414 D43 -0.00140 0.00001 0.00000 0.00079 0.00079 -0.00061 D44 2.15431 0.00001 0.00000 0.00123 0.00123 2.15554 D45 2.52939 0.00000 0.00000 0.00009 0.00009 2.52947 D46 -2.72544 0.00000 0.00000 0.00005 0.00005 -2.72540 D47 0.85256 0.00000 0.00000 0.00047 0.00047 0.85304 D48 3.00828 0.00000 0.00000 0.00091 0.00091 3.00919 D49 -0.39510 0.00001 0.00000 0.00026 0.00026 -0.39484 D50 -0.85415 0.00001 0.00000 0.00031 0.00031 -0.85384 D51 -2.14572 0.00001 0.00000 0.00080 0.00080 -2.14492 D52 -0.00140 0.00001 0.00000 0.00079 0.00079 -0.00061 D53 -2.55127 0.00001 0.00000 0.00038 0.00038 -2.55089 D54 -3.01032 0.00001 0.00000 0.00043 0.00043 -3.00989 D55 1.98130 0.00002 0.00000 0.00092 0.00092 1.98222 D56 -2.15757 0.00001 0.00000 0.00091 0.00091 -2.15666 D57 -3.09931 0.00000 0.00000 0.00005 0.00005 -3.09927 D58 2.72482 0.00000 0.00000 0.00010 0.00010 2.72492 D59 1.43325 0.00001 0.00000 0.00059 0.00059 1.43384 D60 -2.70561 0.00000 0.00000 0.00058 0.00058 -2.70504 D61 -2.07115 0.00000 0.00000 0.00006 0.00006 -2.07109 D62 -2.53020 0.00000 0.00000 0.00011 0.00011 -2.53009 D63 2.46141 0.00001 0.00000 0.00060 0.00060 2.46202 D64 -1.67745 0.00000 0.00000 0.00059 0.00059 -1.67686 D65 0.90188 0.00001 0.00000 0.00031 0.00031 0.90219 D66 0.39511 0.00000 0.00000 -0.00026 -0.00026 0.39486 D67 0.85432 -0.00001 0.00000 -0.00036 -0.00036 0.85396 D68 2.14521 -0.00001 0.00000 -0.00029 -0.00029 2.14492 D69 0.00077 -0.00001 0.00000 -0.00023 -0.00023 0.00053 D70 2.55088 -0.00001 0.00000 -0.00030 -0.00030 2.55058 D71 3.01009 -0.00001 0.00000 -0.00040 -0.00040 3.00969 D72 -1.98221 -0.00001 0.00000 -0.00033 -0.00033 -1.98254 D73 2.15653 -0.00001 0.00000 -0.00027 -0.00027 2.15626 D74 2.07156 0.00000 0.00000 -0.00074 -0.00074 2.07082 D75 2.53077 0.00000 0.00000 -0.00085 -0.00085 2.52992 D76 -2.46153 -0.00001 0.00000 -0.00078 -0.00078 -2.46230 D77 1.67721 0.00000 0.00000 -0.00072 -0.00072 1.67649 D78 3.10007 0.00000 0.00000 -0.00085 -0.00085 3.09922 D79 -2.72390 0.00000 0.00000 -0.00095 -0.00095 -2.72486 D80 -1.43302 -0.00001 0.00000 -0.00088 -0.00088 -1.43390 D81 2.70572 0.00000 0.00000 -0.00083 -0.00083 2.70490 D82 -2.02897 -0.00001 0.00000 -0.00065 -0.00065 -2.02962 D83 -0.90258 0.00000 0.00000 0.00025 0.00025 -0.90234 D84 0.41206 0.00000 0.00000 -0.00015 -0.00015 0.41191 D85 2.33941 0.00000 0.00000 0.00004 0.00004 2.33945 D86 -1.38792 0.00000 0.00000 -0.00036 -0.00036 -1.38828 D87 0.05629 0.00000 0.00000 -0.00011 -0.00011 0.05617 D88 1.98364 0.00000 0.00000 0.00007 0.00007 1.98371 D89 -1.74369 0.00000 0.00000 -0.00032 -0.00032 -1.74402 D90 -1.61362 0.00001 0.00000 0.00056 0.00056 -1.61305 D91 0.31373 0.00002 0.00000 0.00075 0.00075 0.31449 D92 2.86959 0.00001 0.00000 0.00035 0.00035 2.86994 D93 1.17455 0.00000 0.00000 0.00024 0.00024 1.17479 D94 3.10190 0.00001 0.00000 0.00043 0.00043 3.10233 D95 -0.62543 0.00000 0.00000 0.00003 0.00003 -0.62540 D96 0.00073 0.00000 0.00000 -0.00041 -0.00041 0.00032 D97 -0.41111 0.00001 0.00000 -0.00070 -0.00070 -0.41181 D98 1.38832 0.00001 0.00000 -0.00046 -0.00046 1.38787 D99 -2.33922 0.00000 0.00000 -0.00060 -0.00060 -2.33982 D100 0.35674 -0.00001 0.00000 -0.00059 -0.00059 0.35615 D101 -0.05510 0.00000 0.00000 -0.00088 -0.00088 -0.05598 D102 1.74433 0.00000 0.00000 -0.00064 -0.00064 1.74369 D103 -1.98321 -0.00001 0.00000 -0.00078 -0.00078 -1.98399 D104 2.02594 -0.00001 0.00000 -0.00083 -0.00083 2.02511 D105 1.61411 0.00000 0.00000 -0.00112 -0.00112 1.61299 D106 -2.86965 0.00000 0.00000 -0.00088 -0.00088 -2.87053 D107 -0.31400 -0.00001 0.00000 -0.00102 -0.00102 -0.31503 D108 -0.76220 0.00000 0.00000 -0.00052 -0.00052 -0.76272 D109 -1.17404 0.00000 0.00000 -0.00081 -0.00081 -1.17485 D110 0.62539 0.00000 0.00000 -0.00057 -0.00057 0.62483 D111 -3.10215 0.00000 0.00000 -0.00071 -0.00071 -3.10286 D112 -0.85813 0.00000 0.00000 0.00011 0.00011 -0.85802 D113 -0.55781 -0.00001 0.00000 -0.00002 -0.00002 -0.55784 D114 1.38630 0.00000 0.00000 0.00026 0.00026 1.38657 D115 -2.31201 -0.00001 0.00000 -0.00007 -0.00007 -2.31209 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-2.139779D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7762 -DE/DX = 0.0 ! ! R5 R(1,14) 2.6762 -DE/DX = 0.0 ! ! R6 R(1,15) 2.7757 -DE/DX = 0.0 ! ! R7 R(3,4) 1.076 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R11 R(3,12) 2.4573 -DE/DX = 0.0 ! ! R12 R(3,13) 2.3919 -DE/DX = 0.0 ! ! R13 R(4,11) 2.4567 -DE/DX = 0.0 ! ! R14 R(5,9) 2.7767 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3928 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R17 R(6,8) 1.076 -DE/DX = 0.0 ! ! R18 R(6,9) 2.6771 -DE/DX = 0.0 ! ! R19 R(6,14) 2.0202 -DE/DX = 0.0 ! ! R20 R(6,15) 2.3913 -DE/DX = 0.0 ! ! R21 R(6,16) 2.457 -DE/DX = 0.0 ! ! R22 R(7,9) 2.7771 -DE/DX = 0.0 ! ! R23 R(7,14) 2.392 -DE/DX = 0.0 ! ! R24 R(8,14) 2.4564 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R26 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R28 R(11,12) 1.076 -DE/DX = 0.0 ! ! R29 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2117 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.211 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.7544 -DE/DX = 0.0 ! ! A4 A(2,1,14) 109.3786 -DE/DX = 0.0 ! ! A5 A(2,1,15) 86.7702 -DE/DX = 0.0 ! ! A6 A(3,1,6) 120.4587 -DE/DX = 0.0 ! ! A7 A(3,1,14) 96.2218 -DE/DX = 0.0 ! ! A8 A(3,1,15) 106.974 -DE/DX = 0.0 ! ! A9 A(6,1,13) 106.9834 -DE/DX = 0.0 ! ! A10 A(13,1,14) 59.4867 -DE/DX = 0.0 ! ! A11 A(13,1,15) 54.8595 -DE/DX = 0.0 ! ! A12 A(1,3,4) 119.0376 -DE/DX = 0.0 ! ! A13 A(1,3,5) 118.8445 -DE/DX = 0.0 ! ! A14 A(1,3,9) 83.7807 -DE/DX = 0.0 ! ! A15 A(1,3,11) 101.84 -DE/DX = 0.0 ! ! A16 A(1,3,12) 127.3162 -DE/DX = 0.0 ! ! A17 A(4,3,5) 113.8227 -DE/DX = 0.0 ! ! A18 A(4,3,9) 131.0448 -DE/DX = 0.0 ! ! A19 A(4,3,12) 87.0291 -DE/DX = 0.0 ! ! A20 A(4,3,13) 85.5219 -DE/DX = 0.0 ! ! A21 A(5,3,12) 82.3141 -DE/DX = 0.0 ! ! A22 A(5,3,13) 122.7081 -DE/DX = 0.0 ! ! A23 A(9,3,12) 48.7998 -DE/DX = 0.0 ! ! A24 A(9,3,13) 49.2473 -DE/DX = 0.0 ! ! A25 A(12,3,13) 43.5873 -DE/DX = 0.0 ! ! A26 A(1,6,7) 118.8694 -DE/DX = 0.0 ! ! A27 A(1,6,8) 119.0414 -DE/DX = 0.0 ! ! A28 A(1,6,9) 83.7588 -DE/DX = 0.0 ! ! A29 A(1,6,16) 127.3074 -DE/DX = 0.0 ! ! A30 A(7,6,8) 113.8234 -DE/DX = 0.0 ! ! A31 A(7,6,15) 122.673 -DE/DX = 0.0 ! ! A32 A(7,6,16) 82.2561 -DE/DX = 0.0 ! ! A33 A(8,6,9) 131.0297 -DE/DX = 0.0 ! ! A34 A(8,6,15) 85.5002 -DE/DX = 0.0 ! ! A35 A(8,6,16) 87.0408 -DE/DX = 0.0 ! ! A36 A(9,6,15) 49.2425 -DE/DX = 0.0 ! ! A37 A(9,6,16) 48.7931 -DE/DX = 0.0 ! ! A38 A(15,6,16) 43.5974 -DE/DX = 0.0 ! ! A39 A(3,9,6) 53.5502 -DE/DX = 0.0 ! ! A40 A(3,9,7) 59.4201 -DE/DX = 0.0 ! ! A41 A(3,9,10) 109.4835 -DE/DX = 0.0 ! ! A42 A(3,9,14) 96.2032 -DE/DX = 0.0 ! ! A43 A(5,9,6) 59.411 -DE/DX = 0.0 ! ! A44 A(5,9,7) 54.7445 -DE/DX = 0.0 ! ! A45 A(5,9,10) 86.8857 -DE/DX = 0.0 ! ! A46 A(5,9,14) 106.8792 -DE/DX = 0.0 ! ! A47 A(6,9,10) 109.4989 -DE/DX = 0.0 ! ! A48 A(6,9,11) 96.2182 -DE/DX = 0.0 ! ! A49 A(7,9,10) 86.9039 -DE/DX = 0.0 ! ! A50 A(7,9,11) 106.9147 -DE/DX = 0.0 ! ! A51 A(10,9,11) 118.1908 -DE/DX = 0.0 ! ! A52 A(10,9,14) 118.196 -DE/DX = 0.0 ! ! A53 A(11,9,14) 120.5158 -DE/DX = 0.0 ! ! A54 A(4,11,5) 43.5899 -DE/DX = 0.0 ! ! A55 A(4,11,9) 127.3253 -DE/DX = 0.0 ! ! A56 A(4,11,12) 87.0594 -DE/DX = 0.0 ! ! A57 A(4,11,13) 82.2466 -DE/DX = 0.0 ! ! A58 A(5,11,12) 85.5751 -DE/DX = 0.0 ! ! A59 A(5,11,13) 122.6377 -DE/DX = 0.0 ! ! A60 A(9,11,12) 119.009 -DE/DX = 0.0 ! ! A61 A(9,11,13) 118.9033 -DE/DX = 0.0 ! ! A62 A(12,11,13) 113.803 -DE/DX = 0.0 ! ! A63 A(1,13,11) 73.4695 -DE/DX = 0.0 ! ! A64 A(1,14,7) 49.2423 -DE/DX = 0.0 ! ! A65 A(1,14,8) 48.8196 -DE/DX = 0.0 ! ! A66 A(1,14,9) 83.7942 -DE/DX = 0.0 ! ! A67 A(1,14,16) 131.0849 -DE/DX = 0.0 ! ! A68 A(7,14,8) 43.6001 -DE/DX = 0.0 ! ! A69 A(7,14,15) 122.6232 -DE/DX = 0.0 ! ! A70 A(7,14,16) 85.5457 -DE/DX = 0.0 ! ! A71 A(8,14,9) 127.3675 -DE/DX = 0.0 ! ! A72 A(8,14,15) 82.2093 -DE/DX = 0.0 ! ! A73 A(8,14,16) 87.0718 -DE/DX = 0.0 ! ! A74 