Entering Link 1 = C:\G09W\l1.exe PID= 3676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\c\CHAIR_TS_GUESS_OPT_C _NEW_FIXED22.chk -------------------------------------------------- # opt=modredundant freq hf/3-21g geom=connectivity -------------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Chair TS Guess Optimisation C ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.11019 2.63662 0.78484 C 2.67026 1.98654 -0.3078 H 1.98346 2.14083 1.72554 H 1.76965 3.65305 0.70938 C 2.85474 2.56773 -1.5553 H 2.98684 0.96692 -0.17675 H 3.2978 2.02308 -2.36568 H 2.55792 3.58243 -1.74431 C 0.20519 2.13895 -0.19663 C 0.39525 2.73868 -1.43448 H -0.22301 2.67767 0.62563 H 0.48258 1.11532 -0.02731 C 0.94323 2.09875 -2.53824 H 0.09849 3.76658 -1.54566 H 1.06906 2.60729 -3.47377 H 1.25749 1.07311 -2.4859 The following ModRedundant input section has been read: B 1 9 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.0709 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.8066 estimate D2E/DX2 ! ! R6 R(1,11) 2.339 estimate D2E/DX2 ! ! R7 R(1,12) 2.3713 estimate D2E/DX2 ! ! R8 R(2,5) 1.3885 estimate D2E/DX2 ! ! R9 R(2,6) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.4723 estimate D2E/DX2 ! ! R11 R(2,10) 2.6478 estimate D2E/DX2 ! ! R12 R(2,12) 2.3714 estimate D2E/DX2 ! ! R13 R(2,13) 2.8231 estimate D2E/DX2 ! ! R14 R(2,16) 2.7522 estimate D2E/DX2 ! ! R15 R(3,9) 2.6186 estimate D2E/DX2 ! ! R16 R(4,9) 2.3582 estimate D2E/DX2 ! ! R17 R(4,10) 2.7058 estimate D2E/DX2 ! ! R18 R(5,7) 1.0722 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,10) 2.4684 estimate D2E/DX2 ! ! R21 R(5,13) 2.2 Frozen ! ! R22 R(5,15) 2.6212 estimate D2E/DX2 ! ! R23 R(5,16) 2.3772 estimate D2E/DX2 ! ! R24 R(7,13) 2.3621 estimate D2E/DX2 ! ! R25 R(8,10) 2.342 estimate D2E/DX2 ! ! R26 R(8,13) 2.3321 estimate D2E/DX2 ! ! R27 R(9,10) 1.3885 estimate D2E/DX2 ! ! R28 R(9,11) 1.0722 estimate D2E/DX2 ! ! R29 R(9,12) 1.074 estimate D2E/DX2 ! ! R30 R(10,13) 1.3885 estimate D2E/DX2 ! ! R31 R(10,14) 1.0756 estimate D2E/DX2 ! ! R32 R(13,15) 1.0722 estimate D2E/DX2 ! ! R33 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4627 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.0046 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.9043 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.5218 estimate D2E/DX2 ! ! A5 A(3,1,10) 129.729 estimate D2E/DX2 ! ! A6 A(3,1,11) 87.1266 estimate D2E/DX2 ! ! A7 A(3,1,12) 85.5616 estimate D2E/DX2 ! ! A8 A(4,1,11) 70.2757 estimate D2E/DX2 ! ! A9 A(4,1,12) 111.4227 estimate D2E/DX2 ! ! A10 A(10,1,11) 48.3945 estimate D2E/DX2 ! ! A11 A(10,1,12) 48.1711 estimate D2E/DX2 ! ! A12 A(11,1,12) 45.8343 estimate D2E/DX2 ! ! A13 A(1,2,5) 124.3526 estimate D2E/DX2 ! ! A14 A(1,2,6) 117.7992 estimate D2E/DX2 ! ! A15 A(1,2,13) 110.8638 estimate D2E/DX2 ! ! A16 A(1,2,16) 124.8051 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8473 estimate D2E/DX2 ! ! A18 A(5,2,9) 98.4571 estimate D2E/DX2 ! ! A19 A(5,2,12) 112.4951 estimate D2E/DX2 ! ! A20 A(6,2,9) 110.2686 estimate D2E/DX2 ! ! A21 A(6,2,10) 125.0291 estimate D2E/DX2 ! ! A22 A(6,2,12) 84.7708 estimate D2E/DX2 ! ! A23 A(6,2,13) 108.2994 estimate D2E/DX2 ! ! A24 A(6,2,16) 86.1526 estimate D2E/DX2 ! ! A25 A(9,2,13) 54.7685 estimate D2E/DX2 ! ! A26 A(9,2,16) 62.8846 estimate D2E/DX2 ! ! A27 A(10,2,12) 50.3611 estimate D2E/DX2 ! ! A28 A(10,2,16) 46.8791 estimate D2E/DX2 ! ! A29 A(12,2,13) 62.8519 estimate D2E/DX2 ! ! A30 A(12,2,16) 59.8755 estimate D2E/DX2 ! ! A31 A(2,5,7) 121.4197 estimate D2E/DX2 ! ! A32 A(2,5,8) 121.1212 estimate D2E/DX2 ! ! A33 A(2,5,15) 124.9849 estimate D2E/DX2 ! ! A34 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A35 A(7,5,10) 118.9405 estimate D2E/DX2 ! ! A36 A(7,5,15) 74.6923 estimate D2E/DX2 ! ! A37 A(7,5,16) 70.2694 estimate D2E/DX2 ! ! A38 A(8,5,15) 70.6496 estimate D2E/DX2 ! ! A39 A(8,5,16) 109.8421 estimate D2E/DX2 ! ! A40 A(10,5,15) 49.9087 estimate D2E/DX2 ! ! A41 A(10,5,16) 52.6431 estimate D2E/DX2 ! ! A42 A(15,5,16) 42.7135 estimate D2E/DX2 ! ! A43 A(2,9,3) 49.9046 estimate D2E/DX2 ! ! A44 A(2,9,4) 52.7977 estimate D2E/DX2 ! ! A45 A(2,9,11) 117.6226 estimate D2E/DX2 ! ! A46 A(3,9,4) 42.8602 estimate D2E/DX2 ! ! A47 A(3,9,10) 124.133 estimate D2E/DX2 ! ! A48 A(3,9,11) 73.0173 estimate D2E/DX2 ! ! A49 A(3,9,12) 73.1156 estimate D2E/DX2 ! ! A50 A(4,9,11) 69.3727 estimate D2E/DX2 ! ! A51 A(4,9,12) 112.3365 estimate D2E/DX2 ! ! A52 A(10,9,11) 121.4197 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A54 A(11,9,12) 117.4591 estimate D2E/DX2 ! ! A55 A(1,10,5) 55.0644 estimate D2E/DX2 ! ! A56 A(1,10,8) 63.4782 estimate D2E/DX2 ! ! A57 A(1,10,13) 111.7575 estimate D2E/DX2 ! ! A58 A(1,10,14) 106.5632 estimate D2E/DX2 ! ! A59 A(2,10,4) 47.3445 estimate D2E/DX2 ! ! A60 A(2,10,8) 50.5963 estimate D2E/DX2 ! ! A61 A(2,10,14) 123.5383 estimate D2E/DX2 ! ! A62 A(4,10,5) 63.6449 estimate D2E/DX2 ! ! A63 A(4,10,8) 60.9233 estimate D2E/DX2 ! ! A64 A(4,10,13) 125.8108 estimate D2E/DX2 ! ! A65 A(4,10,14) 84.2093 estimate D2E/DX2 ! ! A66 A(5,10,9) 98.6336 estimate D2E/DX2 ! ! A67 A(5,10,14) 109.6349 estimate D2E/DX2 ! ! A68 A(8,10,9) 113.5743 estimate D2E/DX2 ! ! A69 A(8,10,14) 84.0776 estimate D2E/DX2 ! ! A70 A(9,10,13) 124.3054 estimate D2E/DX2 ! ! A71 A(9,10,14) 117.8473 estimate D2E/DX2 ! ! A72 A(13,10,14) 117.8473 estimate D2E/DX2 ! ! A73 A(2,13,7) 48.0268 estimate D2E/DX2 ! ! A74 A(2,13,8) 48.147 estimate D2E/DX2 ! ! A75 A(2,13,15) 129.5235 estimate D2E/DX2 ! ! A76 A(7,13,8) 46.0008 estimate D2E/DX2 ! ! A77 A(7,13,10) 110.4918 estimate D2E/DX2 ! ! A78 A(7,13,15) 87.8192 estimate D2E/DX2 ! ! A79 A(7,13,16) 70.9839 estimate D2E/DX2 ! ! A80 A(8,13,15) 85.0689 estimate D2E/DX2 ! ! A81 A(8,13,16) 112.8529 estimate D2E/DX2 ! ! A82 A(10,13,15) 121.4197 estimate D2E/DX2 ! ! A83 A(10,13,16) 121.1212 estimate D2E/DX2 ! ! A84 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.579 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.7727 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 124.7341 estimate D2E/DX2 ! ! D4 D(3,1,2,16) 105.1366 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 0.8113 estimate D2E/DX2 ! ! D6 D(4,1,2,6) -179.5404 estimate D2E/DX2 ! ! D7 D(4,1,2,13) -54.0336 estimate D2E/DX2 ! ! D8 D(4,1,2,16) -73.6311 estimate D2E/DX2 ! ! D9 D(11,1,2,5) 79.7443 estimate D2E/DX2 ! ! D10 D(11,1,2,6) -100.6074 estimate D2E/DX2 ! ! D11 D(11,1,2,13) 24.8995 estimate D2E/DX2 ! ! D12 D(11,1,2,16) 5.3019 estimate D2E/DX2 ! ! D13 D(3,1,10,5) -141.7116 estimate D2E/DX2 ! ! D14 D(3,1,10,8) -170.0026 estimate D2E/DX2 ! ! D15 D(3,1,10,13) -114.3662 estimate D2E/DX2 ! ! D16 D(3,1,10,14) 115.5865 estimate D2E/DX2 ! ! D17 D(11,1,10,5) -176.1053 estimate D2E/DX2 ! ! D18 D(11,1,10,8) 155.6037 estimate D2E/DX2 ! ! D19 D(11,1,10,13) -148.7599 estimate D2E/DX2 ! ! D20 D(11,1,10,14) 81.1928 estimate D2E/DX2 ! ! D21 D(12,1,10,5) -113.2164 estimate D2E/DX2 ! ! D22 D(12,1,10,8) -141.5074 estimate D2E/DX2 ! ! D23 D(12,1,10,13) -85.871 estimate D2E/DX2 ! ! D24 D(12,1,10,14) 144.0817 estimate D2E/DX2 ! ! D25 D(1,2,5,7) 179.6481 estimate D2E/DX2 ! ! D26 D(1,2,5,8) -0.3519 estimate D2E/DX2 ! ! D27 D(1,2,5,15) -87.4913 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 0.0 estimate D2E/DX2 ! ! D29 D(6,2,5,8) -180.0 estimate D2E/DX2 ! ! D30 D(6,2,5,15) 92.8605 estimate D2E/DX2 ! ! D31 D(9,2,5,7) -118.3365 estimate D2E/DX2 ! ! D32 D(9,2,5,8) 61.6635 estimate D2E/DX2 ! ! D33 D(9,2,5,15) -25.476 estimate D2E/DX2 ! ! D34 D(12,2,5,7) -96.1545 estimate D2E/DX2 ! ! D35 D(12,2,5,8) 83.8455 estimate D2E/DX2 ! ! D36 D(12,2,5,15) -3.2939 estimate D2E/DX2 ! ! D37 D(5,2,9,3) -151.297 estimate D2E/DX2 ! ! D38 D(5,2,9,4) -95.6238 estimate D2E/DX2 ! ! D39 D(5,2,9,11) -121.9325 estimate D2E/DX2 ! ! D40 D(6,2,9,3) 84.7625 estimate D2E/DX2 ! ! D41 D(6,2,9,4) 140.4357 estimate D2E/DX2 ! ! D42 D(6,2,9,11) 114.1269 estimate D2E/DX2 ! ! D43 D(13,2,9,3) -176.671 estimate D2E/DX2 ! ! D44 D(13,2,9,4) -120.9978 estimate D2E/DX2 ! ! D45 D(13,2,9,11) -147.3065 estimate D2E/DX2 ! ! D46 D(16,2,9,3) 159.1303 estimate D2E/DX2 ! ! D47 D(16,2,9,4) -145.1966 estimate D2E/DX2 ! ! D48 D(16,2,9,11) -171.5053 estimate D2E/DX2 ! ! D49 D(6,2,10,4) 140.2822 estimate D2E/DX2 ! ! D50 D(6,2,10,8) -135.3589 estimate D2E/DX2 ! ! D51 D(6,2,10,14) 179.4503 estimate D2E/DX2 ! ! D52 D(12,2,10,4) 96.7696 estimate D2E/DX2 ! ! D53 D(12,2,10,8) -178.8715 estimate D2E/DX2 ! ! D54 D(12,2,10,14) 135.9377 estimate D2E/DX2 ! ! D55 D(16,2,10,4) -179.9548 estimate D2E/DX2 ! ! D56 D(16,2,10,8) -95.5959 estimate D2E/DX2 ! ! D57 D(16,2,10,14) -140.7867 estimate D2E/DX2 ! ! D58 D(9,2,12,1) -60.6681 estimate D2E/DX2 ! ! D59 D(1,2,13,7) 149.3353 estimate D2E/DX2 ! ! D60 D(1,2,13,8) 85.9892 estimate D2E/DX2 ! ! D61 D(1,2,13,15) 113.2862 estimate D2E/DX2 ! ! D62 D(6,2,13,7) -79.9925 estimate D2E/DX2 ! ! D63 D(6,2,13,8) -143.3387 estimate D2E/DX2 ! ! D64 D(6,2,13,15) -116.0416 estimate D2E/DX2 ! ! D65 D(9,2,13,7) 177.7013 estimate D2E/DX2 ! ! D66 D(9,2,13,8) 114.3552 estimate D2E/DX2 ! ! D67 D(9,2,13,15) 141.6523 estimate D2E/DX2 ! ! D68 D(12,2,13,7) -153.8838 estimate D2E/DX2 ! ! D69 D(12,2,13,8) 142.7701 estimate D2E/DX2 ! ! D70 D(12,2,13,15) 170.0671 estimate D2E/DX2 ! ! D71 D(1,4,9,10) -116.768 estimate D2E/DX2 ! ! D72 D(7,5,10,1) 147.3114 estimate D2E/DX2 ! ! D73 D(7,5,10,4) 171.4386 estimate D2E/DX2 ! ! D74 D(7,5,10,9) 120.4364 estimate D2E/DX2 ! ! D75 D(7,5,10,14) -115.7971 estimate D2E/DX2 ! ! D76 D(15,5,10,1) 178.0148 estimate D2E/DX2 ! ! D77 D(15,5,10,4) -157.858 estimate D2E/DX2 ! ! D78 D(15,5,10,9) 151.1399 estimate D2E/DX2 ! ! D79 D(15,5,10,14) -85.0937 estimate D2E/DX2 ! ! D80 D(16,5,10,1) 122.4644 estimate D2E/DX2 ! ! D81 D(16,5,10,4) 146.5916 estimate D2E/DX2 ! ! D82 D(16,5,10,9) 95.5894 estimate D2E/DX2 ! ! D83 D(16,5,10,14) -140.6441 estimate D2E/DX2 ! ! D84 D(13,5,16,2) -115.9809 estimate D2E/DX2 ! ! D85 D(5,8,10,13) -62.4901 estimate D2E/DX2 ! ! D86 D(3,9,10,5) 27.6499 estimate D2E/DX2 ! ! D87 D(3,9,10,8) 5.8889 estimate D2E/DX2 ! ! D88 D(3,9,10,13) 89.9653 estimate D2E/DX2 ! ! D89 D(3,9,10,14) -90.0347 estimate D2E/DX2 ! ! D90 D(11,9,10,5) 117.6846 estimate D2E/DX2 ! ! D91 D(11,9,10,8) 95.9237 estimate D2E/DX2 ! ! D92 D(11,9,10,13) -180.0 estimate D2E/DX2 ! ! D93 D(11,9,10,14) 0.0 estimate D2E/DX2 ! ! D94 D(12,9,10,5) -62.3154 estimate D2E/DX2 ! ! D95 D(12,9,10,8) -84.0763 estimate D2E/DX2 ! ! D96 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D97 D(12,9,10,14) 180.0 estimate D2E/DX2 ! ! D98 D(1,10,13,7) -23.5067 estimate D2E/DX2 ! ! D99 D(1,10,13,15) -123.9168 estimate D2E/DX2 ! ! D100 D(1,10,13,16) 56.0832 estimate D2E/DX2 ! ! D101 D(4,10,13,7) -3.5036 estimate D2E/DX2 ! ! D102 D(4,10,13,15) -103.9138 estimate D2E/DX2 ! ! D103 D(4,10,13,16) 76.0862 estimate D2E/DX2 ! ! D104 D(9,10,13,7) -79.5899 estimate D2E/DX2 ! ! D105 D(9,10,13,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,10,13,16) 0.0 estimate D2E/DX2 ! ! D107 D(14,10,13,7) 100.4101 estimate D2E/DX2 ! ! D108 D(14,10,13,15) 0.0 estimate D2E/DX2 ! ! D109 D(14,10,13,16) -180.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110191 2.636618 0.784845 2 6 0 2.670259 1.986536 -0.307804 3 1 0 1.983460 2.140834 1.725544 4 1 0 1.769647 3.653052 0.709381 5 6 0 2.854741 2.567734 -1.555299 6 1 0 2.986842 0.966923 -0.176753 7 1 0 3.297802 2.023083 -2.365681 8 1 0 2.557916 3.582431 -1.744307 9 6 0 0.205186 2.138954 -0.196627 10 6 0 0.395255 2.738678 -1.434477 11 1 0 -0.223006 2.677669 0.625629 12 1 0 0.482577 1.115321 -0.027306 13 6 0 0.943227 2.098754 -2.538239 14 1 0 0.098487 3.766577 -1.545660 15 1 0 1.069063 2.607291 -3.473772 16 1 0 1.257488 1.073112 -2.485898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389303 0.000000 3 H 1.070877 2.151745 0.000000 4 H 1.074618 2.150126 1.834422 0.000000 5 C 2.456699 1.388549 3.421302 2.735712 0.000000 6 H 2.116853 1.075644 2.450220 3.079300 2.116704 7 H 3.422376 2.151745 4.298778 3.801062 1.072226 8 H 2.737084 2.150126 3.801062 2.578166 1.073983 9 C 2.200000 2.472282 2.618588 2.358152 3.008319 10 C 2.806565 2.647782 3.586857 2.705764 2.468378 11 H 2.338984 3.117683 2.523192 2.220147 3.773733 12 H 2.371299 2.371423 2.525235 2.939275 3.173551 13 C 3.562862 2.823132 4.389043 3.694029 2.200000 14 H 3.279484 3.363755 4.110589 2.809070 3.005704 15 H 4.384133 3.601738 5.299678 4.368433 2.621211 16 H 3.724165 2.752155 4.404919 4.138623 2.377209 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.018552 3.779219 3.164535 0.000000 10 C 3.381909 3.131134 2.342011 1.388549 0.000000 11 H 3.724727 4.666103 3.764136 1.072226 2.151745 12 H 2.513105 3.770613 3.652637 1.073983 2.150126 13 C 3.321749 2.362103 2.332134 2.455497 1.388549 14 H 4.249066 3.734679 2.474300 2.116704 1.075644 15 H 4.151990 2.556647 2.481659 3.421302 2.151745 16 H 2.886882 2.253836 2.921943 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.421302 2.735712 0.000000 14 H 2.450220 3.079300 2.116704 0.000000 15 H 4.298778 3.801062 1.072226 2.450220 0.000000 16 H 3.801062 2.578166 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757638 -0.084308 -0.267378 2 6 0 -0.945142 0.874240 0.325240 3 1 0 -2.585311 -0.516856 0.256681 4 1 0 -1.564652 -0.433236 -1.265281 5 6 0 0.146601 1.467628 -0.294483 6 1 0 -1.181050 1.180760 1.328934 7 1 0 0.739184 2.207964 0.205933 8 1 0 0.429194 1.200958 -1.295716 9 6 0 -0.144949 -1.464912 0.309829 10 6 0 0.935734 -0.870963 -0.328464 11 1 0 -0.754019 -2.195431 -0.185190 12 1 0 -0.402082 -1.208557 1.320574 13 6 0 1.762985 0.079817 0.254410 14 1 0 1.145876 -1.166842 -1.341037 15 1 0 2.586153 0.508886 -0.282210 16 1 0 1.601167 0.413341 1.262387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9379930 3.6999108 2.4618281 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 231.4240422778 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) = -231.560581824 A.U. after 12 cycles Convg = 0.9617D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.18240 -11.18203 -11.15968 -11.15871 -11.15506 Alpha occ. eigenvalues -- -11.15475 -1.10059 -1.02878 -0.95180 -0.87378 Alpha occ. eigenvalues -- -0.76258 -0.75613 -0.65494 -0.64250 -0.61586 Alpha occ. eigenvalues -- -0.58186 -0.53789 -0.52344 -0.50292 -0.49927 Alpha occ. eigenvalues -- -0.47818 -0.30136 -0.26668 Alpha virt. eigenvalues -- 0.12281 0.20206 0.26952 0.27789 0.28066 Alpha virt. eigenvalues -- 0.29516 0.33212 0.34179 0.36466 0.37534 Alpha virt. eigenvalues -- 0.38452 0.39303 0.42472 0.52763 0.55430 Alpha virt. eigenvalues -- 0.58407 0.60395 0.87522 0.88250 0.93674 Alpha virt. eigenvalues -- 0.95252 0.96946 1.00578 1.03459 1.05131 Alpha virt. eigenvalues -- 1.06183 1.08902 1.13644 1.14438 1.20264 Alpha virt. eigenvalues -- 1.20905 1.29597 1.31086 1.31744 1.34930 Alpha virt. eigenvalues -- 1.36289 1.36945 1.41936 1.42234 1.42949 Alpha virt. eigenvalues -- 1.48719 1.58264 1.60806 1.64135 1.72915 Alpha virt. eigenvalues -- 1.77033 1.84839 2.14461 2.15077 2.26517 Alpha virt. eigenvalues -- 2.76112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328591 0.448057 0.389449 0.396991 -0.094025 -0.039942 2 C 0.448057 5.350892 -0.046571 -0.049157 0.463777 0.405123 3 H 0.389449 -0.046571 0.452339 -0.020585 0.002295 -0.001182 4 H 0.396991 -0.049157 -0.020585 0.450547 0.001897 0.001811 5 C -0.094025 0.463777 0.002295 0.001897 5.402807 -0.037246 6 H -0.039942 0.405123 -0.001182 0.001811 -0.037246 0.453597 7 H 0.002348 -0.046712 -0.000043 0.000001 0.393994 -0.001332 8 H 0.001788 -0.051780 0.000012 0.001366 0.405977 0.001851 9 C 0.045646 -0.087402 -0.002749 -0.014824 -0.036011 0.000253 10 C -0.033515 -0.079224 0.000784 -0.002696 -0.088835 0.000770 11 H -0.009242 0.000161 -0.000518 -0.001717 0.000512 -0.000019 12 H -0.017947 -0.010016 -0.000142 0.001145 0.001039 0.000409 13 C -0.006027 -0.031870 -0.000004 0.000156 0.045824 0.000229 14 H 0.000240 0.000832 -0.000004 0.000553 0.000189 0.000001 15 H -0.000002 0.000743 0.000000 0.000001 -0.003126 -0.000004 16 H 0.000147 -0.002205 0.000001 0.000010 -0.013674 0.000455 7 8 9 10 11 12 1 C 0.002348 0.001788 0.045646 -0.033515 -0.009242 -0.017947 2 C -0.046712 -0.051780 -0.087402 -0.079224 0.000161 -0.010016 3 H -0.000043 0.000012 -0.002749 0.000784 -0.000518 -0.000142 4 H 0.000001 0.001366 -0.014824 -0.002696 -0.001717 0.001145 5 C 0.393994 0.405977 -0.036011 -0.088835 0.000512 0.001039 6 H -0.001332 0.001851 0.000253 0.000770 -0.000019 0.000409 7 H 0.459701 -0.020097 0.000501 0.000293 -0.000002 -0.000018 8 H -0.020097 0.465872 0.001034 -0.011628 -0.000022 0.000044 9 C 0.000501 0.001034 5.401854 0.464523 0.394115 0.404634 10 C 0.000293 -0.011628 0.464523 5.356649 -0.046945 -0.051506 11 H -0.000002 -0.000022 0.394115 -0.046945 0.460410 -0.019974 12 H -0.000018 0.000044 0.404634 -0.051506 -0.019974 0.463515 13 C -0.008224 -0.020040 -0.094373 0.448071 0.002362 0.001716 14 H -0.000016 0.000427 -0.037419 0.405047 -0.001316 0.001852 15 H -0.000455 -0.000189 0.002307 -0.046754 -0.000044 0.000011 16 H -0.001551 0.001155 0.001852 -0.049012 0.000000 0.001377 13 14 15 16 1 C -0.006027 0.000240 -0.000002 0.000147 2 C -0.031870 0.000832 0.000743 -0.002205 3 H -0.000004 -0.000004 0.000000 0.000001 4 H 0.000156 0.000553 0.000001 0.000010 5 C 0.045824 0.000189 -0.003126 -0.013674 6 H 0.000229 0.000001 -0.000004 0.000455 7 H -0.008224 -0.000016 -0.000455 -0.001551 8 H -0.020040 0.000427 -0.000189 0.001155 9 C -0.094373 -0.037419 0.002307 0.001852 10 C 0.448071 0.405047 -0.046754 -0.049012 11 H 0.002362 -0.001316 -0.000044 0.000000 12 H 0.001716 0.001852 0.000011 0.001377 13 C 5.327899 -0.039976 0.389744 0.396696 14 H -0.039976 0.453857 -0.001190 0.001809 15 H 0.389744 -0.001190 0.453166 -0.020457 16 H 0.396696 0.001809 -0.020457 0.448595 Mulliken atomic charges: 1 1 C -0.412556 2 C -0.264648 3 H 0.226918 4 H 0.234502 5 C -0.445393 6 H 0.215226 7 H 0.221610 8 H 0.224229 9 C -0.443943 10 C -0.266021 11 H 0.222238 12 H 0.223862 13 C -0.412183 14 H 0.215112 15 H 0.226248 16 H 0.234799 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048864 2 C -0.049422 5 C 0.000446 9 C 0.002156 10 C -0.050909 13 C 0.048864 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.5759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= -0.0236 Z= 0.0151 Tot= 0.0281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2588 YY= -42.9974 ZZ= -36.8870 XY= 5.7019 XZ= -1.7339 YZ= 2.7581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1223 YY= -3.6163 ZZ= 2.4940 XY= 5.7019 XZ= -1.7339 YZ= 2.7581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0164 YYY= 0.0856 ZZZ= 0.1039 XYY= -0.1286 XXY= 0.0206 XXZ= 0.1072 XZZ= 0.1259 YZZ= -0.0970 YYZ= 0.1465 XYZ= -0.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.8031 YYYY= -320.1547 ZZZZ= -90.9559 XXXY= 25.5229 XXXZ= -12.2350 YYYX= 21.9542 YYYZ= 13.2620 ZZZX= -3.4351 ZZZY= 5.9084 XXYY= -120.2302 XXZZ= -79.4663 YYZZ= -66.3945 XXYZ= 3.5604 YYXZ= -2.0017 ZZXY= 2.7367 N-N= 2.314240422778D+02 E-N=-1.001037009390D+03 KE= 2.312100992766D+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 -0.024655652 -0.013564689 -0.041475402 2 6 0.061609403 0.022254554 0.009334265 3 1 0.003097647 0.000768209 0.001808763 4 1 0.018013481 0.002806944 0.006593388 5 6 -0.018063286 -0.013633323 -0.000560443 6 1 -0.001132967 -0.000565283 0.000158020 7 1 0.013797489 0.005173861 0.004527444 8 1 0.022136446 0.002291832 0.005425003 9 6 0.017962722 0.014738310 -0.000093505 10 6 -0.063437681 -0.022436648 -0.009249595 11 1 -0.014807896 -0.005254499 -0.004834648 12 1 -0.019771776 -0.001549834 -0.004785220 13 6 0.023704014 0.011888301 0.039887850 14 1 0.001062282 0.000571005 -0.000177445 15 1 -0.002665144 -0.001000699 -0.000727503 16 1 -0.016849083 -0.002488042 -0.005830970 ------------------------------------------------------------------- Cartesian Forces: Max 0.063437681 RMS 0.018832635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011425923 RMS 0.003446191 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01965 0.02015 0.02469 0.02771 0.03398 Eigenvalues --- 0.03779 0.03821 0.04158 0.04211 0.04263 Eigenvalues --- 0.04531 0.04742 0.04860 0.05192 0.05275 Eigenvalues --- 0.05760 0.05955 0.06032 0.06532 0.06552 Eigenvalues --- 0.06865 0.08221 0.08563 0.09276 0.09906 Eigenvalues --- 0.10186 0.25462 0.25854 0.26557 0.26987 Eigenvalues --- 0.27452 0.28502 0.30024 0.30218 0.30971 Eigenvalues --- 0.31291 0.32459 0.32522 0.36526 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.52884130D-02 EMin= 1.96539370D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.01486024 RMS(Int)= 0.00031330 Iteration 2 RMS(Cart)= 0.00014301 RMS(Int)= 0.00023741 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023741 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00003609 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00003886 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00004445 Iteration 4 RMS(Cart)= 0.00000446 RMS(Int)= 0.00005041 Iteration 5 RMS(Cart)= 0.00000357 RMS(Int)= 0.00005583 Iteration 6 RMS(Cart)= 0.00000286 RMS(Int)= 0.00006047 Iteration 7 RMS(Cart)= 0.00000229 RMS(Int)= 0.00006434 Iteration 8 RMS(Cart)= 0.00000184 RMS(Int)= 0.00006752 Iteration 9 RMS(Cart)= 0.00000147 RMS(Int)= 0.00007011 Iteration 10 RMS(Cart)= 0.00000118 RMS(Int)= 0.00007221 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 -0.01143 0.00000 -0.01753 -0.01695 2.60845 R2 2.02366 0.00134 0.00000 0.00388 0.00400 2.02767 R3 2.03073 -0.00296 0.00000 -0.00284 -0.00250 2.02824 R4 4.15740 -0.00003 0.00000 0.00000 0.00004 4.15744 R5 5.30364 -0.00824 0.00000 -0.02643 -0.02656 5.27708 R6 4.42004 0.00758 0.00000 0.05949 0.05937 4.47941 R7 4.48111 0.00016 0.00000 0.02297 0.02299 4.50409 R8 2.62398 -0.01045 0.00000 -0.02011 -0.02012 2.60386 R9 2.03267 0.00022 0.00000 0.00037 0.00037 2.03304 R10 4.67193 0.00786 0.00000 0.09227 0.09181 4.76374 R11 5.00358 0.00845 0.00000 0.07287 0.07279 5.07637 R12 4.48134 0.00998 0.00000 0.12557 0.12521 4.60655 R13 5.33495 -0.00823 0.00000 -0.02793 -0.02808 5.30687 R14 5.20082 -0.00163 0.00000 0.01505 0.01478 5.21560 R15 4.94841 -0.00014 0.00000 -0.00051 -0.00074 4.94767 R16 4.45626 0.00285 0.00000 0.03320 0.03260 4.48886 R17 5.11315 -0.00110 0.00000 0.02005 0.01977 5.13292 R18 2.02621 -0.00291 0.00000 -0.00490 -0.00487 2.02134 R19 2.02953 -0.00365 0.00000 -0.00666 -0.00687 2.02266 R20 4.66456 0.00802 0.00000 0.09276 0.09231 4.75687 R21 4.15740 0.00013 0.00000 0.00000 0.00004 4.15743 R22 4.95337 -0.00060 0.00000 -0.00337 -0.00359 4.94978 R23 4.49227 0.00277 0.00000 0.03075 0.03021 4.52248 R24 4.46373 0.00722 0.00000 0.05606 0.05598 4.51970 R25 4.42576 0.01081 0.00000 0.13212 0.13176 4.55751 R26 4.40709 0.00107 0.00000 0.02976 0.02976 4.43685 R27 2.62398 -0.01093 0.00000 -0.02119 -0.02122 2.60276 R28 2.02621 -0.00309 0.00000 -0.00513 -0.00508 2.02113 R29 2.02953 -0.00324 0.00000 -0.00610 -0.00633 2.02321 R30 2.62398 -0.01136 0.00000 -0.01753 -0.01695 2.60702 R31 2.03267 0.00027 0.00000 0.00045 0.00045 2.03313 R32 2.02621 0.00063 0.00000 0.00244 0.00256 2.02877 R33 2.02953 -0.00259 0.00000 -0.00242 -0.00210 2.02744 A1 2.11992 -0.00220 0.00000 -0.00299 -0.00349 2.11643 A2 2.11193 0.00566 0.00000 0.01957 0.01865 2.13058 A3 1.93565 0.00432 0.00000 0.03693 0.03703 1.97268 A4 2.05114 -0.00332 0.00000 -0.01536 -0.01590 2.03525 A5 2.26420 -0.00189 0.00000 -0.00267 -0.00288 2.26132 A6 1.52065 0.00001 0.00000 -0.00065 -0.00070 1.51994 A7 1.49333 -0.00038 0.00000 -0.00170 -0.00173 1.49160 A8 1.22654 0.00163 0.00000 0.01710 0.01672 1.24327 A9 1.94469 0.00111 0.00000 0.01363 0.01312 1.95781 A10 0.84464 -0.00239 0.00000 -0.00470 -0.00485 0.83979 A11 0.84074 -0.00142 0.00000 -0.00231 -0.00245 0.83829 A12 0.79996 -0.00220 0.00000 -0.01129 -0.01137 0.78859 A13 2.17036 -0.00300 0.00000 -0.00374 -0.00408 2.16628 A14 2.05598 0.00217 0.00000 0.00293 0.00268 2.05866 A15 1.93494 -0.00660 0.00000 -0.03754 -0.03787 1.89706 A16 2.17826 -0.00632 0.00000 -0.04158 -0.04165 2.13661 A17 2.05682 0.00086 0.00000 0.00101 0.00096 2.05779 A18 1.71840 -0.00242 0.00000 -0.00077 -0.00071 1.71769 A19 1.96341 -0.00308 0.00000 -0.00820 -0.00801 1.95540 A20 1.92455 0.00028 0.00000 -0.00362 -0.00366 1.92089 A21 2.18217 -0.00104 0.00000 -0.00836 -0.00840 2.17377 A22 1.47953 0.00185 0.00000 0.00780 0.00756 1.48709 A23 1.89018 0.00067 0.00000 0.00305 0.00299 1.89318 A24 1.50365 0.00074 0.00000 0.00253 0.00250 1.50614 A25 0.95589 -0.00483 0.00000 -0.01241 -0.01248 0.94342 A26 1.09754 -0.00428 0.00000 -0.01346 -0.01332 1.08422 A27 0.87897 -0.00435 0.00000 -0.02308 -0.02267 0.85630 A28 0.81819 -0.00186 0.00000 -0.00644 -0.00650 0.81169 A29 1.09697 -0.00514 0.00000 -0.01627 -0.01621 1.08076 A30 1.04503 -0.00437 0.00000 -0.01426 -0.01406 1.03097 A31 2.11917 -0.00098 0.00000 0.00023 0.00006 2.11923 A32 2.11396 0.00159 0.00000 0.00497 0.00475 2.11871 A33 2.18140 -0.00053 0.00000 -0.00639 -0.00644 2.17495 A34 2.05005 -0.00061 0.00000 -0.00520 -0.00578 2.04427 A35 2.07590 0.00077 0.00000 0.01625 0.01634 2.09224 A36 1.30363 0.00375 0.00000 0.02597 0.02614 1.32976 A37 1.22643 0.00351 0.00000 0.02780 0.02776 1.25419 A38 1.23307 0.00060 0.00000 0.01260 0.01278 1.24585 A39 1.91711 0.00006 0.00000 0.01232 0.01241 1.92952 A40 0.87107 -0.00340 0.00000 -0.01146 -0.01145 0.85962 A41 0.91879 -0.00277 0.00000 -0.01326 -0.01315 0.90565 A42 0.74549 -0.00125 0.00000 -0.00489 -0.00490 0.74059 A43 0.87100 -0.00333 0.00000 -0.01136 -0.01135 0.85965 A44 0.92149 -0.00279 0.00000 -0.01334 -0.01322 0.90827 A45 2.05290 0.00100 0.00000 0.01778 0.01787 2.07077 A46 0.74805 -0.00127 0.00000 -0.00530 -0.00532 0.74274 A47 2.16653 -0.00026 0.00000 -0.00537 -0.00541 2.16112 A48 1.27439 0.00393 0.00000 0.02746 0.02762 1.30201 A49 1.27611 0.00021 0.00000 0.01002 0.01017 1.28628 A50 1.21078 0.00370 0.00000 0.02878 0.02875 1.23953 A51 1.96064 -0.00041 0.00000 0.00887 0.00896 1.96960 A52 2.11917 -0.00087 0.00000 0.00087 0.00067 2.11985 A53 2.11396 0.00154 0.00000 0.00397 0.00376 2.11773 A54 2.05005 -0.00067 0.00000 -0.00484 -0.00536 2.04468 A55 0.96105 -0.00484 0.00000 -0.01268 -0.01274 0.94832 A56 1.10790 -0.00529 0.00000 -0.01686 -0.01679 1.09111 A57 1.95054 -0.00664 0.00000 -0.03864 -0.03896 1.91158 A58 1.85988 0.00076 0.00000 0.00377 0.00372 1.86359 A59 0.82632 -0.00198 0.00000 -0.00697 -0.00703 0.81928 A60 0.88307 -0.00442 0.00000 -0.02330 -0.02288 0.86020 A61 2.15615 -0.00093 0.00000 -0.00779 -0.00783 2.14832 A62 1.11081 -0.00442 0.00000 -0.01423 -0.01408 1.09673 A63 1.06331 -0.00457 0.00000 -0.01531 -0.01507 1.04824 A64 2.19581 -0.00645 0.00000 -0.04271 -0.04277 2.15305 A65 1.46973 0.00089 0.00000 0.00327 0.00325 1.47298 A66 1.72148 -0.00235 0.00000 -0.00066 -0.00061 1.72087 A67 1.91349 0.00018 0.00000 -0.00382 -0.00385 1.90964 A68 1.98225 -0.00326 0.00000 -0.00913 -0.00893 1.97332 A69 1.46743 0.00187 0.00000 0.00776 0.00753 1.47496 A70 2.16954 -0.00283 0.00000 -0.00360 -0.00394 2.16560 A71 2.05682 0.00083 0.00000 0.00077 0.00071 2.05753 A72 2.05682 0.00200 0.00000 0.00283 0.00257 2.05939 A73 0.83823 -0.00225 0.00000 -0.00419 -0.00434 0.83389 A74 0.84032 -0.00141 0.00000 -0.00183 -0.00199 0.83833 A75 2.26061 -0.00187 0.00000 -0.00334 -0.00352 2.25709 A76 0.80287 -0.00235 0.00000 -0.01206 -0.01213 0.79073 A77 1.92845 0.00437 0.00000 0.03725 0.03737 1.96581 A78 1.53273 -0.00014 0.00000 -0.00193 -0.00198 1.53076 A79 1.23890 0.00154 0.00000 0.01647 0.01610 1.25500 A80 1.48473 -0.00043 0.00000 -0.00309 -0.00308 1.48165 A81 1.96965 0.00073 0.00000 0.01162 0.01110 1.98076 A82 2.11917 -0.00214 0.00000 -0.00355 -0.00402 2.11516 A83 2.11396 0.00537 0.00000 0.01812 0.01726 2.13123 A84 2.05005 -0.00322 0.00000 -0.01457 -0.01507 2.03498 D1 3.13424 -0.00012 0.00000 0.00335 0.00327 3.13751 D2 -0.01349 0.00439 0.00000 0.04268 0.04274 0.02926 D3 2.17702 0.00109 0.00000 0.01494 0.01524 2.19226 D4 1.83498 0.00263 0.00000 0.01783 0.01812 1.85310 D5 0.01416 -0.00784 0.00000 -0.06539 -0.06617 -0.05201 D6 -3.13357 -0.00332 0.00000 -0.02605 -0.02670 3.12292 D7 -0.94306 -0.00662 0.00000 -0.05380 -0.05420 -0.99726 D8 -1.28511 -0.00509 0.00000 -0.05091 -0.05132 -1.33642 D9 1.39180 -0.00202 0.00000 -0.01974 -0.01973 1.37207 D10 -1.75593 0.00249 0.00000 0.01960 0.01975 -1.73618 D11 0.43458 -0.00081 0.00000 -0.00815 -0.00776 0.42682 D12 0.09254 0.00073 0.00000 -0.00526 -0.00487 0.08766 D13 -2.47333 -0.00157 0.00000 -0.01146 -0.01156 -2.48490 D14 -2.96710 -0.00116 0.00000 -0.00292 -0.00321 -2.97032 D15 -1.99607 -0.00221 0.00000 -0.02384 -0.02362 -2.01968 D16 2.01736 -0.00058 0.00000 -0.00244 -0.00244 2.01492 D17 -3.07362 -0.00024 0.00000 -0.00391 -0.00393 -3.07755 D18 2.71580 0.00017 0.00000 0.00463 0.00442 2.72021 D19 -2.59635 -0.00088 0.00000 -0.01628 -0.01599 -2.61234 D20 1.41708 0.00074 0.00000 0.00511 0.00519 1.42227 D21 -1.97600 -0.00134 0.00000 -0.01640 -0.01641 -1.99241 D22 -2.46977 -0.00094 0.00000 -0.00786 -0.00806 -2.47783 D23 -1.49873 -0.00198 0.00000 -0.02878 -0.02847 -1.52720 D24 2.51470 -0.00036 0.00000 -0.00738 -0.00729 2.50741 D25 3.13545 0.00131 0.00000 0.01476 0.01478 -3.13296 D26 -0.00614 0.00700 0.00000 0.06332 0.06345 0.05731 D27 -1.52701 0.00543 0.00000 0.04666 0.04676 -1.48025 D28 0.00000 -0.00321 0.00000 -0.02460 -0.02469 -0.02469 D29 -3.14159 0.00248 0.00000 0.02396 0.02398 -3.11761 D30 1.62072 0.00091 0.00000 0.00730 0.00729 1.62802 D31 -2.06536 -0.00229 0.00000 -0.02013 -0.02018 -2.08555 D32 1.07623 0.00340 0.00000 0.02844 0.02849 1.10472 D33 -0.44464 0.00184 0.00000 0.01178 0.01179 -0.43285 D34 -1.67821 -0.00411 0.00000 -0.02993 -0.02978 -1.70799 D35 1.46338 0.00159 0.00000 0.01864 0.01889 1.48227 D36 -0.05749 0.00002 0.00000 0.00198 0.00220 -0.05529 D37 -2.64063 -0.00046 0.00000 -0.00623 -0.00635 -2.64698 D38 -1.66895 0.00037 0.00000 -0.00280 -0.00289 -1.67184 D39 -2.12812 -0.00034 0.00000 -0.00342 -0.00333 -2.13146 D40 1.47938 -0.00024 0.00000 -0.00542 -0.00551 1.47387 D41 2.45106 0.00059 0.00000 -0.00199 -0.00205 2.44901 D42 1.99189 -0.00012 0.00000 -0.00261 -0.00250 1.98940 D43 -3.08349 -0.00088 0.00000 -0.00253 -0.00258 -3.08607 D44 -2.11181 -0.00005 0.00000 0.00089 0.00088 -2.11093 D45 -2.57098 -0.00076 0.00000 0.00028 0.00044 -2.57055 D46 2.77735 -0.00175 0.00000 -0.00707 -0.00707 2.77027 D47 -2.53416 -0.00092 0.00000 -0.00365 -0.00362 -2.53777 D48 -2.99333 -0.00163 0.00000 -0.00426 -0.00406 -2.99739 D49 2.44839 -0.00010 0.00000 -0.01126 -0.01111 2.43727 D50 -2.36246 -0.00198 0.00000 -0.01011 -0.00985 -2.37231 D51 3.13200 -0.00002 0.00000 -0.00036 -0.00035 3.13165 D52 1.68895 0.00186 0.00000 -0.00175 -0.00185 1.68710 D53 -3.12190 -0.00003 0.00000 -0.00060 -0.00059 -3.12249 D54 2.37256 0.00193 0.00000 0.00915 0.00892 2.38148 D55 -3.14080 0.00010 0.00000 0.00032 0.00029 -3.14051 D56 -1.66846 -0.00178 0.00000 0.00147 0.00155 -1.66691 D57 -2.45719 0.00018 0.00000 0.01122 0.01106 -2.44613 D58 -1.05886 0.00208 0.00000 0.01247 0.01241 -1.04644 D59 2.60639 0.00070 0.00000 0.01597 0.01567 2.62206 D60 1.50079 0.00208 0.00000 0.03018 0.02983 1.53063 D61 1.97722 0.00208 0.00000 0.02387 0.02363 2.00085 D62 -1.39613 -0.00097 0.00000 -0.00644 -0.00652 -1.40265 D63 -2.50173 0.00042 0.00000 0.00777 0.00765 -2.49408 D64 -2.02531 0.00042 0.00000 0.00146 0.00145 -2.02386 D65 3.10147 0.00001 0.00000 0.00231 0.00234 3.10382 D66 1.99587 0.00139 0.00000 0.01652 0.01651 2.01238 D67 2.47230 0.00139 0.00000 0.01021 0.01031 2.48261 D68 -2.68578 -0.00028 0.00000 -0.00609 -0.00586 -2.69164 D69 2.49181 0.00110 0.00000 0.00812 0.00830 2.50011 D70 2.96823 0.00110 0.00000 0.00181 0.00210 2.97034 D71 -2.03799 0.00228 0.00000 0.01370 0.01423 -2.02376 D72 2.57107 0.00066 0.00000 -0.00114 -0.00130 2.56977 D73 2.99217 0.00151 0.00000 0.00368 0.00346 2.99563 D74 2.10201 0.00039 0.00000 0.00369 0.00363 2.10564 D75 -2.02104 0.00016 0.00000 0.00262 0.00250 -2.01854 D76 3.10695 0.00076 0.00000 0.00155 0.00160 3.10854 D77 -2.75514 0.00161 0.00000 0.00636 0.00635 -2.74879 D78 2.63789 0.00048 0.00000 0.00638 0.00652 2.64441 D79 -1.48516 0.00026 0.00000 0.00530 0.00540 -1.47977 D80 2.13741 -0.00011 0.00000 -0.00243 -0.00242 2.13499 D81 2.55851 0.00074 0.00000 0.00239 0.00234 2.56084 D82 1.66835 -0.00038 0.00000 0.00241 0.00251 1.67086 D83 -2.45470 -0.00061 0.00000 0.00133 0.00138 -2.45332 D84 -2.02425 0.00229 0.00000 0.01341 0.01393 -2.01032 D85 -1.09066 0.00218 0.00000 0.01388 0.01381 -1.07685 D86 0.48258 -0.00212 0.00000 -0.01334 -0.01336 0.46922 D87 0.10278 -0.00028 0.00000 -0.00389 -0.00410 0.09868 D88 1.57019 -0.00569 0.00000 -0.04833 -0.04845 1.52174 D89 -1.57140 -0.00112 0.00000 -0.00859 -0.00858 -1.57999 D90 2.05398 0.00244 0.00000 0.02115 0.02122 2.07520 D91 1.67418 0.00428 0.00000 0.03059 0.03047 1.70466 D92 -3.14159 -0.00112 0.00000 -0.01385 -0.01387 3.12772 D93 0.00000 0.00344 0.00000 0.02590 0.02599 0.02599 D94 -1.08761 -0.00329 0.00000 -0.02631 -0.02635 -1.11396 D95 -1.46741 -0.00145 0.00000 -0.01687 -0.01710 -1.48450 D96 0.00000 -0.00686 0.00000 -0.06131 -0.06144 -0.06144 D97 3.14159 -0.00229 0.00000 -0.02156 -0.02157 3.12002 D98 -0.41027 0.00076 0.00000 0.00700 0.00662 -0.40365 D99 -2.16276 -0.00102 0.00000 -0.01449 -0.01479 -2.17754 D100 0.97884 0.00644 0.00000 0.05192 0.05228 1.03111 D101 -0.06115 -0.00085 0.00000 0.00343 0.00308 -0.05807 D102 -1.81364 -0.00264 0.00000 -0.01806 -0.01832 -1.83196 D103 1.32796 0.00482 0.00000 0.04836 0.04874 1.37670 D104 -1.38911 0.00207 0.00000 0.01945 0.01947 -1.36964 D105 3.14159 0.00029 0.00000 -0.00205 -0.00194 3.13966 D106 0.00000 0.00774 0.00000 0.06437 0.06513 0.06513 D107 1.75249 -0.00250 0.00000 -0.02030 -0.02044 1.73205 D108 0.00000 -0.00428 0.00000 -0.04179 -0.04184 -0.04184 D109 -3.14159 0.00317 0.00000 0.02463 0.02522 -3.11637 Item Value Threshold Converged? Maximum Force 0.011420 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.082272 0.001800 NO RMS Displacement 0.014902 0.001200 NO Predicted change in Energy=-1.294177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.107108 2.631336 0.755013 2 6 0 2.697912 1.991904 -0.316151 3 1 0 1.988934 2.139231 1.701157 4 1 0 1.783123 3.653129 0.700778 5 6 0 2.875103 2.565140 -1.556564 6 1 0 3.013347 0.971979 -0.183169 7 1 0 3.332137 2.026419 -2.359713 8 1 0 2.601452 3.582651 -1.744785 9 6 0 0.184413 2.142262 -0.195850 10 6 0 0.366852 2.733091 -1.426563 11 1 0 -0.258975 2.674890 0.618782 12 1 0 0.441214 1.116689 -0.026998 13 6 0 0.946261 2.102842 -2.508369 14 1 0 0.070916 3.761231 -1.540036 15 1 0 1.064087 2.607774 -3.448440 16 1 0 1.245249 1.072997 -2.475515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380332 0.000000 3 H 1.072995 2.143335 0.000000 4 H 1.073297 2.151894 1.826198 0.000000 5 C 2.436716 1.377904 3.402857 2.733447 0.000000 6 H 2.110669 1.075841 2.441840 3.079510 2.107958 7 H 3.401197 2.139995 4.278737 3.796345 1.069649 8 H 2.719994 2.140274 3.785915 2.579808 1.070346 9 C 2.200020 2.520864 2.618194 2.375402 3.044697 10 C 2.792511 2.686301 3.573017 2.716224 2.517227 11 H 2.370401 3.175492 2.551776 2.265798 3.816624 12 H 2.383464 2.437682 2.535261 2.960389 3.218912 13 C 3.503789 2.808275 4.336888 3.660923 2.200019 14 H 3.269555 3.395514 4.100611 2.822160 3.048667 15 H 4.330990 3.586072 5.252925 4.338870 2.619311 16 H 3.688839 2.759976 4.374301 4.127375 2.393196 6 7 8 9 10 6 H 0.000000 7 H 2.439430 0.000000 8 H 3.069839 1.825895 0.000000 9 C 3.061469 3.821504 3.211852 0.000000 10 C 3.413427 3.187958 2.411733 1.377322 0.000000 11 H 3.775066 4.710418 3.820016 1.069537 2.139739 12 H 2.580930 3.824475 3.701133 1.070635 2.139408 13 C 3.310326 2.391724 2.347882 2.435100 1.379577 14 H 4.275386 3.783782 2.545079 2.107315 1.075884 15 H 4.139739 2.582122 2.493254 3.401451 2.142389 16 H 2.896761 2.297287 2.944761 2.732320 2.151231 11 12 13 14 15 11 H 0.000000 12 H 1.826277 0.000000 13 C 3.399839 2.717494 0.000000 14 H 2.439152 3.069203 2.110486 0.000000 15 H 4.277534 3.783857 1.073580 2.441077 0.000000 16 H 3.795184 2.577521 1.072872 3.079088 1.826184 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 -1.721748 -0.171527 -0.264523 2 6 0 -0.996877 0.847311 0.320153 3 1 0 -2.532838 -0.646092 0.253396 4 1 0 -1.535037 -0.500001 -1.269118 5 6 0 0.057030 1.493699 -0.288192 6 1 0 -1.251548 1.135055 1.325030 7 1 0 0.594540 2.273685 0.208653 8 1 0 0.344412 1.267048 -1.294016 9 6 0 -0.055211 -1.491003 0.302684 10 6 0 0.987725 -0.844892 -0.323287 11 1 0 -0.608868 -2.263064 -0.188534 12 1 0 -0.317969 -1.271097 1.317011 13 6 0 1.727045 0.167539 0.252579 14 1 0 1.216539 -1.123554 -1.336953 15 1 0 2.532789 0.638536 -0.277998 16 1 0 1.570190 0.482720 1.266045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8402691 3.7556894 2.4561715 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 231.5009527336 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) = -231.575436623 A.U. after 12 cycles Convg = 0.7383D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025921453 -0.011229434 -0.027932651 2 6 0.052919140 0.014962759 0.010271759 3 1 0.002541490 0.000817719 0.000422706 4 1 0.016302069 0.002912852 0.004183948 5 6 -0.018911963 -0.010672284 -0.008817411 6 1 -0.001091551 -0.000398538 0.000409221 7 1 0.013164691 0.003585755 0.002545280 8 1 0.018536359 0.004372858 0.004817499 9 6 0.018765760 0.011096144 0.008558707 10 6 -0.054367747 -0.014628268 -0.010298958 11 1 -0.014068075 -0.003645759 -0.002754329 12 1 -0.016669693 -0.003587982 -0.004226883 13 6 0.025165398 0.009562672 0.026850159 14 1 0.000979027 0.000380843 -0.000479989 15 1 -0.002091060 -0.000906091 0.000068479 16 1 -0.015252393 -0.002623246 -0.003617538 ------------------------------------------------------------------- Cartesian Forces: Max 0.054367747 RMS 0.015938153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009270158 RMS 0.002481716 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.49D-02 DEPred=-1.29D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1321D+00 Trust test= 1.15D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02802807 RMS(Int)= 0.00402458 Iteration 2 RMS(Cart)= 0.00270148 RMS(Int)= 0.00140035 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00140032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140032 Iteration 1 RMS(Cart)= 0.00005654 RMS(Int)= 0.00022937 Iteration 2 RMS(Cart)= 0.00004533 RMS(Int)= 0.00024693 Iteration 3 RMS(Cart)= 0.00003633 RMS(Int)= 0.00028243 Iteration 4 RMS(Cart)= 0.00002913 RMS(Int)= 0.00032030 Iteration 5 RMS(Cart)= 0.00002335 RMS(Int)= 0.00035479 Iteration 6 RMS(Cart)= 0.00001871 RMS(Int)= 0.00038438 Iteration 7 RMS(Cart)= 0.00001500 RMS(Int)= 0.00040907 Iteration 8 RMS(Cart)= 0.00001202 RMS(Int)= 0.00042938 Iteration 9 RMS(Cart)= 0.00000964 RMS(Int)= 0.00044594 Iteration 10 RMS(Cart)= 0.00000773 RMS(Int)= 0.00045938 Iteration 11 RMS(Cart)= 0.00000619 RMS(Int)= 0.00047025 Iteration 12 RMS(Cart)= 0.00000496 RMS(Int)= 0.00047902 Iteration 13 RMS(Cart)= 0.00000398 RMS(Int)= 0.00048608 Iteration 14 RMS(Cart)= 0.00000319 RMS(Int)= 0.00049177 Iteration 15 RMS(Cart)= 0.00000256 RMS(Int)= 0.00049634 Iteration 16 RMS(Cart)= 0.00000205 RMS(Int)= 0.00050001 Iteration 17 RMS(Cart)= 0.00000164 RMS(Int)= 0.00050295 Iteration 18 RMS(Cart)= 0.00000132 RMS(Int)= 0.00050532 Iteration 19 RMS(Cart)= 0.00000106 RMS(Int)= 0.00050722 Iteration 20 RMS(Cart)= 0.00000085 RMS(Int)= 0.00050874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60845 -0.00551 -0.03391 0.00000 -0.03005 2.57840 R2 2.02767 0.00081 0.00801 0.00000 0.00876 2.03642 R3 2.02824 -0.00209 -0.00499 0.00000 -0.00291 2.02533 R4 4.15744 -0.00105 0.00008 0.00000 0.00000 4.15743 R5 5.27708 -0.00456 -0.05312 0.00000 -0.05380 5.22329 R6 4.47941 0.00603 0.11874 0.00000 0.11762 4.59703 R7 4.50409 0.00055 0.04597 0.00000 0.04599 4.55009 R8 2.60386 -0.00374 -0.04023 0.00000 -0.04005 2.56381 R9 2.03304 0.00011 0.00074 0.00000 0.00074 2.03379 R10 4.76374 0.00687 0.18361 0.00000 0.18057 4.94431 R11 5.07637 0.00729 0.14558 0.00000 0.14486 5.22124 R12 4.60655 0.00864 0.25042 0.00000 0.24803 4.85459 R13 5.30687 -0.00458 -0.05615 0.00000 -0.05693 5.24994 R14 5.21560 -0.00070 0.02956 0.00000 0.02770 5.24330 R15 4.94767 -0.00136 -0.00149 0.00000 -0.00294 4.94473 R16 4.48886 0.00186 0.06519 0.00000 0.06136 4.55022 R17 5.13292 -0.00031 0.03953 0.00000 0.03757 5.17049 R18 2.02134 -0.00059 -0.00974 0.00000 -0.00940 2.01194 R19 2.02266 -0.00171 -0.01375 0.00000 -0.01475 2.00791 R20 4.75687 0.00701 0.18462 0.00000 0.18167 4.93854 R21 4.15743 -0.00095 0.00007 0.00000 0.00000 4.15743 R22 4.94978 -0.00159 -0.00718 0.00000 -0.00855 4.94124 R23 4.52248 0.00173 0.06042 0.00000 0.05691 4.57940 R24 4.51970 0.00566 0.11195 0.00000 0.11107 4.63078 R25 4.55751 0.00927 0.26351 0.00000 0.26106 4.81858 R26 4.43685 0.00127 0.05952 0.00000 0.05944 4.49629 R27 2.60276 -0.00390 -0.04243 0.00000 -0.04235 2.56041 R28 2.02113 -0.00070 -0.01016 0.00000 -0.00970 2.01143 R29 2.02321 -0.00149 -0.01266 0.00000 -0.01373 2.00947 R30 2.60702 -0.00529 -0.03391 0.00000 -0.03003 2.57700 R31 2.03313 0.00015 0.00091 0.00000 0.00091 2.03403 R32 2.02877 0.00052 0.00512 0.00000 0.00584 2.03461 R33 2.02744 -0.00183 -0.00420 0.00000 -0.00227 2.02517 A1 2.11643 -0.00150 -0.00699 0.00000 -0.00999 2.10644 A2 2.13058 0.00252 0.03730 0.00000 0.03121 2.16179 A3 1.97268 0.00392 0.07406 0.00000 0.07465 2.04733 A4 2.03525 -0.00129 -0.03179 0.00000 -0.03459 2.00065 A5 2.26132 -0.00080 -0.00575 0.00000 -0.00679 2.25453 A6 1.51994 -0.00030 -0.00140 0.00000 -0.00161 1.51834 A7 1.49160 -0.00026 -0.00347 0.00000 -0.00359 1.48801 A8 1.24327 0.00192 0.03345 0.00000 0.03131 1.27458 A9 1.95781 0.00146 0.02624 0.00000 0.02316 1.98098 A10 0.83979 -0.00081 -0.00971 0.00000 -0.01056 0.82923 A11 0.83829 -0.00048 -0.00490 0.00000 -0.00563 0.83266 A12 0.78859 -0.00103 -0.02273 0.00000 -0.02309 0.76551 A13 2.16628 -0.00191 -0.00817 0.00000 -0.01027 2.15601 A14 2.05866 0.00127 0.00535 0.00000 0.00376 2.06242 A15 1.89706 -0.00470 -0.07575 0.00000 -0.07766 1.81940 A16 2.13661 -0.00495 -0.08330 0.00000 -0.08373 2.05288 A17 2.05779 0.00054 0.00193 0.00000 0.00165 2.05944 A18 1.71769 -0.00113 -0.00142 0.00000 -0.00113 1.71656 A19 1.95540 -0.00184 -0.01601 0.00000 -0.01494 1.94046 A20 1.92089 0.00007 -0.00731 0.00000 -0.00750 1.91340 A21 2.17377 -0.00051 -0.01680 0.00000 -0.01696 2.15681 A22 1.48709 0.00109 0.01512 0.00000 0.01373 1.50083 A23 1.89318 0.00057 0.00599 0.00000 0.00567 1.89884 A24 1.50614 0.00070 0.00500 0.00000 0.00478 1.51092 A25 0.94342 -0.00232 -0.02495 0.00000 -0.02523 0.91819 A26 1.08422 -0.00245 -0.02664 0.00000 -0.02577 1.05845 A27 0.85630 -0.00251 -0.04533 0.00000 -0.04288 0.81342 A28 0.81169 -0.00130 -0.01301 0.00000 -0.01331 0.79838 A29 1.08076 -0.00277 -0.03242 0.00000 -0.03203 1.04873 A30 1.03097 -0.00270 -0.02811 0.00000 -0.02687 1.00410 A31 2.11923 -0.00058 0.00011 0.00000 -0.00096 2.11827 A32 2.11871 0.00026 0.00950 0.00000 0.00824 2.12695 A33 2.17495 -0.00036 -0.01289 0.00000 -0.01315 2.16180 A34 2.04427 0.00011 -0.01155 0.00000 -0.01502 2.02925 A35 2.09224 0.00159 0.03267 0.00000 0.03326 2.12550 A36 1.32976 0.00307 0.05227 0.00000 0.05325 1.38301 A37 1.25419 0.00349 0.05551 0.00000 0.05532 1.30951 A38 1.24585 0.00118 0.02557 0.00000 0.02672 1.27257 A39 1.92952 0.00080 0.02482 0.00000 0.02547 1.95499 A40 0.85962 -0.00179 -0.02291 0.00000 -0.02281 0.83681 A41 0.90565 -0.00188 -0.02630 0.00000 -0.02559 0.88006 A42 0.74059 -0.00049 -0.00980 0.00000 -0.00979 0.73080 A43 0.85965 -0.00181 -0.02270 0.00000 -0.02254 0.83712 A44 0.90827 -0.00194 -0.02645 0.00000 -0.02575 0.88252 A45 2.07077 0.00177 0.03573 0.00000 0.03630 2.10707 A46 0.74274 -0.00052 -0.01063 0.00000 -0.01061 0.73213 A47 2.16112 -0.00024 -0.01083 0.00000 -0.01100 2.15011 A48 1.30201 0.00328 0.05523 0.00000 0.05614 1.35814 A49 1.28628 0.00086 0.02034 0.00000 0.02131 1.30759 A50 1.23953 