Entering Link 1 = C:\G09W\l1.exe PID= 5024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2011 ****************************************** %chk=H:\3rdyearlab3\chairfrozenopt2.chk --------------------------------------------- # opt=modredundant 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 frozen coordinate 2 ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.0702 1.20814 0.2539 H 0.89563 1.27507 1.31043 H 1.35793 2.12933 -0.21796 C 1.44029 0.00018 -0.30481 H 1.80364 0.00027 -1.3176 C 1.07055 -1.20789 0.25351 H 1.35727 -2.12883 -0.21945 H 0.89642 -1.27561 1.31004 C -1.07041 1.20786 -0.25382 H -0.89534 1.2747 -1.31033 H -1.35884 2.12912 0.2175 C -1.44054 -0.00012 0.30478 H -1.80399 -0.00001 1.31752 C -1.07025 -1.20809 -0.25338 H -1.35802 -2.12927 0.21843 H -0.89382 -1.27523 -1.30956 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3814 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5129 estimate D2E/DX2 ! ! R6 R(1,11) 2.598 estimate D2E/DX2 ! ! R7 R(1,12) 2.7868 estimate D2E/DX2 ! ! R8 R(2,9) 2.5133 estimate D2E/DX2 ! ! R9 R(2,12) 2.8452 estimate D2E/DX2 ! ! R10 R(3,9) 2.5975 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3813 estimate D2E/DX2 ! ! R13 R(4,9) 2.7865 estimate D2E/DX2 ! ! R14 R(4,10) 2.8444 estimate D2E/DX2 ! ! R15 R(4,14) 2.7866 estimate D2E/DX2 ! ! R16 R(4,16) 2.8433 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,12) 2.7869 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5977 estimate D2E/DX2 ! ! R22 R(6,16) 2.5113 estimate D2E/DX2 ! ! R23 R(7,14) 2.5965 estimate D2E/DX2 ! ! R24 R(8,12) 2.8458 estimate D2E/DX2 ! ! R25 R(8,14) 2.5133 estimate D2E/DX2 ! ! R26 R(9,10) 1.073 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3812 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9987 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7624 estimate D2E/DX2 ! ! A3 A(2,1,10) 118.9496 estimate D2E/DX2 ! ! A4 A(2,1,11) 80.7675 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.0294 estimate D2E/DX2 ! ! A6 A(3,1,10) 85.0298 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.576 estimate D2E/DX2 ! ! A8 A(3,1,12) 128.3972 estimate D2E/DX2 ! ! A9 A(4,1,11) 123.6966 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5088 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4599 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0116 estimate D2E/DX2 ! ! A13 A(11,1,12) 46.4975 estimate D2E/DX2 ! ! A14 A(1,4,5) 118.1051 estimate D2E/DX2 ! ! A15 A(1,4,6) 121.9785 estimate D2E/DX2 ! ! A16 A(1,4,14) 97.4884 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.3753 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.0951 estimate D2E/DX2 ! ! A19 A(5,4,9) 108.7507 estimate D2E/DX2 ! ! A20 A(5,4,10) 86.8191 estimate D2E/DX2 ! ! A21 A(5,4,14) 108.762 estimate D2E/DX2 ! ! A22 A(5,4,16) 86.8263 estimate D2E/DX2 ! ! A23 A(6,4,9) 97.4971 estimate D2E/DX2 ! ! A24 A(6,4,10) 108.3601 estimate D2E/DX2 ! ! A25 A(9,4,14) 51.3794 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.399 estimate D2E/DX2 ! ! A27 A(10,4,14) 57.3868 estimate D2E/DX2 ! ! A28 A(10,4,16) 53.2726 estimate D2E/DX2 ! ! A29 A(4,6,7) 120.0255 estimate D2E/DX2 ! ! A30 A(4,6,8) 119.7807 estimate D2E/DX2 ! ! A31 A(4,6,12) 82.5069 estimate D2E/DX2 ! ! A32 A(4,6,15) 123.7116 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0085 estimate D2E/DX2 ! ! A34 A(7,6,12) 128.3234 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.5317 estimate D2E/DX2 ! ! A36 A(7,6,16) 84.937 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.7458 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.9647 estimate D2E/DX2 ! ! A39 A(12,6,15) 46.4965 estimate D2E/DX2 ! ! A40 A(12,6,16) 47.0208 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4784 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4636 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0122 estimate D2E/DX2 ! ! A44 A(2,9,10) 118.9155 estimate D2E/DX2 ! ! A45 A(2,9,11) 85.0682 estimate D2E/DX2 ! ! A46 A(3,9,4) 46.5025 estimate D2E/DX2 ! ! A47 A(3,9,10) 80.7327 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.6018 estimate D2E/DX2 ! ! A49 A(3,9,12) 123.7184 estimate D2E/DX2 ! ! A50 A(4,9,11) 128.4341 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.5199 estimate D2E/DX2 ! ! A52 A(10,9,11) 114.9853 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.7588 estimate D2E/DX2 ! ! A54 A(11,9,12) 120.037 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.3756 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3798 estimate D2E/DX2 ! ! A57 A(1,12,13) 108.7514 estimate D2E/DX2 ! ! A58 A(1,12,14) 97.4851 estimate D2E/DX2 ! ! A59 A(2,12,6) 57.3782 estimate D2E/DX2 ! ! A60 A(2,12,8) 53.2556 estimate D2E/DX2 ! ! A61 A(2,12,13) 86.8256 estimate D2E/DX2 ! ! A62 A(2,12,14) 108.3414 estimate D2E/DX2 ! ! A63 A(6,12,9) 97.4762 estimate D2E/DX2 ! ! A64 A(6,12,13) 108.7668 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3456 estimate D2E/DX2 ! ! A66 A(8,12,13) 86.8447 estimate D2E/DX2 ! ! A67 A(9,12,13) 118.1003 estimate D2E/DX2 ! ! A68 A(9,12,14) 121.9734 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.0992 estimate D2E/DX2 ! ! A70 A(4,14,7) 46.505 estimate D2E/DX2 ! ! A71 A(4,14,8) 47.0118 estimate D2E/DX2 ! ! A72 A(4,14,12) 82.5177 estimate D2E/DX2 ! ! A73 A(4,14,15) 128.408 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4755 estimate D2E/DX2 ! ! A75 A(7,14,12) 123.7438 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.5959 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.6152 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.03 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.8164 estimate D2E/DX2 ! ! A80 A(12,14,15) 120.0424 estimate D2E/DX2 ! ! A81 A(12,14,16) 119.776 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0079 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.6267 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.0407 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 76.3988 estimate D2E/DX2 ! ! D4 D(2,1,4,16) 95.985 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -14.3957 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -178.7283 estimate D2E/DX2 ! ! D7 D(3,1,4,14) -130.3702 estimate D2E/DX2 ! ! D8 D(3,1,4,16) -110.7841 estimate D2E/DX2 ! ! D9 D(11,1,4,5) 93.2144 estimate D2E/DX2 ! ! D10 D(11,1,4,6) -71.1182 estimate D2E/DX2 ! ! D11 D(11,1,4,14) -22.7601 estimate D2E/DX2 ! ! D12 D(11,1,4,16) -3.174 estimate D2E/DX2 ! ! D13 D(12,1,4,5) 115.9633 estimate D2E/DX2 ! ! D14 D(12,1,4,6) -48.3693 estimate D2E/DX2 ! ! D15 D(12,1,4,14) -0.0112 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.5749 estimate D2E/DX2 ! ! D17 D(3,1,12,6) 146.3889 estimate D2E/DX2 ! ! D18 D(3,1,12,8) 172.4429 estimate D2E/DX2 ! ! D19 D(3,1,12,13) -114.193 estimate D2E/DX2 ! ! D20 D(3,1,12,14) 122.6948 estimate D2E/DX2 ! ! D21 D(4,1,12,6) 23.7167 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 49.7707 estimate D2E/DX2 ! ! D23 D(4,1,12,13) 123.1348 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 0.0226 estimate D2E/DX2 ! ! D25 D(10,1,12,6) 119.2434 estimate D2E/DX2 ! ! D26 D(10,1,12,8) 145.2974 estimate D2E/DX2 ! ! D27 D(10,1,12,13) -141.3385 estimate D2E/DX2 ! ! D28 D(10,1,12,14) 95.5494 estimate D2E/DX2 ! ! D29 D(11,1,12,6) 177.3863 estimate D2E/DX2 ! ! D30 D(11,1,12,8) -156.5596 estimate D2E/DX2 ! ! D31 D(11,1,12,13) -83.1956 estimate D2E/DX2 ! ! D32 D(11,1,12,14) 153.6923 estimate D2E/DX2 ! ! D33 D(1,2,9,12) 115.6626 estimate D2E/DX2 ! ! D34 D(1,4,6,7) 178.6352 estimate D2E/DX2 ! ! D35 D(1,4,6,8) -28.0725 estimate D2E/DX2 ! ! D36 D(1,4,6,12) 48.3671 estimate D2E/DX2 ! ! D37 D(1,4,6,15) 71.0808 estimate D2E/DX2 ! ! D38 D(5,4,6,7) 14.3011 estimate D2E/DX2 ! ! D39 D(5,4,6,8) 167.5934 estimate D2E/DX2 ! ! D40 D(5,4,6,12) -115.967 estimate D2E/DX2 ! ! D41 D(5,4,6,15) -93.2534 estimate D2E/DX2 ! ! D42 D(9,4,6,7) 130.2637 estimate D2E/DX2 ! ! D43 D(9,4,6,8) -76.444 estimate D2E/DX2 ! ! D44 D(9,4,6,12) -0.0044 estimate D2E/DX2 ! ! D45 D(9,4,6,15) 22.7092 estimate D2E/DX2 ! ! D46 D(10,4,6,7) 110.6681 estimate D2E/DX2 ! ! D47 D(10,4,6,8) -96.0395 estimate D2E/DX2 ! ! D48 D(10,4,6,12) -19.5999 estimate D2E/DX2 ! ! D49 D(10,4,6,15) 3.1137 estimate D2E/DX2 ! ! D50 D(5,4,9,2) -141.3346 estimate D2E/DX2 ! ! D51 D(5,4,9,3) -83.1891 estimate D2E/DX2 ! ! D52 D(5,4,9,11) -114.1733 estimate D2E/DX2 ! ! D53 D(5,4,9,12) 123.122 estimate D2E/DX2 ! ! D54 D(6,4,9,2) 95.5523 estimate D2E/DX2 ! ! D55 D(6,4,9,3) 153.6977 estimate D2E/DX2 ! ! D56 D(6,4,9,11) 122.7135 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 0.0088 estimate D2E/DX2 ! ! D58 D(14,4,9,2) 119.2523 estimate D2E/DX2 ! ! D59 D(14,4,9,3) 177.3977 estimate D2E/DX2 ! ! D60 D(14,4,9,11) 146.4135 estimate D2E/DX2 ! ! D61 D(14,4,9,12) 23.7088 estimate D2E/DX2 ! ! D62 D(16,4,9,2) 145.3145 estimate D2E/DX2 ! ! D63 D(16,4,9,3) -156.54 estimate D2E/DX2 ! ! D64 D(16,4,9,11) 172.4757 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.771 estimate D2E/DX2 ! ! D66 D(9,4,10,1) 54.2323 estimate D2E/DX2 ! ! D67 D(1,4,14,7) -153.7322 estimate D2E/DX2 ! ! D68 D(1,4,14,8) -95.5702 estimate D2E/DX2 ! ! D69 D(1,4,14,12) 0.0226 estimate D2E/DX2 ! ! D70 D(1,4,14,15) -122.6782 estimate D2E/DX2 ! ! D71 D(5,4,14,7) 83.1435 estimate D2E/DX2 ! ! D72 D(5,4,14,8) 141.3054 estimate D2E/DX2 ! ! D73 D(5,4,14,12) -123.1017 estimate D2E/DX2 ! ! D74 D(5,4,14,15) 114.1975 estimate D2E/DX2 ! ! D75 D(9,4,14,7) -177.4666 estimate D2E/DX2 ! ! D76 D(9,4,14,8) -119.3046 estimate D2E/DX2 ! ! D77 D(9,4,14,12) -23.7117 estimate D2E/DX2 ! ! D78 D(9,4,14,15) -146.4125 estimate D2E/DX2 ! ! D79 D(10,4,14,7) 156.4696 estimate D2E/DX2 ! ! D80 D(10,4,14,8) -145.3684 estimate D2E/DX2 ! ! D81 D(10,4,14,12) -49.7755 estimate D2E/DX2 ! ! D82 D(10,4,14,15) -172.4763 estimate D2E/DX2 ! ! D83 D(4,6,12,1) -23.7195 estimate D2E/DX2 ! ! D84 D(4,6,12,2) -49.7797 estimate D2E/DX2 ! ! D85 D(4,6,12,9) 0.0088 estimate D2E/DX2 ! ! D86 D(4,6,12,13) -123.1059 estimate D2E/DX2 ! ! D87 D(7,6,12,1) -146.359 estimate D2E/DX2 ! ! D88 D(7,6,12,2) -172.4192 estimate D2E/DX2 ! ! D89 D(7,6,12,9) -122.6307 estimate D2E/DX2 ! ! D90 D(7,6,12,13) 114.2546 estimate D2E/DX2 ! ! D91 D(15,6,12,1) -177.4353 estimate D2E/DX2 ! ! D92 D(15,6,12,2) 156.5046 estimate D2E/DX2 ! ! D93 D(15,6,12,9) -153.7069 estimate D2E/DX2 ! ! D94 D(15,6,12,13) 83.1783 estimate D2E/DX2 ! ! D95 D(16,6,12,1) -119.2696 estimate D2E/DX2 ! ! D96 D(16,6,12,2) -145.3298 estimate D2E/DX2 ! ! D97 D(16,6,12,9) -95.5412 estimate D2E/DX2 ! ! D98 D(16,6,12,13) 141.344 estimate D2E/DX2 ! ! D99 D(14,6,16,4) 115.634 estimate D2E/DX2 ! ! D100 D(6,8,12,14) 54.2682 estimate D2E/DX2 ! ! D101 D(3,9,12,6) -22.745 estimate D2E/DX2 ! ! D102 D(3,9,12,8) -3.1662 estimate D2E/DX2 ! ! D103 D(3,9,12,13) 93.2253 estimate D2E/DX2 ! ! D104 D(3,9,12,14) -71.0837 estimate D2E/DX2 ! ! D105 D(4,9,12,6) -0.0044 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 19.5744 estimate D2E/DX2 ! ! D107 D(4,9,12,13) 115.9659 estimate D2E/DX2 ! ! D108 D(4,9,12,14) -48.3431 estimate D2E/DX2 ! ! D109 D(10,9,12,6) 76.378 estimate D2E/DX2 ! ! D110 D(10,9,12,8) 95.9568 estimate D2E/DX2 ! ! D111 D(10,9,12,13) -167.6517 estimate D2E/DX2 ! ! D112 D(10,9,12,14) 28.0393 estimate D2E/DX2 ! ! D113 D(11,9,12,6) -130.4171 estimate D2E/DX2 ! ! D114 D(11,9,12,8) -110.8383 estimate D2E/DX2 ! ! D115 D(11,9,12,13) -14.4468 estimate D2E/DX2 ! ! D116 D(11,9,12,14) -178.7559 estimate D2E/DX2 ! ! D117 D(1,12,14,4) -0.0112 estimate D2E/DX2 ! ! D118 D(1,12,14,7) 22.6816 estimate D2E/DX2 ! ! D119 D(1,12,14,15) 130.3706 estimate D2E/DX2 ! ! D120 D(1,12,14,16) -76.3094 estimate D2E/DX2 ! ! D121 D(2,12,14,4) -19.6027 estimate D2E/DX2 ! ! D122 D(2,12,14,7) 3.0901 estimate D2E/DX2 ! ! D123 D(2,12,14,15) 110.7791 estimate D2E/DX2 ! ! D124 D(2,12,14,16) -95.9009 estimate D2E/DX2 ! ! D125 D(9,12,14,4) 48.3408 estimate D2E/DX2 ! ! D126 D(9,12,14,7) 71.0336 estimate D2E/DX2 ! ! D127 D(9,12,14,15) 178.7227 estimate D2E/DX2 ! ! D128 D(9,12,14,16) -27.9574 estimate D2E/DX2 ! ! D129 D(13,12,14,4) -115.9684 estimate D2E/DX2 ! ! D130 D(13,12,14,7) -93.2756 estimate D2E/DX2 ! ! D131 D(13,12,14,15) 14.4135 estimate D2E/DX2 ! ! D132 D(13,12,14,16) 167.7334 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 1.070204 1.208136 0.253896 2 1 0 0.895631 1.275071 1.310431 3 1 0 1.357926 2.129332 -0.217957 4 6 0 1.440291 0.000180 -0.304814 5 1 0 1.803643 0.000268 -1.317600 6 6 0 1.070552 -1.207891 0.253510 7 1 0 1.357266 -2.128833 -0.219455 8 1 0 0.896424 -1.275605 1.310040 9 6 0 -1.070412 1.207863 -0.253824 10 1 0 -0.895335 1.274702 -1.310325 11 1 0 -1.358844 2.129117 0.217500 12 6 0 -1.440535 -0.000123 0.304779 13 1 0 -1.803990 -0.000005 1.317524 14 6 0 -1.070247 -1.208089 -0.253385 15 1 0 -1.358016 -2.129271 0.218434 16 1 0 -0.893822 -1.275233 -1.309560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072950 0.000000 3 H 1.074259 1.810924 0.000000 4 C 1.381405 2.128620 2.132514 0.000000 5 H 2.113404 3.058784 2.437374 1.075992 0.000000 6 C 2.416026 2.704215 3.382590 1.381255 2.113162 7 H 3.382577 3.760349 4.258165 2.132340 2.436852 8 H 2.704553 2.550677 3.760499 2.128655 3.058658 9 C 2.200004 2.513311 2.597540 2.786527 3.293948 10 H 2.512880 3.174260 2.645912 2.844400 2.984747 11 H 2.598038 2.646988 2.751447 3.555326 4.109726 12 C 2.786806 2.845194 3.555167 2.944616 3.627231 13 H 3.294222 2.985602 4.109682 3.627305 4.467537 14 C 3.267569 3.532178 4.127427 2.786640 3.294226 15 H 4.127444 4.226219 5.069761 3.555119 4.109796 16 H 3.531135 4.070694 4.225285 2.843286 2.983837 6 7 8 9 10 6 C 0.000000 7 H 1.074260 0.000000 8 H 1.072922 1.811001 0.000000 9 C 3.267565 4.126541 3.532949 0.000000 10 H 3.531793 4.224720 4.071951 1.072993 0.000000 11 H 4.127817 5.069350 4.227530 1.074266 1.810832 12 C 2.786914 3.554422 2.845836 1.381397 2.128610 13 H 3.294557 4.109470 2.986544 2.113342 3.058778 14 C 2.199992 2.596486 2.513295 2.415952 2.704065 15 H 2.597713 2.750363 2.646289 3.382633 3.760081 16 H 2.511272 2.642793 3.172898 2.703984 2.549936 11 12 13 14 15 11 H 0.000000 12 C 2.132593 0.000000 13 H 2.437492 1.075989 0.000000 14 C 3.382596 1.381246 2.113196 0.000000 15 H 4.258388 2.132495 2.437348 1.074244 0.000000 16 H 3.760021 2.128589 3.058788 1.072913 1.810973 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 1.070204 1.208136 0.253896 2 1 0 0.895631 1.275071 1.310431 3 1 0 1.357926 2.129332 -0.217957 4 6 0 1.440291 0.000180 -0.304814 5 1 0 1.803643 0.000268 -1.317600 6 6 0 1.070552 -1.207891 0.253510 7 1 0 1.357266 -2.128833 -0.219455 8 1 0 0.896424 -1.275605 1.310040 9 6 0 -1.070412 1.207863 -0.253824 10 1 0 -0.895335 1.274702 -1.310325 11 1 0 -1.358844 2.129117 0.217500 12 6 0 -1.440535 -0.000123 0.304779 13 1 0 -1.803990 -0.000005 1.317524 14 6 0 -1.070247 -1.208089 -0.253385 15 1 0 -1.358016 -2.129271 0.218434 16 1 0 -0.893822 -1.275233 -1.309560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616910 3.6637830 2.3300193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7185073692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687201. SCF Done: E(RHF) = -231.615185089 A.U. after 11 cycles Convg = 0.5732D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16963 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49623 Alpha occ. eigenvalues -- -0.47967 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32984 0.37699 0.38177 Alpha virt. eigenvalues -- 0.38741 0.38749 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58235 0.58631 0.87531 0.88085 0.88580 Alpha virt. eigenvalues -- 0.93210 0.98206 0.99649 1.06221 1.07155 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11642 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30330 1.31628 1.33879 Alpha virt. eigenvalues -- 1.34738 1.38112 1.40391 1.41090 1.43295 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60785 1.64799 1.65628 Alpha virt. eigenvalues -- 1.75801 1.86356 1.97253 2.23372 2.26210 Alpha virt. eigenvalues -- 2.66229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303950 0.397084 0.389690 0.441176 -0.040885 -0.106014 2 H 0.397084 0.469733 -0.023620 -0.051666 0.002195 0.000592 3 H 0.389690 -0.023620 0.470979 -0.046107 -0.002139 0.003065 4 C 0.441176 -0.051666 -0.046107 5.272869 0.405901 0.441396 5 H -0.040885 0.002195 -0.002139 0.405901 0.464210 -0.040918 6 C -0.106014 0.000592 0.003065 0.441396 -0.040918 5.304286 7 H 0.003066 -0.000016 -0.000058 -0.046142 -0.002141 0.389703 8 H 0.000586 0.001811 -0.000016 -0.051636 0.002195 0.397106 9 C 0.096612 -0.011839 -0.006593 -0.036318 0.000129 -0.016866 10 H -0.011854 0.000522 -0.000244 -0.003744 0.000265 0.000322 11 H -0.006568 -0.000244 -0.000046 0.000512 -0.000007 0.000124 12 C -0.036269 -0.003738 0.000512 -0.038459 0.000025 -0.036251 13 H 0.000134 0.000265 -0.000007 0.000026 0.000003 0.000131 14 C -0.016852 0.000322 0.000124 -0.036310 0.000134 0.096204 15 H 0.000123 -0.000005 0.000000 0.000512 -0.000007 -0.006561 16 H 0.000324 0.000002 -0.000005 -0.003754 0.000266 -0.011903 7 8 9 10 11 12 1 C 0.003066 0.000586 0.096612 -0.011854 -0.006568 -0.036269 2 H -0.000016 0.001811 -0.011839 0.000522 -0.000244 -0.003738 3 H -0.000058 -0.000016 -0.006593 -0.000244 -0.000046 0.000512 4 C -0.046142 -0.051636 -0.036318 -0.003744 0.000512 -0.038459 5 H -0.002141 0.002195 0.000129 0.000265 -0.000007 0.000025 6 C 0.389703 0.397106 -0.016866 0.000322 0.000124 -0.036251 7 H 0.470991 -0.023611 0.000124 -0.000005 0.000000 0.000514 8 H -0.023611 0.469634 0.000320 0.000002 -0.000005 -0.003739 9 C 0.000124 0.000320 5.304019 0.397089 0.389700 0.441193 10 H -0.000005 0.000002 0.397089 0.469804 -0.023639 -0.051674 11 H 0.000000 -0.000005 0.389700 -0.023639 0.470976 -0.046095 12 C 0.000514 -0.003739 0.441193 -0.051674 -0.046095 5.272644 13 H -0.000007 0.000265 -0.040889 0.002195 -0.002141 0.405884 14 C -0.006600 -0.011820 -0.105996 0.000583 0.003065 0.441403 15 H -0.000048 -0.000246 0.003063 -0.000016 -0.000058 -0.046102 16 H -0.000248 0.000524 0.000592 0.001813 -0.000016 -0.051656 13 14 15 16 1 C 0.000134 -0.016852 0.000123 0.000324 2 H 0.000265 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036310 0.000512 -0.003754 5 H 0.000003 0.000134 -0.000007 0.000266 6 C 0.000131 0.096204 -0.006561 -0.011903 7 H -0.000007 -0.006600 -0.000048 -0.000248 8 H 0.000265 -0.011820 -0.000246 0.000524 9 C -0.040889 -0.105996 0.003063 0.000592 10 H 0.002195 0.000583 -0.000016 0.001813 11 H -0.002141 0.003065 -0.000058 -0.000016 12 C 0.405884 0.441403 -0.046102 -0.051656 13 H 0.464219 -0.040912 -0.002137 0.002195 14 C -0.040912 5.304220 0.389721 0.397118 15 H -0.002137 0.389721 0.470891 -0.023610 16 H 0.002195 0.397118 -0.023610 0.469675 Mulliken atomic charges: 1 1 C -0.414304 2 H 0.218602 3 H 0.214467 4 C -0.248258 5 H 0.210775 6 C -0.414415 7 H 0.214479 8 H 0.218631 9 C -0.414340 10 H 0.218580 11 H 0.214443 12 C -0.248194 13 H 0.210777 14 C -0.414405 15 H 0.214480 16 H 0.218684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018765 4 C -0.037483 6 C 0.018694 9 C 0.018683 12 C -0.037417 14 C 0.018758 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0004 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6215 ZZ= -36.6088 XY= -0.0002 XZ= -1.9061 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2405 YY= 3.1139 ZZ= 2.1266 XY= -0.0002 XZ= -1.9061 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= -0.0035 ZZZ= 0.0038 XYY= -0.0055 XXY= 0.0128 XXZ= 0.0076 XZZ= 0.0084 YZZ= -0.0031 YYZ= -0.0030 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9174 YYYY= -307.7720 ZZZZ= -87.0873 XXXY= 0.0021 XXXZ= -13.5749 YYYX= 0.0081 YYYZ= 0.0013 ZZZX= -2.5944 ZZZY= -0.0020 XXYY= -116.4216 XXZZ= -78.7498 YYZZ= -68.7591 XXYZ= -0.0054 YYXZ= -4.1309 ZZXY= -0.0067 N-N= 2.277185073692D+02 E-N=-9.937095365207D+02 KE= 2.311154895219D+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 -0.010999889 -0.000031940 -0.002620117 2 1 -0.000040833 0.000000419 -0.000032199 3 1 0.000002046 0.000000428 0.000006433 4 6 0.000005836 0.000001088 0.000024615 5 1 -0.000041988 0.000018708 -0.000013944 6 6 -0.010922268 -0.000007215 -0.002607000 7 1 0.000057797 -0.000002902 0.000046675 8 1 -0.000055032 0.000005954 -0.000022772 9 6 0.011008015 -0.000001056 0.002547650 10 1 0.000012938 -0.000008869 0.000060837 11 1 0.000027060 -0.000010380 0.000025644 12 6 0.000048025 0.000000984 0.000012003 13 1 -0.000021306 0.000001851 -0.000006963 14 6 0.010992742 0.000038562 0.002576182 15 1 0.000007414 -0.000004426 0.000002329 16 1 -0.000080556 -0.000001207 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008015 RMS 0.003256824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002328463 RMS 0.000461138 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069931 1.208181 0.253869 2 1 0 0.895504 1.275140 1.310507 3 1 0 1.357806 2.129468 -0.218026 4 6 0 1.440226 0.000142 -0.304843 5 1 0 1.803583 0.000236 -1.317627 6 6 0 1.070550 -1.207953 0.253513 7 1 0 1.357284 -2.128892 -0.219442 8 1 0 0.896433 -1.275663 1.310058 9 6 0 -1.070139 1.207901 -0.253800 10 1 0 -0.895202 1.274785 -1.310402 11 1 0 -1.358725 2.129247 0.217567 12 6 0 -1.440471 -0.000162 0.304807 13 1 0 -1.803932 -0.000038 1.317550 14 6 0 -1.070247 -1.208153 -0.253386 15 1 0 -1.358034 -2.129331 0.218424 16 1 0 -0.893832 -1.275290 -1.309577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073029 0.000000 3 H 1.074395 1.811080 0.000000 4 C 1.381534 2.128778 2.132688 0.000000 5 H 2.113522 3.058933 2.437512 1.075992 0.000000 6 C 2.416134 2.704372 3.382786 1.381273 2.113181 7 H 3.382699 3.760508 4.258360 2.132360 2.436879 8 H 2.704647 2.550803 3.760694 2.128683 3.058687 9 C 2.199461 2.513032 2.597206 2.786255 3.293699 10 H 2.512594 3.174238 2.645715 2.844308 2.984622 11 H 2.597701 2.646803 2.751232 3.555295 4.109707 12 C 2.786540 2.845102 3.555141 2.944501 3.627144 13 H 3.293979 2.985478 4.109668 3.627219 4.467473 14 C 3.267467 3.532234 4.127517 2.786592 3.294193 15 H 4.127379 4.226287 5.069876 3.555098 4.109785 16 H 3.531056 4.070781 4.225368 2.843246 2.983803 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.072935 1.811010 0.000000 9 C 3.267455 4.126469 3.532867 0.000000 10 H 3.531855 4.224797 4.072045 1.073072 0.000000 11 H 4.127901 5.069460 4.227610 1.074405 1.810979 12 C 2.786865 3.554400 2.845796 1.381522 2.128781 13 H 3.294522 4.109458 2.986510 2.113459 3.058937 14 C 2.199990 2.596501 2.513314 2.416054 2.704238 15 H 2.597728 2.750396 2.646325 3.382750 3.760257 16 H 2.511291 2.642830 3.172938 2.704068 2.550076 11 12 13 14 15 11 H 0.000000 12 C 2.132762 0.000000 13 H 2.437627 1.075989 0.000000 14 C 3.382788 1.381263 2.113215 0.000000 15 H 4.258579 2.132515 2.437374 1.074243 0.000000 16 H 3.760208 2.128615 3.058814 1.072925 1.810982 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 1.069942 1.208185 0.253869 2 1 0 0.895516 1.275145 1.310507 3 1 0 1.357825 2.129469 -0.218026 4 6 0 1.440226 0.000142 -0.304842 5 1 0 1.803583 0.000233 -1.317627 6 6 0 1.070540 -1.207949 0.253513 7 1 0 1.357265 -2.128891 -0.219442 8 1 0 0.896422 -1.275658 1.310058 9 6 0 -1.070128 1.207923 -0.253800 10 1 0 -0.895191 1.274806 -1.310401 11 1 0 -1.358706 2.129272 0.217567 12 6 0 -1.440471 -0.000136 0.304807 13 1 0 -1.803931 -0.000009 1.317550 14 6 0 -1.070257 -1.208130 -0.253386 15 1 0 -1.358053 -2.129306 0.218424 16 1 0 -0.893843 -1.275269 -1.309576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613083 3.6642920 2.3301443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7176766683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196703 A.U. after 8 cycles Convg = 0.4281D-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 -0.011019518 0.000008829 -0.002641369 2 1 -0.000021595 -0.000004191 -0.000088057 3 1 -0.000022644 -0.000084963 0.000052935 4 6 -0.000013139 -0.000029687 0.000077251 5 1 -0.000043730 0.000022052 -0.000012217 6 6 -0.010841044 0.000067754 -0.002614830 7 1 0.000054483 -0.000002902 0.000042536 8 1 -0.000063314 0.000007204 -0.000035572 9 6 0.011027303 0.000048405 0.002571132 10 1 -0.000006788 -0.000016434 0.000115901 11 1 0.000052299 -0.000097459 -0.000020970 12 6 0.000067114 -0.000032569 -0.000041512 13 1 -0.000019594 0.000005729 -0.000008903 14 6 0.010911603 0.000113432 0.002584229 15 1 0.000010737 -0.000004787 0.000006438 16 1 -0.000072174 -0.000000414 0.000013010 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027303 RMS 0.003249435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002316993 RMS 0.000457991 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070203 1.208200 0.253898 2 1 0 0.895641 1.275128 1.310447 3 1 0 1.357944 2.129392 -0.217947 4 6 0 1.440227 0.000219 -0.304843 5 1 0 1.803584 0.000301 -1.317627 6 6 0 1.070279 -1.207929 0.253486 7 1 0 1.357147 -2.128963 -0.219522 8 1 0 0.896290 -1.275689 1.310116 9 6 0 -1.070410 1.207925 -0.253827 10 1 0 -0.895345 1.274759 -1.310344 11 1 0 -1.358862 2.129176 0.217487 12 6 0 -1.440470 -0.000085 0.304807 13 1 0 -1.803930 0.000027 1.317550 14 6 0 -1.069975 -1.208134 -0.253358 15 1 0 -1.357895 -2.129407 0.218503 16 1 0 -0.893695 -1.275302 -1.309636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072962 0.000000 3 H 1.074257 1.810933 0.000000 4 C 1.381422 2.128645 2.132534 0.000000 5 H 2.113423 3.058810 2.437400 1.075992 0.000000 6 C 2.416128 2.704300 3.382708 1.381381 2.113280 7 H 3.382768 3.760536 4.258356 2.132510 2.436987 8 H 2.704726 2.550818 3.760676 2.128826 3.058817 9 C 2.200002 2.513330 2.597556 2.786478 3.293914 10 H 2.512899 3.174300 2.645948 2.844360 2.984713 11 H 2.598053 2.647025 2.751479 3.555304 4.109713 12 C 2.786758 2.845153 3.555147 2.944501 3.627145 13 H 3.294188 2.985568 4.109671 3.627218 4.467473 14 C 3.267467 3.532099 4.127363 2.786374 3.293983 15 H 4.127533 4.226302 5.069876 3.555093 4.109781 16 H 3.531191 4.070781 4.225353 2.843195 2.983713 6 7 8 9 10 6 C 0.000000 7 H 1.074399 0.000000 8 H 1.073001 1.811148 0.000000 9 C 3.267455 4.126625 3.533011 0.000000 10 H 3.531710 4.224800 4.072045 1.073006 0.000000 11 H 4.127746 5.069460 4.227606 1.074265 1.810841 12 C 2.786643 3.554392 2.845744 1.381414 2.128639 13 H 3.294308 4.109452 2.986419 2.113361 3.058806 14 C 2.199449 2.596149 2.513008 2.416059 2.704159 15 H 2.597379 2.750149 2.646092 3.382828 3.760275 16 H 2.510992 2.642608 3.172877 2.704141 2.550062 11 12 13 14 15 11 H 0.000000 12 C 2.132613 0.000000 13 H 2.437519 1.075989 0.000000 14 C 3.382719 1.381375 2.113314 0.000000 15 H 4.258583 2.132669 2.437486 1.074381 0.000000 16 H 3.760180 2.128748 3.058938 1.072991 1.811129 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 -1.070214 -1.208177 0.253898 2 1 0 -0.895653 -1.275107 1.310447 3 1 0 -1.357963 -2.129367 -0.217947 4 6 0 -1.440227 -0.000193 -0.304843 5 1 0 -1.803584 -0.000272 -1.317627 6 6 0 -1.070268 1.207951 0.253486 7 1 0 -1.357128 2.128988 -0.219522 8 1 0 -0.896279 1.275710 1.310116 9 6 0 1.070400 -1.207922 -0.253828 10 1 0 0.895334 -1.274754 -1.310344 11 1 0 1.358843 -2.129175 0.217487 12 6 0 1.440470 0.000085 0.304807 13 1 0 1.803930 -0.000030 1.317550 14 6 0 1.069986 1.208138 -0.253358 15 1 0 1.357914 2.129408 0.218503 16 1 0 0.893706 1.275307 -1.309636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613082 3.6642920 2.3301443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7176771945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196617 A.U. after 12 cycles Convg = 0.5033D-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 -0.010918855 -0.000106759 -0.002628173 2 1 -0.000049226 -0.000000373 -0.000044566 3 1 -0.000001283 0.000000778 0.000002328 4 6 -0.000013216 0.000034389 0.000078153 5 1 -0.000043675 0.000014827 -0.000012001 6 6 -0.010941618 -0.000056322 -0.002630256 7 1 0.000032797 0.000083939 0.000093296 8 1 -0.000035314 0.000013560 -0.000078005 9 6 0.010926857 -0.000075948 0.002555431 10 1 0.000021189 -0.000010091 0.000073628 11 1 0.000030369 -0.000010379 0.000029788 12 6 0.000067089 0.000031446 -0.000040758 13 1 -0.000019558 -0.000001524 -0.000008697 14 6 0.011012155 -0.000001983 0.002597999 15 1 0.000032151 0.000081014 -0.000044200 16 1 -0.000099862 0.000003424 0.000056033 ------------------------------------------------------------------- Cartesian Forces: Max 0.011012155 RMS 0.003249380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002306509 RMS 0.000457982 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02327 0.00452 0.01791 0.01863 0.02070 Eigenvalues --- 0.02535 0.03354 0.03814 0.03854 0.03917 Eigenvalues --- 0.04144 0.04220 0.04425 0.04912 0.04929 Eigenvalues --- 0.05010 0.05097 0.05630 0.05876 0.06213 Eigenvalues --- 0.06551 0.06581 0.06711 0.09454 0.10020 Eigenvalues --- 0.10141 0.10421 0.12326 0.25409 0.25477 Eigenvalues --- 0.25752 0.26708 0.27794 0.28261 0.28826 Eigenvalues --- 0.28829 0.32188 0.32758 0.33112 0.33523 Eigenvalues --- 0.36483 0.36485 RFO step: Lambda=-2.32667019D-02 EMin=-2.32666691D-02 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.62D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.58D-05. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01480098 RMS(Int)= 0.00069143 Iteration 2 RMS(Cart)= 0.00041115 RMS(Int)= 0.00039720 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00039720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00038 0.00000 0.00258 0.00274 2.03032 R2 2.03005 0.00058 0.00000 0.00435 0.00421 2.03427 R3 2.61048 0.00060 0.00000 0.04749 0.04723 2.65770 R4 4.15740 -0.00233 0.00000 -0.18712 -0.18768 3.96972 R5 4.74866 -0.00116 0.00000 -0.09826 -0.09858 4.65007 R6 4.90958 -0.00139 0.00000 -0.14248 -0.14229 4.76729 R7 5.26630 -0.00135 0.00000 -0.07196 -0.07202 5.19428 R8 4.74947 -0.00113 0.00000 -0.09648 -0.09672 4.65275 R9 5.37664 -0.00058 0.00000 -0.00462 -0.00414 5.37250 R10 4.90864 -0.00137 0.00000 -0.14216 -0.14195 4.76669 R11 2.03333 0.00000 0.00000 0.00008 0.00008 2.03341 R12 2.61019 0.00060 0.00000 -0.04734 -0.04759 2.56260 R13 5.26577 -0.00138 0.00000 -0.07276 -0.07285 5.19293 R14 5.37514 -0.00058 0.00000 -0.00567 -0.00520 5.36993 R15 5.26599 -0.00134 0.00000 0.07196 0.07192 5.33790 R16 5.37303 -0.00055 0.00000 0.00462 0.00511 5.37814 R17 2.03006 0.00058 0.00000 -0.00443 -0.00453 2.02553 R18 2.02753 0.00038 0.00000 -0.00245 -0.00232 2.02521 R19 5.26650 -0.00136 0.00000 0.07269 0.07262 5.33912 R20 4.15738 -0.00231 0.00000 0.18698 0.18633 4.34371 R21 4.90897 -0.00136 0.00000 0.14215 0.14235 5.05132 R22 4.74562 -0.00109 0.00000 0.09632 0.09607 4.84169 R23 4.90665 -0.00135 0.00000 0.14233 0.14251 5.04916 R24 5.37785 -0.00058 0.00000 0.00563 0.00611 5.38396 R25 4.74944 -0.00115 0.00000 0.09827 0.09794 4.84738 R26 2.02766 0.00035 0.00000 0.00247 0.00262 2.03028 R27 2.03007 0.00059 0.00000 0.00445 0.00434 2.03441 R28 2.61046 0.00060 0.00000 0.04740 0.04712 2.65758 R29 2.03332 0.00000 0.00000 -0.00009 -0.00009 2.03323 R30 2.61018 0.00061 0.00000 -0.04742 -0.04765 2.56252 R31 2.03003 0.00058 0.00000 -0.00434 -0.00446 2.02557 R32 2.02751 0.00037 0.00000 -0.00255 -0.00241 2.02510 A1 2.00711 -0.00011 0.00000 -0.00955 -0.01132 1.99578 A2 2.09025 -0.00008 0.00000 -0.01088 -0.01240 2.07785 A3 2.07606 0.00062 0.00000 0.04881 0.04901 2.12507 A4 1.40966 0.00026 0.00000 0.02842 0.02835 1.43801 A5 2.09491 -0.00019 0.00000 -0.01789 -0.01873 2.07618 A6 1.48405 0.00009 0.00000 0.00612 0.00620 1.49025 A7 1.51104 0.00016 0.00000 0.01083 0.01090 1.52194 A8 2.24095 0.00052 0.00000 0.03031 0.03051 2.27146 A9 2.15891 0.00037 0.00000 0.04262 0.04274 2.20166 A10 1.44005 0.00000 0.00000 0.01931 0.01924 1.45929 A11 0.72361 0.00034 0.00000 0.01794 0.01791 0.74152 A12 0.82051 0.00040 0.00000 0.02176 0.02180 0.84231 A13 0.81154 0.00040 0.00000 0.02252 0.02260 0.83414 A14 2.06132 0.00002 0.00000 -0.00504 -0.00535 2.05597 A15 2.12893 -0.00014 0.00000 0.00017 0.00084 2.12977 A16 1.70149 0.00000 0.00000 -0.04107 -0.04118 1.66032 A17 1.89151 0.00001 0.00000 -0.04121 -0.04138 1.85012 A18 2.06115 0.00003 0.00000 0.00490 0.00458 2.06573 A19 1.89806 0.00005 0.00000 -0.00317 -0.00340 1.89466 A20 1.51528 -0.00008 0.00000 -0.00565 -0.00564 1.50963 A21 1.89826 0.00005 0.00000 0.00296 0.00271 1.90097 A22 1.51540 -0.00008 0.00000 0.00539 0.00540 1.52080 A23 1.70165 0.00000 0.00000 0.04136 0.04124 1.74289 A24 1.89124 0.00002 0.00000 0.04215 0.04202 1.93326 A25 0.89674 0.00043 0.00000 0.00002 -0.00023 0.89651 A26 1.00180 0.00041 0.00000 0.00393 0.00354 1.00534 A27 1.00159 0.00043 0.00000 -0.00321 -0.00355 0.99804 A28 0.92978 0.00033 0.00000 0.00074 0.00041 0.93019 A29 2.09484 -0.00020 0.00000 0.01804 0.01716 2.11200 A30 2.09057 -0.00002 0.00000 0.00898 0.00755 2.09812 A31 1.44002 0.00000 0.00000 -0.01958 -0.01967 1.42035 A32 2.15918 0.00038 0.00000 -0.04295 -0.04283 2.11634 A33 2.00728 -0.00016 0.00000 0.01087 0.00911 2.01639 A34 2.23967 0.00052 0.00000 -0.03020 -0.02996 2.20970 A35 1.51026 0.00016 0.00000 -0.01066 -0.01056 1.49971 A36 1.48243 0.00012 0.00000 -0.00657 -0.00642 1.47601 A37 1.40928 0.00023 0.00000 -0.02690 -0.02704 1.38224 A38 2.07633 0.00060 0.00000 -0.04760 -0.04746 2.02887 A39 0.81152 0.00041 0.00000 -0.02262 -0.02252 0.78900 A40 0.82067 0.00039 0.00000 -0.02129 -0.02129 0.79938 A41 0.72393 0.00035 0.00000 -0.01813 -0.01813 0.70580 A42 0.72368 0.00035 0.00000 0.01811 0.01808 0.74176 A43 0.82052 0.00039 0.00000 0.02130 0.02130 0.84181 A44 2.07547 0.00061 0.00000 0.04762 0.04772 2.12319 A45 1.48472 0.00009 0.00000 0.00660 0.00673 1.49145 A46 0.81162 0.00041 0.00000 0.02264 0.02273 0.83435 A47 1.40905 0.00024 0.00000 0.02696 0.02679 1.43584 A48 1.51149 0.00014 0.00000 0.01065 0.01072 1.52220 A49 2.15929 0.00038 0.00000 0.04299 0.04313 2.20242 A50 2.24160 0.00050 0.00000 0.03025 0.03044 2.27204 A51 1.44024 0.00001 0.00000 0.01961 0.01955 1.45980 A52 2.00687 -0.00015 0.00000 -0.01090 -0.01270 1.99417 A53 2.09019 -0.00002 0.00000 -0.00899 -0.01039 2.07980 A54 2.09504 -0.00020 0.00000 -0.01812 -0.01898 2.07606 A55 0.89667 0.00043 0.00000 0.00001 -0.00024 0.89643 A56 1.00147 0.00043 0.00000 0.00323 0.00288 1.00434 A57 1.89807 0.00006 0.00000 -0.00296 -0.00320 1.89487 A58 1.70144 0.00000 0.00000 0.04108 0.04097 1.74241 A59 1.00144 0.00041 0.00000 -0.00391 -0.00429 0.99715 A60 0.92948 0.00034 0.00000 -0.00073 -0.00106 0.92842 A61 1.51539 -0.00007 0.00000 -0.00537 -0.00535 1.51005 A62 1.89091 0.00001 0.00000 0.04121 0.04104 1.93196 A63 1.70128 -0.00001 0.00000 -0.04138 -0.04149 1.65979 A64 1.89834 0.00006 0.00000 0.00319 0.00294 1.90128 A65 1.89099 0.00002 0.00000 -0.04218 -0.04231 1.84868 A66 1.51573 -0.00008 0.00000 0.00565 0.00565 1.52137 A67 2.06124 0.00003 0.00000 -0.00492 -0.00522 2.05602 A68 2.12884 -0.00015 0.00000 -0.00018 0.00049 2.12933 A69 2.06122 0.00002 0.00000 0.00505 0.00473 2.06595 A70 0.81166 0.00040 0.00000 -0.02252 -0.02243 0.78923 A71 0.82051 0.00041 0.00000 -0.02176 -0.02171 0.79881 A72 1.44021 0.00000 0.00000 -0.01931 -0.01940 1.42080 A73 2.24114 0.00051 0.00000 -0.03024 -0.03000 2.21114 A74 0.72388 0.00034 0.00000 -0.01793 -0.01793 0.70595 A75 2.15974 0.00037 0.00000 -0.04264 -0.04254 2.11720 A76 1.51138 0.00015 0.00000 -0.01076 -0.01065 1.50074 A77 1.40700 0.00029 0.00000 -0.02838 -0.02842 1.37858 A78 1.48405 0.00009 0.00000 -0.00606 -0.00595 1.47810 A79 2.07374 0.00064 0.00000 -0.04876 -0.04852 2.02521 A80 2.09513 -0.00018 0.00000 0.01787 0.01701 2.11215 A81 2.09049 -0.00009 0.00000 0.01081 0.00924 2.09972 A82 2.00727 -0.00010 0.00000 0.00950 0.00778 2.01505 D1 -2.92564 0.00044 0.00000 0.04006 0.03992 -2.88571 D2 0.48940 0.00082 0.00000 0.03921 0.03895 0.52835 D3 1.33341 0.00037 0.00000 0.06558 0.06500 1.39841 D4 1.67525 0.00053 0.00000 0.05926 0.05885 1.73410 D5 -0.25125 -0.00048 0.00000 -0.05501 -0.05449 -0.30574 D6 -3.11940 -0.00011 0.00000 -0.05587 -0.05546 3.10833 D7 -2.27539 -0.00056 0.00000 -0.02949 -0.02941 -2.30480 D8 -1.93355 -0.00040 0.00000 -0.03581 -0.03556 -1.96911 D9 1.62690 -0.00012 0.00000 -0.02020 -0.02019 1.60670 D10 -1.24125 0.00025 0.00000 -0.02105 -0.02117 -1.26242 D11 -0.39724 -0.00019 0.00000 0.00532 0.00488 -0.39236 D12 -0.05540 -0.00004 0.00000 -0.00099 -0.00127 -0.05667 D13 2.02394 0.00007 0.00000 -0.01191 -0.01182 2.01213 D14 -0.84420 0.00045 0.00000 -0.01276 -0.01279 -0.85699 D15 -0.00020 0.00000 0.00000 0.01362 0.01326 0.01306 D16 0.34165 0.00016 0.00000 0.00730 0.00711 0.34875 D17 2.55497 -0.00014 0.00000 -0.00556 -0.00559 2.54938 D18 3.00970 -0.00011 0.00000 -0.01061 -0.01076 2.99894 D19 -1.99304 -0.00002 0.00000 0.00081 0.00059 -1.99245 D20 2.14143 -0.00007 0.00000 -0.02390 -0.02429 2.11714 D21 0.41393 -0.00007 0.00000 -0.00910 -0.00920 0.40474 D22 0.86866 -0.00004 0.00000 -0.01415 -0.01437 0.85429 D23 2.14911 0.00005 0.00000 -0.00272 -0.00302 2.14609 D24 0.00039 0.00000 0.00000 -0.02744 -0.02790 -0.02751 D25 2.08119 -0.00007 0.00000 0.00256 0.00261 2.08380 D26 2.53592 -0.00004 0.00000 -0.00250 -0.00256 2.53336 D27 -2.46682 0.00005 0.00000 0.00893 0.00879 -2.45803 D28 1.66765 0.00000 0.00000 -0.01579 -0.01609 1.65156 D29 3.09598 0.00001 0.00000 0.00576 0.00589 3.10186 D30 -2.73248 0.00004 0.00000 0.00071 0.00071 -2.73177 D31 -1.45204 0.00013 0.00000 0.01213 0.01206 -1.43997 D32 2.68244 0.00008 0.00000 -0.01258 -0.01282 2.66962 D33 2.01869 0.00007 0.00000 0.00957 0.00951 2.02820 D34 3.11777 0.00012 0.00000 -0.05548 -0.05584 3.06193 D35 -0.48996 -0.00081 0.00000 0.03906 0.03918 -0.45078 D36 0.84417 -0.00044 0.00000 -0.01238 -0.01235 0.83182 D37 1.24059 -0.00024 0.00000 -0.02080 -0.02067 1.21992 D38 0.24960 0.00050 0.00000 -0.05485 -0.05533 0.19427 D39 2.92506 -0.00044 0.00000 0.03970 0.03969 2.96475 D40 -2.02401 -0.00007 0.00000 -0.01175 -0.01184 -2.03585 D41 -1.62758 0.00013 0.00000 -0.02017 -0.02016 -1.64774 D42 2.27353 0.00056 0.00000 -0.02946 -0.02950 2.24403 D43 -1.33420 -0.00037 0.00000 0.06508 0.06552 -1.26868 D44 -0.00008 0.00000 0.00000 0.01363 0.01399 0.01391 D45 0.39635 0.00020 0.00000 0.00521 0.00567 0.40202 D46 1.93152 0.00042 0.00000 -0.03550 -0.03569 1.89583 D47 -1.67621 -0.00051 0.00000 0.05904 0.05933 -1.61687 D48 -0.34208 -0.00014 0.00000 0.00759 0.00780 -0.33428 D49 0.05434 0.00006 0.00000 -0.00083 -0.00052 0.05382 D50 -2.46675 0.00003 0.00000 0.00830 0.00815 -2.45860 D51 -1.45192 0.00013 0.00000 0.01195 0.01187 -1.44005 D52 -1.99270 -0.00003 0.00000 0.00063 0.00041 -1.99229 D53 2.14888 0.00006 0.00000 -0.00289 -0.00319 2.14570 D54 1.66770 -0.00002 0.00000 -0.01631 -0.01662 1.65108 D55 2.68253 0.00008 0.00000 -0.01266 -0.01291 2.66963 D56 2.14176 -0.00008 0.00000 -0.02397 -0.02437 2.11739 D57 0.00015 0.00000 0.00000 -0.02750 -0.02797 -0.02781 D58 2.08134 -0.00009 0.00000 0.00207 0.00212 2.08347 D59 3.09617 0.00001 0.00000 0.00572 0.00584 3.10202 D60 2.55540 -0.00015 0.00000 -0.00559 -0.00562 2.54978 D61 0.41380 -0.00007 0.00000 -0.00912 -0.00922 0.40458 D62 2.53622 -0.00005 0.00000 -0.00332 -0.00337 2.53285 D63 -2.73214 0.00005 0.00000 0.00033 0.00035 -2.73179 D64 3.01027 -0.00011 0.00000 -0.01098 -0.01111 2.99916 D65 0.86867 -0.00003 0.00000 -0.01451 -0.01471 0.85396 D66 0.94653 -0.00033 0.00000 -0.03101 -0.03138 0.91515 D67 -2.68313 -0.00008 0.00000 -0.01257 -0.01236 -2.69549 D68 -1.66802 0.00000 0.00000 -0.01577 -0.01546 -1.68348 D69 0.00040 0.00000 0.00000 -0.02746 -0.02701 -0.02661 D70 -2.14114 0.00006 0.00000 -0.02388 -0.02350 -2.16463 D71 1.45113 -0.00012 0.00000 0.01214 0.01219 1.46332 D72 2.46625 -0.00004 0.00000 0.00895 0.00909 2.47533 D73 -2.14853 -0.00004 0.00000 -0.00274 -0.00246 -2.15099 D74 1.99312 0.00002 0.00000 0.00084 0.00105 1.99418 D75 -3.09738 -0.00001 0.00000 0.00581 0.00568 -3.09169 D76 -2.08226 0.00007 0.00000 0.00262 0.00258 -2.07968 D77 -0.41385 0.00007 0.00000 -0.00908 -0.00897 -0.42281 D78 -2.55538 0.00014 0.00000 -0.00550 -0.00546 -2.56084 D79 2.73091 -0.00003 0.00000 0.00073 0.00073 2.73164 D80 -2.53716 0.00004 0.00000 -0.00247 -0.00238 -2.53954 D81 -0.86875 0.00004 0.00000 -0.01416 -0.01392 -0.88267 D82 -3.01028 0.00011 0.00000 -0.01058 -0.01041 -3.02069 D83 -0.41398 0.00007 0.00000 -0.00911 -0.00901 -0.42299 D84 -0.86882 0.00003 0.00000 -0.01447 -0.01426 -0.88308 D85 0.00015 0.00000 0.00000 -0.02751 -0.02705 -0.02690 D86 -2.14860 -0.00005 0.00000 -0.00286 -0.00258 -2.15119 D87 -2.55445 0.00015 0.00000 -0.00564 -0.00560 -2.56005 D88 -3.00928 0.00011 0.00000 -0.01100 -0.01085 -3.02013 D89 -2.14031 0.00007 0.00000 -0.02404 -0.02364 -2.16395 D90 1.99412 0.00002 0.00000 0.00060 0.00082 1.99494 D91 -3.09683 0.00000 0.00000 0.00571 0.00559 -3.09124 D92 2.73152 -0.00004 0.00000 0.00035 0.00034 2.73186 D93 -2.68269 -0.00007 0.00000 -0.01268 -0.01245 -2.69515 D94 1.45174 -0.00013 0.00000 0.01196 0.01201 1.46375 D95 -2.08165 0.00009 0.00000 0.00203 0.00199 -2.07965 D96 -2.53648 0.00005 0.00000 -0.00334 -0.00325 -2.53974 D97 -1.66751 0.00002 0.00000 -0.01637 -0.01605 -1.68356 D98 2.46692 -0.00003 0.00000 0.00827 0.00842 2.47534 D99 2.01819 0.00007 0.00000 -0.00957 -0.00962 2.00858 D100 0.94716 -0.00033 0.00000 0.03097 0.03059 0.97775 D101 -0.39697 -0.00020 0.00000 0.00519 0.00471 -0.39226 D102 -0.05526 -0.00006 0.00000 -0.00081 -0.00114 -0.05640 D103 1.62709 -0.00013 0.00000 -0.02020 -0.02022 1.60686 D104 -1.24065 0.00024 0.00000 -0.02078 -0.02092 -1.26157 D105 -0.00008 0.00000 0.00000 0.01364 0.01328 0.01320 D106 0.34164 0.00014 0.00000 0.00764 0.00743 0.34907 D107 2.02399 0.00007 0.00000 -0.01174 -0.01166 2.01233 D108 -0.84375 0.00044 0.00000 -0.01233 -0.01236 -0.85610 D109 1.33305 0.00038 0.00000 0.06510 0.06459 1.39764 D110 1.67476 0.00052 0.00000 0.05910 0.05875 1.73351 D111 -2.92607 0.00045 0.00000 0.03972 0.03966 -2.88642 D112 0.48938 0.00082 0.00000 0.03914 0.03896 0.52834 D113 -2.27621 -0.00055 0.00000 -0.02952 -0.02943 -2.30564 D114 -1.93449 -0.00041 0.00000 -0.03552 -0.03528 -1.96977 D115 -0.25214 -0.00047 0.00000 -0.05490 -0.05437 -0.30651 D116 -3.11988 -0.00010 0.00000 -0.05548 -0.05507 3.10824 D117 -0.00020 0.00000 0.00000 0.01360 0.01396 0.01376 D118 0.39587 0.00020 0.00000 0.00538 0.00581 0.40167 D119 2.27540 0.00055 0.00000 -0.02943 -0.02946 2.24593 D120 -1.33185 -0.00039 0.00000 0.06558 0.06609 -1.26576 D121 -0.34213 -0.00015 0.00000 0.00730 0.00749 -0.33464 D122 0.05393 0.00004 0.00000 -0.00092 -0.00066 0.05327 D123 1.93346 0.00040 0.00000 -0.03573 -0.03593 1.89753 D124 -1.67379 -0.00054 0.00000 0.05928 0.05963 -1.61416 D125 0.84371 -0.00045 0.00000 -0.01282 -0.01279 0.83092 D126 1.23977 -0.00025 0.00000 -0.02104 -0.02094 1.21883 D127 3.11930 0.00011 0.00000 -0.05585 -0.05621 3.06309 D128 -0.48795 -0.00083 0.00000 0.03916 0.03935 -0.44860 D129 -2.02403 -0.00008 0.00000 -0.01190 -0.01200 -2.03603 D130 -1.62797 0.00011 0.00000 -0.02013 -0.02015 -1.64812 D131 0.25156 0.00047 0.00000 -0.05494 -0.05542 0.19614 D132 2.92750 -0.00047 0.00000 0.04007 0.04014 2.96764 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.094726 0.001800 NO RMS Displacement 0.014806 0.001200 NO Predicted change in Energy=-4.199941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020077 1.209978 0.249628 2 1 0 0.881220 1.280638 1.312671 3 1 0 1.328508 2.128355 -0.219713 4 6 0 1.440312 -0.012448 -0.304475 5 1 0 1.803416 -0.005841 -1.317375 6 6 0 1.120217 -1.204475 0.257251 7 1 0 1.386933 -2.127862 -0.217208 8 1 0 0.912205 -1.267609 1.306666 9 6 0 -1.020419 1.209508 -0.249631 10 1 0 -0.879982 1.281933 -1.312328 11 1 0 -1.329518 2.127973 0.219272 12 6 0 -1.441066 -0.012768 0.304326 13 1 0 -1.804505 -0.006122 1.317005 14 6 0 -1.120058 -1.204581 -0.257233 15 1 0 -1.387804 -2.128216 0.216213 16 1 0 -0.908800 -1.268846 -1.305875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074400 0.000000 3 H 1.076488 1.807454 0.000000 4 C 1.406397 2.144718 2.145395 0.000000 5 H 2.132447 3.069627 2.446464 1.076036 0.000000 6 C 2.416541 2.710501 3.373223 1.356070 2.093544 7 H 3.390235 3.770165 4.256619 2.117886 2.426273 8 H 2.695813 2.548443 3.746427 2.109527 3.044981 9 C 2.100687 2.462129 2.522426 2.747978 3.254411 10 H 2.460713 3.161084 2.605314 2.841646 2.976409 11 H 2.522744 2.607846 2.694032 3.539445 4.090198 12 C 2.748696 2.843003 3.539712 2.944992 3.627206 13 H 3.255220 2.978067 4.090631 3.627406 4.467331 14 C 3.266066 3.556125 4.135861 2.824696 3.332803 15 H 4.116133 4.239218 5.068212 3.570130 4.127984 16 H 3.504957 4.069499 4.210257 2.845991 2.991894 6 7 8 9 10 6 C 0.000000 7 H 1.071864 0.000000 8 H 1.071694 1.813173 0.000000 9 C 3.265971 4.115147 3.506167 0.000000 10 H 3.556206 4.238501 4.070778 1.074380 0.000000 11 H 4.136164 5.067716 4.211618 1.076563 1.806561 12 C 2.825342 3.569762 2.849070 1.406332 2.145842 13 H 3.333636 4.128058 2.995324 2.132345 3.070378 14 C 2.298592 2.671900 2.565121 2.416157 2.711755 15 H 2.673042 2.808383 2.686963 3.390042 3.771398 16 H 2.562112 2.682069 3.184561 2.696358 2.550950 11 12 13 14 15 11 H 0.000000 12 C 2.145331 0.000000 13 H 2.446424 1.075941 0.000000 14 C 3.372958 1.356029 2.093561 0.000000 15 H 4.256589 2.117952 2.426657 1.071886 0.000000 16 H 3.747192 2.110400 3.045695 1.071638 1.812378 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 1.020314 1.211466 0.249660 2 1 0 0.881465 1.282144 1.312703 3 1 0 1.328859 2.129805 -0.219681 4 6 0 1.440397 -0.011012 -0.304443 5 1 0 1.803501 -0.004450 -1.317342 6 6 0 1.120153 -1.202999 0.257283 7 1 0 1.386753 -2.126420 -0.217176 8 1 0 0.912133 -1.266107 1.306699 9 6 0 -1.020183 1.211251 -0.249599 10 1 0 -0.879736 1.283658 -1.312296 11 1 0 -1.329167 2.129754 0.219304 12 6 0 -1.440982 -0.010973 0.304358 13 1 0 -1.804419 -0.004282 1.317037 14 6 0 -1.120122 -1.202826 -0.257201 15 1 0 -1.387983 -2.126428 0.216245 16 1 0 -0.908872 -1.267117 -1.305843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673691 3.6608308 2.3298664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8084832582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619282050 A.U. after 13 cycles Convg = 0.6423D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033471994 0.005273773 -0.006365519 2 1 0.002815013 -0.000535969 0.000299856 3 1 0.001075450 -0.000969734 0.001205522 4 6 0.000698954 -0.004589918 -0.002083764 5 1 0.000002301 0.000780253 -0.000039508 6 6 0.008310828 0.002052062 0.002357742 7 1 -0.000192066 -0.001250679 -0.001016862 8 1 -0.002965669 -0.000781471 -0.000237779 9 6 0.033517036 0.005703613 0.006474841 10 1 -0.002920172 -0.000772381 -0.000332276 11 1 -0.001041706 -0.001019319 -0.001127514 12 6 -0.000518821 -0.004604833 0.001788984 13 1 -0.000109424 0.000770150 0.000043336 14 6 -0.008214179 0.001757670 -0.002273825 15 1 0.000237269 -0.001227847 0.001120529 16 1 0.002777182 -0.000585370 0.000186237 ------------------------------------------------------------------- Cartesian Forces: Max 0.033517036 RMS 0.007416765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006872451 RMS 0.001057225 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 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02209 0.00453 0.01786 0.01863 0.02070 Eigenvalues --- 0.02529 0.03357 0.03740 0.03893 0.03914 Eigenvalues --- 0.04152 0.04187 0.04423 0.04810 0.04869 Eigenvalues --- 0.05089 0.05218 0.05581 0.05921 0.06222 Eigenvalues --- 0.06431 0.06698 0.06728 0.09448 0.09947 Eigenvalues --- 0.10163 0.10397 0.12315 0.25201 0.25367 Eigenvalues --- 0.25946 0.26637 0.27524 0.28547 0.28624 Eigenvalues --- 0.29099 0.32039 0.32755 0.32863 0.33684 Eigenvalues --- 0.36483 0.36485 RFO step: Lambda=-2.88577497D-02 EMin=-2.20942349D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.00829113 RMS(Int)= 0.00030258 Iteration 2 RMS(Cart)= 0.00016766 RMS(Int)= 0.00018593 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03032 0.00048 0.00000 0.00319 0.00336 2.03368 R2 2.03427 0.00109 0.00000 0.00443 0.00441 2.03868 R3 2.65770 0.00379 0.00000 0.03427 0.03408 2.69179 R4 3.96972 -0.00687 0.00000 -0.13996 -0.14030 3.82942 R5 4.65007 -0.00277 0.00000 -0.06743 -0.06755 4.58252 R6 4.76729 -0.00422 0.00000 -0.09890 -0.09885 4.66844 R7 5.19428 -0.00218 0.00000 -0.06078 -0.06084 5.13344 R8 4.65275 -0.00268 0.00000 -0.06628 -0.06637 4.58638 R9 5.37250 0.00004 0.00000 -0.00764 -0.00745 5.36505 R10 4.76669 -0.00419 0.00000 -0.09863 -0.09857 4.66813 R11 2.03341 0.00004 0.00000 -0.00024 -0.00024 2.03317 R12 2.56260 0.00011 0.00000 -0.02330 -0.02340 2.53920 R13 5.19293 -0.00222 0.00000 -0.06135 -0.06142 5.13150 R14 5.36993 -0.00002 0.00000 -0.00848 -0.00829 5.36165 R15 5.33790 0.00013 0.00000 0.01723 0.01726 5.35516 R16 5.37814 -0.00063 0.00000 -0.01189 -0.01166 5.36648 R17 2.02553 0.00081 0.00000 -0.00131 -0.00128 2.02425 R18 2.02521 0.00078 0.00000 -0.00013 -0.00009 2.02512 R19 5.33912 0.00010 0.00000 0.01737 0.01739 5.35651 R20 4.34371 0.00110 0.00000 0.06850 0.06834 4.41205 R21 5.05132 0.00114 0.00000 0.05243 0.05240 5.10371 R22 4.84169 0.00025 0.00000 0.02759 0.02752 4.86921 R23 5.04916 0.00113 0.00000 0.05241 0.05238 5.10154 R24 5.38396 -0.00062 0.00000 -0.01160 -0.01137 5.37259 R25 4.84738 0.00022 0.00000 0.02796 0.02788 4.87526 R26 2.03028 0.00041 0.00000 0.00307 0.00323 2.03351 R27 2.03441 0.00109 0.00000 0.00447 0.00447 2.03888 R28 2.65758 0.00381 0.00000 0.03416 0.03396 2.69154 R29 2.03323 0.00008 0.00000 -0.00023 -0.00023 2.03301 R30 2.56252 0.00013 0.00000 -0.02327 -0.02336 2.53916 R31 2.02557 0.00080 0.00000 -0.00128 -0.00126 2.02432 R32 2.02510 0.00073 0.00000 -0.00020 -0.00016 2.02494 A1 1.99578 0.00017 0.00000 -0.00727 -0.00846 1.98732 A2 2.07785 -0.00141 0.00000 -0.01420 -0.01503 2.06282 A3 2.12507 0.00226 0.00000 0.03961 0.03979 2.16486 A4 1.43801 0.00163 0.00000 0.02536 0.02546 1.46347 A5 2.07618 -0.00053 0.00000 -0.01479 -0.01530 2.06087 A6 1.49025 0.00080 0.00000 0.00963 0.00974 1.49999 A7 1.52194 0.00059 0.00000 0.01215 0.01221 1.53415 A8 2.27146 0.00184 0.00000 0.02742 0.02760 2.29906 A9 2.20166 0.00119 0.00000 0.02787 0.02791 2.22956 A10 1.45929 -0.00009 0.00000 0.01036 0.01031 1.46960 A11 0.74152 0.00091 0.00000 0.01342 0.01336 0.75488 A12 0.84231 0.00093 0.00000 0.01559 0.01559 0.85790 A13 0.83414 0.00134 0.00000 0.01720 0.01727 0.85141 A14 2.05597 -0.00033 0.00000 -0.00415 -0.00425 2.05172 A15 2.12977 -0.00004 0.00000 -0.00119 -0.00101 2.12876 A16 1.66032 -0.00069 0.00000 -0.02359 -0.02362 1.63670 A17 1.85012 -0.00054 0.00000 -0.02247 -0.02250 1.82762 A18 2.06573 0.00028 0.00000 0.00390 0.00381 2.06955 A19 1.89466 -0.00010 0.00000 -0.00185 -0.00193 1.89272 A20 1.50963 -0.00020 0.00000 -0.00385 -0.00378 1.50586 A21 1.90097 0.00019 0.00000 0.00251 0.00244 1.90340 A22 1.52080 0.00003 0.00000 0.00261 0.00261 1.52341 A23 1.74289 0.00112 0.00000 0.02237 0.02229 1.76518 A24 1.93326 0.00084 0.00000 0.02085 0.02069 1.95395 A25 0.89651 0.00090 0.00000 0.00532 0.00524 0.90176 A26 1.00534 0.00109 0.00000 0.00849 0.00841 1.01375 A27 0.99804 0.00046 0.00000 0.00105 0.00085 0.99889 A28 0.93019 0.00061 0.00000 0.00382 0.00366 0.93385 A29 2.11200 0.00003 0.00000 0.00614 0.00601 2.11801 A30 2.09812 0.00067 0.00000 0.00743 0.00706 2.10518 A31 1.42035 -0.00035 0.00000 -0.00956 -0.00954 1.41081 A32 2.11634 -0.00035 0.00000 -0.01852 -0.01846 2.09788 A33 2.01639 -0.00026 0.00000 0.00020 -0.00017 2.01622 A34 2.20970 -0.00012 0.00000 -0.01122 -0.01124 2.19846 A35 1.49971 -0.00020 0.00000 -0.00399 -0.00399 1.49571 A36 1.47601 -0.00036 0.00000 -0.00426 -0.00421 1.47180 A37 1.38224 -0.00077 0.00000 -0.01574 -0.01570 1.36654 A38 2.02887 -0.00051 0.00000 -0.02150 -0.02146 2.00741 A39 0.78900 0.00009 0.00000 -0.00835 -0.00836 0.78064 A40 0.79938 0.00027 0.00000 -0.00621 -0.00629 0.79308 A41 0.70580 0.00013 0.00000 -0.00648 -0.00651 0.69929 A42 0.74176 0.00092 0.00000 0.01347 0.01341 0.75517 A43 0.84181 0.00092 0.00000 0.01532 0.01529 0.85710 A44 2.12319 0.00223 0.00000 0.03879 0.03892 2.16211 A45 1.49145 0.00080 0.00000 0.00987 0.01001 1.50146 A46 0.83435 0.00135 0.00000 0.01733 0.01741 0.85176 A47 1.43584 0.00159 0.00000 0.02445 0.02451 1.46034 A48 1.52220 0.00058 0.00000 0.01201 0.01206 1.53427 A49 2.20242 0.00120 0.00000 0.02816 0.02820 2.23063 A50 2.27204 0.00183 0.00000 0.02738 0.02756 2.29960 A51 1.45980 -0.00008 0.00000 0.01057 0.01053 1.47033 A52 1.99417 0.00015 0.00000 -0.00784 -0.00906 1.98511 A53 2.07980 -0.00135 0.00000 -0.01309 -0.01385 2.06594 A54 2.07606 -0.00056 0.00000 -0.01504 -0.01556 2.06051 A55 0.89643 0.00089 0.00000 0.00531 0.00523 0.90167 A56 1.00434 0.00112 0.00000 0.00840 0.00832 1.01266 A57 1.89487 -0.00008 0.00000 -0.00171 -0.00180 1.89307 A58 1.74241 0.00112 0.00000 0.02232 0.02226 1.76467 A59 0.99715 0.00043 0.00000 0.00062 0.00040 0.99755 A60 0.92842 0.00062 0.00000 0.00328 0.00311 0.93153 A61 1.51005 -0.00019 0.00000 -0.00364 -0.00356 1.50649 A62 1.93196 0.00083 0.00000 0.02039 0.02021 1.95216 A63 1.65979 -0.00071 0.00000 -0.02381 -0.02384 1.63594 A64 1.90128 0.00020 0.00000 0.00271 0.00263 1.90392 A65 1.84868 -0.00052 0.00000 -0.02276 -0.02279 1.82589 A66 1.52137 0.00003 0.00000 0.00278 0.00278 1.52416 A67 2.05602 -0.00031 0.00000 -0.00409 -0.00418 2.05184 A68 2.12933 -0.00005 0.00000 -0.00132 -0.00114 2.12819 A69 2.06595 0.00027 0.00000 0.00395 0.00386 2.06981 A70 0.78923 0.00008 0.00000 -0.00833 -0.00834 0.78089 A71 0.79881 0.00029 0.00000 -0.00624 -0.00632 0.79249 A72 1.42080 -0.00036 0.00000 -0.00951 -0.00950 1.41131 A73 2.21114 -0.00013 0.00000 -0.01123 -0.01125 2.19989 A74 0.70595 0.00012 0.00000 -0.00648 -0.00650 0.69945 A75 2.11720 -0.00037 0.00000 -0.01848 -0.01843 2.09877 A76 1.50074 -0.00019 0.00000 -0.00399 -0.00399 1.49675 A77 1.37858 -0.00072 0.00000 -0.01589 -0.01585 1.36274 A78 1.47810 -0.00040 0.00000 -0.00425 -0.00422 1.47388 A79 2.02521 -0.00047 0.00000 -0.02164 -0.02159 2.00362 A80 2.11215 0.00004 0.00000 0.00605 0.00592 2.11806 A81 2.09972 0.00056 0.00000 0.00756 0.00718 2.10690 A82 2.01505 -0.00017 0.00000 0.00015 -0.00020 2.01485 D1 -2.88571 0.00146 0.00000 0.03216 0.03197 -2.85374 D2 0.52835 0.00177 0.00000 0.03762 0.03737 0.56572 D3 1.39841 0.00177 0.00000 0.04525 0.04488 1.44328 D4 1.73410 0.00184 0.00000 0.04298 0.04266 1.77676 D5 -0.30574 -0.00190 0.00000 -0.03981 -0.03949 -0.34523 D6 3.10833 -0.00159 0.00000 -0.03435 -0.03409 3.07423 D7 -2.30480 -0.00159 0.00000 -0.02672 -0.02658 -2.33139 D8 -1.96911 -0.00153 0.00000 -0.02899 -0.02880 -1.99791 D9 1.60670 -0.00052 0.00000 -0.01234 -0.01235 1.59435 D10 -1.26242 -0.00021 0.00000 -0.00689 -0.00696 -1.26937 D11 -0.39236 -0.00021 0.00000 0.00074 0.00055 -0.39181 D12 -0.05667 -0.00015 0.00000 -0.00153 -0.00166 -0.05833 D13 2.01213 0.00006 0.00000 -0.00553 -0.00543 2.00670 D14 -0.85699 0.00037 0.00000 -0.00008 -0.00004 -0.85703 D15 0.01306 0.00037 0.00000 0.00755 0.00747 0.02054 D16 0.34875 0.00043 0.00000 0.00528 0.00526 0.35401 D17 2.54938 -0.00048 0.00000 -0.00609 -0.00616 2.54322 D18 2.99894 -0.00067 0.00000 -0.00959 -0.00968 2.98926 D19 -1.99245 0.00003 0.00000 -0.00022 -0.00036 -1.99281 D20 2.11714 -0.00084 0.00000 -0.01574 -0.01595 2.10119 D21 0.40474 -0.00042 0.00000 -0.00676 -0.00676 0.39798 D22 0.85429 -0.00061 0.00000 -0.01026 -0.01027 0.84402 D23 2.14609 0.00009 0.00000 -0.00088 -0.00096 2.14513 D24 -0.02751 -0.00078 0.00000 -0.01641 -0.01655 -0.04405 D25 2.08380 -0.00024 0.00000 -0.00002 0.00005 2.08385 D26 2.53336 -0.00044 0.00000 -0.00352 -0.00346 2.52990 D27 -2.45803 0.00026 0.00000 0.00586 0.00585 -2.45218 D28 1.65156 -0.00060 0.00000 -0.00967 -0.00974 1.64182 D29 3.10186 -0.00007 0.00000 0.00281 0.00284 3.10470 D30 -2.73177 -0.00026 0.00000 -0.00069 -0.00067 -2.73244 D31 -1.43997 0.00044 0.00000 0.00868 0.00865 -1.43133 D32 2.66962 -0.00043 0.00000 -0.00685 -0.00695 2.66267 D33 2.02820 0.00081 0.00000 0.00871 0.00873 2.03694 D34 3.06193 -0.00115 0.00000 -0.03139 -0.03144 3.03049 D35 -0.45078 0.00020 0.00000 0.01206 0.01212 -0.43865 D36 0.83182 -0.00079 0.00000 -0.01347 -0.01343 0.81838 D37 1.21992 -0.00062 0.00000 -0.01597 -0.01598 1.20394 D38 0.19427 -0.00074 0.00000 -0.02470 -0.02478 0.16949 D39 2.96475 0.00060 0.00000 0.01875 0.01878 2.98353 D40 -2.03585 -0.00038 0.00000 -0.00679 -0.00678 -2.04262 D41 -1.64774 -0.00022 0.00000 -0.00928 -0.00932 -1.65706 D42 2.24403 0.00005 0.00000 -0.00950 -0.00943 2.23460 D43 -1.26868 0.00139 0.00000 0.03395 0.03414 -1.23454 D44 0.01391 0.00041 0.00000 0.00842 0.00858 0.02249 D45 0.40202 0.00058 0.00000 0.00592 0.00603 0.40805 D46 1.89583 -0.00036 0.00000 -0.01525 -0.01522 1.88062 D47 -1.61687 0.00099 0.00000 0.02820 0.02835 -1.58852 D48 -0.33428 0.00000 0.00000 0.00266 0.00279 -0.33149 D49 0.05382 0.00017 0.00000 0.00017 0.00024 0.05407 D50 -2.45860 0.00024 0.00000 0.00551 0.00550 -2.45310 D51 -1.44005 0.00043 0.00000 0.00846 0.00842 -1.43163 D52 -1.99229 0.00001 0.00000 -0.00049 -0.00064 -1.99292 D53 2.14570 0.00009 0.00000 -0.00105 -0.00112 2.14457 D54 1.65108 -0.00063 0.00000 -0.00993 -0.01000 1.64108 D55 2.66963 -0.00044 0.00000 -0.00697 -0.00707 2.66256 D56 2.11739 -0.00086 0.00000 -0.01592 -0.01613 2.10126 D57 -0.02781 -0.00078 0.00000 -0.01648 -0.01662 -0.04443 D58 2.08347 -0.00027 0.00000 -0.00022 -0.00016 2.08331 D59 3.10202 -0.00008 0.00000 0.00273 0.00277 3.10479 D60 2.54978 -0.00050 0.00000 -0.00622 -0.00629 2.54349 D61 0.40458 -0.00042 0.00000 -0.00678 -0.00678 0.39780 D62 2.53285 -0.00045 0.00000 -0.00379 -0.00374 2.52911 D63 -2.73179 -0.00026 0.00000 -0.00083 -0.00081 -2.73260 D64 2.99916 -0.00069 0.00000 -0.00979 -0.00987 2.98929 D65 0.85396 -0.00061 0.00000 -0.01035 -0.01036 0.84360 D66 0.91515 -0.00180 0.00000 -0.02663 -0.02691 0.88824 D67 -2.69549 -0.00046 0.00000 -0.00845 -0.00842 -2.70391 D68 -1.68348 -0.00050 0.00000 -0.01030 -0.01024 -1.69372 D69 -0.02661 -0.00074 0.00000 -0.01539 -0.01523 -0.04185 D70 -2.16463 -0.00047 0.00000 -0.01233 -0.01224 -2.17688 D71 1.46332 0.00015 0.00000 0.00614 0.00615 1.46947 D72 2.47533 0.00012 0.00000 0.00430 0.00433 2.47966 D73 -2.15099 -0.00012 0.00000 -0.00079 -0.00066 -2.15165 D74 1.99418 0.00015 0.00000 0.00226 0.00233 1.99650 D75 -3.09169 0.00007 0.00000 0.00302 0.00298 -3.08871 D76 -2.07968 0.00004 0.00000 0.00118 0.00116 -2.07852 D77 -0.42281 -0.00020 0.00000 -0.00392 -0.00383 -0.42665 D78 -2.56084 0.00007 0.00000 -0.00086 -0.00084 -2.56168 D79 2.73164 -0.00001 0.00000 -0.00030 -0.00026 2.73138 D80 -2.53954 -0.00004 0.00000 -0.00214 -0.00208 -2.54162 D81 -0.88267 -0.00028 0.00000 -0.00724 -0.00707 -0.88974 D82 -3.02069 -0.00001 0.00000 -0.00418 -0.00408 -3.02477 D83 -0.42299 -0.00020 0.00000 -0.00397 -0.00388 -0.42688 D84 -0.88308 -0.00030 0.00000 -0.00743 -0.00727 -0.89035 D85 -0.02690 -0.00074 0.00000 -0.01544 -0.01528 -0.04218 D86 -2.15119 -0.00014 0.00000 -0.00087 -0.00074 -2.15193 D87 -2.56005 0.00007 0.00000 -0.00105 -0.00103 -2.56108 D88 -3.02013 -0.00003 0.00000 -0.00451 -0.00442 -3.02455 D89 -2.16395 -0.00047 0.00000 -0.01253 -0.01243 -2.17638 D90 1.99494 0.00013 0.00000 0.00205 0.00211 1.99705 D91 -3.09124 0.00007 0.00000 0.00291 0.00288 -3.08836 D92 2.73186 -0.00003 0.00000 -0.00055 -0.00051 2.73135 D93 -2.69515 -0.00046 0.00000 -0.00856 -0.00852 -2.70367 D94 1.46375 0.00014 0.00000 0.00601 0.00602 1.46977 D95 -2.07965 0.00007 0.00000 0.00105 0.00103 -2.07862 D96 -2.53974 -0.00003 0.00000 -0.00241 -0.00236 -2.54209 D97 -1.68356 -0.00047 0.00000 -0.01043 -0.01036 -1.69392 D98 2.47534 0.00013 0.00000 0.00414 0.00417 2.47951 D99 2.00858 -0.00036 0.00000 -0.00720 -0.00726 2.00132 D100 0.97775 0.00057 0.00000 0.01607 0.01608 0.99382 D101 -0.39226 -0.00023 0.00000 0.00058 0.00037 -0.39189 D102 -0.05640 -0.00017 0.00000 -0.00164 -0.00180 -0.05820 D103 1.60686 -0.00053 0.00000 -0.01238 -0.01241 1.59445 D104 -1.26157 -0.00023 0.00000 -0.00688 -0.00697 -1.26854 D105 0.01320 0.00037 0.00000 0.00758 0.00750 0.02070 D106 0.34907 0.00042 0.00000 0.00536 0.00533 0.35440 D107 2.01233 0.00006 0.00000 -0.00538 -0.00528 2.00705 D108 -0.85610 0.00037 0.00000 0.00012 0.00016 -0.85595 D109 1.39764 0.00176 0.00000 0.04505 0.04471 1.44236 D110 1.73351 0.00182 0.00000 0.04283 0.04254 1.77605 D111 -2.88642 0.00146 0.00000 0.03209 0.03193 -2.85449 D112 0.52834 0.00176 0.00000 0.03759 0.03737 0.56571 D113 -2.30564 -0.00158 0.00000 -0.02669 -0.02655 -2.33219 D114 -1.96977 -0.00152 0.00000 -0.02891 -0.02872 -1.99850 D115 -0.30651 -0.00188 0.00000 -0.03966 -0.03934 -0.34585 D116 3.10824 -0.00158 0.00000 -0.03416 -0.03389 3.07434 D117 0.01376 0.00041 0.00000 0.00838 0.00854 0.02231 D118 0.40167 0.00057 0.00000 0.00595 0.00606 0.40773 D119 2.24593 0.00004 0.00000 -0.00955 -0.00947 2.23646 D120 -1.26576 0.00139 0.00000 0.03408 0.03428 -1.23148 D121 -0.33464 -0.00002 0.00000 0.00247 0.00259 -0.33205 D122 0.05327 0.00014 0.00000 0.00004 0.00011 0.05338 D123 1.89753 -0.00039 0.00000 -0.01546 -0.01543 1.88211 D124 -1.61416 0.00096 0.00000 0.02817 0.02832 -1.58584 D125 0.83092 -0.00079 0.00000 -0.01372 -0.01368 0.81724 D126 1.21883 -0.00063 0.00000 -0.01615 -0.01617 1.20266 D127 3.06309 -0.00117 0.00000 -0.03165 -0.03170 3.03139 D128 -0.44860 0.00018 0.00000 0.01198 0.01205 -0.43655 D129 -2.03603 -0.00040 0.00000 -0.00698 -0.00697 -2.04300 D130 -1.64812 -0.00024 0.00000 -0.00941 -0.00946 -1.65758 D131 0.19614 -0.00077 0.00000 -0.02491 -0.02499 0.17115 D132 2.96764 0.00058 0.00000 0.01872 0.01876 2.98640 Item Value Threshold Converged? Maximum Force 0.006872 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.070678 0.001800 NO RMS Displacement 0.008275 0.001200 NO Predicted change in Energy=-6.644797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982676 1.213421 0.246113 2 1 0 0.874222 1.283433 1.314523 3 1 0 1.310750 2.129244 -0.220243 4 6 0 1.436102 -0.019388 -0.304882 5 1 0 1.799319 -0.008266 -1.317566 6 6 0 1.138513 -1.202534 0.258239 7 1 0 1.397782 -2.126886 -0.216935 8 1 0 0.913669 -1.268121 1.303979 9 6 0 -0.983049 1.212713 -0.246220 10 1 0 -0.872303 1.285511 -1.314116 11 1 0 -1.311844 2.128583 0.219785 12 6 0 -1.437062 -0.019789 0.304644 13 1 0 -1.800822 -0.008560 1.317039 14 6 0 -1.138400 -1.202757 -0.258231 15 1 0 -1.398648 -2.127300 0.216118 16 1 0 -0.910170 -1.269686 -1.303054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076179 0.000000 3 H 1.078821 1.805951 0.000000 4 C 1.424433 2.153027 2.153950 0.000000 5 H 2.145814 3.074440 2.451890 1.075908 0.000000 6 C 2.421006 2.713968 3.370365 1.343689 2.084731 7 H 3.397702 3.774885 4.257021 2.109680 2.420986 8 H 2.698498 2.551881 3.744732 2.102547 3.040413 9 C 2.026442 2.427010 2.470267 2.715475 3.221823 10 H 2.424966 3.155962 2.583440 2.837261 2.968406 11 H 2.470433 2.586815 2.659253 3.527076 4.075403 12 C 2.716499 2.839063 3.527651 2.937106 3.620202 13 H 3.223039 2.970709 4.076190 3.620556 4.461184 14 C 3.254419 3.564456 4.135458 2.833831 3.343530 15 H 4.102685 4.243293 5.064526 3.570790 4.131524 16 H 3.485485 4.068683 4.202106 2.839821 2.988767 6 7 8 9 10 6 C 0.000000 7 H 1.071185 0.000000 8 H 1.071647 1.812463 0.000000 9 C 3.254063 4.101480 3.486430 0.000000 10 H 3.564555 4.242823 4.070032 1.076088 0.000000 11 H 4.135465 5.063775 4.203092 1.078928 1.804666 12 C 2.834542 3.570469 2.843051 1.424303 2.154796 13 H 3.344596 4.131761 2.992512 2.145703 3.075670 14 C 2.334754 2.699619 2.579876 2.420491 2.716097 15 H 2.700769 2.829763 2.696005 3.397376 3.777028 16 H 2.576674 2.690928 3.181668 2.698984 2.555502 11 12 13 14 15 11 H 0.000000 12 C 2.153690 0.000000 13 H 2.451621 1.075821 0.000000 14 C 3.369927 1.343667 2.084799 0.000000 15 H 4.256770 2.109719 2.421328 1.071221 0.000000 16 H 3.745479 2.103462 3.041149 1.071552 1.811628 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 0.983099 1.214900 0.247518 2 1 0 0.873252 1.284939 1.315783 3 1 0 1.312277 2.130564 -0.218373 4 6 0 1.436616 -0.018131 -0.302906 5 1 0 1.801194 -0.007171 -1.315103 6 6 0 1.137654 -1.201137 0.259782 7 1 0 1.397074 -2.125611 -0.215071 8 1 0 0.911376 -1.266636 1.305218 9 6 0 -0.981965 1.215236 -0.247446 10 1 0 -0.869752 1.288007 -1.315191 11 1 0 -1.310903 2.131265 0.218145 12 6 0 -1.437361 -0.017043 0.302774 13 1 0 -1.802469 -0.005652 1.314682 14 6 0 -1.138566 -1.200152 -0.259735 15 1 0 -1.399934 -2.124571 0.214239 16 1 0 -0.908974 -1.267171 -1.304253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639140 3.6928737 2.3413671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1482031500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.625641186 A.U. after 11 cycles Convg = 0.4591D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042258287 0.005772684 -0.008984555 2 1 0.003604596 -0.000504859 -0.000177679 3 1 0.001361221 -0.001917765 0.002137511 4 6 0.000659406 -0.002820334 -0.002963920 5 1 0.000099779 0.001006181 -0.000109245 6 6 0.016774291 0.000782826 0.005347420 7 1 -0.000012000 -0.001697018 -0.001421395 8 1 -0.004064529 -0.000671414 -0.000638197 9 6 0.042328357 0.006448331 0.009231233 10 1 -0.003771196 -0.000859831 0.000083361 11 1 -0.001320654 -0.001974478 -0.002048417 12 6 -0.000436971 -0.002892419 0.002572303 13 1 -0.000205407 0.001009472 0.000095807 14 6 -0.016685811 0.000454850 -0.005204694 15 1 0.000048763 -0.001671552 0.001513804 16 1 0.003878443 -0.000464674 0.000566664 ------------------------------------------------------------------- Cartesian Forces: Max 0.042328357 RMS 0.009746983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008675774 RMS 0.001361939 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 DE= -6.36D-03 DEPred=-6.64D-03 R= 9.57D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0665D+00 Trust test= 9.57D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01544 0.00477 0.01773 0.01866 0.02064 Eigenvalues --- 0.02503 0.03348 0.03671 0.03884 0.03935 Eigenvalues --- 0.04139 0.04171 0.04418 0.04720 0.04851 Eigenvalues --- 0.05150 0.05327 0.05542 0.05961 0.06243 Eigenvalues --- 0.06381 0.06751 0.06810 0.09454 0.09898 Eigenvalues --- 0.10208 0.10505 0.12345 0.24895 0.25160 Eigenvalues --- 0.26015 0.26457 0.27212 0.28516 0.28719 Eigenvalues --- 0.29174 0.31837 0.32698 0.32924 0.33545 Eigenvalues --- 0.36483 0.36484 RFO step: Lambda=-2.90713522D-02 EMin=-1.54382381D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.01331201 RMS(Int)= 0.00143012 Iteration 2 RMS(Cart)= 0.00045567 RMS(Int)= 0.00059155 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00059155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03368 0.00058 0.00000 0.00663 0.00723 2.04092 R2 2.03868 0.00077 0.00000 0.00673 0.00681 2.04549 R3 2.69179 0.00386 0.00000 0.05981 0.05925 2.75104 R4 3.82942 -0.00868 0.00000 -0.23330 -0.23427 3.59515 R5 4.58252 -0.00357 0.00000 -0.10926 -0.10957 4.47296 R6 4.66844 -0.00541 0.00000 -0.15821 -0.15817 4.51027 R7 5.13344 -0.00292 0.00000 -0.09645 -0.09673 5.03671 R8 4.58638 -0.00349 0.00000 -0.10777 -0.10802 4.47836 R9 5.36505 -0.00005 0.00000 -0.00942 -0.00883 5.35622 R10 4.66813 -0.00540 0.00000 -0.15794 -0.15787 4.51026 R11 2.03317 0.00015 0.00000 0.00038 0.00038 2.03356 R12 2.53920 0.00103 0.00000 -0.02973 -0.02997 2.50923 R13 5.13150 -0.00294 0.00000 -0.09695 -0.09729 5.03422 R14 5.36165 -0.00013 0.00000 -0.01071 -0.01012 5.35152 R15 5.35516 0.00125 0.00000 0.04054 0.04059 5.39575 R16 5.36648 -0.00044 0.00000 -0.01784 -0.01722 5.34926 R17 2.02425 0.00095 0.00000 -0.00036 -0.00031 2.02394 R18 2.02512 0.00060 0.00000 0.00013 0.00032 2.02544 R19 5.35651 0.00123 0.00000 0.04088 0.04091 5.39742 R20 4.41205 0.00261 0.00000 0.12455 0.12418 4.53623 R21 5.10371 0.00229 0.00000 0.09619 0.09614 5.19986 R22 4.86921 0.00084 0.00000 0.04684 0.04667 4.91588 R23 5.10154 0.00229 0.00000 0.09625 0.09620 5.19774 R24 5.37259 -0.00043 0.00000 -0.01742 -0.01681 5.35578 R25 4.87526 0.00082 0.00000 0.04747 0.04728 4.92254 R26 2.03351 0.00051 0.00000 0.00644 0.00701 2.04052 R27 2.03888 0.00076 0.00000 0.00674 0.00686 2.04574 R28 2.69154 0.00390 0.00000 0.05977 0.05916 2.75071 R29 2.03301 0.00017 0.00000 0.00037 0.00037 2.03338 R30 2.53916 0.00103 0.00000 -0.02974 -0.02999 2.50918 R31 2.02432 0.00094 0.00000 -0.00033 -0.00027 2.02404 R32 2.02494 0.00057 0.00000 0.00003 0.00022 2.02516 A1 1.98732 0.00002 0.00000 -0.01353 -0.01741 1.96991 A2 2.06282 -0.00181 0.00000 -0.03109 -0.03342 2.02940 A3 2.16486 0.00281 0.00000 0.06794 0.06844 2.23330 A4 1.46347 0.00207 0.00000 0.04583 0.04629 1.50976 A5 2.06087 -0.00092 0.00000 -0.02758 -0.02915 2.03172 A6 1.49999 0.00113 0.00000 0.02181 0.02226 1.52225 A7 1.53415 0.00096 0.00000 0.02387 0.02406 1.55821 A8 2.29906 0.00227 0.00000 0.04978 0.05028 2.34935 A9 2.22956 0.00156 0.00000 0.04663 0.04666 2.27623 A10 1.46960 0.00021 0.00000 0.01811 0.01800 1.48760 A11 0.75488 0.00104 0.00000 0.02217 0.02187 0.77676 A12 0.85790 0.00101 0.00000 0.02445 0.02430 0.88220 A13 0.85141 0.00140 0.00000 0.02816 0.02826 0.87966 A14 2.05172 -0.00039 0.00000 -0.00799 -0.00823 2.04349 A15 2.12876 0.00003 0.00000 -0.00099 -0.00049 2.12827 A16 1.63670 -0.00090 0.00000 -0.03941 -0.03946 1.59723 A17 1.82762 -0.00078 0.00000 -0.03716 -0.03724 1.79038 A18 2.06955 0.00027 0.00000 0.00689 0.00664 2.07618 A19 1.89272 -0.00008 0.00000 -0.00278 -0.00303 1.88969 A20 1.50586 -0.00018 0.00000 -0.00532 -0.00505 1.50080 A21 1.90340 0.00019 0.00000 0.00471 0.00448 1.90788 A22 1.52341 0.00011 0.00000 0.00554 0.00557 1.52898 A23 1.76518 0.00145 0.00000 0.03818 0.03788 1.80306 A24 1.95395 0.00106 0.00000 0.03351 0.03294 1.98689 A25 0.90176 0.00105 0.00000 0.00947 0.00923 0.91099 A26 1.01375 0.00126 0.00000 0.01541 0.01513 1.02887 A27 0.99889 0.00042 0.00000 -0.00032 -0.00097 0.99791 A28 0.93385 0.00063 0.00000 0.00539 0.00491 0.93876 A29 2.11801 0.00027 0.00000 0.01050 0.01003 2.12805 A30 2.10518 0.00046 0.00000 0.01093 0.00961 2.11479 A31 1.41081 -0.00080 0.00000 -0.01804 -0.01795 1.39285 A32 2.09788 -0.00076 0.00000 -0.03261 -0.03241 2.06547 A33 2.01622 -0.00006 0.00000 0.00102 -0.00015 2.01608 A34 2.19846 -0.00020 0.00000 -0.01902 -0.01908 2.17938 A35 1.49571 -0.00035 0.00000 -0.00741 -0.00743 1.48829 A36 1.47180 -0.00040 0.00000 -0.00783 -0.00772 1.46408 A37 1.36654 -0.00101 0.00000 -0.03031 -0.03023 1.33631 A38 2.00741 -0.00095 0.00000 -0.04049 -0.04042 1.96699 A39 0.78064 0.00015 0.00000 -0.01344 -0.01346 0.76718 A40 0.79308 0.00021 0.00000 -0.01008 -0.01033 0.78275 A41 0.69929 0.00003 0.00000 -0.01098 -0.01108 0.68821 A42 0.75517 0.00104 0.00000 0.02213 0.02182 0.77699 A43 0.85710 0.00100 0.00000 0.02411 0.02390 0.88100 A44 2.16211 0.00278 0.00000 0.06677 0.06717 2.22927 A45 1.50146 0.00113 0.00000 0.02210 0.02261 1.52406 A46 0.85176 0.00140 0.00000 0.02830 0.02841 0.88017 A47 1.46034 0.00204 0.00000 0.04472 0.04506 1.50541 A48 1.53427 0.00095 0.00000 0.02374 0.02390 1.55817 A49 2.23063 0.00156 0.00000 0.04690 0.04697 2.27760 A50 2.29960 0.00226 0.00000 0.04976 0.05026 2.34986 A51 1.47033 0.00021 0.00000 0.01829 0.01820 1.48853 A52 1.98511 0.00004 0.00000 -0.01379 -0.01772 1.96739 A53 2.06594 -0.00179 0.00000 -0.03004 -0.03219 2.03376 A54 2.06051 -0.00094 0.00000 -0.02781 -0.02941 2.03110 A55 0.90167 0.00104 0.00000 0.00944 0.00921 0.91087 A56 1.01266 0.00128 0.00000 0.01517 0.01491 1.02758 A57 1.89307 -0.00006 0.00000 -0.00257 -0.00284 1.89023 A58 1.76467 0.00145 0.00000 0.03805 0.03777 1.80244 A59 0.99755 0.00040 0.00000 -0.00079 -0.00149 0.99606 A60 0.93153 0.00064 0.00000 0.00470 0.00418 0.93571 A61 1.50649 -0.00017 0.00000 -0.00497 -0.00468 1.50181 A62 1.95216 0.00105 0.00000 0.03293 0.03231 1.98447 A63 1.63594 -0.00090 0.00000 -0.03960 -0.03967 1.59628 A64 1.90392 0.00020 0.00000 0.00504 0.00481 1.90872 A65 1.82589 -0.00076 0.00000 -0.03754 -0.03762 1.78827 A66 1.52416 0.00012 0.00000 0.00583 0.00585 1.53000 A67 2.05184 -0.00038 0.00000 -0.00799 -0.00821 2.04363 A68 2.12819 0.00003 0.00000 -0.00112 -0.00063 2.12756 A69 2.06981 0.00027 0.00000 0.00701 0.00675 2.07655 A70 0.78089 0.00015 0.00000 -0.01337 -0.01340 0.76749 A71 0.79249 0.00023 0.00000 -0.01015 -0.01038 0.78211 A72 1.41131 -0.00081 0.00000 -0.01791 -0.01783 1.39348 A73 2.19989 -0.00020 0.00000 -0.01905 -0.01911 2.18078 A74 0.69945 0.00002 0.00000 -0.01093 -0.01104 0.68842 A75 2.09877 -0.00077 0.00000 -0.03247 -0.03228 2.06649 A76 1.49675 -0.00035 0.00000 -0.00745 -0.00746 1.48929 A77 1.36274 -0.00097 0.00000 -0.03062 -0.03052 1.33222 A78 1.47388 -0.00043 0.00000 -0.00782 -0.00772 1.46616 A79 2.00362 -0.00092 0.00000 -0.04073 -0.04063 1.96299 A80 2.11806 0.00027 0.00000 0.01027 0.00981 2.12787 A81 2.10690 0.00038 0.00000 0.01135 0.00999 2.11689 A82 2.01485 0.00001 0.00000 0.00078 -0.00035 2.01450 D1 -2.85374 0.00193 0.00000 0.05399 0.05319 -2.80055 D2 0.56572 0.00224 0.00000 0.06151 0.06058 0.62630 D3 1.44328 0.00236 0.00000 0.07453 0.07321 1.51650 D4 1.77676 0.00234 0.00000 0.07022 0.06901 1.84577 D5 -0.34523 -0.00249 0.00000 -0.06867 -0.06759 -0.41281 D6 3.07423 -0.00218 0.00000 -0.06116 -0.06020 3.01403 D7 -2.33139 -0.00206 0.00000 -0.04813 -0.04757 -2.37895 D8 -1.99791 -0.00208 0.00000 -0.05244 -0.05177 -2.04968 D9 1.59435 -0.00062 0.00000 -0.01996 -0.01998 1.57437 D10 -1.26937 -0.00031 0.00000 -0.01245 -0.01259 -1.28197 D11 -0.39181 -0.00019 0.00000 0.00058 0.00004 -0.39176 D12 -0.05833 -0.00021 0.00000 -0.00373 -0.00416 -0.06249 D13 2.00670 0.00001 0.00000 -0.00792 -0.00760 1.99910 D14 -0.85703 0.00032 0.00000 -0.00041 -0.00021 -0.85724 D15 0.02054 0.00044 0.00000 0.01262 0.01242 0.03296 D16 0.35401 0.00042 0.00000 0.00831 0.00822 0.36223 D17 2.54322 -0.00045 0.00000 -0.00913 -0.00931 2.53391 D18 2.98926 -0.00080 0.00000 -0.01612 -0.01637 2.97289 D19 -1.99281 0.00006 0.00000 0.00116 0.00075 -1.99207 D20 2.10119 -0.00101 0.00000 -0.02664 -0.02725 2.07394 D21 0.39798 -0.00040 0.00000 -0.01086 -0.01085 0.38713 D22 0.84402 -0.00074 0.00000 -0.01786 -0.01791 0.82611 D23 2.14513 0.00012 0.00000 -0.00057 -0.00079 2.14434 D24 -0.04405 -0.00096 0.00000 -0.02837 -0.02879 -0.07284 D25 2.08385 -0.00023 0.00000 -0.00113 -0.00083 2.08302 D26 2.52990 -0.00058 0.00000 -0.00813 -0.00789 2.52201 D27 -2.45218 0.00029 0.00000 0.00916 0.00922 -2.44296 D28 1.64182 -0.00079 0.00000 -0.01864 -0.01877 1.62305 D29 3.10470 0.00007 0.00000 0.00459 0.00468 3.10939 D30 -2.73244 -0.00028 0.00000 -0.00241 -0.00238 -2.73482 D31 -1.43133 0.00058 0.00000 0.01488 0.01474 -1.41659 D32 2.66267 -0.00049 0.00000 -0.01293 -0.01326 2.64941 D33 2.03694 0.00109 0.00000 0.01871 0.01870 2.05563 D34 3.03049 -0.00166 0.00000 -0.05444 -0.05461 2.97587 D35 -0.43865 0.00075 0.00000 0.02731 0.02744 -0.41121 D36 0.81838 -0.00099 0.00000 -0.02277 -0.02268 0.79570 D37 1.20394 -0.00078 0.00000 -0.02657 -0.02661 1.17733 D38 0.16949 -0.00125 0.00000 -0.04456 -0.04480 0.12468 D39 2.98353 0.00116 0.00000 0.03719 0.03725 3.02078 D40 -2.04262 -0.00058 0.00000 -0.01290 -0.01287 -2.05549 D41 -1.65706 -0.00037 0.00000 -0.01670 -0.01680 -1.67386 D42 2.23460 -0.00016 0.00000 -0.01680 -0.01659 2.21801 D43 -1.23454 0.00226 0.00000 0.06495 0.06546 -1.16908 D44 0.02249 0.00052 0.00000 0.01487 0.01534 0.03784 D45 0.40805 0.00072 0.00000 0.01107 0.01141 0.41947 D46 1.88062 -0.00071 0.00000 -0.02747 -0.02736 1.85326 D47 -1.58852 0.00171 0.00000 0.05428 0.05469 -1.53383 D48 -0.33149 -0.00003 0.00000 0.00420 0.00458 -0.32691 D49 0.05407 0.00018 0.00000 0.00040 0.00065 0.05471 D50 -2.45310 0.00027 0.00000 0.00879 0.00884 -2.44426 D51 -1.43163 0.00057 0.00000 0.01452 0.01438 -1.41725 D52 -1.99292 0.00004 0.00000 0.00076 0.00035 -1.99258 D53 2.14457 0.00012 0.00000 -0.00090 -0.00112 2.14345 D54 1.64108 -0.00080 0.00000 -0.01883 -0.01897 1.62211 D55 2.66256 -0.00050 0.00000 -0.01310 -0.01344 2.64912 D56 2.10126 -0.00104 0.00000 -0.02686 -0.02747 2.07379 D57 -0.04443 -0.00096 0.00000 -0.02852 -0.02894 -0.07337 D58 2.08331 -0.00024 0.00000 -0.00123 -0.00093 2.08238 D59 3.10479 0.00006 0.00000 0.00450 0.00460 3.10939 D60 2.54349 -0.00048 0.00000 -0.00926 -0.00943 2.53406 D61 0.39780 -0.00040 0.00000 -0.01092 -0.01090 0.38690 D62 2.52911 -0.00059 0.00000 -0.00838 -0.00814 2.52097 D63 -2.73260 -0.00029 0.00000 -0.00265 -0.00260 -2.73521 D64 2.98929 -0.00082 0.00000 -0.01641 -0.01664 2.97265 D65 0.84360 -0.00075 0.00000 -0.01807 -0.01811 0.82549 D66 0.88824 -0.00236 0.00000 -0.04989 -0.05055 0.83769 D67 -2.70391 -0.00045 0.00000 -0.01343 -0.01333 -2.71724 D68 -1.69372 -0.00063 0.00000 -0.01710 -0.01700 -1.71072 D69 -0.04185 -0.00087 0.00000 -0.02562 -0.02517 -0.06702 D70 -2.17688 -0.00055 0.00000 -0.01987 -0.01961 -2.19649 D71 1.46947 0.00032 0.00000 0.01140 0.01144 1.48091 D72 2.47966 0.00014 0.00000 0.00773 0.00777 2.48743 D73 -2.15165 -0.00010 0.00000 -0.00079 -0.00040 -2.15205 D74 1.99650 0.00022 0.00000 0.00496 0.00516 2.00166 D75 -3.08871 0.00031 0.00000 0.00644 0.00636 -3.08235 D76 -2.07852 0.00013 0.00000 0.00276 0.00269 -2.07584 D77 -0.42665 -0.00011 0.00000 -0.00575 -0.00548 -0.43213 D78 -2.56168 0.00021 0.00000 0.00000 0.00008 -2.56160 D79 2.73138 0.00017 0.00000 0.00050 0.00067 2.73204 D80 -2.54162 -0.00002 0.00000 -0.00317 -0.00301 -2.54463 D81 -0.88974 -0.00025 0.00000 -0.01169 -0.01118 -0.90092 D82 -3.02477 0.00006 0.00000 -0.00594 -0.00562 -3.03039 D83 -0.42688 -0.00011 0.00000 -0.00584 -0.00558 -0.43245 D84 -0.89035 -0.00027 0.00000 -0.01187 -0.01137 -0.90172 D85 -0.04218 -0.00087 0.00000 -0.02573 -0.02527 -0.06745 D86 -2.15193 -0.00011 0.00000 -0.00089 -0.00050 -2.15243 D87 -2.56108 0.00020 0.00000 -0.00038 -0.00030 -2.56138 D88 -3.02455 0.00004 0.00000 -0.00641 -0.00610 -3.03065 D89 -2.17638 -0.00056 0.00000 -0.02027 -0.02000 -2.19638 D90 1.99705 0.00020 0.00000 0.00456 0.00477 2.00182 D91 -3.08836 0.00031 0.00000 0.00623 0.00615 -3.08221 D92 2.73135 0.00015 0.00000 0.00020 0.00036 2.73171 D93 -2.70367 -0.00045 0.00000 -0.01366 -0.01354 -2.71721 D94 1.46977 0.00031 0.00000 0.01118 0.01122 1.48099 D95 -2.07862 0.00015 0.00000 0.00247 0.00240 -2.07622 D96 -2.54209 -0.00001 0.00000 -0.00356 -0.00340 -2.54549 D97 -1.69392 -0.00061 0.00000 -0.01742 -0.01730 -1.71122 D98 2.47951 0.00015 0.00000 0.00742 0.00747 2.48698 D99 2.00132 -0.00043 0.00000 -0.01245 -0.01261 1.98871 D100 0.99382 0.00078 0.00000 0.02865 0.02868 1.02250 D101 -0.39189 -0.00019 0.00000 0.00045 -0.00014 -0.39203 D102 -0.05820 -0.00021 0.00000 -0.00372 -0.00420 -0.06240 D103 1.59445 -0.00061 0.00000 -0.01981 -0.01988 1.57457 D104 -1.26854 -0.00031 0.00000 -0.01232 -0.01252 -1.28106 D105 0.02070 0.00044 0.00000 0.01268 0.01248 0.03318 D106 0.35440 0.00042 0.00000 0.00851 0.00841 0.36281 D107 2.00705 0.00002 0.00000 -0.00758 -0.00726 1.99978 D108 -0.85595 0.00032 0.00000 -0.00010 0.00009 -0.85585 D109 1.44236 0.00234 0.00000 0.07420 0.07295 1.51531 D110 1.77605 0.00232 0.00000 0.07003 0.06889 1.84494 D111 -2.85449 0.00192 0.00000 0.05395 0.05321 -2.80128 D112 0.56571 0.00222 0.00000 0.06143 0.06057 0.62627 D113 -2.33219 -0.00204 0.00000 -0.04805 -0.04749 -2.37968 D114 -1.99850 -0.00207 0.00000 -0.05222 -0.05155 -2.05005 D115 -0.34585 -0.00246 0.00000 -0.06831 -0.06723 -0.41308 D116 3.07434 -0.00217 0.00000 -0.06083 -0.05987 3.01447 D117 0.02231 0.00051 0.00000 0.01479 0.01527 0.03758 D118 0.40773 0.00072 0.00000 0.01114 0.01148 0.41921 D119 2.23646 -0.00017 0.00000 -0.01689 -0.01668 2.21978 D120 -1.23148 0.00225 0.00000 0.06512 0.06565 -1.16583 D121 -0.33205 -0.00004 0.00000 0.00402 0.00438 -0.32766 D122 0.05338 0.00016 0.00000 0.00037 0.00059 0.05397 D123 1.88211 -0.00073 0.00000 -0.02767 -0.02757 1.85454 D124 -1.58584 0.00170 0.00000 0.05434 0.05477 -1.53107 D125 0.81724 -0.00099 0.00000 -0.02308 -0.02299 0.79425 D126 1.20266 -0.00079 0.00000 -0.02672 -0.02678 1.17588 D127 3.03139 -0.00168 0.00000 -0.05476 -0.05493 2.97645 D128 -0.43655 0.00074 0.00000 0.02725 0.02740 -0.40916 D129 -2.04300 -0.00060 0.00000 -0.01321 -0.01318 -2.05618 D130 -1.65758 -0.00039 0.00000 -0.01686 -0.01697 -1.67455 D131 0.17115 -0.00128 0.00000 -0.04489 -0.04513 0.12602 D132 2.98640 0.00114 0.00000 0.03712 0.03720 3.02360 Item Value Threshold Converged? Maximum Force 0.008676 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.117593 0.001800 NO RMS Displacement 0.013610 0.001200 NO Predicted change in Energy=-1.498716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920449 1.220687 0.239071 2 1 0 0.866222 1.285693 1.315756 3 1 0 1.284956 2.130924 -0.219456 4 6 0 1.431488 -0.028637 -0.306228 5 1 0 1.795247 -0.008784 -1.318799 6 6 0 1.171630 -1.200928 0.260640 7 1 0 1.417865 -2.127723 -0.216340 8 1 0 0.913877 -1.270165 1.298695 9 6 0 -0.920920 1.219782 -0.239223 10 1 0 -0.863363 1.288609 -1.315287 11 1 0 -1.286194 2.129983 0.219080 12 6 0 -1.432721 -0.029119 0.305853 13 1 0 -1.797364 -0.009079 1.318003 14 6 0 -1.171540 -1.201226 -0.260714 15 1 0 -1.418712 -2.128107 0.215733 16 1 0 -0.910184 -1.272291 -1.297590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080008 0.000000 3 H 1.082425 1.801840 0.000000 4 C 1.455789 2.162827 2.166265 0.000000 5 H 2.168832 3.078902 2.459127 1.076111 0.000000 6 C 2.434702 2.718423 3.368170 1.327829 2.074785 7 H 3.415650 3.781935 4.260721 2.101053 2.418209 8 H 2.706879 2.556359 3.742979 2.094061 3.036309 9 C 1.902473 2.369848 2.386725 2.663994 3.170556 10 H 2.366986 3.148628 2.554528 2.831903 2.958285 11 H 2.386732 2.558988 2.608280 3.510183 4.053971 12 C 2.665311 2.834391 3.511054 2.928880 3.613819 13 H 3.172211 2.961610 4.055131 3.614415 4.456409 14 C 3.239115 3.580851 4.139963 2.855309 3.367979 15 H 4.084928 4.252647 5.063453 3.578248 4.144376 16 H 3.453618 4.065523 4.190809 2.830707 2.986010 6 7 8 9 10 6 C 0.000000 7 H 1.071023 0.000000 8 H 1.071816 1.812385 0.000000 9 C 3.238590 4.083653 3.454202 0.000000 10 H 3.580856 4.252412 4.066793 1.079798 0.000000 11 H 4.139757 5.062566 4.191287 1.082558 1.800272 12 C 2.856190 3.578081 2.834158 1.455611 2.165334 13 H 3.369487 4.144943 2.990241 2.168688 3.080677 14 C 2.400469 2.750524 2.604894 2.434040 2.721466 15 H 2.751645 2.869295 2.711059 3.415134 3.785021 16 H 2.601369 2.705675 3.172995 2.707523 2.561389 11 12 13 14 15 11 H 0.000000 12 C 2.165807 0.000000 13 H 2.458559 1.076017 0.000000 14 C 3.367536 1.327799 2.074902 0.000000 15 H 4.260153 2.100969 2.418400 1.071076 0.000000 16 H 3.743947 2.095126 3.037124 1.071666 1.811400 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 0.920694 1.222003 0.242910 2 1 0 0.862180 1.287021 1.319370 3 1 0 1.287837 2.131938 -0.214109 4 6 0 1.432848 -0.027746 -0.300366 5 1 0 1.800707 -0.008176 -1.311460 6 6 0 1.169689 -1.199829 0.265406 7 1 0 1.417044 -2.126822 -0.210609 8 1 0 0.907689 -1.268877 1.302410 9 6 0 -0.918729 1.222708 -0.242810 10 1 0 -0.856770 1.291520 -1.318631 11 1 0 -1.285061 2.133210 0.214048 12 6 0 -1.433807 -0.025766 0.300152 13 1 0 -1.802515 -0.005443 1.310822 14 6 0 -1.171357 -1.198081 -0.265399 15 1 0 -1.421253 -2.124763 0.210013 16 1 0 -0.905881 -1.269339 -1.301215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499370 3.7321211 2.3523693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5144194947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.639349795 A.U. after 11 cycles Convg = 0.4524D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047208644 0.003153342 -0.011864661 2 1 0.003359166 -0.000143206 -0.001640290 3 1 0.001404226 -0.003068169 0.003249919 4 6 -0.000748862 0.003526947 -0.004824613 5 1 0.000278947 0.001129797 0.000081904 6 6 0.023676303 -0.002495237 0.009214489 7 1 0.001142603 -0.001668136 -0.001458789 8 1 -0.004694665 -0.000523545 -0.001214339 9 6 0.047344110 0.004058683 0.012298282 10 1 -0.003635666 -0.000608487 0.001461279 11 1 -0.001356105 -0.003122228 -0.003164767 12 6 0.001027292 0.003464706 0.004299265 13 1 -0.000381387 0.001141306 -0.000103779 14 6 -0.023600245 -0.002925845 -0.008983609 15 1 -0.001123808 -0.001644152 0.001537498 16 1 0.004516735 -0.000275775 0.001112213 ------------------------------------------------------------------- Cartesian Forces: Max 0.047344110 RMS 0.011445934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009808446 RMS 0.001607634 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 DE= -1.37D-02 DEPred=-1.50D-02 R= 9.15D-01 SS= 1.41D+00 RLast= 6.04D-01 DXNew= 8.4853D-01 1.8129D+00 Trust test= 9.15D-01 RLast= 6.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00647 0.00492 0.01740 0.01869 0.02051 Eigenvalues --- 0.02447 0.03332 0.03514 0.03843 0.03977 Eigenvalues --- 0.04045 0.04192 0.04408 0.04570 0.04829 Eigenvalues --- 0.05269 0.05426 0.05526 0.06004 0.06249 Eigenvalues --- 0.06384 0.06795 0.07022 0.09449 0.09788 Eigenvalues --- 0.10299 0.10705 0.12385 0.24286 0.24466 Eigenvalues --- 0.25975 0.26115 0.26861 0.28413 0.29042 Eigenvalues --- 0.29229 0.31417 0.31514 0.33067 0.33476 Eigenvalues --- 0.36483 0.36484 RFO step: Lambda=-2.73105338D-02 EMin=-6.47106316D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.01980734 RMS(Int)= 0.00877681 Iteration 2 RMS(Cart)= 0.00398381 RMS(Int)= 0.00170396 Iteration 3 RMS(Cart)= 0.00002121 RMS(Int)= 0.00170372 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00170372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04092 0.00066 0.00000 0.01086 0.01293 2.05385 R2 2.04549 0.00009 0.00000 0.00766 0.00803 2.05352 R3 2.75104 0.00203 0.00000 0.08656 0.08528 2.83632 R4 3.59515 -0.00981 0.00000 -0.39110 -0.39269 3.20246 R5 4.47296 -0.00434 0.00000 -0.19025 -0.19110 4.28186 R6 4.51027 -0.00616 0.00000 -0.25692 -0.25676 4.25351 R7 5.03671 -0.00421 0.00000 -0.16517 -0.16630 4.87041 R8 4.47836 -0.00431 0.00000 -0.18898 -0.18978 4.28858 R9 5.35622 -0.00081 0.00000 -0.02753 -0.02634 5.32988 R10 4.51026 -0.00617 0.00000 -0.25694 -0.25667 4.25358 R11 2.03356 0.00004 0.00000 0.00022 0.00022 2.03377 R12 2.50923 0.00316 0.00000 -0.02491 -0.02532 2.48392 R13 5.03422 -0.00418 0.00000 -0.16516 -0.16646 4.86776 R14 5.35152 -0.00088 0.00000 -0.02928 -0.02808 5.32344 R15 5.39575 0.00264 0.00000 0.07912 0.07897 5.47473 R16 5.34926 0.00003 0.00000 -0.02473 -0.02340 5.32586 R17 2.02394 0.00093 0.00000 0.00143 0.00140 2.02534 R18 2.02544 0.00017 0.00000 0.00027 0.00088 2.02632 R19 5.39742 0.00262 0.00000 0.07969 0.07950 5.47692 R20 4.53623 0.00392 0.00000 0.21015 0.20965 4.74588 R21 5.19986 0.00351 0.00000 0.17306 0.17311 5.37296 R22 4.91588 0.00143 0.00000 0.07801 0.07766 4.99353 R23 5.19774 0.00351 0.00000 0.17302 0.17306 5.37079 R24 5.35578 0.00004 0.00000 -0.02388 -0.02255 5.33323 R25 4.92254 0.00142 0.00000 0.07887 0.07853 5.00106 R26 2.04052 0.00060 0.00000 0.01077 0.01275 2.05327 R27 2.04574 0.00005 0.00000 0.00753 0.00803 2.05377 R28 2.75071 0.00210 0.00000 0.08663 0.08520 2.83591 R29 2.03338 0.00005 0.00000 0.00019 0.00019 2.03357 R30 2.50918 0.00318 0.00000 -0.02485 -0.02529 2.48389 R31 2.02404 0.00092 0.00000 0.00147 0.00143 2.02547 R32 2.02516 0.00016 0.00000 0.00023 0.00080 2.02596 A1 1.96991 -0.00050 0.00000 -0.03343 -0.04484 1.92507 A2 2.02940 -0.00182 0.00000 -0.05940 -0.06519 1.96422 A3 2.23330 0.00299 0.00000 0.11123 0.11223 2.34554 A4 1.50976 0.00216 0.00000 0.07583 0.07685 1.58661 A5 2.03172 -0.00164 0.00000 -0.05523 -0.05958 1.97214 A6 1.52225 0.00141 0.00000 0.04371 0.04495 1.56720 A7 1.55821 0.00147 0.00000 0.04565 0.04610 1.60432 A8 2.34935 0.00239 0.00000 0.08715 0.08849 2.43784 A9 2.27623 0.00190 0.00000 0.07820 0.07804 2.35426 A10 1.48760 0.00096 0.00000 0.03487 0.03461 1.52221 A11 0.77676 0.00098 0.00000 0.03564 0.03449 0.81125 A12 0.88220 0.00086 0.00000 0.03791 0.03746 0.91967 A13 0.87966 0.00096 0.00000 0.04311 0.04312 0.92278 A14 2.04349 -0.00028 0.00000 -0.01317 -0.01378 2.02970 A15 2.12827 0.00003 0.00000 -0.00146 -0.00007 2.12820 A16 1.59723 -0.00096 0.00000 -0.06411 -0.06416 1.53308 A17 1.79038 -0.00090 0.00000 -0.06016 -0.06024 1.73014 A18 2.07618 0.00018 0.00000 0.01181 0.01104 2.08723 A19 1.88969 0.00007 0.00000 -0.00261 -0.00331 1.88638 A20 1.50080 -0.00005 0.00000 -0.00545 -0.00469 1.49611 A21 1.90788 0.00013 0.00000 0.00837 0.00767 1.91555 A22 1.52898 0.00022 0.00000 0.01125 0.01129 1.54027 A23 1.80306 0.00147 0.00000 0.06118 0.06011 1.86317 A24 1.98689 0.00103 0.00000 0.05182 0.05022 2.03711 A25 0.91099 0.00105 0.00000 0.01629 0.01559 0.92658 A26 1.02887 0.00129 0.00000 0.02672 0.02600 1.05488 A27 0.99791 0.00028 0.00000 -0.00317 -0.00487 0.99304 A28 0.93876 0.00056 0.00000 0.00776 0.00662 0.94538 A29 2.12805 0.00050 0.00000 0.01345 0.01231 2.14036 A30 2.11479 -0.00007 0.00000 0.01178 0.00781 2.12260 A31 1.39285 -0.00151 0.00000 -0.03502 -0.03471 1.35814 A32 2.06547 -0.00130 0.00000 -0.05747 -0.05680 2.00867 A33 2.01608 0.00021 0.00000 0.00237 -0.00043 2.01564 A34 2.17938 0.00014 0.00000 -0.02282 -0.02313 2.15625 A35 1.48829 -0.00029 0.00000 -0.00585 -0.00604 1.48225 A36 1.46408 -0.00019 0.00000 -0.00815 -0.00805 1.45603 A37 1.33631 -0.00105 0.00000 -0.05130 -0.05136 1.28494 A38 1.96699 -0.00129 0.00000 -0.06866 -0.06868 1.89832 A39 0.76718 0.00039 0.00000 -0.01984 -0.01985 0.74732 A40 0.78275 0.00025 0.00000 -0.01458 -0.01521 0.76754 A41 0.68821 -0.00013 0.00000 -0.01848 -0.01875 0.66946 A42 0.77699 0.00097 0.00000 0.03537 0.03422 0.81121 A43 0.88100 0.00087 0.00000 0.03762 0.03707 0.91808 A44 2.22927 0.00298 0.00000 0.10981 0.11062 2.33989 A45 1.52406 0.00139 0.00000 0.04409 0.04543 1.56949 A46 0.88017 0.00095 0.00000 0.04316 0.04322 0.92339 A47 1.50541 0.00218 0.00000 0.07482 0.07564 1.58105 A48 1.55817 0.00148 0.00000 0.04568 0.04605 1.60422 A49 2.27760 0.00188 0.00000 0.07828 