A(9,14,15) 118.8939 -DE/DX = 0.0 ! ! A75 A(9,14,16) 118.997 -DE/DX = 0.0 ! ! A76 A(15,14,16) 113.8155 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.1403 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.567 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.8871 -DE/DX = 0.0 ! ! D4 D(2,1,3,11) -91.1363 -DE/DX = 0.0 ! ! D5 D(2,1,3,12) -92.2635 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.827 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -35.7464 -DE/DX = 0.0 ! ! D8 D(6,1,3,9) 43.7995 -DE/DX = 0.0 ! ! D9 D(6,1,3,11) 68.5504 -DE/DX = 0.0 ! ! D10 D(6,1,3,12) 67.4232 -DE/DX = 0.0 ! ! D11 D(14,1,3,4) 134.0692 -DE/DX = 0.0 ! ! D12 D(14,1,3,5) -79.5042 -DE/DX = 0.0 ! ! D13 D(14,1,3,9) 0.0418 -DE/DX = 0.0 ! ! D14 D(14,1,3,11) 24.7926 -DE/DX = 0.0 ! ! D15 D(14,1,3,12) 23.6654 -DE/DX = 0.0 ! ! D16 D(15,1,3,4) 113.7008 -DE/DX = 0.0 ! ! D17 D(15,1,3,5) -99.8725 -DE/DX = 0.0 ! ! D18 D(15,1,3,9) -20.3266 -DE/DX = 0.0 ! ! D19 D(15,1,3,11) 4.4243 -DE/DX = 0.0 ! ! D20 D(15,1,3,12) 3.2971 -DE/DX = 0.0 ! ! D21 D(2,1,6,7) -164.5808 -DE/DX = 0.0 ! ! D22 D(2,1,6,8) -18.0997 -DE/DX = 0.0 ! ! D23 D(2,1,6,9) 115.8963 -DE/DX = 0.0 ! ! D24 D(2,1,6,16) 92.3183 -DE/DX = 0.0 ! ! D25 D(3,1,6,7) 35.7324 -DE/DX = 0.0 ! ! D26 D(3,1,6,8) -177.7866 -DE/DX = 0.0 ! ! D27 D(3,1,6,9) -43.7905 -DE/DX = 0.0 ! ! D28 D(3,1,6,16) -67.3686 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) 99.8724 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) -113.6465 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) 20.3495 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) -3.2285 -DE/DX = 0.0 ! ! D33 D(2,1,13,11) 177.3843 -DE/DX = 0.0 ! ! D34 D(6,1,13,11) -64.0771 -DE/DX = 0.0 ! ! D35 D(14,1,13,11) -67.8324 -DE/DX = 0.0 ! ! D36 D(15,1,13,11) -94.2829 -DE/DX = 0.0 ! ! D37 D(2,1,14,7) -141.1559 -DE/DX = 0.0 ! ! D38 D(2,1,14,8) -82.2355 -DE/DX = 0.0 ! ! D39 D(2,1,14,9) 122.7692 -DE/DX = 0.0 ! ! D40 D(2,1,14,16) -113.7173 -DE/DX = 0.0 ! ! D41 D(3,1,14,7) 95.9945 -DE/DX = 0.0 ! ! D42 D(3,1,14,8) 154.9148 -DE/DX = 0.0 ! ! D43 D(3,1,14,9) -0.0804 -DE/DX = 0.0 ! ! D44 D(3,1,14,16) 123.433 -DE/DX = 0.0 ! ! D45 D(13,1,14,7) 144.9232 -DE/DX = 0.0 ! ! D46 D(13,1,14,8) -156.1565 -DE/DX = 0.0 ! ! D47 D(13,1,14,9) 48.8483 -DE/DX = 0.0 ! ! D48 D(13,1,14,16) 172.3617 -DE/DX = 0.0 ! ! D49 D(1,3,9,6) -22.6377 -DE/DX = 0.0 ! ! D50 D(1,3,9,7) -48.9394 -DE/DX = 0.0 ! ! D51 D(1,3,9,10) -122.9409 -DE/DX = 0.0 ! ! D52 D(1,3,9,14) -0.0804 -DE/DX = 0.0 ! ! D53 D(4,3,9,6) -146.1768 -DE/DX = 0.0 ! ! D54 D(4,3,9,7) -172.4785 -DE/DX = 0.0 ! ! D55 D(4,3,9,10) 113.52 -DE/DX = 0.0 ! ! D56 D(4,3,9,14) -123.6195 -DE/DX = 0.0 ! ! D57 D(12,3,9,6) -177.5776 -DE/DX = 0.0 ! ! D58 D(12,3,9,7) 156.1208 -DE/DX = 0.0 ! ! D59 D(12,3,9,10) 82.1193 -DE/DX = 0.0 ! ! D60 D(12,3,9,14) -155.0203 -DE/DX = 0.0 ! ! D61 D(13,3,9,6) -118.6682 -DE/DX = 0.0 ! ! D62 D(13,3,9,7) -144.9699 -DE/DX = 0.0 ! ! D63 D(13,3,9,10) 141.0286 -DE/DX = 0.0 ! ! D64 D(13,3,9,14) -96.1109 -DE/DX = 0.0 ! ! D65 D(3,5,9,11) 51.674 -DE/DX = 0.0 ! ! D66 D(1,6,9,3) 22.6383 -DE/DX = 0.0 ! ! D67 D(1,6,9,5) 48.9492 -DE/DX = 0.0 ! ! D68 D(1,6,9,10) 122.9113 -DE/DX = 0.0 ! ! D69 D(1,6,9,11) 0.0439 -DE/DX = 0.0 ! ! D70 D(8,6,9,3) 146.1547 -DE/DX = 0.0 ! ! D71 D(8,6,9,5) 172.4656 -DE/DX = 0.0 ! ! D72 D(8,6,9,10) -113.5722 -DE/DX = 0.0 ! ! D73 D(8,6,9,11) 123.5603 -DE/DX = 0.0 ! ! D74 D(15,6,9,3) 118.6918 -DE/DX = 0.0 ! ! D75 D(15,6,9,5) 145.0026 -DE/DX = 0.0 ! ! D76 D(15,6,9,10) -141.0352 -DE/DX = 0.0 ! ! D77 D(15,6,9,11) 96.0973 -DE/DX = 0.0 ! ! D78 D(16,6,9,3) 177.6211 -DE/DX = 0.0 ! ! D79 D(16,6,9,5) -156.0681 -DE/DX = 0.0 ! ! D80 D(16,6,9,10) -82.1059 -DE/DX = 0.0 ! ! D81 D(16,6,9,11) 155.0266 -DE/DX = 0.0 ! ! D82 D(14,6,15,1) -116.2513 -DE/DX = 0.0 ! ! D83 D(6,7,9,14) -51.7142 -DE/DX = 0.0 ! ! D84 D(6,9,11,4) 23.6092 -DE/DX = 0.0 ! ! D85 D(6,9,11,12) 134.0382 -DE/DX = 0.0 ! ! D86 D(6,9,11,13) -79.5221 -DE/DX = 0.0 ! ! D87 D(7,9,11,4) 3.225 -DE/DX = 0.0 ! ! D88 D(7,9,11,12) 113.6541 -DE/DX = 0.0 ! ! D89 D(7,9,11,13) -99.9062 -DE/DX = 0.0 ! ! D90 D(10,9,11,4) -92.4534 -DE/DX = 0.0 ! ! D91 D(10,9,11,12) 17.9757 -DE/DX = 0.0 ! ! D92 D(10,9,11,13) 164.4153 -DE/DX = 0.0 ! ! D93 D(14,9,11,4) 67.2966 -DE/DX = 0.0 ! ! D94 D(14,9,11,12) 177.7257 -DE/DX = 0.0 ! ! D95 D(14,9,11,13) -35.8347 -DE/DX = 0.0 ! ! D96 D(3,9,14,1) 0.0417 -DE/DX = 0.0 ! ! D97 D(3,9,14,8) -23.5547 -DE/DX = 0.0 ! ! D98 D(3,9,14,15) 79.545 -DE/DX = 0.0 ! ! D99 D(3,9,14,16) -134.0275 -DE/DX = 0.0 ! ! D100 D(5,9,14,1) 20.4397 -DE/DX = 0.0 ! ! D101 D(5,9,14,8) -3.1568 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) 99.9429 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) -113.6295 -DE/DX = 0.0 ! ! D104 D(10,9,14,1) 116.0781 -DE/DX = 0.0 ! ! D105 D(10,9,14,8) 92.4816 -DE/DX = 0.0 ! ! D106 D(10,9,14,15) -164.4187 -DE/DX = 0.0 ! ! D107 D(10,9,14,16) -17.9911 -DE/DX = 0.0 ! ! D108 D(11,9,14,1) -43.6709 -DE/DX = 0.0 ! ! D109 D(11,9,14,8) -67.2673 -DE/DX = 0.0 ! ! D110 D(11,9,14,15) 35.8324 -DE/DX = 0.0 ! ! D111 D(11,9,14,16) -177.7401 -DE/DX = 0.0 ! ! D112 D(4,11,13,1) -49.1672 -DE/DX = 0.0 ! ! D113 D(5,11,13,1) -31.9603 -DE/DX = 0.0 ! ! D114 D(9,11,13,1) 79.4294 -DE/DX = 0.0 ! ! D115 D(12,11,13,1) -132.4685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234170 -2.138845 -0.299294 2 1 0 -0.006816 -1.091735 -0.353183 3 6 0 1.549204 -2.522819 -0.529988 4 1 0 2.328618 -1.784193 -0.461524 5 1 0 1.859602 -3.509352 -0.239481 6 6 0 -0.800053 -3.058023 -0.423907 7 1 0 -0.627668 -4.076071 -0.127518 8 1 0 -1.813226 -2.727671 -0.275157 9 6 0 0.503437 -3.783399 -2.646907 10 1 0 0.744696 -4.830610 -2.596192 11 6 0 1.537989 -2.864734 -2.521263 12 1 0 2.550851 -3.195845 -2.670510 13 1 0 1.366764 -1.846268 -2.816970 14 6 0 -0.811828 -3.400794 -2.414803 15 1 0 -1.124272 -2.414570 -2.704121 16 1 0 -1.590100 -4.140674 -2.483183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 C 1.389234 2.121428 0.000000 4 H 2.130448 2.438337 1.075984 0.000000 5 H 2.126945 3.056356 1.074238 1.801514 0.000000 6 C 1.389257 2.121442 2.411785 3.378261 2.703974 7 H 2.127233 3.056574 2.704320 3.755516 2.553472 8 H 2.130524 2.438338 3.378290 4.252030 3.755258 9 C 2.878950 3.573035 2.676572 3.479082 2.776686 10 H 3.575189 4.424369 3.200364 4.043053 2.922811 11 C 2.676566 3.198518 2.020448 2.456663 2.392801 12 H 3.479501 4.042146 2.457254 2.630926 2.546765 13 H 2.776160 2.919981 2.391923 2.545023 3.106796 14 C 2.676193 3.198449 3.146084 4.036224 3.446788 15 H 2.775713 2.919847 3.447615 4.165221 4.022002 16 H 3.479175 4.042241 4.035797 4.999646 4.163317 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.076001 1.801535 0.000000 9 C 2.677122 2.777117 3.479466 0.000000 10 H 3.201115 2.923537 4.043825 1.075838 0.000000 11 C 3.146856 3.447815 4.036635 1.389255 2.121225 12 H 4.036679 4.164684 5.000207 2.130183 2.437247 13 H 3.448217 4.022802 4.165336 2.127612 3.056469 14 C 2.020222 2.391984 2.456415 1.389310 2.121330 15 H 2.391343 3.105815 2.544121 2.127534 3.056458 16 H 2.457015 2.545507 2.630920 2.130105 2.437223 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074259 1.801352 0.000000 14 C 2.412537 3.378609 2.706391 0.000000 15 H 2.706236 3.757399 2.557531 1.074227 0.000000 16 H 3.378522 4.251502 3.757494 1.076014 1.801456 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 1.412216 0.004875 0.278241 2 1 0 1.802880 0.006453 1.280636 3 6 0 0.972817 1.209093 -0.257256 4 1 0 1.292968 2.130432 0.197036 5 1 0 0.818694 1.278997 -1.318079 6 6 0 0.981431 -1.202676 -0.256811 7 1 0 0.827465 -1.274460 -1.317531 8 1 0 1.307598 -2.121573 0.198187 9 6 0 -1.412617 -0.004719 -0.277258 10 1 0 -1.806232 -0.005924 -1.278504 11 6 0 -0.981120 1.202995 0.256846 12 1 0 -1.308033 2.121439 -0.198552 13 1 0 -0.826426 1.275974 1.317401 14 6 0 -0.972478 -1.209527 0.256501 15 1 0 -0.817284 -1.281540 1.317016 16 1 0 -1.293125 -2.130037 -0.199188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910432 