0.00368 0.05749 0.00000 0.05736 1.29689 A51 1.96960 0.00039 0.01791 0.00000 0.01855 1.98815 A52 2.11985 -0.00052 0.00135 0.00000 0.00017 2.12002 A53 2.11773 0.00024 0.00752 0.00000 0.00632 2.12405 A54 2.04468 0.00008 -0.01073 0.00000 -0.01391 2.03077 A55 0.94832 -0.00239 -0.02547 0.00000 -0.02571 0.92261 A56 1.09111 -0.00292 -0.03358 0.00000 -0.03310 1.05801 A57 1.91158 -0.00481 -0.07792 0.00000 -0.07974 1.83184 A58 1.86359 0.00069 0.00743 0.00000 0.00709 1.87069 A59 0.81928 -0.00142 -0.01407 0.00000 -0.01436 0.80493 A60 0.86020 -0.00258 -0.04575 0.00000 -0.04324 0.81696 A61 2.14832 -0.00042 -0.01565 0.00000 -0.01577 2.13255 A62 1.09673 -0.00261 -0.02816 0.00000 -0.02723 1.06950 A63 1.04824 -0.00290 -0.03014 0.00000 -0.02872 1.01952 A64 2.15305 -0.00512 -0.08553 0.00000 -0.08588 2.06717 A65 1.47298 0.00085 0.00649 0.00000 0.00634 1.47932 A66 1.72087 -0.00114 -0.00122 0.00000 -0.00097 1.71990 A67 1.90964 0.00006 -0.00770 0.00000 -0.00782 1.90182 A68 1.97332 -0.00201 -0.01785 0.00000 -0.01672 1.95660 A69 1.47496 0.00113 0.01507 0.00000 0.01380 1.48876 A70 2.16560 -0.00184 -0.00787 0.00000 -0.00992 2.15568 A71 2.05753 0.00054 0.00141 0.00000 0.00101 2.05854 A72 2.05939 0.00117 0.00514 0.00000 0.00353 2.06292 A73 0.83389 -0.00075 -0.00868 0.00000 -0.00949 0.82439 A74 0.83833 -0.00050 -0.00398 0.00000 -0.00481 0.83352 A75 2.25709 -0.00083 -0.00705 0.00000 -0.00799 2.24910 A76 0.79073 -0.00111 -0.02426 0.00000 -0.02453 0.76621 A77 1.96581 0.00394 0.07473 0.00000 0.07543 2.04124 A78 1.53076 -0.00041 -0.00396 0.00000 -0.00412 1.52664 A79 1.25500 0.00181 0.03219 0.00000 0.03006 1.28506 A80 1.48165 -0.00029 -0.00616 0.00000 -0.00605 1.47560 A81 1.98076 0.00120 0.02221 0.00000 0.01916 1.99992 A82 2.11516 -0.00146 -0.00803 0.00000 -0.01084 2.10432 A83 2.13123 0.00234 0.03452 0.00000 0.02884 2.16006 A84 2.03498 -0.00124 -0.03014 0.00000 -0.03272 2.00226 D1 3.13751 -0.00008 0.00653 0.00000 0.00607 -3.13961 D2 0.02926 0.00378 0.08549 0.00000 0.08572 0.11498 D3 2.19226 0.00146 0.03048 0.00000 0.03220 2.22446 D4 1.85310 0.00222 0.03625 0.00000 0.03769 1.89080 D5 -0.05201 -0.00706 -0.13235 0.00000 -0.13681 -0.18882 D6 3.12292 -0.00320 -0.05339 0.00000 -0.05715 3.06576 D7 -0.99726 -0.00552 -0.10840 0.00000 -0.11068 -1.10794 D8 -1.33642 -0.00476 -0.10263 0.00000 -0.10518 -1.44161 D9 1.37207 -0.00162 -0.03946 0.00000 -0.03935 1.33272 D10 -1.73618 0.00224 0.03949 0.00000 0.04031 -1.69587 D11 0.42682 -0.00008 -0.01552 0.00000 -0.01321 0.41361 D12 0.08766 0.00068 -0.00975 0.00000 -0.00772 0.07994 D13 -2.48490 -0.00113 -0.02312 0.00000 -0.02367 -2.50856 D14 -2.97032 -0.00077 -0.00642 0.00000 -0.00804 -2.97835 D15 -2.01968 -0.00166 -0.04723 0.00000 -0.04598 -2.06567 D16 2.01492 -0.00038 -0.00488 0.00000 -0.00487 2.01005 D17 -3.07755 -0.00017 -0.00787 0.00000 -0.00801 -3.08556 D18 2.72021 0.00019 0.00883 0.00000 0.00762 2.72783 D19 -2.61234 -0.00069 -0.03197 0.00000 -0.03033 -2.64267 D20 1.42227 0.00059 0.01037 0.00000 0.01079 1.43305 D21 -1.99241 -0.00096 -0.03282 0.00000 -0.03283 -2.02525 D22 -2.47783 -0.00060 -0.01612 0.00000 -0.01721 -2.49504 D23 -1.52720 -0.00149 -0.05693 0.00000 -0.05515 -1.58235 D24 2.50741 -0.00021 -0.01459 0.00000 -0.01404 2.49337 D25 -3.13296 0.00088 0.02956 0.00000 0.02956 -3.10339 D26 0.05731 0.00603 0.12690 0.00000 0.12766 0.18497 D27 -1.48025 0.00448 0.09352 0.00000 0.09395 -1.38630 D28 -0.02469 -0.00296 -0.04937 0.00000 -0.04993 -0.07462 D29 -3.11761 0.00219 0.04797 0.00000 0.04817 -3.06944 D30 1.62802 0.00063 0.01459 0.00000 0.01446 1.64248 D31 -2.08555 -0.00252 -0.04037 0.00000 -0.04078 -2.12632 D32 1.10472 0.00263 0.05697 0.00000 0.05732 1.16204 D33 -0.43285 0.00107 0.02359 0.00000 0.02361 -0.40923 D34 -1.70799 -0.00348 -0.05956 0.00000 -0.05880 -1.76680 D35 1.48227 0.00167 0.03778 0.00000 0.03930 1.52157 D36 -0.05529 0.00012 0.00440 0.00000 0.00559 -0.04970 D37 -2.64698 -0.00035 -0.01269 0.00000 -0.01341 -2.66039 D38 -1.67184 0.00057 -0.00578 0.00000 -0.00622 -1.67806 D39 -2.13146 -0.00026 -0.00666 0.00000 -0.00617 -2.13762 D40 1.47387 -0.00039 -0.01102 0.00000 -0.01156 1.46232 D41 2.44901 0.00053 -0.00411 0.00000 -0.00436 2.44465 D42 1.98940 -0.00030 -0.00499 0.00000 -0.00431 1.98509 D43 -3.08607 -0.00032 -0.00516 0.00000 -0.00539 -3.09146 D44 -2.11093 0.00061 0.00176 0.00000 0.00180 -2.10913 D45 -2.57055 -0.00022 0.00087 0.00000 0.00185 -2.56869 D46 2.77027 -0.00087 -0.01415 0.00000 -0.01418 2.75610 D47 -2.53777 0.00006 -0.00723 0.00000 -0.00699 -2.54476 D48 -2.99739 -0.00077 -0.00812 0.00000 -0.00693 -3.00432 D49 2.43727 -0.00007 -0.02222 0.00000 -0.02132 2.41595 D50 -2.37231 -0.00133 -0.01971 0.00000 -0.01815 -2.39047 D51 3.13165 -0.00001 -0.00069 0.00000 -0.00061 3.13104 D52 1.68710 0.00120 -0.00369 0.00000 -0.00427 1.68283 D53 -3.12249 -0.00005 -0.00118 0.00000 -0.00111 -3.12359 D54 2.38148 0.00126 0.01784 0.00000 0.01644 2.39791 D55 -3.14051 0.00007 0.00059 0.00000 0.00044 -3.14007 D56 -1.66691 -0.00118 0.00310 0.00000 0.00361 -1.66330 D57 -2.44613 0.00014 0.02212 0.00000 0.02115 -2.42498 D58 -1.04644 0.00232 0.02483 0.00000 0.02462 -1.02183 D59 2.62206 0.00060 0.03133 0.00000 0.02965 2.65171 D60 1.53063 0.00154 0.05966 0.00000 0.05766 1.58829 D61 2.00085 0.00160 0.04727 0.00000 0.04597 2.04682 D62 -1.40265 -0.00072 -0.01303 0.00000 -0.01345 -1.41610 D63 -2.49408 0.00022 0.01530 0.00000 0.01457 -2.47952 D64 -2.02386 0.00029 0.00290 0.00000 0.00287 -2.02099 D65 3.10382 0.00002 0.00469 0.00000 0.00487 3.10868 D66 2.01238 0.00096 0.03302 0.00000 0.03288 2.04526 D67 2.48261 0.00102 0.02062 0.00000 0.02118 2.50379 D68 -2.69164 -0.00030 -0.01172 0.00000 -0.01041 -2.70205 D69 2.50011 0.00064 0.01660 0.00000 0.01760 2.51771 D70 2.97034 0.00070 0.00421 0.00000 0.00590 2.97624 D71 -2.02376 0.00076 0.02846 0.00000 0.03138 -1.99237 D72 2.56977 0.00015 -0.00259 0.00000 -0.00357 2.56621 D73 2.99563 0.00071 0.00692 0.00000 0.00563 3.00126 D74 2.10564 0.00031 0.00726 0.00000 0.00690 2.11254 D75 -2.01854 0.00035 0.00500 0.00000 0.00431 -2.01423 D76 3.10854 0.00021 0.00320 0.00000 0.00346 3.11200 D77 -2.74879 0.00076 0.01270 0.00000 0.01266 -2.73613 D78 2.64441 0.00037 0.01305 0.00000 0.01392 2.65834 D79 -1.47977 0.00041 0.01079 0.00000 0.01134 -1.46843 D80 2.13499 -0.00072 -0.00483 0.00000 -0.00488 2.13011 D81 2.56084 -0.00017 0.00468 0.00000 0.00431 2.56516 D82 1.67086 -0.00057 0.00502 0.00000 0.00558 1.67644 D83 -2.45332 -0.00053 0.00276 0.00000 0.00299 -2.45033 D84 -2.01032 0.00076 0.02785 0.00000 0.03067 -1.97965 D85 -1.07685 0.00245 0.02762 0.00000 0.02734 -1.04951 D86 0.46922 -0.00128 -0.02672 0.00000 -0.02678 0.44244 D87 0.09868 -0.00032 -0.00821 0.00000 -0.00934 0.08934 D88 1.52174 -0.00472 -0.09690 0.00000 -0.09748 1.42426 D89 -1.57999 -0.00081 -0.01717 0.00000 -0.01708 -1.59706 D90 2.07520 0.00267 0.04243 0.00000 0.04293 2.11813 D91 1.70466 0.00362 0.06095 0.00000 0.06037 1.76503 D92 3.12772 -0.00078 -0.02774 0.00000 -0.02777 3.09995 D93 0.02599 0.00313 0.05199 0.00000 0.05263 0.07863 D94 -1.11396 -0.00246 -0.05271 0.00000 -0.05300 -1.16696 D95 -1.48450 -0.00151 -0.03419 0.00000 -0.03556 -1.52006 D96 -0.06144 -0.00591 -0.12288 0.00000 -0.12370 -0.18514 D97 3.12002 -0.00200 -0.04315 0.00000 -0.04330 3.07672 D98 -0.40365 0.00006 0.01323 0.00000 0.01096 -0.39270 D99 -2.17754 -0.00137 -0.02957 0.00000 -0.03125 -2.20880 D100 1.03111 0.00534 0.10455 0.00000 0.10655 1.13766 D101 -0.05807 -0.00079 0.00616 0.00000 0.00430 -0.05377 D102 -1.83196 -0.00223 -0.03664 0.00000 -0.03791 -1.86987 D103 1.37670 0.00448 0.09748 0.00000 0.09989 1.47659 D104 -1.36964 0.00171 0.03893 0.00000 0.03898 -1.33066 D105 3.13966 0.00027 -0.00387 0.00000 -0.00323 3.13643 D106 0.06513 0.00698 0.13025 0.00000 0.13457 0.19970 D107 1.73205 -0.00222 -0.04088 0.00000 -0.04167 1.69038 D108 -0.04184 -0.00365 -0.08368 0.00000 -0.08388 -0.12572 D109 -3.11637 0.00306 0.05044 0.00000 0.05393 -3.06244 Item Value Threshold Converged? Maximum Force 0.009484 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.163500 0.001800 NO RMS Displacement 0.029687 0.001200 NO Predicted change in Energy=-1.966305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.100367 2.620424 0.694167 2 6 0 2.752128 2.003143 -0.333375 3 1 0 1.998921 2.135781 1.651306 4 1 0 1.808375 3.651572 0.682467 5 6 0 2.915209 2.560155 -1.559669 6 1 0 3.065114 0.982580 -0.196370 7 1 0 3.400110 2.033328 -2.347614 8 1 0 2.687973 3.581114 -1.746743 9 6 0 0.143505 2.148778 -0.193705 10 6 0 0.311112 2.721373 -1.410188 11 1 0 -0.330149 2.669224 0.604886 12 1 0 0.359073 1.121190 -0.025350 13 6 0 0.952888 2.111492 -2.447403 14 1 0 0.016932 3.749989 -1.528373 15 1 0 1.055080 2.609116 -3.396690 16 1 0 1.222496 1.074305 -2.453768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364430 0.000000 3 H 1.077629 2.126939 0.000000 4 H 1.071756 2.154047 1.809026 0.000000 5 C 2.397369 1.356708 3.366012 2.728269 0.000000 6 H 2.099125 1.076234 2.424983 3.078191 2.090406 7 H 3.359530 2.116117 4.238535 3.785990 1.064674 8 H 2.688167 2.119367 3.756396 2.584515 1.062540 9 C 2.200018 2.616416 2.616640 2.407874 3.117280 10 C 2.764044 2.762959 3.544625 2.736106 2.613362 11 H 2.432645 3.290050 2.608472 2.354635 3.902505 12 H 2.407803 2.568937 2.555322 3.000719 3.310376 13 C 3.383073 2.778150 4.230152 3.591628 2.200017 14 H 3.249047 3.458438 4.079743 2.847239 3.133161 15 H 4.222305 3.554023 5.157242 4.277112 2.614789 16 H 3.615334 2.774632 4.310591 4.101405 2.423312 6 7 8 9 10 6 H 0.000000 7 H 2.417466 0.000000 8 H 3.049306 1.806606 0.000000 9 C 3.145764 3.906165 3.307239 0.000000 10 C 3.475814 3.300618 2.549881 1.354913 0.000000 11 H 3.874867 4.799630 3.933288 1.064405 2.115292 12 H 2.714981 3.933549 3.799762 1.063367 2.116757 13 C 3.286805 2.450502 2.379335 2.394921 1.363688 14 H 4.327147 3.881233 2.685268 2.088357 1.076365 15 H 4.114354 2.632728 2.516634 3.361844 2.124212 16 H 2.915391 2.381805 2.988578 2.725179 2.152327 11 12 13 14 15 11 H 0.000000 12 H 1.807936 0.000000 13 C 3.357635 2.683217 0.000000 14 H 2.416466 3.047413 2.098882 0.000000 15 H 4.234983 3.750238 1.076670 2.422798 0.000000 16 H 3.782834 2.577773 1.071674 3.077178 1.809081 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 -1.598619 -0.483649 -0.258993 2 6 0 -1.166472 0.679067 0.309347 3 1 0 -2.315787 -1.109498 0.246249 4 1 0 -1.401674 -0.760798 -1.275390 5 6 0 -0.268155 1.510583 -0.275686 6 1 0 -1.476599 0.898289 1.316343 7 1 0 0.071309 2.392778 0.214242 8 1 0 0.031437 1.389958 -1.287953 9 6 0 0.270044 -1.507624 0.288409 10 6 0 1.157996 -0.679033 -0.312230 11 1 0 -0.084749 -2.386784 -0.195489 12 1 0 -0.007651 -1.384962 1.307521 13 6 0 1.603955 0.481038 0.249020 14 1 0 1.441932 -0.894682 -1.327827 15 1 0 2.314540 1.102209 -0.269086 16 1 0 1.434744 0.751194 1.272186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7215321 3.8258677 2.4434185 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 231.7515812868 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) = -231.595137660 A.U. after 12 cycles Convg = 0.8258D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028725106 -0.005698337 0.000203861 2 6 0.037253641 -0.001009436 0.014461086 3 1 0.001320048 0.000857375 -0.002367863 4 1 0.013052581 0.002934219 -0.000509533 5 6 -0.018172579 -0.003996571 -0.026656297 6 1 -0.000797829 -0.000056952 0.000958816 7 1 0.011942176 0.000271697 -0.001578106 8 1 0.011802728 0.009439661 0.003486767 9 6 0.017872960 0.002928436 0.027416409 10 6 -0.038068260 0.002466255 -0.014935814 11 1 -0.012640069 -0.000351150 0.001534088 12 1 -0.010765221 -0.008493565 -0.002971557 13 6 0.028403896 0.004081335 -0.000325020 14 1 0.000588582 -0.000005580 -0.001156820 15 1 -0.000865169 -0.000699179 0.001714475 16 1 -0.012202380 -0.002668208 0.000725507 ------------------------------------------------------------------- Cartesian Forces: Max 0.038068260 RMS 0.013062442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011875547 RMS 0.002376455 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.585 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.98823. Iteration 1 RMS(Cart)= 0.02776029 RMS(Int)= 0.00380549 Iteration 2 RMS(Cart)= 0.00242217 RMS(Int)= 0.00178607 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00178606 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178606 Iteration 1 RMS(Cart)= 0.00007135 RMS(Int)= 0.00028287 Iteration 2 RMS(Cart)= 0.00005716 RMS(Int)= 0.00030457 Iteration 3 RMS(Cart)= 0.00004579 RMS(Int)= 0.00034839 Iteration 4 RMS(Cart)= 0.00003669 RMS(Int)= 0.00039510 Iteration 5 RMS(Cart)= 0.00002939 RMS(Int)= 0.00043760 Iteration 6 RMS(Cart)= 0.00002354 RMS(Int)= 0.00047404 Iteration 7 RMS(Cart)= 0.00001886 RMS(Int)= 0.00050442 Iteration 8 RMS(Cart)= 0.00001511 RMS(Int)= 0.00052939 Iteration 9 RMS(Cart)= 0.00001210 RMS(Int)= 0.00054974 Iteration 10 RMS(Cart)= 0.00000969 RMS(Int)= 0.00056624 Iteration 11 RMS(Cart)= 0.00000776 RMS(Int)= 0.00057958 Iteration 12 RMS(Cart)= 0.00000622 RMS(Int)= 0.00059033 Iteration 13 RMS(Cart)= 0.00000498 RMS(Int)= 0.00059899 Iteration 14 RMS(Cart)= 0.00000399 RMS(Int)= 0.00060595 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00061154 Iteration 16 RMS(Cart)= 0.00000256 RMS(Int)= 0.00061603 Iteration 17 RMS(Cart)= 0.00000205 RMS(Int)= 0.00061963 Iteration 18 RMS(Cart)= 0.00000164 RMS(Int)= 0.00062252 Iteration 19 RMS(Cart)= 0.00000132 RMS(Int)= 0.00062483 Iteration 20 RMS(Cart)= 0.00000105 RMS(Int)= 0.00062669 Iteration 21 RMS(Cart)= 0.00000084 RMS(Int)= 0.00062818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57840 0.00655 -0.02970 0.00000 -0.02422 2.55418 R2 2.03642 -0.00004 0.00865 0.00000 0.00945 2.04588 R3 2.02533 -0.00087 -0.00288 0.00000 -0.00023 2.02509 R4 4.15743 -0.00348 0.00000 0.00000 0.00000 4.15743 R5 5.22329 0.00274 -0.05316 0.00000 -0.05371 5.16958 R6 4.59703 0.00311 0.11624 0.00000 0.11456 4.71159 R7 4.55009 0.00114 0.04545 0.00000 0.04559 4.59568 R8 2.56381 0.01126 -0.03958 0.00000 -0.03926 2.52455 R9 2.03379 -0.00006 0.00073 0.00000 0.00073 2.03452 R10 4.94431 0.00583 0.17844 0.00000 0.17452 5.11883 R11 5.22124 0.00557 0.14316 0.00000 0.14219 5.36343 R12 4.85459 0.00682 0.24512 0.00000 0.24186 5.09644 R13 5.24994 0.00262 -0.05626 0.00000 -0.05692 5.19302 R14 5.24330 0.00177 0.02737 0.00000 0.02499 5.26829 R15 4.94473 -0.00412 -0.00290 0.00000 -0.00441 4.94032 R16 4.55022 0.00036 0.06064 0.00000 0.05589 4.60612 R17 5.17049 0.00194 0.03713 0.00000 0.03462 5.20511 R18 2.01194 0.00427 -0.00929 0.00000 -0.00873 2.00322 R19 2.00791 0.00273 -0.01458 0.00000 -0.01545 1.99246 R20 4.93854 0.00592 0.17953 0.00000 0.17573 5.11427 R21 4.15743 -0.00352 0.00000 0.00000 0.00000 4.15743 R22 4.94124 -0.00389 -0.00844 0.00000 -0.00986 4.93137 R23 4.57940 0.00012 0.05624 0.00000 0.05185 4.63125 R24 4.63078 0.00273 0.10977 0.00000 0.10838 4.73916 R25 4.81858 0.00712 0.25799 0.00000 0.25463 5.07320 R26 4.49629 0.00153 0.05874 0.00000 0.05869 4.55498 R27 2.56041 0.01188 -0.04185 0.00000 -0.04165 2.51877 R28 2.01143 0.00426 -0.00958 0.00000 -0.00885 2.00259 R29 2.00947 0.00256 -0.01357 0.00000 -0.01458 1.99490 R30 2.57700 0.00708 -0.02967 0.00000 -0.02415 2.55285 R31 2.03403 -0.00004 0.00090 0.00000 0.00090 2.03493 R32 2.03461 0.00045 0.00577 0.00000 0.00654 2.04115 R33 2.02517 -0.00079 -0.00224 0.00000 0.00022 2.02539 A1 2.10644 0.00001 -0.00987 0.00000 -0.01377 2.09267 A2 2.16179 -0.00370 0.03084 0.00000 0.02190 2.18369 A3 2.04733 0.00314 0.07377 0.00000 0.07454 2.12186 A4 2.00065 0.00289 -0.03419 0.00000 -0.03726 1.96339 A5 2.25453 0.00179 -0.00671 0.00000 -0.00785 2.24668 A6 1.51834 -0.00102 -0.00159 0.00000 -0.00168 1.51666 A7 1.48801 -0.00011 -0.00355 0.00000 -0.00357 1.48444 A8 1.27458 0.00291 0.03094 0.00000 0.02839 1.30297 A9 1.98098 0.00301 0.02289 0.00000 0.01887 1.99984 A10 0.82923 0.00282 -0.01043 0.00000 -0.01151 0.81773 A11 0.83266 0.00188 -0.00557 0.00000 -0.00646 0.82620 A12 0.76551 0.00142 -0.02281 0.00000 -0.02317 0.74233 A13 2.15601 0.00051 -0.01015 0.00000 -0.01293 2.14308 A14 2.06242 -0.00055 0.00371 0.00000 0.00151 2.06392 A15 1.81940 -0.00051 -0.07674 0.00000 -0.07912 1.74028 A16 2.05288 -0.00207 -0.08274 0.00000 -0.08334 1.96954 A17 2.05944 -0.00018 0.00163 0.00000 0.00121 2.06066 A18 1.71656 0.00162 -0.00112 0.00000 -0.00084 1.71572 A19 1.94046 0.00068 -0.01477 0.00000 -0.01354 1.92692 A20 1.91340 -0.00034 -0.00741 0.00000 -0.00761 1.90579 A21 2.15681 0.00061 -0.01676 0.00000 -0.01691 2.13990 A22 1.50083 -0.00037 0.01357 0.00000 0.01194 1.51277 A23 1.89884 0.00051 0.00560 0.00000 0.00515 1.90399 A24 1.51092 0.00076 0.00472 0.00000 0.00444 1.51536 A25 0.91819 0.00298 -0.02493 0.00000 -0.02533 0.89286 A26 1.05845 0.00122 -0.02547 0.00000 -0.02450 1.03395 A27 0.81342 0.00114 -0.04238 0.00000 -0.03943 0.77399 A28 0.79838 -0.00020 -0.01316 0.00000 -0.01355 0.78482 A29 1.04873 0.00219 -0.03165 0.00000 -0.03123 1.01750 A30 1.00410 0.00066 -0.02655 0.00000 -0.02512 0.97898 A31 2.11827 0.00045 -0.00095 0.00000 -0.00233 2.11594 A32 2.12695 -0.00262 0.00814 0.00000 0.00656 2.13351 A33 2.16180 -0.00020 -0.01300 0.00000 -0.01335 2.14845 A34 2.02925 0.00171 -0.01484 0.00000 -0.01945 2.00980 A35 2.12550 0.00314 0.03286 0.00000 0.03356 2.15906 A36 1.38301 0.00168 0.05263 0.00000 0.05383 1.43684 A37 1.30951 0.00353 0.05467 0.00000 0.05453 1.36404 A38 1.27257 0.00227 0.02641 0.00000 0.02789 1.30047 A39 1.95499 0.00222 0.02517 0.00000 0.02597 1.98096 A40 0.83681 0.00131 -0.02254 0.00000 -0.02247 0.81434 A41 0.88006 -0.00026 -0.02529 0.00000 -0.02451 0.85555 A42 0.73080 0.00103 -0.00968 0.00000 -0.00970 0.72110 A43 0.83712 0.00115 -0.02227 0.00000 -0.02213 0.81499 A44 0.88252 -0.00042 -0.02544 0.00000 -0.02468 0.85785 A45 2.10707 0.00322 0.03587 0.00000 0.03656 2.14363 A46 0.73213 0.00095 -0.01048 0.00000 -0.01048 0.72165 A47 2.15011 -0.00038 -0.01088 0.00000 -0.01112 2.13899 A48 1.35814 0.00194 0.05547 0.00000 0.05658 1.41472 A49 1.30759 0.00211 0.02106 0.00000 0.02231 1.32990 A50 1.29689 0.00375 0.05669 0.00000 0.05664 1.35354 A51 1.98815 0.00195 0.01833 0.00000 0.01909 2.00724 A52 2.12002 0.00042 0.00017 0.00000 -0.00135 2.11867 A53 2.12405 -0.00259 0.00625 0.00000 0.00474 2.12879 A54 2.03077 0.00173 -0.01375 0.00000 -0.01799 2.01278 A55 0.92261 0.00278 -0.02541 0.00000 -0.02575 0.89686 A56 1.05801 0.00201 -0.03271 0.00000 -0.03219 1.02582 A57 1.83184 -0.00076 -0.07880 0.00000 -0.08108 1.75075 A58 1.87069 0.00067 0.00701 0.00000 0.00655 1.87724 A59 0.80493 -0.00036 -0.01419 0.00000 -0.01455 0.79038 A60 0.81696 0.00103 -0.04273 0.00000 -0.03973 0.77723 A61 2.13255 0.00066 -0.01559 0.00000 -0.01569 2.11686 A62 1.06950 0.00101 -0.02691 0.00000 -0.02587 1.04363 A63 1.01952 0.00044 -0.02838 0.00000 -0.02675 0.99277 A64 2.06717 -0.00231 -0.08487 0.00000 -0.08538 1.98179 A65 1.47932 0.00094 0.00627 0.00000 0.00605 1.48537 A66 1.71990 0.00141 -0.00096 0.00000 -0.00074 1.71916 A67 1.90182 -0.00019 -0.00772 0.00000 -0.00783 1.89399 A68 1.95660 0.00049 -0.01653 0.00000 -0.01523 1.94137 A69 1.48876 -0.00028 0.01364 0.00000 0.01215 1.50092 A70 2.15568 0.00036 -0.00981 0.00000 -0.01258 2.14310 A71 2.05854 -0.00012 0.00100 0.00000 0.00041 2.05895 A72 2.06292 -0.00049 0.00349 0.00000 0.00127 2.06419 A73 0.82439 0.00272 -0.00938 0.00000 -0.01042 0.81397 A74 0.83352 0.00179 -0.00475 0.00000 -0.00576 0.82776 A75 2.24910 0.00163 -0.00789 0.00000 -0.00893 2.24017 A76 0.76621 0.00145 -0.02424 0.00000 -0.02447 0.74174 A77 2.04124 0.00308 0.07454 0.00000 0.07544 2.11667 A78 1.52664 -0.00106 -0.00407 0.00000 -0.00410 1.52254 A79 1.28506 0.00277 0.02970 0.00000 0.02713 1.31219 A80 1.47560 -0.00013 -0.00598 0.00000 -0.00574 1.46986 A81 1.99992 0.00298 0.01894 0.00000 0.01497 2.01489 A82 2.10432 0.00001 -0.01071 0.00000 -0.01436 2.08997 A83 2.16006 -0.00367 0.02850 0.00000 0.02013 2.18019 A84 2.00226 0.00285 -0.03234 0.00000 -0.03520 1.96706 D1 -3.13961 0.00013 0.00599 0.00000 0.00542 -3.13418 D2 0.11498 0.00247 0.08471 0.00000 0.08466 0.19963 D3 2.22446 0.00240 0.03182 0.00000 0.03375 2.25821 D4 1.89080 0.00175 0.03725 0.00000 0.03846 1.92926 D5 -0.18882 -0.00484 -0.13520 0.00000 -0.14019 -0.32901 D6 3.06576 -0.00250 -0.05648 0.00000 -0.06096 3.00481 D7 -1.10794 -0.00257 -0.10937 0.00000 -0.11187 -1.21981 D8 -1.44161 -0.00322 -0.10395 0.00000 -0.10715 -1.54875 D9 1.33272 -0.00082 -0.03888 0.00000 -0.03846 1.29426 D10 -1.69587 0.00152 0.03983 0.00000 0.04077 -1.65510 D11 0.41361 0.00145 -0.01306 0.00000 -0.01014 0.40347 D12 0.07994 0.00080 -0.00763 0.00000 -0.00542 0.07452 D13 -2.50856 -0.00028 -0.02339 0.00000 -0.02408 -2.53264 D14 -2.97835 0.00013 -0.00794 0.00000 -0.00992 -2.98828 D15 -2.06567 -0.00068 -0.04544 0.00000 -0.04409 -2.10976 D16 2.01005 -0.00003 -0.00481 0.00000 -0.00480 2.00525 D17 -3.08556 0.00004 -0.00792 0.00000 -0.00812 -3.09368 D18 2.72783 0.00046 0.00753 0.00000 0.00603 2.73387 D19 -2.64267 -0.00035 -0.02997 0.00000 -0.02813 -2.67080 D20 1.43305 0.00029 0.01066 0.00000 0.01115 1.44421 D21 -2.02525 -0.00040 -0.03245 0.00000 -0.03244 -2.05768 D22 -2.49504 0.00002 -0.01700 0.00000 -0.01828 -2.51332 D23 -1.58235 -0.00079 -0.05450 0.00000 -0.05245 -1.63480 D24 2.49337 -0.00015 -0.01387 0.00000 -0.01316 2.48021 D25 -3.10339 0.00010 0.02921 0.00000 0.02906 -3.07433 D26 0.18497 0.00385 0.12616 0.00000 0.12694 0.31191 D27 -1.38630 0.00265 0.09285 0.00000 0.09316 -1.29314 D28 -0.07462 -0.00226 -0.04934 0.00000 -0.05001 -0.12463 D29 -3.06944 0.00148 0.04760 0.00000 0.04787 -3.02157 D30 1.64248 0.00029 0.01429 0.00000 0.01409 1.65656 D31 -2.12632 -0.00286 -0.04030 0.00000 -0.04074 -2.16706 D32 1.16204 0.00088 0.05665 0.00000 0.05714 1.21918 D33 -0.40923 -0.00031 0.02334 0.00000 0.02336 -0.38587 D34 -1.76680 -0.00213 -0.05811 0.00000 -0.05720 -1.82400 D35 1.52157 0.00162 0.03883 0.00000 0.04068 1.56224 D36 -0.04970 0.00042 0.00552 0.00000 0.00690 -0.04281 D37 -2.66039 -0.00016 -0.01326 0.00000 -0.01422 -2.67461 D38 -1.67806 0.00096 -0.00615 0.00000 -0.00670 -1.68477 D39 -2.13762 -0.00019 -0.00609 0.00000 -0.00552 -2.14314 D40 1.46232 -0.00067 -0.01142 0.00000 -0.01204 1.45028 D41 2.44465 0.00045 -0.00431 0.00000 -0.00452 2.44013 D42 1.98509 -0.00070 -0.00426 0.00000 -0.00334 1.98175 D43 -3.09146 0.00095 -0.00533 0.00000 -0.00558 -3.09704 D44 -2.10913 0.00206 0.00178 0.00000 0.00193 -2.10720 D45 -2.56869 0.00092 0.00183 0.00000 0.00312 -2.56557 D46 2.75610 0.00117 -0.01401 0.00000 -0.01408 2.74202 D47 -2.54476 0.00229 -0.00690 0.00000 -0.00657 -2.55133 D48 -3.00432 0.00114 -0.00685 0.00000 -0.00538 -3.00970 D49 2.41595 -0.00013 -0.02107 0.00000 -0.01989 2.39606 D50 -2.39047 -0.00002 -0.01794 0.00000 -0.01591 -2.40638 D51 3.13104 0.00002 -0.00060 0.00000 -0.00050 3.13054 D52 1.68283 -0.00024 -0.00422 0.00000 -0.00498 1.67785 D53 -3.12359 -0.00012 -0.00109 0.00000 -0.00100 -3.12460 D54 2.39791 -0.00008 0.01624 0.00000 0.01440 2.41232 D55 -3.14007 0.00001 0.00043 0.00000 0.00026 -3.13981 D56 -1.66330 0.00012 0.00357 0.00000 0.00424 -1.65907 D57 -2.42498 0.00016 0.02090 0.00000 0.01965 -2.40534 D58 -1.02183 0.00309 0.02433 0.00000 0.02431 -0.99752 D59 2.65171 0.00048 0.02930 0.00000 0.02742 2.67913 D60 1.58829 0.00078 0.05698 0.00000 0.05465 1.64294 D61 2.04682 0.00079 0.04543 0.00000 0.04400 2.09082 D62 -1.41610 -0.00021 -0.01329 0.00000 -0.01377 -1.42987 D63 -2.47952 0.00009 0.01439 0.00000 0.01346 -2.46606 D64 -2.02099 0.00010 0.00284 0.00000 0.00281 -2.01817 D65 3.10868 0.00000 0.00481 0.00000 0.00506 3.11375 D66 2.04526 0.00030 0.03249 0.00000 0.03230 2.07756 D67 2.50379 0.00031 0.02093 0.00000 0.02165 2.52544 D68 -2.70205 -0.00052 -0.01029 0.00000 -0.00866 -2.71072 D69 2.51771 -0.00022 0.01739 0.00000 0.01857 2.53628 D70 2.97624 -0.00021 0.00583 0.00000 0.00792 2.98416 D71 -1.99237 -0.00227 0.03101 0.00000 0.03449 -1.95788 D72 2.56621 -0.00092 -0.00352 0.00000 -0.00482 2.56139 D73 3.00126 -0.00109 0.00557 0.00000 0.00397 3.00522 D74 2.11254 0.00024 0.00682 0.00000 0.00640 2.11894 D75 -2.01423 0.00076 0.00426 0.00000 0.00333 -2.01090 D76 3.11200 -0.00102 0.00342 0.00000 0.00371 3.11572 D77 -2.73613 -0.00119 0.01251 0.00000 0.01250 -2.72363 D78 2.65834 0.00014 0.01376 0.00000 0.01493 2.67327 D79 -1.46843 0.00066 0.01121 0.00000 0.01186 -1.45657 D80 2.13011 -0.00208 -0.00483 0.00000 -0.00501 2.12510 D81 2.56516 -0.00225 0.00426 0.00000 0.00378 2.56894 D82 1.67644 -0.00092 0.00551 0.00000 0.00621 1.68265 D83 -2.45033 -0.00041 0.00296 0.00000 0.00314 -2.44719 D84 -1.97965 -0.00229 0.03031 0.00000 0.03367 -1.94598 D85 -1.04951 0.00326 0.02701 0.00000 0.02692 -1.02260 D86 0.44244 0.00026 -0.02647 0.00000 -0.02652 0.41591 D87 0.08934 -0.00053 -0.00923 0.00000 -0.01053 0.07881 D88 1.42426 -0.00286 -0.09633 0.00000 -0.09682 1.32745 D89 -1.59706 -0.00041 -0.01687 0.00000 -0.01672 -1.61378 D90 2.11813 0.00298 0.04242 0.00000 0.04298 2.16111 D91 1.76503 0.00219 0.05966 0.00000 0.05898 1.82401 D92 3.09995 -0.00015 -0.02744 0.00000 -0.02731 3.07264 D93 0.07863 0.00231 0.05201 0.00000 0.05279 0.13141 D94 -1.16696 -0.00061 -0.05238 0.00000 -0.05278 -1.21974 D95 -1.52006 -0.00140 -0.03514 0.00000 -0.03678 -1.55684 D96 -0.18514 -0.00373 -0.12224 0.00000 -0.12307 -0.30821 D97 3.07672 -0.00128 -0.04279 0.00000 -0.04297 3.03375 D98 -0.39270 -0.00143 0.01083 0.00000 0.00793 -0.38477 D99 -2.20880 -0.00229 -0.03089 0.00000 -0.03278 -2.24157 D100 1.13766 0.00239 0.10530 0.00000 0.10750 1.24516 D101 -0.05377 -0.00087 0.00425 0.00000 0.00222 -0.05155 D102 -1.86987 -0.00173 -0.03746 0.00000 -0.03849 -1.90836 D103 1.47659 0.00295 0.09872 0.00000 0.10178 1.57838 D104 -1.33066 0.00099 0.03852 0.00000 0.03829 -1.29237 D105 3.13643 0.00014 -0.00319 0.00000 -0.00241 3.13402 D106 0.19970 0.00482 0.13299 0.00000 0.13786 0.33756 D107 1.69038 -0.00144 -0.04118 0.00000 -0.04209 1.64829 D108 -0.12572 -0.00230 -0.08289 0.00000 -0.08280 -0.20852 D109 -3.06244 0.00238 0.05329 0.00000 0.05748 -3.00497 Item Value Threshold Converged? Maximum Force 0.010936 0.000450 NO RMS Force 0.002269 0.000300 NO Maximum Displacement 0.159865 0.001800 NO RMS Displacement 0.029194 0.001200 NO Predicted change in Energy=-6.719741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092898 2.609125 0.632616 2 6 0 2.804347 2.014892 -0.351042 3 1 0 2.007732 2.132124 1.600762 4 1 0 1.831314 3.647899 0.662930 5 6 0 2.953991 2.555497 -1.563506 6 1 0 3.114764 0.993697 -0.209915 7 1 0 3.466301 2.040517 -2.335552 8 1 0 2.772570 3.577238 -1.750100 9 6 0 0.103957 2.155068 -0.190806 10 6 0 0.257366 2.709099 -1.393331 11 1 0 -0.399430 2.663405 0.590992 12 1 0 0.278829 1.127729 -0.022280 13 6 0 0.960231 2.120708 -2.385669 14 1 0 -0.035012 3.738167 -1.516289 15 1 0 1.047226 2.610859 -3.344246 16 1 0 1.202050 1.077540 -2.430986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351612 0.000000 3 H 1.082631 2.111368 0.000000 4 H 1.071633 2.154447 1.791152 0.000000 5 C 2.359515 1.335933 3.329751 2.722272 0.000000 6 H 2.088943 1.076622 2.408338 3.074719 2.072987 7 H 3.319575 2.092157 4.198855 3.774619 1.060056 8 H 2.660176 2.097451 3.728486 2.591075 1.054365 9 C 2.200017 2.708769 2.614307 2.437452 3.188627 10 C 2.735623 2.838204 3.515861 2.754427 2.706353 11 H 2.493266 3.401791 2.663892 2.439390 3.987348 12 H 2.431927 2.696921 2.575302 3.038253 3.401528 13 C 3.260602 2.748030 4.121774 3.519240 2.200016 14 H 3.228084 3.519863 4.058101 2.870595 3.214822 15 H 4.112039 3.521636 5.060124 4.212802 2.609569 16 H 3.539071 2.787858 4.244557 4.071245 2.450750 6 7 8 9 10 6 H 0.000000 7 H 2.395359 0.000000 8 H 3.027202 1.784805 0.000000 9 C 3.227090 3.989788 3.402272 0.000000 10 C 3.536638 3.410579 2.684623 1.332873 0.000000 11 H 3.972271 4.888407 4.046898 1.059724 2.090696 12 H 2.845294 4.042819 3.899256 1.055655 2.093078 13 C 3.262832 2.507853 2.410394 2.356227 1.350910 14 H 4.377193 3.976480 2.821893 2.069401 1.076840 15 H 4.088270 2.682289 2.540078 3.322903 2.107035 16 H 2.932348 2.462370 3.029625 2.717587 2.152009 11 12 13 14 15 11 H 0.000000 12 H 1.787299 0.000000 13 C 3.317184 2.652532 0.000000 14 H 2.393439 3.024062 2.088661 0.000000 15 H 4.193050 3.718275 1.080132 2.404888 0.000000 16 H 3.769889 2.580063 1.071788 3.073423 1.791391 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 -1.264051 -0.995808 -0.253706 2 6 0 -1.370543 0.233565 0.297799 3 1 0 -1.714001 -1.848829 0.238219 4 1 0 -1.026566 -1.192575 -1.280000 5 6 0 -0.845298 1.326231 -0.263375 6 1 0 -1.739038 0.309444 1.306545 7 1 0 -0.891123 2.268564 0.219975 8 1 0 -0.562646 1.356630 -1.278693 9 6 0 0.846530 -1.322540 0.274281 10 6 0 1.363755 -0.236798 -0.300345 11 1 0 0.879448 -2.268280 -0.202694 12 1 0 0.578767 -1.340813 1.295249 13 6 0 1.269294 0.995273 0.245582 14 1 0 1.707603 -0.318943 -1.317500 15 1 0 1.713057 1.840679 -0.259442 16 1 0 1.056368 1.194594 1.276922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7378081 3.8072370 2.4288424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1025466489 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) = -231.601822241 A.U. after 13 cycles Convg = 0.7885D-08 -V/T = 1.9997 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 -0.031342095 0.000584188 0.028912977 2 6 0.023341293 -0.018263405 0.022461369 3 1 -0.000003985 0.000786477 -0.005060162 4 1 0.009958491 0.002653196 -0.005023105 5 6 -0.014832457 0.003600100 -0.046354167 6 1 -0.000286691 0.000270975 0.001562404 7 1 0.010834977 -0.003185179 -0.005790532 8 1 0.005638393 0.015521006 0.002032221 9 6 0.014252044 -0.006305689 0.048490243 10 6 -0.023643558 0.020958572 -0.023756073 11 1 -0.011333828 0.003010751 0.005868461 12 1 -0.005229306 -0.014337420 -0.001556374 13 6 0.031521797 -0.002086078 -0.028139672 14 1 -0.000019679 -0.000374039 -0.001917018 15 1 0.000424888 -0.000443266 0.003331861 16 1 -0.009280285 -0.002390189 0.004937567 ------------------------------------------------------------------- Cartesian Forces: Max 0.048490243 RMS 0.016244724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029869840 RMS 0.004682423 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01438 0.01845 0.01928 0.02509 0.02919 Eigenvalues --- 0.03391 0.03850 0.03949 0.04087 0.04264 Eigenvalues --- 0.04553 0.04717 0.04771 0.05316 0.05368 Eigenvalues --- 0.05568 0.05915 0.06371 0.06377 0.06469 Eigenvalues --- 0.07066 0.08368 0.09132 0.09529 0.09855 Eigenvalues --- 0.10776 0.26104 0.26240 0.26705 0.26795 Eigenvalues --- 0.27655 0.28474 0.29567 0.30046 0.31962 Eigenvalues --- 0.32477 0.32853 0.36525 0.36526 0.39548 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.50018523D-02 EMin= 1.43849526D-02 Quartic linear search produced a step of 0.02100. Iteration 1 RMS(Cart)= 0.01651060 RMS(Int)= 0.00045472 Iteration 2 RMS(Cart)= 0.00018198 RMS(Int)= 0.00028202 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00028202 Iteration 1 RMS(Cart)= 0.00001204 RMS(Int)= 0.00004712 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00005078 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00005813 Iteration 4 RMS(Cart)= 0.00000611 RMS(Int)= 0.00006591 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.00007295 Iteration 6 RMS(Cart)= 0.00000389 RMS(Int)= 0.00007895 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00008394 Iteration 8 RMS(Cart)= 0.00000247 RMS(Int)= 0.00008802 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00009132 Iteration 10 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009400 Iteration 11 RMS(Cart)= 0.00000126 RMS(Int)= 0.00009615 Iteration 12 RMS(Cart)= 0.00000100 RMS(Int)= 0.00009787 Iteration 13 RMS(Cart)= 0.00000080 RMS(Int)= 0.00009925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55418 0.01805 -0.00051 0.03768 0.03707 2.59125 R2 2.04588 -0.00050 0.00020 -0.00876 -0.00842 2.03746 R3 2.02509 -0.00038 0.00000 -0.00149 -0.00142 2.02367 R4 4.15743 -0.00645 0.00000 0.00000 -0.00006 4.15737 R5 5.16958 0.00975 -0.00113 0.04761 0.04619 5.21577 R6 4.71159 0.00051 0.00241 0.05633 0.05895 4.77054 R7 4.59568 0.00146 0.00096 0.04161 0.04264 4.63832 R8 2.52455 0.02825 -0.00082 0.06800 0.06689 2.59144 R9 2.03452 -0.00013 0.00002 -0.00018 -0.00016 2.03436 R10 5.11883 0.00566 0.00366 0.08135 0.08527 5.20410 R11 5.36343 0.00457 0.00299 0.08896 0.09217 5.45560 R12 5.09644 0.00597 0.00508 0.11509 0.12067 5.21711 R13 5.19302 0.00947 -0.00120 0.04621 0.04473 5.23775 R14 5.26829 0.00522 0.00052 0.04879 0.05007 5.31835 R15 4.94032 -0.00730 -0.00009 -0.01587 -0.01615 4.92417 R16 4.60612 -0.00051 0.00117 0.03168 0.03376 4.63988 R17 5.20511 0.00524 0.00073 0.05256 0.05409 5.25920 R18 2.00322 0.00928 -0.00018 0.01978 0.01960 2.02281 R19 1.99246 0.00773 -0.00032 0.02183 0.02144 2.01390 R20 5.11427 0.00569 0.00369 0.08118 0.08509 5.19935 R21 4.15743 -0.00658 0.00000 0.00000 -0.00006 4.15737 R22 4.93137 -0.00661 -0.00021 -0.01462 -0.01503 4.91634 R23 4.63125 -0.00088 0.00109 0.02848 0.03044 4.66169 R24 4.73916 0.00010 0.00228 0.05272 0.05522 4.79437 R25 5.07320 0.00601 0.00535 0.11796 0.12383 5.19704 R26 4.55498 0.00159 0.00123 0.04754 0.04891 4.60389 R27 2.51877 0.02987 -0.00087 0.07213 0.07100 2.58976 R28 2.00259 0.00929 -0.00019 0.01992 0.01974 2.02232 R29 1.99490 0.00718 -0.00031 0.02008 0.01968 2.01458 R30 2.55285 0.01888 -0.00051 0.03951 0.03893 2.59178 R31 2.03493 -0.00013 0.00002 -0.00014 -0.00012 2.03481 R32 2.04115 0.00069 0.00014 -0.00570 -0.00541 2.03574 R33 2.02539 -0.00044 0.00000 -0.00170 -0.00163 2.02376 A1 2.09267 0.00148 -0.00029 0.00563 0.00512 2.09780 A2 2.18369 -0.00931 0.00046 -0.03613 -0.03644 2.14725 A3 2.12186 0.00237 0.00156 0.02694 0.02841 2.15027 A4 1.96339 0.00689 -0.00078 0.01673 0.01559 1.97899 A5 2.24668 0.00489 -0.00016 0.00399 0.00361 2.25028 A6 1.51666 -0.00182 -0.00004 -0.00689 -0.00696 1.50969 A7 1.48444 -0.00013 -0.00007 -0.00307 -0.00308 1.48135 A8 1.30297 0.00435 0.00060 0.02613 0.02732 1.33029 A9 1.99984 0.00563 0.00040 0.02098 0.02167 2.02151 A10 0.81773 0.00702 -0.00024 0.00954 0.00911 0.82683 A11 0.82620 0.00486 -0.00014 0.00675 0.00634 0.83254 A12 0.74233 0.00393 -0.00049 0.00026 -0.00043 0.74190 A13 2.14308 0.00315 -0.00027 0.00620 0.00540 2.14849 A14 2.06392 -0.00228 0.00003 -0.00968 -0.00971 2.05421 A15 1.74028 0.00415 -0.00166 -0.01400 -0.01572 1.72456 A16 1.96954 0.00105 -0.00175 -0.02983 -0.03170 1.93784 A17 2.06066 -0.00095 0.00003 -0.00220 -0.00219 2.05847 A18 1.71572 0.00445 -0.00002 0.00311 0.00301 1.71873 A19 1.92692 0.00318 -0.00028 -0.00571 -0.00612 1.92081 A20 1.90579 -0.00077 -0.00016 -0.00412 -0.00428 1.90151 A21 2.13990 0.00180 -0.00036 -0.00262 -0.00308 2.13683 A22 1.51277 -0.00178 0.00025 -0.00065 -0.00032 1.51244 A23 1.90399 0.00065 0.00011 0.00444 0.00453 1.90851 A24 1.51536 0.00107 0.00009 0.00768 0.00789 1.52325 A25 0.89286 0.00850 -0.00053 0.01081 0.00995 0.90281 A26 1.03395 0.00486 -0.00051 -0.00385 -0.00466 1.02929 A27 0.77399 0.00478 -0.00083 -0.00192 -0.00296 0.77102 A28 0.78482 0.00075 -0.00028 -0.01142 -0.01196 0.77286 A29 1.01750 0.00733 -0.00066 0.00578 0.00475 1.02225 A30 0.97898 0.00401 -0.00053 -0.00622 -0.00703 0.97195 A31 2.11594 0.00175 -0.00005 0.00123 0.00093 2.11688 A32 2.13351 -0.00570 0.00014 -0.01601 -0.01633 2.11718 A33 2.14845 -0.00027 -0.00028 0.00285 0.00242 2.15087 A34 2.00980 0.00346 -0.00041 0.00372 0.00260 2.01240 A35 2.15906 0.00445 0.00070 0.02241 0.02292 2.18197 A36 1.43684 0.00030 0.00113 0.02044 0.02165 1.45849 A37 1.36404 0.00360 0.00115 0.03394 0.03517 1.39921 A38 1.30047 0.00321 0.00059 0.02349 0.02416 1.32463 A39 1.98096 0.00357 0.00055 0.02099 0.02122 2.00217 A40 0.81434 0.00413 -0.00047 0.00167 0.00094 0.81527 A41 0.85555 0.00108 -0.00051 -0.01206 -0.01292 0.84263 A42 0.72110 0.00244 -0.00020 0.00237 0.00199 0.72309 A43 0.81499 0.00381 -0.00046 0.00071 -0.00003 0.81495 A44 0.85785 0.00085 -0.00052 -0.01285 -0.01372 0.84413 A45 2.14363 0.00447 0.00077 0.02394 0.02449 2.16811 A46 0.72165 0.00234 -0.00022 0.00201 0.00159 0.72324 A47 2.13899 -0.00077 -0.00023 0.00192 0.00151 2.14050 A48 1.41472 0.00064 0.00119 0.02313 0.02440 1.43912 A49 1.32990 0.00325 0.00047 0.02038 0.02093 1.35083 A50 1.35354 0.00385 0.00119 0.03576 0.03703 1.39057 A51 2.00724 0.00343 0.00040 0.01755 0.01762 2.02486 A52 2.11867 0.00168 -0.00003 0.00129 0.00101 2.11968 A53 2.12879 -0.00565 0.00010 -0.01488 -0.01517 2.11362 A54 2.01278 0.00355 -0.00038 0.00308 0.00200 2.01478 A55 0.89686 0.00814 -0.00054 0.00966 0.00880 0.90566 A56 1.02582 0.00709 -0.00068 0.00420 0.00314 1.02896 A57 1.75075 0.00376 -0.00170 -0.01534 -0.01707 1.73369 A58 1.87724 0.00085 0.00014 0.00608 0.00617 1.88341 A59 0.79038 0.00056 -0.00031 -0.01233 -0.01289 0.77748 A60 0.77723 0.00458 -0.00083 -0.00283 -0.00389 0.77333 A61 2.11686 0.00179 -0.00033 -0.00183 -0.00228 2.11459 A62 1.04363 0.00457 -0.00054 -0.00535 -0.00619 1.03744 A63 0.99277 0.00373 -0.00056 -0.00856 -0.00940 0.98337 A64 1.98179 0.00074 -0.00179 -0.03130 -0.03317 1.94862 A65 1.48537 0.00128 0.00013 0.00944 0.00966 1.49503 A66 1.71916 0.00401 -0.00002 0.00206 0.00198 1.72114 A67 1.89399 -0.00045 -0.00016 -0.00328 -0.00348 1.89051 A68 1.94137 0.00291 -0.00032 -0.00749 -0.00792 1.93344 A69 1.50092 -0.00164 0.00026 -0.00043 -0.00009 1.50082 A70 2.14310 0.00276 -0.00026 0.00568 0.00489 2.14800 A71 2.05895 -0.00081 0.00001 -0.00172 -0.00173 2.05722 A72 2.06419 -0.00204 0.00003 -0.00986 -0.00989 2.05430 A73 0.81397 0.00673 -0.00022 0.00904 0.00863 0.82260 A74 0.82776 0.00466 -0.00012 0.00583 0.00540 0.83317 A75 2.24017 0.00457 -0.00019 0.00285 0.00244 2.24262 A76 0.74174 0.00405 -0.00051 0.00059 -0.00012 0.74161 A77 2.11667 0.00222 0.00158 0.02654 0.02801 2.14468 A78 1.52254 -0.00178 -0.00009 -0.00784 -0.00797 1.51457 A79 1.31219 0.00417 0.00057 0.02457 0.02572 1.33790 A80 1.46986 -0.00016 -0.00012 -0.00269 -0.00271 1.46715 A81 2.01489 0.00579 0.00031 0.01978 0.02033 2.03523 A82 2.08997 0.00144 -0.00030 0.00623 0.00575 2.09571 A83 2.18019 -0.00907 0.00042 -0.03569 -0.03595 2.14424 A84 1.96706 0.00673 -0.00074 0.01620 0.01514 1.98220 D1 -3.13418 0.00041 0.00011 -0.01175 -0.01161 3.13739 D2 0.19963 0.00103 0.00178 0.02340 0.02498 0.22462 D3 2.25821 0.00364 0.00071 0.01445 0.01525 2.27346 D4 1.92926 0.00184 0.00081 0.00976 0.01098 1.94024 D5 -0.32901 -0.00176 -0.00294 -0.06005 -0.06210 -0.39112 D6 3.00481 -0.00114 -0.00128 -0.02490 -0.02551 2.97930 D7 -1.21981 0.00147 -0.00235 -0.03385 -0.03523 -1.25504 D8 -1.54875 -0.00033 -0.00225 -0.03854 -0.03951 -1.58826 D9 1.29426 -0.00006 -0.00081 -0.02757 -0.02856 1.26570 D10 -1.65510 0.00055 0.00086 0.00757 0.00803 -1.64707 D11 0.40347 0.00316 -0.00021 -0.00137 -0.00169 0.40177 D12 0.07452 0.00136 -0.00011 -0.00607 -0.00597 0.06855 D13 -2.53264 0.00054 -0.00051 -0.01049 -0.01100 -2.54364 D14 -2.98828 0.00116 -0.00021 -0.00622 -0.00654 -2.99481 D15 -2.10976 0.00024 -0.00093 -0.01972 -0.02068 -2.13044 D16 2.00525 0.00028 -0.00010 -0.00341 -0.00356 2.00169 D17 -3.09368 0.00032 -0.00017 -0.00427 -0.00442 -3.09810 D18 2.73387 0.00094 0.00013 -0.00001 0.00004 2.73391 D19 -2.67080 0.00002 -0.00059 -0.01350 -0.01411 -2.68491 D20 1.44421 0.00007 0.00023 0.00281 0.00302 1.44723 D21 -2.05768 -0.00019 -0.00068 -0.01248 -0.01310 -2.07078 D22 -2.51332 0.00043 -0.00038 -0.00821 -0.00864 -2.52195 D23 -1.63480 -0.00049 -0.00110 -0.02171 -0.02278 -1.65758 D24 2.48021 -0.00044 -0.00028 -0.00540 -0.00566 2.47455 D25 -3.07433 -0.00061 0.00061 0.00629 0.00698 -3.06736 D26 0.31191 0.00135 0.00267 0.06139 0.06371 0.37562 D27 -1.29314 0.00100 0.00196 0.03836 0.04043 -1.25271 D28 -0.12463 -0.00137 -0.00105 -0.02957 -0.03049 -0.15511 D29 -3.02157 0.00060 0.00101 0.02553 0.02625 -2.99532 D30 1.65656 0.00024 0.00030 0.00249 0.00297 1.65953 D31 -2.16706 -0.00301 -0.00086 -0.02571 -0.02637 -2.19343 D32 1.21918 -0.00105 0.00120 0.02939 0.03037 1.24955 D33 -0.38587 -0.00140 0.00049 0.00635 0.00708 -0.37879 D34 -1.82400 -0.00064 -0.00120 -0.02446 -0.02557 -1.84957 D35 1.56224 0.00132 0.00085 0.03064 0.03117 1.59341 D36 -0.04281 0.00097 0.00014 0.00761 0.00788 -0.03492 D37 -2.67461 -0.00004 -0.00030 -0.00971 -0.01011 -2.68472 D38 -1.68477 0.00126 -0.00014 0.00008 -0.00019 -1.68496 D39 -2.14314 -0.00024 -0.00012 -0.00474 -0.00479 -2.14793 D40 1.45028 -0.00094 -0.00025 -0.00713 -0.00744 1.44285 D41 2.44013 0.00036 -0.00009 0.00265 0.00248 2.44261 D42 1.98175 -0.00114 -0.00007 -0.00217 -0.00212 1.97963 D43 -3.09704 0.00235 -0.00012 0.00414 0.00376 -3.09328 D44 -2.10720 0.00365 0.00004 0.01393 0.01368 -2.09352 D45 -2.56557 0.00215 0.00007 0.00911 0.00908 -2.55650 D46 2.74202 0.00358 -0.00030 0.00361 0.00327 2.74528 D47 -2.55133 0.00488 -0.00014 0.01340 0.01319 -2.53814 D48 -3.00970 0.00337 -0.00011 0.00858 0.00859 -3.00111 D49 2.39606 -0.00033 -0.00042 -0.00145 -0.00186 2.39420 D50 -2.40638 0.00131 -0.00033 -0.00186 -0.00221 -2.40859 D51 3.13054 0.00006 -0.00001 0.00090 0.00089 3.13143 D52 1.67785 -0.00186 -0.00010 -0.00166 -0.00173 1.67612 D53 -3.12460 -0.00023 -0.00002 -0.00207 -0.00207 -3.12667 D54 2.41232 -0.00147 0.00030 0.00069 0.00103 2.41334 D55 -3.13981 -0.00006 0.00001 0.00010 0.00011 -3.13970 D56 -1.65907 0.00157 0.00009 -0.00031 -0.00024 -1.65930 D57 -2.40534 0.00033 0.00041 0.00245 0.00286 -2.40248 D58 -0.99752 0.00427 0.00051 0.01548 0.01613 -0.98139 D59 2.67913 0.00038 0.00058 0.01428 0.01485 2.69398 D60 1.64294 0.00044 0.00115 0.02123 0.02234 1.66528 D61 2.09082 0.00005 0.00092 0.02160 0.02254 2.11336 D62 -1.42987 0.00028 -0.00029 -0.00238 -0.00265 -1.43252 D63 -2.46606 0.00034 0.00028 0.00457 0.00484 -2.46122 D64 -2.01817 -0.00005 0.00006 0.00493 0.00504 -2.01313 D65 3.11375 -0.00004 0.00011 0.00403 0.00410 3.11785 D66 2.07756 0.00002 0.00068 0.01098 0.01159 2.08915 D67 2.52544 -0.00037 0.00045 0.01135 0.01179 2.53723 D68 -2.71072 -0.00092 -0.00018 -0.00138 -0.00146 -2.71217 D69 2.53628 -0.00086 0.00039 0.00558 0.00603 2.54231 D70 2.98416 -0.00125 0.00017 0.00594 0.00623 2.99040 D71 -1.95788 -0.00491 0.00072 -0.01655 -0.01548 -1.97336 D72 2.56139 -0.00207 -0.00010 -0.00899 -0.00900 2.55239 D73 3.00522 -0.00318 0.00008 -0.00793 -0.00799 2.99724 D74 2.11894 0.00030 0.00013 0.00581 0.00588 2.12482 D75 -2.01090 0.00121 0.00007 0.00358 0.00353 -2.00737 D76 3.11572 -0.00240 0.00008 -0.00506 -0.00473 3.11099 D77 -2.72363 -0.00351 0.00026 -0.00401 -0.00371 -2.72735 D78 2.67327 -0.00003 0.00031 0.00974 0.01015 2.68342 D79 -1.45657 0.00088 0.00025 0.00751 0.00781 -1.44877 D80 2.12510 -0.00357 -0.00011 -0.01451 -0.01433 2.11077 D81 2.56894 -0.00468 0.00008 -0.01345 -0.01332 2.55562 D82 1.68265 -0.00120 0.00013 0.00029 0.00054 1.68320 D83 -2.44719 -0.00029 0.00007 -0.00194 -0.00180 -2.44899 D84 -1.94598 -0.00496 0.00071 -0.01694 -0.01591 -1.96189 D85 -1.02260 0.00447 0.00057 0.01826 0.01892 -1.00367 D86 0.41591 0.00147 -0.00056 -0.00773 -0.00855 0.40737 D87 0.07881 -0.00099 -0.00022 -0.01006 -0.01040 0.06841 D88 1.32745 -0.00115 -0.00203 -0.04008 -0.04220 1.28525 D89 -1.61378 -0.00031 -0.00035 -0.00439 -0.00492 -1.61869 D90 2.16111 0.00307 0.00090 0.02690 0.02758 2.18868 D91 1.82401 0.00060 0.00124 0.02456 0.02572 1.84973 D92 3.07264 0.00044 -0.00057 -0.00545 -0.00607 3.06657 D93 0.13141 0.00128 0.00111 0.03023 0.03121 0.16262 D94 -1.21974 0.00141 -0.00111 -0.02663 -0.02759 -1.24733 D95 -1.55684 -0.00105 -0.00077 -0.02897 -0.02945 -1.58629 D96 -0.30821 -0.00121 -0.00258 -0.05898 -0.06124 -0.36945 D97 3.03375 -0.00037 -0.00090 -0.02330 -0.02396 3.00979 D98 -0.38477 -0.00310 0.00017 0.00070 0.00096 -0.38380 D99 -2.24157 -0.00348 -0.00069 -0.01383 -0.01462 -2.25619 D100 1.24516 -0.00160 0.00226 0.03097 0.03231 1.27747 D101 -0.05155 -0.00140 0.00005 0.00494 0.00479 -0.04676 D102 -1.90836 -0.00179 -0.00081 -0.00959 -0.01079 -1.91915 D103 1.57838 0.00010 0.00214 0.03521 0.03614 1.61451 D104 -1.29237 0.00029 0.00080 0.02782 0.02876 -1.26360 D105 3.13402 -0.00009 -0.00005 0.01329 0.01318 -3.13599 D106 0.33756 0.00179 0.00289 0.05808 0.06011 0.39767 D107 1.64829 -0.00042 -0.00088 -0.00708 -0.00757 1.64071 D108 -0.20852 -0.00080 -0.00174 -0.02161 -0.02316 -0.23168 D109 -3.00497 0.00108 0.00121 0.02319 0.02377 -2.98120 Item Value Threshold Converged? Maximum Force 0.028167 0.000450 NO RMS Force 0.004496 0.000300 NO Maximum Displacement 0.079444 0.001800 NO RMS Displacement 0.016499 0.001200 NO Predicted change in Energy=-8.608622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082174 2.600628 0.645374 2 6 0 2.827901 2.013904 -0.344533 3 1 0 1.996606 2.129420 1.611349 4 1 0 1.851890 3.646345 0.660623 5 6 0 2.973200 2.557985 -1.594896 6 1 0 3.137103 0.992961 -0.199618 7 1 0 3.506509 2.042714 -2.366836 8 1 0 2.810245 3.596640 -1.769191 9 6 0 0.083818 2.152250 -0.158031 10 6 0 0.232936 2.710643 -1.400640 11 1 0 -0.441470 2.660985 0.623325 12 1 0 0.242164 1.109903 -0.000094 13 6 0 0.971087 2.128282 -2.399154 14 1 0 -0.058629 3.739275 -1.528534 15 1 0 1.060227 2.612617 -3.357268 16 1 0 1.183372 1.079012 -2.428298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371230 0.000000 3 H 1.078177 2.128349 0.000000 4 H 1.070881 2.151232 1.796075 0.000000 5 C 2.411339 1.371329 3.378966 2.743944 0.000000 6 H 2.100353 1.076536 2.423195 3.071194 2.103084 7 H 3.378374 2.133318 4.255970 3.804590 1.070427 8 H 2.711503 2.129557 3.773962 2.612453 1.065710 9 C 2.199984 2.753891 2.605759 2.455319 3.252342 10 C 2.760066 2.886980 3.538422 2.783048 2.751379 11 H 2.524462 3.470483 2.683834 2.496362 4.073215 12 H 2.454491 2.760778 2.591183 3.075923 3.478346 13 C 3.275176 2.771698 4.139544 3.527402 2.199984 14 H 3.256598 3.565223 4.083440 2.907082 3.254510 15 H 4.131061 3.543966 5.079117 4.223596 2.601615 16 H 3.545508 2.814352 4.252464 4.071799 2.466861 6 7 8 9 10 6 H 0.000000 7 H 2.436242 0.000000 8 H 3.057701 1.804619 0.000000 9 C 3.266225 4.075000 3.480733 0.000000 10 C 3.581490 3.477922 2.750153 1.370444 0.000000 11 H 4.033079 4.990978 4.144060 1.070167 2.133946 12 H 2.904162 4.138545 3.988559 1.066069 2.126966 13 C 3.289155 2.537072 2.436274 2.410488 1.371511 14 H 4.418253 4.036245 2.882481 2.101718 1.076777 15 H 4.111867 2.700007 2.559853 3.376452 2.126596 16 H 2.965044 2.515843 3.069135 2.741344 2.149797 11 12 13 14 15 11 H 0.000000 12 H 1.806063 0.000000 13 C 3.378531 2.706273 0.000000 14 H 2.437165 3.056174 2.100855 0.000000 15 H 4.254710 3.768022 1.077269 2.421872 0.000000 16 H 3.801994 2.604419 1.070926 3.070690 1.797246 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 -1.184397 -1.098935 -0.257221 2 6 0 -1.408658 0.135582 0.295903 3 1 0 -1.570517 -1.985249 0.220089 4 1 0 -0.951491 -1.240976 -1.292772 5 6 0 -0.941734 1.300163 -0.257519 6 1 0 -1.784595 0.171395 1.304029 7 1 0 -1.075851 2.241854 0.233443 8 1 0 -0.681272 1.357462 -1.289320 9 6 0 0.942513 -1.298004 0.268666 10 6 0 1.402963 -0.138846 -0.299186 11 1 0 1.064949 -2.244212 -0.216059 12 1 0 0.693560 -1.342838 1.304290 13 6 0 1.189539 1.099719 0.249857 14 1 0 1.755672 -0.181792 -1.315650 15 1 0 1.569313 1.980426 -0.240688 16 1 0 0.978880 1.245863 1.289639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5723455 3.7493144 2.3629675 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 229.1242488039 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) = -231.611530702 A.U. after 13 cycles Convg = 0.7049D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018386018 -0.002096787 0.005891184 2 6 0.012856879 -0.001817860 0.003080579 3 1 0.000489332 -0.000563231 -0.002892370 4 1 0.006666771 0.002440483 -0.002945711 5 6 -0.018878510 -0.003573107 -0.013877787 6 1 0.000249138 0.000383209 0.000188730 7 1 0.005640982 -0.000333670 0.000874668 8 1 0.005377893 0.006033037 0.002636567 9 6 0.018956304 0.003291731 0.013809810 10 6 -0.013015504 0.002401332 -0.003333132 11 1 -0.006112914 0.000306250 -0.000977763 12 1 -0.004951910 -0.005666745 -0.002154709 13 6 0.018080915 0.001594907 -0.004939340 14 1 -0.000585264 -0.000593643 -0.000440323 15 1 -0.000288883 0.000507173 0.002230506 16 1 -0.006099211 -0.002313079 0.002849090 ------------------------------------------------------------------- Cartesian Forces: Max 0.018956304 RMS 0.007285557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004742141 RMS 0.001261367 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.71D-03 DEPred=-8.61D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 8.4853D-01 1.1758D+00 Trust test= 1.13D+00 RLast= 3.