0.07823 2.35583 A50 2.34986 0.00239 0.00000 0.08729 0.08862 2.43848 A51 1.48853 0.00094 0.00000 0.03485 0.03467 1.52320 A52 1.96739 -0.00041 0.00000 -0.03274 -0.04430 1.92309 A53 2.03376 -0.00189 0.00000 -0.05923 -0.06458 1.96918 A54 2.03110 -0.00163 0.00000 -0.05514 -0.05958 1.97152 A55 0.91087 0.00103 0.00000 0.01616 0.01549 0.92637 A56 1.02758 0.00129 0.00000 0.02632 0.02566 1.05324 A57 1.89023 0.00008 0.00000 -0.00235 -0.00307 1.88716 A58 1.80244 0.00146 0.00000 0.06097 0.05996 1.86239 A59 0.99606 0.00029 0.00000 -0.00355 -0.00535 0.99071 A60 0.93571 0.00059 0.00000 0.00714 0.00593 0.94164 A61 1.50181 -0.00004 0.00000 -0.00488 -0.00408 1.49773 A62 1.98447 0.00104 0.00000 0.05124 0.04956 2.03403 A63 1.59628 -0.00096 0.00000 -0.06415 -0.06425 1.53202 A64 1.90872 0.00014 0.00000 0.00888 0.00819 1.91691 A65 1.78827 -0.00088 0.00000 -0.06050 -0.06060 1.72767 A66 1.53000 0.00022 0.00000 0.01170 0.01172 1.54173 A67 2.04363 -0.00029 0.00000 -0.01339 -0.01392 2.02971 A68 2.12756 0.00005 0.00000 -0.00127 0.00006 2.12762 A69 2.07655 0.00017 0.00000 0.01187 0.01108 2.08763 A70 0.76749 0.00039 0.00000 -0.01976 -0.01978 0.74771 A71 0.78211 0.00026 0.00000 -0.01461 -0.01522 0.76689 A72 1.39348 -0.00152 0.00000 -0.03481 -0.03452 1.35896 A73 2.18078 0.00014 0.00000 -0.02280 -0.02311 2.15767 A74 0.68842 -0.00014 0.00000 -0.01843 -0.01871 0.66971 A75 2.06649 -0.00131 0.00000 -0.05726 -0.05661 2.00989 A76 1.48929 -0.00029 0.00000 -0.00583 -0.00602 1.48327 A77 1.33222 -0.00102 0.00000 -0.05167 -0.05171 1.28051 A78 1.46616 -0.00021 0.00000 -0.00814 -0.00806 1.45810 A79 1.96299 -0.00127 0.00000 -0.06896 -0.06896 1.89402 A80 2.12787 0.00050 0.00000 0.01321 0.01207 2.13994 A81 2.11689 -0.00014 0.00000 0.01206 0.00800 2.12489 A82 2.01450 0.00028 0.00000 0.00218 -0.00056 2.01393 D1 -2.80055 0.00234 0.00000 0.08646 0.08370 -2.71684 D2 0.62630 0.00261 0.00000 0.09573 0.09282 0.71912 D3 1.51650 0.00281 0.00000 0.11626 0.11229 1.62879 D4 1.84577 0.00264 0.00000 0.10861 0.10483 1.95060 D5 -0.41281 -0.00282 0.00000 -0.11297 -0.10938 -0.52219 D6 3.01403 -0.00256 0.00000 -0.10370 -0.10026 2.91377 D7 -2.37895 -0.00236 0.00000 -0.08317 -0.08079 -2.45974 D8 -2.04968 -0.00253 0.00000 -0.09083 -0.08825 -2.13793 D9 1.57437 -0.00060 0.00000 -0.03142 -0.03179 1.54259 D10 -1.28197 -0.00034 0.00000 -0.02215 -0.02267 -1.30464 D11 -0.39176 -0.00014 0.00000 -0.00161 -0.00320 -0.39496 D12 -0.06249 -0.00031 0.00000 -0.00927 -0.01066 -0.07315 D13 1.99910 -0.00004 0.00000 -0.00973 -0.00875 1.99034 D14 -0.85724 0.00022 0.00000 -0.00046 0.00036 -0.85688 D15 0.03296 0.00042 0.00000 0.02008 0.01983 0.05279 D16 0.36223 0.00025 0.00000 0.01242 0.01237 0.37461 D17 2.53391 -0.00019 0.00000 -0.01149 -0.01174 2.52217 D18 2.97289 -0.00074 0.00000 -0.02494 -0.02542 2.94748 D19 -1.99207 0.00013 0.00000 0.00467 0.00373 -1.98833 D20 2.07394 -0.00099 0.00000 -0.04424 -0.04583 2.02811 D21 0.38713 -0.00010 0.00000 -0.01465 -0.01471 0.37242 D22 0.82611 -0.00065 0.00000 -0.02810 -0.02839 0.79773 D23 2.14434 0.00022 0.00000 0.00151 0.00076 2.14510 D24 -0.07284 -0.00090 0.00000 -0.04740 -0.04879 -0.12164 D25 2.08302 -0.00008 0.00000 -0.00186 -0.00074 2.08228 D26 2.52201 -0.00063 0.00000 -0.01532 -0.01441 2.50759 D27 -2.44296 0.00024 0.00000 0.01429 0.01474 -2.42822 D28 1.62305 -0.00088 0.00000 -0.03462 -0.03482 1.58822 D29 3.10939 0.00043 0.00000 0.00956 0.00972 3.11911 D30 -2.73482 -0.00012 0.00000 -0.00389 -0.00395 -2.73877 D31 -1.41659 0.00074 0.00000 0.02572 0.02520 -1.39139 D32 2.64941 -0.00037 0.00000 -0.02319 -0.02436 2.62505 D33 2.05563 0.00127 0.00000 0.03549 0.03512 2.09075 D34 2.97587 -0.00187 0.00000 -0.08539 -0.08587 2.89001 D35 -0.41121 0.00137 0.00000 0.05228 0.05221 -0.35901 D36 0.79570 -0.00118 0.00000 -0.03875 -0.03865 0.75706 D37 1.17733 -0.00082 0.00000 -0.04283 -0.04302 1.13431 D38 0.12468 -0.00152 0.00000 -0.07198 -0.07249 0.05220 D39 3.02078 0.00172 0.00000 0.06570 0.06558 3.08637 D40 -2.05549 -0.00084 0.00000 -0.02533 -0.02527 -2.08076 D41 -1.67386 -0.00048 0.00000 -0.02942 -0.02964 -1.70351 D42 2.21801 -0.00019 0.00000 -0.02095 -0.02024 2.19778 D43 -1.16908 0.00306 0.00000 0.11672 0.11784 -1.05124 D44 0.03784 0.00050 0.00000 0.02569 0.02698 0.06482 D45 0.41947 0.00086 0.00000 0.02161 0.02261 0.44208 D46 1.85326 -0.00084 0.00000 -0.03985 -0.03936 1.81390 D47 -1.53383 0.00240 0.00000 0.09782 0.09871 -1.43512 D48 -0.32691 -0.00016 0.00000 0.00679 0.00786 -0.31905 D49 0.05471 0.00020 0.00000 0.00271 0.00348 0.05820 D50 -2.44426 0.00024 0.00000 0.01408 0.01447 -2.42979 D51 -1.41725 0.00074 0.00000 0.02521 0.02465 -1.39260 D52 -1.99258 0.00011 0.00000 0.00434 0.00341 -1.98917 D53 2.14345 0.00020 0.00000 0.00081 0.00006 2.14351 D54 1.62211 -0.00088 0.00000 -0.03470 -0.03495 1.58716 D55 2.64912 -0.00039 0.00000 -0.02358 -0.02477 2.62435 D56 2.07379 -0.00102 0.00000 -0.04444 -0.04601 2.02778 D57 -0.07337 -0.00092 0.00000 -0.04797 -0.04936 -0.12273 D58 2.08238 -0.00007 0.00000 -0.00162 -0.00052 2.08186 D59 3.10939 0.00042 0.00000 0.00950 0.00966 3.11904 D60 2.53406 -0.00021 0.00000 -0.01136 -0.01158 2.52248 D61 0.38690 -0.00011 0.00000 -0.01489 -0.01493 0.37196 D62 2.52097 -0.00062 0.00000 -0.01530 -0.01442 2.50655 D63 -2.73521 -0.00013 0.00000 -0.00417 -0.00424 -2.73944 D64 2.97265 -0.00075 0.00000 -0.02504 -0.02548 2.94717 D65 0.82549 -0.00066 0.00000 -0.02857 -0.02883 0.79666 D66 0.83769 -0.00264 0.00000 -0.08824 -0.08938 0.74831 D67 -2.71724 -0.00009 0.00000 -0.01767 -0.01756 -2.73480 D68 -1.71072 -0.00066 0.00000 -0.02680 -0.02680 -1.73752 D69 -0.06702 -0.00074 0.00000 -0.03995 -0.03888 -0.10590 D70 -2.19649 -0.00031 0.00000 -0.02640 -0.02586 -2.22235 D71 1.48091 0.00059 0.00000 0.02146 0.02156 1.50247 D72 2.48743 0.00001 0.00000 0.01233 0.01232 2.49974 D73 -2.15205 -0.00006 0.00000 -0.00082 0.00023 -2.15182 D74 2.00166 0.00037 0.00000 0.01273 0.01325 2.01492 D75 -3.08235 0.00084 0.00000 0.01584 0.01564 -3.06671 D76 -2.07584 0.00026 0.00000 0.00672 0.00640 -2.06944 D77 -0.43213 0.00019 0.00000 -0.00644 -0.00569 -0.43782 D78 -2.56160 0.00062 0.00000 0.00711 0.00733 -2.55426 D79 2.73204 0.00058 0.00000 0.00573 0.00623 2.73828 D80 -2.54463 0.00001 0.00000 -0.00339 -0.00301 -2.54763 D81 -0.90092 -0.00006 0.00000 -0.01654 -0.01509 -0.91601 D82 -3.03039 0.00036 0.00000 -0.00300 -0.00207 -3.03246 D83 -0.43245 0.00019 0.00000 -0.00677 -0.00603 -0.43848 D84 -0.90172 -0.00007 0.00000 -0.01675 -0.01531 -0.91703 D85 -0.06745 -0.00075 0.00000 -0.04041 -0.03930 -0.10675 D86 -2.15243 -0.00007 0.00000 -0.00110 -0.00003 -2.15246 D87 -2.56138 0.00061 0.00000 0.00648 0.00669 -2.55469 D88 -3.03065 0.00035 0.00000 -0.00349 -0.00259 -3.03324 D89 -2.19638 -0.00033 0.00000 -0.02715 -0.02658 -2.22296 D90 2.00182 0.00036 0.00000 0.01215 0.01269 2.01451 D91 -3.08221 0.00083 0.00000 0.01541 0.01520 -3.06702 D92 2.73171 0.00058 0.00000 0.00543 0.00592 2.73762 D93 -2.71721 -0.00011 0.00000 -0.01823 -0.01808 -2.73529 D94 1.48099 0.00058 0.00000 0.02108 0.02119 1.50219 D95 -2.07622 0.00028 0.00000 0.00621 0.00589 -2.07033 D96 -2.54549 0.00003 0.00000 -0.00376 -0.00339 -2.54888 D97 -1.71122 -0.00066 0.00000 -0.02742 -0.02738 -1.73860 D98 2.48698 0.00003 0.00000 0.01188 0.01189 2.49887 D99 1.98871 -0.00045 0.00000 -0.02038 -0.02090 1.96781 D100 1.02250 0.00092 0.00000 0.04732 0.04769 1.07019 D101 -0.39203 -0.00011 0.00000 -0.00132 -0.00302 -0.39505 D102 -0.06240 -0.00028 0.00000 -0.00874 -0.01025 -0.07265 D103 1.57457 -0.00057 0.00000 -0.03059 -0.03108 1.54350 D104 -1.28106 -0.00031 0.00000 -0.02147 -0.02209 -1.30315 D105 0.03318 0.00043 0.00000 0.02031 0.02005 0.05323 D106 0.36281 0.00026 0.00000 0.01288 0.01282 0.37564 D107 1.99978 -0.00002 0.00000 -0.00896 -0.00800 1.99178 D108 -0.85585 0.00023 0.00000 0.00016 0.00099 -0.85487 D109 1.51531 0.00278 0.00000 0.11580 0.11193 1.62724 D110 1.84494 0.00261 0.00000 0.10837 0.10470 1.94964 D111 -2.80128 0.00233 0.00000 0.08653 0.08388 -2.71740 D112 0.62627 0.00258 0.00000 0.09565 0.09287 0.71914 D113 -2.37968 -0.00234 0.00000 -0.08308 -0.08073 -2.46040 D114 -2.05005 -0.00251 0.00000 -0.09051 -0.08795 -2.13800 D115 -0.41308 -0.00279 0.00000 -0.11236 -0.10878 -0.52186 D116 3.01447 -0.00254 0.00000 -0.10324 -0.09979 2.91468 D117 0.03758 0.00048 0.00000 0.02540 0.02669 0.06427 D118 0.41921 0.00085 0.00000 0.02146 0.02245 0.44166 D119 2.21978 -0.00020 0.00000 -0.02115 -0.02042 2.19937 D120 -1.16583 0.00305 0.00000 0.11688 0.11804 -1.04779 D121 -0.32766 -0.00017 0.00000 0.00662 0.00766 -0.32001 D122 0.05397 0.00020 0.00000 0.00268 0.00341 0.05738 D123 1.85454 -0.00085 0.00000 -0.03993 -0.03945 1.81509 D124 -1.53107 0.00239 0.00000 0.09810 0.09900 -1.43207 D125 0.79425 -0.00119 0.00000 -0.03918 -0.03910 0.75515 D126 1.17588 -0.00083 0.00000 -0.04312 -0.04334 1.13254 D127 2.97645 -0.00188 0.00000 -0.08573 -0.08621 2.89025 D128 -0.40916 0.00137 0.00000 0.05230 0.05225 -0.35691 D129 -2.05618 -0.00086 0.00000 -0.02587 -0.02581 -2.08199 D130 -1.67455 -0.00050 0.00000 -0.02980 -0.03006 -1.70460 D131 0.12602 -0.00154 0.00000 -0.07241 -0.07292 0.05310 D132 3.02360 0.00170 0.00000 0.06562 0.06553 3.08913 Item Value Threshold Converged? Maximum Force 0.009808 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.195491 0.001800 NO RMS Displacement 0.022702 0.001200 NO Predicted change in Energy=-2.737576D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816999 1.228851 0.223528 2 1 0 0.855935 1.284859 1.308234 3 1 0 1.246765 2.124995 -0.215893 4 6 0 1.425519 -0.035381 -0.309548 5 1 0 1.790787 0.001037 -1.321237 6 6 0 1.226979 -1.199666 0.267301 7 1 0 1.458448 -2.129504 -0.212801 8 1 0 0.911826 -1.274069 1.289520 9 6 0 -0.817656 1.227968 -0.223473 10 1 0 -0.852021 1.288266 -1.307799 11 1 0 -1.248198 2.123985 0.215774 12 6 0 -1.427033 -0.035883 0.308914 13 1 0 -1.793761 0.000807 1.319949 14 6 0 -1.226825 -1.200068 -0.267522 15 1 0 -1.459251 -2.129837 0.212412 16 1 0 -0.907780 -1.276741 -1.288165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086849 0.000000 3 H 1.086676 1.783688 0.000000 4 C 1.500917 2.164413 2.169781 0.000000 5 H 2.200475 3.071851 2.455390 1.076226 0.000000 6 C 2.463269 2.719206 3.359649 1.314432 2.069547 7 H 3.446794 3.786086 4.259763 2.096615 2.424518 8 H 2.722120 2.559607 3.732571 2.086923 3.035543 9 C 1.694671 2.269421 2.250900 2.575907 3.084546 10 H 2.265860 3.124221 2.509437 2.817044 2.939655 11 H 2.250858 2.514951 2.532030 3.476721 4.013071 12 C 2.577309 2.820451 3.477644 2.918827 3.607371 13 H 3.086470 2.944455 4.014447 3.608370 4.452511 14 C 3.212163 3.604963 4.144557 2.897101 3.414521 15 H 4.057366 4.268614 5.060589 3.602928 4.177973 16 H 3.396773 4.051392 4.166970 2.818324 2.985980 6 7 8 9 10 6 C 0.000000 7 H 1.071763 0.000000 8 H 1.072282 1.813156 0.000000 9 C 3.211666 4.056277 3.397123 0.000000 10 H 3.604579 4.268306 4.052503 1.086545 0.000000 11 H 4.144371 5.059820 4.167182 1.086808 1.782318 12 C 2.898259 3.602977 2.822225 1.500698 2.167434 13 H 3.416735 4.179045 2.991059 2.200195 3.074001 14 C 2.511412 2.842101 2.646447 2.462665 2.722950 15 H 2.843249 2.948521 2.741260 3.446229 3.789881 16 H 2.642463 2.735443 3.155223 2.723097 2.565688 11 12 13 14 15 11 H 0.000000 12 C 2.169259 0.000000 13 H 2.454532 1.076117 0.000000 14 C 3.359071 1.314416 2.069682 0.000000 15 H 4.259056 2.096424 2.424495 1.071835 0.000000 16 H 3.733986 2.088065 3.036339 1.072092 1.812078 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 0.816240 1.229722 0.230766 2 1 0 0.845712 1.285726 1.315770 3 1 0 1.250591 2.125495 -0.204888 4 6 0 1.428352 -0.035032 -0.296932 5 1 0 1.802505 0.001054 -1.305381 6 6 0 1.223788 -1.199136 0.278176 7 1 0 1.458679 -2.129179 -0.199861 8 1 0 0.899623 -1.273248 1.297594 9 6 0 -0.814435 1.230195 -0.230550 10 1 0 -0.839242 1.290493 -1.315136 11 1 0 -1.248061 2.126583 0.204890 12 6 0 -1.429512 -0.033132 0.296499 13 1 0 -1.805059 0.003891 1.304279 14 6 0 -1.225233 -1.197499 -0.278139 15 1 0 -1.462635 -2.127061 0.199757 16 1 0 -0.897316 -1.274465 -1.295944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5382912 3.7791351 2.3651674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2855466627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.660876043 A.U. after 11 cycles Convg = 0.6907D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022600380 -0.003285935 -0.009144467 2 1 -0.000675611 0.000338977 -0.004096762 3 1 0.000236406 -0.003017285 0.003491844 4 6 -0.005819851 0.012304679 -0.006831044 5 1 0.000843078 0.000737276 0.000270459 6 6 0.022340114 -0.005899970 0.011052490 7 1 0.004417674 -0.000867274 -0.000605013 8 1 -0.003584453 -0.000428873 -0.001591141 9 6 0.022898173 -0.002325531 0.009644944 10 1 0.000227890 -0.000154456 0.003895202 11 1 -0.000196142 -0.003055926 -0.003430903 12 6 0.006128482 0.012268238 0.006252809 13 1 -0.000939790 0.000747460 -0.000284554 14 6 -0.022278479 -0.006364149 -0.010740217 15 1 -0.004425583 -0.000841456 0.000655674 16 1 0.003428472 -0.000155774 0.001460678 ------------------------------------------------------------------- Cartesian Forces: Max 0.022898173 RMS 0.008093312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005073849 RMS 0.001292582 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= -2.15D-02 DEPred=-2.74D-02 R= 7.86D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0315D+00 Trust test= 7.86D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01137 0.01647 0.01869 0.02070 Eigenvalues --- 0.02331 0.03199 0.03297 0.03758 0.03892 Eigenvalues --- 0.04035 0.04166 0.04377 0.04407 0.04832 Eigenvalues --- 0.05293 0.05467 0.05554 0.06182 0.06251 Eigenvalues --- 0.06770 0.06934 0.07475 0.09355 0.09689 Eigenvalues --- 0.10547 0.11173 0.12467 0.23254 0.23953 Eigenvalues --- 0.25141 0.25373 0.27009 0.28359 0.29531 Eigenvalues --- 0.29777 0.30501 0.31492 0.33330 0.34269 Eigenvalues --- 0.36483 0.36485 RFO step: Lambda=-3.63853055D-03 EMin= 3.98384824D-03 Quartic linear search produced a step of 0.49848. Iteration 1 RMS(Cart)= 0.01831709 RMS(Int)= 0.00737267 Iteration 2 RMS(Cart)= 0.00423277 RMS(Int)= 0.00159349 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00159338 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05385 -0.00014 0.00644 -0.00264 0.00505 2.05890 R2 2.05352 -0.00146 0.00400 -0.00353 0.00108 2.05460 R3 2.83632 -0.00257 0.04251 0.00568 0.04740 2.88372 R4 3.20246 -0.00488 -0.19575 0.01154 -0.18499 3.01748 R5 4.28186 -0.00316 -0.09526 -0.00917 -0.10495 4.17690 R6 4.25351 -0.00341 -0.12799 0.02180 -0.10625 4.14726 R7 4.87041 -0.00391 -0.08290 0.02920 -0.05484 4.81556 R8 4.28858 -0.00332 -0.09460 -0.01176 -0.10690 4.18168 R9 5.32988 -0.00228 -0.01313 -0.00472 -0.01644 5.31344 R10 4.25358 -0.00347 -0.12795 0.02051 -0.10738 4.14620 R11 2.03377 0.00006 0.00011 0.00184 0.00195 2.03572 R12 2.48392 0.00505 -0.01262 0.00892 -0.00367 2.48025 R13 4.86776 -0.00382 -0.08298 0.03079 -0.05352 4.81424 R14 5.32344 -0.00229 -0.01400 -0.00358 -0.01613 5.30731 R15 5.47473 0.00330 0.03937 0.12096 0.15933 5.63406 R16 5.32586 0.00067 -0.01166 0.03166 0.02091 5.34677 R17 2.02534 0.00057 0.00070 0.00273 0.00287 2.02821 R18 2.02632 -0.00048 0.00044 -0.00092 0.00075 2.02707 R19 5.47692 0.00328 0.03963 0.12194 0.16053 5.63745 R20 4.74588 0.00407 0.10451 0.20717 0.31117 5.05705 R21 5.37296 0.00436 0.08629 0.18713 0.27388 5.64684 R22 4.99353 0.00168 0.03871 0.10397 0.14240 5.13593 R23 5.37079 0.00435 0.08627 0.18704 0.27374 5.64453 R24 5.33323 0.00069 -0.01124 0.03321 0.02289 5.35613 R25 5.00106 0.00166 0.03914 0.10517 0.14402 5.14508 R26 2.05327 -0.00015 0.00636 -0.00221 0.00541 2.05869 R27 2.05377 -0.00155 0.00400 -0.00382 0.00089 2.05466 R28 2.83591 -0.00247 0.04247 0.00617 0.04771 2.88362 R29 2.03357 0.00008 0.00009 0.00189 0.00199 2.03555 R30 2.48389 0.00507 -0.01261 0.00868 -0.00393 2.47996 R31 2.02547 0.00056 0.00071 0.00273 0.00287 2.02835 R32 2.02596 -0.00047 0.00040 -0.00072 0.00090 2.02686 A1 1.92507 -0.00089 -0.02235 0.00147 -0.02917 1.89590 A2 1.96422 -0.00036 -0.03249 -0.00609 -0.04230 1.92191 A3 2.34554 0.00095 0.05595 -0.00943 0.04691 2.39245 A4 1.58661 0.00063 0.03831 -0.00065 0.03836 1.62497 A5 1.97214 -0.00170 -0.02970 0.00073 -0.03289 1.93925 A6 1.56720 0.00096 0.02241 0.01656 0.03985 1.60705 A7 1.60432 0.00142 0.02298 0.00062 0.02429 1.62860 A8 2.43784 0.00097 0.04411 0.00487 0.04969 2.48753 A9 2.35426 0.00109 0.03890 0.00479 0.04322 2.39748 A10 1.52221 0.00165 0.01725 0.01273 0.02971 1.55192 A11 0.81125 0.00010 0.01719 -0.00146 0.01470 0.82595 A12 0.91967 0.00001 0.01868 -0.00544 0.01262 0.93228 A13 0.92278 -0.00056 0.02150 -0.00482 0.01626 0.93905 A14 2.02970 0.00012 -0.00687 -0.00193 -0.00947 2.02023 A15 2.12820 0.00003 -0.00004 0.00440 0.00578 2.13398 A16 1.53308 -0.00038 -0.03198 -0.01436 -0.04629 1.48679 A17 1.73014 -0.00032 -0.03003 -0.01201 -0.04231 1.68783 A18 2.08723 -0.00009 0.00551 0.00642 0.01082 2.09805 A19 1.88638 0.00036 -0.00165 0.00325 0.00065 1.88703 A20 1.49611 0.00029 -0.00234 0.00421 0.00216 1.49828 A21 1.91555 -0.00001 0.00382 0.00381 0.00650 1.92204 A22 1.54027 0.00027 0.00563 0.01115 0.01689 1.55716 A23 1.86317 0.00064 0.02996 0.02151 0.05000 1.91317 A24 2.03711 0.00049 0.02503 0.02351 0.04723 2.08433 A25 0.92658 0.00038 0.00777 -0.01253 -0.00550 0.92108 A26 1.05488 0.00060 0.01296 -0.00738 0.00451 1.05938 A27 0.99304 -0.00006 -0.00243 -0.01645 -0.02024 0.97280 A28 0.94538 0.00028 0.00330 -0.00910 -0.00675 0.93863 A29 2.14036 0.00049 0.00614 0.00162 0.00513 2.14549 A30 2.12260 -0.00073 0.00389 -0.00065 -0.00390 2.11870 A31 1.35814 -0.00191 -0.01730 -0.02159 -0.03855 1.31959 A32 2.00867 -0.00156 -0.02832 -0.04502 -0.07210 1.93657 A33 2.01564 0.00046 -0.00022 0.00720 0.00207 2.01771 A34 2.15625 0.00093 -0.01153 -0.01217 -0.02396 2.13229 A35 1.48225 0.00031 -0.00301 0.00395 0.00042 1.48267 A36 1.45603 0.00044 -0.00401 0.00339 -0.00083 1.45520 A37 1.28494 -0.00074 -0.02560 -0.03401 -0.06044 1.22451 A38 1.89832 -0.00124 -0.03423 -0.05443 -0.08888 1.80944 A39 0.74732 0.00056 -0.00990 -0.01970 -0.02907 0.71825 A40 0.76754 0.00026 -0.00758 -0.01639 -0.02441 0.74313 A41 0.66946 -0.00033 -0.00935 -0.01944 -0.02892 0.64054 A42 0.81121 0.00008 0.01706 -0.00166 0.01438 0.82559 A43 0.91808 0.00008 0.01848 -0.00449 0.01336 0.93144 A44 2.33989 0.00109 0.05514 -0.00738 0.04811 2.38801 A45 1.56949 0.00090 0.02264 0.01594 0.03946 1.60895 A46 0.92339 -0.00059 0.02154 -0.00511 0.01607 0.93946 A47 1.58105 0.00082 0.03771 0.00185 0.04019 1.62124 A48 1.60422 0.00147 0.02295 0.00133 0.02490 1.62912 A49 2.35583 0.00103 0.03900 0.00406 0.04271 2.39854 A50 2.43848 0.00099 0.04418 0.00532 0.05019 2.48867 A51 1.52320 0.00160 0.01728 0.01210 0.02920 1.55240 A52 1.92309 -0.00069 -0.02208 0.00338 -0.02724 1.89586 A53 1.96918 -0.00066 -0.03219 -0.00957 -0.04521 1.92397 A54 1.97152 -0.00167 -0.02970 0.00109 -0.03263 1.93890 A55 0.92637 0.00035 0.00772 -0.01274 -0.00574 0.92062 A56 1.05324 0.00059 0.01279 -0.00797 0.00382 1.05705 A57 1.88716 0.00037 -0.00153 0.00364 0.00115 1.88831 A58 1.86239 0.00063 0.02989 0.02111 0.04959 1.91198 A59 0.99071 0.00002 -0.00267 -0.01549 -0.01956 0.97115 A60 0.94164 0.00038 0.00295 -0.00854 -0.00653 0.93510 A61 1.49773 0.00028 -0.00204 0.00440 0.00267 1.50040 A62 2.03403 0.00057 0.02471 0.02411 0.04747 2.08151 A63 1.53202 -0.00035 -0.03203 -0.01386 -0.04592 1.48611 A64 1.91691 -0.00001 0.00408 0.00402 0.00701 1.92392 A65 1.72767 -0.00029 -0.03021 -0.01200 -0.04247 1.68520 A66 1.54173 0.00027 0.00584 0.01136 0.01730 1.55903 A67 2.02971 0.00009 -0.00694 -0.00213 -0.00963 2.02007 A68 2.12762 0.00009 0.00003 0.00504 0.00642 2.13403 A69 2.08763 -0.00011 0.00552 0.00605 0.01042 2.09805 A70 0.74771 0.00056 -0.00986 -0.01959 -0.02895 0.71876 A71 0.76689 0.00028 -0.00759 -0.01643 -0.02441 0.74248 A72 1.35896 -0.00192 -0.01721 -0.02121 -0.03808 1.32087 A73 2.15767 0.00094 -0.01152 -0.01200 -0.02378 2.13389 A74 0.66971 -0.00034 -0.00932 -0.01934 -0.02879 0.64092 A75 2.00989 -0.00157 -0.02822 -0.04454 -0.07155 1.93833 A76 1.48327 0.00031 -0.00300 0.00400 0.00050 1.48376 A77 1.28051 -0.00071 -0.02578 -0.03478 -0.06132 1.21919 A78 1.45810 0.00042 -0.00402 0.00365 -0.00062 1.45747 A79 1.89402 -0.00123 -0.03438 -0.05506 -0.08959 1.80444 A80 2.13994 0.00050 0.00602 0.00161 0.00503 2.14497 A81 2.12489 -0.00081 0.00399 -0.00013 -0.00347 2.12142 A82 2.01393 0.00052 -0.00028 0.00657 0.00146 2.01539 D1 -2.71684 0.00147 0.04173 -0.00902 0.03027 -2.68657 D2 0.71912 0.00125 0.04627 -0.04356 0.00036 0.71947 D3 1.62879 0.00166 0.05597 -0.00562 0.04720 1.67598 D4 1.95060 0.00131 0.05226 -0.01524 0.03373 1.98433 D5 -0.52219 -0.00142 -0.05452 -0.01143 -0.06298 -0.58517 D6 2.91377 -0.00164 -0.04998 -0.04597 -0.09290 2.82087 D7 -2.45974 -0.00123 -0.04027 -0.00804 -0.04606 -2.50580 D8 -2.13793 -0.00158 -0.04399 -0.01765 -0.05952 -2.19745 D9 1.54259 -0.00015 -0.01585 -0.00447 -0.02085 1.52174 D10 -1.30464 -0.00037 -0.01130 -0.03901 -0.05077 -1.35540 D11 -0.39496 0.00004 -0.00160 -0.00108 -0.00393 -0.39889 D12 -0.07315 -0.00031 -0.00531 -0.01069 -0.01739 -0.09054 D13 1.99034 -0.00003 -0.00436 0.00309 -0.00080 1.98954 D14 -0.85688 -0.00025 0.00018 -0.03145 -0.03072 -0.88760 D15 0.05279 0.00016 0.00989 0.00648 0.01612 0.06891 D16 0.37461 -0.00019 0.00617 -0.00313 0.00266 0.37726 D17 2.52217 0.00060 -0.00585 0.02825 0.02298 2.54515 D18 2.94748 0.00003 -0.01267 0.02049 0.00761 2.95509 D19 -1.98833 0.00040 0.00186 0.02849 0.03002 -1.95831 D20 2.02811 -0.00014 -0.02284 0.00425 -0.02006 2.00805 D21 0.37242 0.00053 -0.00733 0.00602 -0.00150 0.37091 D22 0.79773 -0.00004 -0.01415 -0.00174 -0.01687 0.78086 D23 2.14510 0.00033 0.00038 0.00626 0.00554 2.15064 D24 -0.12164 -0.00021 -0.02432 -0.01798 -0.04454 -0.16618 D25 2.08228 0.00033 -0.00037 -0.00258 -0.00175 2.08053 D26 2.50759 -0.00025 -0.00718 -0.01033 -0.01712 2.49047 D27 -2.42822 0.00012 0.00735 -0.00233 0.00529 -2.42293 D28 1.58822 -0.00042 -0.01736 -0.02657 -0.04479 1.54344 D29 3.11911 0.00070 0.00485 -0.00008 0.00526 3.12437 D30 -2.73877 0.00013 -0.00197 -0.00783 -0.01011 -2.74887 D31 -1.39139 0.00050 0.01256 0.00017 0.01230 -1.37909 D32 2.62505 -0.00004 -0.01214 -0.02407 -0.03778 2.58728 D33 2.09075 0.00062 0.01751 0.01555 0.03219 2.12294 D34 2.89001 -0.00065 -0.04280 -0.01236 -0.05559 2.83442 D35 -0.35901 0.00194 0.02602 0.08356 0.10892 -0.25009 D36 0.75706 -0.00066 -0.01926 0.01537 -0.00405 0.75301 D37 1.13431 -0.00019 -0.02145 0.01469 -0.00686 1.12745 D38 0.05220 -0.00091 -0.03613 -0.04663 -0.08346 -0.03126 D39 3.08637 0.00168 0.03269 0.04929 0.08105 -3.11577 D40 -2.08076 -0.00091 -0.01260 -0.01891 -0.03192 -2.11268 D41 -1.70351 -0.00045 -0.01478 -0.01958 -0.03473 -1.73823 D42 2.19778 0.00008 -0.01009 -0.01880 -0.02775 2.17002 D43 -1.05124 0.00267 0.05874 0.07712 0.13676 -0.91448 D44 0.06482 0.00007 0.01345 0.00893 0.02379 0.08861 D45 0.44208 0.00053 0.01127 0.00825 0.02098 0.46305 D46 1.81390 -0.00026 -0.01962 -0.02125 -0.04010 1.77380 D47 -1.43512 0.00233 0.04921 0.07467 0.12441 -1.31071 D48 -0.31905 -0.00027 0.00392 0.00647 0.01144 -0.30762 D49 0.05820 0.00019 0.00174 0.00580 0.00863 0.06683 D50 -2.42979 0.00017 0.00722 -0.00195 0.00549 -2.42430 D51 -1.39260 0.00050 0.01229 0.00001 0.01184 -1.38076 D52 -1.98917 0.00039 0.00170 0.02825 0.02962 -1.95955 D53 2.14351 0.00031 0.00003 0.00590 0.00482 2.14833 D54 1.58716 -0.00039 -0.01742 -0.02665 -0.04499 1.54217 D55 2.62435 -0.00006 -0.01235 -0.02468 -0.03864 2.58570 D56 2.02778 -0.00017 -0.02294 0.00356 -0.02086 2.00692 D57 -0.12273 -0.00025 -0.02460 -0.01880 -0.04566 -0.16840 D58 2.08186 0.00037 -0.00026 -0.00223 -0.00130 2.08055 D59 3.11904 0.00070 0.00481 -0.00026 0.00504 3.12409 D60 2.52248 0.00059 -0.00577 0.02798 0.02283 2.54530 D61 0.37196 0.00051 -0.00744 0.00562 -0.00198 0.36999 D62 2.50655 -0.00020 -0.00719 -0.01021 -0.01702 2.48954 D63 -2.73944 0.00013 -0.00211 -0.00824 -0.01067 -2.75011 D64 2.94717 0.00001 -0.01270 0.02000 0.00711 2.95429 D65 0.79666 -0.00006 -0.01437 -0.00236 -0.01769 0.77898 D66 0.74831 -0.00114 -0.04456 -0.00820 -0.05261 0.69569 D67 -2.73480 0.00065 -0.00875 0.00894 0.00011 -2.73469 D68 -1.73752 -0.00035 -0.01336 -0.00071 -0.01455 -1.75208 D69 -0.10590 -0.00007 -0.01938 -0.01386 -0.03251 -0.13841 D70 -2.22235 0.00042 -0.01289 -0.00024 -0.01250 -2.23485 D71 1.50247 0.00067 0.01075 0.01599 0.02687 1.52934 D72 2.49974 -0.00033 0.00614 0.00634 0.01221 2.51195 D73 -2.15182 -0.00004 0.00012 -0.00681 -0.00575 -2.15757 D74 2.01492 0.00044 0.00661 0.00681 0.01426 2.02918 D75 -3.06671 0.00124 0.00780 0.01426 0.02165 -3.04506 D76 -2.06944 0.00024 0.00319 0.00461 0.00698 -2.06245 D77 -0.43782 0.00052 -0.00283 -0.00854 -0.01097 -0.44879 D78 -2.55426 0.00101 0.00366 0.00508 0.00904 -2.54523 D79 2.73828 0.00103 0.00311 0.00853 0.01176 2.75004 D80 -2.54763 0.00003 -0.00150 -0.00112 -0.00290 -2.55054 D81 -0.91601 0.00031 -0.00752 -0.01426 -0.02086 -0.93687 D82 -3.03246 0.00080 -0.00103 -0.00065 -0.00085 -3.03331 D83 -0.43848 0.00051 -0.00300 -0.00896 -0.01157 -0.45005 D84 -0.91703 0.00033 -0.00763 -0.01433 -0.02106 -0.93809 D85 -0.10675 -0.00010 -0.01959 -0.01455 -0.03337 -0.14012 D86 -2.15246 -0.00006 -0.00002 -0.00749 -0.00655 -2.15902 D87 -2.55469 0.00100 0.00334 0.00482 0.00845 -2.54624 D88 -3.03324 0.00082 -0.00129 -0.00056 -0.00104 -3.03428 D89 -2.22296 0.00039 -0.01325 -0.00077 -0.01335 -2.23632 D90 2.01451 0.00043 0.00632 0.00628 0.01347 2.02798 D91 -3.06702 0.00123 0.00757 0.01393 0.02110 -3.04592 D92 2.73762 0.00105 0.00295 0.00855 0.01160 2.74922 D93 -2.73529 0.00062 -0.00901 0.00834 -0.00071 -2.73600 D94 1.50219 0.00067 0.01056 0.01539 0.02611 1.52830 D95 -2.07033 0.00026 0.00294 0.00413 0.00625 -2.06408 D96 -2.54888 0.00007 -0.00169 -0.00125 -0.00324 -2.55212 D97 -1.73860 -0.00036 -0.01365 -0.00146 -0.01555 -1.75415 D98 2.49887 -0.00031 0.00593 0.00559 0.01127 2.51014 D99 1.96781 -0.00041 -0.01042 -0.00482 -0.01575 1.95206 D100 1.07019 0.00088 0.02377 0.02753 0.05143 1.12163 D101 -0.39505 0.00012 -0.00151 -0.00009 -0.00292 -0.39797 D102 -0.07265 -0.00024 -0.00511 -0.00943 -0.01601 -0.08866 D103 1.54350 -0.00006 -0.01549 -0.00300 -0.01909 1.52440 D104 -1.30315 -0.00029 -0.01101 -0.03764 -0.04914 -1.35229 D105 0.05323 0.00018 0.00999 0.00681 0.01653 0.06976 D106 0.37564 -0.00018 0.00639 -0.00254 0.00344 0.37908 D107 1.99178 0.00000 -0.00399 0.00389 0.00036 1.99214 D108 -0.85487 -0.00023 0.00049 -0.03074 -0.02969 -0.88455 D109 1.62724 0.00163 0.05580 -0.00564 0.04701 1.67425 D110 1.94964 0.00128 0.05219 -0.01499 0.03392 1.98356 D111 -2.71740 0.00145 0.04181 -0.00856 0.03084 -2.68656 D112 0.71914 0.00122 0.04629 -0.04319 0.00079 0.71993 D113 -2.46040 -0.00123 -0.04024 -0.00804 -0.04605 -2.50645 D114 -2.13800 -0.00158 -0.04384 -0.01739 -0.05914 -2.19714 D115 -0.52186 -0.00140 -0.05422 -0.01096 -0.06222 -0.58408 D116 2.91468 -0.00163 -0.04974 -0.04559 -0.09227 2.82242 D117 0.06427 0.00004 0.01331 0.00851 0.02321 0.08748 D118 0.44166 0.00049 0.01119 0.00789 0.02049 0.46215 D119 2.19937 0.00005 -0.01018 -0.01879 -0.02784 2.17153 D120 -1.04779 0.00264 0.05884 0.07734 0.13710 -0.91069 D121 -0.32001 -0.00025 0.00382 0.00653 0.01137 -0.30863 D122 0.05738 0.00020 0.00170 0.00592 0.00866 0.06605 D123 1.81509 -0.00024 -0.01967 -0.02076 -0.03967 1.77542 D124 -1.43207 0.00235 0.04935 0.07537 0.12527 -1.30680 D125 0.75515 -0.00065 -0.01949 0.01517 -0.00446 0.75068 D126 1.13254 -0.00020 -0.02161 0.01455 -0.00718 1.12536 D127 2.89025 -0.00065 -0.04297 -0.01212 -0.05551 2.83474 D128 -0.35691 0.00194 0.02604 0.08400 0.10943 -0.24748 D129 -2.08199 -0.00093 -0.01287 -0.01924 -0.03252 -2.11451 D130 -1.70460 -0.00048 -0.01498 -0.01986 -0.03523 -1.73983 D131 0.05310 -0.00092 -0.03635 -0.04653 -0.08356 -0.03046 D132 3.08913 0.00167 0.03267 0.04959 0.08138 -3.11268 Item Value Threshold Converged? Maximum Force 0.005074 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.154443 0.001800 NO RMS Displacement 0.021400 0.001200 NO Predicted change in Energy=-1.117228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769873 1.230262 0.210702 2 1 0 0.849726 1.270763 1.296538 3 1 0 1.234810 2.120770 -0.205158 4 6 0 1.437416 -0.036127 -0.317799 5 1 0 1.804216 0.015412 -1.329375 6 6 0 1.308707 -1.197658 0.279626 7 1 0 1.528488 -2.130124 -0.204254 8 1 0 0.923384 -1.272890 1.277879 9 6 0 -0.770450 1.230333 -0.210147 10 1 0 -0.846729 1.272850 -1.296051 11 1 0 -1.236097 2.120478 0.205779 12 6 0 -1.438875 -0.036213 0.316710 13 1 0 -1.807916 0.015320 1.327375 14 6 0 -1.308176 -1.197654 -0.280114 15 1 0 -1.529319 -2.129898 0.203730 16 1 0 -0.918323 -1.276006 -1.276248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089522 0.000000 3 H 1.087249 1.768019 0.000000 4 C 1.525998 2.158570 2.169318 0.000000 5 H 2.217558 3.063066 2.453695 1.077258 0.000000 6 C 2.487948 2.708851 3.354465 1.312492 2.075079 7 H 3.469853 3.778773 4.261026 2.099049 2.438288 8 H 2.725473 2.544787 3.716626 2.083266 3.038645 9 C 1.596781 2.212850 2.194077 2.547584 3.059022 10 H 2.210322 3.098304 2.498364 2.808508 2.934242 11 H 2.194636 2.502485 2.504846 3.474587 4.003937 12 C 2.548287 2.811751 3.474696 2.945446 3.637294 13 H 3.060726 2.939413 4.004967 3.638877 4.483952 14 C 3.233259 3.638057 4.181428 2.981416 3.501352 15 H 4.071488 4.291687 5.086825 3.668431 4.250321 16 H 3.367849 4.028803 4.161887 2.829387 3.013769 6 7 8 9 10 6 C 0.000000 7 H 1.073283 0.000000 8 H 1.072681 1.815962 0.000000 9 C 3.233869 4.071587 3.368890 0.000000 10 H 3.637591 4.291143 4.029790 1.089410 0.000000 11 H 4.182285 5.087109 4.162656 1.087281 1.767929 12 C 2.983209 3.668938 2.834340 1.525945 2.159926 13 H 3.504631 4.252107 3.020255 2.217333 3.063924 14 C 