4.0341295 2.4719889 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95523 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65472 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50798 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28104 Alpha virt. eigenvalues -- 0.14416 0.20680 0.28003 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37759 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38827 0.41866 0.53035 0.53981 Alpha virt. eigenvalues -- 0.57316 0.57352 0.88007 0.88848 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09157 1.12136 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28948 1.29576 1.31546 1.33181 Alpha virt. eigenvalues -- 1.34291 1.38376 1.40631 1.41961 1.43378 Alpha virt. eigenvalues -- 1.45989 1.48873 1.61262 1.62757 1.67678 Alpha virt. eigenvalues -- 1.77724 1.95846 2.00059 2.28237 2.30834 Alpha virt. eigenvalues -- 2.75457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303970 0.407664 0.438491 -0.044432 -0.049792 0.438466 2 H 0.407664 0.468634 -0.042329 -0.002370 0.002274 -0.042332 3 C 0.438491 -0.042329 5.373265 0.387652 0.397104 -0.113047 4 H -0.044432 -0.002370 0.387652 0.471673 -0.024062 0.003387 5 H -0.049792 0.002274 0.397104 -0.024062 0.474375 0.000546 6 C 0.438466 -0.042332 -0.113047 0.003387 0.000546 5.373296 7 H -0.049735 0.002272 0.000550 -0.000041 0.001861 0.397093 8 H -0.044432 -0.002368 0.003386 -0.000062 -0.000041 0.387649 9 C -0.052658 0.000011 -0.055829 0.001081 -0.006376 -0.055749 10 H 0.000009 0.000004 0.000216 -0.000016 0.000395 0.000216 11 C -0.055843 0.000215 0.093276 -0.010584 -0.020955 -0.018441 12 H 0.001086 -0.000016 -0.010525 -0.000293 -0.000559 0.000187 13 H -0.006417 0.000400 -0.021041 -0.000565 0.000959 0.000459 14 C -0.055921 0.000216 -0.018476 0.000187 0.000463 0.093271 15 H -0.006425 0.000400 0.000461 -0.000011 -0.000005 -0.021078 16 H 0.001088 -0.000016 0.000188 0.000000 -0.000011 -0.010543 7 8 9 10 11 12 1 C -0.049735 -0.044432 -0.052658 0.000009 -0.055843 0.001086 2 H 0.002272 -0.002368 0.000011 0.000004 0.000215 -0.000016 3 C 0.000550 0.003386 -0.055829 0.000216 0.093276 -0.010525 4 H -0.000041 -0.000062 0.001081 -0.000016 -0.010584 -0.000293 5 H 0.001861 -0.000041 -0.006376 0.000395 -0.020955 -0.000559 6 C 0.397093 0.387649 -0.055749 0.000216 -0.018441 0.000187 7 H 0.474306 -0.024059 -0.006371 0.000395 0.000462 -0.000011 8 H -0.024059 0.471675 0.001082 -0.000016 0.000187 0.000000 9 C -0.006371 0.001082 5.303667 0.407712 0.438472 -0.044486 10 H 0.000395 -0.000016 0.407712 0.468638 -0.042367 -0.002379 11 C 0.000462 0.000187 0.438472 -0.042367 5.373089 0.387623 12 H -0.000011 0.000000 -0.044486 -0.002379 0.387623 0.471806 13 H -0.000005 -0.000011 -0.049685 0.002271 0.397100 -0.024099 14 C -0.021001 -0.010589 0.438453 -0.042354 -0.112790 0.003384 15 H 0.000962 -0.000568 -0.049696 0.002271 0.000568 -0.000042 16 H -0.000563 -0.000293 -0.044496 -0.002379 0.003384 -0.000062 13 14 15 16 1 C -0.006417 -0.055921 -0.006425 0.001088 2 H 0.000400 0.000216 0.000400 -0.000016 3 C -0.021041 -0.018476 0.000461 0.000188 4 H -0.000565 0.000187 -0.000011 0.000000 5 H 0.000959 0.000463 -0.000005 -0.000011 6 C 0.000459 0.093271 -0.021078 -0.010543 7 H -0.000005 -0.021001 0.000962 -0.000563 8 H -0.000011 -0.010589 -0.000568 -0.000293 9 C -0.049685 0.438453 -0.049696 -0.044496 10 H 0.002271 -0.042354 0.002271 -0.002379 11 C 0.397100 -0.112790 0.000568 0.003384 12 H -0.024099 0.003384 -0.000042 -0.000062 13 H 0.474403 0.000565 0.001849 -0.000042 14 C 0.000565 5.373339 0.397110 0.387632 15 H 0.001849 0.397110 0.474401 -0.024082 16 H -0.000042 0.387632 -0.024082 0.471824 Mulliken atomic charges: 1 1 C -0.225118 2 H 0.207341 3 C -0.433340 4 H 0.218456 5 H 0.223825 6 C -0.433378 7 H 0.223885 8 H 0.218460 9 C -0.225132 10 H 0.207384 11 C -0.433397 12 H 0.218386 13 H 0.223859 14 C -0.433488 15 H 0.223884 16 H 0.218371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017778 3 C 0.008942 6 C 0.008967 9 C -0.017747 11 C 0.008849 14 C 0.008767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3766 YY= -35.6410 ZZ= -36.8766 XY= -0.0313 XZ= 2.0276 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3238 ZZ= 2.0881 XY= -0.0313 XZ= 2.0276 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0236 YYY= 0.0021 ZZZ= 0.0032 XYY= 0.0048 XXY= 0.0043 XXZ= -0.0192 XZZ= 0.0069 YZZ= -0.0009 YYZ= 0.0027 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5837 YYYY= -308.1659 ZZZZ= -86.5039 XXXY= -0.2120 XXXZ= 13.2489 YYYX= -0.0672 YYYZ= 0.0441 ZZZX= 2.6614 ZZZY= 0.0123 XXYY= -111.4817 XXZZ= -73.4558 YYZZ= -68.8255 XXYZ= 0.0177 YYXZ= 4.0253 ZZXY= -0.0081 N-N= 2.317678312634D+02 E-N=-1.001876656108D+03 KE= 2.312269356032D+02 1|1|UNPC-CHWS-278|FTS|RHF|3-21G|C6H10|DK2710|27-Nov-2012|0||# opt=(ts, noeigen,modredundant) freq hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,0.2341703278,-2.1388447076,-0.2992935455|H,-0.0068157816,- 1.0917354089,-0.3531831324|C,1.5492041374,-2.5228191065,-0.5299876859| H,2.3286181707,-1.7841926405,-0.4615235666|H,1.8596019422,-3.509351749 3,-0.2394812048|C,-0.800053327,-3.0580230249,-0.4239071254|H,-0.627668 1619,-4.0760713834,-0.1275175336|H,-1.8132264303,-2.7276708941,-0.2751 572008|C,0.503436854,-3.7833993329,-2.6469065915|H,0.744696325,-4.8306 097678,-2.5961921621|C,1.5379885079,-2.8647337677,-2.5212632082|H,2.55 08505686,-3.1958450884,-2.6705104389|H,1.3667643939,-1.846268412,-2.81 69700851|C,-0.811828186,-3.4007942944,-2.4148027512|H,-1.1242720088,-2 .414570468,-2.7041206416|H,-1.5901002119,-4.1406742535,-2.4831825763|| Version=EM64W-G09RevC.01|State=1-A|HF=-231.6193219|RMSD=4.174e-009|RMS F=3.410e-005|Dipole=0.0001343,-0.0001642,0.000152|Quadrupole=2.4433694 ,1.7588929,-4.2022623,0.1122591,-0.0472808,-1.117968|PG=C01 [X(C6H10)] ||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:48:56 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: C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Fragment\ChairTSFreq+Opt.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2341703278,-2.1388447076,-0.2992935455 H,0,-0.0068157816,-1.0917354089,-0.3531831324 C,0,1.5492041374,-2.5228191065,-0.5299876859 H,0,2.3286181707,-1.7841926405,-0.4615235666 H,0,1.8596019422,-3.5093517493,-0.2394812048 C,0,-0.800053327,-3.0580230249,-0.4239071254 H,0,-0.6276681619,-4.0760713834,-0.1275175336 H,0,-1.8132264303,-2.7276708941,-0.2751572008 C,0,0.503436854,-3.7833993329,-2.6469065915 H,0,0.744696325,-4.8306097678,-2.5961921621 C,0,1.5379885079,-2.8647337677,-2.5212632082 H,0,2.5508505686,-3.1958450884,-2.6705104389 H,0,1.3667643939,-1.846268412,-2.8169700851 C,0,-0.811828186,-3.4007942944,-2.4148027512 H,0,-1.1242720088,-2.414570468,-2.7041206416 H,0,-1.5901002119,-4.1406742535,-2.4831825763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7762 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.6762 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.7757 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.4573 calculate D2E/DX2 analytically ! ! R12 R(3,13) 2.3919 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.4567 calculate D2E/DX2 analytically ! ! R14 R(5,9) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3928 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,9) 2.6771 calculate D2E/DX2 analytically ! ! R19 R(6,14) 2.0202 calculate D2E/DX2 analytically ! ! R20 R(6,15) 2.3913 calculate D2E/DX2 analytically ! ! R21 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R22 R(7,9) 2.7771 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.392 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.4564 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2117 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.211 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.7544 calculate D2E/DX2 analytically ! ! A4 A(2,1,14) 109.3786 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 86.7702 