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01352 0.01830 0.01916 0.02462 0.02885 Eigenvalues --- 0.03394 0.03832 0.03937 0.04091 0.04277 Eigenvalues --- 0.04526 0.04678 0.04733 0.05342 0.05356 Eigenvalues --- 0.05519 0.05914 0.06338 0.06422 0.06507 Eigenvalues --- 0.07102 0.08008 0.09248 0.09613 0.09871 Eigenvalues --- 0.10772 0.26070 0.26199 0.26665 0.26741 Eigenvalues --- 0.27727 0.28401 0.29441 0.29486 0.31926 Eigenvalues --- 0.32499 0.33014 0.36493 0.36526 0.37993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.73599242D-03 EMin= 1.35167334D-02 Quartic linear search produced a step of 0.53518. Iteration 1 RMS(Cart)= 0.01978629 RMS(Int)= 0.00091494 Iteration 2 RMS(Cart)= 0.00039394 RMS(Int)= 0.00071827 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00071827 Iteration 1 RMS(Cart)= 0.00002277 RMS(Int)= 0.00008801 Iteration 2 RMS(Cart)= 0.00001808 RMS(Int)= 0.00009494 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00010874 Iteration 4 RMS(Cart)= 0.00001140 RMS(Int)= 0.00012326 Iteration 5 RMS(Cart)= 0.00000906 RMS(Int)= 0.00013633 Iteration 6 RMS(Cart)= 0.00000719 RMS(Int)= 0.00014742 Iteration 7 RMS(Cart)= 0.00000571 RMS(Int)= 0.00015658 Iteration 8 RMS(Cart)= 0.00000453 RMS(Int)= 0.00016404 Iteration 9 RMS(Cart)= 0.00000360 RMS(Int)= 0.00017007 Iteration 10 RMS(Cart)= 0.00000286 RMS(Int)= 0.00017491 Iteration 11 RMS(Cart)= 0.00000227 RMS(Int)= 0.00017878 Iteration 12 RMS(Cart)= 0.00000180 RMS(Int)= 0.00018188 Iteration 13 RMS(Cart)= 0.00000143 RMS(Int)= 0.00018435 Iteration 14 RMS(Cart)= 0.00000114 RMS(Int)= 0.00018632 Iteration 15 RMS(Cart)= 0.00000090 RMS(Int)= 0.00018789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59125 0.00474 0.01984 -0.00294 0.01672 2.60797 R2 2.03746 -0.00089 -0.00450 -0.00216 -0.00639 2.03107 R3 2.02367 0.00015 -0.00076 0.00275 0.00219 2.02587 R4 4.15737 -0.00322 -0.00003 0.00000 0.00000 4.15736 R5 5.21577 0.00092 0.02472 -0.00332 0.02043 5.23619 R6 4.77054 0.00000 0.03155 0.06088 0.09277 4.86331 R7 4.63832 0.00042 0.02282 0.05005 0.07286 4.71118 R8 2.59144 0.00448 0.03580 -0.01609 0.01869 2.61013 R9 2.03436 -0.00027 -0.00009 -0.00068 -0.00076 2.03359 R10 5.20410 0.00046 0.04563 0.05671 0.10274 5.30684 R11 5.45560 0.00124 0.04933 0.06458 0.11452 5.57012 R12 5.21711 0.00195 0.06458 0.11368 0.17893 5.39605 R13 5.23775 0.00077 0.02394 -0.00631 0.01672 5.25447 R14 5.31835 0.00038 0.02679 0.02447 0.05336 5.37171 R15 4.92417 -0.00274 -0.00864 -0.00596 -0.01495 4.90922 R16 4.63988 -0.00002 0.01807 0.04411 0.06400 4.70388 R17 5.25920 0.00051 0.02895 0.03192 0.06308 5.32228 R18 2.02281 0.00211 0.01049 -0.00121 0.00939 2.03220 R19 2.01390 0.00253 0.01147 0.00202 0.01355 2.02745 R20 5.19935 0.00053 0.04554 0.05787 0.10371 5.30306 R21 4.15737 -0.00327 -0.00003 0.00000 0.00000 4.15737 R22 4.91634 -0.00259 -0.00804 -0.00771 -0.01615 4.90019 R23 4.66169 -0.00021 0.01629 0.04012 0.05817 4.71987 R24 4.79437 -0.00017 0.02955 0.05665 0.08653 4.88090 R25 5.19704 0.00208 0.06627 0.11915 0.18615 5.38319 R26 4.60389 0.00059 0.02617 0.05751 0.08370 4.68759 R27 2.58976 0.00455 0.03800 -0.01772 0.01927 2.60904 R28 2.02232 0.00214 0.01056 -0.00094 0.00977 2.03209 R29 2.01458 0.00254 0.01053 0.00228 0.01279 2.02737 R30 2.59178 0.00472 0.02083 -0.00404 0.01670 2.60848 R31 2.03481 -0.00036 -0.00006 -0.00099 -0.00105 2.03376 R32 2.03574 -0.00042 -0.00290 -0.00193 -0.00454 2.03120 R33 2.02376 0.00023 -0.00087 0.00274 0.00201 2.02577 A1 2.09780 -0.00013 0.00274 -0.00814 -0.00591 2.09189 A2 2.14725 -0.00333 -0.01950 -0.01808 -0.03977 2.10748 A3 2.15027 0.00062 0.01521 0.02089 0.03608 2.18635 A4 1.97899 0.00268 0.00835 0.00773 0.01494 1.99392 A5 2.25028 0.00125 0.00193 -0.00666 -0.00520 2.24509 A6 1.50969 0.00030 -0.00373 0.00473 0.00090 1.51060 A7 1.48135 0.00024 -0.00165 -0.00287 -0.00430 1.47705 A8 1.33029 0.00212 0.01462 0.02717 0.04288 1.37317 A9 2.02151 0.00239 0.01160 0.01918 0.03151 2.05303 A10 0.82683 0.00109 0.00487 -0.01140 -0.00698 0.81986 A11 0.83254 0.00100 0.00340 -0.00562 -0.00288 0.82966 A12 0.74190 0.00107 -0.00023 -0.00980 -0.01051 0.73140 A13 2.14849 0.00014 0.00289 -0.00906 -0.00735 2.14114 A14 2.05421 -0.00032 -0.00520 0.00209 -0.00328 2.05094 A15 1.72456 0.00046 -0.00841 -0.02797 -0.03691 1.68765 A16 1.93784 -0.00060 -0.01696 -0.03692 -0.05442 1.88342 A17 2.05847 0.00002 -0.00117 0.00070 -0.00057 2.05790 A18 1.71873 0.00031 0.00161 -0.00799 -0.00659 1.71214 A19 1.92081 0.00009 -0.00327 -0.01366 -0.01722 1.90359 A20 1.90151 0.00015 -0.00229 -0.00005 -0.00224 1.89927 A21 2.13683 0.00053 -0.00165 -0.00552 -0.00720 2.12963 A22 1.51244 -0.00026 -0.00017 0.00602 0.00610 1.51855 A23 1.90851 0.00026 0.00242 0.00127 0.00374 1.91225 A24 1.52325 0.00021 0.00422 0.00137 0.00601 1.52925 A25 0.90281 0.00164 0.00533 -0.01102 -0.00631 0.89651 A26 1.02929 0.00054 -0.00249 -0.01808 -0.02111 1.00818 A27 0.77102 0.00079 -0.00158 -0.01563 -0.01750 0.75352 A28 0.77286 0.00008 -0.00640 -0.01090 -0.01787 0.75499 A29 1.02225 0.00135 0.00254 -0.01490 -0.01302 1.00923 A30 0.97195 0.00010 -0.00376 -0.02143 -0.02561 0.94635 A31 2.11688 -0.00045 0.00050 -0.01549 -0.01585 2.10103 A32 2.11718 -0.00122 -0.00874 0.00002 -0.01060 2.10658 A33 2.15087 0.00052 0.00129 0.00238 0.00352 2.15438 A34 2.01240 0.00089 0.00139 -0.00298 -0.00423 2.00817 A35 2.18197 0.00193 0.01226 0.02303 0.03515 2.21712 A36 1.45849 0.00099 0.01159 0.03292 0.04491 1.50340 A37 1.39921 0.00178 0.01882 0.03405 0.05315 1.45236 A38 1.32463 0.00145 0.01293 0.02692 0.04020 1.36483 A39 2.00217 0.00173 0.01135 0.02783 0.03871 2.04088 A40 0.81527 0.00095 0.00050 -0.00820 -0.00814 0.80713 A41 0.84263 0.00019 -0.00691 -0.01378 -0.02122 0.82141 A42 0.72309 0.00084 0.00107 0.00000 0.00058 0.72367 A43 0.81495 0.00088 -0.00002 -0.00807 -0.00857 0.80639 A44 0.84413 0.00013 -0.00734 -0.01404 -0.02195 0.82218 A45 2.16811 0.00202 0.01311 0.02558 0.03854 2.20665 A46 0.72324 0.00079 0.00085 -0.00015 0.00015 0.72339 A47 2.14050 0.00047 0.00081 0.00396 0.00456 2.14506 A48 1.43912 0.00113 0.01306 0.03586 0.04933 1.48844 A49 1.35083 0.00130 0.01120 0.02243 0.03394 1.38477 A50 1.39057 0.00190 0.01982 0.03582 0.05600 1.44656 A51 2.02486 0.00154 0.00943 0.02340 0.03230 2.05716 A52 2.11968 -0.00047 0.00054 -0.01613 -0.01653 2.10314 A53 2.11362 -0.00106 -0.00812 0.00126 -0.00858 2.10504 A54 2.01478 0.00078 0.00107 -0.00328 -0.00482 2.00996 A55 0.90566 0.00163 0.00471 -0.01102 -0.00690 0.89876 A56 1.02896 0.00129 0.00168 -0.01593 -0.01488 1.01408 A57 1.73369 0.00039 -0.00913 -0.02910 -0.03868 1.69501 A58 1.88341 0.00037 0.00330 0.00350 0.00680 1.89020 A59 0.77748 0.00003 -0.00690 -0.01167 -0.01915 0.75833 A60 0.77333 0.00073 -0.00208 -0.01605 -0.01843 0.75490 A61 2.11459 0.00063 -0.00122 -0.00346 -0.00477 2.10982 A62 1.03744 0.00046 -0.00331 -0.01934 -0.02318 1.01427 A63 0.98337 -0.00003 -0.00503 -0.02373 -0.02910 0.95427 A64 1.94862 -0.00072 -0.01775 -0.03880 -0.05702 1.89160 A65 1.49503 0.00034 0.00517 0.00382 0.00939 1.50442 A66 1.72114 0.00026 0.00106 -0.00807 -0.00717 1.71397 A67 1.89051 0.00025 -0.00186 0.00058 -0.00125 1.88926 A68 1.93344 -0.00001 -0.00424 -0.01551 -0.02000 1.91345 A69 1.50082 -0.00016 -0.00005 0.00675 0.00699 1.50781 A70 2.14800 0.00008 0.00262 -0.00895 -0.00750 2.14049 A71 2.05722 0.00004 -0.00092 0.00061 -0.00044 2.05678 A72 2.05430 -0.00028 -0.00529 0.00186 -0.00357 2.05074 A73 0.82260 0.00109 0.00462 -0.01029 -0.00612 0.81648 A74 0.83317 0.00096 0.00289 -0.00562 -0.00347 0.82970 A75 2.24262 0.00120 0.00131 -0.00686 -0.00604 2.23658 A76 0.74161 0.00109 -0.00007 -0.01002 -0.01054 0.73107 A77 2.14468 0.00068 0.01499 0.02204 0.03701 2.18169 A78 1.51457 0.00023 -0.00427 0.00264 -0.00173 1.51284 A79 1.33790 0.00198 0.01376 0.02547 0.04022 1.37812 A80 1.46715 0.00027 -0.00145 -0.00253 -0.00371 1.46344 A81 2.03523 0.00233 0.01088 0.01657 0.02804 2.06327 A82 2.09571 -0.00011 0.00308 -0.00791 -0.00529 2.09042 A83 2.14424 -0.00315 -0.01924 -0.01687 -0.03804 2.10619 A84 1.98220 0.00250 0.00810 0.00687 0.01394 1.99614 D1 3.13739 -0.00013 -0.00622 -0.00846 -0.01469 3.12269 D2 0.22462 0.00068 0.01337 0.02350 0.03652 0.26114 D3 2.27346 0.00115 0.00816 0.00719 0.01549 2.28895 D4 1.94024 0.00044 0.00588 0.00449 0.01110 1.95134 D5 -0.39112 -0.00198 -0.03324 -0.06489 -0.09594 -0.48706 D6 2.97930 -0.00117 -0.01365 -0.03293 -0.04473 2.93457 D7 -1.25504 -0.00069 -0.01886 -0.04924 -0.06576 -1.32080 D8 -1.58826 -0.00141 -0.02115 -0.05194 -0.07015 -1.65842 D9 1.26570 -0.00097 -0.01529 -0.02522 -0.04058 1.22512 D10 -1.64707 -0.00015 0.00430 0.00674 0.01063 -1.63644 D11 0.40177 0.00032 -0.00091 -0.00958 -0.01039 0.39138 D12 0.06855 -0.00040 -0.00320 -0.01227 -0.01478 0.05377 D13 -2.54364 0.00054 -0.00589 -0.00383 -0.00983 -2.55347 D14 -2.99481 0.00036 -0.00350 -0.00190 -0.00553 -3.00034 D15 -2.13044 0.00020 -0.01107 -0.01067 -0.02176 -2.15221 D16 2.00169 0.00017 -0.00191 0.00019 -0.00175 1.99994 D17 -3.09810 0.00008 -0.00237 -0.00539 -0.00763 -3.10573 D18 2.73391 -0.00011 0.00002 -0.00346 -0.00333 2.73058 D19 -2.68491 -0.00027 -0.00755 -0.01224 -0.01956 -2.70447 D20 1.44723 -0.00029 0.00162 -0.00138 0.00045 1.44768 D21 -2.07078 0.00054 -0.00701 -0.01088 -0.01786 -2.08864 D22 -2.52195 0.00036 -0.00462 -0.00895 -0.01356 -2.53552 D23 -1.65758 0.00020 -0.01219 -0.01773 -0.02980 -1.68738 D24 2.47455 0.00017 -0.00303 -0.00687 -0.00979 2.46477 D25 -3.06736 -0.00075 0.00373 -0.00257 0.00152 -3.06584 D26 0.37562 0.00217 0.03410 0.07182 0.10529 0.48091 D27 -1.25271 0.00071 0.02164 0.03368 0.05560 -1.19711 D28 -0.15511 -0.00161 -0.01632 -0.03443 -0.05022 -0.20533 D29 -2.99532 0.00132 0.01405 0.03996 0.05355 -2.94177 D30 1.65953 -0.00014 0.00159 0.00181 0.00386 1.66339 D31 -2.19343 -0.00201 -0.01411 -0.02932 -0.04288 -2.23631 D32 1.24955 0.00092 0.01625 0.04506 0.06089 1.31044 D33 -0.37879 -0.00054 0.00379 0.00692 0.01120 -0.36759 D34 -1.84957 -0.00136 -0.01368 -0.03411 -0.04741 -1.89698 D35 1.59341 0.00157 0.01668 0.04028 0.05636 1.64977 D36 -0.03492 0.00010 0.00422 0.00213 0.00667 -0.02825 D37 -2.68472 0.00008 -0.00541 -0.00678 -0.01257 -2.69729 D38 -1.68496 0.00075 -0.00010 0.00435 0.00381 -1.68114 D39 -2.14793 0.00028 -0.00256 0.00884 0.00656 -2.14137 D40 1.44285 -0.00017 -0.00398 -0.00347 -0.00770 1.43515 D41 2.44261 0.00051 0.00133 0.00766 0.00868 2.45129 D42 1.97963 0.00004 -0.00113 0.01215 0.01143 1.99107 D43 -3.09328 0.00040 0.00201 -0.00409 -0.00248 -3.09577 D44 -2.09352 0.00108 0.00732 0.00704 0.01390 -2.07963 D45 -2.55650 0.00061 0.00486 0.01152 0.01665 -2.53985 D46 2.74528 0.00028 0.00175 -0.01111 -0.00941 2.73588 D47 -2.53814 0.00096 0.00706 0.00002 0.00698 -2.53116 D48 -3.00111 0.00049 0.00460 0.00450 0.00972 -2.99139 D49 2.39420 0.00049 -0.00100 0.00735 0.00638 2.40059 D50 -2.40859 -0.00028 -0.00118 -0.00730 -0.00834 -2.41693 D51 3.13143 0.00002 0.00048 0.00076 0.00125 3.13268 D52 1.67612 0.00067 -0.00092 0.01268 0.01168 1.68780 D53 -3.12667 -0.00010 -0.00111 -0.00198 -0.00305 -3.12972 D54 2.41334 0.00020 0.00055 0.00608 0.00654 2.41989 D55 -3.13970 0.00004 0.00006 0.00066 0.00069 -3.13901 D56 -1.65930 -0.00073 -0.00013 -0.01399 -0.01403 -1.67333 D57 -2.40248 -0.00043 0.00153 -0.00593 -0.00444 -2.40691 D58 -0.98139 0.00137 0.00863 0.01239 0.02129 -0.96010 D59 2.69398 0.00030 0.00795 0.01097 0.01870 2.71268 D60 1.66528 -0.00023 0.01196 0.01737 0.02914 1.69441 D61 2.11336 -0.00009 0.01206 0.01214 0.02417 2.13753 D62 -1.43252 0.00028 -0.00142 -0.00078 -0.00234 -1.43486 D63 -2.46122 -0.00025 0.00259 0.00561 0.00809 -2.45313 D64 -2.01313 -0.00011 0.00270 0.00038 0.00312 -2.01001 D65 3.11785 -0.00009 0.00220 0.00273 0.00481 3.12266 D66 2.08915 -0.00062 0.00620 0.00912 0.01525 2.10440 D67 2.53723 -0.00048 0.00631 0.00389 0.01028 2.54751 D68 -2.71217 0.00006 -0.00078 0.00056 -0.00023 -2.71241 D69 2.54231 -0.00047 0.00323 0.00695 0.01020 2.55251 D70 2.99040 -0.00032 0.00334 0.00172 0.00523 2.99563 D71 -1.97336 -0.00267 -0.00828 -0.01098 -0.01818 -1.99154 D72 2.55239 -0.00060 -0.00482 -0.01103 -0.01609 2.53630 D73 2.99724 -0.00046 -0.00428 -0.00363 -0.00856 2.98867 D74 2.12482 -0.00024 0.00315 -0.00622 -0.00332 2.12150 D75 -2.00737 0.00003 0.00189 -0.00930 -0.00782 -2.01519 D76 3.11099 -0.00040 -0.00253 0.00258 0.00044 3.11143 D77 -2.72735 -0.00025 -0.00199 0.00998 0.00797 -2.71938 D78 2.68342 -0.00003 0.00543 0.00740 0.01322 2.69664 D79 -1.44877 0.00024 0.00418 0.00431 0.00871 -1.44006 D80 2.11077 -0.00108 -0.00767 -0.00869 -0.01594 2.09483 D81 2.55562 -0.00094 -0.00713 -0.00129 -0.00841 2.54721 D82 1.68320 -0.00072 0.00029 -0.00388 -0.00316 1.68003 D83 -2.44899 -0.00044 -0.00096 -0.00696 -0.00767 -2.45666 D84 -1.96189 -0.00254 -0.00852 -0.01045 -0.01798 -1.97987 D85 -1.00367 0.00159 0.01013 0.01624 0.02655 -0.97713 D86 0.40737 0.00053 -0.00457 -0.00965 -0.01478 0.39258 D87 0.06841 -0.00015 -0.00557 -0.00573 -0.01158 0.05683 D88 1.28525 -0.00079 -0.02258 -0.03702 -0.05987 1.22538 D89 -1.61869 0.00004 -0.00263 -0.00526 -0.00836 -1.62706 D90 2.18868 0.00212 0.01476 0.03129 0.04541 2.23409 D91 1.84973 0.00144 0.01377 0.03522 0.04861 1.89834 D92 3.06657 0.00080 -0.00325 0.00393 0.00032 3.06688 D93 0.16262 0.00163 0.01670 0.03569 0.05183 0.21445 D94 -1.24733 -0.00081 -0.01477 -0.04360 -0.05805 -1.30538 D95 -1.58629 -0.00150 -0.01576 -0.03967 -0.05485 -1.64114 D96 -0.36945 -0.00213 -0.03277 -0.07096 -0.10314 -0.47259 D97 3.00979 -0.00131 -0.01282 -0.03920 -0.05163 2.95816 D98 -0.38380 -0.00038 0.00052 0.00698 0.00740 -0.37640 D99 -2.25619 -0.00117 -0.00783 -0.00783 -0.01581 -2.27200 D100 1.27747 0.00062 0.01729 0.04589 0.06100 1.33847 D101 -0.04676 0.00034 0.00256 0.00951 0.01141 -0.03535 D102 -1.91915 -0.00045 -0.00578 -0.00530 -0.01180 -1.93095 D103 1.61451 0.00133 0.01934 0.04842 0.06501 1.67953 D104 -1.26360 0.00099 0.01539 0.02458 0.03998 -1.22362 D105 -3.13599 0.00020 0.00705 0.00977 0.01677 -3.11922 D106 0.39767 0.00198 0.03217 0.06349 0.09358 0.49125 D107 1.64071 0.00020 -0.00405 -0.00729 -0.01096 1.62975 D108 -0.23168 -0.00058 -0.01239 -0.02210 -0.03417 -0.26585 D109 -2.98120 0.00120 0.01272 0.03162 0.04264 -2.93856 Item Value Threshold Converged? Maximum Force 0.003894 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.113439 0.001800 NO RMS Displacement 0.019922 0.001200 NO Predicted change in Energy=-2.601248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076742 2.592114 0.632584 2 6 0 2.863032 2.019667 -0.346533 3 1 0 1.996073 2.123021 1.596239 4 1 0 1.893432 3.648338 0.640430 5 6 0 2.991101 2.560466 -1.611011 6 1 0 3.174348 0.999891 -0.200936 7 1 0 3.557827 2.047180 -2.367209 8 1 0 2.870274 3.614482 -1.770754 9 6 0 0.065331 2.150860 -0.141651 10 6 0 0.196519 2.704447 -1.399628 11 1 0 -0.495933 2.658574 0.622257 12 1 0 0.184517 1.094885 0.005629 13 6 0 0.976531 2.135130 -2.385944 14 1 0 -0.098864 3.731049 -1.530360 15 1 0 1.062185 2.616642 -3.343101 16 1 0 1.146018 1.076821 -2.406436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380079 0.000000 3 H 1.074796 2.129944 0.000000 4 H 1.072042 2.137005 1.802970 0.000000 5 C 2.422968 1.381221 3.386427 2.730811 0.000000 6 H 2.105865 1.076132 2.424787 3.059888 2.111229 7 H 3.389591 2.136968 4.260722 3.792072 1.075396 8 H 2.729645 2.138199 3.784881 2.601763 1.072878 9 C 2.199982 2.808259 2.597846 2.489186 3.299534 10 C 2.770874 2.947580 3.542834 2.816430 2.806261 11 H 2.573554 3.553787 2.728654 2.586316 4.142042 12 H 2.493047 2.855465 2.620847 3.137433 3.555047 13 C 3.245122 2.780543 4.110645 3.505631 2.199983 14 H 3.272424 3.619820 4.092693 2.947611 3.305245 15 H 4.103170 3.546668 5.051028 4.198081 2.593069 16 H 3.521081 2.842587 4.223569 4.056442 2.497646 6 7 8 9 10 6 H 0.000000 7 H 2.436516 0.000000 8 H 3.064781 1.812437 0.000000 9 C 3.315755 4.142631 3.558634 0.000000 10 C 3.634534 3.559017 2.848660 1.380643 0.000000 11 H 4.110941 5.073823 4.239294 1.075335 2.137665 12 H 2.998463 4.232782 4.088666 1.072837 2.136722 13 C 3.300520 2.582862 2.480566 2.422269 1.380348 14 H 4.465479 4.111826 2.981133 2.110087 1.076221 15 H 4.116834 2.739504 2.595602 3.385255 2.129360 16 H 2.997378 2.599992 3.133190 2.729597 2.136441 11 12 13 14 15 11 H 0.000000 12 H 1.813385 0.000000 13 C 3.389899 2.725622 0.000000 14 H 2.437545 3.064135 2.106052 0.000000 15 H 4.260698 3.781538 1.074867 2.424039 0.000000 16 H 3.790901 2.596703 1.071991 3.059766 1.804278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965754 -1.276671 -0.256293 2 6 0 -1.442721 -0.103290 0.291701 3 1 0 -1.193248 -2.217063 0.211783 4 1 0 -0.756593 -1.346359 -1.305421 5 6 0 -1.167994 1.137830 -0.248593 6 1 0 -1.818563 -0.142014 1.299323 7 1 0 -1.500175 2.032442 0.247192 8 1 0 -0.968388 1.246756 -1.297097 9 6 0 1.168533 -1.136037 0.258453 10 6 0 1.438785 0.099721 -0.294756 11 1 0 1.493006 -2.036334 -0.231984 12 1 0 0.974149 -1.233547 1.309018 13 6 0 0.970067 1.278074 0.250359 14 1 0 1.795225 0.128976 -1.309815 15 1 0 1.191296 2.213668 -0.230328 16 1 0 0.777797 1.355712 1.302104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5493563 3.6684125 2.3224184 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 227.6562508038 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) = -231.614620211 A.U. after 13 cycles Convg = 0.5240D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010006303 -0.000291112 -0.000671305 2 6 -0.000123996 -0.000916038 -0.000646753 3 1 0.000013174 -0.000609021 -0.000417231 4 1 0.001829006 0.000925556 -0.001202435 5 6 -0.015109657 -0.001866505 -0.005877124 6 1 0.000459349 -0.000015152 -0.000386675 7 1 0.001226546 0.000894248 0.001830770 8 1 0.002008067 0.000141164 0.001838126 9 6 0.015172330 0.002228615 0.005922806 10 6 0.000167093 0.000948631 0.000532650 11 1 -0.001486571 -0.000949078 -0.002008966 12 1 -0.001800935 -0.000141689 -0.001530692 13 6 0.010057668 0.000440381 0.000903271 14 1 -0.000869155 -0.000147379 0.000157992 15 1 -0.000044121 0.000311752 0.000388137 16 1 -0.001492495 -0.000954374 0.001167429 ------------------------------------------------------------------- Cartesian Forces: Max 0.015172330 RMS 0.004030693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002379163 RMS 0.000597030 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.09D-03 DEPred=-2.60D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 5.58D-01 DXNew= 1.4270D+00 1.6742D+00 Trust test= 1.19D+00 RLast= 5.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.01802 0.01886 0.02416 0.02814 Eigenvalues --- 0.03358 0.03813 0.03932 0.04074 0.04275 Eigenvalues --- 0.04313 0.04600 0.04697 0.05263 0.05456 Eigenvalues --- 0.05498 0.05953 0.06320 0.06544 0.06647 Eigenvalues --- 0.07196 0.07726 0.09364 0.09706 0.09830 Eigenvalues --- 0.10826 0.26000 0.26202 0.26486 0.26672 Eigenvalues --- 0.27694 0.28098 0.29238 0.29424 0.31740 Eigenvalues --- 0.32427 0.33212 0.36513 0.36526 0.38406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.79115943D-04 EMin= 1.27148472D-02 Quartic linear search produced a step of 0.15666. Iteration 1 RMS(Cart)= 0.00440609 RMS(Int)= 0.00012039 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00011540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011540 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00001264 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00001562 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001771 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00001958 Iteration 6 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002117 Iteration 7 RMS(Cart)= 0.00000082 RMS(Int)= 0.00002248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60797 0.00112 0.00262 0.00120 0.00381 2.61178 R2 2.03107 0.00043 -0.00100 -0.00020 -0.00115 2.02992 R3 2.02587 0.00030 0.00034 0.00053 0.00096 2.02682 R4 4.15736 -0.00237 0.00000 0.00000 0.00000 4.15737 R5 5.23619 -0.00085 0.00320 0.01024 0.01329 5.24948 R6 4.86331 -0.00132 0.01453 0.00291 0.01750 4.88081 R7 4.71118 -0.00057 0.01141 0.01472 0.02613 4.73731 R8 2.61013 0.00021 0.00293 -0.00046 0.00232 2.61245 R9 2.03359 0.00009 -0.00012 0.00035 0.00023 2.03382 R10 5.30684 -0.00189 0.01610 -0.02196 -0.00584 5.30100 R11 5.57012 -0.00088 0.01794 -0.00870 0.00931 5.57943 R12 5.39605 -0.00073 0.02803 -0.01171 0.01639 5.41244 R13 5.25447 -0.00093 0.00262 0.00888 0.01136 5.26582 R14 5.37171 -0.00037 0.00836 0.00641 0.01508 5.38679 R15 4.90922 -0.00126 -0.00234 0.00044 -0.00196 4.90726 R16 4.70388 -0.00059 0.01003 0.00995 0.02016 4.72404 R17 5.32228 -0.00025 0.00988 0.01005 0.02026 5.34254 R18 2.03220 -0.00015 0.00147 -0.00188 -0.00038 2.03183 R19 2.02745 -0.00018 0.00212 -0.00127 0.00092 2.02837 R20 5.30306 -0.00186 0.01625 -0.02157 -0.00531 5.29775 R21 4.15737 -0.00238 0.00000 0.00000 0.00000 4.15737 R22 4.90019 -0.00127 -0.00253 0.00087 -0.00171 4.89848 R23 4.71987 -0.00067 0.00911 0.00843 0.01773 4.73760 R24 4.88090 -0.00141 0.01356 0.00124 0.01485 4.89575 R25 5.38319 -0.00065 0.02916 -0.01110 0.01814 5.40133 R26 4.68759 -0.00049 0.01311 0.01613 0.02923 4.71683 R27 2.60904 0.00019 0.00302 -0.00045 0.00243 2.61146 R28 2.03209 -0.00022 0.00153 -0.00194 -0.00037 2.03172 R29 2.02737 -0.00004 0.00200 -0.00113 0.00093 2.02829 R30 2.60848 0.00106 0.00262 0.00089 0.00350 2.61198 R31 2.03376 0.00008 -0.00016 0.00032 0.00015 2.03392 R32 2.03120 0.00036 -0.00071 -0.00043 -0.00109 2.03011 R33 2.02577 0.00040 0.00032 0.00053 0.00091 2.02668 A1 2.09189 -0.00021 -0.00093 -0.00046 -0.00146 2.09043 A2 2.10748 -0.00086 -0.00623 -0.00572 -0.01227 2.09521 A3 2.18635 -0.00023 0.00565 -0.01215 -0.00651 2.17985 A4 1.99392 0.00069 0.00234 0.00914 0.01134 2.00526 A5 2.24509 0.00048 -0.00081 -0.00131 -0.00219 2.24290 A6 1.51060 0.00046 0.00014 0.00195 0.00207 1.51267 A7 1.47705 0.00037 -0.00067 0.00136 0.00073 1.47778 A8 1.37317 0.00092 0.00672 0.00799 0.01484 1.38801 A9 2.05303 0.00088 0.00494 0.00427 0.00923 2.06226 A10 0.81986 0.00003 -0.00109 -0.00315 -0.00432 0.81554 A11 0.82966 0.00009 -0.00045 -0.00280 -0.00335 0.82631 A12 0.73140 0.00015 -0.00165 -0.00152 -0.00326 0.72814 A13 2.14114 -0.00030 -0.00115 -0.00329 -0.00458 2.13655 A14 2.05094 0.00014 -0.00051 0.00454 0.00400 2.05494 A15 1.68765 0.00020 -0.00578 0.00742 0.00155 1.68920 A16 1.88342 -0.00001 -0.00853 0.00570 -0.00292 1.88050 A17 2.05790 0.00009 -0.00009 0.00046 0.00035 2.05825 A18 1.71214 -0.00029 -0.00103 -0.00427 -0.00534 1.70680 A19 1.90359 -0.00040 -0.00270 -0.00459 -0.00735 1.89624 A20 1.89927 0.00020 -0.00035 0.00231 0.00197 1.90125 A21 2.12963 0.00023 -0.00113 0.00170 0.00057 2.13020 A22 1.51855 0.00013 0.00096 0.00141 0.00242 1.52096 A23 1.91225 0.00002 0.00059 -0.00212 -0.00153 1.91072 A24 1.52925 -0.00010 0.00094 -0.00170 -0.00067 1.52859 A25 0.89651 0.00041 -0.00099 0.00057 -0.00049 0.89601 A26 1.00818 0.00017 -0.00331 -0.00190 -0.00528 1.00290 A27 0.75352 0.00008 -0.00274 0.00084 -0.00195 0.75157 A28 0.75499 0.00018 -0.00280 -0.00063 -0.00350 0.75148 A29 1.00923 0.00021 -0.00204 -0.00135 -0.00349 1.00573 A30 0.94635 -0.00011 -0.00401 -0.00442 -0.00848 0.93787 A31 2.10103 -0.00060 -0.00248 -0.00560 -0.00829 2.09274 A32 2.10658 -0.00036 -0.00166 -0.00191 -0.00401 2.10258 A33 2.15438 0.00067 0.00055 0.00435 0.00490 2.15928 A34 2.00817 0.00022 -0.00066 0.00179 0.00053 2.00870 A35 2.21712 0.00093 0.00551 0.00495 0.01048 2.22760 A36 1.50340 0.00047 0.00703 0.00196 0.00908 1.51248 A37 1.45236 0.00056 0.00833 0.00447 0.01287 1.46522 A38 1.36483 0.00088 0.00630 0.00949 0.01588 1.38071 A39 2.04088 0.00119 0.00606 0.00940 0.01541 2.05629 A40 0.80713 0.00049 -0.00128 0.00218 0.00086 0.80799 A41 0.82141 0.00034 -0.00332 0.00092 -0.00248 0.81893 A42 0.72367 0.00045 0.00009 0.00144 0.00146 0.72513 A43 0.80639 0.00052 -0.00134 0.00229 0.00089 0.80728 A44 0.82218 0.00032 -0.00344 0.00085 -0.00267 0.81950 A45 2.20665 0.00101 0.00604 0.00603 0.01210 2.21875 A46 0.72339 0.00046 0.00002 0.00160 0.00154 0.72493 A47 2.14506 0.00071 0.00071 0.00505 0.00575 2.15080 A48 1.48844 0.00054 0.00773 0.00339 0.01121 1.49966 A49 1.38477 0.00076 0.00532 0.00802 0.01342 1.39820 A50 1.44656 0.00066 0.00877 0.00519 0.01406 1.46063 A51 2.05716 0.00107 0.00506 0.00831 0.01331 2.07047 A52 2.10314 -0.00060 -0.00259 -0.00594 -0.00876 2.09438 A53 2.10504 -0.00030 -0.00134 -0.00156 -0.00332 2.10172 A54 2.00996 0.00016 -0.00075 0.00152 0.00016 2.01013 A55 0.89876 0.00042 -0.00108 0.00039 -0.00077 0.89800 A56 1.01408 0.00017 -0.00233 -0.00193 -0.00435 1.00973 A57 1.69501 0.00019 -0.00606 0.00696 0.00083 1.69583 A58 1.89020 0.00012 0.00106 -0.00059 0.00046 1.89067 A59 0.75833 0.00015 -0.00300 -0.00087 -0.00395 0.75438 A60 0.75490 0.00004 -0.00289 0.00070 -0.00224 0.75266 A61 2.10982 0.00034 -0.00075 0.00323 0.00247 2.11229 A62 1.01427 0.00013 -0.00363 -0.00259 -0.00629 1.00798 A63 0.95427 -0.00019 -0.00456 -0.00549 -0.01008 0.94418 A64 1.89160 -0.00008 -0.00893 0.00483 -0.00419 1.88742 A65 1.50442 0.00002 0.00147 0.00002 0.00159 1.50600 A66 1.71397 -0.00029 -0.00112 -0.00444 -0.00559 1.70838 A67 1.88926 0.00028 -0.00020 0.00303 0.00283 1.89210 A68 1.91345 -0.00047 -0.00313 -0.00557 -0.00875 1.90470 A69 1.50781 0.00023 0.00109 0.00215 0.00330 1.51111 A70 2.14049 -0.00028 -0.00118 -0.00289 -0.00420 2.13629 A71 2.05678 0.00008 -0.00007 0.00030 0.00021 2.05699 A72 2.05074 0.00014 -0.00056 0.00439 0.00381 2.05455 A73 0.81648 0.00006 -0.00096 -0.00279 -0.00382 0.81266 A74 0.82970 0.00006 -0.00054 -0.00284 -0.00350 0.82620 A75 2.23658 0.00052 -0.00095 -0.00071 -0.00173 2.23484 A76 0.73107 0.00015 -0.00165 -0.00139 -0.00313 0.72794 A77 2.18169 -0.00016 0.00580 -0.01157 -0.00578 2.17591 A78 1.51284 0.00045 -0.00027 0.00154 0.00126 1.51409 A79 1.37812 0.00082 0.00630 0.00735 0.01377 1.39189 A80 1.46344 0.00045 -0.00058 0.00248 0.00194 1.46538 A81 2.06327 0.00079 0.00439 0.00348 0.00787 2.07113 A82 2.09042 -0.00020 -0.00083 -0.00022 -0.00112 2.08931 A83 2.10619 -0.00078 -0.00596 -0.00525 -0.01149 2.09470 A84 1.99614 0.00060 0.00218 0.00848 0.01054 2.00668 D1 3.12269 -0.00010 -0.00230 -0.00334 -0.00566 3.11704 D2 0.26114 0.00016 0.00572 -0.01051 -0.00483 0.25631 D3 2.28895 0.00037 0.00243 -0.00655 -0.00410 2.28485 D4 1.95134 0.00009 0.00174 -0.00756 -0.00573 1.94561 D5 -0.48706 -0.00085 -0.01503 0.00629 -0.00848 -0.49554 D6 2.93457 -0.00059 -0.00701 -0.00087 -0.00765 2.92692 D7 -1.32080 -0.00038 -0.01030 0.00309 -0.00692 -1.32773 D8 -1.65842 -0.00066 -0.01099 0.00207 -0.00855 -1.66696 D9 1.22512 -0.00040 -0.00636 0.00447 -0.00189 1.22323 D10 -1.63644 -0.00014 0.00167 -0.00269 -0.00106 -1.63750 D11 0.39138 0.00007 -0.00163 0.00127 -0.00034 0.39104 D12 0.05377 -0.00021 -0.00232 0.00025 -0.00196 0.05180 D13 -2.55347 0.00034 -0.00154 0.00396 0.00241 -2.55106 D14 -3.00034 0.00028 -0.00087 0.00172 0.00086 -2.99948 D15 -2.15221 0.00027 -0.00341 0.00745 0.00404 -2.14817 D16 1.99994 -0.00002 -0.00027 -0.00048 -0.00076 1.99919 D17 -3.10573 0.00019 -0.00120 0.00303 0.00188 -3.10386 D18 2.73058 0.00013 -0.00052 0.00079 0.00033 2.73091 D19 -2.70447 0.00013 -0.00306 0.00652 0.00351 -2.70096 D20 1.44768 -0.00016 0.00007 -0.00142 -0.00128 1.44639 D21 -2.08864 0.00035 -0.00280 0.00388 0.00107 -2.08757 D22 -2.53552 0.00028 -0.00213 0.00163 -0.00047 -2.53599 D23 -1.68738 0.00028 -0.00467 0.00736 0.00270 -1.68468 D24 2.46477 -0.00001 -0.00153 -0.00057 -0.00209 2.46268 D25 -3.06584 -0.00079 0.00024 -0.01519 -0.01485 -3.08069 D26 0.48091 0.00130 0.01650 0.00087 0.01726 0.49817 D27 -1.19711 -0.00008 0.00871 -0.01367 -0.00494 -1.20206 D28 -0.20533 -0.00104 -0.00787 -0.00738 -0.01513 -0.22047 D29 -2.94177 0.00105 0.00839 0.00867 0.01697 -2.92480 D30 1.66339 -0.00034 0.00060 -0.00587 -0.00523 1.65816 D31 -2.23631 -0.00113 -0.00672 -0.00754 -0.01414 -2.25045 D32 1.31044 0.00096 0.00954 0.00852 0.01797 1.32841 D33 -0.36759 -0.00043 0.00175 -0.00602 -0.00423 -0.37182 D34 -1.89698 -0.00100 -0.00743 -0.00663 -0.01396 -1.91094 D35 1.64977 0.00109 0.00883 0.00943 0.01815 1.66792 D36 -0.02825 -0.00030 0.00104 -0.00511 -0.00405 -0.03231 D37 -2.69729 0.00004 -0.00197 0.00375 0.00172 -2.69556 D38 -1.68114 0.00029 0.00060 0.00450 0.00502 -1.67613 D39 -2.14137 0.00028 0.00103 0.00340 0.00449 -2.13688 D40 1.43515 0.00001 -0.00121 0.00447 0.00323 1.43837 D41 2.45129 0.00025 0.00136 0.00521 0.00652 2.45781 D42 1.99107 0.00025 0.00179 0.00411 0.00599 1.99706 D43 -3.09577 -0.00003 -0.00039 0.00010 -0.00034 -3.09611 D44 -2.07963 0.00022 0.00218 0.00085 0.00296 -2.07667 D45 -2.53985 0.00021 0.00261 -0.00025 0.00242 -2.53742 D46 2.73588 -0.00017 -0.00147 -0.00047 -0.00194 2.73394 D47 -2.53116 0.00007 0.00109 0.00028 0.00136 -2.52981 D48 -2.99139 0.00007 0.00152 -0.00083 0.00082 -2.99056 D49 2.40059 0.00042 0.00100 0.00973 0.01073 2.41132 D50 -2.41693 -0.00009 -0.00131 0.00034 -0.00094 -2.41786 D51 3.13268 0.00002 0.00020 0.00072 0.00091 3.13359 D52 1.68780 0.00046 0.00183 0.00817 0.00998 1.69778 D53 -3.12972 -0.00005 -0.00048 -0.00121 -0.00168 -3.13140 D54 2.41989 0.00005 0.00103 -0.00084 0.00017 2.42005 D55 -3.13901 0.00003 0.00011 0.00028 0.00038 -3.13863 D56 -1.67333 -0.00048 -0.00220 -0.00911 -0.01129 -1.68462 D57 -2.40691 -0.00038 -0.00070 -0.00873 -0.00944 -2.41635 D58 -0.96010 0.00057 0.00334 0.00250 0.00589 -0.95421 D59 2.71268 -0.00015 0.00293 -0.00770 -0.00482 2.70786 D60 1.69441 -0.00031 0.00456 -0.00860 -0.00405 1.69037 D61 2.13753 -0.00024 0.00379 -0.00666 -0.00288 2.13466 D62 -1.43486 0.00012 -0.00037 0.00029 -0.00013 -1.43498 D63 -2.45313 -0.00004 0.00127 -0.00061 0.00065 -2.45248 D64 -2.01001 0.00002 0.00049 0.00133 0.00182 -2.00819 D65 3.12266 -0.00022 0.00075 -0.00445 -0.00373 3.11893 D66 2.10440 -0.00038 0.00239 -0.00535 -0.00296 2.10143 D67 2.54751 -0.00032 0.00161 -0.00341 -0.00179 2.54572 D68 -2.71241 -0.00015 -0.00004 -0.00242 -0.00251 -2.71491 D69 2.55251 -0.00031 0.00160 -0.00332 -0.00173 2.55078 D70 2.99563 -0.00024 0.00082 -0.00137 -0.00056 2.99507 D71 -1.99154 -0.00105 -0.00285 -0.01231 -0.01506 -2.00659 D72 2.53630 -0.00020 -0.00252 0.00108 -0.00150 2.53480 D73 2.98867 -0.00006 -0.00134 0.00172 0.00025 2.98892 D74 2.12150 -0.00023 -0.00052 -0.00123 -0.00180 2.11970 D75 -2.01519 -0.00017 -0.00123 -0.00189 -0.00319 -2.01839 D76 3.11143 0.00000 0.00007 -0.00091 -0.00079 3.11064 D77 -2.71938 0.00014 0.00125 -0.00026 0.00096 -2.71842 D78 2.69664 -0.00002 0.00207 -0.00322 -0.00109 2.69555 D79 -1.44006 0.00003 0.00136 -0.00387 -0.00248 -1.44254 D80 2.09483 -0.00022 -0.00250 -0.00143 -0.00386 2.09097 D81 2.54721 -0.00008 -0.00132 -0.00079 -0.00211 2.54509 D82 1.68003 -0.00025 -0.00050 -0.00374 -0.00416 1.67587 D83 -2.45666 -0.00019 -0.00120 -0.00440 -0.00556 -2.46222 D84 -1.97987 -0.00100 -0.00282 -0.01281 -0.01554 -1.99540 D85 -0.97713 0.00066 0.00416 0.00386 0.00807 -0.96906 D86 0.39258 0.00038 -0.00232 0.00400 0.00162 0.39421 D87 0.05683 0.00024 -0.00181 0.00267 0.00085 0.05768 D88 1.22538 0.00000 -0.00938 0.01113 0.00173 1.22711 D89 -1.62706 0.00020 -0.00131 0.00314 0.00179 -1.62527 D90 2.23409 0.00121 0.00711 0.00788 0.01485 2.24894 D91 1.89834 0.00108 0.00762 0.00655 0.01407 1.91241 D92 3.06688 0.00083 0.00005 0.01501 0.01496 3.08184 D93 0.21445 0.00104 0.00812 0.00702 0.01501 0.22946 D94 -1.30538 -0.00093 -0.00909 -0.00930 -0.01833 -1.32371 D95 -1.64114 -0.00106 -0.00859 -0.01062 -0.01910 -1.66024 D96 -0.47259 -0.00131 -0.01616 -0.00217 -0.01822 -0.49081 D97 2.95816 -0.00110 -0.00809 -0.01016 -0.01816 2.94000 D98 -0.37640 -0.00009 0.00116 -0.00216 -0.00101 -0.37741 D99 -2.27200 -0.00043 -0.00248 0.00548 0.00300 -2.26901 D100 1.33847 0.00034 0.00956 -0.00408 0.00521 1.34369 D101 -0.03535 0.00019 0.00179 -0.00118 0.00051 -0.03484 D102 -1.93095 -0.00016 -0.00185 0.00646 0.00452 -1.92643 D103 1.67953 0.00062 0.01019 -0.00311 0.00673 1.68626 D104 -1.22362 0.00044 0.00626 -0.00413 0.00214 -1.22148 D105 -3.11922 0.00009 0.00263 0.00351 0.00614 -3.11308 D106 0.49125 0.00087 0.01466 -0.00606 0.00836 0.49961 D107 1.62975 0.00022 -0.00172 0.00321 0.00153 1.63128 D108 -0.26585 -0.00012 -0.00535 0.01085 0.00553 -0.26032 D109 -2.93856 0.00065 0.00668 0.00128 0.00775 -2.93081 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.031376 0.001800 NO RMS Displacement 0.004421 0.001200 NO Predicted change in Energy=-2.446358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.079778 2.594116 0.635791 2 6 0 2.864964 2.019017 -0.345496 3 1 0 1.998289 2.123230 1.597821 4 1 0 1.910035 3.653147 0.635685 5 6 0 2.986187 2.562566 -1.610812 6 1 0 3.178226 0.999305 -0.202768 7 1 0 3.563111 2.051743 -2.360657 8 1 0 2.877844 3.619734 -1.761714 9 6 0 0.070272 2.149678 -0.141568 10 6 0 0.194194 2.704485 -1.401154 11 1 0 -0.502214 2.655749 0.614789 12 1 0 0.177319 1.090979 -0.001115 13 6 0 0.973810 2.132627 -2.388902 14 1 0 -0.104664 3.730345 -1.530464 15 1 0 1.060220 2.614927 -3.344944 16 1 0 1.131760 1.071919 -2.400914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382093 0.000000 3 H 1.074186 2.130369 0.000000 4 H 1.072548 2.131897 1.809459 0.000000 5 C 2.422767 1.382449 3.385895 2.719231 0.000000 6 H 2.110259 1.076251 2.428494 3.058462 2.112641 7 H 3.387204 2.132921 4.257150 3.778256 1.075197 8 H 2.727055 2.137318 3.781483 2.585592 1.073366 9 C 2.199984 2.805168 2.596811 2.499854 3.291157 10 C 2.777905 2.952506 3.547741 2.827151 2.803449 11 H 2.582813 3.558857 2.739059 2.610400 4.138952 12 H 2.506875 2.864139 2.634022 3.157930 3.556182 13 C 3.253446 2.786553 4.116262 3.512353 2.199985 14 H 3.279553 3.626497 4.097731 2.959252 3.305075 15 H 4.109281 3.550901 5.054965 4.200654 2.592162 16 H 3.526670 2.850567 4.224454 4.060712 2.507028 6 7 8 9 10 6 H 0.000000 7 H 2.431511 0.000000 8 H 3.063851 1.812987 0.000000 9 C 3.314587 4.139308 3.559269 0.000000 10 C 3.639810 3.563190 2.858262 1.381927 0.000000 11 H 4.117991 5.073951 4.242856 1.075140 2.133398 12 H 3.009072 4.237227 4.097211 1.073326 2.136304 13 C 3.305004 2.590718 2.496036 2.422226 1.382198 14 H 4.471993 4.118191 2.993503 2.111431 1.076302 15 H 4.119400 2.747811 2.611515 3.384977 2.129870 16 H 3.004187 2.621668 3.154163 2.719000 2.131625 11 12 13 14 15 11 H 0.000000 12 H 1.813728 0.000000 13 C 3.387398 2.724143 0.000000 14 H 2.432060 3.063442 2.110148 0.000000 15 H 4.257036 3.779302 1.074289 2.427643 0.000000 16 H 3.777943 2.582703 1.072471 3.058375 1.810300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993340 -1.260853 -0.256389 2 6 0 -1.446007 -0.077107 0.294991 3 1 0 -1.235945 -2.195550 0.214100 4 1 0 -0.797723 -1.322700 -1.309132 5 6 0 -1.142714 1.157292 -0.248550 6 1 0 -1.821533 -0.105449 1.303204 7 1 0 -1.469080 2.055101 0.244882 8 1 0 -0.957646 1.257929 -1.301040 9 6 0 1.143213 -1.155762 0.257446 10 6 0 1.442502 0.073967 -0.297454 11 1 0 1.463155 -2.058308 -0.231404 12 1 0 0.962630 -1.246886 1.311541 13 6 0 0.997266 1.262054 0.250894 14 1 0 1.800327 0.094091 -1.312334 15 1 0 1.233684 2.192539 -0.231186 16 1 0 0.816609 1.331679 1.305744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489825 3.6589763 2.3205463 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 227.5070723449 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) = -231.614968194 A.U. after 11 cycles Convg = 0.3805D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008795630 -0.001457659 -0.003671398 2 6 -0.001630872 -0.000110758 -0.000473075 3 1 -0.000084067 0.000036741 0.000185852 4 1 0.000624826 0.000317594 -0.000152054 5 6 -0.012798358 -0.002521060 -0.004192388 6 1 0.000053549 0.000051852 -0.000314941 7 1 0.000592772 0.000941499 0.000876962 8 1 0.000850498 -0.000369234 0.001182192 9 6 0.012852838 0.002865254 0.004310587 10 6 0.001676771 0.000173144 0.000397826 11 1 -0.000796833 -0.000990619 -0.001018918 12 1 -0.000682007 0.000354753 -0.000958850 13 6 0.008948748 0.001544194 0.003732745 14 1 -0.000456317 -0.000185206 0.000099509 15 1 0.000006898 -0.000271988 -0.000189386 16 1 -0.000362814 -0.000378508 0.000185336 ------------------------------------------------------------------- Cartesian Forces: Max 0.012852838 RMS 0.003490282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002232414 RMS 0.000508938 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.48D-04 DEPred=-2.45D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6520D-01 Trust test= 1.42D+00 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01350 0.01803 0.01863 0.02148 0.02423 Eigenvalues --- 0.02967 0.03351 0.03821 0.04030 0.04071 Eigenvalues --- 0.04331 0.04587 0.04704 0.05194 0.05465 Eigenvalues --- 0.05532 0.05947 0.06321 0.06556 0.06637 Eigenvalues --- 0.07198 0.07934 0.09387 0.09818 0.09864 Eigenvalues --- 0.10779 0.25936 0.26082 0.26182 0.26404 Eigenvalues --- 0.27648 0.28089 0.29201 0.29523 0.31874 Eigenvalues --- 0.32420 0.33210 0.36507 0.36527 0.38392 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.78818984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71218 -0.71218 Iteration 1 RMS(Cart)= 0.00458705 RMS(Int)= 0.00006169 Iteration 2 RMS(Cart)= 0.00002000 RMS(Int)= 0.00005536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005536 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61178 0.00025 0.00271 -0.00260 0.00014 2.61191 R2 2.02992 0.00063 -0.00082 0.00064 -0.00017 2.02975 R3 2.02682 0.00032 0.00068 -0.00003 0.00071 2.02753 R4 4.15737 -0.00222 0.00000 0.00000 0.00001 4.15738 R5 5.24948 -0.00123 0.00946 0.00268 0.01211 5.26159 R6 4.88081 -0.00125 0.01246 -0.00014 0.01235 4.89316 R7 4.73731 -0.00089 0.01861 0.00152 0.02018 4.75748 R8 2.61245 -0.00008 0.00165 -0.00222 -0.00053 2.61192 R9 2.03382 -0.00008 0.00016 -0.00051 -0.00035 2.03347 R10 5.30100 -0.00191 -0.00416 -0.01821 -0.02241 5.27858 R11 5.57943 -0.00110 0.00663 -0.01325 -0.00666 5.57277 R12 5.41244 -0.00100 0.01167 -0.02124 -0.00956 5.40288 R13 5.26582 -0.00129 0.00809 0.00137 0.00941 5.27523 R14 5.38679 -0.00049 0.01074 -0.00067 0.01008 5.39687 R15 4.90726 -0.00114 -0.00139 0.00191 0.00052 4.90779 R16 4.72404 -0.00092 0.01436 0.00056 0.01486 4.73890 R17 5.34254 -0.00038 0.01443 0.00294 0.01738 5.35992 R18 2.03183 0.00002 -0.00027 -0.00103 -0.00128 2.03055 R19 2.02837 -0.00018 0.00066 -0.00115 -0.00043 2.02794 R20 5.29775 -0.00188 -0.00378 -0.01786 -0.02171 5.27604 R21 4.15737 -0.00223 0.00000 0.00000 0.00001 4.15738 R22 4.89848 -0.00114 -0.00122 0.00266 0.00144 4.89992 R23 4.73760 -0.00097 0.01263 -0.00051 0.01207 4.74967 R24 4.89575 -0.00133 0.01057 -0.00156 0.00905 4.90480 R25 5.40133 -0.00092 0.01292 -0.02067 -0.00773 5.39360 R26 4.71683 -0.00083 0.02082 0.00261 0.02347 4.74029 R27 2.61146 -0.00008 0.00173 -0.00208 -0.00031 2.61115 R28 2.03172 -0.00004 -0.00026 -0.00105 -0.00130 2.03042 R29 2.02829 -0.00006 0.00066 -0.00108 -0.00037 2.02792 R30 2.61198 0.00025 0.00249 -0.00263 -0.00012 2.61186 R31 2.03392 -0.00006 0.00011 -0.00042 -0.00032 2.03360 R32 2.03011 0.00054 -0.00078 0.00044 -0.00032 2.02980 R33 2.02668 0.00041 0.00065 0.00002 0.00070 2.02738 A1 2.09043 -0.00015 -0.00104 0.00215 0.00106 2.09149 A2 2.09521 -0.00016 -0.00874 0.00282 -0.00592 2.08929 A3 2.17985 0.00001 -0.00463 -0.00832 -0.01297 2.16687 A4 2.00526 -0.00004 0.00807 -0.00171 0.00637 2.01163 A5 2.24290 0.00040 -0.00156 0.00007 -0.00149 2.24141 A6 1.51267 0.00028 0.00147 -0.00089 0.00059 1.51326 A7 1.47778 0.00030 0.00052 0.00289 0.00342 1.48120 A8 1.38801 0.00048 0.01057 0.00173 0.01229 1.40030 A9 2.06226 0.00060 0.00658 0.00014 0.00658 2.06884 A10 0.81554 0.00010 -0.00307 -0.00032 -0.00342 0.81213 A11 0.82631 0.00011 -0.00239 -0.00180 -0.00420 0.82210 A12 0.72814 0.00014 -0.00232 -0.00061 -0.00298 0.72516 A13 2.13655 -0.00026 -0.00327 -0.00086 -0.00414 2.13242 A14 2.05494 0.00013 0.00285 0.00211 0.00496 2.05990 A15 1.68920 0.00004 0.00110 0.00603 0.00713 1.69632 A16 1.88050 0.00004 -0.00208 0.00717 0.00508 1.88558 A17 2.05825 0.00005 0.00025 0.00040 0.00064 2.05889 A18 1.70680 -0.00024 -0.00380 -0.00131 -0.00512 1.70167 A19 1.89624 -0.00031 -0.00523 -0.00140 -0.00667 1.88958 A20 1.90125 0.00012 0.00141 0.00077 0.00216 1.90341 A21 2.13020 0.00013 0.00040 0.00068 0.00105 2.13125 A22 1.52096 0.00004 0.00172 -0.00046 0.00127 1.52223 A23 1.91072 0.00000 -0.00109 -0.00167 -0.00278 1.90794 A24 1.52859 -0.00013 -0.00047 -0.00167 -0.00211 1.52647 A25 0.89601 0.00026 -0.00035 0.00053 0.00017 0.89618 A26 1.00290 0.00024 -0.00376 0.00119 -0.00257 1.00033 A27 0.75157 0.00008 -0.00139 0.00118 -0.00025 0.75132 A28 0.75148 0.00020 -0.00250 0.00126 -0.00123 0.75025 A29 1.00573 0.00014 -0.00249 -0.00070 -0.00323 1.00251 A30 0.93787 0.00003 -0.00604 -0.00062 -0.00667 0.93119 A31 2.09274 -0.00035 -0.00590 0.00227 -0.00377 2.08897 A32 2.10258 -0.00026 -0.00285 -0.00308 -0.00616 2.09642 A33 2.15928 0.00055 0.00349 0.00123 0.00468 2.16396 A34 2.00870 0.00000 0.00038 -0.00033 -0.00026 2.00844 A35 2.22760 0.00066 0.00746 0.00178 0.00926 2.23687 A36 1.51248 0.00029 0.00647 -0.00272 0.00379 1.51627 A37 1.46522 0.00029 0.00916 0.00109 0.01030 1.47552 A38 1.38071 0.00061 0.01131 0.00398 0.01536 1.39607 A39 2.05629 0.00090 0.01097 0.00219 0.01315 2.06944 A40 0.80799 0.00037 0.00061 0.00176 0.00237 0.81036 A41 0.81893 0.00037 -0.00176 0.00222 0.00043 0.81937 A42 0.72513 0.00032 0.00104 -0.00054 0.00049 0.72562 A43 0.80728 0.00039 0.00064 0.00186 0.00249 0.80977 A44 0.81950 0.00034 -0.00190 0.00222 0.00028 0.81979 A45 2.21875 0.00073 0.00862 0.00261 0.01126 2.23000 A46 0.72493 0.00033 0.00110 -0.00051 0.00057 0.72551 A47 2.15080 0.00059 0.00409 0.00190 0.00597 2.15678 A48 1.49966 0.00034 0.00799 -0.00158 0.00645 1.50611 A49 1.39820 0.00052 0.00956 0.00287 0.01250 1.41069 A50 1.46063 0.00037 0.01002 0.00160 0.01166 1.47229 A51 2.07047 0.00081 0.00948 0.00132 0.01080 2.08127 A52 2.09438 -0.00035 -0.00624 0.00216 -0.00425 2.09013 A53 2.10172 -0.00022 -0.00236 -0.00316 -0.00574 2.09599 A54 2.01013 -0.00004 0.00012 -0.00047 -0.00068 2.00945 A55 0.89800 0.00025 -0.00055 0.00031 -0.00025 0.89774 A56 1.00973 0.00009 -0.00310 -0.00108 -0.00423 1.00550 A57 1.69583 0.00002 0.00059 0.00553 0.00611 1.70194 A58 1.89067 0.00009 0.00033 -0.00015 0.00015 1.89082 A59 0.75438 0.00018 -0.00281 0.00108 -0.00174 0.75264 A60 0.75266 0.00005 -0.00160 0.00112 -0.00050 0.75216 A61 2.11229 0.00022 0.00176 0.00215 0.00387 2.11616 A62 1.00798 0.00020 -0.00448 0.00072 -0.00377 1.00421 A63 0.94418 -0.00002 -0.00718 -0.00120 -0.00840 0.93579 A64 1.88742 -0.00001 -0.00298 0.00654 0.00355 1.89097 A65 1.50600 -0.00002 0.00113 0.00007 0.00123 1.50724 A66 1.70838 -0.00025 -0.00398 -0.00149 -0.00547 1.70290 A67 1.89210 0.00019 0.00202 0.00151 0.00350 1.89560 A68 1.90470 -0.00036 -0.00623 -0.00213 -0.00840 1.89630 A69 1.51111 0.00013 0.00235 0.00031 0.00267 1.51378 A70 2.13629 -0.00025 -0.00299 -0.00063 -0.00362 2.13267 A71 2.05699 0.00004 0.00015 0.00032 0.00048 2.05747 A72 2.05455 0.00014 0.00271 0.00209 0.00478 2.05933 A73 0.81266 0.00012 -0.00272 -0.00009 -0.00282 0.80984 A74 0.82620 0.00009 -0.00249 -0.00174 -0.00426 0.82194 A75 2.23484 0.00045 -0.00123 0.00082 -0.00042 2.23442 A76 0.72794 0.00015 -0.00223 -0.00053 -0.00281 0.72513 A77 2.17591 0.00006 -0.00412 -0.00788 -0.01203 2.16389 A78 1.51409 0.00029 0.00090 -0.00095 -0.00004 1.51405 A79 1.39189 0.00041 0.00981 0.00140 0.01119 1.40308 A80 1.46538 0.00037 0.00139 0.00391 0.00530 1.47068 A81 2.07113 0.00052 0.00560 -0.00049 0.00495 2.07608 A82 2.08931 -0.00015 -0.00080 0.00220 0.00137 2.09068 A83 2.09470 -0.00011 -0.00818 0.00278 -0.00540 2.08931 A84 2.00668 -0.00009 0.00751 -0.00177 0.00574 2.01242 D1 3.11704 0.00001 -0.00403 0.00103 -0.00305 3.11399 D2 0.25631 0.00033 -0.00344 -0.00581 -0.00928 0.24704 D3 2.28485 0.00041 -0.00292 -0.00309 -0.00600 2.27885 D4 1.94561 0.00025 -0.00408 -0.00292 -0.00697 1.93864 D5 -0.49554 -0.00083 -0.00604 0.00840 0.00227 -0.49327 D6 2.92692 -0.00051 -0.00545 0.00156 -0.00396 2.92296 D7 -1.32773 -0.00043 -0.00493 0.00428 -0.00068 -1.32841 D8 -1.66696 -0.00059 -0.00609 0.00445 -0.00165 -1.66862 D9 1.22323 -0.00028 -0.00135 0.00732 0.00588 1.22911 D10 -1.63750 0.00004 -0.00076 0.00048 -0.00035 -1.63784 D11 0.39104 0.00013 -0.00024 0.00320 0.00293 0.39397 D12 0.05180 -0.00004 -0.00140 0.00337 0.00196 0.05376 D13 -2.55106 0.00012 0.00171 -0.00047 0.00123 -2.54983 D14 -2.99948 0.00004 0.00061 -0.00266 -0.00203 -3.00151 D15 -2.14817 0.00008 0.00287 0.00228 0.00516 -2.14301 D16 1.99919 -0.00011 -0.00054 -0.00260 -0.00313 1.99605 D17 -3.10386 0.00012 0.00134 0.00371 0.00507 -3.09878 D18 2.73091 0.00004 0.00024 0.00153 0.00182 2.73273 D19 -2.70096 0.00008 0.00250 0.00647 0.00900 -2.69196 D20 1.44639 -0.00011 -0.00091 0.00158 0.00071 1.44710 D21 -2.08757 0.00022 0.00076 0.00395 0.00468 -2.08288 D22 -2.53599 0.00014 -0.00034 0.00176 0.00143 -2.53456 D23 -1.68468 0.00018 0.00193 0.00670 0.00861 -1.67606 D24 2.46268 -0.00002 -0.00149 0.00182 0.00032 2.46300 D25 -3.08069 -0.00053 -0.01057 -0.01095 -0.02146 -3.10214 D26 0.49817 0.00106 0.01229 -0.00788 0.00434 0.50251 D27 -1.20206 0.00003 -0.00352 -0.01190 -0.01547 -1.21752 D28 -0.22047 -0.00084 -0.01078 -0.00384 -0.01457 -0.23504 D29 -2.92480 0.00075 0.01209 -0.00076 0.01122 -2.91358 D30 1.65816 -0.00028 -0.00372 -0.00479 -0.00858 1.64958 D31 -2.25045 -0.00085 -0.01007 -0.00407 -0.01407 -2.26451 D32 1.32841 0.00074 0.01280 -0.00099 0.01173 1.34014 D33 -0.37182 -0.00029 -0.00301 -0.00502 -0.00807 -0.37989 D34 -1.91094 -0.00074 -0.00994 -0.00265 -0.01252 -1.92346 D35 1.66792 0.00085 0.01292 0.00043 0.01327 1.68119 D36 -0.03231 -0.00018 -0.00289 -0.00360 -0.00653 -0.03884 D37 -2.69556 -0.00004 0.00123 0.00366 0.00488 -2.69068 D38 -1.67613 0.00007 0.00357 0.00074 0.00430 -1.67182 D39 -2.13688 0.00006 0.00319 -0.00387 -0.00067 -2.13756 D40 1.43837 -0.00002 0.00230 0.00357 0.00588 1.44426 D41 2.45781 0.00009 0.00464 0.00065 0.00531 2.46312 D42 1.99706 0.00007 0.00427 -0.00396 0.00033 1.99739 D43 -3.09611 -0.00005 -0.00024 0.00094 0.00069 -3.09542 D44 -2.07667 0.00005 0.00211 -0.00198 0.00011 -2.07656 D45 -2.53742 0.00004 0.00173 -0.00659 -0.00487 -2.54229 D46 2.73394 -0.00015 -0.00138 0.00146 0.00009 2.73403 D47 -2.52981 -0.00005 0.00097 -0.00146 -0.00049 -2.53030 D48 -2.99056 -0.00006 0.00059 -0.00607 -0.00547 -2.99603 D49 2.41132 0.00021 0.00764 0.00307 0.01073 2.42205 D50 -2.41786 -0.00005 -0.00067 -0.00111 -0.00177 -2.41963 D51 3.13359 0.00002 0.00065 0.00061 0.00126 3.13485 D52 1.69778 0.00022 0.00711 0.00329 0.01040 1.70818 D53 -3.13140 -0.00003 -0.00120 -0.00089 -0.00209 -3.13349 D54 2.42005 0.00003 0.00012 0.00083 0.00093 2.42098 D55 -3.13863 0.00001 0.00027 -0.00010 0.00017 -3.13846 D56 -1.68462 -0.00024 -0.00804 -0.00428 -0.01233 -1.69695 D57 -2.41635 -0.00018 -0.00672 -0.00256 -0.00931 -2.42566 D58 -0.95421 0.00046 0.00420 0.00174 0.00599 -0.94822 D59 2.70786 -0.00010 -0.00343 -0.00733 -0.01080 2.69706 D60 1.69037 -0.00020 -0.00288 -0.00755 -0.01041 1.67996 D61 2.13466 -0.00007 -0.00205 -0.00159 -0.00364 2.13101 D62 -1.43498 0.00008 -0.00009 -0.00259 -0.00272 -1.43770 D63 -2.45248 -0.00003 0.00046 -0.00281 -0.00232 -2.45480 D64 -2.00819 0.00010 0.00130 0.00316 0.00444 -2.00375 D65 3.11893 -0.00014 -0.00266 -0.00497 -0.00766 3.11127 D66 2.10143 -0.00025 -0.00211 -0.00518 -0.00726 2.09417 D67 2.54572 -0.00011 -0.00127 0.00078 -0.00050 2.54522 D68 -2.71491 -0.00005 -0.00178 -0.00288 -0.00472 -2.71963 D69 2.55078 -0.00016 -0.00123 -0.00310 -0.00432 2.54645 D70 2.99507 -0.00002 -0.00040 0.00286 0.00244 2.99751 D71 -2.00659 -0.00032 -0.01072 -0.00157 -0.01235 -2.01894 D72 2.53480 -0.00003 -0.00107 0.00702 0.00595 2.54075 D73 2.98892 0.00006 0.00018 0.00643 0.00658 2.99550 D74 2.11970 -0.00001 -0.00128 0.00554 0.00426 2.12397 D75 -2.01839 -0.00001 -0.00228 0.00575 0.00346 -2.01492 D76 3.11064 0.00002 -0.00056 -0.00186 -0.00242 3.10823 D77 -2.71842 0.00011 0.00068 -0.00245 -0.00179 -2.72020 D78 2.69555 0.00004 -0.00077 -0.00334 -0.00410 2.69145 D79 -1.44254 0.00004 -0.00177 -0.00312 -0.00491 -1.44745 D80 2.09097 -0.00007 -0.00275 0.00105 -0.00169 2.08928 D81 2.54509 0.00002 -0.00150 0.00045 -0.00106 2.54403 D82 1.67587 -0.00004 -0.00296 -0.00043 -0.00338 1.67249 D83 -2.46222 -0.00004 -0.00396 -0.00022 -0.00418 -2.46640 D84 -1.99540 -0.00030 -0.01106 -0.00255 -0.01366 -2.00906 D85 -0.96906 0.00052 0.00575 0.00271 0.00852 -0.96054 D86 0.39421 0.00024 0.00116 0.00311 0.00430 0.39851 D87 0.05768 0.00013 0.00060 0.00143 0.00208 0.05976 D88 1.22711 -0.00011 0.00123 0.00962 0.01089 1.23800 D89 -1.62527 0.00016 0.00127 0.00214 0.00347 -1.62180 D90 2.24894 0.00091 0.01057 0.00419 0.01468 2.26362 D91 1.91241 0.00080 0.01002 0.00251 0.01246 1.92487 D92 3.08184 0.00056 0.01065 0.01070 0.02127 3.10311 D93 0.22946 0.00082 0.01069 0.00322 0.01385 0.24331 D94 -1.32371 -0.00072 -0.01305 0.00020 -0.01279 -1.33650 D95 -1.66024 -0.00083 -0.01360 -0.00149 -0.01501 -1.67524 D96 -0.49081 -0.00107 -0.01297 0.00670 -0.00620 -0.49700 D97 2.94000 -0.00081 -0.01294 -0.00078 -0.01362 2.92638 D98 -0.37741 -0.00013 -0.00072 -0.00402 -0.00470 -0.38210 D99 -2.26901 -0.00047 0.00213 0.00191 0.00404 -2.26496 D100 1.34369 0.00039 0.00371 -0.00532 -0.00157 1.34212 D101 -0.03484 0.00002 0.00036 -0.00439 -0.00400 -0.03884 D102 -1.92643 -0.00032 0.00322 0.00154 0.00474 -1.92170 D103 1.68626 0.00054 0.00479 -0.00569 -0.00088 1.68538 D104 -1.22148 0.00032 0.00152 -0.00706 -0.00545 -1.22693 D105 -3.11308 -0.00002 0.00437 -0.00112 0.00329 -3.10979 D106 0.49961 0.00084 0.00595 -0.00835 -0.00232 0.49729 D107 1.63128 0.00004 0.00109 0.00014 0.00130 1.63258 D108 -0.26032 -0.00029 0.00394 0.00607 0.01004 -0.25027 D109 -2.93081 0.00056 0.00552 -0.00115 0.00443 -2.92638 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.027845 0.001800 NO RMS Displacement 0.004593 0.001200 NO Predicted change in Energy=-1.362179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085028 2.597620 0.640492 2 6 0 2.861720 2.016811 -0.344288 3 1 0 2.001436 2.126744 1.602247 4 1 0 1.924771 3.658489 0.634677 5 6 0 2.977780 2.563626 -1.608374 6 1 0 3.175623 0.997036 -0.204846 7 1 0 3.563475 2.059155 -2.354738 8 1 0 2.877754 3.622920 -1.748081 9 6 0 0.078822 2.150032 -0.143572 10 6 0 0.197015 2.705918 -1.403052 11 1 0 -0.503569 2.650741 0.607800 12 1 0 0.177652 1.089586 -0.012056 13 6 0 0.969182 2.128470 -2.393309 14 1 0 -0.104796 3.730888 -1.531152 15 1 0 1.057194 2.609232 -3.349792 16 1 0 1.120049 1.066299 -2.398378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382166 0.000000 3 H 1.074097 2.131003 0.000000 4 H 1.072922 2.128698 1.813371 0.000000 5 C 2.419826 1.382168 3.384110 2.709027 0.000000 6 H 2.113258 1.076067 2.433216 3.058229 2.112637 7 H 3.383364 2.129827 4.254676 3.765610 1.074518 8 H 2.717524 2.133185 3.772423 2.566511 1.073139 9 C 2.199990 2.793306 2.597089 2.507717 3.274242 10 C 2.784312 2.948983 3.552914 2.836348 2.791963 11 H 2.589348 3.554365 2.745641 2.629280 4.127809 12 H 2.517551 2.859081 2.647235 3.173318 3.544254 13 C 3.266368 2.791533 4.126744 3.524600 2.199988 14 H 3.285676 3.625869 4.102155 2.969039 3.297081 15 H 4.120551 3.555325 5.064294 4.210656 2.592927 16 H 3.537069 2.855902 4.231593 4.070190 2.513415 6 7 8 9 10 6 H 0.000000 7 H 2.429107 0.000000 8 H 3.060321 1.812072 0.000000 9 C 3.305046 4.127993 3.546530 0.000000 10 C 3.637042 3.557676 2.854172 1.381763 0.000000 11 H 4.114801 5.066306 4.234224 1.074452 2.130115 12 H 3.005588 4.229896 4.089268 1.073130 2.132551 13 C 3.307249 2.595506 2.508455 2.419612 1.382135 14 H 4.471486 4.114511 2.992377 2.111445 1.076134 15 H 4.120389 2.752120 2.628208 3.383478 2.130505 16 H 3.006952 2.637801 3.169971 2.709757 2.128618 11 12 13 14 15 11 H 0.000000 12 H 1.812592 0.000000 13 C 3.383551 2.715910 0.000000 14 H 2.429167 3.060050 2.112933 0.000000 15 H 4.254437 3.771392 1.074122 2.432239 0.000000 16 H 3.766125 2.565772 1.072844 3.058163 1.813775 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 -1.050833 -1.222332 -0.255940 2 6 0 -1.444835 -0.019795 0.299983 3 1 0 -1.328431 -2.145990 0.216796 4 1 0 -0.866611 -1.285334 -1.311048 5 6 0 -1.087959 1.197201 -0.249516 6 1 0 -1.818792 -0.027668 1.308949 7 1 0 -1.385771 2.108256 0.236157 8 1 0 -0.912548 1.280758 -1.304919 9 6 0 1.088364 -1.196067 0.256990 10 6 0 1.441889 0.017282 -0.301647 11 1 0 1.381196 -2.110589 -0.225033 12 1 0 0.916942 -1.272377 1.313589 13 6 0 1.054163 1.223297 0.251067 14 1 0 1.800681 0.018783 -1.316206 15 1 0 1.326062 2.143486 -0.231697 16 1 0 0.882537 1.293158 1.307787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542592 3.6597907 2.3246896 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 227.5785218407 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) = -231.615133163 A.U. after 11 cycles Convg = 0.5069D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009335703 -0.002496450 -0.005051578 2 6 -0.001034103 0.000227608 -0.000206829 3 1 -0.000042543 0.000435279 0.000311759 4 1 -0.000000182 -0.000080683 0.000389939 5 6 -0.010604651 -0.002724934 -0.003644773 6 1 -0.000318915 -0.000087918 -0.000089608 7 1 0.000258263 0.000605228 -0.000033275 8 1 -0.000037282 -0.000252923 0.000387294 9 6 0.010657227 0.002965364 0.003754037 10 6 0.001078187 -0.000046385 0.000176401 11 1 -0.000409999 -0.000635582 -0.000060260 12 1 0.000184169 0.000245656 -0.000231171 13 6 0.009491500 0.002452749 0.005067419 14 1 -0.000033644 -0.000039023 -0.000099098 15 1 -0.000049704 -0.000581756 -0.000355379 16 1 0.000197379 0.000013771 -0.000314878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657227 RMS 0.003276289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002258280 RMS 0.000478172 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.65D-04 DEPred=-1.36D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4000D+00 3.3396D-01 Trust test= 1.21D+00 RLast= 1.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01407 0.01520 0.01810 0.01912 0.02433 Eigenvalues --- 0.03167 0.03345 0.03833 0.04068 0.04117 Eigenvalues --- 0.04349 0.04654 0.04707 0.05184 0.05462 Eigenvalues --- 0.05548 0.05937 0.06320 0.06565 0.06619 Eigenvalues --- 0.07193 0.08274 0.09398 0.09817 0.10033 Eigenvalues --- 0.10755 0.25861 0.25979 0.26135 0.26327 Eigenvalues --- 0.27605 0.28119 0.29180 0.29475 0.31884 Eigenvalues --- 0.32410 0.33188 0.36499 0.36527 0.37991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.01032983D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70263 -1.16473 0.46209 Iteration 1 RMS(Cart)= 0.00235354 RMS(Int)= 0.00003128 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00003022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003022 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61191 0.00022 -0.00166 0.00006 -0.00158 2.61033 R2 2.02975 0.00063 0.00041 -0.00012 0.00029 2.03004 R3 2.02753 0.00035 0.00005 0.00008 0.00009 2.02761 R4 4.15738 -0.00225 0.00001 0.00000 0.00002 4.15739 R5 5.26159 -0.00134 0.00237 -0.00065 0.00172 5.26331 R6 4.89316 -0.00119 0.00059 0.00504 0.00561 4.89877 R7 4.75748 -0.00120 0.00210 -0.00003 0.00209 4.75957 R8 2.61192 0.00030 -0.00144 0.00014 -0.00128 2.61064 R9 2.03347 -0.00002 -0.00035 0.00027 -0.00008 2.03339 R10 5.27858 -0.00148 -0.01305 0.00185 -0.01118 5.26740 R11 5.57277 -0.00091 -0.00898 0.00161 -0.00737 5.56541 R12 5.40288 -0.00081 -0.01429 0.00007 -0.01422 5.38866 R13 5.27523 -0.00139 0.00136 -0.00183 -0.00048 5.27476 R14 5.39687 -0.00055 0.00011 -0.00166 -0.00158 5.39529 R15 4.90779 -0.00126 0.00127 0.00014 0.00143 4.90921 R16 4.73890 -0.00115 0.00112 0.00194 0.00310 4.74199 R17 5.35992 -0.00046 0.00285 0.00150 0.00430 5.36422 R18 2.03055 0.00045 -0.00073 0.00022 -0.00051 2.03004 R19 2.02794 0.00018 -0.00073 0.00026 -0.00051 2.02743 R20 5.27604 -0.00145 -0.01280 0.00214 -0.01064 5.26540 R21 4.15738 -0.00226 0.00000 0.00000 0.00001 4.15739 R22 4.89992 -0.00123 0.00181 0.00062 0.00244 4.90236 R23 4.74967 -0.00118 0.00029 0.00094 0.00125 4.75092 R24 4.90480 -0.00126 -0.00050 0.00382 0.00331 4.90810 R25 5.39360 -0.00075 -0.01381 0.00103 -0.01278 5.38082 R26 4.74029 -0.00115 0.00298 0.00151 0.00450 4.74480 R27 2.61115 0.00032 -0.00134 0.00021 -0.00110 2.61006 R28 2.03042 0.00041 -0.00074 0.00026 -0.00049 2.02993 R29 2.02792 0.00025 -0.00069 0.00028 -0.00046 2.02747 R30 2.61186 0.00025 -0.00170 0.00005 -0.00163 2.61023 R31 2.03360 -0.00002 -0.00029 0.00023 -0.00006 2.03354 R32 2.02980 0.00059 0.00028 -0.00006 0.00022 2.03001 R33 2.02738 0.00042 0.00008 0.00010 0.00014 2.02752 A1 2.09149 -0.00014 0.00142 0.00088 0.00230 2.09379 A2 2.08929 0.00011 0.00151 0.00029 0.00183 2.09112 A3 2.16687 0.00035 -0.00611 0.00035 -0.00576 2.16112 A4 2.01163 -0.00034 -0.00076 -0.00216 -0.00294 2.00869 A5 2.24141 0.00046 -0.00003 0.00031 0.00029 2.24169 A6 1.51326 0.00013 -0.00054 -0.00090 -0.00142 1.51184 A7 1.48120 0.00018 0.00207 0.00121 0.00327 1.48447 A8 1.40030 0.00024 0.00178 0.00195 0.00371 1.40401 A9 2.06884 0.00056 0.00036 0.00122 0.00162 2.07046 A10 0.81213 0.00031 -0.00041 0.00014 -0.00026 0.81187 A11 0.82210 0.00030 -0.00140 -0.00021 -0.00158 0.82052 A12 0.72516 0.00028 -0.00059 -0.00055 -0.00112 0.72404 A13 2.13242 -0.00021 -0.00079 -0.00087 -0.00169 2.13073 A14 2.05990 0.00006 0.00163 -0.00029 0.00135 2.06124 A15 1.69632 -0.00008 0.00429 -0.00085 0.00345 1.69977 A16 1.88558 0.00000 0.00492 -0.00078 0.00415 1.88974 A17 2.05889 0.00004 0.00029 0.00096 0.00125 2.06014 A18 1.70167 -0.00011 -0.00113 0.00016 -0.00097 1.70071 A19 1.88958 -0.00011 -0.00129 -0.00009 -0.00136 1.88822 A20 1.90341 0.00004 0.00060 -0.00087 -0.00028 1.90313 A21 2.13125 0.00009 0.00048 -0.00072 -0.00024 2.13101 A22 1.52223 -0.00008 -0.00023 -0.00086 -0.00111 1.52113 A23 1.90794 0.00003 -0.00125 -0.00043 -0.00168 1.90626 A24 1.52647 -0.00012 -0.00118 -0.00058 -0.00180 1.52468 A25 0.89618 0.00031 0.00035 -0.00021 0.00014 0.89633 A26 1.00033 0.00037 0.00063 -0.00016 0.00049 1.00082 A27 0.75132 0.00019 0.00073 -0.00038 0.00038 0.75170 A28 0.75025 0.00025 0.00075 0.00008 0.00084 0.75110 A29 1.00251 0.00028 -0.00065 -0.00070 -0.00134 1.00117 A30 0.93119 0.00025 -0.00077 -0.00078 -0.00155 0.92964 A31 2.08897 -0.00015 0.00118 0.00144 0.00267 2.09163 A32 2.09642 -0.00015 -0.00247 -0.00154 -0.00386 2.09256 A33 2.16396 0.00042 0.00103 -0.00097 0.00003 2.16399 A34 2.00844 -0.00013 -0.00043 -0.00081 -0.00107 2.00737 A35 2.23687 0.00052 0.00167 0.00197 0.00359 2.24045 A36 1.51627 0.00016 -0.00153 0.00045 -0.00109 1.51518 A37 1.47552 0.00014 0.00129 0.00300 0.00426 1.47978 A38 1.39607 0.00034 0.00346 0.00225 0.00569 1.40176 A39 2.06944 0.00065 0.00212 0.00085 0.00297 2.07241 A40 0.81036 0.00035 0.00127 -0.00005 0.00121 0.81157 A41 0.81937 0.00039 0.00145 -0.00018 0.00128 0.82064 A42 0.72562 0.00029 -0.00033 -0.00062 -0.00095 0.72466 A43 0.80977 0.00035 0.00134 0.00001 0.00134 0.81111 A44 0.81979 0.00037 0.00143 -0.00023 0.00122 0.82100 A45 2.23000 0.00056 0.00232 0.00267 0.00494 2.23494 A46 0.72551 0.00029 -0.00031 -0.00067 -0.00098 0.72453 A47 2.15678 0.00045 0.00154 -0.00040 0.00112 2.15789 A48 1.50611 0.00020 -0.00065 0.00139 0.00073 1.50684 A49 1.41069 0.00028 0.00258 0.00105 0.00361 1.41431 A50 1.47229 0.00019 0.00170 0.00343 0.00509 1.47738 A51 2.08127 0.00058 0.00144 -0.00022 0.00122 2.08249 A52 2.09013 -0.00016 0.00106 0.00133 0.00244 2.09258 A53 2.09599 -0.00013 -0.00250 -0.00149 -0.00384 2.09214 A54 2.00945 -0.00015 -0.00055 -0.00092 -0.00129 2.00816 A55 0.89774 0.00029 0.00018 -0.00033 -0.00016 0.89758 A56 1.00550 0.00024 -0.00096 -0.00095 -0.00190 1.00360 A57 1.70194 -0.00011 0.00391 -0.00134 0.00256 1.70451 A58 1.89082 0.00011 -0.00011 0.00090 0.00079 1.89162 A59 0.75264 0.00022 0.00060 -0.00014 0.00047 0.75311 A60 0.75216 0.00017 0.00068 -0.00047 0.00024 0.75240 A61 2.11616 0.00017 0.00158 0.00046 0.00204 2.11819 A62 1.00421 0.00033 0.00026 -0.00050 -0.00024 1.00397 A63 0.93579 0.00021 -0.00124 -0.00118 -0.00243 0.93335 A64 1.89097 -0.00004 0.00443 -0.00127 0.00316 1.89414 A65 1.50724 -0.00002 0.00013 0.00093 0.00103 1.50826 A66 1.70290 -0.00012 -0.00126 0.00002 -0.00123 1.70167 A67 1.89560 0.00011 0.00115 -0.00027 0.00088 1.89648 A68 1.89630 -0.00016 -0.00186 -0.00067 -0.00252 1.89378 A69 1.51378 0.00000 0.00035 -0.00021 0.00013 1.51392 A70 2.13267 -0.00022 -0.00060 -0.00095 -0.00157 2.13110 A71 2.05747 0.00005 0.00024 0.00107 0.00130 2.05877 A72 2.05933 0.00007 0.00160 -0.00021 0.00139 2.06072 A73 0.80984 0.00033 -0.00022 0.00035 0.00014 0.80998 A74 0.82194 0.00028 -0.00137 -0.00020 -0.00154 0.82040 A75 2.23442 0.00049 0.00050 0.00079 0.00130 2.23572 A76 0.72513 0.00028 -0.00053 -0.00055 -0.00105 0.72408 A77 2.16389 0.00038 -0.00578 0.00068 -0.00511 2.15877 A78 1.51405 0.00015 -0.00061 -0.00105 -0.00163 1.51242 A79 1.40308 0.00019 0.00150 0.00161 0.00311 1.40619 A80 1.47068 0.00024 0.00282 0.00192 0.00474 1.47542 A81 2.07608 0.00050 -0.00016 0.00055 0.00044 2.07653 A82 2.09068 -0.00015 0.00148 0.00087 0.00234 2.09302 A83 2.08931 0.00013 0.00152 0.00035 0.00188 2.09119 A84 2.01242 -0.00036 -0.00084 -0.00213 -0.00299 2.00943 D1 3.11399 0.00010 0.00047 0.00164 0.00210 3.11609 D2 0.24704 0.00055 -0.00429 0.00233 -0.00198 0.24506 D3 2.27885 0.00056 -0.00232 0.00113 -0.00118 2.27767 D4 1.93864 0.00044 -0.00225 0.00107 -0.00120 1.93744 D5 -0.49327 -0.00089 0.00551 -0.00130 0.00421 -0.48906 D6 2.92296 -0.00045 0.00075 -0.00061 0.00014 2.92310 D7 -1.32841 -0.00044 0.00272 -0.00181 0.00093 -1.32748 D8 -1.66862 -0.00056 0.00279 -0.00187 0.00091 -1.66771 D9 1.22911 -0.00025 0.00501 0.00187 0.00684 1.23595 D10 -1.63784 0.00020 0.00025 0.00256 0.00277 -1.63508 D11 0.39397 0.00021 0.00222 0.00136 0.00356 0.39753 D12 0.05376 0.00009 0.00228 0.00130 0.00354 0.05730 D13 -2.54983 0.00000 -0.00025 -0.00240 -0.00265 -2.55248 D14 -3.00151 -0.00006 -0.00182 -0.00276 -0.00461 -3.00612 D15 -2.14301 -0.00005 0.00176 -0.00185 -0.00008 -2.14309 D16 1.99605 -0.00011 -0.00185 -0.00131 -0.00316 1.99289 D17 -3.09878 0.00003 0.00270 0.00116 0.00384 -3.09494 D18 2.73273 -0.00003 0.00112 0.00080 0.00188 2.73461 D19 -2.69196 -0.00002 0.00470 0.00171 0.00641 -2.68555 D20 1.44710 -0.00008 0.00109 0.00225 0.00333 1.45043 D21 -2.08288 0.00012 0.00280 0.00039 0.00317 -2.07971 D22 -2.53456 0.00005 0.00122 0.00003 0.00122 -2.53334 D23 -1.67606 0.00007 0.00480 0.00094 0.00575 -1.67031 D24 2.46300 0.00000 0.00119 0.00148 0.00266 2.46566 D25 -3.10214 -0.00021 -0.00822 -0.00268 -0.01093 -3.11307 D26 0.50251 0.00088 -0.00493 -0.00026 -0.00516 0.49734 D27 -1.21752 0.00023 -0.00858 -0.00153 -0.01010 -1.22763 D28 -0.23504 -0.00065 -0.00325 -0.00355 -0.00684 -0.24188 D29 -2.91358 0.00043 0.00004 -0.00113 -0.00108 -2.91465 D30 1.64958 -0.00022 -0.00361 -0.00241 -0.00602 1.64356 D31 -2.26451 -0.00065 -0.00335 -0.00300 -0.00638 -2.27089 D32 1.34014 0.00044 -0.00006 -0.00058 -0.00062 1.33952 D33 -0.37989 -0.00022 -0.00372 -0.00185 -0.00556 -0.38545 D34 -1.92346 -0.00051 -0.00235 -0.00285 -0.00523 -1.92869 D35 1.68119 0.00057 0.00094 -0.00043 0.00054 1.68173 D36 -0.03884 -0.00008 -0.00272 -0.00170 -0.00440 -0.04324 D37 -2.69068 -0.00007 0.00263 0.00156 0.00419 -2.68649 D38 -1.67182 -0.00002 0.00070 0.00068 0.00141 -1.67041 D39 -2.13756 -0.00006 -0.00255 -0.00199 -0.00457 -2.14212 D40 1.44426 -0.00008 0.00264 0.00073 0.00337 1.44763 D41 2.46312 -0.00003 0.00072 -0.00014 0.00059 2.46371 D42 1.99739 -0.00007 -0.00254 -0.00281 -0.00539 1.99200 D43 -3.09542 -0.00001 0.00064 0.00078 0.00142 -3.09400 D44 -2.07656 0.00004 -0.00129 -0.00009 -0.00136 -2.07792 D45 -2.54229 0.00000 -0.00454 -0.00276 -0.00734 -2.54963 D46 2.73403 -0.00006 0.00096 0.00055 0.00150 2.73552 D47 -2.53030 -0.00001 -0.00097 -0.00032 -0.00128 -2.53158 D48 -2.99603 -0.00005 -0.00422 -0.00299 -0.00726 -3.00329 D49 2.42205 -0.00002 0.00258 -0.00057 0.00202 2.42407 D50 -2.41963 -0.00002 -0.00081 -0.00206 -0.00286 -2.42249 D51 3.13485 0.00001 0.00046 0.00050 0.00096 3.13581 D52 1.70818 -0.00002 0.00270 0.00084 0.00354 1.71172 D53 -3.13349 -0.00002 -0.00069 -0.00065 -0.00134 -3.13484 D54 2.42098 0.00001 0.00057 0.00191 0.00248 2.42346 D55 -3.13846 0.00000 -0.00006 -0.00024 -0.00029 -3.13875 D56 -1.69695 0.00000 -0.00345 -0.00173 -0.00518 -1.70213 D57 -2.42566 0.00004 -0.00218 0.00083 -0.00135 -2.42701 D58 -0.94822 0.00040 0.00149 0.00173 0.00321 -0.94501 D59 2.69706 0.00001 -0.00536 -0.00207 -0.00743 2.68963 D60 1.67996 -0.00008 -0.00544 -0.00120 -0.00665 1.67331 D61 2.13101 0.00006 -0.00123 0.00269 0.00146 2.13247 D62 -1.43770 0.00005 -0.00185 -0.00298 -0.00483 -1.44253 D63 -2.45480 -0.00004 -0.00193 -0.00212 -0.00405 -2.45885 D64 -2.00375 0.00010 0.00228 0.00178 0.00406 -1.99969 D65 3.11127 -0.00005 -0.00365 -0.00213 -0.00577 3.10551 D66 2.09417 -0.00014 -0.00373 -0.00126 -0.00499 2.08918 D67 2.54522 -0.00001 0.00047 0.00263 0.00312 2.54834 D68 -2.71963 0.00002 -0.00216 -0.00180 -0.00393 -2.72356 D69 2.54645 -0.00007 -0.00224 -0.00094 -0.00315 2.54330 D70 2.99751 0.00007 0.00197 0.00296 0.00495 3.00246 D71 -2.01894 0.00006 -0.00172 0.00046 -0.00121 -2.02015 D72 2.54075 0.00000 0.00488 0.00285 0.00775 2.54850 D73 2.99550 0.00004 0.00451 0.00300 0.00755 3.00306 D74 2.12397 0.00009 0.00383 0.00304 0.00690 2.13086 D75 -2.01492 0.00012 0.00391 0.00415 0.00809 -2.00684 D76 3.10823 -0.00002 -0.00133 -0.00175 -0.00309 3.10514 D77 -2.72020 0.00002 -0.00170 -0.00160 -0.00329 -2.72349 D78 2.69145 0.00007 -0.00238 -0.00156 -0.00394 2.68750 D79 -1.44745 0.00010 -0.00230 -0.00046 -0.00276 -1.45020 D80 2.08928 -0.00006 0.00060 -0.00095 -0.00038 2.08890 D81 2.54403 -0.00001 0.00023 -0.00081 -0.00058 2.54345 D82 1.67249 0.00003 -0.00045 -0.00076 -0.00123 1.67126 D83 -2.46640 0.00006 -0.00037 0.00034 -0.00005 -2.46644 D84 -2.00906 0.00006 -0.00242 -0.00027 -0.00264 -2.01170 D85 -0.96054 0.00045 0.00226 0.00277 0.00502 -0.95552 D86 0.39851 0.00018 0.00227 0.00041 0.00267 0.40118 D87 0.05976 0.00005 0.00107 0.00008 0.00113 0.06090 D88 1.23800 -0.00029 0.00685 -0.00011 0.00674 1.24474 D89 -1.62180 0.00011 0.00161 0.00028 0.00189 -1.61991 D90 2.26362 0.00069 0.00345 0.00325 0.00675 2.27037 D91 1.92487 0.00056 0.00225 0.00292 0.00522 1.93009 D92 3.10311 0.00022 0.00804 0.00274 0.01082 3.11393 D93 0.24331 0.00062 0.00280 0.00313 0.00598 0.24929 D94 -1.33650 -0.00042 -0.00052 0.00037 -0.00016 -1.33666 D95 -1.67524 -0.00055 -0.00172 0.00004 -0.00170 -1.67695 D96 -0.49700 -0.00089 0.00407 -0.00015 0.00390 -0.49310 D97 2.92638 -0.00049 -0.00117 0.00024 -0.00094 2.92544 D98 -0.38210 -0.00021 -0.00283 -0.00233 -0.00515 -0.38725 D99 -2.26496 -0.00060 0.00146 -0.00213 -0.00067 -2.26564 D100 1.34212 0.00041 -0.00351 0.00063 -0.00289 1.33922 D101 -0.03884 -0.00011 -0.00305 -0.00251 -0.00553 -0.04437 D102 -1.92170 -0.00050 0.00124 -0.00232 -0.00106 -1.92275 D103 1.68538 0.00051 -0.00373 0.00045 -0.00328 1.68210 D104 -1.22693 0.00028 -0.00482 -0.00201 -0.00679 -1.23373 D105 -3.10979 -0.00011 -0.00053 -0.00181 -0.00232 -3.11211 D106 0.49729 0.00090 -0.00550 0.00096 -0.00454 0.49275 D107 1.63258 -0.00013 0.00021 -0.00220 -0.00196 1.63062 D108 -0.25027 -0.00052 0.00450 -0.00201 0.00251 -0.24776 D109 -2.92638 0.00050 -0.00047 0.00076 0.00029 -2.92609 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.885450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087589 2.598877 0.641349 2 6 0 2.858907 2.014728 -0.344503 3 1 0 2.002843 2.130482 1.604384 4 1 0 1.929152 3.660068 0.636023 5 6 0 2.974687 2.563345 -1.607091 6 1 0 3.171015 0.994339 -0.205844 7 1 0 3.563381 2.064746 -2.354653 8 1 0 2.874587 3.623126 -1.740859 9 6 0 0.082063 2.151510 -0.144602 10 6 0 0.199560 2.707659 -1.403394 11 1 0 -0.504057 2.646904 0.607022 12 1 0 0.181060 1.090761 -0.017708 13 6 0 0.967157 2.126608 -2.393896 14 1 0 -0.102310 3.732469 -1.532370 15 1 0 1.055713 2.603617 -3.352336 16 1 0 1.117785 1.064327 -2.397946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381327 0.000000 3 H 1.074249 2.131761 0.000000 4 H 1.072967 2.129089 1.811846 0.000000 5 C 2.417372 1.381490 3.383108 2.706936 0.000000 6 H 2.113312 1.076026 2.435646 3.058934 2.112775 7 H 3.382201 2.130607 4.256004 3.762964 1.074249 8 H 2.709865 2.130023 3.765444 2.558277 1.072869 9 C 2.199998 2.787389 2.597843 2.509355 3.267377 10 C 2.785222 2.945086 3.554109 2.838626 2.786332 11 H 2.592318 3.551700 2.746993 2.635877 4.124432 12 H 2.518655 2.851557 2.651621 3.175615 3.535391 13 C 3.269728 2.791281 4.130242 3.529496 2.199994 14 H 3.287210 3.623599 4.103323 2.972207 3.292468 15 H 4.124841 3.556032 5.068529 4.217345 2.594217 16 H 3.540152 2.855065 4.235405 4.074452 2.514078 6 7 8 9 10 6 H 0.000000 7 H 2.432509 0.000000 8 H 3.058539 1.811002 0.000000 9 C 3.299155 4.124491 3.537214 0.000000 10 C 3.633061 3.554366 2.847408 1.381182 0.000000 11 H 4.110703 5.065025 4.228569 1.074193 2.130855 12 H 2.997419 4.224932 4.078874 1.072890 2.129513 13 C 3.305540 2.597257 2.510838 2.417300 1.381275 14 H 4.468969 4.110321 2.986192 2.111712 1.076103 15 H 4.118822 2.752118 2.635253 3.382596 2.131243 16 H 3.004324 2.642660 3.172628 2.707813 2.129040 11 12 13 14 15 11 H 0.000000 12 H 1.811424 0.000000 13 C 3.382409 2.708727 0.000000 14 H 2.432458 3.058288 2.113002 0.000000 15 H 4.255734 3.764770 1.074237 2.434666 0.000000 16 H 3.763610 2.558063 1.072915 3.058895 1.812216 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 -1.072688 -1.205800 -0.255417 2 6 0 -1.442213 0.002563 0.302592 3 1 0 -1.364025 -2.126007 0.216126 4 1 0 -0.891646 -1.272828 -1.310874 5 6 0 -1.066566 1.211558 -0.250340 6 1 0 -1.814023 0.001947 1.312339 7 1 0 -1.351986 2.129962 0.228284 8 1 0 -0.892270 1.285445 -1.306376 9 6 0 1.066876 -1.210656 0.256669 10 6 0 1.439751 -0.004649 -0.303844 11 1 0 1.348307 -2.131843 -0.218833 12 1 0 0.896115 -1.278550 1.313704 13 6 0 1.075494 1.206622 0.251187 14 1 0 1.798608 -0.009304 -1.318338 15 1 0 1.361854 2.123858 -0.229087 16 1 0 0.905136 1.279491 1.307981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5591686 3.6632683 2.3283775 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 227.6854944177 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) = -231.615169556 A.U. after 10 cycles Convg = 0.8094D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010292528 -0.002477194 -0.004332838 2 6 -0.000022383 -0.000024800 -0.000094939 3 1 0.000040875 0.000198294 0.000099351 4 1 0.000090054 -0.000080399 0.000099295 5 6 -0.010093811 -0.002376214 -0.003941524 6 1 -0.000348824 -0.000090204 -0.000041173 7 1 0.000137271 0.000225112 -0.000132413 8 1 -0.000163777 -0.000014021 0.000077167 9 6 0.010137136 0.002535650 0.004017118 10 6 0.000079803 0.000236826 0.000094754 11 1 -0.000253053 -0.000244069 0.000061112 12 1 0.000294899 0.000022329 0.000054876 13 6 0.010391385 0.002405453 0.004366020 14 1 0.000047594 -0.000028669 -0.000127334 15 1 -0.000117939 -0.000323132 -0.000160890 16 1 0.000073298 0.000035040 -0.000038582 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391385 RMS 0.003268755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002333068 RMS 0.000484127 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.64D-05 DEPred=-1.89D-05 R= 1.93D+00 SS= 1.41D+00 RLast= 5.72D-02 DXNew= 2.4000D+00 1.7166D-01 Trust test= 1.93D+00 RLast= 5.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00978 0.01428 0.01815 0.01919 0.02457 Eigenvalues --- 0.03325 0.03470 0.03839 0.04066 0.04108 Eigenvalues --- 0.04354 0.04645 0.04701 0.05183 0.05460 Eigenvalues --- 0.05557 0.05931 0.06246 0.06422 0.06578 Eigenvalues --- 0.07181 0.07823 0.09389 0.09648 0.09865 Eigenvalues --- 0.10662 0.25818 0.26097 0.26216 0.26314 Eigenvalues --- 0.27592 0.28025 0.29181 0.29305 0.31718 Eigenvalues --- 0.32394 0.33173 0.36521 0.36528 0.38133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.37814519D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06615 -1.60624 0.85299 -0.31290 Iteration 1 RMS(Cart)= 0.00147412 RMS(Int)= 0.00001810 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001776 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61033 0.00061 -0.00057 0.00032 -0.00027 2.61006 R2 2.03004 0.00058 0.00004 0.00002 0.00007 2.03010 R3 2.02761 0.00037 0.00001 0.00004 0.00008 2.02769 R4 4.15739 -0.00233 0.00001 0.00000 0.00000 4.15740 R5 5.26331 -0.00122 -0.00055 0.00001 -0.00054 5.26276 R6 4.89877 -0.00128 0.00479 0.00056 0.00534 4.90412 R7 4.75957 -0.00128 -0.00050 -0.00181 -0.00232 4.75725 R8 2.61064 0.00066 -0.00035 0.00012 -0.00024 2.61039 R9 2.03339 -0.00002 0.00018 -0.00029 -0.00011 2.03328 R10 5.26740 -0.00121 -0.00164 -0.00040 -0.00205 5.26535 R11 5.56541 -0.00067 -0.00134 -0.00039 -0.00174 5.56366 R12 5.38866 -0.00059 -0.00487 -0.00267 -0.00754 5.38112 R13 5.27476 -0.00126 -0.00204 -0.00084 -0.00288 5.27188 R14 5.39529 -0.00057 -0.00241 -0.00326 -0.00564 5.38965 R15 4.90921 -0.00137 0.00062 0.00041 0.00102 4.91024 R16 4.74199 -0.00116 0.00158 0.00013 0.00171 4.74370 R17 5.36422 -0.00049 0.00154 -0.00093 0.00064 5.36487 R18 2.03004 0.00062 0.00003 0.00000 0.00004 2.03008 R19 2.02743 0.00040 -0.00002 0.00012 0.00012 2.02755 R20 5.26540 -0.00117 -0.00128 -0.00023 -0.00152 5.26388 R21 4.15739 -0.00233 0.00001 0.00000 0.00000 4.15739 R22 4.90236 -0.00133 0.00128 0.00090 0.00217 4.90453 R23 4.75092 -0.00119 0.00037 -0.00060 -0.00024 4.75068 R24 4.90810 -0.00133 0.00329 -0.00021 0.00308 4.91119 R25 5.38082 -0.00053 -0.00378 -0.00208 -0.00585 5.37497 R26 4.74480 -0.00122 0.00128 -0.00076 0.00050 4.74530 R27 2.61006 0.00067 -0.00024 0.00019 -0.00006 2.60999 R28 2.02993 0.00059 0.00006 0.00001 0.00008 2.03001 R29 2.02747 0.00045 0.00000 0.00008 0.00011 2.02758 R30 2.61023 0.00064 -0.00057 0.00032 -0.00026 2.60997 R31 2.03354 -0.00003 0.00016 -0.00029 -0.00014 2.03340 R32 2.03001 0.00056 0.00006 0.00001 0.00008 2.03009 R33 2.02752 0.00042 0.00005 0.00001 0.00008 2.02759 A1 2.09379 -0.00018 0.00142 0.00014 0.00156 2.09535 A2 2.09112 -0.00009 0.00131 -0.00087 0.00043 2.09155 A3 2.16112 0.00045 -0.00117 -0.00036 -0.00154 2.15958 A4 2.00869 -0.00013 -0.00303 0.00074 -0.00228 2.00641 A5 2.24169 0.00052 0.00043 0.00029 0.00070 2.24240 A6 1.51184 0.00013 -0.00118 0.00007 -0.00111 1.51073 A7 1.48447 0.00011 0.00187 0.00028 0.00216 1.48663 A8 1.40401 0.00028 0.00197 0.00057 0.00255 1.40656 A9 2.07046 0.00065 0.00106 0.00038 0.00142 2.07188 A10 0.81187 0.00040 0.00022 0.00003 0.00024 0.81211 A11 0.82052 0.00041 -0.00047 0.00018 -0.00030 0.82022 A12 0.72404 0.00036 -0.00060 0.00013 -0.00048 0.72355 A13 2.13073 -0.00020 -0.00100 -0.00038 -0.00137 2.12937 A14 2.06124 0.00002 0.00001 0.00001 0.00002 2.06126 A15 1.69977 -0.00007 0.00031 0.00023 0.00054 1.70031 A16 1.88974 -0.00006 0.00077 0.00004 0.00080 1.89054 A17 2.06014 0.00006 0.00110 0.00036 0.00147 2.06161 A18 1.70071 -0.00006 0.00007 0.00011 0.00018 1.70088 A19 1.88822 -0.00003 -0.00015 0.00044 0.00028 1.88850 A20 1.90313 0.00004 -0.00084 -0.00055 -0.00139 1.90174 A21 2.13101 0.00012 -0.00065 -0.00054 -0.00119 2.12982 A22 1.52113 -0.00011 -0.00111 -0.00071 -0.00180 1.51932 A23 1.90626 0.00005 -0.00077 -0.00066 -0.00143 1.90482 A24 1.52468 -0.00009 -0.00098 -0.00083 -0.00179 1.52288 A25 0.89633 0.00041 -0.00009 0.00009 0.00000 0.89633 A26 1.00082 0.00040 0.00025 -0.00013 0.00012 1.00094 A27 0.75170 0.00027 -0.00008 0.00026 0.00017 0.75187 A28 0.75110 0.00026 0.00047 0.00011 0.00057 0.75167 A29 1.00117 0.00041 -0.00078 0.00018 -0.00060 1.00056 A30 0.92964 0.00032 -0.00070 -0.00020 -0.00090 0.92874 A31 2.09163 -0.00017 0.00229 0.00019 0.00244 2.09407 A32 2.09256 -0.00009 -0.00205 0.00005 -0.00209 2.09047 A33 2.16399 0.00041 -0.00097 -0.00054 -0.00150 2.16249 A34 2.00737 -0.00012 -0.00083 0.00023 -0.00071 2.00667 A35 2.24045 0.00051 0.00210 0.00002 0.00213 2.24258 A36 1.51518 0.00014 -0.00037 -0.00053 -0.00087 1.51431 A37 1.47978 0.00013 0.00301 0.00055 0.00357 1.48335 A38 1.40176 0.00025 0.00274 0.00014 0.00289 1.40465 A39 2.07241 0.00059 0.00089 -0.00025 0.00063 2.07304 A40 0.81157 0.00039 0.00028 0.00008 0.00037 0.81194 A41 0.82064 0.00039 0.00035 -0.00009 0.00026 0.82090 A42 0.72466 0.00034 -0.00082 0.00012 -0.00071 0.72396 A43 0.81111 0.00039 0.00036 0.00011 0.00048 0.81159 A44 0.82100 0.00037 0.00031 -0.00011 0.00019 0.82119 A45 2.23494 0.00055 0.00297 0.00048 0.00346 2.23840 A46 0.72453 0.00035 -0.00087 0.00014 -0.00073 0.72380 A47 2.15789 0.00043 -0.00023 -0.00010 -0.00033 2.15757 A48 1.50684 0.00018 0.00080 0.00014 0.00096 1.50780 A49 1.41431 0.00019 0.00130 -0.00077 0.00055 1.41485 A50 1.47738 0.00018 0.00352 0.00079 0.00433 1.48171 A51 2.08249 0.00053 -0.00036 -0.00097 -0.00134 2.08115 A52 2.09258 -0.00018 0.00216 0.00012 0.00223 2.09481 A53 2.09214 -0.00006 -0.00204 0.00006 -0.00206 2.09008 A54 2.00816 -0.00013 -0.00096 0.00015 -0.00091 2.00725 A55 0.89758 0.00040 -0.00027 0.00000 -0.00027 0.89731 A56 1.00360 0.00039 -0.00111 0.00002 -0.00110 1.00250 A57 1.70451 -0.00010 -0.00031 -0.00012 -0.00043 1.70408 A58 1.89162 0.00012 0.00091 0.00044 0.00134 1.89296 A59 0.75311 0.00023 0.00020 -0.00004 0.00016 0.75327 A60 0.75240 0.00025 -0.00018 0.00022 0.00002 0.75242 A61 2.11819 0.00019 0.00085 0.00042 0.00127 2.11947 A62 1.00397 0.00038 -0.00018 -0.00036 -0.00055 1.00343 A63 0.93335 0.00029 -0.00121 -0.00046 -0.00167 0.93168 A64 1.89414 -0.00009 0.00014 -0.00028 -0.00014 1.89399 A65 1.50826 0.00000 0.00093 0.00039 0.00134 1.50960 A66 1.70167 -0.00007 -0.00011 0.00003 -0.00008 1.70159 A67 1.89648 0.00009 -0.00007 -0.00004 -0.00010 1.89638 A68 1.89378 -0.00006 -0.00089 0.00004 -0.00086 1.89292 A69 1.51392 -0.00004 -0.00027 -0.00016 -0.00041 1.51351 A70 2.13110 -0.00021 -0.00104 -0.00043 -0.00146 2.12963 A71 2.05877 0.00007 0.00120 0.00050 0.00170 2.06047 A72 2.06072 0.00003 0.00009 0.00005 0.00014 2.06086 A73 0.80998 0.00041 0.00048 0.00017 0.00064 0.81062 A74 0.82040 0.00040 -0.00044 0.00020 -0.00026 0.82014 A75 2.23572 0.00055 0.00107 0.00073 0.00178 2.23750 A76 0.72408 0.00036 -0.00058 0.00015 -0.00044 0.72363 A77 2.15877 0.00046 -0.00076 -0.00016 -0.00094 2.15783 A78 1.51242 0.00015 -0.00133 0.00001 -0.00131 1.51110 A79 1.40619 0.00024 0.00158 0.00036 0.00194 1.40814 A80 1.47542 0.00016 0.00280 0.00094 0.00375 1.47917 A81 2.07653 0.00060 0.00026 -0.00008 0.00014 2.07667 A82 2.09302 -0.00019 0.00141 0.00024 0.00165 2.09467 A83 2.09119 -0.00007 0.00132 -0.00086 0.00046 2.09164 A84 2.00943 -0.00015 -0.00298 0.00064 -0.00233 2.00710 D1 3.11609 0.00009 0.00211 0.00086 0.00298 3.11907 D2 0.24506 0.00059 0.00139 0.00082 0.00223 0.24729 D3 2.27767 0.00061 0.00069 0.00018 0.00087 2.27854 D4 1.93744 0.00047 0.00069 -0.00015 0.00055 1.93799 D5 -0.48906 -0.00093 0.00061 0.00106 0.00168 -0.48738 D6 2.92310 -0.00043 -0.00011 0.00102 0.00093 2.92403 D7 -1.32748 -0.00041 -0.00081 0.00038 -0.00043 -1.32791 D8 -1.66771 -0.00055 -0.00081 0.00005 -0.00075 -1.66846 D9 1.23595 -0.00030 0.00353 0.00094 0.00448 1.24043 D10 -1.63508 0.00020 0.00281 0.00090 0.00373 -1.63134 D11 0.39753 0.00022 0.00211 0.00026 0.00237 0.39990 D12 0.05730 0.00007 0.00210 -0.00007 0.00205 0.05935 D13 -2.55248 0.00007 -0.00274 -0.00048 -0.00322 -2.55571 D14 -3.00612 0.00003 -0.00355 -0.00064 -0.00417 -3.01029 D15 -2.14309 -0.00001 -0.00161 0.00005 -0.00156 -2.14465 D16 1.99289 -0.00004 -0.00192 -0.00011 -0.00202 1.99087 D17 -3.09494 0.00000 0.00194 0.00013 0.00207 -3.09287 D18 2.73461 -0.00004 0.00113 -0.00003 0.00112 2.73573 D19 -2.68555 -0.00007 0.00307 0.00066 0.00373 -2.68182 D20 1.45043 -0.00010 0.00276 0.00050 0.00327 1.45370 D21 -2.07971 0.00011 0.00119 0.00021 0.00140 -2.07831 D22 -2.53334 0.00007 0.00038 0.00005 0.00045 -2.53289 D23 -1.67031 0.00003 0.00232 0.00074 0.00306 -1.66726 D24 2.46566 0.00000 0.00202 0.00058 0.00260 2.46826 D25 -3.11307 -0.00007 -0.00471 -0.00066 -0.00534 -3.11841 D26 0.49734 0.00086 -0.00245 -0.00185 -0.00430 0.49304 D27 -1.22763 0.00031 -0.00396 -0.00170 -0.00567 -1.23329 D28 -0.24188 -0.00058 -0.00416 -0.00068 -0.00481 -0.24669 D29 -2.91465 0.00036 -0.00190 -0.00187 -0.00377 -2.91842 D30 1.64356 -0.00019 -0.00341 -0.00172 -0.00513 1.63843 D31 -2.27089 -0.00060 -0.00363 -0.00024 -0.00385 -2.27475 D32 1.33952 0.00033 -0.00137 -0.00143 -0.00281 1.33671 D33 -0.38545 -0.00022 -0.00289 -0.00128 -0.00418 -0.38963 D34 -1.92869 -0.00045 -0.00318 -0.00023 -0.00339 -1.93207 D35 1.68173 0.00048 -0.00092 -0.00141 -0.00234 1.67938 D36 -0.04324 -0.00007 -0.00243 -0.00127 -0.00371 -0.04695 D37 -2.68649 -0.00007 0.00237 0.00083 0.00321 -2.68328 D38 -1.67041 0.00004 0.00075 0.00105 0.00179 -1.66862 D39 -2.14212 0.00001 -0.00310 0.00015 -0.00294 -2.14507 D40 1.44763 -0.00012 0.00143 0.00058 0.00201 1.44963 D41 2.46371 -0.00001 -0.00020 0.00079 0.00059 2.46429 D42 1.99200 -0.00004 -0.00405 -0.00011 -0.00415 1.98785 D43 -3.09400 0.00001 0.00104 0.00015 0.00119 -3.09281 D44 -2.07792 0.00011 -0.00058 0.00037 -0.00023 -2.07814 D45 -2.54963 0.00008 -0.00444 -0.00053 -0.00496 -2.55459 D46 2.73552 -0.00004 0.00095 -0.00016 0.00079 2.73632 D47 -2.53158 0.00007 -0.00068 0.00006 -0.00062 -2.53220 D48 -3.00329 0.00004 -0.00453 -0.00085 -0.00536 -3.00865 D49 2.42407 -0.00004 -0.00028 0.00048 0.00019 2.42426 D50 -2.42249 0.00000 -0.00239 -0.00048 -0.00288 -2.42537 D51 3.13581 0.00001 0.00063 0.00043 0.00107 3.13687 D52 1.71172 -0.00007 0.00128 0.00049 0.00177 1.71350 D53 -3.13484 -0.00002 -0.00083 -0.00047 -0.00130 -3.13614 D54 2.42346 -0.00001 0.00220 0.00045 0.00265 2.42611 D55 -3.13875 0.00000 -0.00028 -0.00020 -0.00049 -3.13924 D56 -1.70213 0.00005 -0.00239 -0.00117 -0.00356 -1.70569 D57 -2.42701 0.00006 0.00063 -0.00025 0.00039 -2.42663 D58 -0.94501 0.00038 0.00203 -0.00010 0.00194 -0.94307 D59 2.68963 0.00008 -0.00359 -0.00091 -0.00450 2.68513 D60 1.67331 -0.00003 -0.00273 -0.00093 -0.00366 1.66965 D61 2.13247 0.00002 0.00262 0.00079 0.00342 2.13589 D62 -1.44253 0.00008 -0.00372 -0.00104 -0.00476 -1.44728 D63 -2.45885 -0.00003 -0.00286 -0.00106 -0.00392 -2.46277 D64 -1.99969 0.00003 0.00250 0.00066 0.00316 -1.99652 D65 3.10551 -0.00002 -0.00318 -0.00084 -0.00403 3.10147 D66 2.08918 -0.00013 -0.00232 -0.00087 -0.00319 2.08599 D67 2.54834 -0.00007 0.00304 0.00085 0.00389 2.55223 D68 -2.72356 0.00003 -0.00243 -0.00072 -0.00317 -2.72673 D69 2.54330 -0.00008 -0.00157 -0.00075 -0.00233 2.54097 D70 3.00246 -0.00002 0.00379 0.00098 0.00475 3.00721 D71 -2.02015 -0.00009 0.00067 -0.00103 -0.00039 -2.02054 D72 2.54850 -0.00009 0.00458 0.00059 0.00516 2.55367 D73 3.00306 -0.00004 0.00458 0.00084 0.00539 3.00845 D74 2.13086 0.00002 0.00449 0.00062 0.00510 2.13596 D75 -2.00684 0.00009 0.00575 0.00118 0.00692 -1.99992 D76 3.10514 -0.00004 -0.00224 -0.00099 -0.00322 3.10192 D77 -2.72349 0.00001 -0.00224 -0.00074 -0.00299 -2.72648 D78 2.68750 0.00007 -0.00233 -0.00096 -0.00329 2.68422 D79 -1.45020 0.00014 -0.00106 -0.00039 -0.00146 -1.45166 D80 2.08890 -0.00013 -0.00070 -0.00117 -0.00185 2.08704 D81 2.54345 -0.00009 -0.00070 -0.00092 -0.00162 2.54183 D82 1.67126 -0.00003 -0.00079 -0.00114 -0.00192 1.66934 D83 -2.46644 0.00004 0.00047 -0.00058 -0.00009 -2.46654 D84 -2.01170 -0.00009 -0.00030 -0.00163 -0.00195 -2.01366 D85 -0.95552 0.00042 0.00327 0.00065 0.00393 -0.95159 D86 0.40118 0.00020 0.00103 0.00014 0.00117 0.40235 D87 0.06090 0.00005 0.00035 0.00000 0.00036 0.06125 D88 1.24474 -0.00036 0.00184 0.00045 0.00229 1.24703 D89 -1.61991 0.00011 0.00070 -0.00004 0.00067 -1.61924 D90 2.27037 0.00064 0.00392 0.00037 0.00426 2.27463 D91 1.93009 0.00049 0.00323 0.00022 0.00344 1.93352 D92 3.11393 0.00009 0.00472 0.00067 0.00537 3.11930 D93 0.24929 0.00055 0.00359 0.00019 0.00375 0.25303 D94 -1.33666 -0.00031 0.00100 0.00122 0.00223 -1.33444 D95 -1.67695 -0.00046 0.00031 0.00108 0.00141 -1.67554 D96 -0.49310 -0.00087 0.00180 0.00153 0.00334 -0.48976 D97 2.92544 -0.00040 0.00067 0.00105 0.00172 2.92715 D98 -0.38725 -0.00023 -0.00327 -0.00100 -0.00426 -0.39152 D99 -2.26564 -0.00066 -0.00197 -0.00108 -0.00304 -2.26867 D100 1.33922 0.00037 -0.00061 -0.00127 -0.00187 1.33735 D101 -0.04437 -0.00009 -0.00358 -0.00086 -0.00445 -0.04882 D102 -1.92275 -0.00052 -0.00227 -0.00094 -0.00322 -1.92598 D103 1.68210 0.00051 -0.00091 -0.00114 -0.00206 1.68005 D104 -1.23373 0.00033 -0.00363 -0.00108 -0.00473 -1.23846 D105 -3.11211 -0.00010 -0.00233 -0.00117 -0.00350 -3.11561 D106 0.49275 0.00093 -0.00097 -0.00136 -0.00234 0.49041 D107 1.63062 -0.00013 -0.00232 -0.00053 -0.00287 1.62775 D108 -0.24776 -0.00056 -0.00101 -0.00061 -0.00164 -0.24940 D109 -2.92609 0.00047 0.00035 -0.00081 -0.00048 -2.92656 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008208 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-5.377894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088423 2.598728 0.640833 2 6 0 2.858005 2.012979 -0.345227 3 1 0 2.003342 2.132571 1.604963 4 1 0 1.931673 3.660213 0.635719 5 6 0 2.974455 2.563478 -1.606794 6 1 0 3.167574 0.991829 -0.206936 7 1 0 3.564851 2.069089 -2.355843 8 1 0 2.872774 3.623619 -1.736983 9 6 0 0.082438 2.152677 -0.144704 10 6 0 0.200203 2.709243 -1.403249 11 1 0 -0.506109 2.644353 0.607524 12 1 0 0.183254 1.091767 -0.020104 13 6 0 0.966853 2.126050 -2.393032 14 1 0 -0.101103 3.733958 -1.533684 15 1 0 1.055086 2.599298 -3.353411 16 1 0 1.117415 1.063712 -2.395495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381185 0.000000 3 H 1.074285 2.132602 0.000000 4 H 1.073009 2.129255 1.810597 0.000000 5 C 2.416220 1.381362 3.382916 2.705381 0.000000 6 H 2.113150 1.075967 2.437151 3.059051 2.113522 7 H 3.382369 2.131984 4.257972 3.761434 1.074273 8 H 2.705479 2.128700 3.761348 2.552787 1.072935 9 C 2.200000 2.786305 2.598386 2.510258 3.266531 10 C 2.784934 2.944164 3.554321 2.838965 2.785526 11 H 2.595146 3.552974 2.748481 2.641126 4.126023 12 H 2.517426 2.847565 2.652703 3.175530 3.531901 13 C 3.268895 2.789757 4.130171 3.529570 2.199995 14 H 3.288053 3.623606 4.104173 2.973874 3.291569 15 H 4.125744 3.555764 5.069763 4.219846 2.595367 16 H 3.538137 2.852079 4.234499 4.073462 2.513950 6 7 8 9 10 6 H 0.000000 7 H 2.436416 0.000000 8 H 3.058475 1.810669 0.000000 9 C 3.296893 4.125933 3.533411 0.000000 10 C 3.631249 3.555009 2.844310 1.381148 0.000000 11 H 4.109760 5.068055 4.227590 1.074234 2.132204 12 H 2.991833 4.224457 4.073262 1.072948 2.128287 13 C 3.302824 2.598889 2.511105 2.416170 1.381135 14 H 4.468085 4.109374 2.982859 2.112677 1.076030 15 H 4.116658 2.752305 2.639330 3.382501 2.132145 16 H 2.999685 2.646186 3.173019 2.706119 2.129225 11 12 13 14 15 11 H 0.000000 12 H 1.810983 0.000000 13 C 3.382541 2.704543 0.000000 14 H 2.436399 3.058261 2.112907 0.000000 15 H 4.257741 3.760808 1.074280 2.436315 0.000000 16 H 3.761964 2.552631 1.072957 3.059038 1.810942 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 -1.073584 -1.204737 -0.255174 2 6 0 -1.441195 0.003483 0.304058 3 1 0 -1.365378 -2.125881 0.214333 4 1 0 -0.893938 -1.271702 -1.310916 5 6 0 -1.065942 1.211468 -0.251026 6 1 0 -1.810787 0.002692 1.314555 7 1 0 -1.352071 2.132060 0.223001 8 1 0 -0.891203 1.281081 -1.307344 9 6 0 1.066162 -1.210748 0.256147 10 6 0 1.439261 -0.005163 -0.305041 11 1 0 1.349316 -2.133575 -0.215228 12 1 0 0.894271 -1.275479 1.313257 13 6 0 1.075828 1.205398 0.251729 14 1 0 1.798382 -0.008662 -1.319369 15 1 0 1.363522 2.124131 -0.224966 16 1 0 0.904704 1.277126 1.308521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612160 3.6640902 2.3298313 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 227.7178727382 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) = -231.615179695 A.U. after 10 cycles Convg = 0.4796D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010537135 -0.002282057 -0.003963960 2 6 0.000192664 0.000008795 0.000014541 3 1 0.000053819 -0.000036287 -0.000024498 4 1 0.000133120 -0.000076430 -0.000066529 5 6 -0.010082609 -0.002140358 -0.003994439 6 1 -0.000222385 -0.000082626 -0.000091267 7 1 -0.000013101 0.000017537 -0.000043328 8 1 -0.000100998 -0.000032085 -0.000003478 9 6 0.010111697 0.002269904 0.004049051 10 6 -0.000122124 0.000158611 -0.000000730 11 1 -0.000065315 -0.000028038 -0.000010698 12 1 0.000208932 0.000034467 0.000111347 13 6 0.010590344 0.002247824 0.003988728 14 1 -0.000024939 -0.000016041 -0.000049705 15 1 -0.000116561 -0.000077431 -0.000025835 16 1 -0.000005409 0.000034214 0.000110802 ------------------------------------------------------------------- Cartesian Forces: Max 0.010590344 RMS 0.003263904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002338423 RMS 0.000484257 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.01D-05 DEPred=-5.38D-06 R= 1.89D+00 SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.4000D+00 1.1428D-01 Trust test= 1.89D+00 RLast= 3.