2.676076 2.986957 2.722658 2.487804 2.710803 15 H 2.988181 3.084904 2.811408 3.469630 3.780737 16 H 2.717820 2.804562 3.148883 2.727668 2.549938 11 12 13 14 15 11 H 0.000000 12 C 2.169042 0.000000 13 H 2.452885 1.077168 0.000000 14 C 3.354295 1.312337 2.074866 0.000000 15 H 4.260480 2.098681 2.437654 1.073354 0.000000 16 H 3.719340 2.084605 3.039368 1.072570 1.814603 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 0.766861 1.231842 0.217539 2 1 0 0.836845 1.272633 1.304045 3 1 0 1.234660 2.122730 -0.194278 4 6 0 1.440414 -0.033987 -0.304641 5 1 0 1.816302 0.017719 -1.312867 6 6 0 1.307455 -1.195528 0.291831 7 1 0 1.532529 -2.127870 -0.189850 8 1 0 0.913189 -1.270948 1.286572 9 6 0 -0.769590 1.230302 -0.217231 10 1 0 -0.836081 1.272532 -1.303790 11 1 0 -1.239863 2.120066 0.194282 12 6 0 -1.441500 -0.036804 0.303814 13 1 0 -1.819723 0.014560 1.311087 14 6 0 -1.304254 -1.198231 -0.291567 15 1 0 -1.528844 -2.130600 0.190447 16 1 0 -0.905326 -1.276390 -1.284116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413117 3.6557252 2.3181079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4375218614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.670152244 A.U. after 11 cycles Convg = 0.6687D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004074214 -0.008733984 -0.001245138 2 1 -0.002690800 0.000805234 -0.004272749 3 1 -0.001057870 -0.001932915 0.002202414 4 6 -0.009540233 0.014179883 -0.005960707 5 1 0.001136800 -0.000076806 0.001157225 6 6 0.009235391 -0.004153800 0.005962617 7 1 0.008049988 0.000546146 0.001001929 8 1 0.000068155 -0.000619220 -0.000681628 9 6 -0.003816044 -0.008539729 0.001400282 10 1 0.002352632 0.000651003 0.004228269 11 1 0.001125893 -0.001922856 -0.002205486 12 6 0.009728756 0.014362131 0.005737125 13 1 -0.001235054 -0.000070620 -0.001158978 14 6 -0.009129951 -0.004794438 -0.005795425 15 1 -0.008075920 0.000575965 -0.000941966 16 1 -0.000225958 -0.000275993 0.000572215 ------------------------------------------------------------------- Cartesian Forces: Max 0.014362131 RMS 0.005268301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006041831 RMS 0.001083507 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.28D-03 DEPred=-1.12D-02 R= 8.30D-01 SS= 1.41D+00 RLast= 8.64D-01 DXNew= 2.4000D+00 2.5906D+00 Trust test= 8.30D-01 RLast= 8.64D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.01574 0.01692 0.01899 0.02274 Eigenvalues --- 0.02343 0.02988 0.03272 0.03666 0.03762 Eigenvalues --- 0.04071 0.04100 0.04274 0.04391 0.04858 Eigenvalues --- 0.05192 0.05488 0.05668 0.06349 0.06424 Eigenvalues --- 0.06810 0.07248 0.07778 0.09053 0.09602 Eigenvalues --- 0.10728 0.11450 0.12344 0.22696 0.22843 Eigenvalues --- 0.24592 0.24917 0.27521 0.27732 0.29187 Eigenvalues --- 0.29807 0.30319 0.31029 0.33585 0.34335 Eigenvalues --- 0.36483 0.36505 RFO step: Lambda=-3.39341096D-03 EMin= 5.12521048D-03 Quartic linear search produced a step of 0.41513. Iteration 1 RMS(Cart)= 0.01655502 RMS(Int)= 0.00457547 Iteration 2 RMS(Cart)= 0.00267057 RMS(Int)= 0.00064880 Iteration 3 RMS(Cart)= 0.00000614 RMS(Int)= 0.00064874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 -0.00131 0.00210 -0.00951 -0.00754 2.05136 R2 2.05460 -0.00238 0.00045 -0.00717 -0.00642 2.04819 R3 2.88372 -0.00604 0.01968 -0.02049 -0.00091 2.88281 R4 3.01748 0.00109 -0.07679 0.04909 -0.02763 2.98984 R5 4.17690 -0.00079 -0.04357 0.01559 -0.02793 4.14898 R6 4.14726 -0.00027 -0.04411 0.03535 -0.00880 4.13846 R7 4.81556 -0.00307 -0.02277 0.01793 -0.00516 4.81040 R8 4.18168 -0.00097 -0.04438 0.01356 -0.03079 4.15089 R9 5.31344 -0.00292 -0.00682 -0.01621 -0.02246 5.29098 R10 4.14620 -0.00028 -0.04458 0.03543 -0.00917 4.13704 R11 2.03572 -0.00070 0.00081 -0.00153 -0.00072 2.03500 R12 2.48025 0.00304 -0.00152 0.00876 0.00762 2.48787 R13 4.81424 -0.00303 -0.02222 0.01802 -0.00461 4.80962 R14 5.30731 -0.00287 -0.00670 -0.01503 -0.02111 5.28620 R15 5.63406 0.00139 0.06614 0.06301 0.12805 5.76211 R16 5.34677 0.00077 0.00868 0.03146 0.04035 5.38712 R17 2.02821 -0.00033 0.00119 0.00207 0.00259 2.03080 R18 2.02707 -0.00071 0.00031 -0.00037 0.00062 2.02769 R19 5.63745 0.00135 0.06664 0.06323 0.12872 5.76617 R20 5.05705 0.00238 0.12918 0.11601 0.24500 5.30205 R21 5.64684 0.00416 0.11370 0.14145 0.25556 5.90240 R22 5.13593 0.00155 0.05912 0.07390 0.13315 5.26908 R23 5.64453 0.00411 0.11364 0.14106 0.25507 5.89960 R24 5.35613 0.00083 0.00950 0.03254 0.04231 5.39844 R25 5.14508 0.00155 0.05979 0.07386 0.13385 5.27893 R26 2.05869 -0.00131 0.00225 -0.00931 -0.00714 2.05154 R27 2.05466 -0.00244 0.00037 -0.00729 -0.00659 2.04808 R28 2.88362 -0.00599 0.01981 -0.02022 -0.00053 2.88309 R29 2.03555 -0.00067 0.00082 -0.00141 -0.00059 2.03496 R30 2.47996 0.00318 -0.00163 0.00901 0.00775 2.48771 R31 2.02835 -0.00036 0.00119 0.00205 0.00254 2.03089 R32 2.02686 -0.00075 0.00038 -0.00026 0.00078 2.02765 A1 1.89590 -0.00058 -0.01211 0.00414 -0.00906 1.88683 A2 1.92191 0.00141 -0.01756 0.01322 -0.00472 1.91719 A3 2.39245 -0.00092 0.01947 -0.01755 0.00179 2.39424 A4 1.62497 -0.00071 0.01592 -0.00703 0.00900 1.63397 A5 1.93925 -0.00105 -0.01365 0.00379 -0.01085 1.92841 A6 1.60705 0.00000 0.01654 0.00392 0.02059 1.62763 A7 1.62860 0.00082 0.01008 -0.00493 0.00563 1.63423 A8 2.48753 -0.00076 0.02063 -0.00787 0.01258 2.50011 A9 2.39748 -0.00010 0.01794 -0.00923 0.00835 2.40583 A10 1.55192 0.00165 0.01233 0.00706 0.01928 1.57120 A11 0.82595 -0.00084 0.00610 -0.00746 -0.00158 0.82437 A12 0.93228 -0.00067 0.00524 -0.00617 -0.00114 0.93114 A13 0.93905 -0.00169 0.00675 -0.01003 -0.00351 0.93554 A14 2.02023 0.00058 -0.00393 0.00544 0.00122 2.02146 A15 2.13398 -0.00011 0.00240 0.00019 0.00257 2.13655 A16 1.48679 0.00003 -0.01922 -0.00248 -0.02170 1.46508 A17 1.68783 0.00018 -0.01756 0.00083 -0.01698 1.67084 A18 2.09805 -0.00029 0.00449 0.00233 0.00602 2.10407 A19 1.88703 0.00048 0.00027 0.00405 0.00383 1.89085 A20 1.49828 0.00045 0.00090 0.00440 0.00514 1.50342 A21 1.92204 -0.00003 0.00270 0.00484 0.00695 1.92899 A22 1.55716 0.00021 0.00701 0.00940 0.01653 1.57369 A23 1.91317 -0.00019 0.02076 0.01010 0.03015 1.94331 A24 2.08433 0.00006 0.01961 0.01471 0.03394 2.11827 A25 0.92108 -0.00058 -0.00228 -0.01127 -0.01382 0.90726 A26 1.05938 -0.00040 0.00187 -0.00869 -0.00729 1.05210 A27 0.97280 -0.00038 -0.00840 -0.00914 -0.01788 0.95493 A28 0.93863 -0.00011 -0.00280 -0.00533 -0.00832 0.93030 A29 2.14549 0.00023 0.00213 -0.00450 -0.00358 2.14191 A30 2.11870 -0.00040 -0.00162 0.00217 -0.00373 2.11496 A31 1.31959 -0.00137 -0.01600 -0.01482 -0.03052 1.28907 A32 1.93657 -0.00134 -0.02993 -0.03014 -0.05896 1.87760 A33 2.01771 0.00017 0.00086 0.00119 -0.00037 2.01734 A34 2.13229 0.00163 -0.00994 0.01388 0.00368 2.13597 A35 1.48267 0.00135 0.00018 0.02382 0.02337 1.50604 A36 1.45520 0.00120 -0.00035 0.01830 0.01751 1.47271 A37 1.22451 -0.00011 -0.02509 -0.01356 -0.03958 1.18493 A38 1.80944 -0.00054 -0.03690 -0.02442 -0.06141 1.74802 A39 0.71825 0.00017 -0.01207 -0.01261 -0.02399 0.69426 A40 0.74313 0.00012 -0.01013 -0.00791 -0.01795 0.72518 A41 0.64054 -0.00054 -0.01201 -0.01435 -0.02604 0.61450 A42 0.82559 -0.00084 0.00597 -0.00735 -0.00159 0.82400 A43 0.93144 -0.00059 0.00555 -0.00547 -0.00012 0.93132 A44 2.38801 -0.00075 0.01997 -0.01567 0.00420 2.39221 A45 1.60895 -0.00007 0.01638 0.00318 0.01965 1.62860 A46 0.93946 -0.00171 0.00667 -0.01020 -0.00375 0.93571 A47 1.62124 -0.00052 0.01668 -0.00532 0.01149 1.63273 A48 1.62912 0.00084 0.01034 -0.00493 0.00586 1.63498 A49 2.39854 -0.00013 0.01773 -0.00939 0.00802 2.40656 A50 2.48867 -0.00075 0.02083 -0.00799 0.01265 2.50132 A51 1.55240 0.00163 0.01212 0.00698 0.01901 1.57141 A52 1.89586 -0.00048 -0.01131 0.00445 -0.00806 1.88779 A53 1.92397 0.00117 -0.01877 0.01143 -0.00770 1.91627 A54 1.93890 -0.00103 -0.01354 0.00410 -0.01046 1.92844 A55 0.92062 -0.00061 -0.00238 -0.01144 -0.01410 0.90653 A56 1.05705 -0.00038 0.00159 -0.00854 -0.00739 1.04966 A57 1.88831 0.00049 0.00048 0.00440 0.00440 1.89271 A58 1.91198 -0.00019 0.02059 0.00996 0.02987 1.94185 A59 0.97115 -0.00033 -0.00812 -0.00864 -0.01709 0.95406 A60 0.93510 -0.00001 -0.00271 -0.00452 -0.00740 0.92771 A61 1.50040 0.00044 0.00111 0.00453 0.00547 1.50587 A62 2.08151 0.00014 0.01971 0.01515 0.03450 2.11600 A63 1.48611 0.00002 -0.01906 -0.00254 -0.02164 1.46446 A64 1.92392 -0.00001 0.00291 0.00513 0.00748 1.93140 A65 1.68520 0.00022 -0.01763 0.00105 -0.01683 1.66837 A66 1.55903 0.00022 0.00718 0.00972 0.01701 1.57604 A67 2.02007 0.00057 -0.00400 0.00551 0.00127 2.02134 A68 2.13403 -0.00008 0.00266 0.00039 0.00301 2.13704 A69 2.09805 -0.00031 0.00433 0.00210 0.00559 2.10364 A70 0.71876 0.00015 -0.01202 -0.01270 -0.02405 0.69471 A71 0.74248 0.00013 -0.01013 -0.00768 -0.01771 0.72477 A72 1.32087 -0.00140 -0.01581 -0.01477 -0.03030 1.29057 A73 2.13389 0.00163 -0.00987 0.01406 0.00394 2.13783 A74 0.64092 -0.00055 -0.01195 -0.01445 -0.02608 0.61484 A75 1.93833 -0.00138 -0.02970 -0.03009 -0.05870 1.87963 A76 1.48376 0.00138 0.00021 0.02402 0.02361 1.50738 A77 1.21919 -0.00006 -0.02545 -0.01332 -0.03972 1.17948 A78 1.45747 0.00118 -0.00026 0.01826 0.01755 1.47502 A79 1.80444 -0.00053 -0.03719 -0.02436 -0.06166 1.74278 A80 2.14497 0.00025 0.00209 -0.00411 -0.00318 2.14179 A81 2.12142 -0.00057 -0.00144 0.00096 -0.00487 2.11656 A82 2.01539 0.00032 0.00061 0.00198 0.00024 2.01563 D1 -2.68657 0.00075 0.01257 -0.00867 0.00332 -2.68325 D2 0.71947 0.00003 0.00015 -0.04240 -0.04265 0.67682 D3 1.67598 0.00071 0.01959 -0.01333 0.00590 1.68189 D4 1.98433 0.00034 0.01400 -0.02034 -0.00702 1.97731 D5 -0.58517 0.00026 -0.02615 0.00775 -0.01791 -0.60309 D6 2.82087 -0.00046 -0.03857 -0.02598 -0.06389 2.75699 D7 -2.50580 0.00023 -0.01912 0.00309 -0.01533 -2.52113 D8 -2.19745 -0.00014 -0.02471 -0.00392 -0.02826 -2.22571 D9 1.52174 0.00009 -0.00866 -0.00575 -0.01468 1.50706 D10 -1.35540 -0.00063 -0.02107 -0.03949 -0.06065 -1.41606 D11 -0.39889 0.00006 -0.00163 -0.01042 -0.01210 -0.41099 D12 -0.09054 -0.00032 -0.00722 -0.01743 -0.02502 -0.11556 D13 1.98954 -0.00012 -0.00033 0.00522 0.00463 1.99417 D14 -0.88760 -0.00084 -0.01275 -0.02851 -0.04135 -0.92895 D15 0.06891 -0.00015 0.00669 0.00056 0.00721 0.07612 D16 0.37726 -0.00052 0.00110 -0.00645 -0.00572 0.37154 D17 2.54515 0.00083 0.00954 0.02062 0.03074 2.57588 D18 2.95509 0.00058 0.00316 0.01670 0.01981 2.97491 D19 -1.95831 0.00036 0.01246 0.02202 0.03467 -1.92364 D20 2.00805 0.00053 -0.00833 0.00807 -0.00082 2.00723 D21 0.37091 0.00086 -0.00062 0.00937 0.00867 0.37958 D22 0.78086 0.00060 -0.00700 0.00546 -0.00225 0.77860 D23 2.15064 0.00038 0.00230 0.01077 0.01260 2.16324 D24 -0.16618 0.00055 -0.01849 -0.00318 -0.02289 -0.18907 D25 2.08053 0.00056 -0.00073 -0.00372 -0.00406 2.07647 D26 2.49047 0.00030 -0.00711 -0.00763 -0.01498 2.47550 D27 -2.42293 0.00008 0.00220 -0.00232 -0.00012 -2.42305 D28 1.54344 0.00025 -0.01859 -0.01627 -0.03562 1.50782 D29 3.12437 0.00047 0.00218 -0.00661 -0.00413 3.12024 D30 -2.74887 0.00022 -0.00420 -0.01053 -0.01506 -2.76393 D31 -1.37909 0.00000 0.00511 -0.00521 -0.00020 -1.37929 D32 2.58728 0.00017 -0.01568 -0.01916 -0.03569 2.55158 D33 2.12294 -0.00027 0.01336 0.00685 0.01980 2.14274 D34 2.83442 0.00132 -0.02308 0.02580 0.00265 2.83707 D35 -0.25009 0.00139 0.04522 0.05087 0.09551 -0.15458 D36 0.75301 0.00017 -0.00168 0.01842 0.01631 0.76932 D37 1.12745 0.00041 -0.00285 0.01867 0.01564 1.14309 D38 -0.03126 0.00044 -0.03465 -0.00983 -0.04471 -0.07597 D39 -3.11577 0.00051 0.03365 0.01524 0.04815 -3.06762 D40 -2.11268 -0.00070 -0.01325 -0.01721 -0.03104 -2.14372 D41 -1.73823 -0.00047 -0.01442 -0.01696 -0.03172 -1.76995 D42 2.17002 0.00069 -0.01152 0.00795 -0.00272 2.16731 D43 -0.91448 0.00076 0.05677 0.03302 0.09014 -0.82434 D44 0.08861 -0.00045 0.00987 0.00057 0.01094 0.09955 D45 0.46305 -0.00021 0.00871 0.00082 0.01027 0.47332 D46 1.77380 0.00089 -0.01665 0.00862 -0.00733 1.76647 D47 -1.31071 0.00096 0.05165 0.03369 0.08553 -1.22518 D48 -0.30762 -0.00025 0.00475 0.00124 0.00634 -0.30128 D49 0.06683 -0.00001 0.00358 0.00149 0.00566 0.07249 D50 -2.42430 0.00012 0.00228 -0.00237 -0.00011 -2.42440 D51 -1.38076 0.00001 0.00491 -0.00533 -0.00053 -1.38129 D52 -1.95955 0.00037 0.01230 0.02217 0.03465 -1.92489 D53 2.14833 0.00038 0.00200 0.01055 0.01208 2.16040 D54 1.54217 0.00027 -0.01868 -0.01645 -0.03591 1.50626 D55 2.58570 0.00016 -0.01604 -0.01941 -0.03633 2.54938 D56 2.00692 0.00052 -0.00866 0.00809 -0.00115 2.00577 D57 -0.16840 0.00053 -0.01896 -0.00352 -0.02372 -0.19212 D58 2.08055 0.00060 -0.00054 -0.00368 -0.00383 2.07673 D59 3.12409 0.00049 0.00209 -0.00664 -0.00425 3.11984 D60 2.54530 0.00085 0.00948 0.02086 0.03093 2.57624 D61 0.36999 0.00085 -0.00082 0.00925 0.00836 0.37835 D62 2.48954 0.00035 -0.00706 -0.00746 -0.01477 2.47476 D63 -2.75011 0.00023 -0.00443 -0.01042 -0.01519 -2.76530 D64 2.95429 0.00059 0.00295 0.01708 0.01999 2.97427 D65 0.77898 0.00060 -0.00734 0.00547 -0.00259 0.77639 D66 0.69569 0.00073 -0.02184 0.00471 -0.01669 0.67900 D67 -2.73469 0.00106 0.00005 0.01420 0.01402 -2.72067 D68 -1.75208 0.00000 -0.00604 0.00279 -0.00376 -1.75583 D69 -0.13841 0.00052 -0.01350 -0.00168 -0.01521 -0.15362 D70 -2.23485 0.00093 -0.00519 0.01078 0.00580 -2.22905 D71 1.52934 0.00043 0.01116 0.00890 0.02014 1.54948 D72 2.51195 -0.00063 0.00507 -0.00251 0.00236 2.51431 D73 -2.15757 -0.00011 -0.00239 -0.00698 -0.00909 -2.16666 D74 2.02918 0.00030 0.00592 0.00547 0.01192 2.04110 D75 -3.04506 0.00091 0.00899 0.00765 0.01631 -3.02875 D76 -2.06245 -0.00014 0.00290 -0.00375 -0.00146 -2.06391 D77 -0.44879 0.00037 -0.00455 -0.00823 -0.01291 -0.46170 D78 -2.54523 0.00078 0.00375 0.00423 0.00810 -2.53713 D79 2.75004 0.00083 0.00488 0.00492 0.00946 2.75950 D80 -2.55054 -0.00023 -0.00121 -0.00649 -0.00831 -2.55884 D81 -0.93687 0.00029 -0.00866 -0.01096 -0.01976 -0.95663 D82 -3.03331 0.00069 -0.00035 0.00149 0.00125 -3.03206 D83 -0.45005 0.00035 -0.00480 -0.00841 -0.01333 -0.46338 D84 -0.93809 0.00028 -0.00874 -0.01109 -0.01998 -0.95807 D85 -0.14012 0.00050 -0.01385 -0.00195 -0.01581 -0.15594 D86 -2.15902 -0.00012 -0.00272 -0.00733 -0.00976 -2.16878 D87 -2.54624 0.00077 0.00351 0.00455 0.00818 -2.53806 D88 -3.03428 0.00069 -0.00043 0.00187 0.00154 -3.03274 D89 -2.23632 0.00091 -0.00554 0.01101 0.00570 -2.23062 D90 2.02798 0.00029 0.00559 0.00563 0.01176 2.03973 D91 -3.04592 0.00092 0.00876 0.00775 0.01618 -3.02974 D92 2.74922 0.00084 0.00482 0.00507 0.00954 2.75876 D93 -2.73600 0.00106 -0.00029 0.01421 0.01370 -2.72230 D94 1.52830 0.00044 0.01084 0.00882 0.01976 1.54805 D95 -2.06408 -0.00012 0.00260 -0.00342 -0.00143 -2.06550 D96 -2.55212 -0.00019 -0.00135 -0.00610 -0.00807 -2.56019 D97 -1.75415 0.00002 -0.00646 0.00304 -0.00391 -1.75806 D98 2.51014 -0.00060 0.00468 -0.00234 0.00215 2.51229 D99 1.95206 -0.00055 -0.00654 -0.00746 -0.01446 1.93761 D100 1.12163 0.00084 0.02135 0.01777 0.03932 1.16095 D101 -0.39797 0.00010 -0.00121 -0.01005 -0.01133 -0.40930 D102 -0.08866 -0.00028 -0.00665 -0.01721 -0.02424 -0.11290 D103 1.52440 0.00015 -0.00793 -0.00509 -0.01328 1.51112 D104 -1.35229 -0.00058 -0.02040 -0.03890 -0.05940 -1.41169 D105 0.06976 -0.00014 0.00686 0.00067 0.00748 0.07725 D106 0.37908 -0.00053 0.00143 -0.00649 -0.00543 0.37364 D107 1.99214 -0.00010 0.00015 0.00564 0.00553 1.99767 D108 -0.88455 -0.00082 -0.01232 -0.02817 -0.04059 -0.92514 D109 1.67425 0.00072 0.01952 -0.01265 0.00647 1.68072 D110 1.98356 0.00034 0.01408 -0.01981 -0.00644 1.97712 D111 -2.68656 0.00077 0.01280 -0.00769 0.00452 -2.68204 D112 0.71993 0.00004 0.00033 -0.04150 -0.04160 0.67834 D113 -2.50645 0.00023 -0.01912 0.00321 -0.01522 -2.52167 D114 -2.19714 -0.00016 -0.02455 -0.00395 -0.02813 -2.22527 D115 -0.58408 0.00027 -0.02583 0.00818 -0.01717 -0.60125 D116 2.82242 -0.00045 -0.03830 -0.02563 -0.06329 2.75913 D117 0.08748 -0.00046 0.00963 0.00040 0.01053 0.09800 D118 0.46215 -0.00025 0.00851 0.00043 0.00967 0.47182 D119 2.17153 0.00067 -0.01156 0.00804 -0.00270 2.16882 D120 -0.91069 0.00073 0.05691 0.03273 0.08993 -0.82076 D121 -0.30863 -0.00023 0.00472 0.00123 0.00630 -0.30233 D122 0.06605 -0.00003 0.00360 0.00126 0.00544 0.07149 D123 1.77542 0.00089 -0.01647 0.00887 -0.00693 1.76849 D124 -1.30680 0.00096 0.05200 0.03356 0.08571 -1.22109 D125 0.75068 0.00017 -0.00185 0.01822 0.01598 0.76667 D126 1.12536 0.00038 -0.00298 0.01825 0.01512 1.14048 D127 2.83474 0.00130 -0.02304 0.02586 0.00275 2.83749 D128 -0.24748 0.00137 0.04543 0.05055 0.09539 -0.15209 D129 -2.11451 -0.00071 -0.01350 -0.01754 -0.03159 -2.14611 D130 -1.73983 -0.00050 -0.01462 -0.01751 -0.03246 -1.77229 D131 -0.03046 0.00041 -0.03469 -0.00990 -0.04482 -0.07528 D132 -3.11268 0.00048 0.03378 0.01479 0.04781 -3.06487 Item Value Threshold Converged? Maximum Force 0.006042 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.146962 0.001800 NO RMS Displacement 0.018856 0.001200 NO Predicted change in Energy=-3.419378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763411 1.223368 0.207341 2 1 0 0.844494 1.254746 1.289385 3 1 0 1.237009 2.112782 -0.191892 4 6 0 1.447076 -0.031292 -0.327101 5 1 0 1.816835 0.029923 -1.336654 6 6 0 1.373102 -1.192243 0.289304 7 1 0 1.606257 -2.122910 -0.194818 8 1 0 0.944183 -1.274467 1.269414 9 6 0 -0.763655 1.224052 -0.206535 10 1 0 -0.843123 1.255260 -1.288802 11 1 0 -1.237600 2.113169 0.192790 12 6 0 -1.448415 -0.031080 0.325817 13 1 0 -1.821137 0.029989 1.334266 14 6 0 -1.372209 -1.192211 -0.289796 15 1 0 -1.606991 -2.122673 0.194040 16 1 0 -0.938500 -1.276794 -1.267567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085532 0.000000 3 H 1.083854 1.756267 0.000000 4 C 1.525516 2.151750 2.158579 0.000000 5 H 2.217642 3.056423 2.446423 1.076878 0.000000 6 C 2.492713 2.695800 3.342643 1.316524 2.081905 7 H 3.474147 3.767187 4.251757 2.101833 2.445980 8 H 2.720268 2.531255 3.700624 2.085005 3.042128 9 C 1.582158 2.196557 2.189226 2.545144 3.059746 10 H 2.195543 3.081412 2.503099 2.797337 2.929013 11 H 2.189977 2.504900 2.504329 3.475123 4.001085 12 C 2.545554 2.799864 3.475006 2.968193 3.664613 13 H 3.061699 2.933877 4.002429 3.666758 4.513165 14 C 3.262367 3.659943 4.211957 3.049179 3.572048 15 H 4.100606 4.314686 5.116283 3.738019 4.324266 16 H 3.364917 4.015690 4.168830 2.850741 3.050271 6 7 8 9 10 6 C 0.000000 7 H 1.074652 0.000000 8 H 1.073009 1.817188 0.000000 9 C 3.263444 4.101070 3.367155 0.000000 10 H 3.659555 4.313733 4.017269 1.085629 0.000000 11 H 4.213173 5.116847 4.170775 1.083795 1.756910 12 C 3.051326 3.738694 2.856731 1.525664 2.151288 13 H 3.576166 4.326673 3.058236 2.217684 3.055861 14 C 2.805725 3.121935 2.793487 2.493110 2.695934 15 H 3.123416 3.236691 2.895577 3.474513 3.767326 16 H 2.788279 2.888337 3.159236 2.722240 2.533939 11 12 13 14 15 11 H 0.000000 12 C 2.158689 0.000000 13 H 2.446042 1.076857 0.000000 14 C 3.343134 1.316440 2.081559 0.000000 15 H 4.251918 2.101731 2.445389 1.074699 0.000000 16 H 3.703235 2.085831 3.042411 1.072984 1.816229 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 0.760431 1.224385 0.212235 2 1 0 0.834199 1.256174 1.294791 3 1 0 1.235519 2.114317 -0.184063 4 6 0 1.449340 -0.029513 -0.317237 5 1 0 1.825794 0.031910 -1.324300 6 6 0 1.372769 -1.190389 0.298994 7 1 0 1.610409 -2.120880 -0.183281 8 1 0 0.937382 -1.272909 1.276223 9 6 0 -0.763818 1.222920 -0.211893 10 1 0 -0.836052 1.253718 -1.294679 11 1 0 -1.241617 2.111517 0.183980 12 6 0 -1.450471 -0.032973 0.316208 13 1 0 -1.830043 0.027883 1.322112 14 6 0 -1.368586 -1.194175 -0.298542 15 1 0 -1.605377 -2.124812 0.183975 16 1 0 -0.928203 -1.278454 -1.273352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715778 3.5186034 2.2732835 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4735412683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.674370400 A.U. after 11 cycles Convg = 0.2477D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005714037 -0.008960926 -0.000336041 2 1 -0.002152530 0.000489578 -0.001156820 3 1 -0.001225252 0.000735714 0.000510437 4 6 -0.008425448 0.007422697 -0.000997921 5 1 0.001337357 -0.000520321 0.001112238 6 6 0.000530169 -0.000462154 -0.001354574 7 1 0.009221053 0.001628409 0.001994682 8 1 0.002811419 -0.000255250 0.000393427 9 6 -0.005640973 -0.009332530 0.000151337 10 1 0.002057181 0.000633744 0.001229549 11 1 0.001270519 0.000761618 -0.000536466 12 6 0.008507460 0.007546336 0.001151655 13 1 -0.001410356 -0.000503937 -0.001127660 14 6 -0.000401437 -0.000820699 0.001386034 15 1 -0.009236753 0.001669144 -0.001948382 16 1 -0.002956444 -0.000031423 -0.000471493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009332530 RMS 0.003871412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004693545 RMS 0.000874605 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 Update second derivatives using D2CorX and points 6 7 DE= -4.22D-03 DEPred=-3.42D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 6.41D-01 DXNew= 4.0363D+00 1.9244D+00 Trust test= 1.23D+00 RLast= 6.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.01413 0.01555 0.01922 0.02257 Eigenvalues --- 0.02279 0.02944 0.03225 0.03634 0.03669 Eigenvalues --- 0.04008 0.04140 0.04244 0.04483 0.04845 Eigenvalues --- 0.05171 0.05306 0.05467 0.06059 0.06562 Eigenvalues --- 0.06751 0.07381 0.07952 0.08778 0.09508 Eigenvalues --- 0.10741 0.11187 0.12268 0.21113 0.22709 Eigenvalues --- 0.24429 0.25203 0.27307 0.27858 0.29052 Eigenvalues --- 0.29742 0.30506 0.31081 0.33708 0.35598 Eigenvalues --- 0.36483 0.36490 RFO step: Lambda=-3.51016180D-03 EMin= 4.14570137D-03 Quartic linear search produced a step of 1.46708. Iteration 1 RMS(Cart)= 0.02574093 RMS(Int)= 0.02433269 Iteration 2 RMS(Cart)= 0.01411958 RMS(Int)= 0.00119080 Iteration 3 RMS(Cart)= 0.00016241 RMS(Int)= 0.00117101 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00117101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00026 -0.01106 0.00166 -0.01004 2.04132 R2 2.04819 -0.00049 -0.00941 0.00455 -0.00455 2.04364 R3 2.88281 -0.00468 -0.00134 -0.01884 -0.02011 2.86269 R4 2.98984 0.00113 -0.04054 -0.00015 -0.04011 2.94973 R5 4.14898 -0.00011 -0.04097 -0.00359 -0.04457 4.10441 R6 4.13846 0.00036 -0.01292 -0.00536 -0.01805 4.12041 R7 4.81040 -0.00242 -0.00757 -0.02146 -0.02893 4.78147 R8 4.15089 -0.00015 -0.04517 -0.00350 -0.04870 4.10219 R9 5.29098 -0.00204 -0.03295 -0.03381 -0.06594 5.22503 R10 4.13704 0.00039 -0.01345 -0.00388 -0.01706 4.11998 R11 2.03500 -0.00061 -0.00106 -0.00187 -0.00293 2.03207 R12 2.48787 -0.00111 0.01118 -0.01349 -0.00149 2.48638 R13 4.80962 -0.00246 -0.00677 -0.02271 -0.02949 4.78014 R14 5.28620 -0.00199 -0.03097 -0.03249 -0.06252 5.22368 R15 5.76211 -0.00054 0.18787 0.00930 0.19437 5.95649 R16 5.38712 0.00045 0.05920 0.04553 0.10560 5.49272 R17 2.03080 -0.00137 0.00379 -0.00175 0.00052 2.03131 R18 2.02769 -0.00060 0.00091 -0.00024 0.00132 2.02901 R19 5.76617 -0.00058 0.18885 0.00899 0.19479 5.96096 R20 5.30205 0.00123 0.35943 0.03932 0.39761 5.69966 R21 5.90240 0.00378 0.37492 0.11300 0.48807 6.39047 R22 5.26908 0.00148 0.19534 0.05986 0.25648 5.52556 R23 5.89960 0.00375 0.37421 0.11292 0.48722 6.38682 R24 5.39844 0.00050 0.06207 0.04512 0.10830 5.50674 R25 5.27893 0.00149 0.19637 0.05887 0.25689 5.53582 R26 2.05154 -0.00028 -0.01048 0.00120 -0.00987 2.04167 R27 2.04808 -0.00047 -0.00966 0.00474 -0.00458 2.04350 R28 2.88309 -0.00469 -0.00078 -0.01890 -0.01960 2.86348 R29 2.03496 -0.00060 -0.00086 -0.00185 -0.00271 2.03226 R30 2.48771 -0.00103 0.01137 -0.01349 -0.00127 2.48644 R31 2.03089 -0.00139 0.00373 -0.00183 0.00035 2.03123 R32 2.02765 -0.00068 0.00115 -0.00033 0.00133 2.02898 A1 1.88683 -0.00042 -0.01330 0.00152 -0.01170 1.87513 A2 1.91719 0.00126 -0.00693 0.00850 0.00177 1.91896 A3 2.39424 -0.00070 0.00263 -0.00186 0.00009 2.39433 A4 1.63397 -0.00090 0.01320 -0.00182 0.01125 1.64521 A5 1.92841 -0.00023 -0.01591 0.00260 -0.01396 1.91444 A6 1.62763 -0.00056 0.03020 -0.00336 0.02691 1.65454 A7 1.63423 -0.00013 0.00825 -0.01058 -0.00142 1.63281 A8 2.50011 -0.00101 0.01845 -0.00540 0.01182 2.51193 A9 2.40583 0.00011 0.01226 -0.00116 0.01014 2.41597 A10 1.57120 0.00099 0.02828 0.00414 0.03246 1.60365 A11 0.82437 -0.00033 -0.00231 0.00218 -0.00027 0.82410 A12 0.93114 -0.00030 -0.00168 0.00308 0.00133 0.93247 A13 0.93554 -0.00090 -0.00515 0.00104 -0.00432 0.93122 A14 2.02146 0.00054 0.00179 0.00837 0.00981 2.03127 A15 2.13655 0.00002 0.00376 0.00319 0.00574 2.14229 A16 1.46508 -0.00031 -0.03184 -0.00412 -0.03642 1.42866 A17 1.67084 -0.00022 -0.02492 -0.00200 -0.02778 1.64306 A18 2.10407 -0.00042 0.00883 -0.00759 -0.00206 2.10201 A19 1.89085 0.00042 0.00561 0.00512 0.01021 1.90106 A20 1.50342 0.00022 0.00754 0.00210 0.00956 1.51298 A21 1.92899 0.00013 0.01019 0.00846 0.01820 1.94719 A22 1.57369 0.00021 0.02425 0.00909 0.03378 1.60747 A23 1.94331 -0.00006 0.04423 0.01068 0.05399 1.99731 A24 2.11827 0.00033 0.04979 0.01266 0.06206 2.18033 A25 0.90726 -0.00088 -0.02028 -0.00536 -0.02629 0.88097 A26 1.05210 -0.00080 -0.01069 -0.00558 -0.01696 1.03514 A27 0.95493 -0.00041 -0.02623 -0.00097 -0.02770 0.92723 A28 0.93030 -0.00042 -0.01221 -0.00277 -0.01513 0.91517 A29 2.14191 0.00004 -0.00525 -0.00028 -0.00462 2.13728 A30 2.11496 0.00018 -0.00548 0.00782 -0.00456 2.11040 A31 1.28907 -0.00054 -0.04478 -0.00971 -0.05373 1.23534 A32 1.87760 -0.00109 -0.08650 -0.01835 -0.10181 1.77580 A33 2.01734 -0.00002 -0.00054 -0.00146 -0.00402 2.01332 A34 2.13597 0.00161 0.00541 0.03876 0.04358 2.17956 A35 1.50604 0.00207 0.03428 0.04777 0.08055 1.58658 A36 1.47271 0.00166 0.02569 0.03732 0.06241 1.53512 A37 1.18493 0.00030 -0.05806 0.01010 -0.04948 1.13545 A38 1.74802 -0.00005 -0.09010 0.00619 -0.08337 1.66465 A39 0.69426 -0.00060 -0.03520 -0.01069 -0.04395 0.65030 A40 0.72518 -0.00030 -0.02633 -0.00459 -0.03008 0.69509 A41 0.61450 -0.00068 -0.03820 -0.01200 -0.04812 0.56637 A42 0.82400 -0.00032 -0.00234 0.00259 0.00011 0.82411 A43 0.93132 -0.00029 -0.00017 0.00264 0.00241 0.93373 A44 2.39221 -0.00065 0.00616 -0.00153 0.00399 2.39620 A45 1.62860 -0.00059 0.02883 -0.00357 0.02529 1.65389 A46 0.93571 -0.00089 -0.00550 0.00118 -0.00453 0.93118 A47 1.63273 -0.00087 0.01686 -0.00232 0.01441 1.64714 A48 1.63498 -0.00015 0.00859 -0.01139 -0.00191 1.63306 A49 2.40656 0.00013 0.01176 -0.00082 0.01001 2.41657 A50 2.50132 -0.00103 0.01855 -0.00620 0.01108 2.51240 A51 1.57141 0.00100 0.02789 0.00458 0.03254 1.60395 A52 1.88779 -0.00045 -0.01183 -0.00008 -0.01196 1.87583 A53 1.91627 0.00126 -0.01129 0.01054 -0.00056 1.91571 A54 1.92844 -0.00023 -0.01534 0.00232 -0.01366 1.91478 A55 0.90653 -0.00089 -0.02068 -0.00516 -0.02649 0.88004 A56 1.04966 -0.00076 -0.01085 -0.00487 -0.01636 1.03330 A57 1.89271 0.00043 0.00645 0.00533 0.01127 1.90398 A58 1.94185 -0.00005 0.04382 0.01071 0.05371 1.99556 A59 0.95406 -0.00041 -0.02507 -0.00135 -0.02693 0.92713 A60 0.92771 -0.00038 -0.01085 -0.00265 -0.01362 0.91408 A61 1.50587 0.00022 0.00803 0.00227 0.01020 1.51607 A62 2.11600 0.00034 0.05061 0.01237 0.06265 2.17866 A63 1.46446 -0.00033 -0.03175 -0.00448 -0.03672 1.42774 A64 1.93140 0.00014 0.01097 0.00876 0.01929 1.95069 A65 1.66837 -0.00019 -0.02469 -0.00175 -0.02729 1.64108 A66 1.57604 0.00022 0.02496 0.00946 0.03483 1.61087 A67 2.02134 0.00056 0.00186 0.00883 0.01038 2.03172 A68 2.13704 0.00001 0.00442 0.00240 0.00566 2.14270 A69 2.10364 -0.00043 0.00820 -0.00717 -0.00244 2.10120 A70 0.69471 -0.00061 -0.03529 -0.01072 -0.04408 0.65063 A71 0.72477 -0.00028 -0.02598 -0.00438 -0.02954 0.69523 A72 1.29057 -0.00057 -0.04445 -0.00982 -0.05359 1.23698 A73 2.13783 0.00161 0.00578 0.03881 0.04404 2.18188 A74 0.61484 -0.00069 -0.03826 -0.01211 -0.04828 0.56656 A75 1.87963 -0.00112 -0.08612 -0.01845 -0.10163 1.77800 A76 1.50738 0.00209 0.03464 0.04783 0.08103 1.58841 A77 1.17948 0.00034 -0.05827 0.01080 -0.04918 1.13030 A78 1.47502 0.00163 0.02575 0.03713 0.06231 1.53733 A79 1.74278 -0.00003 -0.09046 0.00673 -0.08336 1.65941 A80 2.14179 0.00005 -0.00467 -0.00021 -0.00392 2.13787 A81 2.11656 0.00004 -0.00714 0.00691 -0.00734 2.10921 A82 2.01563 0.00012 0.00035 -0.00047 -0.00188 2.01375 D1 -2.68325 0.00042 0.00488 -0.00149 0.00300 -2.68025 D2 0.67682 -0.00026 -0.06257 -0.02084 -0.08353 0.59330 D3 1.68189 0.00040 0.00866 -0.00947 -0.00039 1.68150 D4 1.97731 0.00022 -0.01030 -0.01173 -0.02219 1.95512 D5 -0.60309 0.00055 -0.02628 0.00736 -0.01882 -0.62191 D6 2.75699 -0.00013 -0.09373 -0.01199 -0.10534 2.65164 D7 -2.52113 0.00053 -0.02250 -0.00062 -0.02221 -2.54334 D8 -2.22571 0.00035 -0.04146 -0.00288 -0.04401 -2.26972 D9 1.50706 0.00008 -0.02154 -0.00955 -0.03157 1.47549 D10 -1.41606 -0.00060 -0.08898 -0.02890 -0.11809 -1.53415 D11 -0.41099 0.00006 -0.01775 -0.01753 -0.03496 -0.44595 D12 -0.11556 -0.00012 -0.03671 -0.01979 -0.05676 -0.17232 D13 1.99417 -0.00012 0.00679 0.00530 0.01123 2.00540 D14 -0.92895 -0.00081 -0.06066 -0.01405 -0.07529 -1.00424 D15 0.07612 -0.00015 0.01057 -0.00268 0.00784 0.08396 D16 0.37154 -0.00032 -0.00839 -0.00494 -0.01396 0.35759 D17 2.57588 0.00058 0.04510 0.00885 0.05475 2.63063 D18 2.97491 0.00064 0.02907 0.00924 0.03822 3.01313 D19 -1.92364 0.00029 0.05087 0.01531 0.06680 -1.85684 D20 2.00723 0.00053 -0.00121 0.01130 0.00918 2.01641 D21 0.37958 0.00038 0.01272 0.00221 0.01460 0.39418 D22 0.77860 0.00044 -0.00331 0.00259 -0.00193 0.77668 D23 2.16324 0.00009 0.01849 0.00866 0.02665 2.18990 D24 -0.18907 0.00033 -0.03358 0.00466 -0.03097 -0.22004 D25 2.07647 0.00023 -0.00595 -0.01102 -0.01668 2.05979 D26 2.47550 0.00030 -0.02198 -0.01064 -0.03321 2.44229 D27 -2.42305 -0.00006 -0.00018 -0.00456 -0.00463 -2.42768 D28 1.50782 0.00019 -0.05225 -0.00857 -0.06225 1.44557 D29 3.12024 0.00032 -0.00606 -0.00989 -0.01576 3.10448 D30 -2.76393 0.00038 -0.02209 -0.00951 -0.03228 -2.79621 D31 -1.37929 0.00003 -0.00029 -0.00344 -0.00370 -1.38299 D32 2.55158 0.00027 -0.05236 -0.00744 -0.06133 2.49026 D33 2.14274 -0.00044 0.02905 0.00833 0.03690 2.17963 D34 2.83707 0.00195 0.00389 0.04755 0.05127 2.88834 D35 -0.15458 0.00029 0.14012 -0.00289 0.13655 -0.01803 D36 0.76932 0.00035 0.02394 0.00706 0.02926 0.79858 D37 1.14309 0.00008 0.02295 0.00037 0.02252 1.16561 D38 -0.07597 0.00111 -0.06559 0.02530 -0.04014 -0.11611 D39 -3.06762 -0.00055 0.07064 -0.02514 0.04514 -3.02248 D40 -2.14372 -0.00049 -0.04555 -0.01519 -0.06215 -2.20588 D41 -1.76995 -0.00076 -0.04653 -0.02188 -0.06889 -1.83885 D42 2.16731 0.00129 -0.00399 0.03706 0.03531 2.20261 D43 -0.82434 -0.00037 0.13224 -0.01337 0.12059 -0.70376 D44 0.09955 -0.00031 0.01606 -0.00343 0.01330 0.11285 D45 0.47332 -0.00058 0.01507 -0.01011 0.00656 0.47988 D46 1.76647 0.00134 -0.01075 0.03211 0.02292 1.78940 D47 -1.22518 -0.00032 0.12548 -0.01832 0.10821 -1.11697 D48 -0.30128 -0.00025 0.00930 -0.00838 0.00092 -0.30037 D49 0.07249 -0.00052 0.00831 -0.01506 -0.00582 0.06666 D50 -2.42440 -0.00006 -0.00016 -0.00541 -0.00543 -2.42984 D51 -1.38129 0.00003 -0.00077 -0.00363 -0.00438 -1.38566 D52 -1.92489 0.00030 0.05084 0.01493 0.06640 -1.85850 D53 2.16040 0.00009 0.01772 0.00886 0.02610 2.18650 D54 1.50626 0.00018 -0.05268 -0.00863 -0.06274 1.44352 D55 2.54938 0.00027 -0.05330 -0.00685 -0.06168 2.48769 D56 2.00577 0.00055 -0.00169 0.01171 0.00909 2.01486 D57 -0.19212 0.00034 -0.03480 0.00564 -0.03121 -0.22333 D58 2.07673 0.00023 -0.00561 -0.01161 -0.01691 2.05981 D59 3.11984 0.00033 -0.00623 -0.00982 -0.01586 3.10399 D60 2.57624 0.00060 0.04538 0.00873 0.05491 2.63115 D61 0.37835 0.00039 0.01226 0.00267 0.01461 0.39296 D62 2.47476 0.00030 -0.02167 -0.01086 -0.03313 2.44164 D63 -2.76530 0.00039 -0.02229 -0.00908 -0.03207 -2.79738 D64 2.97427 0.00067 0.02932 0.00948 0.03870 3.01297 D65 0.77639 0.00046 -0.00380 0.00341 -0.00160 0.77478 D66 0.67900 0.00088 -0.02449 -0.00254 -0.02645 0.65256 D67 -2.72067 0.00053 0.02056 0.00582 0.02555 -2.69512 D68 -1.75583 -0.00009 -0.00551 -0.00542 -0.01179 -1.76762 D69 -0.15362 0.00030 -0.02231 0.00485 -0.01782 -0.17144 D70 -2.22905 0.00053 0.00851 0.00980 0.01866 -2.21038 D71 1.54948 0.00006 0.02954 -0.00214 0.02758 1.57706 D72 2.51431 -0.00057 0.00347 -0.01338 -0.00976 2.50456 D73 -2.16666 -0.00018 -0.01333 -0.00311 -0.01579 -2.18245 D74 2.04110 0.00005 0.01749 0.00183 0.02069 2.06179 D75 -3.02875 0.00027 0.02393 -0.00321 0.01973 -3.00902 D76 -2.06391 -0.00035 -0.00214 -0.01445 -0.01761 -2.08152 D77 -0.46170 0.00004 -0.01894 -0.00418 -0.02364 -0.48534 D78 -2.53713 0.00027 0.01188 0.00077 0.01285 -2.52428 D79 2.75950 -0.00002 0.01388 -0.00746 0.00488 2.76438 D80 -2.55884 -0.00065 -0.01219 -0.01870 -0.03246 -2.59131 D81 -0.95663 -0.00026 -0.02899 -0.00843 -0.03849 -0.99512 D82 -3.03206 -0.00003 0.00183 -0.00348 -0.00201 -3.03407 D83 -0.46338 0.00004 -0.01956 -0.00361 -0.02368 -0.48706 D84 -0.95807 -0.00027 -0.02931 -0.00827 -0.03863 -0.99670 D85 -0.15594 0.00030 -0.02320 0.00569 -0.01785 -0.17379 D86 -2.16878 -0.00018 -0.01431 -0.00265 -0.01626 -2.18504 D87 -2.53806 0.00026 0.01200 0.00146 0.01368 -2.52438 D88 -3.03274 -0.00005 0.00226 -0.00319 -0.00127 -3.03402 D89 -2.23062 0.00053 0.00836 0.01076 0.01951 -2.21111 D90 2.03973 0.00004 0.01725 0.00243 0.02109 2.06083 D91 -3.02974 0.00028 0.02374 -0.00257 0.02019 -3.00955 D92 2.75876 -0.00003 0.01399 -0.00723 0.00523 2.76400 D93 -2.72230 0.00055 0.02010 0.00673 0.02602 -2.69628 D94 1.54805 0.00007 0.02898 -0.00161 0.02760 1.57566 D95 -2.06550 -0.00032 -0.00209 -0.01353 -0.01660 -2.08211 D96 -2.56019 -0.00063 -0.01184 -0.01818 -0.03156 -2.59175 D97 -1.75806 -0.00005 -0.00573 -0.00423 -0.01077 -1.76884 D98 2.51229 -0.00054 0.00315 -0.01257 -0.00919 2.50310 D99 1.93761 -0.00063 -0.02121 -0.01757 -0.04080 1.89680 D100 1.16095 0.00069 0.05768 0.01331 0.07206 1.23300 D101 -0.40930 0.00004 -0.01662 -0.01867 -0.03498 -0.44428 D102 -0.11290 -0.00015 -0.03557 -0.02131 -0.05714 -0.17004 D103 1.51112 0.00007 -0.01949 -0.01050 -0.03048 1.48064 D104 -1.41169 -0.00062 -0.08714 -0.03031 -0.11772 -1.52941 D105 0.07725 -0.00016 0.01097 -0.00307 0.00783 0.08508 D106 0.37364 -0.00034 -0.00797 -0.00571 -0.01433 0.35932 D107 1.99767 -0.00013 0.00811 0.00510 0.01233 2.01000 D108 -0.92514 -0.00082 -0.05955 -0.01470 -0.07491 -1.00005 D109 1.68072 0.00044 0.00949 -0.00816 0.00170 1.68243 D110 1.97712 0.00026 -0.00945 -0.01080 -0.02045 1.95667 D111 -2.68204 0.00048 0.00663 0.00001 0.00620 -2.67584 D112 0.67834 -0.00022 -0.06103 -0.01979 -0.08104 0.59730 D113 -2.52167 0.00053 -0.02233 -0.00018 -0.02162 -2.54329 D114 -2.22527 0.00034 -0.04128 -0.00282 -0.04378 -2.26905 D115 -0.60125 0.00056 -0.02519 0.00799 -0.01712 -0.61837 D116 2.75913 -0.00013 -0.09285 -0.01181 -0.10436 2.65476 D117 0.09800 -0.00030 0.01544 -0.00292 0.01320 0.11120 D118 0.47182 -0.00059 0.01418 -0.00968 0.00611 0.47793 D119 2.16882 0.00129 -0.00397 0.03757 0.03574 2.20457 D120 -0.82076 -0.00039 0.13194 -0.01355 0.11980 -0.70096 D121 -0.30233 -0.00026 0.00925 -0.00827 0.00100 -0.30133 D122 0.07149 -0.00054 0.00799 -0.01504 -0.00609 0.06540 D123 1.76849 0.00133 -0.01016 0.03222 0.02355 1.79204 D124 -1.22109 -0.00034 0.12574 -0.01891 0.10760 -1.11349 D125 0.76667 0.00035 0.02345 0.00729 0.02906 0.79573 D126 1.14048 0.00006 0.02218 0.00052 0.02198 1.16246 D127 2.83749 0.00194 0.00404 0.04777 0.05161 2.88910 D128 -0.15209 0.00026 0.13994 -0.00335 0.13566 -0.01643 D129 -2.14611 -0.00050 -0.04635 -0.01543 -0.06314 -2.20925 D130 -1.77229 -0.00078 -0.04762 -0.02220 -0.07023 -1.84252 D131 -0.07528 0.00109 -0.06576 0.02505 -0.04060 -0.11588 D132 -3.06487 -0.00058 0.07014 -0.02607 0.04346 -3.02141 Item Value Threshold Converged? Maximum Force 0.004694 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.315110 0.001800 NO RMS Displacement 0.037772 0.001200 NO Predicted change in Energy=-3.970269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752784 1.202660 0.206935 2 1 0 0.825280 1.218947 1.284595 3 1 0 1.236118 2.096183 -0.163917 4 6 0 1.456142 -0.022521 -0.339924 5 1 0 1.836654 0.052751 -1.342856 6 6 0 1.479192 -1.173548 0.297075 7 1 0 1.773006 -2.091005 -0.179799 8 1 0 1.004786 -1.284122 1.253923 9 6 0 -0.752448 1.203390 -0.206327 10 1 0 -0.826456 1.218195 -1.284092 11 1 0 -1.235336 2.097006 0.164671 12 6 0 -1.457291 -0.022210 0.338840 13 1 0 -1.841912 0.053071 1.340306 14 6 0 -1.477801 -1.173820 -0.297251 15 1 0 -1.773482 -2.091122 0.178670 16 1 0 -0.998500 -1.284237 -1.251656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080219 0.000000 3 H 1.081446 1.742561 0.000000 4 C 1.514872 2.139694 2.137357 0.000000 5 H 2.213350 3.047358 2.434369 1.075328 0.000000 6 C 2.486395 2.669612 3.311002 1.315736 2.078692 7 H 3.469676 3.741446 4.221498 2.098731 2.439764 8 H 2.709940 2.509685 3.672907 2.082236 3.036857 9 C 1.560932 2.170787 2.180200 2.529541 3.052723 10 H 2.171958 3.053913 2.505967 2.764251 2.907554 11 H 2.180427 2.504267 2.493202 3.462811 3.986068 12 C 2.530244 2.764969 3.463352 2.991456 3.699162 13 H 3.055901 2.911406 3.988893 3.702168 4.553154 14 C 3.298086 3.678554 4.251595 3.152037 3.685565 15 H 4.151123 4.351229 5.168035 3.870210 4.465907 16 H 3.373298 4.003083 4.195704 2.906622 3.135914 6 7 8 9 10 6 C 0.000000 7 H 1.074925 0.000000 8 H 1.073707 1.815704 0.000000 9 C 3.299009 4.151104 3.377562 0.000000 10 H 3.679203 4.350572 4.007064 1.080404 0.000000 11 H 4.252377 5.167999 4.199600 1.081374 1.743102 12 C 3.154402 3.870881 2.914039 1.515291 2.137864 13 H 3.690889 4.469387 3.146306 2.214101 3.045674 14 C 3.016129 3.379759 2.929428 2.487073 2.668303 15 H 3.381693 3.564559 3.086453 3.470526 3.740068 16 H 2.924000 3.079123 3.207972 2.709528 2.508548 11 12 13 14 15 11 H 0.000000 12 C 2.137913 0.000000 13 H 2.434691 1.075423 0.000000 14 C 3.312169 1.315766 2.078324 0.000000 15 H 4.222584 2.099055 2.439600 1.074882 0.000000 16 H 3.673537 2.081557 3.036116 1.073690 1.815900 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 0.751151 1.201887 0.208401 2 1 0 0.821308 1.218458 1.286211 3 1 0 1.234461 2.095779 -0.161591 4 6 0 1.456814 -0.022757 -0.336690 5 1 0 1.839419 0.052663 -1.338815 6 6 0 1.479550 -1.173633 0.300592 7 1 0 1.775236 -2.090916 -0.175460 8 1 0 1.003184 -1.284451 1.256438 9 6 0 -0.753186 1.201147 -0.208107 10 1 0 -0.824884 1.215665 -1.286032 11 1 0 -1.237696 2.094392 0.161667 12 6 0 -1.458075 -0.024991 0.335790 13 1 0 -1.844924 0.050138 1.336409 14 6 0 -1.476153 -1.176749 -0.300108 15 1 0 -1.772015 -2.094227 0.175361 16 1 0 -0.994694 -1.286917 -1.253455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6821206 3.3082878 2.2123980 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6279577176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.679588657 A.U. after 12 cycles Convg = 0.3354D-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 0.006748110 -0.004117493 0.000427485 2 1 -0.000820843 -0.000383782 0.002971239 3 1 -0.001667178 0.003286855 -0.000948811 4 6 -0.001756666 0.002404129 0.001816130 5 1 0.001205491 0.000195677 -0.000066411 6 6 -0.009394920 -0.004315339 -0.005368823 7 1 0.009280357 0.002300752 0.002252335 8 1 0.005732135 0.000641326 0.002148006 9 6 -0.007017743 -0.004621111 -0.000764814 10 1 0.001052328 -0.000086858 -0.002870775 11 1 0.001636529 0.003276550 0.000932950 12 6 0.001717495 0.002439218 -0.001323110 13 1 -0.001190551 0.000260234 0.000013371 14 6 0.009568811 -0.004109338 0.005273504 15 1 -0.009259545 0.002308888 -0.002260737 16 1 -0.005833809 0.000520293 -0.002231537 ------------------------------------------------------------------- Cartesian Forces: Max 0.009568811 RMS 0.003950841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002415393 RMS 0.000737302 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 7 8 DE= -5.22D-03 DEPred=-3.97D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 4.0363D+00 3.3896D+00 Trust test= 1.31D+00 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00274 0.01310 0.01537 0.01945 0.02221 Eigenvalues --- 0.02270 0.02918 0.03096 0.03502 0.03593 Eigenvalues --- 0.03926 0.04160 0.04227 0.04389 0.04729 Eigenvalues --- 0.04893 0.05164 0.05431 0.06233 0.06551 Eigenvalues --- 0.06831 0.07577 0.08127 0.08483 0.09351 Eigenvalues --- 0.10759 0.11158 0.11885 0.21260 0.22570 Eigenvalues --- 0.24131 0.24978 0.27228 0.28181 0.29216 Eigenvalues --- 0.29613 0.30472 0.31521 0.33792 0.35708 Eigenvalues --- 0.36483 0.36556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.61214779D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.68206 -0.68206 Iteration 1 RMS(Cart)= 0.02898268 RMS(Int)= 0.02391842 Iteration 2 RMS(Cart)= 0.01395905 RMS(Int)= 0.00104684 Iteration 3 RMS(Cart)= 0.00015480 RMS(Int)= 0.00102652 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00102652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04132 0.00141 -0.00685 0.00503 -0.00190 2.03942 R2 2.04364 0.00133 -0.00310 0.00303 0.00012 2.04376 R3 2.86269 -0.00091 -0.01372 -0.01090 -0.02425 2.83844 R4 2.94973 0.00084 -0.02736 0.03427 0.00710 2.95684 R5 4.10441 0.00100 -0.03040 0.01785 -0.01320 4.09121 R6 4.12041 0.00065 -0.01231 0.01705 0.00500 4.12541 R7 4.78147 -0.00038 -0.01973 0.01324 -0.00587 4.77560 R8 4.10219 0.00110 -0.03321 0.01805 -0.01582 4.08638 R9 5.22503 -0.00028 -0.04498 -0.01443 -0.05882 5.16622 R10 4.11998 0.00067 -0.01163 0.01719 0.00585 4.12583 R11 2.03207 0.00050 -0.00200 0.00252 0.00052 2.03260 R12 2.48638 -0.00040 -0.00102 0.00771 0.00675 2.49313 R13 4.78014 -0.00038 -0.02011 0.01390 -0.00564 4.77450 R14 5.22368 -0.00025 -0.04264 -0.01257 -0.05454 5.16913 R15 5.95649 -0.00067 0.13257 0.05249 0.18338 6.13987 R16 5.49272 0.00123 0.07203 0.09802 0.17051 5.66323 R17 2.03131 -0.00119 0.00035 0.00056 0.00054 2.03186 R18 2.02901 -0.00047 0.00090 -0.00037 0.00057 2.02959 R19 5.96096 -0.00065 0.13285 0.05287 0.18379 6.14475 R20 5.69966 -0.00044 0.27119 0.07551 0.34584 6.04550 R21 6.39047 0.00240 0.33289 0.15702 0.48878 6.87926 R22 5.52556 0.00134 0.17493 0.10057 0.27758 5.80314 R23 6.38682 0.00242 0.33231 0.15727 0.48841 6.87523 R24 5.50674 0.00121 0.07387 0.09664 0.17115 5.67788 R25 5.53582 0.00129 0.17521 0.09934 0.27693 5.81275 R26 2.04167 0.00140 -0.00673 0.00474 -0.00208 2.03959 R27 2.04350 0.00137 -0.00312 0.00307 0.00017 2.04367 R28 2.86348 -0.00098 -0.01337 -0.01105 -0.02408 2.83941 R29 2.03226 0.00046 -0.00185 0.00235 0.00050 2.03276 R30 2.48644 -0.00038 -0.00087 0.00775 0.00696 2.49340 R31 2.03123 -0.00119 0.00024 0.00054 0.00040 2.03164 R32 2.02898 -0.00048 0.00091 -0.00024 0.00057 2.02955 A1 1.87513 0.00022 -0.00798 0.00724 -0.00104 1.87409 A2 1.91896 0.00045 0.00121 0.00669 0.00819 1.92715 A3 2.39433 -0.00015 0.00006 -0.01009 -0.01102 2.38331 A4 1.64521 -0.00063 0.00767 -0.00294 0.00475 1.64996 A5 1.91444 0.00077 -0.00952 0.01226 0.00274 1.91718 A6 1.65454 -0.00091 0.01835 -0.00295 0.01594 1.67047 A7 1.63281 -0.00118 -0.00097 -0.02003 -0.02048 1.61233 A8 2.51193 -0.00091 0.00807 -0.01522 -0.00886 2.50307 A9 2.41597 0.00022 0.00691 -0.00300 0.00282 2.41879 A10 1.60365 -0.00012 0.02214 0.00577 0.02820 1.63185 A11 0.82410 0.00046 -0.00019 0.00020 -0.00005 0.82405 A12 0.93247 0.00025 0.00091 -0.00219 -0.00117 0.93131 A13 0.93122 0.00031 -0.00294 -0.00113 -0.00406 0.92716 A14 2.03127 0.00014 0.00669 0.00020 0.00699 2.03826 A15 2.14229 0.00028 0.00391 0.00717 0.01029 2.15258 A16 1.42866 0.00019 -0.02484 -0.00261 -0.02827 1.40040 A17 1.64306 0.00007 -0.01895 -0.00146 -0.02167 1.62139 A18 2.10201 -0.00036 -0.00140 -0.00506 -0.01089 2.09113 A19 1.90106 0.00019 0.00696 0.00039 0.00771 1.90877 A20 1.51298 -0.00017 0.00652 -0.00090 0.00641 1.51938 A21 1.94719 0.00019 0.01241 0.01116 0.02392 1.97111 A22 1.60747 0.00018 0.02304 0.01463 0.03834 1.64581 A23 1.99731 0.00015 0.03683 0.01076 0.04724 2.04455 A24 2.18033 0.00037 0.04233 0.00928 0.05115 2.23148 A25 0.88097 -0.00008 -0.01793 -0.00648 -0.02510 0.85586 A26 1.03514 -0.00024 -0.01157 -0.00729 -0.01958 1.01556 A27 0.92723 0.00024 -0.01889 -0.00291 -0.02220 0.90502 A28 0.91517 -0.00007 -0.01032 -0.00404 -0.01471 0.90046 A29 2.13728 0.00009 -0.00315 0.00010 0.00001 2.13729 A30 2.11040 0.00009 -0.00311 0.00796 0.00087 2.11127 A31 1.23534 -0.00019 -0.03665 -0.01182 -0.04776 1.18758 A32 1.77580 -0.00049 -0.06944 -0.01893 -0.08587 1.68993 A33 2.01332 0.00043 -0.00274 0.00349 -0.00045 2.01288 A34 2.17956 0.00188 0.02973 0.04457 0.07403 2.25358 A35 1.58658 0.00216 0.05494 0.05724 0.11099 1.69757 A36 1.53512 0.00183 0.04257 0.04166 0.08516 1.62027 A37 1.13545 0.00099 -0.03375 0.01227 -0.02102 1.11443 A38 1.66465 0.00077 -0.05686 0.00661 -0.04958 1.61507 A39 0.65030 -0.00037 -0.02998 -0.01198 -0.04028 0.61003 A40 0.69509 -0.00013 -0.02052 -0.00573 -0.02532 0.66977 A41 0.56637 -0.00039 -0.03282 -0.01438 -0.04448 0.52189 A42 0.82411 0.00047 0.00007 0.00030 0.00031 0.82441 A43 0.93373 0.00019 0.00165 -0.00267 -0.00091 0.93283 A44 2.39620 -0.00025 0.00272 -0.01007 -0.00833 2.38787 A45 1.65389 -0.00086 0.01725 -0.00292 0.01488 1.66877 A46 0.93118 0.00032 -0.00309 -0.00102 -0.00411 0.92707 A47 1.64714 -0.00075 0.00983 -0.00307 0.00674 1.65388 A48 1.63306 -0.00121 -0.00130 -0.02011 -0.02092 1.61214 A49 2.41657 0.00023 0.00683 -0.00337 0.00233 2.41890 A50 2.51240 -0.00092 0.00756 -0.01548 -0.00961 2.50278 A51 1.60395 -0.00010 0.02220 0.00557 0.02808 1.63203 A52 1.87583 0.00013 -0.00816 0.00699 -0.00151 1.87433 A53 1.91571 0.00064 -0.00038 0.00798 0.00790 1.92361 A54 1.91478 0.00076 -0.00932 0.01173 0.00244 1.91722 A55 0.88004 -0.00007 -0.01807 -0.00632 -0.02507 0.85497 A56 1.03330 -0.00022 -0.01116 -0.00718 -0.01902 1.01429 A57 1.90398 0.00018 0.00768 0.00044 0.00846 1.91243 A58 1.99556 0.00015 0.03664 0.01050 0.04689 2.04245 A59 0.92713 0.00020 -0.01837 -0.00305 -0.02183 0.90530 A60 0.91408 -0.00011 -0.00929 -0.00426 -0.01388 0.90021 A61 1.51607 -0.00016 0.00696 -0.00094 0.00679 1.52286 A62 2.17866 0.00032 0.04273 0.00896 0.05131 2.22997 A63 1.42774 0.00019 -0.02505 -0.00236 -0.02822 1.39953 A64 1.95069 0.00020 0.01315 0.01146 0.02495 1.97563 A65 1.64108 0.00008 -0.01861 -0.00119 -0.02106 1.62002 A66 1.61087 0.00019 0.02375 0.01503 0.03942 1.65029 A67 2.03172 0.00014 0.00708 0.00014 0.00732 2.03905 A68 2.14270 0.00025 0.00386 0.00662 0.00972 2.15242 A69 2.10120 -0.00034 -0.00166 -0.00437 -0.01063 2.09058 A70 0.65063 -0.00037 -0.03006 -0.01194 -0.04034 0.61029 A71 0.69523 -0.00013 -0.02015 -0.00590 -0.02513 0.67010 A72 1.23698 -0.00018 -0.03655 -0.01168 -0.04761 1.18937 A73 2.18188 0.00188 0.03004 0.04449 0.07429 2.25617 A74 0.56656 -0.00040 -0.03293 -0.01428 -0.04449 0.52207 A75 1.77800 -0.00049 -0.06932 -0.01879 -0.08569 1.69231 A76 1.58841 0.00215 0.05527 0.05716 0.11128 1.69969 A77 1.13030 0.00102 -0.03354 0.01264 -0.02060 1.10970 A78 1.53733 0.00182 0.04250 0.04177 0.08523 1.62255 A79 1.65941 0.00080 -0.05686 0.00720 -0.04914 1.61027 A80 2.13787 0.00007 -0.00267 -0.00024 0.00017 2.13804 A81 2.10921 0.00009 -0.00501 0.00892 -0.00024 2.10898 A82 2.01375 0.00045 -0.00128 0.00302 0.00076 2.01451 D1 -2.68025 -0.00011 0.00205 -0.00744 -0.00525 -2.68550 D2 0.59330 -0.00054 -0.05697 -0.02702 -0.08392 0.50938 D3 1.68150 -0.00042 -0.00027 -0.01866 -0.01870 1.66279 D4 1.95512 -0.00036 -0.01514 -0.02313 -0.03807 1.91705 D5 -0.62191 0.00090 -0.01284 0.01275 0.00009 -0.62182 D6 2.65164 0.00047 -0.07185 -0.00683 -0.07858 2.57306 D7 -2.54334 0.00059 -0.01515 0.00153 -0.01337 -2.55671 D8 -2.26972 0.00065 -0.03002 -0.00294 -0.03274 -2.30245 D9 1.47549 0.00012 -0.02153 -0.00891 -0.03048 1.44501 D10 -1.53415 -0.00031 -0.08055 -0.02849 -0.10914 -1.64329 D11 -0.44595 -0.00019 -0.02384 -0.02013 -0.04393 -0.48988 D12 -0.17232 -0.00013 -0.03871 -0.02461 -0.06330 -0.23562 D13 2.00540 0.00020 0.00766 0.00650 0.01387 2.01927 D14 -1.00424 -0.00023 -0.05135 -0.01308 -0.06480 -1.06904 D15 0.08396 -0.00011 0.00535 -0.00472 0.00042 0.08438 D16 0.35759 -0.00005 -0.00952 -0.00919 -0.01895 0.33863 D17 2.63063 0.00034 0.03734 0.01943 0.05661 2.68724 D18 3.01313 0.00043 0.02607 0.01779 0.04363 3.05676 D19 -1.85684 0.00045 0.04556 0.03304 0.07896 -1.77788 D20 2.01641 0.00061 0.00626 0.02840 0.03434 2.05075 D21 0.39418 -0.00001 0.00996 0.00132 0.01066 0.40484 D22 0.77668 0.00008 -0.00131 -0.00032 -0.00232 0.77436 D23 2.18990 0.00010 0.01818 0.01493 0.03301 2.22291 D24 -0.22004 0.00026 -0.02112 0.01028 -0.01161 -0.23165 D25 2.05979 -0.00022 -0.01138 -0.01442 -0.02609 2.03370 D26 2.44229 -0.00013 -0.02265 -0.01606 -0.03907 2.40322 D27 -2.42768 -0.00011 -0.00316 -0.00081 -0.00374 -2.43142 D28 1.44557 0.00005 -0.04246 -0.00546 -0.04836 1.39721 D29 3.10448 0.00015 -0.01075 -0.01274 -0.02392 3.08056 D30 -2.79621 0.00024 -0.02202 -0.01438 -0.03690 -2.83311 D31 -1.38299 0.00025 -0.00253 0.00087 -0.00157 -1.38456 D32 2.49026 0.00042 -0.04183 -0.00377 -0.04619 2.44406 D33 2.17963 -0.00019 0.02517 0.01217 0.03718 2.21681 D34 2.88834 0.00238 0.03497 0.05286 0.08779 2.97613 D35 -0.01803 -0.00083 0.09314 -0.00799 0.08557 0.06755 D36 0.79858 0.00025 0.01996 0.00631 0.02459 0.82317 D37 1.16561 0.00005 0.01536 -0.00448 0.01068 1.17629 D38 -0.11611 0.00189 -0.02738 0.03208 0.00548 -0.11063 D39 -3.02248 -0.00132 0.03079 -0.02877 0.00327 -3.01922 D40 -2.20588 -0.00024 -0.04239 -0.01447 -0.05772 -2.26359 D41 -1.83885 -0.00044 -0.04699 -0.02526 -0.07162 -1.91047 D42 2.20261 0.00196 0.02408 0.03999 0.06602 2.26863 D43 -0.70376 -0.00125 0.08225 -0.02085 0.06380 -0.63996 D44 0.11285 -0.00017 0.00907 -0.00656 0.00282 0.11567 D45 0.47988 -0.00037 0.00447 -0.01734 -0.01109 0.46879 D46 1.78940 0.00162 0.01564 0.03398 0.05013 1.83952 D47 -1.11697 -0.00159 0.07380 -0.02686 0.04791 -1.06906 D48 -0.30037 -0.00051 0.00062 -0.01257 -0.01307 -0.31344 D49 0.06666 -0.00071 -0.00397 -0.02335 -0.02698 0.03968 D50 -2.42984 -0.00016 -0.00370 -0.00168 -0.00511 -2.43495 D51 -1.38566 0.00024 -0.00298 0.00030 -0.00258 -1.38824 D52 -1.85850 0.00044 0.04529 0.03133 0.07696 -1.78154 D53 2.18650 0.00011 0.01780 0.01495 0.03268 2.21918 D54 1.44352 0.00003 -0.04279 -0.00548 -0.04868 1.39484 D55 2.48769 0.00043 -0.04207 -0.00350 -0.04615 2.44155 D56 2.01486 0.00062 0.00620 0.02753 0.03339 2.04824 D57 -0.22333 0.00029 -0.02129 0.01114 -0.01088 -0.23421 D58 2.05981 -0.00025 -0.01153 -0.01489 -0.02670 2.03311 D59 3.10399 0.00015 -0.01081 -0.01291 -0.02417 3.07982 D60 2.63115 0.00034 0.03746 0.01812 0.05537 2.68652 D61 0.39296 0.00001 0.00997 0.00174 0.01110 0.40406 D62 2.44164 -0.00015 -0.02260 -0.01639 -0.03933 2.40231 D63 -2.79738 0.00025 -0.02188 -0.01441 -0.03679 -2.83417 D64 3.01297 0.00044 0.02639 0.01662 0.04275 3.05572 D65 0.77478 0.00012 -0.00109 0.00023 -0.00153 0.77326 D66 0.65256 0.00040 -0.01804 -0.00154 -0.01941 0.63314 D67 -2.69512 0.00024 0.01743 0.00315 0.02028 -2.67484 D68 -1.76762 -0.00016 -0.00804 -0.01102 -0.01897 -1.78659 D69 -0.17144 0.00020 -0.01215 0.00909 -0.00303 -0.17447 D70 -2.21038 0.00029 0.01273 0.01804 0.03182 -2.17856 D71 1.57706 0.00002 0.01881 0.00359 0.02298 1.60003 D72 2.50456 -0.00039 -0.00666 -0.01059 -0.01627 2.48828 D73 -2.18245 -0.00002 -0.01077 0.00953 -0.00034 -2.18278 D74 2.06179 0.00007 0.01411 0.01847 0.03452 2.09631 D75 -3.00902 0.00009 0.01346 -0.00651 0.00631 -3.00271 D76 -2.08152 -0.00031 -0.01201 -0.02068 -0.03294 -2.11446 D77 -0.48534 0.00005 -0.01612 -0.00057 -0.01700 -0.50234 D78 -2.52428 0.00014 0.00876 0.00837 0.01786 -2.50643 D79 2.76438 -0.00023 0.00333 -0.01064 -0.00868 2.75570 D80 -2.59131 -0.00064 -0.02214 -0.02481 -0.04793 -2.63923 D81 -0.99512 -0.00028 -0.02626 -0.00470 -0.03199 -1.02712 D82 -3.03407 -0.00019 -0.00137 0.00425 0.00287 -3.03121 D83 -0.48706 0.00006 -0.01615 -0.00010 -0.01656 -0.50362 D84 -0.99670 -0.00029 -0.02635 -0.00454 -0.03191 -1.02861 D85 -0.17379 0.00023 -0.01217 0.00977 -0.00238 -0.17616 D86 -2.18504 -0.00001 -0.01109 0.01017 0.00001 -2.18503 D87 -2.52438 0.00014 0.00933 0.00868 0.01874 -2.50564 D88 -3.03402 -0.00021 -0.00087 0.00424 0.00338 -3.03063 D89 -2.21111 0.00031 0.01331 0.01854 0.03292 -2.17819 D90 2.06083 0.00008 0.01439 0.01894 0.03531 2.09613 D91 -3.00955 0.00010 0.01377 -0.00607 0.00706 -3.00249 D92 2.76400 -0.00025 0.00357 -0.01051 -0.00829 2.75571 D93 -2.69628 0.00027 0.01775 0.00380 0.02124 -2.67503 D94 1.57566 0.00004 0.01883 0.00420 0.02364 1.59929 D95 -2.08211 -0.00030 -0.01133 -0.02054 -0.03205 -2.11416 D96 -2.59175 -0.00065 -0.02153 -0.02498 -0.04740 -2.63915 D97 -1.76884 -0.00013 -0.00735 -0.01067 -0.01787 -1.78671 D98 2.50310 -0.00036 -0.00627 -0.01027 -0.01548 2.48762 D99 1.89680 -0.00022 -0.02783 -0.02491 -0.05449 1.84231 D100 1.23300 -0.00013 0.04915 0.01781 0.06774 1.30074 D101 -0.44428 -0.00024 -0.02386 -0.02105 -0.04482 -0.48910 D102 -0.17004 -0.00019 -0.03897 -0.02564 -0.06457 -0.23461 D103 1.48064 0.00008 -0.02079 -0.00936 -0.03019 1.45045 D104 -1.52941 -0.00037 -0.08029 -0.02969 -0.11011 -1.63952 D105 0.08508 -0.00012 0.00534 -0.00506 0.00006 0.08514 D106 0.35932 -0.00007 -0.00977 -0.00965 -0.01969 0.33963 D107 2.01000 0.00019 0.00841 0.00662 0.01469 2.02469 D108 -1.00005 -0.00025 -0.05109 -0.01371 -0.06523 -1.06529 D109 1.68243 -0.00040 0.00116 -0.01824 -0.01684 1.66558 D110 1.95667 -0.00035 -0.01395 -0.02283 -0.03660 1.92007 D111 -2.67584 -0.00008 0.00423 -0.00656 -0.00222 -2.67805 D112 0.59730 -0.00053 -0.05527 -0.02689 -0.08214 0.51516 D113 -2.54329 0.00060 -0.01475 0.00201 -0.01247 -2.55576 D114 -2.26905 0.00064 -0.02986 -0.00258 -0.03222 -2.30127 D115 -0.61837 0.00091 -0.01168 0.01370 0.00216 -0.61621 D116 2.65476 0.00047 -0.07118 -0.00663 -0.07776 2.57700 D117 0.11120 -0.00014 0.00900 -0.00611 0.00319 0.11439 D118 0.47793 -0.00035 0.00417 -0.01686 -0.01091 0.46702 D119 2.20457 0.00198 0.02438 0.04041 0.06670 2.27126 D120 -0.70096 -0.00126 0.08171 -0.02090 0.06298 -0.63799 D121 -0.30133 -0.00052 0.00068 -0.01235 -0.01279 -0.31412 D122 0.06540 -0.00072 -0.00415 -0.02310 -0.02690 0.03851 D123 1.79204 0.00161 0.01606 0.03417 0.05071 1.84275 D124 -1.11349 -0.00163 0.07339 -0.02714 0.04699 -1.06650 D125 0.79573 0.00027 0.01982 0.00690 0.02504 0.82077 D126 1.16246 0.00006 0.01499 -0.00385 0.01094 1.17340 D127 2.88910 0.00239 0.03520 0.05343 0.08854 2.97764 D128 -0.01643 -0.00085 0.09253 -0.00789 0.08482 0.06839 D129 -2.20925 -0.00023 -0.04307 -0.01458 -0.05850 -2.26775 D130 -1.84252 -0.00043 -0.04790 -0.02533 -0.07260 -1.91512 D131 -0.11588 0.00189 -0.02769 0.03194 0.00500 -0.11088 D132 -3.02141 -0.00135 0.02964 -0.02938 0.00128 -3.02013 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.342843 0.001800 NO RMS Displacement 0.040543 0.001200 NO Predicted change in Energy=-2.717085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753295 1.183235 0.212174 2 1 0 0.802569 1.180942 1.290260 3 1 0 1.231777 2.090361 -0.131116 4 6 0 1.467882 -0.013496 -0.347579 5 1 0 1.863334 0.080095 -1.343462 6 6 0 1.573155 -1.161030 0.294802 7 1 0 1.954431 -2.051117 -0.172593 8 1 0 1.089296 -1.310582 1.241910 9 6 0 -0.752796 1.183883 -0.212033 10 1 0 -0.805704 1.180210 -1.290032 11 1 0 -1.230401 2.091151 0.131949 12 6 0 -1.468675 -0.013053 0.347002 13 1 0 -1.868969 0.081159 1.340982 14 6 0 -1.571205 -1.161392 -0.294678 15 1 0 -1.954500 -2.051248 0.171232 16 1 0 -1.082753 -1.309503 -1.239627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079214 0.000000 3 H 1.081512 1.741140 0.000000 4 C 1.502040 2.133505 2.128101 0.000000 5 H 2.206605 3.045255 2.431011 1.075604 0.000000 6 C 2.484870 2.658867 3.296891 1.319307 2.075693 7 H 3.471571 3.730004 4.204258 2.102201 2.433372 8 H 2.718892 2.508434 3.670410 2.086201 3.035995 9 C 1.564692 2.162418 2.183295 2.526559 3.056569 10 H 2.164973 3.040469 2.514515 2.735387 2.887363 11 H 2.183071 2.510604 2.476191 3.455462 3.973963 12 C 2.527139 2.733845 3.456209 3.017583 3.737462 13 H 3.060237 2.889500 3.977259 3.740959 4.597426 14 C 3.340281 3.692338 4.296202 3.249079 3.799644 15 H 4.218497 4.393257 5.234186 4.016753 4.627394 16 H 3.419436 4.019588 4.259685 2.996852 3.259016 6 7 8 9 10 6 C 0.000000 7 H 1.075213 0.000000 8 H 1.074011 1.815948 0.000000 9 C 3.341489 4.218513 3.424851 0.000000 10 H 3.694872 4.394142 4.025643 1.079304 0.000000 11 H 4.296875 5.233955 4.264363 1.081465 1.741325 12 C 3.251662 4.017628 3.004606 1.502550 2.131499 13 H 3.806015 4.632051 3.270793 2.207645 3.043137 14 C 3.199139 3.638217 3.075975 2.485345 2.657033 15 H 3.640345 3.924023 3.310533 3.472328 3.727916 16 H 3.070890 3.303488 3.297851 2.716947 2.505588 11 12 13 14 15 11 H 0.000000 12 C 2.128543 0.000000 13 H 2.430966 1.075690 0.000000 14 C 3.298059 1.319449 2.075567 0.000000 15 H 4.205394 2.102656 2.433679 1.075096 0.000000 16 H 3.669806 2.084973 3.035066 1.073989 1.816771 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 -0.752322 1.182019 -0.210812 2 1 0 -0.803475 1.179868 -1.288811 3 1 0 -1.229326 2.089578 0.133387 4 6 0 -1.467093 -0.014068 0.350082 5 1 0 -1.860718 0.079819 1.346660 6 6 0 -1.574597 -1.161444 -0.292213 7 1 0 -1.955920 -2.051201 0.175769 8 1 0 -1.092533 -1.311382 -1.240175 9 6 0 0.754505 1.181170 0.210770 10 1 0 0.809286 1.177352 1.288676 11 1 0 1.232390 2.088005 -0.133965 12 6 0 1.468249 -0.016410 -0.349612 13 1 0 1.866903 0.077500 -1.344280 14 6 0 1.570784 -1.164904 0.291789 15 1 0 1.952404 -2.055091 -0.174864 16 1 0 1.083834 -1.312625 1.237576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7774271 3.1125121 2.1441446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3361427695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683509430 A.U. after 12 cycles Convg = 0.7440D-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 -0.002329231 0.001066807 0.001845091 2 1 0.000783371 -0.000859043 0.003687249 3 1 -0.001417530 0.003038858 -0.001331167 4 6 0.006537498 -0.006078868 0.003793947 5 1 0.000261014 0.000878662 -0.000291515 6 6 -0.012397253 -0.002868971 -0.008237710 7 1 0.006801033 0.003099493 0.001529594 8 1 0.006347337 0.001702274 0.002997977 9 6 0.001883760 0.000653093 -0.002032177 10 1 -0.000382152 -0.000582165 -0.003648148 11 1 0.001373403 0.003028853 0.001310110 12 6 -0.006657852 -0.006126259 -0.003463025 13 1 -0.000174335 0.000925902 0.000269443 14 6 0.012545848 -0.002351766 0.008178763 15 1 -0.006756344 0.003049810 -0.001556688 16 1 -0.006418567 0.001423319 -0.003051742 ------------------------------------------------------------------- Cartesian Forces: Max 0.012545848 RMS 0.004430756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003282103 RMS 0.000831297 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 8 9 DE= -3.92D-03 DEPred=-2.72D-03 R= 1.44D+00 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 5.0454D+00 3.3151D+00 Trust test= 1.44D+00 RLast= 1.11D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00185 0.01142 0.01551 0.01881 0.02168 Eigenvalues --- 0.02265 0.02914 0.02970 0.03371 0.03521 Eigenvalues --- 0.03679 0.03931 0.04107 0.04218 0.04420 Eigenvalues --- 0.04793 0.05166 0.05389 0.06379 0.06477 Eigenvalues --- 0.06970 0.07685 0.08070 0.08454 0.09234 Eigenvalues --- 0.10750 0.11195 0.11517 0.22358 0.22469 Eigenvalues --- 0.23965 0.24727 0.27558 0.28320 0.29179 Eigenvalues --- 0.29447 0.30340 0.31684 0.33842 0.35961 Eigenvalues --- 0.36483 0.36574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-6.51153050D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.97095 -1.10449 0.13354 Iteration 1 RMS(Cart)= 0.03653430 RMS(Int)= 0.03195507 Iteration 2 RMS(Cart)= 0.01647356 RMS(Int)= 0.00365070 Iteration 3 RMS(Cart)= 0.00208178 