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 120.4587 calculate D2E/DX2 analytically ! ! A7 A(3,1,14) 96.2218 calculate D2E/DX2 analytically ! ! A8 A(3,1,15) 106.974 calculate D2E/DX2 analytically ! ! A9 A(6,1,13) 106.9834 calculate D2E/DX2 analytically ! ! A10 A(13,1,14) 59.4867 calculate D2E/DX2 analytically ! ! A11 A(13,1,15) 54.8595 calculate D2E/DX2 analytically ! ! A12 A(1,3,4) 119.0376 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 118.8445 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 83.7807 calculate D2E/DX2 analytically ! ! A15 A(1,3,11) 101.84 calculate D2E/DX2 analytically ! ! A16 A(1,3,12) 127.3162 calculate D2E/DX2 analytically ! ! A17 A(4,3,5) 113.8227 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 131.0448 calculate D2E/DX2 analytically ! ! A19 A(4,3,12) 87.0291 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 85.5219 calculate D2E/DX2 analytically ! ! A21 A(5,3,12) 82.3141 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 122.7081 calculate D2E/DX2 analytically ! ! A23 A(9,3,12) 48.7998 calculate D2E/DX2 analytically ! ! A24 A(9,3,13) 49.2473 calculate D2E/DX2 analytically ! ! A25 A(12,3,13) 43.5873 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 118.8694 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 119.0414 calculate D2E/DX2 analytically ! ! A28 A(1,6,9) 83.7588 calculate D2E/DX2 analytically ! ! A29 A(1,6,16) 127.3074 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 113.8234 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 122.673 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 82.2561 calculate D2E/DX2 analytically ! ! A33 A(8,6,9) 131.0297 calculate D2E/DX2 analytically ! ! A34 A(8,6,15) 85.5002 calculate D2E/DX2 analytically ! ! A35 A(8,6,16) 87.0408 calculate D2E/DX2 analytically ! ! A36 A(9,6,15) 49.2425 calculate D2E/DX2 analytically ! ! A37 A(9,6,16) 48.7931 calculate D2E/DX2 analytically ! ! A38 A(15,6,16) 43.5974 calculate D2E/DX2 analytically ! ! A39 A(3,9,6) 53.5502 calculate D2E/DX2 analytically ! ! A40 A(3,9,7) 59.4201 calculate D2E/DX2 analytically ! ! A41 A(3,9,10) 109.4835 calculate D2E/DX2 analytically ! ! A42 A(3,9,14) 96.2032 calculate D2E/DX2 analytically ! ! A43 A(5,9,6) 59.411 calculate D2E/DX2 analytically ! ! A44 A(5,9,7) 54.7445 calculate D2E/DX2 analytically ! ! A45 A(5,9,10) 86.8857 calculate D2E/DX2 analytically ! ! A46 A(5,9,14) 106.8792 calculate D2E/DX2 analytically ! ! A47 A(6,9,10) 109.4989 calculate D2E/DX2 analytically ! ! A48 A(6,9,11) 96.2182 calculate D2E/DX2 analytically ! ! A49 A(7,9,10) 86.9039 calculate D2E/DX2 analytically ! ! A50 A(7,9,11) 106.9147 calculate D2E/DX2 analytically ! ! A51 A(10,9,11) 118.1908 calculate D2E/DX2 analytically ! ! A52 A(10,9,14) 118.196 calculate D2E/DX2 analytically ! ! A53 A(11,9,14) 120.5158 calculate D2E/DX2 analytically ! ! A54 A(4,11,5) 43.5899 calculate D2E/DX2 analytically ! ! A55 A(4,11,9) 127.3253 calculate D2E/DX2 analytically ! ! A56 A(4,11,12) 87.0594 calculate D2E/DX2 analytically ! ! A57 A(4,11,13) 82.2466 calculate D2E/DX2 analytically ! ! A58 A(5,11,12) 85.5751 calculate D2E/DX2 analytically ! ! A59 A(5,11,13) 122.6377 calculate D2E/DX2 analytically ! ! A60 A(9,11,12) 119.009 calculate D2E/DX2 analytically ! ! A61 A(9,11,13) 118.9033 calculate D2E/DX2 analytically ! ! A62 A(12,11,13) 113.803 calculate D2E/DX2 analytically ! ! A63 A(1,13,11) 73.4695 calculate D2E/DX2 analytically ! ! A64 A(1,14,7) 49.2423 calculate D2E/DX2 analytically ! ! A65 A(1,14,8) 48.8196 calculate D2E/DX2 analytically ! ! A66 A(1,14,9) 83.7942 calculate D2E/DX2 analytically ! ! A67 A(1,14,16) 131.0849 calculate D2E/DX2 analytically ! ! A68 A(7,14,8) 43.6001 calculate D2E/DX2 analytically ! ! A69 A(7,14,15) 122.6232 calculate D2E/DX2 analytically ! ! A70 A(7,14,16) 85.5457 calculate D2E/DX2 analytically ! ! A71 A(8,14,9) 127.3675 calculate D2E/DX2 analytically ! ! A72 A(8,14,15) 82.2093 calculate D2E/DX2 analytically ! ! A73 A(8,14,16) 87.0718 calculate D2E/DX2 analytically ! ! A74 A(9,14,15) 118.8939 calculate D2E/DX2 analytically ! ! A75 A(9,14,16) 118.997 calculate D2E/DX2 analytically ! ! A76 A(15,14,16) 113.8155 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.1403 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.567 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.8871 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,11) -91.1363 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,12) -92.2635 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.827 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.7464 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,9) 43.7995 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,11) 68.5504 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,12) 67.4232 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,4) 134.0692 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,5) -79.5042 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,9) 0.0418 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,11) 24.7926 calculate D2E/DX2 analytically ! ! D15 D(14,1,3,12) 23.6654 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,4) 113.7008 calculate D2E/DX2 analytically ! ! D17 D(15,1,3,5) -99.8725 calculate D2E/DX2 analytically ! ! D18 D(15,1,3,9) -20.3266 calculate D2E/DX2 analytically ! ! D19 D(15,1,3,11) 4.4243 calculate D2E/DX2 analytically ! ! D20 D(15,1,3,12) 3.2971 calculate D2E/DX2 analytically ! ! D21 D(2,1,6,7) -164.5808 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,8) -18.0997 calculate D2E/DX2 analytically ! ! D23 D(2,1,6,9) 115.8963 calculate D2E/DX2 analytically ! ! D24 D(2,1,6,16) 92.3183 calculate D2E/DX2 analytically ! ! D25 D(3,1,6,7) 35.7324 calculate D2E/DX2 analytically ! ! D26 D(3,1,6,8) -177.7866 calculate D2E/DX2 analytically ! ! D27 D(3,1,6,9) -43.7905 calculate D2E/DX2 analytically ! ! D28 D(3,1,6,16) -67.3686 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) 99.8724 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) -113.6465 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) 20.3495 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) -3.2285 calculate D2E/DX2 analytically ! ! D33 D(2,1,13,11) 177.3843 calculate D2E/DX2 analytically ! ! D34 D(6,1,13,11) -64.0771 calculate D2E/DX2 analytically ! ! D35 D(14,1,13,11) -67.8324 calculate D2E/DX2 analytically ! ! D36 D(15,1,13,11) -94.2829 calculate D2E/DX2 analytically ! ! D37 D(2,1,14,7) -141.1559 calculate D2E/DX2 analytically ! ! D38 D(2,1,14,8) -82.2355 calculate D2E/DX2 analytically ! ! D39 D(2,1,14,9) 122.7692 calculate D2E/DX2 analytically ! ! D40 D(2,1,14,16) -113.7173 calculate D2E/DX2 analytically ! ! D41 D(3,1,14,7) 95.9945 calculate D2E/DX2 analytically ! ! D42 D(3,1,14,8) 154.9148 calculate D2E/DX2 analytically ! ! D43 D(3,1,14,9) -0.0804 calculate D2E/DX2 analytically ! ! D44 D(3,1,14,16) 123.433 calculate D2E/DX2 analytically ! ! D45 D(13,1,14,7) 144.9232 calculate D2E/DX2 analytically ! ! D46 D(13,1,14,8) -156.1565 calculate D2E/DX2 analytically ! ! D47 D(13,1,14,9) 48.8483 calculate D2E/DX2 analytically ! ! D48 D(13,1,14,16) 172.3617 calculate D2E/DX2 analytically ! ! D49 D(1,3,9,6) -22.6377 calculate D2E/DX2 analytically ! ! D50 D(1,3,9,7) -48.9394 calculate D2E/DX2 analytically ! ! D51 D(1,3,9,10) -122.9409 calculate D2E/DX2 analytically ! ! D52 D(1,3,9,14) -0.0804 calculate D2E/DX2 analytically ! ! D53 D(4,3,9,6) -146.1768 calculate D2E/DX2 analytically ! ! D54 D(4,3,9,7) -172.4785 calculate D2E/DX2 analytically ! ! D55 D(4,3,9,10) 113.52 calculate D2E/DX2 analytically ! ! D56 D(4,3,9,14) -123.6195 calculate D2E/DX2 analytically ! ! D57 D(12,3,9,6) -177.5776 calculate D2E/DX2 analytically ! ! D58 D(12,3,9,7) 156.1208 calculate D2E/DX2 analytically ! ! D59 D(12,3,9,10) 82.1193 calculate D2E/DX2 analytically ! ! D60 D(12,3,9,14) -155.0203 calculate D2E/DX2 analytically ! ! D61 D(13,3,9,6) -118.6682 calculate