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00709 0.01379 0.01818 0.01950 0.02430 Eigenvalues --- 0.02732 0.03336 0.03834 0.03908 0.04065 Eigenvalues --- 0.04333 0.04493 0.04691 0.05204 0.05460 Eigenvalues --- 0.05574 0.05921 0.06157 0.06498 0.06607 Eigenvalues --- 0.07104 0.08124 0.09376 0.09676 0.10178 Eigenvalues --- 0.10719 0.25779 0.25986 0.26136 0.26318 Eigenvalues --- 0.27584 0.28063 0.29179 0.29380 0.31931 Eigenvalues --- 0.32376 0.33172 0.36506 0.36527 0.38562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.18880665D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18745 -2.06906 1.23397 -0.55112 0.19876 Iteration 1 RMS(Cart)= 0.00085480 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001081 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61006 0.00069 0.00037 -0.00015 0.00023 2.61029 R2 2.03010 0.00056 0.00000 -0.00004 -0.00005 2.03005 R3 2.02769 0.00036 0.00008 -0.00023 -0.00017 2.02753 R4 4.15740 -0.00234 -0.00001 0.00000 0.00000 4.15740 R5 5.26276 -0.00117 -0.00054 0.00011 -0.00042 5.26234 R6 4.90412 -0.00136 0.00227 0.00032 0.00259 4.90671 R7 4.75725 -0.00128 -0.00268 -0.00090 -0.00357 4.75368 R8 2.61039 0.00068 0.00019 -0.00015 0.00005 2.61044 R9 2.03328 0.00000 -0.00023 0.00022 -0.00001 2.03327 R10 5.26535 -0.00117 0.00069 0.00015 0.00084 5.26619 R11 5.56366 -0.00059 0.00023 0.00018 0.00041 5.56407 R12 5.38112 -0.00053 -0.00305 -0.00045 -0.00350 5.37762 R13 5.27188 -0.00120 -0.00194 -0.00056 -0.00250 5.26938 R14 5.38965 -0.00056 -0.00475 -0.00107 -0.00584 5.38381 R15 4.91024 -0.00138 0.00053 -0.00001 0.00054 4.91077 R16 4.74370 -0.00116 0.00053 0.00049 0.00102 4.74472 R17 5.36487 -0.00051 -0.00093 0.00079 -0.00016 5.36471 R18 2.03008 0.00060 0.00012 -0.00010 0.00001 2.03010 R19 2.02755 0.00040 0.00026 -0.00031 -0.00007 2.02748 R20 5.26388 -0.00115 0.00098 0.00026 0.00125 5.26513 R21 4.15739 -0.00234 -0.00001 0.00000 0.00000 4.15739 R22 4.90453 -0.00135 0.00128 0.00040 0.00169 4.90623 R23 4.75068 -0.00119 -0.00066 -0.00005 -0.00071 4.74997 R24 4.91119 -0.00139 0.00098 -0.00025 0.00074 4.91193 R25 5.37497 -0.00049 -0.00201 0.00004 -0.00198 5.37299 R26 4.74530 -0.00124 -0.00091 -0.00004 -0.00095 4.74435 R27 2.60999 0.00069 0.00030 -0.00011 0.00019 2.61018 R28 2.03001 0.00058 0.00014 -0.00010 0.00003 2.03004 R29 2.02758 0.00044 0.00022 -0.00028 -0.00007 2.02751 R30 2.60997 0.00071 0.00038 -0.00017 0.00022 2.61019 R31 2.03340 0.00000 -0.00025 0.00021 -0.00004 2.03336 R32 2.03009 0.00054 0.00001 -0.00005 -0.00005 2.03005 R33 2.02759 0.00039 0.00004 -0.00017 -0.00014 2.02746 A1 2.09535 -0.00022 0.00049 -0.00023 0.00025 2.09560 A2 2.09155 -0.00016 -0.00075 -0.00017 -0.00091 2.09063 A3 2.15958 0.00045 -0.00003 0.00005 0.00003 2.15961 A4 2.00641 -0.00002 -0.00012 0.00020 0.00007 2.00649 A5 2.24240 0.00052 0.00049 -0.00004 0.00046 2.24285 A6 1.51073 0.00016 -0.00028 0.00017 -0.00011 1.51062 A7 1.48663 0.00009 0.00074 -0.00016 0.00058 1.48721 A8 1.40656 0.00029 0.00113 0.00032 0.00145 1.40800 A9 2.07188 0.00065 0.00074 0.00037 0.00112 2.07300 A10 0.81211 0.00039 0.00016 -0.00008 0.00009 0.81219 A11 0.82022 0.00042 0.00022 -0.00001 0.00023 0.82044 A12 0.72355 0.00037 0.00001 -0.00003 -0.00002 0.72354 A13 2.12937 -0.00021 -0.00068 -0.00011 -0.00080 2.12856 A14 2.06126 0.00003 -0.00021 0.00027 0.00006 2.06132 A15 1.70031 -0.00008 -0.00020 -0.00004 -0.00024 1.70007 A16 1.89054 -0.00009 -0.00033 -0.00013 -0.00046 1.89008 A17 2.06161 0.00005 0.00079 -0.00026 0.00053 2.06214 A18 1.70088 -0.00007 0.00032 0.00001 0.00033 1.70122 A19 1.88850 -0.00003 0.00064 0.00017 0.00082 1.88931 A20 1.90174 0.00005 -0.00104 -0.00023 -0.00127 1.90047 A21 2.12982 0.00013 -0.00094 -0.00055 -0.00149 2.12833 A22 1.51932 -0.00009 -0.00120 -0.00021 -0.00141 1.51791 A23 1.90482 0.00006 -0.00089 -0.00067 -0.00156 1.90326 A24 1.52288 -0.00007 -0.00116 -0.00070 -0.00187 1.52101 A25 0.89633 0.00042 0.00003 -0.00005 -0.00002 0.89631 A26 1.00094 0.00038 -0.00014 -0.00008 -0.00023 1.00071 A27 0.75187 0.00027 0.00017 -0.00003 0.00015 0.75202 A28 0.75167 0.00024 0.00020 -0.00005 0.00015 0.75182 A29 1.00056 0.00043 0.00002 0.00001 0.00003 1.00060 A30 0.92874 0.00031 -0.00037 -0.00003 -0.00040 0.92833 A31 2.09407 -0.00022 0.00086 0.00000 0.00090 2.09497 A32 2.09047 -0.00004 -0.00045 0.00009 -0.00031 2.09016 A33 2.16249 0.00043 -0.00113 -0.00029 -0.00142 2.16107 A34 2.00667 -0.00011 -0.00009 0.00004 0.00001 2.00668 A35 2.24258 0.00049 0.00055 -0.00018 0.00036 2.24295 A36 1.51431 0.00014 -0.00054 -0.00017 -0.00072 1.51359 A37 1.48335 0.00012 0.00156 0.00008 0.00163 1.48499 A38 1.40465 0.00022 0.00067 0.00020 0.00087 1.40552 A39 2.07304 0.00058 -0.00030 0.00006 -0.00024 2.07280 A40 0.81194 0.00039 0.00004 -0.00013 -0.00010 0.81184 A41 0.82090 0.00038 -0.00017 -0.00014 -0.00031 0.82060 A42 0.72396 0.00036 -0.00012 -0.00004 -0.00015 0.72381 A43 0.81159 0.00039 0.00009 -0.00011 -0.00002 0.81157 A44 0.82119 0.00036 -0.00022 -0.00016 -0.00037 0.82082 A45 2.23840 0.00052 0.00132 0.00016 0.00147 2.23987 A46 0.72380 0.00037 -0.00011 -0.00003 -0.00014 0.72366 A47 2.15757 0.00045 -0.00041 0.00007 -0.00034 2.15723 A48 1.50780 0.00017 0.00054 0.00034 0.00087 1.50867 A49 1.41485 0.00017 -0.00080 -0.00054 -0.00135 1.41351 A50 1.48171 0.00015 0.00198 0.00024 0.00220 1.48391 A51 2.08115 0.00053 -0.00151 -0.00055 -0.00205 2.07910 A52 2.09481 -0.00022 0.00074 -0.00004 0.00073 2.09554 A53 2.09008 -0.00002 -0.00042 0.00008 -0.00029 2.08979 A54 2.00725 -0.00013 -0.00021 0.00001 -0.00014 2.00711 A55 0.89731 0.00041 -0.00012 -0.00012 -0.00024 0.89708 A56 1.00250 0.00041 -0.00025 -0.00013 -0.00038 1.00212 A57 1.70408 -0.00010 -0.00078 -0.00031 -0.00109 1.70299 A58 1.89296 0.00012 0.00086 0.00022 0.00107 1.89403 A59 0.75327 0.00022 -0.00005 -0.00017 -0.00021 0.75306 A60 0.75242 0.00025 0.00009 -0.00008 0.00002 0.75244 A61 2.11947 0.00019 0.00059 0.00024 0.00083 2.12030 A62 1.00343 0.00036 -0.00052 -0.00027 -0.00079 1.00264 A63 0.93168 0.00029 -0.00080 -0.00024 -0.00104 0.93064 A64 1.89399 -0.00011 -0.00088 -0.00039 -0.00126 1.89273 A65 1.50960 0.00000 0.00080 0.00030 0.00109 1.51070 A66 1.70159 -0.00009 0.00017 -0.00004 0.00013 1.70172 A67 1.89638 0.00010 -0.00023 0.00018 -0.00004 1.89633 A68 1.89292 -0.00006 -0.00002 -0.00016 -0.00017 1.89275 A69 1.51351 -0.00003 -0.00032 0.00025 -0.00008 1.51343 A70 2.12963 -0.00021 -0.00079 -0.00012 -0.00091 2.12872 A71 2.06047 0.00006 0.00100 -0.00018 0.00082 2.06129 A72 2.06086 0.00004 -0.00013 0.00029 0.00016 2.06102 A73 0.81062 0.00040 0.00040 0.00003 0.00043 0.81105 A74 0.82014 0.00041 0.00025 0.00000 0.00026 0.82039 A75 2.23750 0.00054 0.00116 0.00031 0.00148 2.23898 A76 0.72363 0.00037 0.00003 -0.00004 -0.00001 0.72363 A77 2.15783 0.00046 0.00030 0.00020 0.00050 2.15834 A78 1.51110 0.00017 -0.00038 0.00014 -0.00025 1.51086 A79 1.40814 0.00026 0.00077 0.00018 0.00095 1.40908 A80 1.47917 0.00013 0.00176 0.00039 0.00214 1.48131 A81 2.07667 0.00062 -0.00004 -0.00002 -0.00004 2.07663 A82 2.09467 -0.00022 0.00059 -0.00015 0.00044 2.09511 A83 2.09164 -0.00014 -0.00073 -0.00020 -0.00093 2.09072 A84 2.00710 -0.00004 -0.00021 0.00014 -0.00007 2.00702 D1 3.11907 0.00006 0.00174 0.00010 0.00183 3.12090 D2 0.24729 0.00057 0.00208 0.00058 0.00265 0.24995 D3 2.27854 0.00060 0.00078 -0.00014 0.00064 2.27917 D4 1.93799 0.00044 0.00040 -0.00023 0.00017 1.93815 D5 -0.48738 -0.00093 0.00077 -0.00034 0.00042 -0.48696 D6 2.92403 -0.00042 0.00111 0.00014 0.00124 2.92527 D7 -1.32791 -0.00039 -0.00020 -0.00058 -0.00078 -1.32869 D8 -1.66846 -0.00055 -0.00058 -0.00067 -0.00125 -1.66971 D9 1.24043 -0.00035 0.00173 0.00001 0.00174 1.24217 D10 -1.63134 0.00016 0.00208 0.00049 0.00256 -1.62878 D11 0.39990 0.00020 0.00077 -0.00023 0.00054 0.40044 D12 0.05935 0.00004 0.00039 -0.00031 0.00007 0.05942 D13 -2.55571 0.00013 -0.00153 0.00018 -0.00135 -2.55706 D14 -3.01029 0.00010 -0.00177 0.00022 -0.00156 -3.01185 D15 -2.14465 0.00004 -0.00077 0.00038 -0.00038 -2.14504 D16 1.99087 0.00000 -0.00057 0.00013 -0.00043 1.99043 D17 -3.09287 -0.00001 0.00049 -0.00029 0.00020 -3.09267 D18 2.73573 -0.00004 0.00025 -0.00024 -0.00001 2.73572 D19 -2.68182 -0.00010 0.00125 -0.00008 0.00117 -2.68065 D20 1.45370 -0.00014 0.00145 -0.00034 0.00111 1.45481 D21 -2.07831 0.00010 0.00030 -0.00029 0.00001 -2.07830 D22 -2.53289 0.00007 0.00006 -0.00025 -0.00020 -2.53309 D23 -1.66726 0.00002 0.00106 -0.00009 0.00098 -1.66628 D24 2.46826 -0.00002 0.00127 -0.00034 0.00093 2.46919 D25 -3.11841 -0.00002 -0.00132 0.00006 -0.00128 -3.11969 D26 0.49304 0.00089 -0.00246 -0.00026 -0.00271 0.49033 D27 -1.23329 0.00034 -0.00229 -0.00041 -0.00270 -1.23600 D28 -0.24669 -0.00054 -0.00181 -0.00035 -0.00217 -0.24886 D29 -2.91842 0.00038 -0.00295 -0.00067 -0.00361 -2.92203 D30 1.63843 -0.00018 -0.00278 -0.00082 -0.00360 1.63483 D31 -2.27475 -0.00057 -0.00109 0.00004 -0.00107 -2.27582 D32 1.33671 0.00034 -0.00223 -0.00029 -0.00251 1.33420 D33 -0.38963 -0.00022 -0.00206 -0.00044 -0.00250 -0.39212 D34 -1.93207 -0.00044 -0.00105 -0.00009 -0.00115 -1.93323 D35 1.67938 0.00048 -0.00219 -0.00041 -0.00259 1.67680 D36 -0.04695 -0.00008 -0.00202 -0.00056 -0.00258 -0.04953 D37 -2.68328 -0.00009 0.00150 0.00002 0.00152 -2.68176 D38 -1.66862 0.00006 0.00140 0.00012 0.00153 -1.66709 D39 -2.14507 0.00005 -0.00059 0.00035 -0.00026 -2.14532 D40 1.44963 -0.00013 0.00084 0.00040 0.00124 1.45088 D41 2.46429 0.00001 0.00075 0.00049 0.00125 2.46554 D42 1.98785 0.00001 -0.00125 0.00072 -0.00053 1.98732 D43 -3.09281 -0.00001 0.00047 -0.00030 0.00017 -3.09263 D44 -2.07814 0.00014 0.00038 -0.00021 0.00018 -2.07797 D45 -2.55459 0.00013 -0.00162 0.00002 -0.00160 -2.55619 D46 2.73632 -0.00006 0.00004 -0.00038 -0.00034 2.73598 D47 -2.53220 0.00009 -0.00005 -0.00028 -0.00034 -2.53254 D48 -3.00865 0.00008 -0.00205 -0.00006 -0.00212 -3.01077 D49 2.42426 -0.00002 0.00009 0.00048 0.00058 2.42483 D50 -2.42537 0.00004 -0.00133 0.00028 -0.00104 -2.42642 D51 3.13687 0.00001 0.00068 0.00035 0.00103 3.13790 D52 1.71350 -0.00007 0.00066 -0.00019 0.00047 1.71397 D53 -3.13614 -0.00001 -0.00076 -0.00039 -0.00115 -3.13729 D54 2.42611 -0.00004 0.00125 -0.00032 0.00092 2.42703 D55 -3.13924 0.00000 -0.00034 -0.00017 -0.00051 -3.13975 D56 -1.70569 0.00005 -0.00176 -0.00037 -0.00213 -1.70782 D57 -2.42663 0.00003 0.00025 -0.00030 -0.00006 -2.42669 D58 -0.94307 0.00035 0.00041 -0.00029 0.00011 -0.94296 D59 2.68513 0.00010 -0.00164 -0.00016 -0.00181 2.68333 D60 1.66965 -0.00002 -0.00135 -0.00009 -0.00144 1.66821 D61 2.13589 -0.00003 0.00206 0.00027 0.00233 2.13822 D62 -1.44728 0.00012 -0.00233 -0.00013 -0.00246 -1.44974 D63 -2.46277 0.00000 -0.00203 -0.00006 -0.00209 -2.46486 D64 -1.99652 -0.00001 0.00138 0.00030 0.00168 -1.99484 D65 3.10147 0.00000 -0.00166 -0.00032 -0.00198 3.09950 D66 2.08599 -0.00012 -0.00137 -0.00024 -0.00161 2.08438 D67 2.55223 -0.00013 0.00205 0.00011 0.00216 2.55440 D68 -2.72673 0.00004 -0.00146 -0.00038 -0.00183 -2.72856 D69 2.54097 -0.00008 -0.00117 -0.00030 -0.00146 2.53951 D70 3.00721 -0.00009 0.00225 0.00005 0.00231 3.00952 D71 -2.02054 -0.00017 -0.00075 0.00009 -0.00065 -2.02119 D72 2.55367 -0.00014 0.00169 0.00004 0.00173 2.55540 D73 3.00845 -0.00009 0.00202 0.00005 0.00208 3.01053 D74 2.13596 -0.00004 0.00183 0.00031 0.00215 2.13811 D75 -1.99992 0.00003 0.00294 0.00016 0.00311 -1.99681 D76 3.10192 -0.00002 -0.00180 -0.00035 -0.00215 3.09977 D77 -2.72648 0.00003 -0.00147 -0.00034 -0.00180 -2.72828 D78 2.68422 0.00008 -0.00165 -0.00008 -0.00173 2.68248 D79 -1.45166 0.00015 -0.00054 -0.00023 -0.00077 -1.45244 D80 2.08704 -0.00015 -0.00170 -0.00044 -0.00214 2.08490 D81 2.54183 -0.00011 -0.00137 -0.00043 -0.00180 2.54003 D82 1.66934 -0.00005 -0.00155 -0.00017 -0.00173 1.66761 D83 -2.46654 0.00001 -0.00044 -0.00032 -0.00077 -2.46730 D84 -2.01366 -0.00017 -0.00172 -0.00043 -0.00213 -2.01579 D85 -0.95159 0.00039 0.00164 0.00030 0.00193 -0.94967 D86 0.40235 0.00019 0.00023 -0.00050 -0.00027 0.40208 D87 0.06125 0.00006 -0.00001 -0.00048 -0.00050 0.06075 D88 1.24703 -0.00037 0.00028 -0.00061 -0.00034 1.24669 D89 -1.61924 0.00011 -0.00001 -0.00062 -0.00063 -1.61987 D90 2.27463 0.00060 0.00132 0.00001 0.00135 2.27597 D91 1.93352 0.00046 0.00108 0.00003 0.00112 1.93464 D92 3.11930 0.00003 0.00137 -0.00010 0.00128 3.12059 D93 0.25303 0.00051 0.00108 -0.00011 0.00099 0.25402 D94 -1.33444 -0.00033 0.00193 0.00013 0.00205 -1.33239 D95 -1.67554 -0.00046 0.00168 0.00015 0.00182 -1.67372 D96 -0.48976 -0.00090 0.00197 0.00002 0.00198 -0.48778 D97 2.92715 -0.00042 0.00168 0.00001 0.00169 2.92884 D98 -0.39152 -0.00020 -0.00197 -0.00034 -0.00232 -0.39384 D99 -2.26867 -0.00063 -0.00218 -0.00057 -0.00276 -2.27143 D100 1.33735 0.00037 -0.00126 -0.00012 -0.00138 1.33597 D101 -0.04882 -0.00006 -0.00191 -0.00043 -0.00233 -0.05116 D102 -1.92598 -0.00048 -0.00212 -0.00065 -0.00277 -1.92875 D103 1.68005 0.00052 -0.00120 -0.00020 -0.00139 1.67866 D104 -1.23846 0.00036 -0.00197 -0.00011 -0.00208 -1.24054 D105 -3.11561 -0.00007 -0.00218 -0.00034 -0.00251 -3.11813 D106 0.49041 0.00093 -0.00125 0.00012 -0.00113 0.48928 D107 1.62775 -0.00011 -0.00152 -0.00017 -0.00168 1.62607 D108 -0.24940 -0.00054 -0.00173 -0.00040 -0.00212 -0.25152 D109 -2.92656 0.00046 -0.00080 0.00006 -0.00074 -2.92730 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005578 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.064893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088383 2.598191 0.640373 2 6 0 2.857892 2.012098 -0.345709 3 1 0 2.003408 2.132615 1.604764 4 1 0 1.933135 3.659806 0.634809 5 6 0 2.975034 2.564090 -1.606586 6 1 0 3.165554 0.990259 -0.208299 7 1 0 3.565817 2.071395 -2.356456 8 1 0 2.871833 3.624205 -1.735474 9 6 0 0.081985 2.153276 -0.144747 10 6 0 0.200112 2.710038 -1.403283 11 1 0 -0.507528 2.643718 0.607554 12 1 0 0.184571 1.092556 -0.020305 13 6 0 0.967358 2.125951 -2.392238 14 1 0 -0.101140 3.734635 -1.534572 15 1 0 1.054862 2.597055 -3.353709 16 1 0 1.117860 1.063676 -2.392543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381307 0.000000 3 H 1.074258 2.132841 0.000000 4 H 1.072921 2.128740 1.810542 0.000000 5 C 2.415810 1.381386 3.382749 2.703701 0.000000 6 H 2.113289 1.075962 2.437777 3.058786 2.113870 7 H 3.382501 2.132552 4.258654 3.759836 1.074280 8 H 2.703914 2.128504 3.759813 2.549640 1.072897 9 C 2.199999 2.786750 2.598669 2.510797 3.267334 10 C 2.784709 2.944380 3.554383 2.838882 2.786185 11 H 2.596517 3.554392 2.749627 2.643864 4.127589 12 H 2.515538 2.845714 2.651553 3.174496 3.531060 13 C 3.267482 2.788434 4.129100 3.528237 2.199995 14 H 3.288754 3.624417 4.104999 2.974910 3.292143 15 H 4.125634 3.555440 5.069704 4.220081 2.596264 16 H 3.534859 2.848990 4.231464 4.070556 2.513576 6 7 8 9 10 6 H 0.000000 7 H 2.437959 0.000000 8 H 3.058792 1.810649 0.000000 9 C 3.296217 4.127402 3.532322 0.000000 10 C 3.630354 3.555894 2.843263 1.381249 0.000000 11 H 4.109875 5.070015 4.227436 1.074252 2.132749 12 H 2.988656 4.224755 4.070925 1.072910 2.128172 13 C 3.300220 2.599279 2.510604 2.415750 1.381252 14 H 4.467873 4.109555 2.981799 2.113255 1.076006 15 H 4.114659 2.752404 2.641042 3.382435 2.132493 16 H 2.994889 2.647508 3.172455 2.704228 2.128709 11 12 13 14 15 11 H 0.000000 12 H 1.810887 0.000000 13 C 3.382621 2.703096 0.000000 14 H 2.438023 3.058630 2.113089 0.000000 15 H 4.258503 3.759323 1.074255 2.437148 0.000000 16 H 3.760186 2.549387 1.072883 3.058774 1.810818 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 -1.069536 -1.207625 -0.255074 2 6 0 -1.440986 -0.000656 0.304621 3 1 0 -1.358758 -2.129968 0.213611 4 1 0 -0.890635 -1.272876 -1.310960 5 6 0 -1.070203 1.208182 -0.251666 6 1 0 -1.808760 -0.002648 1.315775 7 1 0 -1.359327 2.128680 0.220743 8 1 0 -0.894472 1.276759 -1.307849 9 6 0 1.070353 -1.207618 0.255682 10 6 0 1.439508 -0.000656 -0.305405 11 1 0 1.357334 -2.129882 -0.214517 12 1 0 0.896807 -1.272277 1.312487 13 6 0 1.071277 1.208129 0.252359 14 1 0 1.799160 -0.002042 -1.319524 15 1 0 1.357246 2.128614 -0.221933 16 1 0 0.898922 1.277107 1.309059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621023 3.6639630 2.3302808 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 227.7254063378 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) = -231.615182810 A.U. after 9 cycles Convg = 0.5877D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010385958 -0.002280157 -0.003981760 2 6 0.000091824 0.000103550 0.000057602 3 1 0.000001930 -0.000078793 -0.000033177 4 1 0.000087448 -0.000006748 -0.000013673 5 6 -0.010219428 -0.002201642 -0.003981575 6 1 -0.000113015 -0.000044682 -0.000097127 7 1 -0.000054735 -0.000035341 -0.000009831 8 1 -0.000002051 0.000004772 0.000015750 9 6 0.010247076 0.002306453 0.004016643 10 6 -0.000029589 0.000017108 -0.000039203 11 1 0.000001913 0.000031394 -0.000028659 12 1 0.000085367 -0.000001775 0.000070408 13 6 0.010418305 0.002249827 0.003995035 14 1 -0.000083027 -0.000030037 -0.000011368 15 1 -0.000053943 -0.000010415 -0.000005339 16 1 0.000007884 -0.000023514 0.000046274 ------------------------------------------------------------------- Cartesian Forces: Max 0.010418305 RMS 0.003260158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002334541 RMS 0.000482858 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.12D-06 DEPred=-1.06D-06 R= 2.93D+00 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 2.4000D+00 6.3509D-02 Trust test= 2.93D+00 RLast= 2.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00599 0.01420 0.01723 0.01843 0.02161 Eigenvalues --- 0.02662 0.03335 0.03785 0.03876 0.04066 Eigenvalues --- 0.04295 0.04489 0.04692 0.05170 0.05394 Eigenvalues --- 0.05493 0.05739 0.06139 0.06513 0.06602 Eigenvalues --- 0.06964 0.07974 0.09330 0.09540 0.09729 Eigenvalues --- 0.10693 0.25558 0.25882 0.26113 0.26327 Eigenvalues --- 0.27579 0.28035 0.29162 0.29319 0.31702 Eigenvalues --- 0.32362 0.33164 0.36492 0.36527 0.37819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.84094940D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75930 -1.06675 0.39088 -0.08452 0.00109 Iteration 1 RMS(Cart)= 0.00048056 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61029 0.00065 0.00012 -0.00003 0.00009 2.61038 R2 2.03005 0.00056 -0.00004 0.00000 -0.00003 2.03002 R3 2.02753 0.00040 -0.00014 0.00010 -0.00005 2.02748 R4 4.15740 -0.00233 0.00000 0.00000 0.00000 4.15739 R5 5.26234 -0.00117 -0.00002 0.00043 0.00041 5.26275 R6 4.90671 -0.00139 0.00078 0.00024 0.00101 4.90772 R7 4.75368 -0.00124 -0.00184 -0.00045 -0.00229 4.75139 R8 2.61044 0.00063 0.00000 -0.00006 -0.00006 2.61038 R9 2.03327 0.00000 0.00002 -0.00004 -0.00002 2.03326 R10 5.26619 -0.00121 0.00036 -0.00001 0.00035 5.26655 R11 5.56407 -0.00061 0.00024 0.00009 0.00033 5.56440 R12 5.37762 -0.00053 -0.00151 -0.00016 -0.00167 5.37595 R13 5.26938 -0.00119 -0.00106 -0.00017 -0.00123 5.26814 R14 5.38381 -0.00053 -0.00284 -0.00029 -0.00313 5.38068 R15 4.91077 -0.00138 0.00021 -0.00011 0.00010 4.91087 R16 4.74472 -0.00117 0.00049 0.00051 0.00100 4.74572 R17 5.36471 -0.00049 0.00002 0.00136 0.00138 5.36609 R18 2.03010 0.00058 -0.00004 0.00002 -0.00002 2.03008 R19 2.02748 0.00041 -0.00013 0.00012 -0.00001 2.02747 R20 5.26513 -0.00119 0.00055 0.00009 0.00064 5.26577 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90623 -0.00135 0.00082 0.00028 0.00110 4.90732 R23 4.74997 -0.00118 -0.00037 0.00002 -0.00035 4.74962 R24 4.91193 -0.00141 -0.00012 -0.00025 -0.00037 4.91155 R25 5.37299 -0.00049 -0.00076 0.00026 -0.00050 5.37249 R26 4.74435 -0.00121 -0.00052 0.00035 -0.00017 4.74418 R27 2.61018 0.00063 0.00007 -0.00004 0.00003 2.61021 R28 2.03004 0.00057 -0.00004 0.00003 -0.00001 2.03003 R29 2.02751 0.00045 -0.00013 0.00011 -0.00002 2.02749 R30 2.61019 0.00067 0.00011 -0.00003 0.00008 2.61027 R31 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R32 2.03005 0.00055 -0.00004 0.00002 -0.00003 2.03002 R33 2.02746 0.00043 -0.00012 0.00009 -0.00003 2.02742 A1 2.09560 -0.00022 -0.00010 -0.00002 -0.00012 2.09548 A2 2.09063 -0.00012 -0.00067 0.00000 -0.00067 2.08997 A3 2.15961 0.00044 0.00003 -0.00002 0.00001 2.15961 A4 2.00649 -0.00005 0.00050 -0.00006 0.00044 2.00693 A5 2.24285 0.00050 0.00016 -0.00015 0.00001 2.24286 A6 1.51062 0.00016 0.00014 0.00008 0.00022 1.51085 A7 1.48721 0.00008 0.00004 -0.00025 -0.00020 1.48701 A8 1.40800 0.00026 0.00061 0.00012 0.00073 1.40873 A9 2.07300 0.00063 0.00054 0.00031 0.00085 2.07385 A10 0.81219 0.00038 -0.00003 -0.00007 -0.00009 0.81210 A11 0.82044 0.00041 0.00014 -0.00001 0.00012 0.82057 A12 0.72354 0.00037 0.00005 0.00004 0.00009 0.72362 A13 2.12856 -0.00021 -0.00033 0.00010 -0.00023 2.12833 A14 2.06132 0.00004 0.00014 0.00005 0.00020 2.06151 A15 1.70007 -0.00008 -0.00006 0.00013 0.00007 1.70014 A16 1.89008 -0.00008 -0.00026 0.00010 -0.00015 1.88993 A17 2.06214 0.00005 0.00006 -0.00023 -0.00018 2.06197 A18 1.70122 -0.00009 0.00012 -0.00001 0.00012 1.70133 A19 1.88931 -0.00005 0.00043 0.00011 0.00054 1.88985 A20 1.90047 0.00007 -0.00057 -0.00017 -0.00074 1.89973 A21 2.12833 0.00015 -0.00078 -0.00044 -0.00123 2.12711 A22 1.51791 -0.00007 -0.00061 -0.00021 -0.00082 1.51709 A23 1.90326 0.00007 -0.00088 -0.00051 -0.00140 1.90186 A24 1.52101 -0.00007 -0.00102 -0.00055 -0.00156 1.51945 A25 0.89631 0.00040 0.00000 0.00003 0.00003 0.89634 A26 1.00071 0.00038 -0.00016 0.00008 -0.00008 1.00063 A27 0.75202 0.00026 0.00009 0.00001 0.00010 0.75212 A28 0.75182 0.00024 0.00001 0.00002 0.00003 0.75185 A29 1.00060 0.00041 0.00010 0.00007 0.00018 1.00077 A30 0.92833 0.00031 -0.00015 0.00011 -0.00004 0.92829 A31 2.09497 -0.00023 0.00016 0.00003 0.00019 2.09516 A32 2.09016 -0.00004 0.00009 -0.00006 0.00003 2.09019 A33 2.16107 0.00045 -0.00062 -0.00009 -0.00072 2.16035 A34 2.00668 -0.00011 0.00014 0.00006 0.00019 2.00687 A35 2.24295 0.00049 -0.00009 -0.00017 -0.00027 2.24268 A36 1.51359 0.00014 -0.00037 -0.00019 -0.00057 1.51302 A37 1.48499 0.00009 0.00049 -0.00012 0.00037 1.48535 A38 1.40552 0.00022 0.00023 0.00026 0.00049 1.40601 A39 2.07280 0.00059 -0.00014 0.00019 0.00005 2.07285 A40 0.81184 0.00038 -0.00009 -0.00003 -0.00012 0.81172 A41 0.82060 0.00039 -0.00021 0.00000 -0.00021 0.82039 A42 0.72381 0.00037 0.00002 -0.00003 -0.00001 0.72380 A43 0.81157 0.00039 -0.00006 0.00000 -0.00006 0.81151 A44 0.82082 0.00038 -0.00024 -0.00002 -0.00026 0.82056 A45 2.23987 0.00050 0.00045 0.00012 0.00057 2.24044 A46 0.72366 0.00037 0.00004 -0.00002 0.00001 0.72367 A47 2.15723 0.00046 -0.00007 0.00023 0.00016 2.15739 A48 1.50867 0.00016 0.00042 0.00024 0.00066 1.50933 A49 1.41351 0.00018 -0.00090 -0.00041 -0.00132 1.41219 A50 1.48391 0.00012 0.00075 0.00000 0.00075 1.48467 A51 2.07910 0.00056 -0.00106 -0.00034 -0.00140 2.07770 A52 2.09554 -0.00023 0.00008 -0.00002 0.00005 2.09559 A53 2.08979 -0.00002 0.00010 -0.00003 0.00007 2.08987 A54 2.00711 -0.00013 0.00007 0.00001 0.00008 2.00719 A55 0.89708 0.00040 -0.00011 -0.00004 -0.00015 0.89693 A56 1.00212 0.00040 -0.00011 -0.00006 -0.00017 1.00195 A57 1.70299 -0.00009 -0.00049 -0.00012 -0.00061 1.70238 A58 1.89403 0.00011 0.00047 0.00029 0.00076 1.89479 A59 0.75306 0.00023 -0.00017 -0.00008 -0.00026 0.75280 A60 0.75244 0.00025 0.00003 -0.00003 0.00000 0.75244 A61 2.12030 0.00019 0.00040 0.00027 0.00067 2.12097 A62 1.00264 0.00037 -0.00045 -0.00009 -0.00053 1.00210 A63 0.93064 0.00029 -0.00047 -0.00009 -0.00056 0.93008 A64 1.89273 -0.00010 -0.00065 -0.00013 -0.00078 1.89195 A65 1.51070 -0.00002 0.00050 0.00035 0.00085 1.51154 A66 1.70172 -0.00010 0.00003 -0.00005 -0.00002 1.70169 A67 1.89633 0.00011 0.00007 0.00021 0.00028 1.89661 A68 1.89275 -0.00008 -0.00007 -0.00018 -0.00025 1.89249 A69 1.51343 -0.00002 0.00008 0.00021 0.00028 1.51372 A70 2.12872 -0.00021 -0.00037 0.00008 -0.00029 2.12844 A71 2.06129 0.00005 0.00021 -0.00017 0.00004 2.06132 A72 2.06102 0.00005 0.00019 0.00009 0.00028 2.06129 A73 0.81105 0.00038 0.00015 0.00004 0.00018 0.81123 A74 0.82039 0.00040 0.00015 -0.00001 0.00014 0.82053 A75 2.23898 0.00052 0.00069 0.00018 0.00086 2.23984 A76 0.72363 0.00036 0.00005 0.00004 0.00008 0.72371 A77 2.15834 0.00045 0.00026 0.00010 0.00035 2.15869 A78 1.51086 0.00017 0.00008 0.00006 0.00014 1.51099 A79 1.40908 0.00024 0.00037 0.00000 0.00037 1.40945 A80 1.48131 0.00011 0.00086 0.00025 0.00111 1.48242 A81 2.07663 0.00060 -0.00004 -0.00002 -0.00006 2.07656 A82 2.09511 -0.00022 0.00002 0.00001 0.00003 2.09514 A83 2.09072 -0.00011 -0.00068 0.00001 -0.00067 2.09004 A84 2.00702 -0.00006 0.00041 -0.00011 0.00030 2.00732 D1 3.12090 0.00003 0.00065 -0.00020 0.00046 3.12135 D2 0.24995 0.00054 0.00117 0.00019 0.00137 0.25131 D3 2.27917 0.00058 0.00013 -0.00032 -0.00019 2.27898 D4 1.93815 0.00043 -0.00014 -0.00038 -0.00052 1.93763 D5 -0.48696 -0.00094 0.00015 -0.00042 -0.00027 -0.48724 D6 2.92527 -0.00043 0.00067 -0.00004 0.00064 2.92591 D7 -1.32869 -0.00039 -0.00038 -0.00055 -0.00092 -1.32961 D8 -1.66971 -0.00054 -0.00064 -0.00061 -0.00125 -1.67095 D9 1.24217 -0.00036 0.00051 -0.00027 0.00023 1.24240 D10 -1.62878 0.00014 0.00103 0.00011 0.00114 -1.62764 D11 0.40044 0.00018 -0.00002 -0.00040 -0.00042 0.40003 D12 0.05942 0.00003 -0.00028 -0.00046 -0.00074 0.05868 D13 -2.55706 0.00014 -0.00026 0.00019 -0.00007 -2.55712 D14 -3.01185 0.00010 -0.00029 0.00015 -0.00013 -3.01198 D15 -2.14504 0.00005 0.00018 0.00029 0.00047 -2.14457 D16 1.99043 0.00000 0.00003 0.00014 0.00017 1.99060 D17 -3.09267 -0.00002 -0.00017 -0.00036 -0.00053 -3.09320 D18 2.73572 -0.00006 -0.00020 -0.00040 -0.00059 2.73513 D19 -2.68065 -0.00011 0.00026 -0.00026 0.00001 -2.68065 D20 1.45481 -0.00016 0.00012 -0.00041 -0.00029 1.45452 D21 -2.07830 0.00011 -0.00016 -0.00026 -0.00042 -2.07872 D22 -2.53309 0.00007 -0.00019 -0.00029 -0.00049 -2.53358 D23 -1.66628 0.00002 0.00027 -0.00016 0.00012 -1.66616 D24 2.46919 -0.00003 0.00013 -0.00031 -0.00019 2.46900 D25 -3.11969 -0.00002 -0.00021 0.00007 -0.00015 -3.11984 D26 0.49033 0.00092 -0.00117 -0.00001 -0.00119 0.48914 D27 -1.23600 0.00034 -0.00113 -0.00026 -0.00140 -1.23740 D28 -0.24886 -0.00053 -0.00072 -0.00028 -0.00100 -0.24987 D29 -2.92203 0.00042 -0.00168 -0.00036 -0.00204 -2.92407 D30 1.63483 -0.00016 -0.00164 -0.00061 -0.00225 1.63258 D31 -2.27582 -0.00057 -0.00014 0.00002 -0.00012 -2.27594 D32 1.33420 0.00037 -0.00110 -0.00005 -0.00116 1.33304 D33 -0.39212 -0.00021 -0.00107 -0.00031 -0.00137 -0.39349 D34 -1.93323 -0.00043 -0.00025 0.00000 -0.00026 -1.93348 D35 1.67680 0.00051 -0.00121 -0.00008 -0.00130 1.67550 D36 -0.04953 -0.00007 -0.00118 -0.00034 -0.00151 -0.05104 D37 -2.68176 -0.00010 0.00051 -0.00017 0.00034 -2.68142 D38 -1.66709 0.00005 0.00072 -0.00019 0.00053 -1.66656 D39 -2.14532 0.00006 0.00033 0.00028 0.00061 -2.14471 D40 1.45088 -0.00013 0.00060 0.00016 0.00076 1.45163 D41 2.46554 0.00001 0.00081 0.00014 0.00095 2.46649 D42 1.98732 0.00002 0.00042 0.00061 0.00103 1.98835 D43 -3.09263 -0.00002 -0.00012 -0.00037 -0.00049 -3.09313 D44 -2.07797 0.00013 0.00009 -0.00039 -0.00030 -2.07827 D45 -2.55619 0.00014 -0.00030 0.00008 -0.00022 -2.55641 D46 2.73598 -0.00007 -0.00038 -0.00038 -0.00076 2.73521 D47 -2.53254 0.00007 -0.00017 -0.00040 -0.00057 -2.53311 D48 -3.01077 0.00008 -0.00056 0.00007 -0.00049 -3.01126 D49 2.42483 -0.00001 0.00054 0.00021 0.00074 2.42558 D50 -2.42642 0.00004 -0.00014 0.00015 0.00000 -2.42641 D51 3.13790 0.00001 0.00053 0.00030 0.00083 3.13873 D52 1.71397 -0.00006 0.00010 -0.00031 -0.00021 1.71376 D53 -3.13729 -0.00001 -0.00058 -0.00037 -0.00095 -3.13824 D54 2.42703 -0.00005 0.00009 -0.00022 -0.00013 2.42691 D55 -3.13975 0.00000 -0.00026 -0.00014 -0.00040 -3.14016 D56 -1.70782 0.00005 -0.00094 -0.00020 -0.00114 -1.70896 D57 -2.42669 0.00002 -0.00027 -0.00005 -0.00032 -2.42701 D58 -0.94296 0.00035 -0.00025 -0.00035 -0.00060 -0.94356 D59 2.68333 0.00010 -0.00060 0.00003 -0.00056 2.68276 D60 1.66821 -0.00002 -0.00051 -0.00001 -0.00052 1.66769 D61 2.13822 -0.00004 0.00085 0.00027 0.00111 2.13934 D62 -1.44974 0.00014 -0.00080 -0.00004 -0.00084 -1.45058 D63 -2.46486 0.00001 -0.00072 -0.00008 -0.00080 -2.46566 D64 -1.99484 0.00000 0.00064 0.00020 0.00083 -1.99401 D65 3.09950 0.00001 -0.00073 -0.00021 -0.00094 3.09855 D66 2.08438 -0.00012 -0.00065 -0.00025 -0.00090 2.08348 D67 2.55440 -0.00014 0.00071 0.00003 0.00073 2.55513 D68 -2.72856 0.00005 -0.00074 -0.00020 -0.00094 -2.72951 D69 2.53951 -0.00007 -0.00065 -0.00025 -0.00090 2.53861 D70 3.00952 -0.00009 0.00070 0.00003 0.00073 3.01026 D71 -2.02119 -0.00015 -0.00046 0.00034 -0.00012 -2.02131 D72 2.55540 -0.00014 0.00037 -0.00001 0.00036 2.55576 D73 3.01053 -0.00009 0.00054 -0.00005 0.00050 3.01103 D74 2.13811 -0.00004 0.00064 0.00033 0.00096 2.13907 D75 -1.99681 0.00001 0.00090 0.00019 0.00110 -1.99571 D76 3.09977 0.00000 -0.00090 -0.00022 -0.00111 3.09866 D77 -2.72828 0.00005 -0.00072 -0.00025 -0.00097 -2.72926 D78 2.68248 0.00010 -0.00063 0.00012 -0.00051 2.68197 D79 -1.45244 0.00014 -0.00036 -0.00001 -0.00037 -1.45281 D80 2.08490 -0.00014 -0.00109 -0.00018 -0.00127 2.08363 D81 2.54003 -0.00009 -0.00091 -0.00022 -0.00113 2.53890 D82 1.66761 -0.00004 -0.00082 0.00016 -0.00067 1.66695 D83 -2.46730 0.00001 -0.00055 0.00002 -0.00053 -2.46784 D84 -2.01579 -0.00015 -0.00122 -0.00010 -0.00132 -2.01710 D85 -0.94967 0.00038 0.00067 0.00022 0.00088 -0.94878 D86 0.40208 0.00019 -0.00035 -0.00053 -0.00088 0.40121 D87 0.06075 0.00005 -0.00040 -0.00061 -0.00100 0.05975 D88 1.24669 -0.00037 -0.00041 -0.00064 -0.00105 1.24565 D89 -1.61987 0.00011 -0.00053 -0.00068 -0.00121 -1.62109 D90 2.27597 0.00059 0.00026 0.00000 0.00026 2.27623 D91 1.93464 0.00045 0.00021 -0.00008 0.00013 1.93478 D92 3.12059 0.00003 0.00020 -0.00011 0.00009 3.12067 D93 0.25402 0.00051 0.00008 -0.00016 -0.00008 0.25394 D94 -1.33239 -0.00036 0.00087 -0.00009 0.00078 -1.33161 D95 -1.67372 -0.00050 0.00083 -0.00017 0.00065 -1.67306 D96 -0.48778 -0.00092 0.00081 -0.00020 0.00061 -0.48717 D97 2.92884 -0.00045 0.00069 -0.00025 0.00044 2.92929 D98 -0.39384 -0.00019 -0.00088 -0.00016 -0.00103 -0.39487 D99 -2.27143 -0.00061 -0.00122 -0.00033 -0.00155 -2.27298 D100 1.33597 0.00037 -0.00071 -0.00008 -0.00080 1.33518 D101 -0.05116 -0.00004 -0.00086 -0.00022 -0.00109 -0.05224 D102 -1.92875 -0.00046 -0.00121 -0.00040 -0.00161 -1.93035 D103 1.67866 0.00052 -0.00070 -0.00015 -0.00085 1.67781 D104 -1.24054 0.00038 -0.00068 0.00015 -0.00054 -1.24107 D105 -3.11813 -0.00004 -0.00103 -0.00003 -0.00106 -3.11918 D106 0.48928 0.00093 -0.00052 0.00022 -0.00030 0.48898 D107 1.62607 -0.00010 -0.00056 0.00015 -0.00041 1.62566 D108 -0.25152 -0.00051 -0.00091 -0.00002 -0.00093 -0.25245 D109 -2.92730 0.00046 -0.00040 0.00022 -0.00017 -2.92747 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003072 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-5.596581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088357 2.597828 0.640336 2 6 0 2.857854 2.011855 -0.345896 3 1 0 2.003387 2.131952 1.604564 4 1 0 1.934185 3.659574 0.634802 5 6 0 2.975317 2.564627 -1.606367 6 1 0 3.164424 0.989561 -0.209496 7 1 0 3.566055 2.072437 -2.356591 8 1 0 2.871434 3.624730 -1.734750 9 6 0 0.081802 2.153720 -0.144835 10 6 0 0.200003 2.710198 -1.403507 11 1 0 -0.508074 2.644082 0.607228 12 1 0 0.185254 1.093146 -0.019939 13 6 0 0.967761 2.125793 -2.391939 14 1 0 -0.101688 3.734595 -1.535195 15 1 0 1.054725 2.595919 -3.353922 16 1 0 1.118340 1.063547 -2.390917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381355 0.000000 3 H 1.074242 2.132799 0.000000 4 H 1.072896 2.128359 1.810761 0.000000 5 C 2.415673 1.381356 3.382593 2.702907 0.000000 6 H 2.113446 1.075952 2.438007 3.058643 2.113727 7 H 3.382484 2.132631 4.258664 3.759047 1.074271 8 H 2.703474 2.128490 3.759376 2.548417 1.072890 9 C 2.199998 2.786937 2.598723 2.511326 3.267622 10 C 2.784925 2.944554 3.554582 2.839614 2.786524 11 H 2.597054 3.554944 2.750343 2.645111 4.127994 12 H 2.514325 2.844831 2.650233 3.173956 3.530788 13 C 3.266993 2.787781 4.128510 3.528119 2.199995 14 H 3.289601 3.625073 4.105836 2.976457 3.292697 15 H 4.125833 3.555366 5.069695 4.220750 2.596845 16 H 3.533192 2.847334 4.229500 4.069391 2.513389 6 7 8 9 10 6 H 0.000000 7 H 2.438021 0.000000 8 H 3.058817 1.810745 0.000000 9 C 3.295755 4.127771 3.531819 0.000000 10 C 3.629607 3.556039 2.842997 1.381266 0.000000 11 H 4.109953 5.070456 4.227009 1.074247 2.132792 12 H 2.986991 4.224780 4.070020 1.072902 2.128224 13 C 3.298395 2.599082 2.510513 2.415612 1.381296 14 H 4.467681 4.109720 2.981836 2.113276 1.075987 15 H 4.113226 2.752359 2.642082 3.382359 2.132540 16 H 2.991744 2.647706 3.172310 2.703289 2.128328 11 12 13 14 15 11 H 0.000000 12 H 1.810923 0.000000 13 C 3.382561 2.702788 0.000000 14 H 2.438103 3.058691 2.113286 0.000000 15 H 4.258564 3.758956 1.074240 2.437548 0.000000 16 H 3.759280 2.548149 1.072866 3.058632 1.810963 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 -1.068228 -1.208677 -0.254852 2 6 0 -1.440882 -0.002000 0.304791 3 1 0 -1.356503 -2.131195 0.214033 4 1 0 -0.890182 -1.273296 -1.310897 5 6 0 -1.071708 1.206992 -0.252158 6 1 0 -1.807364 -0.003902 1.316404 7 1 0 -1.361619 2.127462 0.219799 8 1 0 -0.895512 1.275114 -1.308287 9 6 0 1.071809 -1.206554 0.255275 10 6 0 1.439753 0.000986 -0.305403 11 1 0 1.360189 -2.128398 -0.214883 12 1 0 0.897276 -1.271583 1.311886 13 6 0 1.069568 1.209055 0.252730 14 1 0 1.800036 0.000261 -1.319278 15 1 0 1.355298 2.130160 -0.220468 16 1 0 0.896502 1.276565 1.309391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625453 3.6638336 2.3304122 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 227.7288972375 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) = -231.615183819 A.U. after 9 cycles Convg = 0.4634D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010276152 -0.002278638 -0.004030816 2 6 0.000023717 0.000105518 0.000046092 3 1 -0.000034701 -0.000060286 -0.000021195 4 1 0.000039527 0.000008655 0.000041923 5 6 -0.010291856 -0.002219598 -0.004010940 6 1 -0.000061030 -0.000032694 -0.000055069 7 1 -0.000052054 -0.000033870 -0.000008634 8 1 0.000048888 0.000012049 0.000024238 9 6 0.010318034 0.002301084 0.004035351 10 6 0.000021551 -0.000013102 -0.000028833 11 1 0.000016134 0.000033702 -0.000017973 12 1 0.000015332 -0.000008863 0.000044063 13 6 0.010299054 0.002250113 0.004032231 14 1 -0.000089351 -0.000024762 -0.000027354 15 1 -0.000008173 -0.000006696 -0.000006861 16 1 0.000031079 -0.000032613 -0.000016223 ------------------------------------------------------------------- Cartesian Forces: Max 0.010318034 RMS 0.003257886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002335089 RMS 0.000482824 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.01D-06 DEPred=-5.60D-07 R= 1.80D+00 SS= 1.41D+00 RLast= 1.11D-02 DXNew= 2.4000D+00 3.3440D-02 Trust test= 1.80D+00 RLast= 1.11D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00494 0.01253 0.01438 0.01828 0.02434 Eigenvalues --- 0.02741 0.03299 0.03478 0.03868 0.04065 Eigenvalues --- 0.04206 0.04501 0.04631 0.04872 0.05287 Eigenvalues --- 0.05499 0.05655 0.06152 0.06385 0.06548 Eigenvalues --- 0.06738 0.08029 0.09216 0.09462 0.09787 Eigenvalues --- 0.10751 0.25464 0.25971 0.26228 0.26329 Eigenvalues --- 0.27577 0.27990 0.29134 0.29272 0.31672 Eigenvalues --- 0.32354 0.33146 0.36516 0.36531 0.37819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.77170105D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.88226 -2.79785 1.16865 -0.31160 0.05853 Iteration 1 RMS(Cart)= 0.00056760 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61038 0.00064 -0.00001 0.00001 0.00000 2.61038 R2 2.03002 0.00057 -0.00001 0.00001 0.00000 2.03002 R3 2.02748 0.00042 0.00008 -0.00008 0.00000 2.02748 R4 4.15739 -0.00234 0.00000 0.00000 0.00000 4.15739 R5 5.26275 -0.00117 0.00092 0.00034 0.00125 5.26400 R6 4.90772 -0.00139 0.00056 0.00000 0.00056 4.90829 R7 4.75139 -0.00122 -0.00175 -0.00035 -0.00211 4.74928 R8 2.61038 0.00063 -0.00014 0.00008 -0.00006 2.61032 R9 2.03326 0.00001 -0.00005 0.00009 0.00004 2.03330 R10 5.26655 -0.00122 0.00003 -0.00014 -0.00011 5.26643 R11 5.56440 -0.00061 0.00023 -0.00009 0.00014 5.56455 R12 5.37595 -0.00052 -0.00102 -0.00013 -0.00115 5.37481 R13 5.26814 -0.00118 -0.00073 -0.00019 -0.00092 5.26722 R14 5.38068 -0.00051 -0.00188 -0.00036 -0.00224 5.37844 R15 4.91087 -0.00138 -0.00012 -0.00027 -0.00039 4.91048 R16 4.74572 -0.00117 0.00120 0.00028 0.00148 4.74719 R17 5.36609 -0.00047 0.00266 0.00107 0.00373 5.36983 R18 2.03008 0.00058 -0.00001 -0.00003 -0.00004 2.03004 R19 2.02747 0.00040 0.00010 -0.00012 -0.00002 2.02745 R20 5.26577 -0.00120 0.00030 -0.00006 0.00025 5.26601 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90732 -0.00136 0.00092 0.00008 0.00100 4.90833 R23 4.74962 -0.00118 -0.00015 -0.00012 -0.00027 4.74934 R24 4.91155 -0.00140 -0.00079 -0.00039 -0.00118 4.91037 R25 5.37249 -0.00049 0.00013 0.00022 0.00035 5.37284 R26 4.74418 -0.00119 0.00041 0.00034 0.00075 4.74494 R27 2.61021 0.00064 -0.00007 0.00011 0.00004 2.61025 R28 2.03003 0.00057 0.00000 -0.00002 -0.00002 2.03002 R29 2.02749 0.00043 0.00009 -0.00012 -0.00002 2.02747 R30 2.61027 0.00065 -0.00002 0.00003 0.00001 2.61028 R31 2.03332 0.00000 -0.00006 0.00007 0.00001 2.03333 R32 2.03002 0.00056 0.00000 0.00001 0.00000 2.03002 R33 2.02742 0.00044 0.00008 -0.00006 0.00002 2.02744 A1 2.09548 -0.00022 -0.00020 -0.00006 -0.00026 2.09522 A2 2.08997 -0.00009 -0.00042 0.00019 -0.00023 2.08974 A3 2.15961 0.00044 -0.00007 -0.00008 -0.00015 2.15946 A4 2.00693 -0.00008 0.00036 -0.00011 0.00025 2.00718 A5 2.24286 0.00049 -0.00025 -0.00020 -0.00044 2.24241 A6 1.51085 0.00015 0.00032 0.00000 0.00032 1.51117 A7 1.48701 0.00008 -0.00056 -0.00034 -0.00090 1.48611 A8 1.40873 0.00025 0.00048 -0.00001 0.00047 1.40920 A9 2.07385 0.00062 0.00085 0.00016 0.00101 2.07486 A10 0.81210 0.00038 -0.00018 -0.00003 -0.00021 0.81189 A11 0.82057 0.00040 0.00004 0.00002 0.00006 0.82062 A12 0.72362 0.00036 0.00012 -0.00001 0.00011 0.72373 A13 2.12833 -0.00021 0.00006 0.00004 0.00010 2.12844 A14 2.06151 0.00004 0.00024 -0.00014 0.00010 2.06161 A15 1.70014 -0.00008 0.00027 0.00018 0.00045 1.70059 A16 1.88993 -0.00007 0.00010 0.00021 0.00030 1.89023 A17 2.06197 0.00005 -0.00052 0.00006 -0.00046 2.06151 A18 1.70133 -0.00009 0.00002 0.00004 0.00005 1.70138 A19 1.88985 -0.00006 0.00042 0.00017 0.00058 1.89043 A20 1.89973 0.00008 -0.00055 -0.00025 -0.00080 1.89893 A21 2.12711 0.00015 -0.00123 -0.00034 -0.00157 2.12553 A22 1.51709 -0.00006 -0.00064 -0.00024 -0.00088 1.51621 A23 1.90186 0.00007 -0.00146 -0.00033 -0.00179 1.90007 A24 1.51945 -0.00006 -0.00158 -0.00035 -0.00192 1.51753 A25 0.89634 0.00040 0.00005 0.00006 0.00012 0.89645 A26 1.00063 0.00039 0.00006 0.00015 0.00020 1.00083 A27 0.75212 0.00026 0.00007 0.00004 0.00012 0.75224 A28 0.75185 0.00025 0.00002 0.00007 0.00008 0.75194 A29 1.00077 0.00041 0.00022 0.00012 0.00034 1.00111 A30 0.92829 0.00031 0.00016 0.00022 0.00038 0.92867 A31 2.09516 -0.00023 0.00000 -0.00002 -0.00002 2.09514 A32 2.09019 -0.00004 0.00004 0.00009 0.00013 2.09032 A33 2.16035 0.00045 -0.00043 -0.00012 -0.00055 2.15981 A34 2.00687 -0.00012 0.00023 -0.00002 0.00022 2.00708 A35 2.24268 0.00049 -0.00050 -0.00020 -0.00071 2.24197 A36 1.51302 0.00014 -0.00057 -0.00023 -0.00080 1.51222 A37 1.48535 0.00009 -0.00015 -0.00023 -0.00038 1.48497 A38 1.40601 0.00023 0.00053 0.00024 0.00077 1.40678 A39 2.07285 0.00060 0.00030 0.00022 0.00052 2.07337 A40 0.81172 0.00039 -0.00011 0.00000 -0.00011 0.81161 A41 0.82039 0.00040 -0.00012 0.00005 -0.00006 0.82032 A42 0.72380 0.00037 0.00000 -0.00004 -0.00005 0.72375 A43 0.81151 0.00039 -0.00005 0.00002 -0.00002 0.81148 A44 0.82056 0.00039 -0.00017 0.00003 -0.00014 0.82042 A45 2.24044 0.00050 0.00031 0.00003 0.00033 2.24077 A46 0.72367 0.00037 0.00003 -0.00003 -0.00001 0.72366 A47 2.15739 0.00046 0.00047 0.00017 0.00063 2.15802 A48 1.50933 0.00015 0.00065 0.00014 0.00079 1.51011 A49 1.41219 0.00020 -0.00132 -0.00036 -0.00167 1.41052 A50 1.48467 0.00010 0.00020 -0.00015 0.00005 1.48472 A51 2.07770 0.00058 -0.00117 -0.00025 -0.00142 2.07628 A52 2.09559 -0.00023 -0.00015 -0.00007 -0.00021 2.09538 A53 2.08987 -0.00003 0.00010 0.00013 0.00023 2.09010 A54 2.00719 -0.00013 0.00012 -0.00005 0.00007 2.00726 A55 0.89693 0.00040 -0.00012 0.00000 -0.00012 0.89680 A56 1.00195 0.00039 -0.00013 0.00000 -0.00013 1.00182 A57 1.70238 -0.00009 -0.00040 -0.00004 -0.00045 1.70194 A58 1.89479 0.00011 0.00074 0.00037 0.00111 1.89589 A59 0.75280 0.00024 -0.00027 -0.00003 -0.00030 0.75250 A60 0.75244 0.00025 -0.00003 0.00001 -0.00002 0.75242 A61 2.12097 0.00019 0.00071 0.00028 0.00099 2.12196 A62 1.00210 0.00038 -0.00040 0.00000 -0.00040 1.00170 A63 0.93008 0.00030 -0.00039 0.00005 -0.00034 0.92974 A64 1.89195 -0.00008 -0.00054 0.00000 -0.00054 1.89141 A65 1.51154 -0.00002 0.00087 0.00044 0.00132 1.51286 A66 1.70169 -0.00010 -0.00011 -0.00001 -0.00012 1.70157 A67 1.89661 0.00011 0.00049 0.00008 0.00057 1.89719 A68 1.89249 -0.00008 -0.00039 -0.00010 -0.00048 1.89201 A69 1.51372 -0.00002 0.00049 0.00011 0.00061 1.51432 A70 2.12844 -0.00021 0.00002 0.00003 0.00005 2.12849 A71 2.06132 0.00005 -0.00033 0.00013 -0.00019 2.06113 A72 2.06129 0.00005 0.00034 -0.00013 0.00021 2.06150 A73 0.81123 0.00038 0.00010 0.00005 0.00015 0.81138 A74 0.82053 0.00040 0.00006 0.00002 0.00007 0.82061 A75 2.23984 0.00051 0.00064 0.00010 0.00074 2.24058 A76 0.72371 0.00036 0.00012 -0.00002 0.00009 0.72381 A77 2.15869 0.00044 0.00027 0.00001 0.00028 2.15897 A78 1.51099 0.00016 0.00025 -0.00001 0.00025 1.51124 A79 1.40945 0.00023 0.00014 -0.00010 0.00004 1.40949 A80 1.48242 0.00011 0.00080 0.00010 0.00090 1.48332 A81 2.07656 0.00060 -0.00007 -0.00012 -0.00019 2.07637 A82 2.09514 -0.00022 -0.00006 -0.00003 -0.00009 2.09505 A83 2.09004 -0.00008 -0.00041 0.00018 -0.00023 2.08981 A84 2.00732 -0.00009 0.00021 -0.00013 0.00008 2.00740 D1 3.12135 0.00003 -0.00019 -0.00021 -0.00039 3.12096 D2 0.25131 0.00052 0.00082 -0.00006 0.00076 0.25207 D3 2.27898 0.00057 -0.00066 -0.00040 -0.00106 2.27792 D4 1.93763 0.00042 -0.00092 -0.00041 -0.00133 1.93630 D5 -0.48724 -0.00093 -0.00072 -0.00017 -0.00088 -0.48812 D6 2.92591 -0.00044 0.00029 -0.00002 0.00027 2.92618 D7 -1.32961 -0.00038 -0.00119 -0.00036 -0.00155 -1.33116 D8 -1.67095 -0.00053 -0.00145 -0.00037 -0.00182 -1.67278 D9 1.24240 -0.00036 -0.00042 -0.00009 -0.00051 1.24189 D10 -1.62764 0.00013 0.00058 0.00006 0.00065 -1.62700 D11 0.40003 0.00019 -0.00089 -0.00029 -0.00118 0.39885 D12 0.05868 0.00003 -0.00116 -0.00029 -0.00145 0.05723 D13 -2.55712 0.00013 0.00045 0.00022 0.00067 -2.55646 D14 -3.01198 0.00009 0.00040 0.00026 0.00066 -3.01132 D15 -2.14457 0.00005 0.00084 0.00038 0.00122 -2.14335 D16 1.99060 0.00000 0.00039 0.00040 0.00079 1.99139 D17 -3.09320 -0.00002 -0.00088 -0.00030 -0.00119 -3.09439 D18 2.73513 -0.00006 -0.00093 -0.00026 -0.00120 2.73393 D19 -2.68065 -0.00010 -0.00049 -0.00015 -0.00063 -2.68128 D20 1.45452 -0.00015 -0.00094 -0.00013 -0.00107 1.45345 D21 -2.07872 0.00011 -0.00064 -0.00032 -0.00095 -2.07967 D22 -2.53358 0.00007 -0.00069 -0.00028 -0.00096 -2.53454 D23 -1.66616 0.00002 -0.00024 -0.00016 -0.00040 -1.66656 D24 2.46900 -0.00003 -0.00070 -0.00014 -0.00083 2.46817 D25 -3.11984 -0.00003 0.00018 0.00006 0.00023 -3.11961 D26 0.48914 0.00093 -0.00054 -0.00007 -0.00061 0.48853 D27 -1.23740 0.00034 -0.00100 -0.00039 -0.00140 -1.23879 D28 -0.24987 -0.00052 -0.00072 -0.00013 -0.00084 -0.25071 D29 -2.92407 0.00044 -0.00143 -0.00025 -0.00168 -2.92575 D30 1.63258 -0.00015 -0.00190 -0.00057 -0.00247 1.63011 D31 -2.27594 -0.00057 0.00015 0.00012 0.00028 -2.27566 D32 1.33304 0.00038 -0.00056 0.00000 -0.00056 1.33248 D33 -0.39349 -0.00021 -0.00103 -0.00032 -0.00135 -0.39485 D34 -1.93348 -0.00044 0.00001 0.00004 0.00006 -1.93343 D35 1.67550 0.00052 -0.00070 -0.00009 -0.00079 1.67471 D36 -0.05104 -0.00007 -0.00117 -0.00041 -0.00157 -0.05261 D37 -2.68142 -0.00010 -0.00019 -0.00009 -0.00028 -2.68170 D38 -1.66656 0.00004 -0.00003 -0.00017 -0.00020 -1.66676 D39 -2.14471 0.00005 0.00091 0.00037 0.00128 -2.14343 D40 1.45163 -0.00014 0.00060 -0.00008 0.00052 1.45215 D41 2.46649 0.00000 0.00076 -0.00016 0.00059 2.46709 D42 1.98835 0.00002 0.00169 0.00038 0.00207 1.99042 D43 -3.09313 -0.00002 -0.00087 -0.00032 -0.00118 -3.09431 D44 -2.07827 0.00012 -0.00071 -0.00040 -0.00111 -2.07937 D45 -2.55641 0.00014 0.00023 0.00014 0.00037 -2.55604 D46 2.73521 -0.00007 -0.00101 -0.00026 -0.00127 2.73394 D47 -2.53311 0.00007 -0.00085 -0.00035 -0.00119 -2.53431 D48 -3.01126 0.00009 0.00009 0.00020 0.00029 -3.01097 D49 2.42558 -0.00002 0.00080 -0.00016 0.00064 2.42621 D50 -2.42641 0.00004 0.00040 -0.00006 0.00034 -2.42608 D51 3.13873 0.00001 0.00083 0.00028 0.00111 3.13984 D52 1.71376 -0.00007 -0.00059 -0.00042 -0.00101 1.71274 D53 -3.13824 -0.00001 -0.00099 -0.00032 -0.00131 -3.13955 D54 2.42691 -0.00004 -0.00056 0.00002 -0.00054 2.42637 D55 -3.14016 0.00000 -0.00040 -0.00014 -0.00054 -3.14069 D56 -1.70896 0.00006 -0.00080 -0.00004 -0.00083 -1.70980 D57 -2.42701 0.00003 -0.00037 0.00030 -0.00006 -2.42707 D58 -0.94356 0.00036 -0.00093 -0.00037 -0.00130 -0.94486 D59 2.68276 0.00010 -0.00011 -0.00006 -0.00017 2.68260 D60 1.66769 -0.00002 -0.00020 0.00001 -0.00019 1.66750 D61 2.13934 -0.00004 0.00074 0.00011 0.00085 2.14019 D62 -1.45058 0.00014 -0.00026 -0.00026 -0.00051 -1.45110 D63 -2.46566 0.00002 -0.00034 -0.00019 -0.00054 -2.46619 D64 -1.99401 0.00000 0.00060 -0.00009 0.00051 -1.99350 D65 3.09855 0.00001 -0.00065 -0.00020 -0.00085 3.09770 D66 2.08348 -0.00011 -0.00074 -0.00014 -0.00087 2.08261 D67 2.55513 -0.00013 0.00020 -0.00003 0.00017 2.55530 D68 -2.72951 0.00005 -0.00067 -0.00027 -0.00094 -2.73044 D69 2.53861 -0.00007 -0.00076 -0.00020 -0.00096 2.53765 D70 3.01026 -0.00009 0.00018 -0.00010 0.00008 3.01034 D71 -2.02131 -0.00012 0.00034 0.00040 0.00075 -2.02056 D72 2.55576 -0.00014 -0.00006 -0.00008 -0.00014 2.55562 D73 3.01103 -0.00009 -0.00005 -0.00017 -0.00022 3.01081 D74 2.13907 -0.00004 0.00073 0.00017 0.00090 2.13997 D75 -1.99571 0.00001 0.00049 0.00035 0.00084 -1.99487 D76 3.09866 0.00000 -0.00076 -0.00021 -0.00097 3.09769 D77 -2.72926 0.00005 -0.00075 -0.00030 -0.00105 -2.73031 D78 2.68197 0.00010 0.00003 0.00004 0.00007 2.68204 D79 -1.45281 0.00015 -0.00021 0.00022 0.00001 -1.45280 D80 2.08363 -0.00013 -0.00088 -0.00012 -0.00099 2.08264 D81 2.53890 -0.00008 -0.00086 -0.00021 -0.00107 2.53783 D82 1.66695 -0.00003 -0.00009 0.00013 0.00005 1.66699 D83 -2.46784 0.00002 -0.00032 0.00031 -0.00001 -2.46785 D84 -2.01710 -0.00012 -0.00087 0.00000 -0.00087 -2.01798 D85 -0.94878 0.00038 0.00060 0.00013 0.00072 -0.94806 D86 0.40121 0.00019 -0.00126 -0.00041 -0.00167 0.39954 D87 0.05975 0.00006 -0.00141 -0.00042 -0.00183 0.05792 D88 1.24565 -0.00036 -0.00148 -0.00040 -0.00188 1.24377 D89 -1.62109 0.00011 -0.00165 -0.00055 -0.00220 -1.62329 D90 2.27623 0.00059 -0.00007 -0.00013 -0.00020 2.27603 D91 1.93478 0.00045 -0.00021 -0.00014 -0.00036 1.93442 D92 3.12067 0.00003 -0.00028 -0.00013 -0.00041 3.12026 D93 0.25394 0.00050 -0.00045 -0.00028 -0.00073 0.25321 D94 -1.33161 -0.00038 0.00016 -0.00013 0.00003 -1.33157 D95 -1.67306 -0.00051 0.00002 -0.00014 -0.00012 -1.67319 D96 -0.48717 -0.00093 -0.00005 -0.00012 -0.00018 -0.48734 D97 2.92929 -0.00046 -0.00022 -0.00027 -0.00050 2.92879 D98 -0.39487 -0.00019 -0.00059 -0.00019 -0.00079 -0.39566 D99 -2.27298 -0.00060 -0.00113 -0.00017 -0.00130 -2.27428 D100 1.33518 0.00037 -0.00054 -0.00018 -0.00072 1.33445 D101 -0.05224 -0.00004 -0.00071 -0.00031 -0.00102 -0.05326 D102 -1.93035 -0.00045 -0.00124 -0.00029 -0.00153 -1.93188 D103 1.67781 0.00051 -0.00066 -0.00030 -0.00095 1.67685 D104 -1.24107 0.00037 0.00009 -0.00002 0.00007 -1.24100 D105 -3.11918 -0.00003 -0.00044 0.00001 -0.00043 -3.11962 D106 0.48898 0.00093 0.00014 0.00000 0.00014 0.48912 D107 1.62566 -0.00010 0.00016 0.00017 0.00033 1.62600 D108 -0.25245 -0.00050 -0.00037 0.00019 -0.00018 -0.25262 D109 -2.92747 0.00046 0.00022 0.00019 0.00040 -2.92707 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002628 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-2.230143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088477 2.597475 0.640600 2 6 0 2.857781 2.011919 -0.346031 3 1 0 2.003289 2.130622 1.604336 4 1 0 1.935396 3.659383 0.636007 5 6 0 2.975428 2.565337 -1.606166 6 1 0 3.163229 0.989100 -0.210886 7 1 0 3.565852 2.073267 -2.356687 8 1 0 2.871326 3.625454 -1.734183 9 6 0 0.081825 2.154327 -0.144862 10 6 0 0.199889 2.710001 -1.403924 11 1 0 -0.508216 2.645208 0.606719 12 1 0 0.185715 1.093924 -0.018986 13 6 0 0.968157 2.125429 -2.391868 14 1 0 -0.102751 3.734044 -1.536249 15 1 0 1.054572 2.594841 -3.354252 16 1 0 1.119165 1.063235 -2.389990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381356 0.000000 3 H 1.074243 2.132646 0.000000 4 H 1.072895 2.128222 1.810906 0.000000 5 C 2.415714 1.381323 3.382508 2.702952 0.000000 6 H 2.113526 1.075975 2.437943 3.058630 2.113433 7 H 3.382479 2.132573 4.258474 3.759039 1.074251 8 H 2.703551 2.128531 3.759484 2.548513 1.072881 9 C 2.199996 2.786877 2.598516 2.512106 3.267610 10 C 2.785589 2.944630 3.554935 2.841590 2.786655 11 H 2.597353 3.555098 2.750945 2.645874 4.127834 12 H 2.513210 2.844225 2.648301 3.173639 3.530821 13 C 3.267079 2.787295 4.128096 3.529391 2.199996 14 H 3.291191 3.625890 4.107267 2.979650 3.293319 15 H 4.126476 3.555384 5.069828 4.222709 2.597376 16 H 3.532411 2.846148 4.227958 4.069751 2.513245 6 7 8 9 10 6 H 0.000000 7 H 2.437618 0.000000 8 H 3.058758 1.810846 0.000000 9 C 3.295021 4.127612 3.531497 0.000000 10 C 3.628529 3.555685 2.843185 1.381286 0.000000 11 H 4.109827 5.070199 4.226347 1.074238 2.132674 12 H 2.985533 4.224842 4.069774 1.072889 2.128371 13 C 3.296402 2.598456 2.510912 2.415669 1.381302 14 H 4.467430 4.109738 2.982634 2.113180 1.075994 15 H 4.111640 2.752036 2.643366 3.382376 2.132492 16 H 2.988676 2.647177 3.172557 2.703174 2.128199 11 12 13 14 15 11 H 0.000000 12 H 1.810946 0.000000 13 C 3.382510 2.703107 0.000000 14 H 2.437678 3.058681 2.113427 0.000000 15 H 4.258419 3.759210 1.074243 2.437686 0.000000 16 H 3.759158 2.548320 1.072875 3.058622 1.811018 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 -1.068922 -1.208447 -0.254409 2 6 0 -1.440708 -0.001316 0.304837 3 1 0 -1.357216 -2.130453 0.215473 4 1 0 -0.892299 -1.273621 -1.310657 5 6 0 -1.071320 1.207265 -0.252780 6 1 0 -1.805665 -0.002299 1.317026 7 1 0 -1.360420 2.128019 0.219078 8 1 0 -0.895067 1.274891 -1.308921 9 6 0 1.071361 -1.207001 0.254680 10 6 0 1.440037 0.000706 -0.305205 11 1 0 1.359681 -2.128586 -0.216001 12 1 0 0.896080 -1.272710 1.311114 13 6 0 1.069726 1.208666 0.253091 14 1 0 1.801387 0.000077 -1.318709 15 1 0 1.356461 2.129830 -0.219388 16 1 0 0.896016 1.275610 1.309692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625100 3.6637798 2.3303535 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 227.7281796699 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) = -231.615184750 A.U. after 9 cycles Convg = 0.4259D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010217006 -0.002270348 -0.004048393 2 6 -0.000011617 0.000048485 -0.000006374 3 1 -0.000051032 -0.000032454 -0.000011831 4 1 -0.000007040 0.000007610 0.000050861 5 6 -0.010332419 -0.002241823 -0.004033427 6 1 -0.000026893 -0.000007390 -0.000003452 7 1 -0.000026474 -0.000018076 -0.000012480 8 1 0.000065537 0.000019940 0.000023424 9 6 0.010353184 0.002293627 0.004046535 10 6 0.000031526 0.000004043 0.000020053 11 1 0.000010454 0.000020259 -0.000000568 12 1 -0.000025986 -0.000017271 0.000018659 13 6 0.010228874 0.002248571 0.004040663 14 1 -0.000060021 -0.000025491 -0.000045027 15 1 0.000022941 -0.000006604 -0.000003891 16 1 0.000045973 -0.000023077 -0.000034751 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353184 RMS 0.003255928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002336019 RMS 0.000483023 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.31D-07 DEPred=-2.23D-07 R= 4.18D+00 Trust test= 4.18D+00 RLast= 1.27D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00353 0.00846 0.01418 0.01825 0.02409 Eigenvalues --- 0.02706 0.02800 0.03441 0.03883 0.04059 Eigenvalues --- 0.04158 0.04491 0.04595 0.04936 0.05295 Eigenvalues --- 0.05511 0.05605 0.06132 0.06380 0.06540 Eigenvalues --- 0.06691 0.08281 0.09195 0.09473 0.09851 Eigenvalues --- 0.10782 0.25446 0.25936 0.26183 0.26322 Eigenvalues --- 0.27573 0.28037 0.29120 0.29306 0.31689 Eigenvalues --- 0.32346 0.33121 0.36504 0.36527 0.37870 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.74410407D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.10958 -3.97614 2.21916 -0.36231 0.00970 Iteration 1 RMS(Cart)= 0.00068716 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61038 0.00064 -0.00009 0.00003 -0.00005 2.61033 R2 2.03002 0.00058 0.00004 -0.00001 0.00004 2.03006 R3 2.02748 0.00043 0.00002 0.00002 0.00005 2.02752 R4 4.15739 -0.00234 0.00000 0.00000 0.00000 4.15739 R5 5.26400 -0.00117 0.00174 0.00003 0.00177 5.26577 R6 4.90829 -0.00139 0.00016 0.00009 0.00025 4.90854 R7 4.74928 -0.00121 -0.00140 0.00007 -0.00133 4.74795 R8 2.61032 0.00064 0.00000 -0.00004 -0.00004 2.61028 R9 2.03330 0.00000 0.00012 -0.00010 0.00002 2.03332 R10 5.26643 -0.00122 -0.00058 -0.00001 -0.00059 5.26585 R11 5.56455 -0.00062 -0.00015 -0.00006 -0.00021 5.56434 R12 5.37481 -0.00051 -0.00046 0.00011 -0.00035 5.37445 R13 5.26722 -0.00118 -0.00049 -0.00019 -0.00068 5.26654 R14 5.37844 -0.00050 -0.00089 -0.00054 -0.00144 5.37700 R15 4.91048 -0.00139 -0.00084 -0.00024 -0.00108 4.90941 R16 4.74719 -0.00118 0.00159 -0.00007 0.00152 4.74871 R17 5.36983 -0.00048 0.00523 0.00002 0.00525 5.37508 R18 2.03004 0.00058 -0.00004 0.00003 -0.00001 2.03003 R19 2.02745 0.00041 -0.00004 0.00008 0.00004 2.02749 R20 5.26601 -0.00121 -0.00022 0.00004 -0.00018 5.26583 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90833 -0.00137 0.00064 -0.00010 0.00055 4.90887 R23 4.74934 -0.00119 -0.00016 -0.00021 -0.00037 4.74897 R24 4.91037 -0.00139 -0.00157 -0.00002 -0.00159 4.90878 R25 5.37284 -0.00049 0.00105 0.00027 0.00132 5.37416 R26 4.74494 -0.00119 0.00157 0.00036 0.00193 4.74687 R27 2.61025 0.00064 0.00009 -0.00003 0.00005 2.61030 R28 2.03002 0.00058 -0.00001 0.00003 0.00001 2.03003 R29 2.02747 0.00042 -0.00005 0.00008 0.00003 2.02749 R30 2.61028 0.00065 -0.00006 0.00005 -0.00001 2.61027 R31 2.03333 0.00000 0.00008 -0.00009 -0.00001 2.03333 R32 2.03002 0.00057 0.00004 0.00000 0.00004 2.03006 R33 2.02744 0.00044 0.00005 0.00002 0.00006 2.02751 A1 2.09522 -0.00021 -0.00024 -0.00002 -0.00026 2.09496 A2 2.08974 -0.00008 0.00045 -0.00001 0.00044 2.09017 A3 2.15946 0.00044 -0.00031 -0.00002 -0.00033 2.15913 A4 2.00718 -0.00009 -0.00024 0.00012 -0.00013 2.00705 A5 2.24241 0.00049 -0.00079 -0.00016 -0.00095 2.24146 A6 1.51117 0.00015 0.00023 -0.00008 0.00016 1.51133 A7 1.48611 0.00008 -0.00133 -0.00019 -0.00152 1.48459 A8 1.40920 0.00024 0.00011 -0.00006 0.00005 1.40926 A9 2.07486 0.00061 0.00091 -0.00004 0.00086 2.07572 A10 0.81189 0.00038 -0.00025 -0.00001 -0.00026 0.81163 A11 0.82062 0.00040 -0.00003 -0.00001 -0.00003 0.82059 A12 0.72373 0.00036 0.00006 0.00000 0.00007 0.72380 A13 2.12844 -0.00021 0.00037 0.00000 0.00037 2.12881 A14 2.06161 0.00004 -0.00014 -0.00011 -0.00025 2.06136 A15 1.70059 -0.00008 0.00074 0.00005 0.00079 1.70138 A16 1.89023 -0.00006 0.00075 0.00005 0.00081 1.89104 A17 2.06151 0.00006 -0.00046 0.00011 -0.00035 2.06116 A18 1.70138 -0.00009 0.00001 0.00003 0.00004 1.70142 A19 1.89043 -0.00006 0.00051 0.00007 0.00058 1.89101 A20 1.89893 0.00008 -0.00075 -0.00008 -0.00084 1.89809 A21 2.12553 0.00016 -0.00154 -0.00008 -0.00163 2.12391 A22 1.51621 -0.00005 -0.00081 -0.00009 -0.00090 1.51531 A23 1.90007 0.00009 -0.00172 -0.00006 -0.00177 1.89830 A24 1.51753 -0.00005 -0.00179 -0.00009 -0.00188 1.51565 A25 0.89645 0.00040 0.00019 0.00002 0.00021 0.89667 A26 1.00083 0.00039 0.00050 0.00004 0.00054 1.00138 A27 0.75224 0.00026 0.00011 0.00000 0.00011 0.75235 A28 0.75194 0.00025 0.00016 0.00005 0.00021 0.75215 A29 1.00111 0.00040 0.00041 0.00001 0.00043 1.00154 A30 0.92867 0.00031 0.00075 0.00002 0.00077 0.92944 A31 2.09514 -0.00023 -0.00011 0.00000 -0.00011 2.09503 A32 2.09032 -0.00004 0.00013 -0.00003 0.00010 2.09042 A33 2.15981 0.00045 -0.00030 -0.00007 -0.00037 2.15944 A34 2.00708 -0.00012 0.00011 0.00000 0.00011 2.00719 A35 2.24197 0.00049 -0.00089 -0.00001 -0.00090 2.24107 A36 1.51222 0.00014 -0.00086 -0.00005 -0.00091 1.51132 A37 1.48497 0.00009 -0.00095 0.00001 -0.00094 1.48403 A38 1.40678 0.00023 0.00098 0.00020 0.00118 1.40796 A39 2.07337 0.00061 0.00092 0.00022 0.00114 2.07451 A40 0.81161 0.00039 -0.00005 0.00001 -0.00004 0.81157 A41 0.82032 0.00040 0.00014 0.00002 0.00016 0.82048 A42 0.72375 0.00037 -0.00012 0.00005 -0.00007 0.72368 A43 0.81148 0.00039 0.00005 0.00002 0.00007 0.81155 A44 0.82042 0.00039 0.00006 0.00001 0.00008 0.82050 A45 2.24077 0.00050 0.00013 0.00005 0.00019 2.24096 A46 0.72366 0.00037 -0.00008 0.00006 -0.00003 0.72364 A47 2.15802 0.00046 0.00092 0.00005 0.00097 2.15900 A48 1.51011 0.00015 0.00072 0.00008 0.00080 1.51092 A49 1.41052 0.00021 -0.00155 -0.00005 -0.00160 1.40891 A50 1.48472 0.00010 -0.00056 0.00002 -0.00055 1.48417 A51 2.07628 0.00059 -0.00109 0.00003 -0.00107 2.07521 A52 2.09538 -0.00023 -0.00031 -0.00001 -0.00033 2.09505 A53 2.09010 -0.00003 0.00027 -0.00002 0.00025 2.09035 A54 2.00726 -0.00012 -0.00004 -0.00001 -0.00005 2.00722 A55 0.89680 0.00040 -0.00006 -0.00001 -0.00006 0.89674 A56 1.00182 0.00040 -0.00009 -0.00004 -0.00013 1.00169 A57 1.70194 -0.00008 -0.00019 -0.00004 -0.00023 1.70171 A58 1.89589 0.00011 0.00128 0.00021 0.00149 1.89739 A59 0.75250 0.00025 -0.00023 0.00001 -0.00022 0.75228 A60 0.75242 0.00025 -0.00003 -0.00001 -0.00005 0.75238 A61 2.12196 0.00018 0.00111 0.00015 0.00126 2.12322 A62 1.00170 0.00038 -0.00013 -0.00001 -0.00014 1.00156 A63 0.92974 0.00030 -0.00002 -0.00005 -0.00007 0.92966 A64 1.89141 -0.00007 -0.00011 -0.00003 -0.00014 1.89127 A65 1.51286 -0.00003 0.00157 0.00021 0.00177 1.51463 A66 1.70157 -0.00010 -0.00016 0.00002 -0.00015 1.70142 A67 1.89719 0.00010 0.00066 0.00002 0.00069 1.89787 A68 1.89201 -0.00008 -0.00060 -0.00004 -0.00064 1.89137 A69 1.51432 -0.00003 0.00072 0.00002 0.00075 1.51507 A70 2.12849 -0.00021 0.00034 0.00000 0.00033 2.12882 A71 2.06113 0.00006 -0.00020 0.00014 -0.00006 2.06107 A72 2.06150 0.00004 -0.00002 -0.00011 -0.00013 2.06137 A73 0.81138 0.00039 0.00012 0.00002 0.00014 0.81152 A74 0.82061 0.00040 -0.00002 0.00000 -0.00002 0.82058 A75 2.24058 0.00050 0.00045 -0.00003 0.00042 2.24100 A76 0.72381 0.00036 0.00004 0.00000 0.00004 0.72384 A77 2.15897 0.00044 0.00011 0.00002 0.00013 2.15909 A78 1.51124 0.00015 0.00019 -0.00008 0.00011 1.51135 A79 1.40949 0.00023 -0.00029 -0.00008 -0.00036 1.40913 A80 1.48332 0.00010 0.00055 -0.00001 0.00055 1.48387 A81 2.07637 0.00059 -0.00030 -0.00014 -0.00044 2.07594 A82 2.09505 -0.00021 -0.00011 0.00000 -0.00011 2.09494 A83 2.08981 -0.00008 0.00043 -0.00002 0.00041 2.09022 A84 2.00740 -0.00009 -0.00039 0.00010 -0.00029 2.00711 D1 3.12096 0.00003 -0.00107 -0.00013 -0.00119 3.11976 D2 0.25207 0.00051 -0.00003 -0.00016 -0.00018 0.25189 D3 2.27792 0.00058 -0.00166 -0.00024 -0.00190 2.27602 D4 1.93630 0.00043 -0.00179 -0.00028 -0.00207 1.93423 D5 -0.48812 -0.00092 -0.00123 0.00012 -0.00110 -0.48922 D6 2.92618 -0.00044 -0.00018 0.00009 -0.00009 2.92609 D7 -1.33116 -0.00037 -0.00182 0.00001 -0.00181 -1.33297 D8 -1.67278 -0.00052 -0.00195 -0.00003 -0.00198 -1.67476 D9 1.24189 -0.00036 -0.00094 0.00002 -0.00093 1.24096 D10 -1.62700 0.00012 0.00010 -0.00001 0.00009 -1.62691 D11 0.39885 0.00019 -0.00154 -0.00009 -0.00163 0.39722 D12 0.05723 0.00004 -0.00166 -0.00014 -0.00180 0.05543 D13 -2.55646 0.00013 0.00109 0.00008 0.00118 -2.55528 D14 -3.01132 0.00009 0.00112 0.00006 0.00118 -3.01014 D15 -2.14335 0.00004 0.00158 0.00015 0.00172 -2.14162 D16 1.99139 0.00000 0.00121 0.00021 0.00142 1.99281 D17 -3.09439 -0.00001 -0.00146 -0.00010 -0.00156 -3.09595 D18 2.73393 -0.00005 -0.00143 -0.00012 -0.00155 2.73237 D19 -2.68128 -0.00010 -0.00098 -0.00004 -0.00101 -2.68229 D20 1.45345 -0.00015 -0.00134 0.00003 -0.00132 1.45214 D21 -2.07967 0.00011 -0.00123 -0.00009 -0.00131 -2.08099 D22 -2.53454 0.00007 -0.00120 -0.00011 -0.00131 -2.53585 D23 -1.66656 0.00002 -0.00074 -0.00002 -0.00077 -1.66733 D24 2.46817 -0.00002 -0.00111 0.00004 -0.00107 2.46710 D25 -3.11961 -0.00003 0.00037 -0.00005 0.00032 -3.11929 D26 0.48853 0.00093 0.00002 0.00003 0.00005 0.48858 D27 -1.23879 0.00034 -0.00123 -0.00018 -0.00141 -1.24020 D28 -0.25071 -0.00052 -0.00063 -0.00006 -0.00068 -0.25139 D29 -2.92575 0.00045 -0.00098 0.00003 -0.00095 -2.92670 D30 1.63011 -0.00014 -0.00222 -0.00018 -0.00241 1.62770 D31 -2.27566 -0.00058 0.00047 -0.00002 0.00045 -2.27521 D32 1.33248 0.00039 0.00012 0.00006 0.00018 1.33266 D33 -0.39485 -0.00021 -0.00113 -0.00015 -0.00128 -0.39612 D34 -1.93343 -0.00044 0.00023 -0.00003 0.00020 -1.93323 D35 1.67471 0.00053 -0.00012 0.00006 -0.00007 1.67465 D36 -0.05261 -0.00007 -0.00137 -0.00015 -0.00152 -0.05414 D37 -2.68170 -0.00010 -0.00071 -0.00002 -0.00073 -2.68243 D38 -1.66676 0.00003 -0.00089 0.00005 -0.00084 -1.66760 D39 -2.14343 0.00005 0.00150 0.00014 0.00163 -2.14180 D40 1.45215 -0.00015 0.00009 -0.00013 -0.00004 1.45212 D41 2.46709 -0.00001 -0.00009 -0.00006 -0.00015 2.46694 D42 1.99042 0.00000 0.00230 0.00002 0.00232 1.99274 D43 -3.09431 -0.00001 -0.00152 -0.00013 -0.00166 -3.09597 D44 -2.07937 0.00012 -0.00171 -0.00007 -0.00177 -2.08115 D45 -2.55604 0.00014 0.00068 0.00002 0.00070 -2.55534 D46 2.73394 -0.00006 -0.00139 -0.00016 -0.00154 2.73240 D47 -2.53431 0.00007 -0.00157 -0.00009 -0.00166 -2.53596 D48 -3.01097 0.00009 0.00082 0.00000 0.00081 -3.01016 D49 2.42621 -0.00003 0.00016 -0.00011 0.00005 2.42626 D50 -2.42608 0.00003 0.00037 -0.00019 0.00018 -2.42590 D51 3.13984 0.00000 0.00114 0.00012 0.00126 3.14109 D52 1.71274 -0.00007 -0.00159 -0.00005 -0.00164 1.71110 D53 -3.13955 -0.00001 -0.00138 -0.00013 -0.00151 -3.14106 D54 2.42637 -0.00004 -0.00061 0.00017 -0.00043 2.42594 D55 -3.14069 0.00000 -0.00055 -0.00005 -0.00061 -3.14130 D56 -1.70980 0.00007 -0.00034 -0.00014 -0.00048 -1.71028 D57 -2.42707 0.00003 0.00043 0.00017 0.00060 -2.42647 D58 -0.94486 0.00036 -0.00161 -0.00005 -0.00166 -0.94652 D59 2.68260 0.00010 0.00011 -0.00005 0.00006 2.68265 D60 1.66750 -0.00002 0.00010 -0.00004 0.00006 1.66756 D61 2.14019 -0.00004 0.00051 0.00006 0.00057 2.14076 D62 -1.45110 0.00014 -0.00033 -0.00017 -0.00051 -1.45161 D63 -2.46619 0.00002 -0.00034 -0.00016 -0.00050 -2.46670 D64 -1.99350 0.00000 0.00007 -0.00007 0.00000 -1.99350 D65 3.09770 0.00001 -0.00069 -0.00011 -0.00080 3.09690 D66 2.08261 -0.00011 -0.00070 -0.00010 -0.00080 2.08181 D67 2.55530 -0.00013 -0.00029 0.00000 -0.00029 2.55501 D68 -2.73044 0.00005 -0.00083 -0.00010 -0.00093 -2.73137 D69 2.53765 -0.00007 -0.00084 -0.00009 -0.00093 2.53672 D70 3.01034 -0.00008 -0.00043 0.00001 -0.00042 3.00992 D71 -2.02056 -0.00011 0.00157 0.00005 0.00162 -2.01894 D72 2.55562 -0.00014 -0.00040 0.00000 -0.00039 2.55523 D73 3.01081 -0.00009 -0.00071 0.00001 -0.00070 3.01011 D74 2.13997 -0.00004 0.00081 0.00008 0.00089 2.14087 D75 -1.99487 0.00001 0.00075 0.00026 0.00101 -1.99386 D76 3.09769 0.00000 -0.00069 -0.00008 -0.00077 3.09692 D77 -2.73031 0.00005 -0.00100 -0.00007 -0.00107 -2.73138 D78 2.68204 0.00009 0.00052 0.00000 0.00052 2.68256 D79 -1.45280 0.00015 0.00046 0.00017 0.00064 -1.45216 D80 2.08264 -0.00013 -0.00046 -0.00014 -0.00060 2.08204 D81 2.53783 -0.00008 -0.00077 -0.00013 -0.00090 2.53693 D82 1.66699 -0.00003 0.00075 -0.00006 0.00069 1.66768 D83 -2.46785 0.00002 0.00069 0.00012 0.00081 -2.46704 D84 -2.01798 -0.00011 -0.00012 -0.00011 -0.00023 -2.01821 D85 -0.94806 0.00038 0.00052 0.00015 0.00067 -0.94739 D86 0.39954 0.00020 -0.00200 -0.00016 -0.00215 0.39738 D87 0.05792 0.00006 -0.00216 -0.00019 -0.00235 0.05557 D88 1.24377 -0.00035 -0.00215 -0.00016 -0.00231 1.24146 D89 -1.62329 0.00012 -0.00261 -0.00025 -0.00286 -1.62615 D90 2.27603 0.00059 -0.00047 -0.00001 -0.00048 2.27555 D91 1.93442 0.00045 -0.00064 -0.00004 -0.00068 1.93374 D92 3.12026 0.00004 -0.00063 -0.00001 -0.00064 3.11963 D93 0.25321 0.00051 -0.00108 -0.00011 -0.00119 0.25202 D94 -1.33157 -0.00038 -0.00068 -0.00011 -0.00080 -1.33237 D95 -1.67319 -0.00052 -0.00085 -0.00015 -0.00099 -1.67418 D96 -0.48734 -0.00093 -0.00084 -0.00011 -0.00095 -0.48829 D97 2.92879 -0.00046 -0.00129 -0.00021 -0.00150 2.92729 D98 -0.39566 -0.00019 -0.00051 -0.00010 -0.00062 -0.39628 D99 -2.27428 -0.00059 -0.00078 0.00000 -0.00078 -2.27506 D100 1.33445 0.00037 -0.00050 -0.00021 -0.00072 1.33373 D101 -0.05326 -0.00005 -0.00091 -0.00011 -0.00102 -0.05428 D102 -1.93188 -0.00044 -0.00117 -0.00001 -0.00118 -1.93306 D103 1.67685 0.00051 -0.00089 -0.00022 -0.00112 1.67574 D104 -1.24100 0.00037 0.00047 -0.00006 0.00041 -1.24058 D105 -3.11962 -0.00003 0.00020 0.00005 0.00025 -3.11937 D106 0.48912 0.00092 0.00048 -0.00017 0.00031 0.48943 D107 1.62600 -0.00010 0.00090 0.00008 0.00098 1.62697 D108 -0.25262 -0.00050 0.00063 0.00018 0.00081 -0.25181 D109 -2.92707 0.00046 0.00091 -0.00003 0.00087 -2.92620 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004247 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.033574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088803 2.597190 0.641060 2 6 0 2.857657 2.012198 -0.346218 3 1 0 2.003093 2.128873 1.604061 4 1 0 1.936523 3.659243 0.638255 5 6 0 2.975339 2.566111 -1.606107 6 1 0 3.162004 0.988900 -0.212124 7 1 0 3.565301 2.073938 -2.356916 8 1 0 2.871630 3.626333 -1.733754 9 6 0 0.082059 2.155042 -0.144729 10 6 0 0.199798 2.709551 -1.404366 11 1 0 -0.507977 2.646815 0.606283 12 1 0 0.185787 1.094753 -0.017647 13 6 0 0.968420 2.124881 -2.391968 14 1 0 -0.104065 3.733086 -1.537782 15 1 0 1.054452 2.593871 -3.354615 16 1 0 1.120309 1.062779 -2.389855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381329 0.000000 3 H 1.074261 2.132482 0.000000 4 H 1.072919 2.128481 1.810869 0.000000 5 C 2.415921 1.381300 3.382546 2.703930 0.000000 6 H 2.113357 1.075987 2.437445 3.058706 2.113204 7 H 3.382558 2.132482 4.258268 3.759942 1.074246 8 H 2.704014 2.128586 3.760020 2.549889 1.072902 9 C 2.199996 2.786566 2.597946 2.512911 3.267365 10 C 2.786527 2.944520 3.555235 2.844368 2.786558 11 H 2.597487 3.554925 2.751236 2.646056 4.127309 12 H 2.512505 2.844039 2.646118 3.173625 3.531247 13 C 3.267659 2.786935 4.127810 3.531819 2.199997 14 H 3.293369 3.626717 4.109111 2.984055 3.293817 15 H 4.127386 3.555326 5.069972 4.225646 2.597664 16 H 3.532541 2.845388 4.226965 4.071521 2.513048 6 7 8 9 10 6 H 0.000000 7 H 2.437230 0.000000 8 H 3.058713 1.810922 0.000000 9 C 3.294009 4.127145 3.531487 0.000000 10 C 3.627223 3.554992 2.843883 1.381314 0.000000 11 H 4.109408 5.069550 4.225751 1.074245 2.132509 12 H 2.984442 4.225175 4.070341 1.072904 2.128558 13 C 3.294539 2.597616 2.511934 2.415912 1.381296 14 H 4.467117 4.109501 2.984051 2.113163 1.075990 15 H 4.110105 2.751380 2.644864 3.382527 2.132437 16 H 2.986050 2.646037 3.173232 2.703996 2.128471 11 12 13 14 15 11 H 0.000000 12 H 1.810937 0.000000 13 C 3.382555 2.703901 0.000000 14 H 2.437241 3.058697 2.113335 0.000000 15 H 4.258252 3.759959 1.074263 2.437387 0.000000 16 H 3.759965 2.549849 1.072910 3.058703 1.810895 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 -1.071184 -1.207211 -0.253831 2 6 0 -1.440424 0.000942 0.304826 3 1 0 -1.360066 -2.128242 0.217642 4 1 0 -0.896209 -1.274097 -1.310271 5 6 0 -1.069432 1.208709 -0.253433 6 1 0 -1.803840 0.001156 1.317583 7 1 0 -1.356565 2.130025 0.218514 8 1 0 -0.893730 1.275791 -1.309722 9 6 0 1.069409 -1.208645 0.253949 10 6 0 1.440273 -0.001099 -0.304907 11 1 0 1.356524 -2.130173 -0.217596 12 1 0 0.893895 -1.275194 1.310305 13 6 0 1.071378 1.207266 0.253437 14 1 0 1.802997 -0.001769 -1.317916 15 1 0 1.359851 2.128077 -0.218720 16 1 0 0.897020 1.274652 1.309937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618988 3.6638924 2.3301512 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 227.7229042957 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) = -231.615185399 A.U. after 9 cycles Convg = 0.4075D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010245598 -0.002258042 -0.004031895 2 6 -0.000018028 -0.000004686 -0.000034286 3 1 -0.000028973 -0.000011051 -0.000010180 4 1 -0.000027455 -0.000008753 -0.000003501 5 6 -0.010319604 -0.002256352 -0.004040163 6 1 0.000001794 0.000000648 0.000015757 7 1 0.000002078 0.000001424 -0.000005948 8 1 0.000035319 0.000004833 0.000012165 9 6 0.010330053 0.002277747 0.004040153 10 6 0.000013129 0.000010777 0.000042537 11 1 0.000000910 0.000000705 0.000005537 12 1 -0.000023640 -0.000004337 -0.000001624 13 6 0.010243446 0.002250948 0.004022797 14 1 -0.000016430 -0.000006678 -0.000025946 15 1 0.000019905 0.000000412 0.000007354 16 1 0.000033095 0.000002407 0.000007244 ------------------------------------------------------------------- Cartesian Forces: Max 0.010330053 RMS 0.003255267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002333400 RMS 0.000482605 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -6.49D-07 DEPred=-1.03D-07 R= 6.28D+00 Trust test= 6.28D+00 RLast= 1.52D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00329 0.00702 0.01426 0.01820 0.02031 Eigenvalues --- 0.02610 0.02868 0.03465 0.03907 0.04110 Eigenvalues --- 0.04147 0.04500 0.04594 0.04953 0.05236 Eigenvalues --- 0.05485 0.05517 0.05934 0.06415 0.06539 Eigenvalues --- 0.06667 0.07765 0.09198 0.09474 0.09574 Eigenvalues --- 0.10636 0.25442 0.25834 0.25892 0.26320 Eigenvalues --- 0.27570 0.28035 0.29123 0.29312 0.31639 Eigenvalues --- 0.32345 0.33111 0.36486 0.36527 0.37679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.67652475D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84549 -2.17731 2.27439 -1.07676 0.13418 Iteration 1 RMS(Cart)= 0.00014891 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61033 0.00065 0.00001 -0.00003 -0.00002 2.61032 R2 2.03006 0.00057 0.00001 0.00000 0.00000 2.03006 R3 2.02752 0.00042 0.00002 -0.00003 -0.00001 2.02751 R4 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R5 5.26577 -0.00118 0.00027 -0.00005 0.00022 5.26599 R6 4.90854 -0.00138 0.00007 0.00001 0.00008 4.90862 R7 4.74795 -0.00121 0.00000 0.00001 0.00001 4.74795 R8 2.61028 0.00064 -0.00002 0.00000 -0.00002 2.61026 R9 2.03332 0.00000 -0.00005 0.00007 0.00001 2.03333 R10 5.26585 -0.00121 -0.00013 0.00007 -0.00005 5.26579 R11 5.56434 -0.00062 -0.00011 0.00000 -0.00011 5.56423 R12 5.37445 -0.00050 0.00012 0.00013 0.00026 5.37471 R13 5.26654 -0.00118 -0.00018 -0.00013 -0.00030 5.26624 R14 5.37700 -0.00051 -0.00039 -0.00035 -0.00074 5.37626 R15 4.90941 -0.00138 -0.00036 -0.00014 -0.00051 4.90890 R16 4.74871 -0.00119 0.00012 -0.00015 -0.00002 4.74869 R17 5.37508 -0.00051 0.00079 -0.00017 0.00063 5.37570 R18 2.03003 0.00058 0.00002 -0.00001 0.00001 2.03004 R19 2.02749 0.00041 0.00005 -0.00005 0.00001 2.02750 R20 5.26583 -0.00120 -0.00005 0.00008 0.00004 5.26587 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90887 -0.00138 -0.00007 -0.00009 -0.00016 4.90871 R23 4.74897 -0.00119 -0.00019 -0.00017 -0.00036 4.74861 R24 4.90878 -0.00138 -0.00022 0.00000 -0.00022 4.90856 R25 5.37416 -0.00050 0.00043 0.00019 0.00063 5.37479 R26 4.74687 -0.00120 0.00060 0.00012 0.00072 4.74758 R27 2.61030 0.00064 0.00000 -0.00001 -0.00001 2.61029 R28 2.03003 0.00058 0.00002 -0.00002 0.00001 2.03004 R29 2.02749 0.00041 0.00005 -0.00004 0.00001 2.02750 R30 2.61027 0.00065 0.00003 -0.00002 0.00001 2.61028 R31 2.03333 0.00000 -0.00005 0.00006 0.00001 2.03333 R32 2.03006 0.00056 0.00001 -0.00001 0.00000 2.03006 R33 2.02751 0.00042 0.00002 -0.00002 0.00000 2.02751 A1 2.09496 -0.00021 -0.00002 0.00000 -0.00002 2.09494 A2 2.09017 -0.00009 0.00016 0.00000 0.00016 2.09034 A3 2.15913 0.00044 -0.00007 0.00004 -0.00004 2.15909 A4 2.00705 -0.00008 -0.00004 0.00005 0.00001 2.00706 A5 2.24146 0.00050 -0.00027 -0.00008 -0.00034 2.24112 A6 1.51133 0.00015 -0.00007 -0.00006 -0.00013 1.51120 A7 1.48459 0.00009 -0.00036 -0.00009 -0.00044 1.48415 A8 1.40926 0.00024 -0.00009 -0.00008 -0.00016 1.40909 A9 2.07572 0.00060 0.00005 -0.00009 -0.00004 2.07568 A10 0.81163 0.00038 -0.00004 0.00000 -0.00004 0.81159 A11 0.82059 0.00040 -0.00002 0.00000 -0.00002 0.82057 A12 0.72380 0.00036 0.00000 -0.00002 -0.00002 0.72378 A13 2.12881 -0.00021 0.00007 -0.00001 0.00007 2.12888 A14 2.06136 0.00004 -0.00017 0.00001 -0.00015 2.06121 A15 1.70138 -0.00008 0.00016 -0.00002 0.00014 1.70151 A16 1.89104 -0.00007 0.00020 -0.00001 0.00018 1.89122 A17 2.06116 0.00006 0.00008 0.00000 0.00007 2.06123 A18 1.70142 -0.00009 0.00003 0.00003 0.00006 1.70148 A19 1.89101 -0.00007 0.00011 0.00003 0.00014 1.89116 A20 1.89809 0.00009 -0.00016 0.00000 -0.00016 1.89793 A21 2.12391 0.00017 -0.00023 -0.00001 -0.00025 2.12366 A22 1.51531 -0.00004 -0.00017 0.00002 -0.00015 1.51516 A23 1.89830 0.00010 -0.00022 -0.00002 -0.00024 1.89806 A24 1.51565 -0.00004 -0.00025 -0.00004 -0.00028 1.51537 A25 0.89667 0.00040 0.00005 0.00000 0.00005 0.89671 A26 1.00138 0.00038 0.00014 0.00001 0.00015 1.00153 A27 0.75235 0.00025 0.00001 -0.00002 0.00000 0.75234 A28 0.75215 0.00025 0.00008 0.00002 0.00009 0.75224 A29 1.00154 0.00040 0.00007 -0.00001 0.00006 1.00160 A30 0.92944 0.00030 0.00016 0.00001 0.00017 0.92961 A31 2.09503 -0.00023 -0.00001 0.00000 -0.00001 2.09502 A32 2.09042 -0.00004 -0.00002 0.00001 -0.00001 2.09040 A33 2.15944 0.00045 -0.00007 -0.00005 -0.00012 2.15931 A34 2.00719 -0.00012 -0.00002 -0.00001 -0.00003 2.00716 A35 2.24107 0.00050 -0.00012 -0.00001 -0.00013 2.24094 A36 1.51132 0.00015 -0.00015 -0.00001 -0.00016 1.51116 A37 1.48403 0.00010 -0.00016 0.00001 -0.00015 1.48388 A38 1.40796 0.00022 0.00032 0.00008 0.00040 1.40836 A39 2.07451 0.00060 0.00035 0.00010 0.00045 2.07496 A40 0.81157 0.00039 0.00002 -0.00001 0.00001 0.81158 A41 0.82048 0.00039 0.00006 -0.00001 0.00006 0.82054 A42 0.72368 0.00037 0.00001 0.00002 0.00003 0.72371 A43 0.81155 0.00039 0.00003 0.00000 0.00003 0.81158 A44 0.82050 0.00039 0.00005 -0.00001 0.00004 0.82054 A45 2.24096 0.00050 0.00005 -0.00001 0.00004 2.24100 A46 0.72364 0.00037 0.00002 0.00003 0.00005 0.72368 A47 2.15900 0.00045 0.00017 0.00000 0.00017 2.15917 A48 1.51092 0.00015 0.00014 0.00002 0.00015 1.51107 A49 1.40891 0.00022 -0.00018 -0.00001 -0.00020 1.40872 A50 1.48417 0.00011 -0.00012 0.00000 -0.00012 1.48405 A51 2.07521 0.00059 -0.00005 0.00003 -0.00003 2.07519 A52 2.09505 -0.00023 -0.00004 0.00001 -0.00003 2.09502 A53 2.09035 -0.00004 0.00001 0.00000 0.00002 2.09036 A54 2.00722 -0.00012 -0.00004 -0.00002 -0.00006 2.00716 A55 0.89674 0.00040 0.00000 -0.00001 -0.00001 0.89673 A56 1.00169 0.00040 -0.00004 -0.00002 -0.00006 1.00163 A57 1.70171 -0.00008 -0.00003 -0.00005 -0.00008 1.70163 A58 1.89739 0.00010 0.00036 0.00006 0.00042 1.89781 A59 0.75228 0.00025 0.00000 0.00000 0.00000 0.75228 A60 0.75238 0.00025 -0.00002 -0.00002 -0.00004 0.75234 A61 2.12322 0.00018 0.00027 0.00005 0.00032 2.12354 A62 1.00156 0.00038 0.00002 -0.00001 0.00001 1.00157 A63 0.92966 0.00030 0.00000 -0.00001 -0.00001 0.92966 A64 1.89127 -0.00008 0.00003 -0.00004 -0.00001 1.89126 A65 1.51463 -0.00003 0.00040 0.00006 0.00046 1.51509 A66 1.70142 -0.00009 0.00000 0.00002 0.00002 1.70144 A67 1.89787 0.00009 0.00009 0.00003 0.00012 1.89799 A68 1.89137 -0.00007 -0.00011 0.00000 -0.00012 1.89126 A69 1.51507 -0.00004 0.00011 0.00005 0.00015 1.51522 A70 2.12882 -0.00021 0.00007 -0.00001 0.00006 2.12888 A71 2.06107 0.00006 0.00013 0.00000 0.00013 2.06120 A72 2.06137 0.00004 -0.00015 0.00001 -0.00014 2.06123 A73 0.81152 0.00038 0.00003 0.00001 0.00004 0.81156 A74 0.82058 0.00040 -0.00002 0.00000 -0.00002 0.82057 A75 2.24100 0.00050 -0.00002 -0.00003 -0.00005 2.24095 A76 0.72384 0.00036 -0.00001 -0.00002 -0.00004 0.72381 A77 2.15909 0.00044 0.00000 0.00005 0.00005 2.15914 A78 1.51135 0.00015 -0.00007 -0.00006 -0.00013 1.51122 A79 1.40913 0.00024 -0.00014 -0.00007 -0.00021 1.40891 A80 1.48387 0.00010 0.00002 -0.00002 0.00000 1.48387 A81 2.07594 0.00060 -0.00017 -0.00011 -0.00028 2.07565 A82 2.09494 -0.00021 0.00000 0.00000 0.00000 2.09494 A83 2.09022 -0.00009 0.00015 0.00000 0.00015 2.09037 A84 2.00711 -0.00008 -0.00006 0.00004 -0.00002 2.00708 D1 3.11976 0.00003 -0.00030 -0.00004 -0.00034 3.11942 D2 0.25189 0.00051 -0.00024 -0.00005 -0.00029 0.25160 D3 2.27602 0.00058 -0.00046 -0.00008 -0.00054 2.27547 D4 1.93423 0.00043 -0.00048 -0.00010 -0.00058 1.93365 D5 -0.48922 -0.00092 -0.00007 0.00009 0.00002 -0.48920 D6 2.92609 -0.00045 -0.00001 0.00008 0.00007 2.92617 D7 -1.33297 -0.00037 -0.00023 0.00005 -0.00018 -1.33315 D8 -1.67476 -0.00052 -0.00025 0.00003 -0.00022 -1.67497 D9 1.24096 -0.00036 -0.00012 0.00001 -0.00011 1.24086 D10 -1.62691 0.00012 -0.00006 0.00000 -0.00005 -1.62696 D11 0.39722 0.00019 -0.00028 -0.00003 -0.00031 0.39691 D12 0.05543 0.00004 -0.00030 -0.00004 -0.00034 0.05509 D13 -2.55528 0.00012 0.00022 -0.00001 0.00021 -2.55507 D14 -3.01014 0.00009 0.00021 0.00001 0.00022 -3.00992 D15 -2.14162 0.00004 0.00033 0.00002 0.00035 -2.14127 D16 1.99281 0.00000 0.00037 0.00001 0.00038 1.99319 D17 -3.09595 -0.00001 -0.00027 -0.00005 -0.00032 -3.09627 D18 2.73237 -0.00005 -0.00028 -0.00003 -0.00031 2.73206 D19 -2.68229 -0.00010 -0.00016 -0.00002 -0.00019 -2.68248 D20 1.45214 -0.00014 -0.00012 -0.00004 -0.00015 1.45198 D21 -2.08099 0.00011 -0.00024 -0.00007 -0.00032 -2.08130 D22 -2.53585 0.00007 -0.00025 -0.00006 -0.00031 -2.53615 D23 -1.66733 0.00002 -0.00014 -0.00005 -0.00018 -1.66751 D24 2.46710 -0.00002 -0.00009 -0.00006 -0.00015 2.46695 D25 -3.11929 -0.00004 -0.00001 0.00002 0.00001 -3.11928 D26 0.48858 0.00093 0.00010 0.00005 0.00014 0.48872 D27 -1.24020 0.00035 -0.00029 -0.00004 -0.00032 -1.24052 D28 -0.25139 -0.00052 -0.00011 0.00003 -0.00008 -0.25147 D29 -2.92670 0.00045 0.00000 0.00005 0.00005 -2.92665 D30 1.62770 -0.00013 -0.00038 -0.00003 -0.00041 1.62729 D31 -2.27521 -0.00059 0.00004 0.00001 0.00005 -2.27516 D32 1.33266 0.00038 0.00015 0.00003 0.00018 1.33284 D33 -0.39612 -0.00020 -0.00024 -0.00005 -0.00029 -0.39641 D34 -1.93323 -0.00045 0.00001 -0.00001 0.00000 -1.93323 D35 1.67465 0.00052 0.00011 0.00001 0.00013 1.67477 D36 -0.05414 -0.00007 -0.00027 -0.00007 -0.00034 -0.05447 D37 -2.68243 -0.00009 -0.00013 -0.00001 -0.00014 -2.68256 D38 -1.66760 0.00004 -0.00015 0.00004 -0.00011 -1.66771 D39 -2.14180 0.00005 0.00029 0.00006 0.00034 -2.14145 D40 1.45212 -0.00015 -0.00017 -0.00001 -0.00019 1.45193 D41 2.46694 -0.00001 -0.00019 0.00003 -0.00016 2.46678 D42 1.99274 -0.00001 0.00025 0.00005 0.00030 1.99304 D43 -3.09597 -0.00001 -0.00032 -0.00005 -0.00036 -3.09633 D44 -2.08115 0.00013 -0.00033 0.00000 -0.00033 -2.08148 D45 -2.55534 0.00013 0.00010 0.00002 0.00012 -2.55522 D46 2.73240 -0.00006 -0.00029 -0.00006 -0.00035 2.73205 D47 -2.53596 0.00008 -0.00030 -0.00001 -0.00032 -2.53628 D48 -3.01016 0.00008 0.00013 0.00000 0.00014 -3.01002 D49 2.42626 -0.00003 -0.00018 0.00001 -0.00018 2.42609 D50 -2.42590 0.00003 -0.00016 0.00000 -0.00016 -2.42606 D51 3.14109 0.00000 0.00023 0.00004 0.00027 3.14137 D52 1.71110 -0.00006 -0.00030 -0.00004 -0.00034 1.71076 D53 -3.14106 0.00000 -0.00028 -0.00005 -0.00032 -3.14138 D54 2.42594 -0.00003 0.00011 -0.00001 0.00011 2.42604 D55 -3.14130 0.00000 -0.00011 -0.00002 -0.00013 -3.14143 D56 -1.71028 0.00006 -0.00009 -0.00003 -0.00012 -1.71039 D57 -2.42647 0.00003 0.00030 0.00001 0.00031 -2.42615 D58 -0.94652 0.00037 -0.00025 -0.00002 -0.00026 -0.94679 D59 2.68265 0.00010 -0.00002 -0.00001 -0.00003 2.68262 D60 1.66756 -0.00002 0.00001 0.00003 0.00003 1.66759 D61 2.14076 -0.00004 0.00008 0.00005 0.00013 2.14089 D62 -1.45161 0.00014 -0.00021 -0.00002 -0.00022 -1.45183 D63 -2.46670 0.00002 -0.00018 0.00002 -0.00016 -2.46686 D64 -1.99350 0.00000 -0.00011 0.00005 -0.00006 -1.99356 D65 3.09690 0.00001 -0.00017 -0.00003 -0.00020 3.09670 D66 2.08181 -0.00011 -0.00014 0.00000 -0.00014 2.08167 D67 2.55501 -0.00013 -0.00007 0.00003 -0.00004 2.55497 D68 -2.73137 0.00005 -0.00018 -0.00005 -0.00024 -2.73161 D69 2.53672 -0.00007 -0.00016 -0.00001 -0.00017 2.53655 D70 3.00992 -0.00009 -0.00008 0.00001 -0.00008 3.00984 D71 -2.01894 -0.00013 0.00035 0.00003 0.00038 -2.01855 D72 2.55523 -0.00013 -0.00005 -0.00002 -0.00007 2.55516 D73 3.01011 -0.00008 -0.00011 -0.00001 -0.00012 3.00999 D74 2.14087 -0.00004 0.00018 0.00002 0.00019 2.14106 D75 -1.99386 0.00001 0.00035 0.00004 0.00039 -1.99347 D76 3.09692 0.00000 -0.00012 -0.00004 -0.00016 3.09676 D77 -2.73138 0.00005 -0.00019 -0.00003 -0.00022 -2.73160 D78 2.68256 0.00009 0.00010 0.00000 0.00010 2.68266 D79 -1.45216 0.00015 0.00028 0.00002 0.00029 -1.45187 D80 2.08204 -0.00013 -0.00009 -0.00008 -0.00018 2.08186 D81 2.53693 -0.00008 -0.00016 -0.00007 -0.00023 2.53669 D82 1.66768 -0.00004 0.00013 -0.00005 0.00008 1.66776 D83 -2.46704 0.00002 0.00030 -0.00002 0.00028 -2.46676 D84 -2.01821 -0.00013 0.00001 -0.00003 -0.00002 -2.01822 D85 -0.94739 0.00038 0.00018 0.00006 0.00024 -0.94715 D86 0.39738 0.00020 -0.00039 -0.00007 -0.00045 0.39693 D87 0.05557 0.00006 -0.00043 -0.00006 -0.00050 0.05508 D88 1.24146 -0.00035 -0.00039 -0.00009 -0.00048 1.24098 D89 -1.62615 0.00013 -0.00055 -0.00012 -0.00066 -1.62681 D90 2.27555 0.00059 -0.00008 -0.00004 -0.00012 2.27543 D91 1.93374 0.00045 -0.00013 -0.00004 -0.00016 1.93358 D92 3.11963 0.00004 -0.00008 -0.00006 -0.00014 3.11948 D93 0.25202 0.00051 -0.00024 -0.00009 -0.00033 0.25170 D94 -1.33237 -0.00038 -0.00026 -0.00005 -0.00031 -1.33268 D95 -1.67418 -0.00052 -0.00031 -0.00005 -0.00035 -1.67453 D96 -0.48829 -0.00093 -0.00026 -0.00007 -0.00033 -0.48863 D97 2.92729 -0.00045 -0.00042 -0.00010 -0.00052 2.92677 D98 -0.39628 -0.00019 -0.00013 -0.00005 -0.00018 -0.39646 D99 -2.27506 -0.00059 -0.00003 -0.00001 -0.00003 -2.27509 D100 1.33373 0.00037 -0.00021 -0.00011 -0.00032 1.33341 D101 -0.05428 -0.00004 -0.00021 -0.00005 -0.00027 -0.05454 D102 -1.93306 -0.00044 -0.00011 -0.00001 -0.00012 -1.93318 D103 1.67574 0.00052 -0.00029 -0.00012 -0.00041 1.67533 D104 -1.24058 0.00036 0.00003 -0.00003 -0.00001 -1.24059 D105 -3.11937 -0.00003 0.00013 0.00001 0.00014 -3.11922 D106 