RMS(Int)= 0.00157817 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00157815 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157815 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03942 0.00147 -0.00050 0.00441 0.00478 2.04420 R2 2.04376 0.00206 0.00073 0.00412 0.00473 2.04849 R3 2.83844 0.00268 -0.02086 0.01181 -0.00771 2.83073 R4 2.95684 -0.00097 0.01226 -0.05832 -0.04648 2.91036 R5 4.09121 0.00050 -0.00686 -0.02644 -0.03468 4.05653 R6 4.12541 -0.00035 0.00726 -0.05260 -0.04493 4.08047 R7 4.77560 0.00093 -0.00183 -0.03133 -0.03185 4.74375 R8 4.08638 0.00068 -0.00885 -0.02482 -0.03507 4.05131 R9 5.16622 0.00115 -0.04830 -0.02435 -0.07225 5.09397 R10 4.12583 -0.00033 0.00796 -0.05221 -0.04383 4.08200 R11 2.03260 0.00044 0.00090 -0.00017 0.00073 2.03333 R12 2.49313 -0.00321 0.00675 -0.01223 -0.00710 2.48603 R13 4.77450 0.00095 -0.00153 -0.03095 -0.03111 4.74340 R14 5.16913 0.00113 -0.04461 -0.02422 -0.06842 5.10071 R15 6.13987 -0.00080 0.15210 0.04419 0.19688 6.33675 R16 5.66323 0.00117 0.15146 0.10684 0.25638 5.91961 R17 2.03186 -0.00139 0.00046 -0.00220 0.00059 2.03245 R18 2.02959 -0.00009 0.00038 0.00054 0.00072 2.03030 R19 6.14475 -0.00076 0.15244 0.04437 0.19736 6.34211 R20 6.04550 -0.00097 0.28270 0.06686 0.35104 6.39654 R21 6.87926 0.00119 0.40940 0.15471 0.56102 7.44028 R22 5.80314 0.00111 0.23527 0.10957 0.34754 6.15068 R23 6.87523 0.00122 0.40916 0.15512 0.56120 7.43643 R24 5.67788 0.00110 0.15171 0.10516 0.25495 5.93283 R25 5.81275 0.00101 0.23458 0.10810 0.34538 6.15813 R26 2.03959 0.00151 -0.00070 0.00430 0.00443 2.04402 R27 2.04367 0.00211 0.00078 0.00424 0.00488 2.04856 R28 2.83941 0.00258 -0.02076 0.01141 -0.00809 2.83132 R29 2.03276 0.00039 0.00085 -0.00027 0.00058 2.03334 R30 2.49340 -0.00328 0.00693 -0.01237 -0.00706 2.48634 R31 2.03164 -0.00135 0.00035 -0.00205 0.00063 2.03227 R32 2.02955 -0.00004 0.00037 0.00061 0.00081 2.03035 A1 1.87409 0.00032 0.00055 -0.00382 -0.00377 1.87033 A2 1.92715 -0.00047 0.00772 -0.00508 0.00290 1.93004 A3 2.38331 0.00062 -0.01071 0.01840 0.00624 2.38955 A4 1.64996 0.00014 0.00311 0.01475 0.01796 1.66792 A5 1.91718 0.00081 0.00452 -0.00990 -0.00514 1.91205 A6 1.67047 -0.00067 0.01188 0.00019 0.01333 1.68381 A7 1.61233 -0.00129 -0.01970 -0.01026 -0.02960 1.58273 A8 2.50307 -0.00019 -0.01019 0.00188 -0.01013 2.49294 A9 2.41879 0.00046 0.00138 0.01222 0.01203 2.43083 A10 1.63185 -0.00066 0.02305 0.01453 0.03834 1.67019 A11 0.82405 0.00083 -0.00001 0.00893 0.00911 0.83316 A12 0.93131 0.00063 -0.00131 0.00911 0.00828 0.93958 A13 0.92716 0.00115 -0.00337 0.00863 0.00543 0.93259 A14 2.03826 -0.00020 0.00548 -0.00303 0.00350 2.04176 A15 2.15258 0.00023 0.00922 0.00701 0.01746 2.17004 A16 1.40040 -0.00037 -0.02258 -0.01928 -0.04322 1.35717 A17 1.62139 -0.00060 -0.01733 -0.01975 -0.03924 1.58215 A18 2.09113 -0.00003 -0.01030 -0.00386 -0.01983 2.07130 A19 1.90877 -0.00015 0.00613 -0.00580 0.00221 1.91098 A20 1.51938 -0.00035 0.00494 -0.00640 0.00088 1.52027 A21 1.97111 0.00034 0.02080 0.01385 0.03576 2.00688 A22 1.64581 0.00021 0.03272 0.01633 0.05018 1.69599 A23 2.04455 0.00035 0.03866 0.01730 0.05632 2.10086 A24 2.23148 0.00040 0.04138 0.01190 0.05245 2.28394 A25 0.85586 0.00002 -0.02086 -0.00327 -0.02489 0.83098 A26 1.01556 -0.00029 -0.01675 -0.00664 -0.02442 0.99114 A27 0.90502 0.00024 -0.01786 -0.00098 -0.01902 0.88600 A28 0.90046 -0.00026 -0.01227 -0.00572 -0.01866 0.88180 A29 2.13729 -0.00040 0.00063 -0.00418 0.00055 2.13784 A30 2.11127 0.00046 0.00145 0.00840 0.00809 2.11936 A31 1.18758 0.00061 -0.03920 -0.01059 -0.04944 1.13814 A32 1.68993 -0.00003 -0.06978 -0.01763 -0.08679 1.60314 A33 2.01288 0.00059 0.00010 0.01061 0.00516 2.01804 A34 2.25358 0.00118 0.06606 0.04713 0.11312 2.36670 A35 1.69757 0.00199 0.09701 0.06670 0.16222 1.85979 A36 1.62027 0.00154 0.07435 0.04620 0.12438 1.74465 A37 1.11443 0.00110 -0.01380 0.02031 0.01013 1.12456 A38 1.61507 0.00100 -0.03701 0.01549 -0.02142 1.59365 A39 0.61003 -0.00082 -0.03324 -0.01559 -0.04756 0.56247 A40 0.66977 -0.00042 -0.02057 -0.00813 -0.02816 0.64161 A41 0.52189 -0.00021 -0.03676 -0.01184 -0.04597 0.47592 A42 0.82441 0.00083 0.00028 0.00888 0.00934 0.83376 A43 0.93283 0.00053 -0.00120 0.00836 0.00767 0.94050 A44 2.38787 0.00042 -0.00863 0.01703 0.00697 2.39483 A45 1.66877 -0.00059 0.01107 0.00057 0.01292 1.68170 A46 0.92707 0.00116 -0.00339 0.00869 0.00548 0.93255 A47 1.65388 -0.00007 0.00462 0.01337 0.01807 1.67195 A48 1.61214 -0.00132 -0.02006 -0.01048 -0.03018 1.58196 A49 2.41890 0.00047 0.00093 0.01200 0.01128 2.43018 A50 2.50278 -0.00021 -0.01081 0.00161 -0.01091 2.49187 A51 1.63203 -0.00064 0.02292 0.01448 0.03814 1.67018 A52 1.87433 0.00021 0.00013 -0.00425 -0.00456 1.86976 A53 1.92361 -0.00019 0.00774 -0.00304 0.00489 1.92850 A54 1.91722 0.00080 0.00420 -0.01014 -0.00568 1.91154 A55 0.85497 0.00006 -0.02080 -0.00311 -0.02466 0.83031 A56 1.01429 -0.00027 -0.01628 -0.00657 -0.02389 0.99040 A57 1.91243 -0.00018 0.00671 -0.00601 0.00255 1.91499 A58 2.04245 0.00036 0.03835 0.01724 0.05597 2.09843 A59 0.90530 0.00017 -0.01760 -0.00152 -0.01929 0.88601 A60 0.90021 -0.00034 -0.01165 -0.00633 -0.01866 0.88155 A61 1.52286 -0.00034 0.00524 -0.00642 0.00118 1.52404 A62 2.22997 0.00031 0.04145 0.01127 0.05191 2.28188 A63 1.39953 -0.00035 -0.02249 -0.01911 -0.04295 1.35658 A64 1.97563 0.00032 0.02165 0.01385 0.03655 2.01219 A65 1.62002 -0.00059 -0.01680 -0.01963 -0.03862 1.58140 A66 1.65029 0.00021 0.03363 0.01642 0.05115 1.70145 A67 2.03905 -0.00020 0.00572 -0.00312 0.00365 2.04269 A68 2.15242 0.00021 0.00868 0.00670 0.01658 2.16900 A69 2.09058 -0.00001 -0.00999 -0.00345 -0.01921 2.07137 A70 0.61029 -0.00082 -0.03328 -0.01560 -0.04762 0.56268 A71 0.67010 -0.00042 -0.02045 -0.00827 -0.02819 0.64191 A72 1.18937 0.00063 -0.03907 -0.01050 -0.04924 1.14012 A73 2.25617 0.00117 0.06625 0.04695 0.11315 2.36932 A74 0.52207 -0.00021 -0.03675 -0.01176 -0.04591 0.47616 A75 1.69231 -0.00001 -0.06963 -0.01758 -0.08661 1.60570 A76 1.69969 0.00197 0.09723 0.06652 0.16228 1.86197 A77 1.10970 0.00113 -0.01343 0.02081 0.01104 1.12074 A78 1.62255 0.00154 0.07443 0.04621 0.12448 1.74704 A79 1.61027 0.00103 -0.03658 0.01619 -0.02033 1.58994 A80 2.13804 -0.00041 0.00069 -0.00437 0.00036 2.13840 A81 2.10898 0.00053 0.00075 0.00932 0.00837 2.11734 A82 2.01451 0.00053 0.00099 0.00994 0.00524 2.01975 D1 -2.68550 -0.00025 -0.00550 0.00798 0.00318 -2.68232 D2 0.50938 -0.00021 -0.07032 0.00543 -0.06437 0.44501 D3 1.66279 -0.00045 -0.01811 0.00164 -0.01665 1.64614 D4 1.91705 -0.00016 -0.03400 0.00008 -0.03342 1.88363 D5 -0.62182 0.00036 0.00260 -0.00591 -0.00285 -0.62467 D6 2.57306 0.00040 -0.06223 -0.00846 -0.07040 2.50267 D7 -2.55671 0.00016 -0.01001 -0.01225 -0.02268 -2.57939 D8 -2.30245 0.00045 -0.02591 -0.01382 -0.03944 -2.34190 D9 1.44501 -0.00032 -0.02538 -0.02683 -0.05223 1.39278 D10 -1.64329 -0.00028 -0.09020 -0.02938 -0.11977 -1.76307 D11 -0.48988 -0.00052 -0.03799 -0.03317 -0.07206 -0.56194 D12 -0.23562 -0.00023 -0.05388 -0.03474 -0.08882 -0.32444 D13 2.01927 0.00018 0.01196 0.00134 0.01394 2.03321 D14 -1.06904 0.00022 -0.05286 -0.00122 -0.05361 -1.12265 D15 0.08438 -0.00002 -0.00064 -0.00501 -0.00589 0.07849 D16 0.33863 0.00027 -0.01654 -0.00657 -0.02265 0.31598 D17 2.68724 -0.00038 0.04766 0.00255 0.04896 2.73620 D18 3.05676 -0.00006 0.03726 0.00362 0.04034 3.09710 D19 -1.77788 0.00020 0.06775 0.02541 0.09297 -1.68490 D20 2.05075 0.00001 0.03211 0.01808 0.05116 2.10191 D21 0.40484 -0.00064 0.00840 -0.00573 0.00146 0.40630 D22 0.77436 -0.00032 -0.00199 -0.00465 -0.00716 0.76720 D23 2.22291 -0.00005 0.02849 0.01713 0.04547 2.26838 D24 -0.23165 -0.00024 -0.00714 0.00980 0.00366 -0.22799 D25 2.03370 -0.00066 -0.02310 -0.02154 -0.04555 1.98815 D26 2.40322 -0.00034 -0.03350 -0.02046 -0.05417 2.34905 D27 -2.43142 -0.00008 -0.00301 0.00132 -0.00154 -2.43295 D28 1.39721 -0.00026 -0.03864 -0.00601 -0.04335 1.35386 D29 3.08056 -0.00033 -0.02112 -0.01739 -0.03946 3.04110 D30 -2.83311 -0.00001 -0.03151 -0.01632 -0.04808 -2.88119 D31 -1.38456 0.00026 -0.00103 0.00547 0.00455 -1.38001 D32 2.44406 0.00007 -0.03666 -0.00186 -0.03726 2.40680 D33 2.21681 0.00014 0.03117 0.02070 0.05194 2.26875 D34 2.97613 0.00172 0.07839 0.04045 0.11918 3.09531 D35 0.06755 -0.00176 0.06485 -0.03927 0.02718 0.09472 D36 0.82317 -0.00001 0.01997 -0.01050 0.00822 0.83139 D37 1.17629 -0.00056 0.00736 -0.02750 -0.01860 1.15770 D38 -0.11063 0.00177 0.01068 0.03779 0.04986 -0.06077 D39 -3.01922 -0.00171 -0.00286 -0.04193 -0.04214 -3.06135 D40 -2.26359 0.00004 -0.04774 -0.01316 -0.06109 -2.32468 D41 -1.91047 -0.00051 -0.06034 -0.03017 -0.08791 -1.99838 D42 2.26863 0.00193 0.05938 0.04598 0.10675 2.37538 D43 -0.63996 -0.00155 0.04584 -0.03373 0.01475 -0.62521 D44 0.11567 0.00020 0.00096 -0.00496 -0.00421 0.11146 D45 0.46879 -0.00035 -0.01164 -0.02197 -0.03102 0.43777 D46 1.83952 0.00156 0.04561 0.03466 0.07875 1.91827 D47 -1.06906 -0.00192 0.03207 -0.04505 -0.01325 -1.08231 D48 -0.31344 -0.00018 -0.01281 -0.01629 -0.03220 -0.34564 D49 0.03968 -0.00073 -0.02542 -0.03329 -0.05902 -0.01934 D50 -2.43495 -0.00013 -0.00424 0.00071 -0.00334 -2.43829 D51 -1.38824 0.00024 -0.00192 0.00509 0.00330 -1.38494 D52 -1.78154 0.00018 0.06585 0.02448 0.09014 -1.69140 D53 2.21918 -0.00005 0.02825 0.01715 0.04529 2.26448 D54 1.39484 -0.00029 -0.03889 -0.00621 -0.04374 1.35110 D55 2.44155 0.00007 -0.03657 -0.00183 -0.03710 2.40444 D56 2.04824 0.00002 0.03121 0.01756 0.04974 2.09798 D57 -0.23421 -0.00022 -0.00640 0.01023 0.00489 -0.22932 D58 2.03311 -0.00070 -0.02367 -0.02195 -0.04654 1.98657 D59 3.07982 -0.00034 -0.02135 -0.01757 -0.03990 3.03992 D60 2.68652 -0.00039 0.04643 0.00182 0.04694 2.73346 D61 0.40406 -0.00062 0.00882 -0.00551 0.00209 0.40615 D62 2.40231 -0.00037 -0.03376 -0.02077 -0.05474 2.34757 D63 -2.83417 0.00000 -0.03144 -0.01639 -0.04810 -2.88227 D64 3.05572 -0.00006 0.03634 0.00300 0.03874 3.09446 D65 0.77326 -0.00029 -0.00127 -0.00433 -0.00611 0.76715 D66 0.63314 -0.00030 -0.01532 -0.02291 -0.03804 0.59510 D67 -2.67484 -0.00040 0.01627 -0.00611 0.01144 -2.66341 D68 -1.78659 -0.00006 -0.01685 -0.01335 -0.02889 -1.81549 D69 -0.17447 -0.00018 -0.00057 0.01013 0.00992 -0.16455 D70 -2.17856 -0.00002 0.02841 0.02629 0.05747 -2.12109 D71 1.60003 -0.00005 0.01862 0.00452 0.02524 1.62527 D72 2.48828 0.00030 -0.01450 -0.00272 -0.01509 2.47319 D73 -2.18278 0.00018 0.00178 0.02076 0.02372 -2.15906 D74 2.09631 0.00033 0.03076 0.03692 0.07127 2.16759 D75 -3.00271 -0.00053 0.00349 -0.01592 -0.01129 -3.01400 D76 -2.11446 -0.00018 -0.02963 -0.02316 -0.05162 -2.16608 D77 -0.50234 -0.00030 -0.01335 0.00032 -0.01281 -0.51514 D78 -2.50643 -0.00015 0.01562 0.01647 0.03474 -2.47168 D79 2.75570 -0.00073 -0.00908 -0.02039 -0.02918 2.72652 D80 -2.63923 -0.00039 -0.04220 -0.02763 -0.06951 -2.70875 D81 -1.02712 -0.00051 -0.02592 -0.00415 -0.03070 -1.05782 D82 -3.03121 -0.00035 0.00305 0.01200 0.01685 -3.01436 D83 -0.50362 -0.00030 -0.01292 0.00051 -0.01219 -0.51581 D84 -1.02861 -0.00052 -0.02583 -0.00420 -0.03067 -1.05928 D85 -0.17616 -0.00016 0.00007 0.01046 0.01087 -0.16529 D86 -2.18503 0.00019 0.00218 0.02122 0.02459 -2.16044 D87 -2.50564 -0.00013 0.01636 0.01669 0.03570 -2.46995 D88 -3.03063 -0.00035 0.00346 0.01198 0.01722 -3.01342 D89 -2.17819 0.00001 0.02936 0.02665 0.05876 -2.11943 D90 2.09613 0.00036 0.03147 0.03740 0.07248 2.16861 D91 -3.00249 -0.00053 0.00416 -0.01576 -0.01045 -3.01294 D92 2.75571 -0.00075 -0.00875 -0.02047 -0.02893 2.72678 D93 -2.67503 -0.00040 0.01715 -0.00580 0.01262 -2.66242 D94 1.59929 -0.00004 0.01926 0.00495 0.02633 1.62562 D95 -2.11416 -0.00018 -0.02890 -0.02325 -0.05095 -2.16511 D96 -2.63915 -0.00040 -0.04181 -0.02797 -0.06943 -2.70858 D97 -1.78671 -0.00004 -0.01591 -0.01330 -0.02788 -1.81459 D98 2.48762 0.00031 -0.01380 -0.00255 -0.01417 2.47345 D99 1.84231 0.00025 -0.04746 -0.02572 -0.07267 1.76964 D100 1.30074 -0.00073 0.05615 0.01482 0.07047 1.37122 D101 -0.48910 -0.00057 -0.03884 -0.03373 -0.07336 -0.56246 D102 -0.23461 -0.00029 -0.05506 -0.03536 -0.09053 -0.32515 D103 1.45045 -0.00038 -0.02524 -0.02732 -0.05253 1.39792 D104 -1.63952 -0.00033 -0.09119 -0.03008 -0.12139 -1.76092 D105 0.08514 -0.00003 -0.00099 -0.00517 -0.00638 0.07876 D106 0.33963 0.00025 -0.01720 -0.00681 -0.02355 0.31607 D107 2.02469 0.00016 0.01262 0.00124 0.01445 2.03914 D108 -1.06529 0.00021 -0.05334 -0.00153 -0.05441 -1.11970 D109 1.66558 -0.00046 -0.01658 0.00143 -0.01531 1.65027 D110 1.92007 -0.00018 -0.03280 -0.00021 -0.03248 1.88759 D111 -2.67805 -0.00027 -0.00298 0.00784 0.00553 -2.67253 D112 0.51516 -0.00022 -0.06893 0.00507 -0.06334 0.45182 D113 -2.55576 0.00017 -0.00922 -0.01182 -0.02142 -2.57718 D114 -2.30127 0.00045 -0.02543 -0.01345 -0.03860 -2.33987 D115 -0.61621 0.00036 0.00439 -0.00541 -0.00059 -0.61680 D116 2.57700 0.00041 -0.06157 -0.00817 -0.06945 2.50755 D117 0.11439 0.00022 0.00134 -0.00474 -0.00360 0.11079 D118 0.46702 -0.00032 -0.01141 -0.02175 -0.03056 0.43646 D119 2.27126 0.00195 0.05999 0.04601 0.10741 2.37867 D120 -0.63799 -0.00156 0.04515 -0.03403 0.01375 -0.62424 D121 -0.31412 -0.00020 -0.01256 -0.01636 -0.03198 -0.34610 D122 0.03851 -0.00074 -0.02530 -0.03336 -0.05894 -0.02043 D123 1.84275 0.00153 0.04609 0.03440 0.07903 1.92177 D124 -1.06650 -0.00197 0.03126 -0.04564 -0.01463 -1.08113 D125 0.82077 0.00000 0.02043 -0.01021 0.00891 0.82968 D126 1.17340 -0.00054 0.00769 -0.02721 -0.01805 1.15535 D127 2.97764 0.00173 0.07908 0.04055 0.11991 3.09756 D128 0.06839 -0.00177 0.06424 -0.03949 0.02626 0.09465 D129 -2.26775 0.00005 -0.04837 -0.01307 -0.06167 -2.32942 D130 -1.91512 -0.00049 -0.06111 -0.03008 -0.08863 -2.00375 D131 -0.11088 0.00178 0.01028 0.03768 0.04933 -0.06154 D132 -3.02013 -0.00172 -0.00456 -0.04236 -0.04433 -3.06445 Item Value Threshold Converged? Maximum Force 0.003282 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.419740 0.001800 NO RMS Displacement 0.051708 0.001200 NO Predicted change in Energy=-2.541700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736554 1.157132 0.224729 2 1 0 0.764137 1.131588 1.305817 3 1 0 1.211421 2.080860 -0.085615 4 6 0 1.483433 -0.007817 -0.348808 5 1 0 1.899506 0.115872 -1.333359 6 6 0 1.670945 -1.149747 0.276893 7 1 0 2.176548 -1.982225 -0.179284 8 1 0 1.214860 -1.348277 1.229199 9 6 0 -0.736360 1.157442 -0.225189 10 1 0 -0.768105 1.132260 -1.306077 11 1 0 -1.210105 2.081261 0.086717 12 6 0 -1.483880 -0.007250 0.348846 13 1 0 -1.905121 0.117973 1.331010 14 6 0 -1.668436 -1.150117 -0.276369 15 1 0 -2.175977 -1.982308 0.177959 16 1 0 -1.208684 -1.347029 -1.227277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081742 0.000000 3 H 1.084015 1.742776 0.000000 4 C 1.497958 2.133874 2.122695 0.000000 5 H 2.205520 3.047293 2.427242 1.075991 0.000000 6 C 2.489478 2.661856 3.283200 1.315549 2.060812 7 H 3.477409 3.727769 4.177189 2.099389 2.410530 8 H 2.741316 2.521657 3.672565 2.087840 3.029716 9 C 1.540097 2.143861 2.160100 2.510097 3.043139 10 H 2.146622 3.028161 2.511552 2.699178 2.854810 11 H 2.159292 2.507133 2.427651 3.436434 3.943229 12 C 2.510282 2.695613 3.437094 3.048224 3.780513 13 H 3.046662 2.855343 3.946211 3.784165 4.644787 14 C 3.370233 3.691464 4.332341 3.353264 3.930670 15 H 4.282651 4.428621 5.296534 4.191346 4.826594 16 H 3.487562 4.056123 4.348646 3.132522 3.436885 6 7 8 9 10 6 C 0.000000 7 H 1.075524 0.000000 8 H 1.074390 1.819494 0.000000 9 C 3.371991 4.283065 3.493012 0.000000 10 H 3.696257 4.431779 4.063600 1.081648 0.000000 11 H 4.333132 5.296423 4.352868 1.084049 1.742367 12 C 3.356099 4.192634 3.139518 1.498269 2.132977 13 H 3.937832 4.832374 3.448845 2.206411 3.045621 14 C 3.384902 3.935191 3.258742 2.489220 2.660854 15 H 3.937227 4.367161 3.606227 3.477507 3.726258 16 H 3.254798 3.600217 3.450774 2.738548 2.519364 11 12 13 14 15 11 H 0.000000 12 C 2.122627 0.000000 13 H 2.426069 1.075997 0.000000 14 C 3.283856 1.315713 2.061004 0.000000 15 H 4.177778 2.099775 2.411238 1.075431 0.000000 16 H 3.671479 2.086841 3.029205 1.074417 1.820419 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 -0.735795 1.157928 -0.222497 2 1 0 -0.766818 1.132335 -1.303491 3 1 0 -1.208719 2.082172 0.089276 4 6 0 -1.482070 -0.006202 0.353484 5 1 0 -1.894904 0.117991 1.339334 6 6 0 -1.672744 -1.147982 -0.271536 7 1 0 -2.177769 -1.979901 0.186298 8 1 0 -1.219875 -1.347055 -1.225263 9 6 0 0.738531 1.156739 0.222768 10 1 0 0.773663 1.131602 1.303553 11 1 0 1.212250 2.080042 -0.090702 12 6 0 1.483024 -0.008772 -0.353537 13 1 0 1.901291 0.115943 -1.337034 14 6 0 1.668365 -1.151785 0.271179 15 1 0 2.173603 -1.984536 -0.184686 16 1 0 1.211413 -1.348149 1.223549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9117978 2.9246452 2.0753716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3679961045 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686992570 A.U. after 11 cycles Convg = 0.4002D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003154736 0.003944120 0.005203880 2 1 0.001521447 -0.001191655 0.002129443 3 1 -0.000599807 0.001317839 -0.000731358 4 6 0.011888185 -0.004493034 0.000764837 5 1 -0.001286146 0.002282155 -0.000926012 6 6 -0.008133201 -0.006523091 -0.002446955 7 1 0.002011518 0.002711030 0.000327165 8 1 0.004692718 0.001886339 0.002244176 9 6 -0.003526760 0.004038063 -0.005051642 10 1 -0.001136801 -0.001135886 -0.002184629 11 1 0.000558399 0.001306559 0.000693442 12 6 -0.012072423 -0.004624771 -0.000883069 13 1 0.001424452 0.002275597 0.000969544 14 6 0.008180891 -0.006052365 0.002438519 15 1 -0.001953946 0.002641018 -0.000350436 16 1 -0.004723263 0.001618083 -0.002196907 ------------------------------------------------------------------- Cartesian Forces: Max 0.012072423 RMS 0.004032339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002961905 RMS 0.000635329 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 9 10 DE= -3.48D-03 DEPred=-2.54D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 1.31D+00 DXNew= 5.0454D+00 3.9358D+00 Trust test= 1.37D+00 RLast= 1.31D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.01187 0.01557 0.01649 0.02047 Eigenvalues --- 0.02375 0.02815 0.02829 0.03041 0.03295 Eigenvalues --- 0.03410 0.03867 0.03933 0.04200 0.04383 Eigenvalues --- 0.04746 0.05131 0.05263 0.06262 0.06757 Eigenvalues --- 0.07107 0.07816 0.08080 0.08494 0.09172 Eigenvalues --- 0.10765 0.11113 0.11372 0.21606 0.21985 Eigenvalues --- 0.23628 0.24719 0.26411 0.27577 0.28829 Eigenvalues --- 0.29149 0.30438 0.31696 0.33881 0.36119 Eigenvalues --- 0.36483 0.36684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.37522627D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683509430076 Crem= 0.106D-02 DidBck=T Rises=F En-DIIS coefs: 0.73793 0.00106 0.00329 0.25772 RFO step: Lambda=-2.31910565D-03 EMin= 1.37100428D-03 Iteration 1 RMS(Cart)= 0.01959916 RMS(Int)= 0.00513401 Iteration 2 RMS(Cart)= 0.00306438 RMS(Int)= 0.00147718 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00147711 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04420 0.00034 0.00183 0.00421 0.00549 2.04969 R2 2.04849 0.00069 -0.00010 0.00327 0.00319 2.05168 R3 2.83073 0.00296 0.01353 0.00912 0.02160 2.85233 R4 2.91036 0.00080 0.02066 0.05959 0.08070 2.99106 R5 4.05653 0.00132 0.02402 0.04759 0.07312 4.12965 R6 4.08047 0.00046 0.01512 0.03062 0.04533 4.12580 R7 4.74375 0.00233 0.01734 0.04976 0.06591 4.80965 R8 4.05131 0.00142 0.02587 0.04920 0.07660 4.12791 R9 5.09397 0.00159 0.05128 0.02909 0.07971 5.17368 R10 4.08200 0.00043 0.01436 0.03028 0.04419 4.12619 R11 2.03333 0.00061 0.00043 0.00264 0.00306 2.03639 R12 2.48603 0.00014 0.00048 -0.00284 -0.00100 2.48502 R13 4.74340 0.00239 0.01722 0.05053 0.06655 4.80995 R14 5.10071 0.00152 0.04828 0.02849 0.07607 5.17678 R15 6.33675 0.00092 -0.14955 0.07633 -0.07304 6.26371 R16 5.91961 0.00142 -0.13891 0.12541 -0.01294 5.90667 R17 2.03245 -0.00096 -0.00043 -0.00364 -0.00526 2.02719 R18 2.03030 -0.00029 -0.00068 -0.00202 -0.00175 2.02856 R19 6.34211 0.00099 -0.14989 0.07676 -0.07278 6.26933 R20 6.39654 -0.00049 -0.28473 0.07932 -0.20552 6.19102 R21 7.44028 -0.00036 -0.40038 0.13165 -0.26596 7.17432 R22 6.15068 0.00075 -0.22963 0.11758 -0.11520 6.03548 R23 7.43643 -0.00032 -0.40011 0.13222 -0.26512 7.17131 R24 5.93283 0.00132 -0.13939 0.12380 -0.01513 5.91770 R25 6.15813 0.00065 -0.22900 0.11712 -0.11506 6.04307 R26 2.04402 0.00040 0.00193 0.00403 0.00545 2.04947 R27 2.04856 0.00066 -0.00015 0.00326 0.00313 2.05169 R28 2.83132 0.00296 0.01346 0.00894 0.02138 2.85270 R29 2.03334 0.00059 0.00041 0.00252 0.00293 2.03627 R30 2.48634 0.00003 0.00036 -0.00321 -0.00154 2.48479 R31 2.03227 -0.00093 -0.00036 -0.00349 -0.00503 2.02724 R32 2.03035 -0.00021 -0.00070 -0.00207 -0.00174 2.02861 A1 1.87033 0.00074 0.00427 0.01276 0.01744 1.88777 A2 1.93004 -0.00056 -0.00335 0.00381 0.00003 1.93008 A3 2.38955 0.00017 0.00122 -0.00933 -0.00650 2.38305 A4 1.66792 0.00053 -0.00884 0.00235 -0.00657 1.66135 A5 1.91205 0.00052 0.00423 0.01008 0.01392 1.92597 A6 1.68381 -0.00014 -0.01459 -0.00749 -0.02324 1.66056 A7 1.58273 -0.00069 0.01347 -0.02120 -0.00808 1.57465 A8 2.49294 -0.00009 0.00192 -0.02329 -0.01916 2.47378 A9 2.43083 -0.00023 -0.00650 -0.00523 -0.01021 2.42062 A10 1.67019 -0.00060 -0.02577 0.00676 -0.01986 1.65033 A11 0.83316 0.00028 -0.00230 -0.00259 -0.00500 0.82816 A12 0.93958 0.00013 -0.00221 -0.00681 -0.00929 0.93030 A13 0.93259 0.00060 0.00075 -0.00380 -0.00317 0.92942 A14 2.04176 -0.00051 -0.00527 -0.00820 -0.01432 2.02744 A15 2.17004 -0.00017 -0.00874 0.00579 -0.00343 2.16661 A16 1.35717 0.00017 0.02809 -0.00645 0.02294 1.38011 A17 1.58215 -0.00011 0.02310 -0.00979 0.01520 1.59734 A18 2.07130 0.00069 0.00857 0.00237 0.01706 2.08836 A19 1.91098 -0.00058 -0.00522 -0.01074 -0.01746 1.89353 A20 1.52027 -0.00042 -0.00437 -0.00738 -0.01386 1.50640 A21 2.00688 0.00003 -0.02031 0.00852 -0.01261 1.99427 A22 1.69599 0.00007 -0.03186 0.01325 -0.01942 1.67656 A23 2.10086 -0.00014 -0.04100 0.00557 -0.03574 2.06512 A24 2.28394 -0.00038 -0.04309 -0.00184 -0.04422 2.23972 A25 0.83098 0.00035 0.01985 -0.00922 0.01148 0.84245 A26 0.99114 -0.00002 0.01588 -0.01552 0.00121 0.99235 A27 0.88600 0.00018 0.01792 -0.00582 0.01238 0.89838 A28 0.88180 -0.00016 0.01263 -0.01152 0.00167 0.88347 A29 2.13784 -0.00048 0.00104 -0.00671 -0.01093 2.12691 A30 2.11936 -0.00011 -0.00117 0.00491 0.00500 2.12436 A31 1.13814 0.00057 0.03927 -0.00257 0.03622 1.17436 A32 1.60314 0.00039 0.07139 -0.00814 0.06095 1.66409 A33 2.01804 0.00082 -0.00020 0.00951 0.01168 2.02972 A34 2.36670 0.00044 -0.06020 0.02922 -0.03102 2.33568 A35 1.85979 0.00063 -0.09224 0.04677 -0.04343 1.81635 A36 1.74465 0.00055 -0.07091 0.03341 -0.03994 1.70471 A37 1.12456 0.00074 0.01558 0.02185 0.03528 1.15985 A38 1.59365 0.00070 0.04004 0.01496 0.05406 1.64771 A39 0.56247 -0.00018 0.03430 -0.01317 0.01895 0.58142 A40 0.64161 -0.00012 0.02174 -0.00954 0.01085 0.65247 A41 0.47592 0.00002 0.03606 -0.00917 0.02319 0.49911 A42 0.83376 0.00026 -0.00256 -0.00283 -0.00548 0.82828 A43 0.94050 0.00007 -0.00240 -0.00741 -0.01009 0.93041 A44 2.39483 0.00002 -0.00068 -0.01085 -0.00991 2.38492 A45 1.68170 -0.00007 -0.01379 -0.00700 -0.02199 1.65970 A46 0.93255 0.00059 0.00080 -0.00372 -0.00304 0.92951 A47 1.67195 0.00042 -0.01021 0.00129 -0.00899 1.66297 A48 1.58196 -0.00066 0.01386 -0.02101 -0.00751 1.57446 A49 2.43018 -0.00025 -0.00614 -0.00555 -0.01012 2.42006 A50 2.49187 -0.00007 0.00251 -0.02310 -0.01846 2.47342 A51 1.67018 -0.00063 -0.02571 0.00651 -0.02005 1.65013 A52 1.86976 0.00076 0.00467 0.01321 0.01822 1.88799 A53 1.92850 -0.00047 -0.00320 0.00498 0.00141 1.92991 A54 1.91154 0.00053 0.00437 0.00975 0.01370 1.92524 A55 0.83031 0.00036 0.01983 -0.00917 0.01151 0.84182 A56 0.99040 -0.00005 0.01544 -0.01600 0.00024 0.99064 A57 1.91499 -0.00061 -0.00578 -0.01107 -0.01832 1.89666 A58 2.09843 -0.00015 -0.04075 0.00547 -0.03565 2.06277 A59 0.88601 0.00014 0.01769 -0.00623 0.01176 0.89777 A60 0.88155 -0.00022 0.01202 -0.01255 -0.00001 0.88154 A61 1.52404 -0.00042 -0.00471 -0.00754 -0.01438 1.50967 A62 2.28188 -0.00043 -0.04314 -0.00240 -0.04487 2.23701 A63 1.35658 0.00020 0.02808 -0.00615 0.02324 1.37982 A64 2.01219 0.00000 -0.02106 0.00824 -0.01361 1.99858 A65 1.58140 -0.00011 0.02265 -0.00998 0.01454 1.59594 A66 1.70145 0.00005 -0.03267 0.01286 -0.02061 1.68084 A67 2.04269 -0.00055 -0.00554 -0.00856 -0.01497 2.02772 A68 2.16900 -0.00016 -0.00834 0.00587 -0.00296 2.16604 A69 2.07137 0.00071 0.00844 0.00264 0.01735 2.08872 A70 0.56268 -0.00017 0.03437 -0.01309 0.01910 0.58178 A71 0.64191 -0.00013 0.02156 -0.00983 0.01037 0.65228 A72 1.14012 0.00060 0.03914 -0.00241 0.03631 1.17644 A73 2.36932 0.00043 -0.06040 0.02893 -0.03154 2.33778 A74 0.47616 0.00002 0.03609 -0.00895 0.02347 0.49963 A75 1.60570 0.00042 0.07125 -0.00801 0.06101 1.66671 A76 1.86197 0.00060 -0.09246 0.04648 -0.04399 1.81798 A77 1.12074 0.00078 0.01516 0.02175 0.03475 1.15549 A78 1.74704 0.00055 -0.07093 0.03345 -0.03992 1.70712 A79 1.58994 0.00074 0.03964 0.01517 0.05391 1.64385 A80 2.13840 -0.00049 0.00087 -0.00731 -0.01170 2.12670 A81 2.11734 0.00002 -0.00024 0.00693 0.00820 2.12554 A82 2.01975 0.00070 -0.00109 0.00787 0.00901 2.02876 D1 -2.68232 -0.00059 -0.00024 -0.00863 -0.00948 -2.69181 D2 0.44501 -0.00020 0.06030 -0.01239 0.04747 0.49248 D3 1.64614 -0.00072 0.00935 -0.01545 -0.00614 1.64000 D4 1.88363 -0.00056 0.02441 -0.01777 0.00586 1.88950 D5 -0.62467 0.00030 0.00557 0.01548 0.02082 -0.60385 D6 2.50267 0.00070 0.06611 0.01171 0.07777 2.58044 D7 -2.57939 0.00018 0.01516 0.00865 0.02416 -2.55523 D8 -2.34190 0.00033 0.03022 0.00633 0.03617 -2.30573 D9 1.39278 -0.00039 0.02978 -0.01303 0.01675 1.40953 D10 -1.76307 0.00000 0.09031 -0.01679 0.07370 -1.68937 D11 -0.56194 -0.00052 0.03936 -0.01985 0.02009 -0.54184 D12 -0.32444 -0.00037 0.05443 -0.02217 0.03210 -0.29235 D13 2.03321 0.00007 -0.01017 -0.00137 -0.01174 2.02146 D14 -1.12265 0.00046 0.05037 -0.00514 0.04521 -1.07744 D15 0.07849 -0.00005 -0.00059 -0.00820 -0.00840 0.07009 D16 0.31598 0.00010 0.01448 -0.01052 0.00361 0.31958 D17 2.73620 -0.00038 -0.04172 -0.00038 -0.04091 2.69529 D18 3.09710 -0.00028 -0.03181 0.00196 -0.02949 3.06760 D19 -1.68490 0.00017 -0.06219 0.01927 -0.04285 -1.72775 D20 2.10191 -0.00001 -0.02474 0.02302 -0.00239 2.09952 D21 0.40630 -0.00023 -0.00693 -0.00273 -0.00848 0.39782 D22 0.76720 -0.00013 0.00298 -0.00039 0.00294 0.77014 D23 2.26838 0.00033 -0.02740 0.01692 -0.01041 2.25797 D24 -0.22799 0.00014 0.01005 0.02067 0.03005 -0.19794 D25 1.98815 -0.00054 0.02305 -0.01752 0.00654 1.99469 D26 2.34905 -0.00045 0.03295 -0.01518 0.01795 2.36700 D27 -2.43295 0.00001 0.00257 0.00213 0.00460 -2.42835 D28 1.35386 -0.00017 0.04003 0.00589 0.04506 1.39892 D29 3.04110 -0.00048 0.02065 -0.01635 0.00534 3.04644 D30 -2.88119 -0.00038 0.03055 -0.01401 0.01676 -2.86443 D31 -1.38001 0.00008 0.00017 0.00330 0.00341 -1.37660 D32 2.40680 -0.00011 0.03763 0.00706 0.04387 2.45067 D33 2.26875 0.00049 -0.03282 0.01359 -0.01935 2.24940 D34 3.09531 0.00072 -0.06736 0.03554 -0.03248 3.06282 D35 0.09472 -0.00139 -0.06465 -0.03331 -0.09974 -0.00501 D36 0.83139 -0.00010 -0.01611 0.00150 -0.01281 0.81858 D37 1.15770 -0.00019 -0.00372 -0.01390 -0.01858 1.13912 D38 -0.06077 0.00111 -0.00415 0.03164 0.02609 -0.03467 D39 -3.06135 -0.00100 -0.00144 -0.03721 -0.04116 -3.10251 D40 -2.32468 0.00029 0.04709 -0.00240 0.04577 -2.27891 D41 -1.99838 0.00020 0.05949 -0.01780 0.04000 -1.95838 D42 2.37538 0.00084 -0.05430 0.02321 -0.03339 2.34199 D43 -0.62521 -0.00127 -0.05160 -0.04564 -0.10064 -0.72585 D44 0.11146 0.00002 -0.00306 -0.01083 -0.01371 0.09775 D45 0.43777 -0.00007 0.00934 -0.02623 -0.01948 0.41828 D46 1.91827 0.00085 -0.03963 0.02054 -0.01853 1.89974 D47 -1.08231 -0.00125 -0.03692 -0.04831 -0.08578 -1.16809 D48 -0.34564 0.00003 0.01161 -0.01350 0.00114 -0.34449 D49 -0.01934 -0.00005 0.02401 -0.02890 -0.00463 -0.02396 D50 -2.43829 0.00001 0.00361 0.00201 0.00546 -2.43283 D51 -1.38494 0.00008 0.00094 0.00310 0.00394 -1.38101 D52 -1.69140 0.00017 -0.06082 0.01851 -0.04222 -1.73362 D53 2.26448 0.00032 -0.02713 0.01699 -0.01011 2.25437 D54 1.35110 -0.00019 0.04034 0.00564 0.04510 1.39619 D55 2.40444 -0.00012 0.03766 0.00673 0.04357 2.44801 D56 2.09798 -0.00003 -0.02409 0.02214 -0.00258 2.09540 D57 -0.22932 0.00012 0.00960 0.02062 0.02953 -0.19979 D58 1.98657 -0.00056 0.02352 -0.01775 0.00677 1.99335 D59 3.03992 -0.00049 0.02085 -0.01666 0.00525 3.04517 D60 2.73346 -0.00040 -0.04090 -0.00125 -0.04090 2.69255 D61 0.40615 -0.00025 -0.00721 -0.00277 -0.00879 0.39736 D62 2.34757 -0.00046 0.03315 -0.01578 0.01751 2.36508 D63 -2.88227 -0.00039 0.03047 -0.01469 0.01599 -2.86628 D64 3.09446 -0.00030 -0.03128 0.00072 -0.03017 3.06429 D65 0.76715 -0.00015 0.00241 -0.00080 0.00194 0.76909 D66 0.59510 -0.00050 0.02185 -0.00360 0.01814 0.61324 D67 -2.66341 0.00010 -0.01487 -0.00280 -0.01832 -2.68172 D68 -1.81549 0.00031 0.01556 -0.00570 0.00880 -1.80669 D69 -0.16455 0.00007 0.00279 0.01528 0.01767 -0.14688 D70 -2.12109 0.00026 -0.02818 0.03028 -0.00021 -2.12130 D71 1.62527 0.00059 -0.01972 0.00916 -0.01222 1.61306 D72 2.47319 0.00080 0.01072 0.00626 0.01490 2.48809 D73 -2.15906 0.00057 -0.00206 0.02723 0.02377 -2.13529 D74 2.16759 0.00076 -0.03302 0.04224 0.00589 2.17348 D75 -3.01400 -0.00012 -0.00377 -0.01721 -0.02116 -3.03516 D76 -2.16608 0.00009 0.02666 -0.02011 0.00595 -2.16012 D77 -0.51514 -0.00014 0.01389 0.00087 0.01482 -0.50032 D78 -2.47168 0.00005 -0.01708 0.01587 -0.00305 -2.47473 D79 2.72652 0.00005 0.00866 -0.01789 -0.00842 2.71810 D80 -2.70875 