D2E/DX2 analytically ! ! D62 D(13,3,9,7) -144.9699 calculate D2E/DX2 analytically ! ! D63 D(13,3,9,10) 141.0286 calculate D2E/DX2 analytically ! ! D64 D(13,3,9,14) -96.1109 calculate D2E/DX2 analytically ! ! D65 D(3,5,9,11) 51.674 calculate D2E/DX2 analytically ! ! D66 D(1,6,9,3) 22.6383 calculate D2E/DX2 analytically ! ! D67 D(1,6,9,5) 48.9492 calculate D2E/DX2 analytically ! ! D68 D(1,6,9,10) 122.9113 calculate D2E/DX2 analytically ! ! D69 D(1,6,9,11) 0.0439 calculate D2E/DX2 analytically ! ! D70 D(8,6,9,3) 146.1547 calculate D2E/DX2 analytically ! ! D71 D(8,6,9,5) 172.4656 calculate D2E/DX2 analytically ! ! D72 D(8,6,9,10) -113.5722 calculate D2E/DX2 analytically ! ! D73 D(8,6,9,11) 123.5603 calculate D2E/DX2 analytically ! ! D74 D(15,6,9,3) 118.6918 calculate D2E/DX2 analytically ! ! D75 D(15,6,9,5) 145.0026 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,10) -141.0352 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,11) 96.0973 calculate D2E/DX2 analytically ! ! D78 D(16,6,9,3) 177.6211 calculate D2E/DX2 analytically ! ! D79 D(16,6,9,5) -156.0681 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,10) -82.1059 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,11) 155.0266 calculate D2E/DX2 analytically ! ! D82 D(14,6,15,1) -116.2513 calculate D2E/DX2 analytically ! ! D83 D(6,7,9,14) -51.7142 calculate D2E/DX2 analytically ! ! D84 D(6,9,11,4) 23.6092 calculate D2E/DX2 analytically ! ! D85 D(6,9,11,12) 134.0382 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,13) -79.5221 calculate D2E/DX2 analytically ! ! D87 D(7,9,11,4) 3.225 calculate D2E/DX2 analytically ! ! D88 D(7,9,11,12) 113.6541 calculate D2E/DX2 analytically ! ! D89 D(7,9,11,13) -99.9062 calculate D2E/DX2 analytically ! ! D90 D(10,9,11,4) -92.4534 calculate D2E/DX2 analytically ! ! D91 D(10,9,11,12) 17.9757 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,13) 164.4153 calculate D2E/DX2 analytically ! ! D93 D(14,9,11,4) 67.2966 calculate D2E/DX2 analytically ! ! D94 D(14,9,11,12) 177.7257 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,13) -35.8347 calculate D2E/DX2 analytically ! ! D96 D(3,9,14,1) 0.0417 calculate D2E/DX2 analytically ! ! D97 D(3,9,14,8) -23.5547 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,15) 79.545 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,16) -134.0275 calculate D2E/DX2 analytically ! ! D100 D(5,9,14,1) 20.4397 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,8) -3.1568 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) 99.9429 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) -113.6295 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,1) 116.0781 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,8) 92.4816 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,15) -164.4187 calculate D2E/DX2 analytically ! ! D107 D(10,9,14,16) -17.9911 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,1) -43.6709 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,8) -67.2673 calculate D2E/DX2 analytically ! ! D110 D(11,9,14,15) 35.8324 calculate D2E/DX2 analytically ! ! D111 D(11,9,14,16) -177.7401 calculate D2E/DX2 analytically ! ! D112 D(4,11,13,1) -49.1672 calculate D2E/DX2 analytically ! ! D113 D(5,11,13,1) -31.9603 calculate D2E/DX2 analytically ! ! D114 D(9,11,13,1) 79.4294 calculate D2E/DX2 analytically ! ! D115 D(12,11,13,1) -132.4685 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 0.234170 -2.138845 -0.299294 2 1 0 -0.006816 -1.091735 -0.353183 3 6 0 1.549204 -2.522819 -0.529988 4 1 0 2.328618 -1.784193 -0.461524 5 1 0 1.859602 -3.509352 -0.239481 6 6 0 -0.800053 -3.058023 -0.423907 7 1 0 -0.627668 -4.076071 -0.127518 8 1 0 -1.813226 -2.727671 -0.275157 9 6 0 0.503437 -3.783399 -2.646907 10 1 0 0.744696 -4.830610 -2.596192 11 6 0 1.537989 -2.864734 -2.521263 12 1 0 2.550851 -3.195845 -2.670510 13 1 0 1.366764 -1.846268 -2.816970 14 6 0 -0.811828 -3.400794 -2.414803 15 1 0 -1.124272 -2.414570 -2.704121 16 1 0 -1.590100 -4.140674 -2.483183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 C 1.389234 2.121428 0.000000 4 H 2.130448 2.438337 1.075984 0.000000 5 H 2.126945 3.056356 1.074238 1.801514 0.000000 6 C 1.389257 2.121442 2.411785 3.378261 2.703974 7 H 2.127233 3.056574 2.704320 3.755516 2.553472 8 H 2.130524 2.438338 3.378290 4.252030 3.755258 9 C 2.878950 3.573035 2.676572 3.479082 2.776686 10 H 3.575189 4.424369 3.200364 4.043053 2.922811 11 C 2.676566 3.198518 2.020448 2.456663 2.392801 12 H 3.479501 4.042146 2.457254 2.630926 2.546765 13 H 2.776160 2.919981 2.391923 2.545023 3.106796 14 C 2.676193 3.198449 3.146084 4.036224 3.446788 15 H 2.775713 2.919847 3.447615 4.165221 4.022002 16 H 3.479175 4.042241 4.035797 4.999646 4.163317 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.076001 1.801535 0.000000 9 C 2.677122 2.777117 3.479466 0.000000 10 H 3.201115 2.923537 4.043825 1.075838 0.000000 11 C 3.146856 3.447815 4.036635 1.389255 2.121225 12 H 4.036679 4.164684 5.000207 2.130183 2.437247 13 H 3.448217 4.022802 4.165336 2.127612 3.056469 14 C 2.020222 2.391984 2.456415 1.389310 2.121330 15 H 2.391343 3.105815 2.544121 2.127534 3.056458 16 H 2.457015 2.545507 2.630920 2.130105 2.437223 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074259 1.801352 0.000000 14 C 2.412537 3.378609 2.706391 0.000000 15 H 2.706236 3.757399 2.557531 1.074227 0.000000 16 H 3.378522 4.251502 3.757494 1.076014 1.801456 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 1.412216 0.004875 0.278241 2 1 0 1.802880 0.006453 1.280636 3 6 0 0.972817 1.209093 -0.257256 4 1 0 1.292968 2.130432 0.197036 5 1 0 0.818694 1.278997 -1.318079 6 6 0 0.981431 -1.202676 -0.256811 7 1 0 0.827465 -1.274460 -1.317531 8 1 0 1.307598 -2.121573 0.198187 9 6 0 -1.412617 -0.004719 -0.277258 10 1 0 -1.806232 -0.005924 -1.278504 11 6 0 -0.981120 1.202995 0.256846 12 1 0 -1.308033 2.121439 -0.198552 13 1 0 -0.826426 1.275974 1.317401 14 6 0 -0.972478 -1.209527 0.256501 15 1 0 -0.817284 -1.281540 1.317016 16 1 0 -1.293125 -2.130037 -0.199188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910432 4.0341295 2.4719889 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 231.7678312634 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: C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\Fragment\ChairTSFreq+Opt.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) = -231.619321928 A.U. after 1 cycles Convg = 0.6616D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.26D-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= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-10 5.70D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.65D-11 2.55D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.28D-12 4.99D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.14D-14 7.33D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 5.01D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 301 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03224 -0.95523 -0.87198 Alpha occ. eigenvalues -- -0.76463 -0.74767 -0.65472 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50798 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28104 Alpha virt. eigenvalues -- 0.14416 0.20680 0.28003 0.28800 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37759 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38827 0.41866 0.53035 0.53981 Alpha virt. eigenvalues -- 0.57316 0.57352 0.88007 0.88848 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06954 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09157 1.12136 1.14692 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28948 1.29576 1.31546 1.33181 Alpha virt. eigenvalues -- 1.34291 1.38376 1.40631 1.41961 1.43378 Alpha virt. eigenvalues -- 1.45989 1.48873 1.61262 1.62757 1.67678 Alpha virt. eigenvalues -- 1.77724 1.95846 2.00059 2.28237 2.30834 Alpha virt. eigenvalues -- 2.75457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303970 