0.48943 0.00092 -0.00005 -0.00010 -0.00015 0.48928 D107 1.62697 -0.00011 0.00022 0.00000 0.00022 1.62719 D108 -0.25181 -0.00051 0.00033 0.00004 0.00037 -0.25144 D109 -2.92620 0.00045 0.00014 -0.00007 0.00008 -2.92612 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000757 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.051236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.0729 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0023 ! ! R5 R(1,10) 2.7865 -DE/DX = -0.0012 ! ! R6 R(1,11) 2.5975 -DE/DX = -0.0014 ! ! R7 R(1,12) 2.5125 -DE/DX = -0.0012 ! ! R8 R(2,5) 1.3813 -DE/DX = 0.0006 ! ! R9 R(2,6) 1.076 -DE/DX = 0.0 ! ! R10 R(2,9) 2.7866 -DE/DX = -0.0012 ! ! R11 R(2,10) 2.9445 -DE/DX = -0.0006 ! ! R12 R(2,12) 2.844 -DE/DX = -0.0005 ! ! R13 R(2,13) 2.7869 -DE/DX = -0.0012 ! ! R14 R(2,16) 2.8454 -DE/DX = -0.0005 ! ! R15 R(3,9) 2.5979 -DE/DX = -0.0014 ! ! R16 R(4,9) 2.5129 -DE/DX = -0.0012 ! ! R17 R(4,10) 2.8444 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0006 ! ! R19 R(5,8) 1.0729 -DE/DX = 0.0004 ! ! R20 R(5,10) 2.7866 -DE/DX = -0.0012 ! ! R21 R(5,13) 2.2 -DE/DX = -0.0023 ! ! R22 R(5,15) 2.5977 -DE/DX = -0.0014 ! ! R23 R(5,16) 2.513 -DE/DX = -0.0012 ! ! R24 R(7,13) 2.5976 -DE/DX = -0.0014 ! ! R25 R(8,10) 2.8439 -DE/DX = -0.0005 ! ! R26 R(8,13) 2.5119 -DE/DX = -0.0012 ! ! R27 R(9,10) 1.3813 -DE/DX = 0.0006 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0006 ! ! R29 R(9,12) 1.0729 -DE/DX = 0.0004 ! ! R30 R(10,13) 1.3813 -DE/DX = 0.0007 ! ! R31 R(10,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0743 -DE/DX = 0.0006 ! ! R33 R(13,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 120.0326 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.7582 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 123.709 -DE/DX = 0.0004 ! ! A4 A(3,1,4) 114.9956 -DE/DX = -0.0001 ! ! A5 A(3,1,10) 128.4264 -DE/DX = 0.0005 ! ! A6 A(3,1,11) 86.5928 -DE/DX = 0.0002 ! ! A7 A(3,1,12) 85.0608 -DE/DX = 0.0001 ! ! A8 A(4,1,11) 80.7444 -DE/DX = 0.0002 ! ! A9 A(4,1,12) 118.9301 -DE/DX = 0.0006 ! ! A10 A(10,1,11) 46.5027 -DE/DX = 0.0004 ! ! A11 A(10,1,12) 47.0163 -DE/DX = 0.0004 ! ! A12 A(11,1,12) 41.4705 -DE/DX = 0.0004 ! ! A13 A(1,2,5) 121.9719 -DE/DX = -0.0002 ! ! A14 A(1,2,6) 118.1074 -DE/DX = 0.0 ! ! A15 A(1,2,13) 97.4816 -DE/DX = -0.0001 ! ! A16 A(1,2,16) 108.3484 -DE/DX = -0.0001 ! ! A17 A(5,2,6) 118.0956 -DE/DX = 0.0001 ! ! A18 A(5,2,9) 97.4844 -DE/DX = -0.0001 ! ! A19 A(5,2,12) 108.3472 -DE/DX = -0.0001 ! ! A20 A(6,2,9) 108.7525 -DE/DX = 0.0001 ! ! A21 A(6,2,10) 121.6909 -DE/DX = 0.0002 ! ! A22 A(6,2,12) 86.821 -DE/DX = 0.0 ! ! A23 A(6,2,13) 108.7644 -DE/DX = 0.0001 ! ! A24 A(6,2,16) 86.8405 -DE/DX = 0.0 ! ! A25 A(9,2,13) 51.3752 -DE/DX = 0.0004 ! ! A26 A(9,2,16) 57.3747 -DE/DX = 0.0004 ! ! A27 A(10,2,12) 43.1062 -DE/DX = 0.0003 ! ! A28 A(10,2,16) 43.095 -DE/DX = 0.0002 ! ! A29 A(12,2,13) 57.384 -DE/DX = 0.0004 ! ! A30 A(12,2,16) 53.2531 -DE/DX = 0.0003 ! ! A31 A(2,5,7) 120.0364 -DE/DX = -0.0002 ! ! A32 A(2,5,8) 119.772 -DE/DX = 0.0 ! ! A33 A(2,5,15) 123.7265 -DE/DX = 0.0005 ! ! A34 A(7,5,8) 115.0036 -DE/DX = -0.0001 ! ! A35 A(7,5,10) 128.4038 -DE/DX = 0.0005 ! ! A36 A(7,5,15) 86.592 -DE/DX = 0.0001 ! ! A37 A(7,5,16) 85.0285 -DE/DX = 0.0001 ! ! A38 A(8,5,15) 80.67 -DE/DX = 0.0002 ! ! A39 A(8,5,16) 118.8609 -DE/DX = 0.0006 ! ! A40 A(10,5,15) 46.4994 -DE/DX = 0.0004 ! ! A41 A(10,5,16) 47.0101 -DE/DX = 0.0004 ! ! A42 A(15,5,16) 41.4637 -DE/DX = 0.0004 ! ! A43 A(2,9,3) 46.4983 -DE/DX = 0.0004 ! ! A44 A(2,9,4) 47.0112 -DE/DX = 0.0004 ! ! A45 A(2,9,11) 128.3974 -DE/DX = 0.0005 ! ! A46 A(3,9,4) 41.4614 -DE/DX = 0.0004 ! ! A47 A(3,9,10) 123.7013 -DE/DX = 0.0005 ! ! A48 A(3,9,11) 86.5691 -DE/DX = 0.0001 ! ! A49 A(3,9,12) 80.7249 -DE/DX = 0.0002 ! ! A50 A(4,9,11) 85.0366 -DE/DX = 0.0001 ! ! A51 A(4,9,12) 118.901 -DE/DX = 0.0006 ! ! A52 A(10,9,11) 120.0377 -DE/DX = -0.0002 ! ! A53 A(10,9,12) 119.768 -DE/DX = 0.0 ! ! A54 A(11,9,12) 115.005 -DE/DX = -0.0001 ! ! A55 A(1,10,5) 51.3795 -DE/DX = 0.0004 ! ! A56 A(1,10,8) 57.3928 -DE/DX = 0.0004 ! ! A57 A(1,10,13) 97.5007 -DE/DX = -0.0001 ! ! A58 A(1,10,14) 108.7123 -DE/DX = 0.0001 ! ! A59 A(2,10,4) 43.1023 -DE/DX = 0.0002 ! ! A60 A(2,10,8) 43.1079 -DE/DX = 0.0003 ! ! A61 A(2,10,14) 121.6516 -DE/DX = 0.0002 ! ! A62 A(4,10,5) 57.3849 -DE/DX = 0.0004 ! ! A63 A(4,10,8) 53.2659 -DE/DX = 0.0003 ! ! A64 A(4,10,13) 108.3617 -DE/DX = -0.0001 ! ! A65 A(4,10,14) 86.7821 -DE/DX = 0.0 ! ! A66 A(5,10,9) 97.4844 -DE/DX = -0.0001 ! ! A67 A(5,10,14) 108.7401 -DE/DX = 0.0001 ! ! A68 A(8,10,9) 108.3675 -DE/DX = -0.0001 ! ! A69 A(8,10,14) 86.8071 -DE/DX = 0.0 ! ! A70 A(9,10,13) 121.9725 -DE/DX = -0.0002 ! ! A71 A(9,10,14) 118.0905 -DE/DX = 0.0001 ! ! A72 A(13,10,14) 118.1078 -DE/DX = 0.0 ! ! A73 A(2,13,7) 46.4967 -DE/DX = 0.0004 ! ! A74 A(2,13,8) 47.016 -DE/DX = 0.0004 ! ! A75 A(2,13,15) 128.3998 -DE/DX = 0.0005 ! ! A76 A(7,13,8) 41.4732 -DE/DX = 0.0004 ! ! A77 A(7,13,10) 123.707 -DE/DX = 0.0004 ! ! A78 A(7,13,15) 86.5942 -DE/DX = 0.0002 ! ! A79 A(7,13,16) 80.737 -DE/DX = 0.0002 ! ! A80 A(8,13,15) 85.0195 -DE/DX = 0.0001 ! ! A81 A(8,13,16) 118.9424 -DE/DX = 0.0006 ! ! A82 A(10,13,15) 120.031 -DE/DX = -0.0002 ! ! A83 A(10,13,16) 119.7608 -DE/DX = -0.0001 ! ! A84 A(15,13,16) 114.9988 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 178.7493 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 14.4324 -DE/DX = 0.0005 ! ! D3 D(3,1,2,13) 130.4063 -DE/DX = 0.0006 ! ! D4 D(3,1,2,16) 110.8233 -DE/DX = 0.0004 ! ! D5 D(4,1,2,5) -28.0304 -DE/DX = -0.0009 ! ! D6 D(4,1,2,6) 167.6527 -DE/DX = -0.0004 ! ! D7 D(4,1,2,13) -76.3735 -DE/DX = -0.0004 ! ! D8 D(4,1,2,16) -95.9564 -DE/DX = -0.0005 ! ! D9 D(11,1,2,5) 71.1018 -DE/DX = -0.0004 ! ! D10 D(11,1,2,6) -93.215 -DE/DX = 0.0001 ! ! D11 D(11,1,2,13) 22.7588 -DE/DX = 0.0002 ! ! D12 D(11,1,2,16) 3.1759 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.4068 -DE/DX = 0.0001 ! ! D14 D(3,1,10,8) -172.4683 -DE/DX = 0.0001 ! ! D15 D(3,1,10,13) -122.7059 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 114.1796 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.385 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 156.5534 -DE/DX = -0.0001 ! ! D19 D(11,1,10,13) -153.6841 -DE/DX = -0.0001 ! ! D20 D(11,1,10,14) 83.2013 -DE/DX = -0.0001 ! ! D21 D(12,1,10,5) -119.2317 -DE/DX = 0.0001 ! ! D22 D(12,1,10,8) -145.2933 -DE/DX = 0.0001 ! ! D23 D(12,1,10,13) -95.5308 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.3546 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -178.7222 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 27.9936 -DE/DX = 0.0009 ! ! D27 D(1,2,5,15) -71.0583 -DE/DX = 0.0003 ! ! D28 D(6,2,5,7) -14.4036 -DE/DX = -0.0005 ! ! D29 D(6,2,5,8) -167.6878 -DE/DX = 0.0005 ! ! D30 D(6,2,5,15) 93.2604 -DE/DX = -0.0001 ! ! D31 D(9,2,5,7) -130.3602 -DE/DX = -0.0006 ! ! D32 D(9,2,5,8) 76.3556 -DE/DX = 0.0004 ! ! D33 D(9,2,5,15) -22.6962 -DE/DX = -0.0002 ! ! D34 D(12,2,5,7) -110.7657 -DE/DX = -0.0004 ! ! D35 D(12,2,5,8) 95.9501 -DE/DX = 0.0005 ! ! D36 D(12,2,5,15) -3.1018 -DE/DX = -0.0001 ! ! D37 D(5,2,9,3) -153.6917 -DE/DX = -0.0001 ! ! D38 D(5,2,9,4) -95.5467 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -122.716 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 83.2001 -DE/DX = -0.0001 ! ! D41 D(6,2,9,4) 141.3451 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 114.1758 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.3859 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -119.2409 -DE/DX = 0.0001 ! ! D45 D(13,2,9,11) -146.4102 -DE/DX = 0.0001 ! ! D46 D(16,2,9,3) 156.555 -DE/DX = -0.0001 ! ! D47 D(16,2,9,4) -145.3 -DE/DX = 0.0001 ! ! D48 D(16,2,9,11) -172.4693 -DE/DX = 0.0001 ! ! D49 D(6,2,10,4) 139.0145 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -138.9939 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.9714 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 98.039 -DE/DX = -0.0001 ! ! D53 D(12,2,10,8) -179.9694 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.9959 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -179.9832 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.9916 -DE/DX = 0.0001 ! ! D57 D(16,2,10,14) -139.0263 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -54.2318 -DE/DX = 0.0004 ! ! D59 D(1,2,13,7) 153.7046 -DE/DX = 0.0001 ! ! D60 D(1,2,13,8) 95.5442 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 122.6563 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -83.1708 -DE/DX = 0.0001 ! ! D63 D(6,2,13,8) -141.3313 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -114.2192 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.4396 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 119.2791 -DE/DX = -0.0001 ! ! D67 D(9,2,13,15) 146.3912 -DE/DX = -0.0001 ! ! D68 D(12,2,13,7) -156.4962 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 145.3434 -DE/DX = -0.0001 ! ! D70 D(12,2,13,15) 172.4555 -DE/DX = -0.0001 ! ! D71 D(1,4,9,10) -115.6766 -DE/DX = -0.0001 ! ! D72 D(7,5,10,1) 146.4036 -DE/DX = -0.0001 ! ! D73 D(7,5,10,4) 172.4666 -DE/DX = -0.0001 ! ! D74 D(7,5,10,9) 122.6626 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -114.2397 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.4405 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -156.4965 -DE/DX = 0.0001 ! ! D78 D(15,5,10,9) 153.6995 -DE/DX = 0.0001 ! ! D79 D(15,5,10,14) -83.2028 -DE/DX = 0.0001 ! ! D80 D(16,5,10,1) 119.2922 -DE/DX = -0.0001 ! ! D81 D(16,5,10,4) 145.3552 -DE/DX = -0.0001 ! ! D82 D(16,5,10,9) 95.5511 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.3512 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -115.6348 -DE/DX = -0.0001 ! ! D85 D(5,8,10,13) -54.2812 -DE/DX = 0.0004 ! ! D86 D(3,9,10,5) 22.7683 -DE/DX = 0.0002 ! ! D87 D(3,9,10,8) 3.1839 -DE/DX = 0.0001 ! ! D88 D(3,9,10,13) 71.1302 -DE/DX = -0.0003 ! ! D89 D(3,9,10,14) -93.1713 -DE/DX = 0.0001 ! ! D90 D(11,9,10,5) 130.3795 -DE/DX = 0.0006 ! ! D91 D(11,9,10,8) 110.7952 -DE/DX = 0.0005 ! ! D92 D(11,9,10,13) 178.7414 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 14.44 -DE/DX = 0.0005 ! ! D94 D(12,9,10,5) -76.3391 -DE/DX = -0.0004 ! ! D95 D(12,9,10,8) -95.9235 -DE/DX = -0.0005 ! ! D96 D(12,9,10,13) -27.9772 -DE/DX = -0.0009 ! ! D97 D(12,9,10,14) 167.7213 -DE/DX = -0.0005 ! ! D98 D(1,10,13,7) -22.7052 -DE/DX = -0.0002 ! ! D99 D(1,10,13,15) -130.3515 -DE/DX = -0.0006 ! ! D100 D(1,10,13,16) 76.4174 -DE/DX = 0.0004 ! ! D101 D(4,10,13,7) -3.11 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -110.7563 -DE/DX = -0.0004 ! ! D103 D(4,10,13,16) 96.0126 -DE/DX = 0.0005 ! ! D104 D(9,10,13,7) -71.0802 -DE/DX = 0.0004 ! ! D105 D(9,10,13,15) -178.7266 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 28.0423 -DE/DX = 0.0009 ! ! D107 D(14,10,13,7) 93.2186 -DE/DX = -0.0001 ! ! D108 D(14,10,13,15) -14.4277 -DE/DX = -0.0005 ! ! D109 D(14,10,13,16) -167.6588 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088803 2.597190 0.641060 2 6 0 2.857657 2.012198 -0.346218 3 1 0 2.003093 2.128873 1.604061 4 1 0 1.936523 3.659243 0.638255 5 6 0 2.975339 2.566111 -1.606107 6 1 0 3.162004 0.988900 -0.212124 7 1 0 3.565301 2.073938 -2.356916 8 1 0 2.871630 3.626333 -1.733754 9 6 0 0.082059 2.155042 -0.144729 10 6 0 0.199798 2.709551 -1.404366 11 1 0 -0.507977 2.646815 0.606283 12 1 0 0.185787 1.094753 -0.017647 13 6 0 0.968420 2.124881 -2.391968 14 1 0 -0.104065 3.733086 -1.537782 15 1 0 1.054452 2.593871 -3.354615 16 1 0 1.120309 1.062779 -2.389855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381329 0.000000 3 H 1.074261 2.132482 0.000000 4 H 1.072919 2.128481 1.810869 0.000000 5 C 2.415921 1.381300 3.382546 2.703930 0.000000 6 H 2.113357 1.075987 2.437445 3.058706 2.113204 7 H 3.382558 2.132482 4.258268 3.759942 1.074246 8 H 2.704014 2.128586 3.760020 2.549889 1.072902 9 C 2.199996 2.786566 2.597946 2.512911 3.267365 10 C 2.786527 2.944520 3.555235 2.844368 2.786558 11 H 2.597487 3.554925 2.751236 2.646056 4.127309 12 H 2.512505 2.844039 2.646118 3.173625 3.531247 13 C 3.267659 2.786935 4.127810 3.531819 2.199997 14 H 3.293369 3.626717 4.109111 2.984055 3.293817 15 H 4.127386 3.555326 5.069972 4.225646 2.597664 16 H 3.532541 2.845388 4.226965 4.071521 2.513048 6 7 8 9 10 6 H 0.000000 7 H 2.437230 0.000000 8 H 3.058713 1.810922 0.000000 9 C 3.294009 4.127145 3.531487 0.000000 10 C 3.627223 3.554992 2.843883 1.381314 0.000000 11 H 4.109408 5.069550 4.225751 1.074245 2.132509 12 H 2.984442 4.225175 4.070341 1.072904 2.128558 13 C 3.294539 2.597616 2.511934 2.415912 1.381296 14 H 4.467117 4.109501 2.984051 2.113163 1.075990 15 H 4.110105 2.751380 2.644864 3.382527 2.132437 16 H 2.986050 2.646037 3.173232 2.703996 2.128471 11 12 13 14 15 11 H 0.000000 12 H 1.810937 0.000000 13 C 3.382555 2.703901 0.000000 14 H 2.437241 3.058697 2.113335 0.000000 15 H 4.258252 3.759959 1.074263 2.437387 0.000000 16 H 3.759965 2.549849 1.072910 3.058703 1.810895 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 -1.071184 -1.207211 -0.253831 2 6 0 -1.440424 0.000942 0.304826 3 1 0 -1.360066 -2.128242 0.217642 4 1 0 -0.896209 -1.274097 -1.310271 5 6 0 -1.069432 1.208709 -0.253433 6 1 0 -1.803840 0.001156 1.317583 7 1 0 -1.356565 2.130025 0.218514 8 1 0 -0.893730 1.275791 -1.309722 9 6 0 1.069409 -1.208645 0.253949 10 6 0 1.440273 -0.001099 -0.304907 11 1 0 1.356524 -2.130173 -0.217596 12 1 0 0.893895 -1.275194 1.310305 13 6 0 1.071378 1.207266 0.253437 14 1 0 1.802997 -0.001769 -1.317916 15 1 0 1.359851 2.128077 -0.218720 16 1 0 0.897020 1.274652 1.309937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618988 3.6638924 2.3301512 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50422 -0.49619 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31968 0.32721 0.32983 0.37698 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53950 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99651 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08352 1.11645 1.13237 1.18318 Alpha virt. eigenvalues -- 1.24303 1.30016 1.30328 1.31632 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38111 1.40395 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51054 1.60781 1.64797 1.65629 Alpha virt. eigenvalues -- 1.75791 1.86358 1.97262 2.23378 2.26200 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304138 0.441266 0.389707 0.397105 -0.106018 -0.040887 2 C 0.441266 5.272758 -0.046108 -0.051681 0.441322 0.405889 3 H 0.389707 -0.046108 0.470961 -0.023627 0.003066 -0.002140 4 H 0.397105 -0.051681 -0.023627 0.469747 0.000584 0.002195 5 C -0.106018 0.441322 0.003066 0.000584 5.304138 -0.040912 6 H -0.040887 0.405889 -0.002140 0.002195 -0.040912 0.464216 7 H 0.003064 -0.046108 -0.000058 -0.000016 0.389717 -0.002138 8 H 0.000590 -0.051662 -0.000016 0.001813 0.397112 0.002195 9 C 0.096425 -0.036303 -0.006569 -0.011851 -0.016853 0.000132 10 C -0.036303 -0.038465 0.000512 -0.003746 -0.036312 0.000026 11 H -0.006581 0.000512 -0.000047 -0.000245 0.000124 -0.000007 12 H -0.011859 -0.003744 -0.000245 0.000524 0.000323 0.000266 13 C -0.016848 -0.036258 0.000123 0.000322 0.096356 0.000131 14 H 0.000130 0.000026 -0.000007 0.000267 0.000134 0.000003 15 H 0.000123 0.000512 0.000000 -0.000005 -0.006575 -0.000007 16 H 0.000321 -0.003734 -0.000005 0.000002 -0.011834 0.000265 7 8 9 10 11 12 1 C 0.003064 0.000590 0.096425 -0.036303 -0.006581 -0.011859 2 C -0.046108 -0.051662 -0.036303 -0.038465 0.000512 -0.003744 3 H -0.000058 -0.000016 -0.006569 0.000512 -0.000047 -0.000245 4 H -0.000016 0.001813 -0.011851 -0.003746 -0.000245 0.000524 5 C 0.389717 0.397112 -0.016853 -0.036312 0.000124 0.000323 6 H -0.002138 0.002195 0.000132 0.000026 -0.000007 0.000266 7 H 0.470924 -0.023615 0.000124 0.000512 0.000000 -0.000005 8 H -0.023615 0.469703 0.000323 -0.003751 -0.000005 0.000002 9 C 0.000124 0.000323 5.304132 0.441287 0.389713 0.397099 10 C 0.000512 -0.003751 0.441287 5.272802 -0.046104 -0.051665 11 H 0.000000 -0.000005 0.389713 -0.046104 0.470910 -0.023611 12 H -0.000005 0.000002 0.397099 -0.051665 -0.023611 0.469697 13 C -0.006570 -0.011881 -0.106027 0.441306 0.003064 0.000589 14 H -0.000007 0.000266 -0.040924 0.405889 -0.002138 0.002196 15 H -0.000047 -0.000246 0.003066 -0.046119 -0.000058 -0.000016 16 H -0.000246 0.000524 0.000581 -0.051675 -0.000016 0.001814 13 14 15 16 1 C -0.016848 0.000130 0.000123 0.000321 2 C -0.036258 0.000026 0.000512 -0.003734 3 H 0.000123 -0.000007 0.000000 -0.000005 4 H 0.000322 0.000267 -0.000005 0.000002 5 C 0.096356 0.000134 -0.006575 -0.011834 6 H 0.000131 0.000003 -0.000007 0.000265 7 H -0.006570 -0.000007 -0.000047 -0.000246 8 H -0.011881 0.000266 -0.000246 0.000524 9 C -0.106027 -0.040924 0.003066 0.000581 10 C 0.441306 0.405889 -0.046119 -0.051675 11 H 0.003064 -0.002138 -0.000058 -0.000016 12 H 0.000589 0.002196 -0.000016 0.001814 13 C 5.304158 -0.040890 0.389711 0.397105 14 H -0.040890 0.464244 -0.002141 0.002196 15 H 0.389711 -0.002141 0.470973 -0.023624 16 H 0.397105 0.002196 -0.023624 0.469709 Mulliken atomic charges: 1 1 C -0.414375 2 C -0.248222 3 H 0.214453 4 H 0.218612 5 C -0.414372 6 H 0.210773 7 H 0.214470 8 H 0.218648 9 C -0.414354 10 C -0.248194 11 H 0.214491 12 H 0.218635 13 C -0.414393 14 H 0.210757 15 H 0.214454 16 H 0.218618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018690 2 C -0.037449 5 C 0.018746 9 C 0.018771 10 C -0.037437 13 C 0.018679 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6220 ZZ= -36.6088 XY= 0.0077 XZ= -1.9056 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2404 YY= 3.1136 ZZ= 2.1267 XY= 0.0077 XZ= -1.9056 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= -0.0015 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0035 XXZ= 0.0054 XZZ= 0.0021 YZZ= 0.0015 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9035 YYYY= -307.7478 ZZZZ= -87.0903 XXXY= 0.0549 XXXZ= -13.5654 YYYX= 0.0170 YYYZ= 0.0108 ZZZX= -2.5963 ZZZY= 0.0050 XXYY= -116.4009 XXZZ= -78.7522 YYZZ= -68.7613 XXYZ= 0.0102 YYXZ= -4.1302 ZZXY= 0.0060 N-N= 2.277229042957D+02 E-N=-9.937186751747D+02 KE= 2.311159991739D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|WX610|30-Oct-2012|0||# opt=mo dredundant freq hf/3-21g geom=connectivity||Chair TS Guess Optimisatio n C||0,1|C,2.0888027821,2.5971898305,0.6410601082|C,2.8576572576,2.012 1982541,-0.3462181004|H,2.0030934924,2.1288729957,1.6040608666|H,1.936 523141,3.6592432372,0.6382548729|C,2.9753393129,2.5661114379,-1.606107 0566|H,3.1620040763,0.9889000774,-0.2121235328|H,3.5653006027,2.073937 9348,-2.3569164802|H,2.8716301865,3.6263326933,-1.733753645|C,0.082058 8735,2.155042343,-0.1447292326|C,0.1997978029,2.7095513904,-1.40436611 16|H,-0.5079770246,2.6468154132,0.6062834171|H,0.1857867517,1.09475309 29,-0.0176465764|C,0.9684204566,2.1248807286,-2.3919684707|H,-0.104064 9019,3.7330860917,-1.5377816076|H,1.0544520196,2.5938707901,-3.3546152 976|H,1.1203087906,1.0627788891,-2.3898554733||Version=EM64W-G09RevC.0 1|State=1-A|HF=-231.6151854|RMSD=4.075e-009|RMSF=3.255e-003|Dipole=-0. 0000296,0.0000147,0.0001025|Quadrupole=-3.1416583,1.6626708,1.4789875, -1.1630333,-2.1356113,-0.4494555|PG=C01 [X(C6H10)]||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:54:55 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\c\CHAIR_TS_GUESS_OPT_C_NEW_FIXED22.chk ----------------------------- Chair TS Guess Optimisation C ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0888027821,2.5971898305,0.6410601082 C,0,2.8576572576,2.0121982541,-0.3462181004 H,0,2.0030934924,2.1288729957,1.6040608666 H,0,1.936523141,3.6592432372,0.6382548729 C,0,2.9753393129,2.5661114379,-1.6061070566 H,0,3.1620040763,0.9889000774,-0.2121235328 H,0,3.5653006027,2.0739379348,-2.3569164802 H,0,2.8716301865,3.6263326933,-1.733753645 C,0,0.0820588735,2.155042343,-0.1447292326 C,0,0.1997978029,2.7095513904,-1.4043661116 H,0,-0.5079770246,2.6468154132,0.6062834171 H,0,0.1857867517,1.0947530929,-0.0176465764 C,0,0.9684204566,2.1248807286,-2.3919684707 H,0,-0.1040649019,3.7330860917,-1.5377816076 H,0,1.0544520196,2.5938707901,-3.3546152976 H,0,1.1203087906,1.0627788891,-2.3898554733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0729 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,10) 2.7865 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5975 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.5125 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3813 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.076 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.7866 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.9445 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.844 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.7869 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.8454 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.5979 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.5129 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8444 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0729 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.7866 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R22 R(5,15) 2.5977 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.513 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.5976 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.8439 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.5119 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3813 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0729 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3813 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0326 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7582 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 123.709 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.9956 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 128.4264 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 86.5928 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.0608 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 80.7444 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 118.9301 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 46.5027 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 47.0163 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 41.4705 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 121.9719 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1074 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 97.4816 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 108.3484 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.0956 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 97.4844 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 108.3472 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 108.7525 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 121.6909 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.821 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 108.7644 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8405 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 51.3752 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 57.3747 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 43.1062 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 43.095 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 57.384 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 53.2531 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 120.0364 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 119.772 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 123.7265 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 115.0036 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 128.4038 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 86.592 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.0285 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 80.67 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 118.8609 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 46.4994 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 47.0101 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 41.4637 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 46.4983 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 47.0112 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 128.3974 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 41.4614 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 123.7013 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 86.5691 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 80.7249 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.0366 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 118.901 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 120.0377 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 119.768 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 115.005 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 51.3795 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 57.3928 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 97.5007 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 108.7123 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 43.1023 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 43.1079 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 121.6516 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 57.3849 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 53.2659 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 108.3617 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.7821 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 97.4844 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 108.7401 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 108.3675 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8071 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 121.9725 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.0905 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1078 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 46.4967 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 47.016 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 128.3998 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 41.4732 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 123.707 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 86.5942 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 80.737 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.0195 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 118.9424 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 120.031 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 119.7608 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 114.9988 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 178.7493 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 14.4324 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 130.4063 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 110.8233 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -28.0304 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 167.6527 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -76.3735 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -95.9564 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 71.1018 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -93.215 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 22.7588 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) 3.1759 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -146.4068 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) -172.4683 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -122.7059 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 114.1796 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -177.385 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 156.5534 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -153.6841 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 83.2013 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -119.2317 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -145.2933 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -95.5308 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 141.3546 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -178.7222 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 27.9936 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) -71.0583 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) -14.4036 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -167.6878 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) 93.2604 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) -130.3602 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) 76.3556 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) -22.6962 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) -110.7657 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) 95.9501 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) -3.1018 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -153.6917 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -95.5467 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -122.716 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 83.2001 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 141.3451 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 114.1758 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -177.3859 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -119.2409 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.4102 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) 156.555 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) -145.3 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.4693 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 139.0145 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) -138.9939 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 179.9714 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 98.039 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) -179.9694 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 138.9959 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -179.9832 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) -97.9916 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -139.0263 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -54.2318 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 153.7046 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 95.5442 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) 122.6563 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -83.1708 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -141.3313 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) -114.2192 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 177.4396 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 119.2791 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) 146.3912 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) -156.4962 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) 145.3434 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) 172.4555 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -115.6766 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) 146.4036 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) 172.4666 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) 122.6626 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) -114.2397 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 177.4405 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) -156.4965 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 153.6995 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -83.2028 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 119.2922 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) 145.3552 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 95.5511 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -141.3512 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) -115.6348 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) -54.2812 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 22.7683 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) 3.1839 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 71.1302 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -93.1713 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 130.3795 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) 110.7952 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 178.7414 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 14.44 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -76.3391 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) -95.9235 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -27.9772 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 167.7213 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) -22.7052 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) -130.3515 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) 76.4174 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) -3.11 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) -110.7563 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) 96.0126 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) -71.0802 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -178.7266 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 28.0423 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) 93.2186 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -14.4277 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -167.6588 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088803 2.597190 0.641060 2 6 0 2.857657 2.012198 -0.346218 3 1 0 2.003093 2.128873 1.604061 4 1 0 1.936523 3.659243 0.638255 5 6 0 2.975339 2.566111 -1.606107 6 1 0 3.162004 0.988900 -0.212124 7 1 0 3.565301 2.073938 -2.356916 8 1 0 2.871630 3.626333 -1.733754 9 6 0 0.082059 2.155042 -0.144729 10 6 0 0.199798 2.709551 -1.404366 11 1 0 -0.507977 2.646815 0.606283 12 1 0 0.185787 1.094753 -0.017647 13 6 0 0.968420 2.124881 -2.391968 14 1 0 -0.104065 3.733086 -1.537782 15 1 0 1.054452 2.593871 -3.354615 16 1 0 1.120309 1.062779 -2.389855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381329 0.000000 3 H 1.074261 2.132482 0.000000 4 H 1.072919 2.128481 1.810869 0.000000 5 C 2.415921 1.381300 3.382546 2.703930 0.000000 6 H 2.113357 1.075987 2.437445 3.058706 2.113204 7 H 3.382558 2.132482 4.258268 3.759942 1.074246 8 H 2.704014 2.128586 3.760020 2.549889 1.072902 9 C 2.199996 2.786566 2.597946 2.512911 3.267365 10 C 2.786527 2.944520 3.555235 2.844368 2.786558 11 H 2.597487 3.554925 2.751236 2.646056 4.127309 12 H 2.512505 2.844039 2.646118 3.173625 3.531247 13 C 3.267659 2.786935 4.127810 3.531819 2.199997 14 H 3.293369 3.626717 4.109111 2.984055 3.293817 15 H 4.127386 3.555326 5.069972 4.225646 2.597664 16 H 3.532541 2.845388 4.226965 4.071521 2.513048 6 7 8 9 10 6 H 0.000000 7 H 2.437230 0.000000 8 H 3.058713 1.810922 0.000000 9 C 3.294009 4.127145 3.531487 0.000000 10 C 3.627223 3.554992 2.843883 1.381314 0.000000 11 H 4.109408 5.069550 4.225751 1.074245 2.132509 12 H 2.984442 4.225175 4.070341 1.072904 2.128558 13 C 3.294539 2.597616 2.511934 2.415912 1.381296 14 H 4.467117 4.109501 2.984051 2.113163 1.075990 15 H 4.110105 2.751380 2.644864 3.382527 2.132437 16 H 2.986050 2.646037 3.173232 2.703996 2.128471 11 12 13 14 15 11 H 0.000000 12 H 1.810937 0.000000 13 C 3.382555 2.703901 0.000000 14 H 2.437241 3.058697 2.113335 0.000000 15 H 4.258252 3.759959 1.074263 2.437387 0.000000 16 H 3.759965 2.549849 1.072910 3.058703 1.810895 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 -1.071184 -1.207211 -0.253831 2 6 0 -1.440424 0.000942 0.304826 3 1 0 -1.360066 -2.128242 0.217642 4 1 0 -0.896209 -1.274097 -1.310271 5 6 0 -1.069432 1.208709 -0.253433 6 1 0 -1.803840 0.001156 1.317583 7 1 0 -1.356565 2.130025 0.218514 8 1 0 -0.893730 1.275791 -1.309722 9 6 0 1.069409 -1.208645 0.253949 10 6 0 1.440273 -0.001099 -0.304907 11 1 0 1.356524 -2.130173 -0.217596 12 1 0 0.893895 -1.275194 1.310305 13 6 0 1.071378 1.207266 0.253437 14 1 0 1.802997 -0.001769 -1.317916 15 1 0 1.359851 2.128077 -0.218720 16 1 0 0.897020 1.274652 1.309937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618988 3.6638924 2.3301512 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 227.7229042957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\c\CHAIR_TS_GUESS_OPT_C_NEW_FIXED22.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) = -231.615185399 A.U. after 1 cycles Convg = 0.1300D-08 -V/T = 2.0022 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= 2.94D+01 4.31D+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= 3.10D+00 5.73D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-01 1.91D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-03 2.28D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.98D-05 3.39D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-06 6.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 1.01D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.33D-10 5.31D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-11 9.74D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-12 3.27D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.32D-14 7.81D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-02 1.38D-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= 4.14D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-05 1.48D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-07 7.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-12 5.34D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-14 2.56D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 64.67 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51245 -0.50422 -0.49619 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31968 0.32721 0.32983 0.37698 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53950 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99651 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07222 1.08352 1.11645 1.13237 1.18318 Alpha virt. eigenvalues -- 1.24303 1.30016 1.30328 1.31632 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38111 1.40395 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51054 1.60781 1.64797 1.65629 Alpha virt. eigenvalues -- 1.75791 1.86358 1.97262 2.23378 2.26200 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304138 0.441266 0.389707 0.397105 -0.106018 -0.040887 2 C 0.441266 5.272759 -0.046108 -0.051681 0.441322 0.405889 3 H 0.389707 -0.046108 0.470961 -0.023627 0.003066 -0.002140 4 H 0.397105 -0.051681 -0.023627 0.469747 0.000584 0.002195 5 C -0.106018 0.441322 0.003066 0.000584 5.304138 -0.040912 6 H -0.040887 0.405889 -0.002140 0.002195 -0.040912 0.464216 7 H 0.003064 -0.046108 -0.000058 -0.000016 0.389717 -0.002138 8 H 0.000590 -0.051662 -0.000016 0.001813 0.397112 0.002195 9 C 0.096425 -0.036303 -0.006569 -0.011851 -0.016853 0.000132 10 C -0.036303 -0.038465 0.000512 -0.003746 -0.036312 0.000026 11 H -0.006581 0.000512 -0.000047 -0.000245 0.000124 -0.000007 12 H -0.011859 -0.003744 -0.000245 0.000524 0.000323 0.000266 13 C -0.016848 -0.036258 0.000123 0.000322 0.096356 0.000131 14 H 0.000130 0.000026 -0.000007 0.000267 0.000134 0.000003 15 H 0.000123 0.000512 0.000000 -0.000005 -0.006575 -0.000007 16 H 0.000321 -0.003734 -0.000005 0.000002 -0.011834 0.000265 7 8 9 10 11 12 1 C 0.003064 0.000590 0.096425 -0.036303 -0.006581 -0.011859 2 C -0.046108 -0.051662 -0.036303 -0.038465 0.000512 -0.003744 3 H -0.000058 -0.000016 -0.006569 0.000512 -0.000047 -0.000245 4 H -0.000016 0.001813 -0.011851 -0.003746 -0.000245 0.000524 5 C 0.389717 0.397112 -0.016853 -0.036312 0.000124 0.000323 6 H -0.002138 0.002195 0.000132 0.000026 -0.000007 0.000266 7 H 0.470924 -0.023615 0.000124 0.000512 0.000000 -0.000005 8 H -0.023615 0.469703 0.000323 -0.003751 -0.000005 0.000002 9 C 0.000124 0.000323 5.304132 0.441287 0.389713 0.397099 10 C 0.000512 -0.003751 0.441287 5.272802 -0.046104 -0.051665 11 H 0.000000 -0.000005 0.389713 -0.046104 0.470910 -0.023611 12 H -0.000005 0.000002 0.397099 -0.051665 -0.023611 0.469697 13 C -0.006570 -0.011881 -0.106027 0.441306 0.003064 0.000589 14 H -0.000007 0.000266 -0.040924 0.405889 -0.002138 0.002196 15 H -0.000047 -0.000246 0.003066 -0.046119 -0.000058 -0.000016 16 H -0.000246 0.000524 0.000581 -0.051675 -0.000016 0.001814 13 14 15 16 1 C -0.016848 0.000130 0.000123 0.000321 2 C -0.036258 0.000026 0.000512 -0.003734 3 H 0.000123 -0.000007 0.000000 -0.000005 4 H 0.000322 0.000267 -0.000005 0.000002 5 C 0.096356 0.000134 -0.006575 -0.011834 6 H 0.000131 0.000003 -0.000007 0.000265 7 H -0.006570 -0.000007 -0.000047 -0.000246 8 H -0.011881 0.000266 -0.000246 0.000524 9 C -0.106027 -0.040924 0.003066 0.000581 10 C 0.441306 0.405889 -0.046119 -0.051675 11 H 0.003064 -0.002138 -0.000058 -0.000016 12 H 0.000589 0.002196 -0.000016 0.001814 13 C 5.304158 -0.040890 0.389711 0.397105 14 H -0.040890 0.464244 -0.002141 0.002196 15 H 0.389711 -0.002141 0.470973 -0.023624 16 H 0.397105 0.002196 -0.023624 0.469709 Mulliken atomic charges: 1 1 C -0.414375 2 C -0.248222 3 H 0.214453 4 H 0.218612 5 C -0.414372 6 H 0.210773 7 H 0.214470 8 H 0.218648 9 C -0.414354 10 C -0.248193 11 H 0.214491 12 H 0.218635 13 C -0.414393 14 H 0.210757 15 H 0.214454 16 H 0.218618 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018690 2 C -0.037449 5 C 0.018746 9 C 0.018771 10 C -0.037437 13 C 0.018679 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.068156 2 C -0.165057 3 H 0.009149 4 H -0.006243 5 C 0.067893 6 H 0.022980 7 H 0.009239 8 H -0.006124 9 C 0.067930 10 C -0.165076 11 H 0.009244 12 H -0.006137 13 C 0.068109 14 H 0.022978 15 H 0.009166 16 H -0.006207 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071062 2 C -0.142077 3 H 0.000000 4 H 0.000000 5 C 0.071008 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.071037 10 C -0.142098 11 H 0.000000 12 H 0.000000 13 C 0.071068 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.6412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6220 ZZ= -36.6088 XY= 0.0077 XZ= -1.9056 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2404 YY= 3.1136 ZZ= 2.1267 XY= 0.0077 XZ= -1.9056 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= -0.0015 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0035 XXZ= 0.0054 XZZ= 0.0021 YZZ= 0.0015 YYZ= -0.0006 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9035 YYYY= -307.7478 ZZZZ= -87.0903 XXXY= 0.0549 XXXZ= -13.5654 YYYX= 0.0170 YYYZ= 0.0108 ZZZX= -2.5963 ZZZY= 0.0050 XXYY= -116.4009 XXZZ= -78.7522 YYZZ= -68.7613 XXYZ= 0.0102 YYXZ= -4.1302 ZZXY= 0.0060 N-N= 2.277229042957D+02 E-N=-9.937186752817D+02 KE= 2.311159992100D+02 Exact polarizability: 68.589 0.012 74.375 -1.941 0.003 51.051 Approx polarizability: 64.187 0.013 74.056 -4.849 0.004 46.319 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 --- -765.1106 -1.1140 -0.0005 0.0001 0.0005 57.0900 Low frequencies --- 70.5934 202.0403 304.9609 ****** 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 -- -765.1106 202.0403 304.9506 Red. masses -- 10.1370 2.3032 6.3203 Frc consts -- 3.4963 0.0554 0.3463 IR Inten -- 0.2711 1.4060 0.0000 Raman Activ -- 0.0000 0.0000 73.7921 Depolar (P) -- 0.5027 0.2427 0.2386 Depolar (U) -- 0.6690 0.3906 0.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 0.32 0.01 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.19 0.00 0.01 3 1 0.04 0.01 -0.03 -0.02 0.05 0.33 0.27 0.01 0.01 4 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 0.18 0.00 0.01 5 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 0.32 -0.01 0.04 6 1 0.00 0.05 0.00 0.00 0.22 0.00 0.22 0.00 0.02 7 1 -0.04 0.01 0.03 0.02 0.05 -0.33 0.27 -0.01 0.01 8 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 0.18 0.00 0.01 9 6 -0.44 -0.06 -0.06 0.04 -0.03 -0.16 -0.32 0.01 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.19 0.00 -0.01 11 1 -0.04 0.01 0.03 0.02 0.05 -0.33 -0.27 0.01 -0.01 12 1 0.18 -0.04 0.06 0.15 -0.20 -0.15 -0.18 0.00 -0.01 13 6 0.44 -0.06 0.06 -0.04 -0.03 0.16 -0.32 -0.01 -0.04 14 1 0.00 0.05 0.00 0.00 0.22 0.00 -0.22 0.00 -0.02 15 1 0.04 0.01 -0.03 -0.02 0.05 0.33 -0.27 -0.01 -0.01 16 1 -0.18 -0.04 -0.06 -0.15 -0.20 0.15 -0.18 0.00 -0.01 4 5 6 A A A Frequencies -- 378.0559 408.3379 496.4720 Red. masses -- 4.3106 1.9205 1.8448 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1512 0.0000 Raman Activ -- 25.2948 0.0000 7.5712 Depolar (P) -- 0.7500 0.3574 0.7422 Depolar (U) -- 0.8571 0.5266 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.16 0.03 -0.06 0.03 -0.05 -0.01 0.09 -0.07 2 6 0.00 0.12 0.00 0.12 0.00 0.11 0.02 0.00 0.12 3 1 0.20 0.13 -0.03 0.03 -0.01 -0.08 0.04 -0.03 -0.28 4 1 0.26 0.21 0.04 -0.25 0.14 -0.09 -0.01 0.35 -0.08 5 6 -0.20 0.16 -0.03 -0.06 -0.03 -0.05 -0.01 -0.09 -0.07 6 1 0.00 0.10 0.00 0.45 0.00 0.23 0.13 0.00 0.15 7 1 -0.20 0.13 0.03 0.03 0.01 -0.08 0.04 0.03 -0.28 8 1 -0.26 0.21 -0.04 -0.25 -0.14 -0.09 -0.01 -0.35 -0.08 9 6 0.20 -0.16 0.03 -0.06 -0.03 -0.05 0.01 0.09 0.07 10 6 0.00 -0.12 0.00 0.12 0.00 0.11 -0.02 0.00 -0.12 11 1 0.20 -0.13 -0.03 0.03 0.01 -0.08 -0.04 -0.03 0.28 12 1 0.26 -0.21 0.04 -0.25 -0.14 -0.09 0.01 0.35 0.08 13 6 -0.20 -0.16 -0.03 -0.06 0.03 -0.05 0.01 -0.09 0.07 14 1 0.00 -0.10 0.00 0.45 0.00 0.23 -0.13 0.00 -0.15 15 1 -0.20 -0.13 0.03 0.03 -0.01 -0.08 -0.04 0.03 0.28 16 1 -0.26 -0.21 -0.04 -0.25 0.14 -0.09 0.01 -0.35 0.08 7 8 9 A A A Frequencies -- 502.8125 521.3507 842.8667 Red. masses -- 1.6707 2.4451 1.1512 Frc consts -- 0.2489 0.3916 0.4819 IR Inten -- 3.7534 0.0000 22.1865 Raman Activ -- 0.0001 34.0999 0.0015 Depolar (P) -- 0.6125 0.5572 0.7160 Depolar (U) -- 0.7597 0.7157 0.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.02 -0.06 -0.05 -0.07 -0.01 -0.03 -0.02 2 6 0.08 0.00 -0.09 0.21 0.00 -0.03 -0.02 0.05 0.00 3 1 -0.01 0.04 0.27 -0.03 0.01 0.06 -0.36 0.02 -0.12 4 1 -0.15 -0.33 0.02 -0.17 -0.14 -0.09 -0.23 0.00 -0.06 5 6 -0.04 0.08 0.02 -0.06 0.05 -0.07 0.02 -0.04 0.02 6 1 0.24 0.00 -0.02 0.55 0.00 0.09 0.03 0.08 0.02 7 1 -0.01 -0.04 0.27 -0.03 -0.01 0.06 0.46 0.03 0.15 8 1 -0.15 0.33 0.02 -0.17 0.14 -0.09 0.19 0.01 0.05 9 6 -0.04 0.08 0.02 0.06 -0.05 0.07 0.02 -0.04 0.02 10 6 0.08 0.00 -0.09 -0.21 0.00 0.03 -0.02 0.05 0.00 11 1 -0.01 -0.04 0.27 0.03 0.01 -0.06 0.47 0.03 0.16 12 1 -0.15 0.33 0.02 0.17 -0.14 0.09 0.19 0.01 0.05 13 6 -0.04 -0.08 0.02 0.06 0.05 0.07 -0.01 -0.03 -0.02 14 1 0.24 0.00 -0.02 -0.55 0.00 -0.09 0.04 0.08 0.02 15 1 -0.01 0.04 0.27 0.03 -0.01 -0.06 -0.35 0.02 -0.12 16 1 -0.15 -0.33 0.02 0.17 0.14 0.09 -0.24 0.00 -0.06 10 11 12 A A A Frequencies -- 843.0683 846.3598 870.2868 Red. masses -- 1.4444 1.3499 1.0879 Frc consts -- 0.6049 0.5697 0.4855 IR Inten -- 63.0570 0.0122 0.0000 Raman Activ -- 0.0023 12.6303 0.5314 Depolar (P) -- 0.7218 0.7182 0.7500 Depolar (U) -- 0.8384 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.01 0.03 -0.02 -0.01 -0.02 0.03 2 6 0.13 0.01 0.01 -0.11 0.00 -0.04 0.00 -0.01 0.00 3 1 -0.47 0.02 -0.15 0.35 0.01 0.14 -0.26 -0.07 -0.22 4 1 0.13 0.03 0.03 -0.18 -0.04 -0.05 0.32 0.14 0.08 5 6 -0.03 0.02 0.01 0.01 -0.03 -0.02 0.01 -0.02 -0.03 6 1 -0.24 0.01 -0.12 0.32 0.00 0.12 0.00 0.03 0.00 7 1 -0.32 -0.01 -0.11 0.36 -0.01 0.15 0.26 -0.07 0.22 8 1 0.20 -0.03 0.05 -0.17 0.04 -0.05 -0.32 0.14 -0.08 9 6 -0.03 0.02 0.01 -0.01 0.03 0.02 -0.01 0.02 0.03 10 6 0.13 0.01 0.01 0.11 0.00 0.04 0.00 0.01 0.00 11 1 -0.31 -0.01 -0.10 -0.36 0.01 -0.15 -0.26 0.07 -0.22 12 1 0.20 -0.03 0.05 0.18 -0.04 0.05 0.32 -0.14 0.08 13 6 -0.04 -0.03 0.00 -0.01 -0.03 0.02 0.01 0.02 -0.03 14 1 -0.23 0.01 -0.12 -0.32 0.00 -0.12 0.00 -0.03 0.00 15 1 -0.46 0.02 -0.15 -0.37 -0.01 -0.15 0.26 0.07 0.21 16 1 0.12 0.03 0.03 0.18 0.04 0.05 -0.32 -0.14 -0.08 13 14 15 A A A Frequencies -- 968.4202 1082.9014 1085.5584 Red. masses -- 1.1946 1.0933 1.0643 Frc consts -- 0.6601 0.7554 0.7390 IR Inten -- 10.1857 0.0000 0.4059 Raman Activ -- 0.0000 2.3734 0.0001 Depolar (P) -- 0.5402 0.7500 0.7255 Depolar (U) -- 0.7015 0.8571 0.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.01 0.01 -0.04 -0.01 -0.02 0.03 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.17 0.08 0.18 -0.21 0.18 0.15 0.20 -0.17 -0.15 4 1 -0.36 -0.17 -0.12 0.17 -0.29 0.01 -0.24 0.28 -0.03 5 6 0.01 0.01 0.06 -0.01 0.01 0.04 0.01 -0.02 -0.03 6 1 0.00 -0.12 0.00 0.00 -0.25 0.00 0.00 0.22 0.00 7 1 -0.17 0.08 -0.18 0.21 0.18 -0.15 -0.20 -0.17 0.15 8 1 0.36 -0.17 0.12 -0.17 -0.29 -0.01 0.24 0.28 0.03 9 6 0.01 0.01 0.06 0.02 -0.02 -0.04 0.01 -0.02 -0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.17 0.08 -0.18 -0.22 -0.18 0.15 -0.19 -0.17 0.15 12 1 0.36 -0.17 0.12 0.18 0.29 0.01 0.24 0.28 0.03 13 6 -0.01 0.01 -0.06 -0.02 -0.01 0.04 -0.01 -0.02 0.03 14 1 0.00 -0.11 0.00 0.00 0.25 0.00 0.00 0.21 0.00 15 1 0.17 0.08 0.18 0.22 -0.18 -0.15 0.19 -0.17 -0.15 16 1 -0.36 -0.17 -0.12 -0.17 0.29 -0.01 -0.24 0.28 -0.03 16 17 18 A A A Frequencies -- 1098.2469 1107.3924 1127.1947 Red. masses -- 1.5781 1.2899 1.3783 Frc consts -- 1.1215 0.9320 1.0318 IR Inten -- 0.0003 62.9265 0.0000 Raman Activ -- 19.5061 0.0001 33.8537 Depolar (P) -- 0.7500 0.3914 0.1651 Depolar (U) -- 0.8571 0.5626 0.2834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.02 -0.01 -0.07 0.01 -0.03 -0.08 0.00 2 6 0.09 0.00 0.01 -0.05 0.00 -0.02 0.00 0.00 0.03 3 1 0.26 0.12 0.23 -0.04 -0.16 -0.18 0.27 -0.23 -0.10 4 1 0.19 -0.07 0.04 0.25 0.07 0.05 0.31 0.04 0.05 5 6 -0.05 -0.08 -0.02 -0.01 0.07 0.01 -0.03 0.08 0.00 6 1 -0.32 0.00 -0.15 0.45 0.00 0.17 0.07 0.00 0.06 7 1 0.26 -0.12 0.23 -0.04 0.16 -0.18 0.27 0.23 -0.10 8 1 0.19 0.07 0.04 0.25 -0.07 0.05 0.31 -0.04 0.05 9 6 0.05 0.08 0.02 -0.01 0.07 0.01 0.03 -0.08 0.00 10 6 -0.09 0.00 -0.01 -0.05 0.00 -0.02 0.00 0.00 -0.03 11 1 -0.26 0.12 -0.23 -0.04 0.16 -0.18 -0.27 -0.23 0.10 12 1 -0.19 -0.07 -0.04 0.25 -0.07 0.05 -0.31 0.04 -0.05 13 6 0.05 -0.08 0.02 -0.01 -0.07 0.01 0.03 0.08 0.00 14 1 0.32 0.00 0.15 0.45 0.00 0.17 -0.07 0.00 -0.06 15 1 -0.26 -0.12 -0.23 -0.04 -0.16 -0.18 -0.27 0.23 0.10 16 1 -0.19 0.07 -0.04 0.25 0.07 0.05 -0.31 -0.04 -0.05 19 20 21 A A A Frequencies -- 1139.7541 1173.4689 1184.3232 Red. masses -- 1.5593 1.2463 1.2041 Frc consts -- 1.1934 1.0112 0.9951 IR Inten -- 4.1549 0.0000 0.0000 Raman Activ -- 0.0000 9.8145 9.7322 Depolar (P) -- 0.7186 0.7500 0.3825 Depolar (U) -- 0.8363 0.8571 0.5533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.02 0.07 -0.01 0.02 -0.01 0.05 0.02 2 6 0.04 0.00 0.06 0.00 -0.01 0.00 -0.03 0.00 -0.04 3 1 0.32 -0.23 -0.07 -0.34 0.05 -0.10 -0.16 0.11 0.04 4 1 0.01 0.02 -0.03 -0.33 0.03 -0.06 0.32 -0.01 0.09 5 6 -0.03 0.09 -0.02 -0.07 -0.01 -0.02 -0.01 -0.05 0.02 6 1 -0.38 0.00 -0.09 0.00 0.02 0.00 0.41 0.00 0.12 7 1 0.32 0.23 -0.07 0.34 0.05 0.10 -0.16 -0.11 0.04 8 1 0.01 -0.02 -0.03 0.33 0.03 0.06 0.32 0.01 0.09 9 6 -0.03 0.09 -0.02 0.07 0.01 0.02 0.01 0.05 -0.02 10 6 0.04 0.00 0.06 0.00 0.01 0.00 0.03 0.00 0.04 11 1 0.32 0.23 -0.07 -0.34 -0.05 -0.10 0.16 0.11 -0.04 12 1 0.01 -0.02 -0.03 -0.33 -0.03 -0.06 -0.33 -0.01 -0.09 13 6 -0.03 -0.09 -0.02 -0.07 0.01 -0.02 0.01 -0.05 -0.02 14 1 -0.38 0.00 -0.09 0.00 -0.02 0.00 -0.42 0.00 -0.12 15 1 0.32 -0.23 -0.07 0.34 -0.05 0.10 0.16 -0.11 -0.04 16 1 0.01 0.02 -0.03 0.33 -0.03 0.06 -0.32 0.01 -0.09 22 23 24 A A A Frequencies -- 1194.1592 1370.5005 1397.6688 Red. masses -- 1.4362 1.5253 2.0623 Frc consts -- 1.2066 1.6880 2.3736 IR Inten -- 2.5291 2.7453 0.0000 Raman Activ -- 0.0001 0.0000 16.4113 Depolar (P) -- 0.4920 0.7028 0.1037 Depolar (U) -- 0.6596 0.8255 0.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.09 2 6 -0.04 0.00 0.00 0.00 0.10 0.00 -0.07 0.00 0.16 3 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 -0.09 0.08 0.06 4 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 0.13 -0.41 -0.05 5 6 0.07 0.06 0.02 0.01 -0.05 0.06 0.03 0.01 -0.09 6 1 -0.05 0.00 0.00 0.00 0.54 0.00 -0.04 0.00 0.18 7 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 -0.09 -0.08 0.06 8 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 0.13 0.41 -0.05 9 6 0.07 0.06 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.09 10 6 -0.04 0.00 0.00 0.00 0.10 0.00 0.07 0.00 -0.16 11 1 -0.20 0.09 -0.17 -0.13 -0.09 0.02 0.09 0.08 -0.06 12 1 -0.39 -0.07 -0.08 -0.17 -0.19 0.03 -0.13 -0.41 0.05 13 6 0.07 -0.06 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.09 14 1 -0.04 0.00 0.00 0.00 0.54 0.00 0.04 0.00 -0.18 15 1 -0.20 -0.09 -0.17 0.13 -0.09 -0.02 0.09 -0.08 -0.06 16 1 -0.39 0.07 -0.08 0.17 -0.19 -0.03 -0.13 0.41 0.05 25 26 27 A A A Frequencies -- 1410.9821 1419.1571 1580.5026 Red. masses -- 2.0790 1.3337 1.3708 Frc consts -- 2.4386 1.5826 2.0175 IR Inten -- 2.4840 0.0000 8.3491 Raman Activ -- 0.0001 39.9481 0.0000 Depolar (P) -- 0.7366 0.7500 0.6002 Depolar (U) -- 0.8483 0.8571 0.7501 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.02 2 6 -0.07 0.00 0.16 0.00 0.07 0.00 0.00 0.12 0.00 3 1 -0.16 0.07 0.03 -0.02 -0.04 -0.05 0.11 -0.19 -0.23 4 1 0.10 -0.40 -0.05 0.06 -0.19 -0.04 0.00 -0.16 0.03 5 6 0.04 0.03 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.02 6 1 -0.03 0.00 0.18 0.00 0.63 0.00 0.00 -0.48 0.00 7 1 -0.16 -0.07 0.03 0.02 -0.04 0.05 -0.11 -0.19 0.23 8 1 0.10 0.40 -0.05 -0.06 -0.19 0.04 0.00 -0.16 -0.03 9 6 0.04 0.03 -0.08 0.02 0.04 -0.05 0.02 -0.01 -0.02 10 6 -0.07 0.00 0.16 0.00 -0.07 0.00 0.00 0.12 0.00 11 1 -0.16 -0.07 0.03 -0.02 0.04 -0.05 -0.11 -0.19 0.23 12 1 0.10 0.40 -0.05 0.06 0.19 -0.04 0.00 -0.16 -0.03 13 6 0.04 -0.03 -0.08 -0.02 0.04 0.05 -0.02 -0.01 0.02 14 1 -0.03 0.00 0.18 0.00 -0.63 0.00 0.00 -0.48 0.00 15 1 -0.16 0.07 0.03 0.02 0.04 0.05 0.11 -0.19 -0.23 16 1 0.10 -0.40 -0.05 -0.06 0.19 0.04 0.00 -0.16 0.03 28 29 30 A A A Frequencies -- 1604.5429 1677.8750 1680.0720 Red. masses -- 1.2128 1.4855 1.2452 Frc consts -- 1.8397 2.4640 2.0708 IR Inten -- 0.0000 0.0017 9.5429 Raman Activ -- 28.1381 0.0000 0.0006 Depolar (P) -- 0.7500 0.7427 0.7467 Depolar (U) -- 0.8571 0.8523 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 0.07 0.03 -0.01 0.06 0.04 2 6 0.00 -0.09 0.00 0.00 -0.10 0.00 0.02 0.00 -0.02 3 1 -0.07 0.19 0.30 -0.01 -0.08 -0.27 0.07 -0.15 -0.32 4 1 0.06 0.27 -0.02 -0.10 -0.34 0.03 -0.06 -0.33 0.05 5 6 0.00 -0.01 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 6 1 0.00 0.28 0.00 0.00 0.24 0.00 0.01 0.00 -0.03 7 1 0.08 0.19 -0.30 0.01 -0.08 0.28 0.07 0.15 -0.32 8 1 -0.06 0.27 0.02 0.10 -0.34 -0.03 -0.06 0.32 0.05 9 6 0.00 0.01 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.04 10 6 0.00 0.09 0.00 0.00 -0.10 0.00 0.02 0.00 -0.02 11 1 -0.08 -0.19 0.30 0.01 -0.08 0.28 0.07 0.15 -0.32 12 1 0.06 -0.27 -0.02 0.10 -0.35 -0.03 -0.06 0.33 0.05 13 6 0.00 0.01 0.02 0.01 0.07 0.02 -0.01 0.06 0.04 14 1 0.00 -0.28 0.00 0.00 0.24 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.30 -0.01 -0.08 -0.27 0.07 -0.15 -0.33 16 1 -0.06 -0.27 0.02 -0.10 -0.34 0.03 -0.06 -0.33 0.05 31 32 33 A A A Frequencies -- 1681.0627 1750.0413 3308.3408 Red. masses -- 1.2446 2.7688 1.0752 Frc consts -- 2.0723 4.9961 6.9336 IR Inten -- 0.0005 0.0000 22.3933 Raman Activ -- 14.5111 39.1545 0.0161 Depolar (P) -- 0.7478 0.7500 0.7492 Depolar (U) -- 0.8557 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.02 0.00 2 6 -0.02 0.00 0.02 0.00 -0.22 0.00 0.02 0.00 -0.05 3 1 -0.06 0.15 0.33 0.02 0.00 -0.21 0.07 0.21 -0.11 4 1 0.06 0.32 -0.05 -0.03 -0.31 0.07 -0.02 0.00 0.12 5 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 0.02 0.00 6 1 -0.01 0.00 0.03 0.00 0.36 0.00 -0.20 0.00 0.54 7 1 -0.06 -0.15 0.33 -0.02 0.00 0.21 0.06 -0.21 -0.11 8 1 0.06 -0.33 -0.05 0.03 -0.31 -0.07 -0.02 0.00 0.11 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 0.02 0.00 10 6 0.02 0.00 -0.02 0.00 0.22 0.00 0.02 0.00 -0.05 11 1 0.06 0.15 -0.32 0.02 0.00 -0.21 0.07 -0.22 -0.11 12 1 -0.06 0.32 0.05 -0.03 0.31 0.07 -0.02 0.00 0.12 13 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 -0.02 0.00 14 1 0.01 0.00 -0.03 0.00 -0.36 0.00 -0.20 0.00 0.56 15 1 0.06 -0.15 -0.32 -0.02 0.00 0.21 0.07 0.22 -0.12 16 1 -0.06 -0.32 0.05 0.03 0.31 -0.07 -0.02 0.00 0.12 34 35 36 A A A Frequencies -- 3309.5138 3315.8334 3319.7727 Red. masses -- 1.0778 1.0587 1.0559 Frc consts -- 6.9552 6.8585 6.8564 IR Inten -- 0.0037 0.0001 33.9136 Raman Activ -- 92.9241 37.1248 0.0007 Depolar (P) -- 0.7486 0.7497 0.1270 Depolar (U) -- 0.8563 0.8570 0.2253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.01 0.00 -0.03 -0.02 2 6 0.02 0.00 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.06 0.19 -0.10 -0.10 -0.32 0.17 0.10 0.31 -0.17 4 1 -0.02 0.00 0.10 0.06 -0.01 -0.33 -0.06 0.01 0.34 5 6 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 -0.03 0.01 6 1 -0.21 0.00 0.58 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.06 -0.19 -0.10 0.10 -0.32 -0.17 -0.10 0.31 0.16 8 1 -0.02 0.00 0.10 -0.06 -0.01 0.33 0.06 0.01 -0.33 9 6 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 -0.03 0.01 10 6 -0.02 0.00 0.05 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.06 0.18 0.10 -0.09 0.32 0.17 -0.10 0.31 0.17 12 1 0.02 0.00 -0.09 0.06 0.01 -0.33 0.06 0.01 -0.33 13 6 0.00 0.02 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.21 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.06 -0.19 0.10 0.10 0.32 -0.17 0.10 0.31 -0.17 16 1 0.02 0.00 -0.10 -0.06 0.01 0.33 -0.06 0.01 0.34 37 38 39 A A A Frequencies -- 3322.7886 3327.2312 3394.2237 Red. masses -- 1.0722 1.0687 1.1159 Frc consts -- 6.9745 6.9703 7.5746 IR Inten -- 32.0184 0.0001 6.1516 Raman Activ -- 0.0002 370.8113 0.0020 Depolar (P) -- 0.6896 0.0784 0.6822 Depolar (U) -- 0.8163 0.1454 0.8111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 0.03 0.02 0.01 0.02 -0.04 2 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.07 0.24 -0.13 -0.08 -0.25 0.13 -0.09 -0.30 0.15 4 1 -0.06 0.01 0.31 0.06 -0.02 -0.32 -0.07 0.03 0.36 5 6 0.00 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.02 0.04 6 1 0.12 0.00 -0.34 -0.11 0.00 0.29 0.00 0.00 0.00 7 1 0.07 -0.25 -0.13 -0.08 0.26 0.14 0.09 -0.29 -0.14 8 1 -0.06 -0.02 0.32 0.06 0.02 -0.33 0.06 0.03 -0.36 9 6 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.02 0.04 10 6 -0.01 0.00 0.03 -0.01 0.00 0.03 0.00 0.00 0.00 11 1 0.07 -0.25 -0.13 0.08 -0.26 -0.14 0.09 -0.29 -0.14 12 1 -0.06 -0.01 0.32 -0.06 -0.02 0.33 0.06 0.02 -0.35 13 6 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.01 0.02 -0.04 14 1 0.12 0.00 -0.34 0.11 0.00 -0.29 0.00 0.00 0.00 15 1 0.07 0.24 -0.13 0.08 0.25 -0.14 -0.09 -0.29 0.15 16 1 -0.06 0.01 0.31 -0.06 0.02 0.32 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3398.2693 3399.0873 3402.4819 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5850 7.5958 7.5970 IR Inten -- 0.0006 0.0006 39.0911 Raman Activ -- 102.8171 130.9607 0.0037 Depolar (P) -- 0.7490 0.6718 0.7282 Depolar (U) -- 0.8565 0.8037 0.8427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 -0.09 -0.31 0.15 -0.08 -0.26 0.13 0.08 0.27 -0.14 4 1 -0.07 0.03 0.40 -0.06 0.02 0.32 0.06 -0.03 -0.36 5 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 6 1 0.00 0.00 0.01 -0.04 0.00 0.12 0.05 0.00 -0.12 7 1 0.08 -0.25 -0.13 -0.09 0.32 0.16 0.08 -0.28 -0.14 8 1 0.06 0.02 -0.33 -0.07 -0.03 0.39 0.06 0.03 -0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 11 1 -0.08 0.26 0.13 0.09 -0.31 -0.16 0.08 -0.28 -0.14 12 1 -0.06 -0.02 0.33 0.07 0.03 -0.39 0.06 0.03 -0.37 13 6 -0.01 -0.02 0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.00 0.00 -0.01 0.04 0.00 -0.12 0.05 0.00 -0.13 15 1 0.09 0.31 -0.15 0.08 0.26 -0.13 0.08 0.28 -0.14 16 1 0.07 -0.03 -0.40 0.06 -0.02 -0.31 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 395.61184 492.57483 774.51678 X 0.99993 0.00033 -0.01166 Y -0.00033 1.00000 0.00002 Z 0.01166 -0.00001 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21894 0.17584 0.11183 Rotational constants (GHZ): 4.56190 3.66389 2.33015 1 imaginary frequencies ignored. Zero-point vibrational energy 397447.1 (Joules/Mol) 94.99214 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.69 438.76 543.94 587.51 714.31 (Kelvin) 723.43 750.11 1212.70 1212.99 1217.72 1252.15 1393.34 1558.05 1561.87 1580.13 1593.29 1621.78 1639.85 1688.36 1703.97 1718.13 1971.84 2010.93 2030.09 2041.85 2273.99 2308.58 2414.08 2417.25 2418.67 2517.92 4759.96 4761.65 4770.74 4776.41 4780.75 4787.14 4883.52 4889.35 4890.52 4895.41 Zero-point correction= 0.151380 (Hartree/Particle) Thermal correction to Energy= 0.157021 Thermal correction to Enthalpy= 0.157965 Thermal correction to Gibbs Free Energy= 0.122594 Sum of electronic and zero-point Energies= -231.463806 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457221 Sum of electronic and thermal Free Energies= -231.492592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.532 21.810 74.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.754 15.849 8.801 Vibration 1 0.639 1.837 2.114 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.933 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408278D-56 -56.389044 -129.840572 Total V=0 0.174018D+14 13.240595 30.487597 Vib (Bot) 0.100445D-68 -68.998074 -158.873936 Vib (Bot) 1 0.986136D+00 -0.006063 -0.013961 Vib (Bot) 2 0.621883D+00 -0.206291 -0.475003 Vib (Bot) 3 0.478900D+00 -0.319755 -0.736263 Vib (Bot) 4 0.433812D+00 -0.362698 -0.835144 Vib (Bot) 5 0.332077D+00 -0.478761 -1.102388 Vib (Bot) 6 0.326051D+00 -0.486715 -1.120702 Vib (Bot) 7 0.309223D+00 -0.509728 -1.173691 Vib (V=0) 0.428120D+01 0.631565 1.454232 Vib (V=0) 1 0.160565D+01 0.205651 0.473529 Vib (V=0) 2 0.129796D+01 0.113261 0.260793 Vib (V=0) 3 0.119235D+01 0.076403 0.175924 Vib (V=0) 4 0.116196D+01 0.065192 0.150110 Vib (V=0) 5 0.110023D+01 0.041483 0.095519 Vib (V=0) 6 0.109692D+01 0.040174 0.092503 Vib (V=0) 7 0.108789D+01 0.036587 0.084244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139070D+06 5.143233 11.842731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010245614 -0.002258038 -0.004031897 2 6 -0.000018019 -0.000004683 -0.000034299 3 1 -0.000028971 -0.000011053 -0.000010177 4 1 -0.000027453 -0.000008752 -0.000003501 5 6 -0.010319599 -0.002256351 -0.004040153 6 1 0.000001795 0.000000645 0.000015758 7 1 0.000002077 0.000001423 -0.000005948 8 1 0.000035317 0.000004831 0.000012165 9 6 0.010330058 0.002277748 0.004040164 10 6 0.000013139 0.000010779 0.000042525 11 1 0.000000909 0.000000704 0.000005537 12 1 -0.000023641 -0.000004339 -0.000001624 13 6 0.010243431 0.002250950 0.004022796 14 1 -0.000016429 -0.000006681 -0.000025945 15 1 0.000019906 0.000000411 0.000007356 16 1 0.000033096 0.000002407 0.000007244 ------------------------------------------------------------------- Cartesian Forces: Max 0.010330058 RMS 0.003255267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002333403 RMS 0.000482605 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00141 0.00509 0.00658 0.00687 0.00766 Eigenvalues --- 0.00827 0.00960 0.01230 0.01293 0.01303 Eigenvalues --- 0.01422 0.01441 0.01469 0.01794 0.01884 Eigenvalues --- 0.01927 0.02000 0.02122 0.03080 0.03451 Eigenvalues --- 0.03858 0.04656 0.06565 0.06607 0.06888 Eigenvalues --- 0.08584 0.21012 0.24603 0.25088 0.26123 Eigenvalues --- 0.26271 0.28320 0.29010 0.29098 0.30603 Eigenvalues --- 0.32755 0.33098 0.33838 0.38899 0.39027 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 44.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024743 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61033 0.00065 0.00000 -0.00005 -0.00005 2.61028 R2 2.03006 0.00057 0.00000 -0.00001 -0.00001 2.03005 R3 2.02752 0.00042 0.00000 -0.00002 -0.00002 2.02750 R4 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R5 5.26577 -0.00118 0.00000 0.00020 0.00020 5.26598 R6 4.90854 -0.00138 0.00000 0.00008 0.00008 4.90861 R7 4.74795 -0.00121 0.00000 0.00013 0.00013 4.74808 R8 2.61028 0.00064 0.00000 0.00000 0.00000 2.61028 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 5.26585 -0.00121 0.00000 0.00013 0.00013 5.26597 R11 5.56434 -0.00062 0.00000 -0.00006 -0.00006 5.56427 R12 5.37445 -0.00050 0.00000 0.00073 0.00073 5.37518 R13 5.26654 -0.00118 0.00000 -0.00056 -0.00056 5.26598 R14 5.37700 -0.00051 0.00000 -0.00181 -0.00181 5.37519 R15 4.90941 -0.00138 0.00000 -0.00079 -0.00079 4.90862 R16 4.74871 -0.00119 0.00000 -0.00064 -0.00064 4.74808 R17 5.37508 -0.00051 0.00000 0.00011 0.00011 5.37518 R18 2.03003 0.00058 0.00000 0.00002 0.00002 2.03005 R19 2.02749 0.00041 0.00000 0.00001 0.00001 2.02750 R20 5.26583 -0.00120 0.00000 0.00014 0.00014 5.26597 R21 4.15739 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90887 -0.00138 0.00000 -0.00026 -0.00026 4.90862 R23 4.74897 -0.00119 0.00000 -0.00089 -0.00089 4.74808 R24 4.90878 -0.00138 0.00000 -0.00016 -0.00016 4.90862 R25 5.37416 -0.00050 0.00000 0.00100 0.00100 5.37516 R26 4.74687 -0.00120 0.00000 0.00120 0.00120 4.74807 R27 2.61030 0.00064 0.00000 -0.00002 -0.00002 2.61028 R28 2.03003 0.00058 0.00000 0.00002 0.00002 2.03005 R29 2.02749 0.00041 0.00000 0.00001 0.00001 2.02750 R30 2.61027 0.00065 0.00000 0.00001 0.00001 2.61028 R31 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R32 2.03006 0.00056 0.00000 -0.00002 -0.00002 2.03005 R33 2.02751 0.00042 0.00000 -0.00001 -0.00001 2.02750 A1 2.09496 -0.00021 0.00000 0.00006 0.00006 2.09503 A2 2.09017 -0.00009 0.00000 0.00019 0.00019 2.09036 A3 2.15913 0.00044 0.00000 0.00006 0.00006 2.15919 A4 2.00705 -0.00008 0.00000 0.00008 0.00008 2.00713 A5 2.24146 0.00050 0.00000 -0.00051 -0.00051 2.24096 A6 1.51133 0.00015 0.00000 -0.00025 -0.00025 1.51108 A7 1.48459 0.00009 0.00000 -0.00062 -0.00062 1.48397 A8 1.40926 0.00024 0.00000 -0.00053 -0.00053 1.40873 A9 2.07572 0.00060 0.00000 -0.00041 -0.00041 2.07532 A10 0.81163 0.00038 0.00000 -0.00003 -0.00003 0.81159 A11 0.82059 0.00040 0.00000 -0.00003 -0.00003 0.82056 A12 0.72380 0.00036 0.00000 -0.00003 -0.00003 0.72376 A13 2.12881 -0.00021 0.00000 0.00003 0.00003 2.12884 A14 2.06136 0.00004 0.00000 -0.00011 -0.00011 2.06125 A15 1.70138 -0.00008 0.00000 0.00012 0.00012 1.70150 A16 1.89104 -0.00007 0.00000 0.00017 0.00017 1.89121 A17 2.06116 0.00006 0.00000 0.00010 0.00010 2.06126 A18 1.70142 -0.00009 0.00000 0.00007 0.00007 1.70150 A19 1.89101 -0.00007 0.00000 0.00019 0.00019 1.89121 A20 1.89809 0.00009 0.00000 0.00000 0.00000 1.89809 A21 2.12391 0.00017 0.00000 -0.00014 -0.00014 2.12377 A22 1.51531 -0.00004 0.00000 0.00004 0.00004 1.51535 A23 1.89830 0.00010 0.00000 -0.00020 -0.00020 1.89809 A24 1.51565 -0.00004 0.00000 -0.00030 -0.00030 1.51535 A25 0.89667 0.00040 0.00000 0.00004 0.00004 0.89671 A26 1.00138 0.00038 0.00000 0.00020 0.00020 1.00157 A27 0.75235 0.00025 0.00000 -0.00004 -0.00004 0.75230 A28 0.75215 0.00025 0.00000 0.00015 0.00015 0.75230 A29 1.00154 0.00040 0.00000 0.00003 0.00003 1.00157 A30 0.92944 0.00030 0.00000 0.00017 0.00017 0.92961 A31 2.09503 -0.00023 0.00000 0.00000 0.00000 2.09503 A32 2.09042 -0.00004 0.00000 -0.00006 -0.00006 2.09035 A33 2.15944 0.00045 0.00000 -0.00024 -0.00024 2.15920 A34 2.00719 -0.00012 0.00000 -0.00006 -0.00006 2.00713 A35 2.24107 0.00050 0.00000 -0.00011 -0.00011 2.24096 A36 1.51132 0.00015 0.00000 -0.00024 -0.00024 1.51107 A37 1.48403 0.00010 0.00000 -0.00006 -0.00006 1.48397 A38 1.40796 0.00022 0.00000 0.00077 0.00077 1.40873 A39 2.07451 0.00060 0.00000 0.00080 0.00080 2.07531 A40 0.81157 0.00039 0.00000 0.00002 0.00002 0.81159 A41 0.82048 0.00039 0.00000 0.00008 0.00008 0.82056 A42 0.72368 0.00037 0.00000 0.00008 0.00008 0.72376 A43 0.81155 0.00039 0.00000 0.00004 0.00004 0.81159 A44 0.82050 0.00039 0.00000 0.00006 0.00006 0.82056 A45 2.24096 0.00050 0.00000 0.00000 0.00000 2.24095 A46 0.72364 0.00037 0.00000 0.00012 0.00012 0.72376 A47 2.15900 0.00045 0.00000 0.00020 0.00020 2.15919 A48 1.51092 0.00015 0.00000 0.00016 0.00016 1.51107 A49 1.40891 0.00022 0.00000 -0.00018 -0.00018 1.40873 A50 1.48417 0.00011 0.00000 -0.00020 -0.00020 1.48397 A51 2.07521 0.00059 0.00000 0.00010 0.00010 2.07532 A52 2.09505 -0.00023 0.00000 -0.00003 -0.00003 2.09503 A53 2.09035 -0.00004 0.00000 0.00001 0.00001 2.09036 A54 2.00722 -0.00012 0.00000 -0.00008 -0.00008 2.00713 A55 0.89674 0.00040 0.00000 -0.00003 -0.00003 0.89671 A56 1.00169 0.00040 0.00000 -0.00012 -0.00012 1.00157 A57 1.70171 -0.00008 0.00000 -0.00021 -0.00021 1.70150 A58 1.89739 0.00010 0.00000 0.00070 0.00070 1.89809 A59 0.75228 0.00025 0.00000 0.00003 0.00003 0.75230 A60 0.75238 0.00025 0.00000 -0.00007 -0.00007 0.75230 A61 2.12322 0.00018 0.00000 0.00054 0.00054 2.12376 A62 1.00156 0.00038 0.00000 0.00002 0.00002 1.00157 A63 0.92966 0.00030 0.00000 -0.00005 -0.00005 0.92962 A64 1.89127 -0.00008 0.00000 -0.00005 -0.00005 1.89122 A65 1.51463 -0.00003 0.00000 0.00071 0.00071 1.51534 A66 1.70142 -0.00009 0.00000 0.00007 0.00007 1.70150 A67 1.89787 0.00009 0.00000 0.00022 0.00022 1.89809 A68 1.89137 -0.00007 0.00000 -0.00016 -0.00016 1.89121 A69 1.51507 -0.00004 0.00000 0.00027 0.00027 1.51534 A70 2.12882 -0.00021 0.00000 0.00002 0.00002 2.12884 A71 2.06107 0.00006 0.00000 0.00019 0.00019 2.06126 A72 2.06137 0.00004 0.00000 -0.00011 -0.00011 2.06126 A73 0.81152 0.00038 0.00000 0.00007 0.00007 0.81159 A74 0.82058 0.00040 0.00000 -0.00003 -0.00003 0.82056 A75 2.24100 0.00050 0.00000 -0.00005 -0.00005 2.24095 A76 0.72384 0.00036 0.00000 -0.00008 -0.00008 0.72376 A77 2.15909 0.00044 0.00000 0.00010 0.00010 2.15919 A78 1.51135 0.00015 0.00000 -0.00028 -0.00028 1.51107 A79 1.40913 0.00024 0.00000 -0.00039 -0.00039 1.40874 A80 1.48387 0.00010 0.00000 0.00010 0.00010 1.48397 A81 2.07594 0.00060 0.00000 -0.00062 -0.00062 2.07532 A82 2.09494 -0.00021 0.00000 0.00009 0.00009 2.09503 A83 2.09022 -0.00009 0.00000 0.00014 0.00014 2.09036 A84 2.00711 -0.00008 0.00000 0.00002 0.00002 2.00713 D1 3.11976 0.00003 0.00000 -0.00044 -0.00044 3.11932 D2 0.25189 0.00051 0.00000 -0.00055 -0.00055 0.25135 D3 2.27602 0.00058 0.00000 -0.00076 -0.00076 2.27526 D4 1.93423 0.00043 0.00000 -0.00085 -0.00085 1.93338 D5 -0.48922 -0.00092 0.00000 0.00036 0.00036 -0.48886 D6 2.92609 -0.00045 0.00000 0.00026 0.00026 2.92635 D7 -1.33297 -0.00037 0.00000 0.00005 0.00005 -1.33292 D8 -1.67476 -0.00052 0.00000 -0.00005 -0.00005 -1.67481 D9 1.24096 -0.00036 0.00000 -0.00018 -0.00018 1.24078 D10 -1.62691 0.00012 0.00000 -0.00029 -0.00029 -1.62720 D11 0.39722 0.00019 0.00000 -0.00050 -0.00050 0.39672 D12 0.05543 0.00004 0.00000 -0.00059 -0.00059 0.05484 D13 -2.55528 0.00012 0.00000 0.00011 0.00011 -2.55517 D14 -3.01014 0.00009 0.00000 0.00011 0.00011 -3.01003 D15 -2.14162 0.00004 0.00000 0.00040 0.00040 -2.14122 D16 1.99281 0.00000 0.00000 0.00036 0.00036 1.99317 D17 -3.09595 -0.00001 0.00000 -0.00053 -0.00053 -3.09649 D18 2.73237 -0.00005 0.00000 -0.00053 -0.00053 2.73185 D19 -2.68229 -0.00010 0.00000 -0.00024 -0.00024 -2.68254 D20 1.45214 -0.00014 0.00000 -0.00028 -0.00028 1.45186 D21 -2.08099 0.00011 0.00000 -0.00055 -0.00055 -2.08153 D22 -2.53585 0.00007 0.00000 -0.00054 -0.00054 -2.53639 D23 -1.66733 0.00002 0.00000 -0.00026 -0.00026 -1.66758 D24 2.46710 -0.00002 0.00000 -0.00029 -0.00029 2.46681 D25 -3.11929 -0.00004 0.00000 -0.00003 -0.00003 -3.11932 D26 0.48858 0.00093 0.00000 0.00028 0.00028 0.48886 D27 -1.24020 0.00035 0.00000 -0.00058 -0.00058 -1.24078 D28 -0.25139 -0.00052 0.00000 0.00004 0.00004 -0.25135 D29 -2.92670 0.00045 0.00000 0.00035 0.00035 -2.92635 D30 1.62770 -0.00013 0.00000 -0.00051 -0.00051 1.62719 D31 -2.27521 -0.00059 0.00000 -0.00005 -0.00005 -2.27527 D32 1.33266 0.00038 0.00000 0.00026 0.00026 1.33292 D33 -0.39612 -0.00020 0.00000 -0.00060 -0.00060 -0.39672 D34 -1.93323 -0.00045 0.00000 -0.00015 -0.00015 -1.93338 D35 1.67465 0.00052 0.00000 0.00016 0.00016 1.67480 D36 -0.05414 -0.00007 0.00000 -0.00070 -0.00070 -0.05484 D37 -2.68243 -0.00009 0.00000 -0.00011 -0.00011 -2.68254 D38 -1.66760 0.00004 0.00000 0.00001 0.00001 -1.66759 D39 -2.14180 0.00005 0.00000 0.00057 0.00057 -2.14123 D40 1.45212 -0.00015 0.00000 -0.00026 -0.00026 1.45185 D41 2.46694 -0.00001 0.00000 -0.00013 -0.00013 2.46680 D42 1.99274 -0.00001 0.00000 0.00042 0.00042 1.99316 D43 -3.09597 -0.00001 0.00000 -0.00052 -0.00052 -3.09649 D44 -2.08115 0.00013 0.00000 -0.00039 -0.00039 -2.08154 D45 -2.55534 0.00013 0.00000 0.00016 0.00016 -2.55518 D46 2.73240 -0.00006 0.00000 -0.00055 -0.00055 2.73185 D47 -2.53596 0.00008 0.00000 -0.00043 -0.00043 -2.53639 D48 -3.01016 0.00008 0.00000 0.00013 0.00013 -3.01003 D49 2.42626 -0.00003 0.00000 -0.00016 -0.00016 2.42610 D50 -2.42590 0.00003 0.00000 -0.00020 -0.00020 -2.42610 D51 3.14109 0.00000 0.00000 0.00050 0.00050 3.14159 D52 1.71110 -0.00006 0.00000 -0.00049 -0.00049 1.71061 D53 -3.14106 0.00000 0.00000 -0.00053 -0.00053 -3.14159 D54 2.42594 -0.00003 0.00000 0.00017 0.00017 2.42610 D55 -3.14130 0.00000 0.00000 -0.00030 -0.00030 3.14159 D56 -1.71028 0.00006 0.00000 -0.00034 -0.00034 -1.71061 D57 -2.42647 0.00003 0.00000 0.00036 0.00036 -2.42610 D58 -0.94652 0.00037 0.00000 -0.00034 -0.00034 -0.94686 D59 2.68265 0.00010 0.00000 -0.00011 -0.00011 2.68254 D60 1.66756 -0.00002 0.00000 0.00002 0.00002 1.66758 D61 2.14076 -0.00004 0.00000 0.00048 0.00048 2.14123 D62 -1.45161 0.00014 0.00000 -0.00025 -0.00025 -1.45186 D63 -2.46670 0.00002 0.00000 -0.00011 -0.00011 -2.46681 D64 -1.99350 0.00000 0.00000 0.00034 0.00034 -1.99317 D65 3.09690 0.00001 0.00000 -0.00042 -0.00042 3.09649 D66 2.08181 -0.00011 0.00000 -0.00028 -0.00028 2.08153 D67 2.55501 -0.00013 0.00000 0.00017 0.00017 2.55518 D68 -2.73137 0.00005 0.00000 -0.00047 -0.00047 -2.73185 D69 2.53672 -0.00007 0.00000 -0.00034 -0.00034 2.53638 D70 3.00992 -0.00009 0.00000 0.00012 0.00012 3.01003 D71 -2.01894 -0.00013 0.00000 0.00049 0.00049 -2.01845 D72 2.55523 -0.00013 0.00000 -0.00004 -0.00004 2.55519 D73 3.01011 -0.00008 0.00000 -0.00007 -0.00007 3.01004 D74 2.14087 -0.00004 0.00000 0.00037 0.00037 2.14124 D75 -1.99386 0.00001 0.00000 0.00070 0.00070 -1.99316 D76 3.09692 0.00000 0.00000 -0.00043 -0.00043 3.09649 D77 -2.73138 0.00005 0.00000 -0.00047 -0.00047 -2.73185 D78 2.68256 0.00009 0.00000 -0.00002 -0.00002 2.68254 D79 -1.45216 0.00015 0.00000 0.00030 0.00030 -1.45186 D80 2.08204 -0.00013 0.00000 -0.00050 -0.00050 2.08154 D81 2.53693 -0.00008 0.00000 -0.00054 -0.00054 2.53639 D82 1.66768 -0.00004 0.00000 -0.00009 -0.00009 1.66759 D83 -2.46704 0.00002 0.00000 0.00023 0.00023 -2.46681 D84 -2.01821 -0.00013 0.00000 -0.00024 -0.00024 -2.01845 D85 -0.94739 0.00038 0.00000 0.00052 0.00052 -0.94686 D86 0.39738 0.00020 0.00000 -0.00066 -0.00066 0.39672 D87 0.05557 0.00006 0.00000 -0.00073 -0.00073 0.05484 D88 1.24146 -0.00035 0.00000 -0.00067 -0.00067 1.24079 D89 -1.62615 0.00013 0.00000 -0.00104 -0.00104 -1.62719 D90 2.27555 0.00059 0.00000 -0.00029 -0.00029 2.27526 D91 1.93374 0.00045 0.00000 -0.00037 -0.00037 1.93337 D92 3.11963 0.00004 0.00000 -0.00030 -0.00030 3.11932 D93 0.25202 0.00051 0.00000 -0.00067 -0.00067 0.25135 D94 -1.33237 -0.00038 0.00000 -0.00055 -0.00055 -1.33292 D95 -1.67418 -0.00052 0.00000 -0.00063 -0.00063 -1.67481 D96 -0.48829 -0.00093 0.00000 -0.00057 -0.00057 -0.48886 D97 2.92729 -0.00045 0.00000 -0.00094 -0.00094 2.92635 D98 -0.39628 -0.00019 0.00000 -0.00045 -0.00045 -0.39673 D99 -2.27506 -0.00059 0.00000 -0.00020 -0.00020 -2.27526 D100 1.33373 0.00037 0.00000 -0.00081 -0.00081 1.33292 D101 -0.05428 -0.00004 0.00000 -0.00056 -0.00056 -0.05484 D102 -1.93306 -0.00044 0.00000 -0.00031 -0.00031 -1.93338 D103 1.67574 0.00052 0.00000 -0.00093 -0.00093 1.67481 D104 -1.24058 0.00036 0.00000 -0.00020 -0.00020 -1.24079 D105 -3.11937 -0.00003 0.00000 0.00005 0.00005 -3.11932 D106 0.48943 0.00092 0.00000 -0.00057 -0.00057 0.48886 D107 1.62697 -0.00011 0.00000 0.00021 0.00021 1.62719 D108 -0.25181 -0.00051 0.00000 0.00046 0.00046 -0.25135 D109 -2.92620 0.00045 0.00000 -0.00015 -0.00015 -2.92635 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.054934D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.0729 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0023 ! ! R5 R(1,10) 2.7865 -DE/DX = -0.0012 ! ! R6 R(1,11) 2.5975 -DE/DX = -0.0014 ! ! R7 R(1,12) 2.5125 -DE/DX = -0.0012 ! ! R8 R(2,5) 1.3813 -DE/DX = 0.0006 ! ! R9 R(2,6) 1.076 -DE/DX = 0.0 ! ! R10 R(2,9) 2.7866 -DE/DX = -0.0012 ! ! R11 R(2,10) 2.9445 -DE/DX = -0.0006 ! ! R12 R(2,12) 2.844 -DE/DX = -0.0005 ! ! R13 R(2,13) 2.7869 -DE/DX = -0.0012 ! ! R14 R(2,16) 2.8454 -DE/DX = -0.0005 ! ! R15 R(3,9) 2.5979 -DE/DX = -0.0014 ! ! R16 R(4,9) 2.5129 -DE/DX = -0.0012 ! ! R17 R(4,10) 2.8444 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0006 ! ! R19 R(5,8) 1.0729 -DE/DX = 0.0004 ! ! R20 R(5,10) 2.7866 -DE/DX = -0.0012 ! ! R21 R(5,13) 2.2 -DE/DX = -0.0023 ! ! R22 R(5,15) 2.5977 -DE/DX = -0.0014 ! ! R23 R(5,16) 2.513 -DE/DX = -0.0012 ! ! R24 R(7,13) 2.5976 -DE/DX = -0.0014 ! ! R25 R(8,10) 2.8439 -DE/DX = -0.0005 ! ! R26 R(8,13) 2.5119 -DE/DX = -0.0012 ! ! R27 R(9,10) 1.3813 -DE/DX = 0.0006 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0006 ! ! R29 R(9,12) 1.0729 -DE/DX = 0.0004 ! ! R30 R(10,13) 1.3813 -DE/DX = 0.0007 ! ! R31 R(10,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0743 -DE/DX = 0.0006 ! ! R33 R(13,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 120.0326 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.7582 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 123.709 -DE/DX = 0.0004 ! ! A4 A(3,1,4) 114.9956 -DE/DX = -0.0001 ! ! A5 A(3,1,10) 128.4264 -DE/DX = 0.0005 ! ! A6 A(3,1,11) 86.5928 -DE/DX = 0.0002 ! ! A7 A(3,1,12) 85.0608 -DE/DX = 0.0001 ! ! A8 A(4,1,11) 80.7444 -DE/DX = 0.0002 ! ! A9 A(4,1,12) 118.9301 -DE/DX = 0.0006 ! ! A10 A(10,1,11) 46.5027 -DE/DX = 0.0004 ! ! A11 A(10,1,12) 47.0163 -DE/DX = 0.0004 ! ! A12 A(11,1,12) 41.4705 -DE/DX = 0.0004 ! ! A13 A(1,2,5) 121.9719 -DE/DX = -0.0002 ! ! A14 A(1,2,6) 118.1074 -DE/DX = 0.0 ! ! A15 A(1,2,13) 97.4816 -DE/DX = -0.0001 ! ! A16 A(1,2,16) 108.3484 -DE/DX = -0.0001 ! ! A17 A(5,2,6) 118.0956 -DE/DX = 0.0001 ! ! A18 A(5,2,9) 97.4844 -DE/DX = -0.0001 ! ! A19 A(5,2,12) 108.3472 -DE/DX = -0.0001 ! ! A20 A(6,2,9) 108.7525 -DE/DX = 0.0001 ! ! A21 A(6,2,10) 121.6909 -DE/DX = 0.0002 ! ! A22 A(6,2,12) 86.821 -DE/DX = 0.0 ! ! A23 A(6,2,13) 108.7644 -DE/DX = 0.0001 ! ! A24 A(6,2,16) 86.8405 -DE/DX = 0.0 ! ! A25 A(9,2,13) 51.3752 -DE/DX = 0.0004 ! ! A26 A(9,2,16) 57.3747 -DE/DX = 0.0004 ! ! A27 A(10,2,12) 43.1062 -DE/DX = 0.0003 ! ! A28 A(10,2,16) 43.095 -DE/DX = 0.0002 ! ! A29 A(12,2,13) 57.384 -DE/DX = 0.0004 ! ! A30 A(12,2,16) 53.2531 -DE/DX = 0.0003 ! ! A31 A(2,5,7) 120.0364 -DE/DX = -0.0002 ! ! A32 A(2,5,8) 119.772 -DE/DX = 0.0 ! ! A33 A(2,5,15) 123.7265 -DE/DX = 0.0005 ! ! A34 A(7,5,8) 115.0036 -DE/DX = -0.0001 ! ! A35 A(7,5,10) 128.4038 -DE/DX = 0.0005 ! ! A36 A(7,5,15) 86.592 -DE/DX = 0.0001 ! ! A37 A(7,5,16) 85.0285 -DE/DX = 0.0001 ! ! A38 A(8,5,15) 80.67 -DE/DX = 0.0002 ! ! A39 A(8,5,16) 118.8609 -DE/DX = 0.0006 ! ! A40 A(10,5,15) 46.4994 -DE/DX = 0.0004 ! ! A41 A(10,5,16) 47.0101 -DE/DX = 0.0004 ! ! A42 A(15,5,16) 41.4637 -DE/DX = 0.0004 ! ! A43 A(2,9,3) 46.4983 -DE/DX = 0.0004 ! ! A44 A(2,9,4) 47.0112 -DE/DX = 0.0004 ! ! A45 A(2,9,11) 128.3974 -DE/DX = 0.0005 ! ! A46 A(3,9,4) 41.4614 -DE/DX = 0.0004 ! ! A47 A(3,9,10) 123.7013 -DE/DX = 0.0005 ! ! A48 A(3,9,11) 86.5691 -DE/DX = 0.0001 ! ! A49 A(3,9,12) 80.7249 -DE/DX = 0.0002 ! ! A50 A(4,9,11) 85.0366 -DE/DX = 0.0001 ! ! A51 A(4,9,12) 118.901 -DE/DX = 0.0006 ! ! A52 A(10,9,11) 120.0377 -DE/DX = -0.0002 ! ! A53 A(10,9,12) 119.768 -DE/DX = 0.0 ! ! A54 A(11,9,12) 115.005 -DE/DX = -0.0001 ! ! A55 A(1,10,5) 51.3795 -DE/DX = 0.0004 ! ! A56 A(1,10,8) 57.3928 -DE/DX = 0.0004 ! ! A57 A(1,10,13) 97.5007 -DE/DX = -0.0001 ! ! A58 A(1,10,14) 108.7123 -DE/DX = 0.0001 ! ! A59 A(2,10,4) 43.1023 -DE/DX = 0.0002 ! ! A60 A(2,10,8) 43.1079 -DE/DX = 0.0003 ! ! A61 A(2,10,14) 121.6516 -DE/DX = 0.0002 ! ! A62 A(4,10,5) 57.3849 -DE/DX = 0.0004 ! ! A63 A(4,10,8) 53.2659 -DE/DX = 0.0003 ! ! A64 A(4,10,13) 108.3617 -DE/DX = -0.0001 ! ! A65 A(4,10,14) 86.7821 -DE/DX = 0.0 ! ! A66 A(5,10,9) 97.4844 -DE/DX = -0.0001 ! ! A67 A(5,10,14) 108.7401 -DE/DX = 0.0001 ! ! A68 A(8,10,9) 108.3675 -DE/DX = -0.0001 ! ! A69 A(8,10,14) 86.8071 -DE/DX = 0.0 ! ! A70 A(9,10,13) 121.9725 -DE/DX = -0.0002 ! ! A71 A(9,10,14) 118.0905 -DE/DX = 0.0001 ! ! A72 A(13,10,14) 118.1078 -DE/DX = 0.0 ! ! A73 A(2,13,7) 46.4967 -DE/DX = 0.0004 ! ! A74 A(2,13,8) 47.016 -DE/DX = 0.0004 ! ! A75 A(2,13,15) 128.3998 -DE/DX = 0.0005 ! ! A76 A(7,13,8) 41.4732 -DE/DX = 0.0004 ! ! A77 A(7,13,10) 123.707 -DE/DX = 0.0004 ! ! A78 A(7,13,15) 86.5942 -DE/DX = 0.0002 ! ! A79 A(7,13,16) 80.737 -DE/DX = 0.0002 ! ! A80 A(8,13,15) 85.0195 -DE/DX = 0.0001 ! ! A81 A(8,13,16) 118.9424 -DE/DX = 0.0006 ! ! A82 A(10,13,15) 120.031 -DE/DX = -0.0002 ! ! A83 A(10,13,16) 119.7608 -DE/DX = -0.0001 ! ! A84 A(15,13,16) 114.9988 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 178.7493 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 14.4324 -DE/DX = 0.0005 ! ! D3 D(3,1,2,13) 130.4063 -DE/DX = 0.0006 ! ! D4 D(3,1,2,16) 110.8233 -DE/DX = 0.0004 ! ! D5 D(4,1,2,5) -28.0304 -DE/DX = -0.0009 ! ! D6 D(4,1,2,6) 167.6527 -DE/DX = -0.0004 ! ! D7 D(4,1,2,13) -76.3735 -DE/DX = -0.0004 ! ! D8 D(4,1,2,16) -95.9564 -DE/DX = -0.0005 ! ! D9 D(11,1,2,5) 71.1018 -DE/DX = -0.0004 ! ! D10 D(11,1,2,6) -93.215 -DE/DX = 0.0001 ! ! D11 D(11,1,2,13) 22.7588 -DE/DX = 0.0002 ! ! D12 D(11,1,2,16) 3.1759 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.4068 -DE/DX = 0.0001 ! ! D14 D(3,1,10,8) -172.4683 -DE/DX = 0.0001 ! ! D15 D(3,1,10,13) -122.7059 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 114.1796 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.385 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 156.5534 -DE/DX = -0.0001 ! ! D19 D(11,1,10,13) -153.6841 -DE/DX = -0.0001 ! ! D20 D(11,1,10,14) 83.2013 -DE/DX = -0.0001 ! ! D21 D(12,1,10,5) -119.2317 -DE/DX = 0.0001 ! ! D22 D(12,1,10,8) -145.2933 -DE/DX = 0.0001 ! ! D23 D(12,1,10,13) -95.5308 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.3546 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -178.7222 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 27.9936 -DE/DX = 0.0009 ! ! D27 D(1,2,5,15) -71.0583 -DE/DX = 0.0003 ! ! D28 D(6,2,5,7) -14.4036 -DE/DX = -0.0005 ! ! D29 D(6,2,5,8) -167.6878 -DE/DX = 0.0005 ! ! D30 D(6,2,5,15) 93.2604 -DE/DX = -0.0001 ! ! D31 D(9,2,5,7) -130.3602 -DE/DX = -0.0006 ! ! D32 D(9,2,5,8) 76.3556 -DE/DX = 0.0004 ! ! D33 D(9,2,5,15) -22.6962 -DE/DX = -0.0002 ! ! D34 D(12,2,5,7) -110.7657 -DE/DX = -0.0004 ! ! D35 D(12,2,5,8) 95.9501 -DE/DX = 0.0005 ! ! D36 D(12,2,5,15) -3.1018 -DE/DX = -0.0001 ! ! D37 D(5,2,9,3) -153.6917 -DE/DX = -0.0001 ! ! D38 D(5,2,9,4) -95.5467 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -122.716 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 83.2001 -DE/DX = -0.0001 ! ! D41 D(6,2,9,4) 141.3451 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 114.1758 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.3859 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -119.2409 -DE/DX = 0.0001 ! ! D45 D(13,2,9,11) -146.4102 -DE/DX = 0.0001 ! ! D46 D(16,2,9,3) 156.555 -DE/DX = -0.0001 ! ! D47 D(16,2,9,4) -145.3 -DE/DX = 0.0001 ! ! D48 D(16,2,9,11) -172.4693 -DE/DX = 0.0001 ! ! D49 D(6,2,10,4) 139.0145 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -138.9939 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.9714 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 98.039 -DE/DX = -0.0001 ! ! D53 D(12,2,10,8) -179.9694 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.9959 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 180.0168 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.9916 -DE/DX = 0.0001 ! ! D57 D(16,2,10,14) -139.0263 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -54.2318 -DE/DX = 0.0004 ! ! D59 D(1,2,13,7) 153.7046 -DE/DX = 0.0001 ! ! D60 D(1,2,13,8) 95.5442 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 122.6563 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -83.1708 -DE/DX = 0.0001 ! ! D63 D(6,2,13,8) -141.3313 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -114.2192 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.4396 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 119.2791 -DE/DX = -0.0001 ! ! D67 D(9,2,13,15) 146.3912 -DE/DX = -0.0001 ! ! D68 D(12,2,13,7) -156.4962 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 145.3434 -DE/DX = -0.0001 ! ! D70 D(12,2,13,15) 172.4555 -DE/DX = -0.0001 ! ! D71 D(1,4,9,10) -115.6766 -DE/DX = -0.0001 ! ! D72 D(7,5,10,1) 146.4036 -DE/DX = -0.0001 ! ! D73 D(7,5,10,4) 172.4666 -DE/DX = -0.0001 ! ! D74 D(7,5,10,9) 122.6626 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -114.2397 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.4405 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -156.4965 -DE/DX = 0.0001 ! ! D78 D(15,5,10,9) 153.6995 -DE/DX = 0.0001 ! ! D79 D(15,5,10,14) -83.2028 -DE/DX = 0.0001 ! ! D80 D(16,5,10,1) 119.2922 -DE/DX = -0.0001 ! ! D81 D(16,5,10,4) 145.3552 -DE/DX = -0.0001 ! ! D82 D(16,5,10,9) 95.5511 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.3512 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -115.6348 -DE/DX = -0.0001 ! ! D85 D(5,8,10,13) -54.2812 -DE/DX = 0.0004 ! ! D86 D(3,9,10,5) 22.7683 -DE/DX = 0.0002 ! ! D87 D(3,9,10,8) 3.1839 -DE/DX = 0.0001 ! ! D88 D(3,9,10,13) 71.1302 -DE/DX = -0.0003 ! ! D89 D(3,9,10,14) -93.1713 -DE/DX = 0.0001 ! ! D90 D(11,9,10,5) 130.3795 -DE/DX = 0.0006 ! ! D91 D(11,9,10,8) 110.7952 -DE/DX = 0.0005 ! ! D92 D(11,9,10,13) 178.7414 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 14.44 -DE/DX = 0.0005 ! ! D94 D(12,9,10,5) -76.3391 -DE/DX = -0.0004 ! ! D95 D(12,9,10,8) -95.9235 -DE/DX = -0.0005 ! ! D96 D(12,9,10,13) -27.9772 -DE/DX = -0.0009 ! ! D97 D(12,9,10,14) 167.7213 -DE/DX = -0.0005 ! ! D98 D(1,10,13,7) -22.7052 -DE/DX = -0.0002 ! ! D99 D(1,10,13,15) -130.3515 -DE/DX = -0.0006 ! ! D100 D(1,10,13,16) 76.4174 -DE/DX = 0.0004 ! ! D101 D(4,10,13,7) -3.11 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -110.7563 -DE/DX = -0.0004 ! ! D103 D(4,10,13,16) 96.0126 -DE/DX = 0.0005 ! ! D104 D(9,10,13,7) -71.0802 -DE/DX = 0.0004 ! ! D105 D(9,10,13,15) -178.7266 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 28.0423 -DE/DX = 0.0009 ! ! D107 D(14,10,13,7) 93.2186 -DE/DX = -0.0001 ! ! D108 D(14,10,13,15) -14.4277 -DE/DX = -0.0005 ! ! D109 D(14,10,13,16) -167.6588 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP68|Freq|RHF|3-21G|C6H10|WX610|30-Oct-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair TS Guess Optimisation C||0,1|C,2.0888027821,2.5971898305,0.6410601082|C,2.8576 572576,2.0121982541,-0.3462181004|H,2.0030934924,2.1288729957,1.604060 8666|H,1.936523141,3.6592432372,0.6382548729|C,2.9753393129,2.56611143 79,-1.6061070566|H,3.1620040763,0.9889000774,-0.2121235328|H,3.5653006 027,2.0739379348,-2.3569164802|H,2.8716301865,3.6263326933,-1.73375364 5|C,0.0820588735,2.155042343,-0.1447292326|C,0.1997978029,2.7095513904 ,-1.4043661116|H,-0.5079770246,2.6468154132,0.6062834171|H,0.185786751 7,1.0947530929,-0.0176465764|C,0.9684204566,2.1248807286,-2.3919684707 |H,-0.1040649019,3.7330860917,-1.5377816076|H,1.0544520196,2.593870790 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:55:16 2012.