0.407664 0.438491 -0.044432 -0.049792 0.438466 2 H 0.407664 0.468634 -0.042329 -0.002370 0.002274 -0.042332 3 C 0.438491 -0.042329 5.373265 0.387652 0.397104 -0.113047 4 H -0.044432 -0.002370 0.387652 0.471673 -0.024062 0.003387 5 H -0.049792 0.002274 0.397104 -0.024062 0.474375 0.000546 6 C 0.438466 -0.042332 -0.113047 0.003387 0.000546 5.373296 7 H -0.049735 0.002272 0.000550 -0.000041 0.001861 0.397093 8 H -0.044432 -0.002368 0.003386 -0.000062 -0.000041 0.387649 9 C -0.052658 0.000011 -0.055829 0.001081 -0.006376 -0.055749 10 H 0.000009 0.000004 0.000216 -0.000016 0.000395 0.000216 11 C -0.055843 0.000215 0.093276 -0.010584 -0.020955 -0.018441 12 H 0.001086 -0.000016 -0.010525 -0.000293 -0.000559 0.000187 13 H -0.006417 0.000400 -0.021041 -0.000565 0.000959 0.000459 14 C -0.055921 0.000216 -0.018476 0.000187 0.000463 0.093271 15 H -0.006425 0.000400 0.000461 -0.000011 -0.000005 -0.021078 16 H 0.001088 -0.000016 0.000188 0.000000 -0.000011 -0.010543 7 8 9 10 11 12 1 C -0.049735 -0.044432 -0.052658 0.000009 -0.055843 0.001086 2 H 0.002272 -0.002368 0.000011 0.000004 0.000215 -0.000016 3 C 0.000550 0.003386 -0.055829 0.000216 0.093276 -0.010525 4 H -0.000041 -0.000062 0.001081 -0.000016 -0.010584 -0.000293 5 H 0.001861 -0.000041 -0.006376 0.000395 -0.020955 -0.000559 6 C 0.397093 0.387649 -0.055749 0.000216 -0.018441 0.000187 7 H 0.474306 -0.024059 -0.006371 0.000395 0.000462 -0.000011 8 H -0.024059 0.471675 0.001082 -0.000016 0.000187 0.000000 9 C -0.006371 0.001082 5.303667 0.407712 0.438472 -0.044486 10 H 0.000395 -0.000016 0.407712 0.468638 -0.042367 -0.002379 11 C 0.000462 0.000187 0.438472 -0.042367 5.373089 0.387623 12 H -0.000011 0.000000 -0.044486 -0.002379 0.387623 0.471806 13 H -0.000005 -0.000011 -0.049685 0.002271 0.397100 -0.024099 14 C -0.021001 -0.010589 0.438453 -0.042354 -0.112790 0.003384 15 H 0.000962 -0.000568 -0.049696 0.002271 0.000568 -0.000042 16 H -0.000563 -0.000293 -0.044496 -0.002379 0.003384 -0.000062 13 14 15 16 1 C -0.006417 -0.055921 -0.006425 0.001088 2 H 0.000400 0.000216 0.000400 -0.000016 3 C -0.021041 -0.018476 0.000461 0.000188 4 H -0.000565 0.000187 -0.000011 0.000000 5 H 0.000959 0.000463 -0.000005 -0.000011 6 C 0.000459 0.093271 -0.021078 -0.010543 7 H -0.000005 -0.021001 0.000962 -0.000563 8 H -0.000011 -0.010589 -0.000568 -0.000293 9 C -0.049685 0.438453 -0.049696 -0.044496 10 H 0.002271 -0.042354 0.002271 -0.002379 11 C 0.397100 -0.112790 0.000568 0.003384 12 H -0.024099 0.003384 -0.000042 -0.000062 13 H 0.474403 0.000565 0.001849 -0.000042 14 C 0.000565 5.373339 0.397110 0.387632 15 H 0.001849 0.397110 0.474400 -0.024082 16 H -0.000042 0.387632 -0.024082 0.471824 Mulliken atomic charges: 1 1 C -0.225118 2 H 0.207341 3 C -0.433340 4 H 0.218456 5 H 0.223825 6 C -0.433378 7 H 0.223885 8 H 0.218460 9 C -0.225132 10 H 0.207384 11 C -0.433397 12 H 0.218386 13 H 0.223859 14 C -0.433488 15 H 0.223884 16 H 0.218371 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017778 3 C 0.008942 6 C 0.008967 9 C -0.017747 11 C 0.008849 14 C 0.008767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212548 2 H 0.027564 3 C 0.084075 4 H 0.018113 5 H -0.009710 6 C 0.084172 7 H -0.009644 8 H 0.018083 9 C -0.212227 10 H 0.027414 11 C 0.084232 12 H 0.017977 13 H -0.009741 14 C 0.084006 15 H -0.009729 16 H 0.017964 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184984 2 H 0.000000 3 C 0.092477 4 H 0.000000 5 H 0.000000 6 C 0.092612 7 H 0.000000 8 H 0.000000 9 C -0.184813 10 H 0.000000 11 C 0.092468 12 H 0.000000 13 H 0.000000 14 C 0.092241 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= -0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3766 YY= -35.6410 ZZ= -36.8766 XY= -0.0313 XZ= 2.0276 YZ= 0.0079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3238 ZZ= 2.0881 XY= -0.0313 XZ= 2.0276 YZ= 0.0079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0236 YYY= 0.0021 ZZZ= 0.0032 XYY= 0.0048 XXY= 0.0043 XXZ= -0.0192 XZZ= 0.0069 YZZ= -0.0009 YYZ= 0.0027 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5837 YYYY= -308.1659 ZZZZ= -86.5039 XXXY= -0.2120 XXXZ= 13.2489 YYYX= -0.0672 YYYZ= 0.0441 ZZZX= 2.6614 ZZZY= 0.0123 XXYY= -111.4817 XXZZ= -73.4558 YYZZ= -68.8255 XXYZ= 0.0177 YYXZ= 4.0253 ZZXY= -0.0081 N-N= 2.317678312634D+02 E-N=-1.001876656250D+03 KE= 2.312269356534D+02 Exact polarizability: 64.155 -0.031 70.938 5.803 0.023 49.761 Approx polarizability: 63.860 -0.027 69.187 7.401 0.028 45.874 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 --- -817.9554 -4.6880 -3.5934 -0.0006 -0.0005 0.0005 Low frequencies --- 4.4718 209.5768 396.1679 ****** 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 -- -817.9554 209.5768 396.1679 Red. masses -- 9.8849 2.2191 6.7668 Frc consts -- 3.8965 0.0574 0.6257 IR Inten -- 5.8521 1.5773 0.0000 Raman Activ -- 0.0001 0.0000 16.9193 Depolar (P) -- 0.6704 0.6589 0.3838 Depolar (U) -- 0.8027 0.7944 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.06 -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 0.24 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.01 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.01 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.06 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.15 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2504 422.1477 497.2152 Red. masses -- 4.3754 1.9980 1.8038 Frc consts -- 0.4531 0.2098 0.2627 IR Inten -- 0.0011 6.3471 0.0001 Raman Activ -- 17.2191 0.0030 3.8829 Depolar (P) -- 0.7500 0.7163 0.5426 Depolar (U) -- 0.8571 0.8347 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 -0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 5 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.35 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 -0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 0.20 -0.17 -0.04 0.04 0.06 -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 0.26 -0.22 -0.05 0.18 0.25 -0.09 0.03 -0.36 0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.2052 574.9016 876.2280 Red. masses -- 1.5775 2.6376 1.5704 Frc consts -- 0.2593 0.5136 0.7104 IR Inten -- 1.2910 0.0000 148.1290 Raman Activ -- 0.0003 36.2192 1.3492 Depolar (P) -- 0.7457 0.7495 0.7234 Depolar (U) -- 0.8543 0.8568 0.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.09 0.00 0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.14 0.00 0.10 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.01 0.00 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.21 0.03 0.04 5 1 0.19 0.28 -0.01 -0.11 -0.11 0.09 0.08 0.01 -0.01 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.01 0.00 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.08 -0.01 -0.01 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.21 -0.03 0.04 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.18 0.00 -0.03 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.47 0.00 0.23 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.04 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.45 -0.02 0.17 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.18 -0.05 -0.04 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.04 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.18 0.05 -0.04 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.45 0.02 0.17 10 11 12 A A A Frequencies -- 876.8227 905.3788 909.7531 Red. masses -- 1.4171 1.1816 1.1448 Frc consts -- 0.6419 0.5706 0.5583 IR Inten -- 23.6902 30.1402 0.0110 Raman Activ -- 8.3926 0.0003 0.7400 Depolar (P) -- 0.7221 0.7465 0.7500 Depolar (U) -- 0.8386 0.8548 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 -0.50 0.00 0.21 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 -0.02 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 -0.41 -0.01 0.19 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 0.18 0.07 -0.05 -0.17 0.03 0.05 -0.29 -0.20 0.07 6 6 -0.02 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.02 -0.04 7 1 0.18 -0.06 -0.05 0.17 0.03 -0.05 0.29 -0.19 -0.07 8 1 -0.41 0.01 0.19 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 -0.05 0.00 0.04 0.00 0.06 0.00 0.00 -0.01 0.00 10 1 0.27 0.00 -0.09 0.00 0.11 0.00 0.00 0.07 0.00 11 6 -0.01 -0.03 0.01 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 0.16 -0.03 -0.11 0.42 0.02 -0.16 0.21 -0.10 -0.26 13 1 -0.08 0.04 0.02 0.18 0.03 -0.05 -0.28 0.19 0.07 14 6 -0.01 0.02 0.01 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.08 -0.04 0.02 -0.18 0.02 0.05 0.28 0.20 -0.07 16 1 0.16 0.03 -0.11 -0.42 0.02 0.16 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2164 1087.1813 1097.1287 Red. masses -- 1.2972 1.9462 1.2730 Frc consts -- 0.7939 1.3553 0.9028 IR Inten -- 3.4727 0.0008 38.3280 Raman Activ -- 0.0001 36.3757 0.0003 Depolar (P) -- 0.5639 0.1284 0.3648 Depolar (U) -- 0.7211 0.2276 0.5346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 5 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.23 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4063 1135.3331 1137.3743 Red. masses -- 1.0523 1.7030 1.0262 Frc consts -- 0.7604 1.2933 0.7822 IR Inten -- 0.0001 4.2539 2.7816 Raman Activ -- 3.5625 0.0001 0.0000 Depolar (P) -- 0.7500 0.6630 0.1406 Depolar (U) -- 0.8571 0.7974 0.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.27 0.10 0.23 0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.32 0.27 0.09 0.23 0.12 0.05 13 1 0.22 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.02 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9546 1222.0359 1247.4395 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0001 0.0002 0.0000 Raman Activ -- 20.9674 12.6069 7.7086 Depolar (P) -- 0.6639 0.0862 0.7500 Depolar (U) -- 0.7980 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.44 0.02 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2420 1367.7134 1391.5529 Red. masses -- 1.3420 1.4593 1.8721 Frc consts -- 1.2698 1.6083 2.1359 IR Inten -- 6.2405 2.9192 0.0000 Raman Activ -- 0.0001 0.0004 23.8969 Depolar (P) -- 0.3381 0.6594 0.2106 Depolar (U) -- 0.5053 0.7947 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.38 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.7338 1414.4250 1575.1438 Red. masses -- 1.3655 1.9621 1.4012 Frc consts -- 1.6034 2.3127 2.0482 IR Inten -- 0.0002 1.1715 4.9015 Raman Activ -- 26.1057 0.0055 0.0003 Depolar (P) -- 0.7500 0.6027 0.7399 Depolar (U) -- 0.8571 0.7521 0.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.61 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.05 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 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.14 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 15 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9187 1677.7082 1679.4993 Red. masses -- 1.2445 1.4317 1.2232 Frc consts -- 1.8910 2.3744 2.0329 IR Inten -- 0.0000 0.2037 11.5286 Raman Activ -- 18.3256 0.0026 0.0115 Depolar (P) -- 0.7500 0.7486 0.7447 Depolar (U) -- 0.8571 0.8562 0.8537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.01 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.01 0.11 -0.34 0.03 -0.08 0.34 -0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.16 0.33 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 0.11 -0.33 0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.05 -0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 -0.07 -0.31 -0.04 16 1 0.07 -0.19 0.29 -0.01 -0.09 0.30 0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7359 1731.9772 3299.1708 Red. masses -- 1.2186 2.5154 1.0604 Frc consts -- 2.0282 4.4457 6.8003 IR Inten -- 0.0071 0.0000 18.9697 Raman Activ -- 18.7332 3.3344 0.0989 Depolar (P) -- 0.7470 0.7500 0.4966 Depolar (U) -- 0.8552 0.8571 0.6637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.25 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 -0.10 -0.30 -0.16 5 1 0.07 0.32 0.04 -0.04 -0.32 -0.06 0.04 -0.01 0.24 6 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.31 0.04 0.04 -0.32 0.06 0.05 0.01 0.26 8 1 -0.05 -0.15 -0.32 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.16 0.34 0.03 0.02 0.22 -0.11 0.32 -0.16 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.05 -0.01 0.27 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.34 -0.17 34 35 36 A A A Frequencies -- 3299.6369 3304.0102 3306.0092 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7924 6.8387 6.8072 IR Inten -- 0.0279 0.0075 42.1633 Raman Activ -- 48.6481 150.2652 0.0086 Depolar (P) -- 0.7498 0.2650 0.4043 Depolar (U) -- 0.8570 0.4190 0.5758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.33 0.17 -0.10 -0.30 -0.16 -0.11 -0.32 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.24 0.06 -0.01 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.31 0.04 0.01 0.23 -0.06 -0.02 -0.33 8 1 -0.11 0.31 -0.16 -0.11 0.30 -0.16 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 -0.35 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.12 -0.34 0.18 0.10 -0.29 0.15 0.11 -0.31 0.16 13 1 -0.06 -0.01 -0.33 -0.04 -0.01 -0.22 -0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 0.05 -0.01 0.33 16 1 -0.10 -0.31 -0.16 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3317.0240 3319.5772 3372.4365 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0518 7.0364 7.4690 IR Inten -- 26.4864 0.0092 6.2279 Raman Activ -- 0.1243 318.7937 0.0348 Depolar (P) -- 0.1277 0.1426 0.7119 Depolar (U) -- 0.2264 0.2496 0.8317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.27 -0.06 0.03 -0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.35 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.24 0.00 0.59 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0675 3378.4405 3382.9582 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4933 7.4888 7.4992 IR Inten -- 0.0272 0.0025 43.2760 Raman Activ -- 123.6144 94.0670 0.0767 Depolar (P) -- 0.6460 0.7452 0.6412 Depolar (U) -- 0.7849 0.8540 0.7814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.01 0.00 0.03 -0.07 0.00 -0.16 3 6 -0.01 -0.02 -0.03 -0.01 -0.03 -0.05 0.01 0.02 0.04 4 1 0.07 0.22 0.11 0.11 0.33 0.16 -0.09 -0.28 -0.13 5 1 0.05 -0.02 0.26 0.07 -0.03 0.44 -0.06 0.03 -0.37 6 6 -0.01 0.03 -0.05 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.07 0.03 0.40 -0.05 -0.02 -0.31 -0.06 -0.03 -0.37 8 1 0.11 -0.32 0.16 -0.08 0.23 -0.11 -0.09 0.28 -0.13 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 1 -0.11 0.33 -0.16 0.08 -0.22 0.10 -0.09 0.26 -0.12 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.29 -0.07 0.03 -0.42 -0.06 0.03 -0.36 16 1 -0.08 -0.24 -0.11 -0.11 -0.32 -0.15 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10046 447.36819 730.07659 X 0.99990 -0.00212 0.01383 Y 0.00212 1.00000 0.00005 Z -0.01383 -0.00002 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19361 0.11864 Rotational constants (GHZ): 4.59104 4.03413 2.47199 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.3 (Joules/Mol) 95.77373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 570.00 603.21 607.38 715.38 (Kelvin) 759.97 827.15 1260.70 1261.55 1302.64 1308.93 1466.42 1564.21 1578.52 1593.31 1633.49 1636.43 1676.11 1758.23 1794.78 1823.28 1967.83 2002.13 2031.17 2035.04 2266.28 2310.56 2413.84 2416.42 2418.20 2491.93 4746.77 4747.44 4753.73 4756.60 4772.45 4776.13 4852.18 4860.28 4860.82 4867.32 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 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 0.810820D-57 -57.091075 -131.457059 Total V=0 0.129262D+14 13.111472 30.190280 Vib (Bot) 0.216278D-69 -69.664988 -160.409562 Vib (Bot) 1 0.947862D+00 -0.023255 -0.053546 Vib (Bot) 2 0.451160D+00 -0.345670 -0.795934 Vib (Bot) 3 0.419057D+00 -0.377727 -0.869747 Vib (Bot) 4 0.415259D+00 -0.381681 -0.878852 Vib (Bot) 5 0.331363D+00 -0.479696 -1.104540 Vib (Bot) 6 0.303284D+00 -0.518150 -1.193086 Vib (Bot) 7 0.266410D+00 -0.574450 -1.322719 Vib (V=0) 0.344794D+01 0.537560 1.237777 Vib (V=0) 1 0.157165D+01 0.196357 0.452129 Vib (V=0) 2 0.117346D+01 0.069467 0.159954 Vib (V=0) 3 0.115239D+01 0.061598 0.141836 Vib (V=0) 4 0.114995D+01 0.060681 0.139722 Vib (V=0) 5 0.109983D+01 0.041327 0.095160 Vib (V=0) 6 0.108479D+01 0.035346 0.081388 Vib (V=0) 7 0.106655D+01 0.027980 0.064425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128267D+06 5.108115 11.761869 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015518 -0.000076378 0.000068522 2 1 -0.000002592 0.000001628 0.000030582 3 6 0.000036735 0.000047710 0.000007637 4 1 -0.000021649 0.000018814 0.000010398 5 1 0.000036078 0.000002286 -0.000019151 6 6 -0.000037927 -0.000012571 -0.000096819 7 1 -0.000005775 0.000015940 0.000051418 8 1 0.000030831 0.000024513 0.000029586 9 6 -0.000028091 0.000015620 -0.000076671 10 1 -0.000003209 -0.000000625 0.000071098 11 6 0.000027654 0.000013316 0.000032337 12 1 -0.000016280 -0.000017772 -0.000019112 13 1 -0.000041183 -0.000027764 -0.000000299 14 6 -0.000015412 -0.000013512 -0.000019559 15 1 0.000021405 -0.000003521 -0.000045661 16 1 0.000003896 0.000012316 -0.000024306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096819 RMS 0.000034103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018558 RMS 0.000007832 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 --- -0.02934 0.00182 0.00526 0.00665 0.00718 Eigenvalues --- 0.00779 0.00838 0.00897 0.01120 0.01370 Eigenvalues --- 0.01555 0.01630 0.01697 0.01734 0.01855 Eigenvalues --- 0.02190 0.02229 0.02474 0.02781 0.02929 Eigenvalues --- 0.03670 0.04307 0.05042 0.05266 0.06424 Eigenvalues --- 0.06829 0.07515 0.09611 0.20830 0.23241 Eigenvalues --- 0.24344 0.26752 0.27049 0.27469 0.28204 Eigenvalues --- 0.29828 0.30061 0.32378 0.33628 0.34562 Eigenvalues --- 0.38971 0.39031 Eigenvectors required to have negative eigenvalues: R19 R10 R11 R21 R13 1 0.31078 -0.30994 -0.20592 0.20422 -0.20304 R24 R12 R20 R15 D29 1 0.19617 -0.13745 0.12380 -0.12307 -0.11824 Angle between quadratic step and forces= 42.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056465 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R2 2.62527 0.00000 0.00000 0.00007 0.00007 2.62534 R3 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R4 5.24618 -0.00001 0.00000 0.00135 0.00135 5.24753 R5 5.05727 0.00001 0.00000 0.00107 0.00107 5.05834 R6 5.24534 0.00002 0.00000 0.00219 0.00219 5.24753 R7 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R8 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R9 5.05799 0.00001 0.00000 0.00036 0.00036 5.05834 R10 3.81809 0.00000 0.00000 -0.00003 -0.00003 3.81806 R11 4.64354 0.00000 0.00000 -0.00023 -0.00023 4.64331 R12 4.52008 0.00000 0.00000 0.00062 0.00062 4.52070 R13 4.64242 0.00001 0.00000 0.00089 0.00089 4.64331 R14 5.24718 0.00001 0.00000 0.00035 0.00035 5.24753 R15 4.52174 -0.00001 0.00000 -0.00104 -0.00104 4.52070 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R17 2.03335 -0.00002 0.00000 -0.00002 -0.00002 2.03333 R18 5.05903 -0.00001 0.00000 -0.00068 -0.00068 5.05834 R19 3.81767 0.00000 0.00000 0.00040 0.00040 3.81806 R20 4.51898 0.00001 0.00000 0.00172 0.00172 4.52070 R21 4.64309 0.00000 0.00000 0.00022 0.00022 4.64331 R22 5.24799 0.00000 0.00000 -0.00046 -0.00046 5.24753 R23 4.52019 0.00002 0.00000 0.00051 0.00051 4.52070 R24 4.64195 0.00001 0.00000 0.00136 0.00136 4.64331 R25 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R26 2.62531 0.00000 0.00000 0.00003 0.00003 2.62534 R27 2.62541 -0.00002 0.00000 -0.00008 -0.00008 2.62534 R28 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R29 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R30 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R31 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 A1 2.06318 0.00000 0.00000 -0.00036 -0.00036 2.06283 A2 2.06317 0.00000 0.00000 -0.00034 -0.00034 2.06283 A3 1.51415 0.00000 0.00000 0.00105 0.00105 1.51520 A4 1.90902 0.00000 0.00000 0.00060 0.00060 1.90962 A5 1.51443 0.00000 0.00000 0.00077 0.00078 1.51520 A6 2.10240 0.00001 0.00000 0.00074 0.00074 2.10314 A7 1.67939 0.00000 0.00000 0.00005 0.00005 1.67943 A8 1.86705 -0.00001 0.00000 -0.00064 -0.00064 1.86640 A9 1.86721 -0.00001 0.00000 -0.00081 -0.00081 1.86640 A10 1.03824 -0.00001 0.00000 -0.00063 -0.00063 1.03761 A11 0.95748 -0.00001 0.00000 -0.00097 -0.00097 0.95651 A12 2.07760 0.00000 0.00000 -0.00052 -0.00052 2.07708 A13 2.07423 0.00002 0.00000 0.00052 0.00052 2.07474 A14 1.46225 -0.00001 0.00000 -0.00009 -0.00009 1.46216 A15 1.77744 -0.00001 0.00000 0.00018 0.00018 1.77762 A16 2.22209 -0.00001 0.00000 0.00019 0.00019 2.22228 A17 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A18 2.28716 0.00000 0.00000 0.00047 0.00047 2.28763 A19 1.51894 0.00001 0.00000 0.00086 0.00086 1.51981 A20 1.49264 0.00001 0.00000 0.00034 0.00034 1.49297 A21 1.43665 -0.00001 0.00000 -0.00097 -0.00097 1.43569 A22 2.14166 -0.00001 0.00000 -0.00074 -0.00074 2.14092 A23 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A24 0.85953 -0.00001 0.00000 -0.00023 -0.00023 0.85930 A25 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A26 2.07466 -0.00001 0.00000 0.00008 0.00008 2.07474 A27 2.07766 -0.00001 0.00000 -0.00059 -0.00059 2.07708 A28 1.46187 0.00000 0.00000 0.00029 0.00029 1.46216 A29 2.22193 0.00000 0.00000 0.00034 0.00034 2.22228 A30 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A31 2.14105 0.00001 0.00000 -0.00013 -0.00013 2.14092 A32 1.43564 0.00001 0.00000 0.00005 0.00005 1.43569 A33 2.28690 0.00001 0.00000 0.00073 0.00073 2.28763 A34 1.49226 0.00001 0.00000 0.00071 0.00071 1.49297 A35 1.51915 0.00001 0.00000 0.00066 0.00066 1.51981 A36 0.85944 -0.00001 0.00000 -0.00014 -0.00014 0.85930 A37 0.85160 0.00000 0.00000 0.00009 0.00009 0.85169 A38 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A39 0.93463 0.00000 0.00000 0.00026 0.00026 0.93489 A40 1.03708 0.00000 0.00000 0.00053 0.00053 1.03761 A41 1.91085 -0.00001 0.00000 -0.00123 -0.00123 1.90962 A42 1.67906 0.00001 0.00000 0.00037 0.00037 1.67943 A43 1.03692 0.00001 0.00000 0.00069 0.00069 1.03761 A44 0.95547 0.00001 0.00000 0.00104 0.00104 0.95651 A45 1.51644 -0.00001 0.00000 -0.00124 -0.00124 1.51520 A46 1.86539 0.00001 0.00000 0.00101 0.00101 1.86640 A47 1.91112 -0.00001 0.00000 -0.00149 -0.00149 1.90962 A48 1.67932 0.00000 0.00000 0.00011 0.00011 1.67943 A49 1.51676 -0.00001 0.00000 -0.00156 -0.00156 1.51520 A50 1.86601 0.00000 0.00000 0.00039 0.00039 1.86640 A51 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A52 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A53 2.10340 0.00000 0.00000 -0.00026 -0.00026 2.10314 A54 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76077 A55 2.22225 0.00000 0.00000 0.00003 0.00003 2.22228 A56 1.51947 0.00001 0.00000 0.00033 0.00033 1.51981 A57 1.43547 0.00001 0.00000 0.00021 0.00021 1.43569 A58 1.49357 -0.00001 0.00000 -0.00059 -0.00059 1.49298 A59 2.14043 0.00001 0.00000 0.00049 0.00049 2.14092 A60 2.07710 0.00000 0.00000 -0.00002 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Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003743 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-5.494310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RHF|3-21G|C6H10|DK2710|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.2341703278,-2.1388447076,-0.2992935455|H,-0.0068157816,- 1.0917354089,-0.3531831324|C,1.5492041374,-2.5228191065,-0.5299876859| H,2.3286181707,-1.7841926405,-0.4615235666|H,1.8596019422,-3.509351749 3,-0.2394812048|C,-0.800053327,-3.0580230249,-0.4239071254|H,-0.627668 1619,-4.0760713834,-0.1275175336|H,-1.8132264303,-2.7276708941,-0.2751 572008|C,0.503436854,-3.7833993329,-2.6469065915|H,0.744696325,-4.8306 097678,-2.5961921621|C,1.5379885079,-2.8647337677,-2.5212632082|H,2.55 08505686,-3.1958450884,-2.6705104389|H,1.3667643939,-1.846268412,-2.81 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:49:03 2012.