0.00026 0.03909 -0.02079 0.01869 -2.69006 D81 -1.05782 0.00003 0.02632 0.00018 0.02757 -1.03025 D82 -3.01436 0.00022 -0.00465 0.01519 0.00969 -3.00467 D83 -0.51581 -0.00014 0.01362 0.00083 0.01454 -0.50127 D84 -1.05928 0.00003 0.02632 0.00002 0.02742 -1.03187 D85 -0.16529 0.00006 0.00237 0.01521 0.01721 -0.14808 D86 -2.16044 0.00058 -0.00226 0.02747 0.02380 -2.13664 D87 -2.46995 0.00006 -0.01777 0.01531 -0.00432 -2.47427 D88 -3.01342 0.00024 -0.00507 0.01449 0.00855 -3.00487 D89 -2.11943 0.00026 -0.02902 0.02969 -0.00165 -2.12107 D90 2.16861 0.00078 -0.03365 0.04195 0.00494 2.17355 D91 -3.01294 -0.00014 -0.00431 -0.01748 -0.02197 -3.03491 D92 2.72678 0.00004 0.00840 -0.01830 -0.00910 2.71768 D93 -2.66242 0.00007 -0.01556 -0.00310 -0.01930 -2.68172 D94 1.62562 0.00059 -0.02018 0.00916 -0.01271 1.61291 D95 -2.16511 0.00007 0.02600 -0.02105 0.00425 -2.16086 D96 -2.70858 0.00025 0.03870 -0.02186 0.01712 -2.69146 D97 -1.81459 0.00027 0.01475 -0.00667 0.00692 -1.80767 D98 2.47345 0.00079 0.01012 0.00559 0.01351 2.48696 D99 1.76964 0.00092 0.04378 -0.01369 0.03086 1.80050 D100 1.37122 -0.00116 -0.05472 0.00402 -0.05059 1.32063 D101 -0.56246 -0.00049 0.03994 -0.01994 0.02046 -0.54199 D102 -0.32515 -0.00033 0.05530 -0.02186 0.03322 -0.29193 D103 1.39792 -0.00038 0.02950 -0.01330 0.01613 1.41405 D104 -1.76092 0.00003 0.09089 -0.01690 0.07410 -1.68681 D105 0.07876 -0.00005 -0.00036 -0.00817 -0.00817 0.07059 D106 0.31607 0.00011 0.01500 -0.01009 0.00459 0.32066 D107 2.03914 0.00006 -0.01080 -0.00154 -0.01250 2.02664 D108 -1.11970 0.00047 0.05059 -0.00513 0.04547 -1.07423 D109 1.65027 -0.00079 0.00797 -0.01613 -0.00822 1.64205 D110 1.88759 -0.00063 0.02334 -0.01805 0.00453 1.89212 D111 -2.67253 -0.00068 -0.00247 -0.00949 -0.01256 -2.68508 D112 0.45182 -0.00027 0.05892 -0.01309 0.04542 0.49724 D113 -2.57718 0.00018 0.01444 0.00895 0.02371 -2.55347 D114 -2.33987 0.00034 0.02981 0.00703 0.03646 -2.30340 D115 -0.61680 0.00029 0.00400 0.01558 0.01938 -0.59742 D116 2.50755 0.00069 0.06539 0.01199 0.07735 2.58490 D117 0.11079 0.00001 -0.00329 -0.01085 -0.01395 0.09684 D118 0.43646 -0.00006 0.00928 -0.02610 -0.01939 0.41707 D119 2.37867 0.00082 -0.05477 0.02292 -0.03414 2.34453 D120 -0.62424 -0.00128 -0.05091 -0.04487 -0.09910 -0.72334 D121 -0.34610 0.00003 0.01146 -0.01364 0.00087 -0.34523 D122 -0.02043 -0.00004 0.02403 -0.02889 -0.00457 -0.02501 D123 1.92177 0.00084 -0.04001 0.02013 -0.01932 1.90245 D124 -1.08113 -0.00125 -0.03616 -0.04766 -0.08428 -1.16541 D125 0.82968 -0.00009 -0.01636 0.00169 -0.01283 0.81685 D126 1.15535 -0.00016 -0.00379 -0.01356 -0.01827 1.13708 D127 3.09756 0.00072 -0.06784 0.03546 -0.03302 3.06453 D128 0.09465 -0.00137 -0.06398 -0.03233 -0.09798 -0.00333 D129 -2.32942 0.00031 0.04770 -0.00206 0.04674 -2.28268 D130 -2.00375 0.00024 0.06028 -0.01731 0.04130 -1.96245 D131 -0.06154 0.00112 -0.00377 0.03171 0.02655 -0.03499 D132 -3.06445 -0.00097 0.00008 -0.03608 -0.03840 -3.10286 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.172147 0.001800 NO RMS Displacement 0.021637 0.001200 NO Predicted change in Energy=-2.753856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756263 1.173768 0.232651 2 1 0 0.782888 1.153101 1.316774 3 1 0 1.217049 2.098993 -0.099592 4 6 0 1.491880 -0.013802 -0.339013 5 1 0 1.897671 0.110451 -1.329539 6 6 0 1.615967 -1.170255 0.274575 7 1 0 2.085452 -2.012875 -0.194840 8 1 0 1.193839 -1.341550 1.246580 9 6 0 -0.756545 1.174450 -0.232829 10 1 0 -0.784641 1.154891 -1.316819 11 1 0 -1.216754 2.099317 0.101213 12 6 0 -1.492664 -0.013228 0.338481 13 1 0 -1.902736 0.112194 1.327025 14 6 0 -1.613825 -1.170134 -0.274577 15 1 0 -2.085060 -2.012395 0.193789 16 1 0 -1.188047 -1.343307 -1.244689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084647 0.000000 3 H 1.085703 1.757641 0.000000 4 C 1.509389 2.146150 2.144006 0.000000 5 H 2.207689 3.054968 2.435224 1.077612 0.000000 6 C 2.497056 2.679212 3.314682 1.315017 2.071894 7 H 3.479107 3.742332 4.203648 2.090312 2.414812 8 H 2.747061 2.529246 3.694598 2.089461 3.039749 9 C 1.582802 2.184395 2.183485 2.545316 3.062634 10 H 2.185315 3.064794 2.525814 2.739434 2.878509 11 H 2.183280 2.524179 2.442072 3.463491 3.962610 12 C 2.545159 2.737794 3.463515 3.060474 3.780471 13 H 3.065105 2.880307 3.964299 3.783513 4.636855 14 C 3.371717 3.697844 4.328009 3.314612 3.883741 15 H 4.269222 4.416625 5.281431 4.131918 4.763313 16 H 3.506927 4.083837 4.352604 3.125674 3.412077 6 7 8 9 10 6 C 0.000000 7 H 1.072742 0.000000 8 H 1.073466 1.823004 0.000000 9 C 3.374006 4.270530 3.510399 0.000000 10 H 3.701589 4.419390 4.088718 1.084530 0.000000 11 H 4.329488 5.282266 4.354582 1.085705 1.757691 12 C 3.317587 4.133514 3.131514 1.509584 2.146116 13 H 3.890193 4.768399 3.421786 2.208005 3.054057 14 C 3.276145 3.794894 3.197855 2.496747 2.679469 15 H 3.796489 4.188579 3.508501 3.478927 3.742289 16 H 3.193839 3.502327 3.446709 2.747572 2.531586 11 12 13 14 15 11 H 0.000000 12 C 2.143658 0.000000 13 H 2.433485 1.077547 0.000000 14 C 3.314845 1.314896 2.071947 0.000000 15 H 4.203416 2.090105 2.414817 1.072769 0.000000 16 H 3.696476 2.090055 3.040226 1.073496 1.822507 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 -0.755526 1.176861 -0.229644 2 1 0 -0.786470 1.156332 -1.313655 3 1 0 -1.213797 2.102650 0.104504 4 6 0 -1.490407 -0.009812 0.344821 5 1 0 -1.892112 0.114871 1.336957 6 6 0 -1.618418 -1.166045 -0.268376 7 1 0 -2.087128 -2.008103 0.202819 8 1 0 -1.200362 -1.337792 -1.242060 9 6 0 0.759114 1.175544 0.229842 10 1 0 0.791476 1.155845 1.313711 11 1 0 1.219190 2.099849 -0.105935 12 6 0 1.491429 -0.013029 -0.344485 13 1 0 1.897746 0.111957 -1.334634 14 6 0 1.613521 -1.170149 0.267984 15 1 0 2.081809 -2.012973 -0.202321 16 1 0 1.191364 -1.342864 1.239759 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7921385 2.9898889 2.0861701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7598231931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687468756 A.U. after 11 cycles Convg = 0.2827D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007963364 -0.001267736 -0.001686516 2 1 0.000253906 -0.000111906 -0.000710369 3 1 -0.000236057 -0.000783334 0.000738913 4 6 0.002549898 0.003401309 0.000104519 5 1 -0.000912192 0.000251381 0.000623782 6 6 -0.001898896 -0.001967068 -0.001220340 7 1 0.002539679 0.000062990 0.000526414 8 1 0.002066258 0.000448836 0.000689221 9 6 0.007890187 -0.001337818 0.001921507 10 1 -0.000154418 -0.000095750 0.000649964 11 1 0.000264536 -0.000748523 -0.000807742 12 6 -0.002560269 0.003599079 -0.000343667 13 1 0.000946381 0.000216084 -0.000583386 14 6 0.001794862 -0.002320799 0.001261462 15 1 -0.002515436 0.000058172 -0.000491091 16 1 -0.002065075 0.000595083 -0.000672669 ------------------------------------------------------------------- Cartesian Forces: Max 0.007963364 RMS 0.002150085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001566958 RMS 0.000342171 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 10 11 DE= -4.76D-04 DEPred=-2.75D-04 R= 1.73D+00 SS= 1.41D+00 RLast= 6.75D-01 DXNew= 5.0454D+00 2.0261D+00 Trust test= 1.73D+00 RLast= 6.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00122 0.01031 0.01582 0.01591 0.02117 Eigenvalues --- 0.02431 0.02873 0.02916 0.03161 0.03463 Eigenvalues --- 0.03502 0.03944 0.04110 0.04202 0.04522 Eigenvalues --- 0.04854 0.05166 0.05328 0.06121 0.06399 Eigenvalues --- 0.06954 0.07636 0.08079 0.08485 0.09240 Eigenvalues --- 0.10626 0.10895 0.11556 0.21065 0.22328 Eigenvalues --- 0.23961 0.24855 0.26629 0.27862 0.28905 Eigenvalues --- 0.29353 0.30239 0.31388 0.34124 0.36191 Eigenvalues --- 0.36483 0.36703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.09808530D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.683509430076 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.15923 0.62072 0.00000 0.00302 0.21702 Point # 5 is marked for removal RFO step: Lambda=-1.65307572D-03 EMin= 1.22161518D-03 Iteration 1 RMS(Cart)= 0.01164319 RMS(Int)= 0.00105366 Iteration 2 RMS(Cart)= 0.00014213 RMS(Int)= 0.00103992 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00103992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04969 -0.00010 -0.00307 -0.00141 -0.00484 2.04485 R2 2.05168 -0.00023 -0.00276 -0.00148 -0.00439 2.04729 R3 2.85233 -0.00041 -0.00676 -0.00494 -0.01230 2.84003 R4 2.99106 -0.00157 -0.05048 -0.03845 -0.08876 2.90230 R5 4.12965 -0.00081 -0.04127 -0.02689 -0.06721 4.06244 R6 4.12580 -0.00112 -0.02541 -0.03299 -0.05861 4.06719 R7 4.80965 -0.00120 -0.04083 -0.02625 -0.06794 4.74171 R8 4.12791 -0.00079 -0.04264 -0.02667 -0.06836 4.05955 R9 5.17368 -0.00055 -0.02387 -0.03792 -0.06232 5.11136 R10 4.12619 -0.00111 -0.02510 -0.03269 -0.05802 4.06817 R11 2.03639 -0.00089 -0.00222 -0.00153 -0.00375 2.03264 R12 2.48502 0.00062 0.00125 0.00575 0.00774 2.49276 R13 4.80995 -0.00121 -0.04147 -0.02609 -0.06844 4.74151 R14 5.17678 -0.00058 -0.02333 -0.03804 -0.06192 5.11486 R15 6.26371 0.00021 -0.06445 0.07954 0.01558 6.27929 R16 5.90667 0.00044 -0.10597 0.11162 0.00597 5.91264 R17 2.02719 0.00033 0.00406 0.00105 0.00438 2.03157 R18 2.02856 -0.00021 0.00090 0.00048 0.00162 2.03017 R19 6.26933 0.00015 -0.06496 0.07939 0.01506 6.28439 R20 6.19102 0.00019 -0.06684 0.12907 0.06241 6.25343 R21 7.17432 0.00106 -0.11333 0.22447 0.11286 7.28718 R22 6.03548 0.00057 -0.09636 0.14000 0.04156 6.07704 R23 7.17131 0.00104 -0.11380 0.22454 0.11248 7.28379 R24 5.91770 0.00045 -0.10455 0.11150 0.00720 5.92490 R25 6.04307 0.00059 -0.09595 0.13911 0.04097 6.08404 R26 2.04947 -0.00005 -0.00295 -0.00124 -0.00454 2.04492 R27 2.05169 -0.00022 -0.00275 -0.00144 -0.00434 2.04735 R28 2.85270 -0.00041 -0.00664 -0.00508 -0.01228 2.84042 R29 2.03627 -0.00087 -0.00211 -0.00153 -0.00365 2.03262 R30 2.48479 0.00072 0.00160 0.00603 0.00835 2.49315 R31 2.02724 0.00032 0.00393 0.00107 0.00429 2.03153 R32 2.02861 -0.00025 0.00087 0.00039 0.00157 2.03018 A1 1.88777 -0.00020 -0.01107 -0.00512 -0.01586 1.87190 A2 1.93008 -0.00026 -0.00285 0.00089 -0.00236 1.92771 A3 2.38305 0.00048 0.00650 0.00755 0.01523 2.39828 A4 1.66135 0.00038 -0.00192 0.01168 0.00968 1.67103 A5 1.92597 -0.00056 -0.00815 -0.00926 -0.01773 1.90824 A6 1.66056 0.00022 0.00726 0.00843 0.01492 1.67549 A7 1.57465 0.00036 0.01812 -0.00877 0.00922 1.58387 A8 2.47378 0.00030 0.01772 -0.00025 0.01907 2.49285 A9 2.42062 0.00029 0.00311 0.00738 0.01152 2.43214 A10 1.65033 0.00041 -0.00498 0.02134 0.01584 1.66617 A11 0.82816 0.00008 0.00227 0.00414 0.00639 0.83455 A12 0.93030 0.00006 0.00595 0.00497 0.01075 0.94105 A13 0.92942 -0.00006 0.00330 0.00198 0.00519 0.93461 A14 2.02744 -0.00004 0.00761 -0.00194 0.00511 2.03254 A15 2.16661 -0.00003 -0.00447 0.00556 0.00105 2.16767 A16 1.38011 -0.00022 0.00435 -0.02063 -0.01533 1.36478 A17 1.59734 -0.00032 0.00666 -0.02037 -0.01235 1.58500 A18 2.08836 0.00005 -0.00714 -0.00301 -0.00574 2.08261 A19 1.89353 -0.00009 0.01028 -0.00381 0.00547 1.89900 A20 1.50640 -0.00009 0.00798 -0.00382 0.00274 1.50914 A21 1.99427 -0.00002 -0.00648 0.01483 0.00781 2.00208 A22 1.67656 0.00002 -0.01048 0.02059 0.00947 1.68603 A23 2.06512 0.00003 -0.00446 0.02021 0.01581 2.08093 A24 2.23972 -0.00007 0.00091 0.01617 0.01764 2.25736 A25 0.84245 0.00006 0.00706 -0.00843 -0.00080 0.84166 A26 0.99235 -0.00004 0.01235 -0.01039 0.00257 0.99492 A27 0.89838 -0.00003 0.00467 -0.00631 -0.00143 0.89696 A28 0.88347 -0.00013 0.00922 -0.00858 0.00095 0.88442 A29 2.12691 0.00020 0.01007 -0.00033 0.00643 2.13334 A30 2.12436 -0.00022 -0.00518 0.00070 -0.00190 2.12246 A31 1.17436 -0.00018 0.00259 -0.01936 -0.01719 1.15717 A32 1.66409 -0.00009 0.00884 -0.03213 -0.02490 1.63918 A33 2.02972 0.00007 -0.00999 0.00316 -0.00444 2.02529 A34 2.33568 0.00051 -0.02456 0.05399 0.02948 2.36516 A35 1.81635 0.00038 -0.04108 0.07259 0.03287 1.84922 A36 1.70471 0.00052 -0.02607 0.05794 0.02997 1.73468 A37 1.15985 0.00029 -0.01653 0.01162 -0.00648 1.15336 A38 1.64771 0.00020 -0.01173 -0.00125 -0.01361 1.63410 A39 0.58142 0.00010 0.01293 -0.01746 -0.00609 0.57533 A40 0.65247 -0.00002 0.00917 -0.01057 -0.00223 0.65024 A41 0.49911 -0.00005 0.01085 -0.01764 -0.00930 0.48981 A42 0.82828 0.00007 0.00246 0.00407 0.00652 0.83479 A43 0.93041 0.00004 0.00647 0.00487 0.01115 0.94155 A44 2.38492 0.00043 0.00777 0.00722 0.01616 2.40108 A45 1.65970 0.00024 0.00688 0.00843 0.01453 1.67424 A46 0.92951 -0.00007 0.00324 0.00182 0.00497 0.93448 A47 1.66297 0.00033 -0.00103 0.01136 0.01026 1.67323 A48 1.57446 0.00035 0.01797 -0.00892 0.00892 1.58337 A49 2.42006 0.00029 0.00334 0.00725 0.01166 2.43173 A50 2.47342 0.00029 0.01763 -0.00048 0.01869 2.49211 A51 1.65013 0.00041 -0.00478 0.02131 0.01602 1.66615 A52 1.88799 -0.00020 -0.01139 -0.00523 -0.01629 1.87169 A53 1.92991 -0.00023 -0.00388 0.00107 -0.00317 1.92674 A54 1.92524 -0.00055 -0.00784 -0.00886 -0.01706 1.90818 A55 0.84182 0.00004 0.00702 -0.00852 -0.00093 0.84089 A56 0.99064 -0.00003 0.01279 -0.01017 0.00321 0.99384 A57 1.89666 -0.00009 0.01054 -0.00383 0.00573 1.90239 A58 2.06277 0.00004 -0.00432 0.02027 0.01596 2.07874 A59 0.89777 -0.00006 0.00501 -0.00651 -0.00129 0.89648 A60 0.88154 -0.00013 0.01012 -0.00842 0.00198 0.88352 A61 1.50967 -0.00008 0.00812 -0.00372 0.00297 1.51264 A62 2.23701 -0.00009 0.00141 0.01599 0.01792 2.25493 A63 1.37982 -0.00024 0.00409 -0.02064 -0.01561 1.36421 A64 1.99858 -0.00003 -0.00628 0.01484 0.00806 2.00664 A65 1.59594 -0.00031 0.00683 -0.02011 -0.01193 1.58401 A66 1.68084 0.00001 -0.01016 0.02066 0.00988 1.69072 A67 2.02772 -0.00004 0.00792 -0.00200 0.00535 2.03307 A68 2.16604 -0.00001 -0.00452 0.00581 0.00124 2.16728 A69 2.08872 0.00003 -0.00749 -0.00323 -0.00620 2.08252 A70 0.58178 0.00008 0.01286 -0.01759 -0.00629 0.57549 A71 0.65228 -0.00002 0.00942 -0.01042 -0.00182 0.65047 A72 1.17644 -0.00021 0.00241 -0.01942 -0.01739 1.15905 A73 2.33778 0.00050 -0.02429 0.05395 0.02969 2.36748 A74 0.49963 -0.00006 0.01064 -0.01773 -0.00958 0.49005 A75 1.66671 -0.00012 0.00867 -0.03225 -0.02514 1.64157 A76 1.81798 0.00039 -0.04080 0.07260 0.03312 1.85110 A77 1.15549 0.00030 -0.01644 0.01219 -0.00579 1.14970 A78 1.70712 0.00051 -0.02611 0.05776 0.02974 1.73687 A79 1.64385 0.00020 -0.01194 -0.00078 -0.01328 1.63057 A80 2.12670 0.00022 0.01057 -0.00003 0.00721 2.13391 A81 2.12554 -0.00032 -0.00709 -0.00023 -0.00464 2.12090 A82 2.02876 0.00014 -0.00848 0.00384 -0.00238 2.02638 D1 -2.69181 0.00032 0.00778 0.00355 0.01095 -2.68086 D2 0.49248 0.00067 0.01085 -0.01313 -0.00254 0.48994 D3 1.64000 0.00045 0.01303 -0.00368 0.00925 1.64926 D4 1.88950 0.00047 0.01562 -0.00913 0.00610 1.89560 D5 -0.60385 -0.00045 -0.01281 -0.00821 -0.02114 -0.62499 D6 2.58044 -0.00010 -0.00974 -0.02488 -0.03463 2.54581 D7 -2.55523 -0.00033 -0.00756 -0.01543 -0.02283 -2.57806 D8 -2.30573 -0.00031 -0.00497 -0.02089 -0.02599 -2.33172 D9 1.40953 -0.00035 0.01097 -0.03017 -0.01932 1.39021 D10 -1.68937 0.00000 0.01404 -0.04684 -0.03281 -1.72218 D11 -0.54184 -0.00022 0.01622 -0.03739 -0.02102 -0.56286 D12 -0.29235 -0.00020 0.01881 -0.04284 -0.02417 -0.31652 D13 2.02146 -0.00014 0.00132 0.00294 0.00420 2.02566 D14 -1.07744 0.00021 0.00438 -0.01373 -0.00929 -1.08672 D15 0.07009 -0.00002 0.00656 -0.00428 0.00251 0.07260 D16 0.31958 0.00000 0.00915 -0.00974 -0.00064 0.31894 D17 2.69529 -0.00001 -0.00071 0.01896 0.01896 2.71425 D18 3.06760 -0.00003 -0.00197 0.01672 0.01517 3.08277 D19 -1.72775 0.00003 -0.01631 0.04134 0.02495 -1.70280 D20 2.09952 0.00005 -0.01880 0.02739 0.00836 2.10788 D21 0.39782 0.00004 0.00129 0.00037 0.00243 0.40025 D22 0.77014 0.00002 0.00003 -0.00187 -0.00136 0.76878 D23 2.25797 0.00008 -0.01430 0.02275 0.00842 2.26639 D24 -0.19794 0.00010 -0.01679 0.00880 -0.00817 -0.20611 D25 1.99469 -0.00007 0.01389 -0.02212 -0.00756 1.98713 D26 2.36700 -0.00009 0.01263 -0.02436 -0.01135 2.35565 D27 -2.42835 -0.00003 -0.00170 0.00027 -0.00157 -2.42992 D28 1.39892 -0.00001 -0.00420 -0.01369 -0.01816 1.38076 D29 3.04644 0.00004 0.01288 -0.01967 -0.00603 3.04041 D30 -2.86443 0.00002 0.01162 -0.02191 -0.00982 -2.87425 D31 -1.37660 0.00008 -0.00272 0.00272 -0.00004 -1.37664 D32 2.45067 0.00010 -0.00521 -0.01124 -0.01663 2.43404 D33 2.24940 0.00031 -0.01135 0.02535 0.01394 2.26333 D34 3.06282 0.00014 -0.02936 0.05005 0.02060 3.08343 D35 -0.00501 -0.00065 0.02941 -0.00942 0.01911 0.01409 D36 0.81858 -0.00037 -0.00280 -0.00463 -0.00606 0.81252 D37 1.13912 -0.00032 0.01248 -0.01618 -0.00426 1.13485 D38 -0.03467 0.00051 -0.02540 0.03280 0.00650 -0.02817 D39 -3.10251 -0.00028 0.03336 -0.02668 0.00500 -3.09751 D40 -2.27891 0.00000 0.00115 -0.02188 -0.02017 -2.29908 D41 -1.95838 0.00004 0.01643 -0.03344 -0.01837 -1.97675 D42 2.34199 0.00046 -0.01761 0.04982 0.03071 2.37270 D43 -0.72585 -0.00033 0.04116 -0.00966 0.02921 -0.69663 D44 0.09775 -0.00005 0.00895 -0.00486 0.00405 0.10179 D45 0.41828 -0.00001 0.02423 -0.01642 0.00585 0.42413 D46 1.89974 0.00035 -0.01776 0.03834 0.02084 1.92058 D47 -1.16809 -0.00044 0.04101 -0.02114 0.01934 -1.14875 D48 -0.34449 -0.00016 0.00880 -0.01634 -0.00583 -0.35032 D49 -0.02396 -0.00011 0.02408 -0.02789 -0.00403 -0.02799 D50 -2.43283 -0.00002 -0.00155 0.00016 -0.00156 -2.43439 D51 -1.38101 0.00009 -0.00252 0.00264 0.00006 -1.38095 D52 -1.73362 0.00005 -0.01568 0.04161 0.02586 -1.70776 D53 2.25437 0.00009 -0.01433 0.02262 0.00823 2.26260 D54 1.39619 -0.00002 -0.00396 -0.01404 -0.01831 1.37789 D55 2.44801 0.00008 -0.00493 -0.01156 -0.01669 2.43132 D56 2.09540 0.00005 -0.01809 0.02741 0.00911 2.10451 D57 -0.19979 0.00008 -0.01674 0.00842 -0.00852 -0.20831 D58 1.99335 -0.00007 0.01409 -0.02220 -0.00744 1.98591 D59 3.04517 0.00004 0.01313 -0.01972 -0.00582 3.03935 D60 2.69255 0.00001 -0.00004 0.01925 0.01998 2.71253 D61 0.39736 0.00004 0.00132 0.00026 0.00235 0.39971 D62 2.36508 -0.00008 0.01317 -0.02427 -0.01073 2.35435 D63 -2.86628 0.00002 0.01220 -0.02179 -0.00912 -2.87540 D64 3.06429 -0.00001 -0.00097 0.01719 0.01668 3.08097 D65 0.76909 0.00002 0.00039 -0.00180 -0.00094 0.76815 D66 0.61324 -0.00041 0.00313 -0.02137 -0.01829 0.59496 D67 -2.68172 0.00009 0.00288 0.00539 0.00786 -2.67386 D68 -1.80669 -0.00004 0.00570 -0.01086 -0.00583 -1.81252 D69 -0.14688 0.00011 -0.01250 0.00925 -0.00353 -0.15041 D70 -2.12130 0.00000 -0.02352 0.02840 0.00319 -2.11811 D71 1.61306 0.00022 -0.00632 0.01609 0.00866 1.62172 D72 2.48809 0.00009 -0.00350 -0.00017 -0.00503 2.48305 D73 -2.13529 0.00024 -0.02170 0.01994 -0.00273 -2.13802 D74 2.17348 0.00013 -0.03272 0.03910 0.00399 2.17747 D75 -3.03516 0.00014 0.01460 -0.00539 0.00924 -3.02592 D76 -2.16012 0.00001 0.01742 -0.02165 -0.00446 -2.16458 D77 -0.50032 0.00016 -0.00078 -0.00153 -0.00215 -0.50247 D78 -2.47473 0.00005 -0.01180 0.01762 0.00456 -2.47017 D79 2.71810 0.00007 0.01435 -0.01218 0.00289 2.72098 D80 -2.69006 -0.00006 0.01717 -0.02843 -0.01081 -2.70087 D81 -1.03025 0.00009 -0.00103 -0.00832 -0.00850 -1.03876 D82 -3.00467 -0.00002 -0.01205 0.01084 -0.00179 -3.00645 D83 -0.50127 0.00014 -0.00076 -0.00177 -0.00237 -0.50364 D84 -1.03187 0.00008 -0.00089 -0.00860 -0.00864 -1.04051 D85 -0.14808 0.00009 -0.01247 0.00897 -0.00376 -0.15183 D86 -2.13664 0.00023 -0.02190 0.01983 -0.00305 -2.13968 D87 -2.47427 0.00004 -0.01132 0.01795 0.00536 -2.46890 D88 -3.00487 -0.00002 -0.01145 0.01112 -0.00091 -3.00577 D89 -2.12107 0.00000 -0.02302 0.02869 0.00398 -2.11710 D90 2.17355 0.00013 -0.03245 0.03955 0.00469 2.17824 D91 -3.03491 0.00013 0.01484 -0.00541 0.00944 -3.02547 D92 2.71768 0.00007 0.01471 -0.01224 0.00316 2.72084 D93 -2.68172 0.00009 0.00313 0.00533 0.00805 -2.67367 D94 1.61291 0.00022 -0.00630 0.01619 0.00876 1.62167 D95 -2.16086 0.00001 0.01830 -0.02147 -0.00346 -2.16432 D96 -2.69146 -0.00005 0.01816 -0.02829 -0.00974 -2.70120 D97 -1.80767 -0.00004 0.00659 -0.01072 -0.00485 -1.81252 D98 2.48696 0.00010 -0.00284 0.00014 -0.00414 2.48282 D99 1.80050 0.00013 0.01089 -0.02568 -0.01398 1.78651 D100 1.32063 -0.00009 -0.00352 0.02394 0.02019 1.34082 D101 -0.54199 -0.00021 0.01639 -0.03700 -0.02053 -0.56252 D102 -0.29193 -0.00019 0.01860 -0.04264 -0.02422 -0.31615 D103 1.41405 -0.00034 0.01125 -0.02978 -0.01868 1.39537 D104 -1.68681 0.00002 0.01419 -0.04633 -0.03218 -1.71899 D105 0.07059 -0.00001 0.00656 -0.00416 0.00262 0.07321 D106 0.32066 0.00000 0.00877 -0.00980 -0.00108 0.31958 D107 2.02664 -0.00015 0.00142 0.00307 0.00446 2.03110 D108 -1.07423 0.00022 0.00435 -0.01349 -0.00904 -1.08326 D109 1.64205 0.00043 0.01362 -0.00373 0.00977 1.65183 D110 1.89212 0.00044 0.01583 -0.00937 0.00608 1.89820 D111 -2.68508 0.00029 0.00848 0.00349 0.01162 -2.67346 D112 0.49724 0.00065 0.01141 -0.01306 -0.00188 0.49535 D113 -2.55347 -0.00032 -0.00779 -0.01525 -0.02289 -2.57635 D114 -2.30340 -0.00031 -0.00557 -0.02089 -0.02658 -2.32998 D115 -0.59742 -0.00046 -0.01292 -0.00802 -0.02104 -0.61846 D116 2.58490 -0.00010 -0.00999 -0.02457 -0.03454 2.55036 D117 0.09684 -0.00006 0.00896 -0.00504 0.00388 0.10072 D118 0.41707 -0.00003 0.02410 -0.01678 0.00537 0.42243 D119 2.34453 0.00043 -0.01736 0.04952 0.03067 2.37519 D120 -0.72334 -0.00036 0.04044 -0.01077 0.02749 -0.69585 D121 -0.34523 -0.00016 0.00890 -0.01652 -0.00592 -0.35115 D122 -0.02501 -0.00013 0.02405 -0.02827 -0.00443 -0.02943 D123 1.90245 0.00033 -0.01741 0.03804 0.02087 1.92332 D124 -1.16541 -0.00047 0.04039 -0.02225 0.01769 -1.14772 D125 0.81685 -0.00037 -0.00299 -0.00471 -0.00630 0.81054 D126 1.13708 -0.00034 0.01216 -0.01646 -0.00481 1.13226 D127 3.06453 0.00012 -0.02931 0.04984 0.02049 3.08502 D128 -0.00333 -0.00067 0.02849 -0.01044 0.01731 0.01398 D129 -2.28268 0.00001 0.00085 -0.02185 -0.02042 -2.30310 D130 -1.96245 0.00004 0.01599 -0.03359 -0.01893 -1.98138 D131 -0.03499 0.00050 -0.02547 0.03271 0.00637 -0.02862 D132 -3.10286 -0.00029 0.03233 -0.02757 0.00319 -3.09967 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.086497 0.001800 NO RMS Displacement 0.011686 0.001200 NO Predicted change in Energy=-2.382887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733204 1.163526 0.228048 2 1 0 0.766776 1.142094 1.309402 3 1 0 1.208157 2.083846 -0.089982 4 6 0 1.482909 -0.006732 -0.343864 5 1 0 1.891960 0.121995 -1.330313 6 6 0 1.633200 -1.163555 0.271957 7 1 0 2.131224 -1.997717 -0.188371 8 1 0 1.205538 -1.345556 1.240537 9 6 0 -0.733302 1.163999 -0.228176 10 1 0 -0.769104 1.143057 -1.309507 11 1 0 -1.207243 2.084470 0.091025 12 6 0 -1.483657 -0.006221 0.343504 13 1 0 -1.897313 0.123734 1.327857 14 6 0 -1.631042 -1.164078 -0.271507 15 1 0 -2.130673 -1.998086 0.187302 16 1 0 -1.199898 -1.345159 -1.238719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082088 0.000000 3 H 1.083381 1.743556 0.000000 4 C 1.502879 2.136805 2.123785 0.000000 5 H 2.203631 3.045445 2.419684 1.075628 0.000000 6 C 2.495441 2.672639 3.295038 1.319114 2.070474 7 H 3.481569 3.736771 4.185797 2.099646 2.419599 8 H 2.746585 2.526986 3.678463 2.092776 3.038775 9 C 1.535831 2.148222 2.152784 2.509100 3.031910 10 H 2.149749 3.036052 2.506370 2.706666 2.850309 11 H 2.152265 2.503850 2.422173 3.434991 3.934026 12 C 2.509205 2.704817 3.435426 3.045158 3.769999 13 H 3.034858 2.852151 3.936528 3.773271 4.628656 14 C 3.355138 3.683373 4.317756 3.322856 3.896998 15 H 4.266057 4.417585 5.280800 4.160000 4.793691 16 H 3.490241 4.067820 4.344698 3.128834 3.423524 6 7 8 9 10 6 C 0.000000 7 H 1.075061 0.000000 8 H 1.074322 1.823180 0.000000 9 C 3.356780 4.266561 3.494865 0.000000 10 H 3.686807 4.419650 4.073712 1.082126 0.000000 11 H 4.318624 5.280878 4.348329 1.083409 1.743477 12 C 3.325558 4.161287 3.135324 1.503085 2.136322 13 H 3.903404 4.798814 3.434258 2.204157 3.044267 14 C 3.309174 3.854414 3.219534 2.495547 2.672686 15 H 3.856210 4.278422 3.558849 3.481960 3.736453 16 H 3.215831 3.553229 3.454394 2.744956 2.526224 11 12 13 14 15 11 H 0.000000 12 C 2.123944 0.000000 13 H 2.418767 1.075616 0.000000 14 C 3.296073 1.319316 2.070587 0.000000 15 H 4.186795 2.100132 2.420216 1.075038 0.000000 16 H 3.678399 2.092057 3.038313 1.074325 1.823785 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 -0.732362 1.165664 -0.226628 2 1 0 -0.768109 1.144250 -1.307913 3 1 0 -1.205784 2.086452 0.092331 4 6 0 -1.482067 -0.003854 0.346795 5 1 0 -1.889027 0.125286 1.334054 6 6 0 -1.634712 -1.160538 -0.268706 7 1 0 -2.132630 -1.994208 0.192627 8 1 0 -1.209157 -1.342971 -1.238133 9 6 0 0.735049 1.164715 0.226673 10 1 0 0.772984 1.143754 1.307931 11 1 0 1.209250 2.084718 -0.093486 12 6 0 1.483123 -0.006244 -0.346480 13 1 0 1.894944 0.123294 -1.331657 14 6 0 1.630604 -1.164235 0.268256 15 1 0 2.128508 -1.998736 -0.191534 16 1 0 1.201211 -1.344881 1.236327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8515927 2.9881279 2.0951989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5730868534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687577190 A.U. after 11 cycles Convg = 0.1620D-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 0.008673003 0.001589444 0.004306937 2 1 0.000454328 -0.000942911 0.001823976 3 1 -0.000197018 0.001905961 -0.000331638 4 6 0.006226825 -0.007157665 0.002956693 5 1 -0.000480282 0.000933530 -0.000806692 6 6 -0.002331782 0.000919179 -0.003171295 7 1 0.001299782 0.001818340 0.000397523 8 1 0.002484454 0.000896361 0.000432694 9 6 -0.008842294 0.001606999 -0.004298724 10 1 -0.000242776 -0.000889426 -0.001798794 11 1 0.000153227 0.001868414 0.000301422 12 6 -0.006388170 -0.007346464 -0.002998190 13 1 0.000569008 0.000932125 0.000848674 14 6 0.002367041 0.001353932 0.003151682 15 1 -0.001243420 0.001811219 -0.000403564 16 1 -0.002501926 0.000700961 -0.000410704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008842294 RMS 0.003147604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003628662 RMS 0.000609464 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 10 11 12 DE= -1.08D-04 DEPred=-2.38D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 3.42D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00150 0.01036 0.01558 0.01671 0.02062 Eigenvalues --- 0.02647 0.02856 0.02929 0.03121 0.03455 Eigenvalues --- 0.03480 0.03936 0.04109 0.04209 0.04493 Eigenvalues --- 0.04805 0.05129 0.05288 0.06051 0.06340 Eigenvalues --- 0.07050 0.07750 0.08132 0.08502 0.09234 Eigenvalues --- 0.10641 0.10922 0.11561 0.20993 0.22023 Eigenvalues --- 0.23657 0.24651 0.26497 0.27590 0.28799 Eigenvalues --- 0.29106 0.30242 0.31488 0.34091 0.36483 Eigenvalues --- 0.36493 0.41474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.52877230D-04. EnCoef did 11 forward-backward iterations Matrix for removal 2 Erem= -231.683509430076 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.24803 0.46584 0.26800 0.00000 0.01813 Point # 5 is marked for removal RFO step: Lambda=-1.99776974D-03 EMin= 1.50179356D-03 Iteration 1 RMS(Cart)= 0.01737232 RMS(Int)= 0.00022169 Iteration 2 RMS(Cart)= 0.00015951 RMS(Int)= 0.00013935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013935 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04485 0.00000 0.00201 0.00409 0.00628 2.05113 R2 2.04729 0.00063 0.00230 0.00368 0.00612 2.05342 R3 2.84003 0.00142 0.00365 0.01033 0.01377 2.85380 R4 2.90230 0.00197 0.04437 0.04495 0.08932 2.99162 R5 4.06244 0.00124 0.03049 0.03796 0.06842 4.13085 R6 4.06719 0.00133 0.03183 0.02208 0.05374 4.12093 R7 4.74171 0.00233 0.03292 0.04327 0.07627 4.81798 R8 4.05955 0.00129 0.03041 0.03960 0.07001 4.12956 R9 5.11136 0.00137 0.02643 0.02245 0.04880 5.16016 R10 4.06817 0.00132 0.03167 0.02189 0.05340 4.12157 R11 2.03264 0.00067 0.00192 0.00161 0.00353 2.03617 R12 2.49276 -0.00348 -0.00553 -0.00850 -0.01434 2.47842 R13 4.74151 0.00236 0.03309 0.04373 0.07690 4.81841 R14 5.11486 0.00133 0.02703 0.02147 0.04840 5.16326 R15 6.27929 0.00009 0.00229 0.09679 0.09928 6.37857 R16 5.91264 0.00049 -0.00853 0.13990 0.13121 6.04385 R17 2.03157 -0.00121 -0.00181 -0.00343 -0.00538 2.02619 R18 2.03017 -0.00042 -0.00074 -0.00230 -0.00321 2.02697 R19 6.28439 0.00016 0.00259 0.09719 0.10001 6.38441 R20 6.25343 0.00020 -0.00076 0.12070 0.12004 6.37347 R21 7.28718 0.00026 -0.02780 0.18223 0.15465 7.44183 R22 6.07704 0.00053 -0.00962 0.14548 0.13584 6.21288 R23 7.28379 0.00031 -0.02775 0.18286 0.15531 7.43910 R24 5.92490 0.00044 -0.00881 0.13877 0.12980 6.05471 R25 6.08404 0.00048 -0.00917 0.14533 0.13610 6.22014 R26 2.04492 0.00001 0.00182 0.00392 0.00592 2.05085 R27 2.04735 0.00060 0.00228 0.00366 0.00607 2.05342 R28 2.84042 0.00142 0.00370 0.01017 0.01367 2.85408 R29 2.03262 0.00067 0.00189 0.00155 0.00343 2.03605 R30 2.49315 -0.00363 -0.00584 -0.00885 -0.01501 2.47814 R31 2.03153 -0.00121 -0.00180 -0.00332 -0.00527 2.02625 R32 2.03018 -0.00038 -0.00070 -0.00237 -0.00322 2.02695 A1 1.87190 0.00047 0.00703 0.01020 0.01693 1.88883 A2 1.92771 -0.00004 0.00157 0.00124 0.00274 1.93045 A3 2.39828 -0.00043 -0.00951 -0.00617 -0.01578 2.38251 A4 1.67103 -0.00010 -0.00581 0.00628 0.00055 1.67159 A5 1.90824 0.00082 0.00939 0.00694 0.01645 1.92469 A6 1.67549 -0.00029 -0.00510 -0.00309 -0.00815 1.66734 A7 1.58387 -0.00086 -0.00371 -0.02070 -0.02459 1.55928 A8 2.49285 -0.00057 -0.00852 -0.02030 -0.02869 2.46416 A9 2.43214 -0.00019 -0.00601 -0.00227 -0.00815 2.42399 A10 1.66617 -0.00041 -0.00744 0.01142 0.00398 1.67015 A11 0.83455 0.00001 -0.00354 -0.00147 -0.00500 0.82954 A12 0.94105 -0.00013 -0.00556 -0.00572 -0.01120 0.92985 A13 0.93461 0.00027 -0.00302 -0.00288 -0.00584 0.92877 A14 2.03254 -0.00022 0.00007 -0.00842 -0.00826 2.02428 A15 2.16767 0.00001 -0.00031 0.00789 0.00754 2.17521 A16 1.36478 -0.00034 0.00626 -0.01311 -0.00681 1.35798 A17 1.58500 -0.00049 0.00604 -0.01606 -0.00985 1.57515 A18 2.08261 0.00022 -0.00001 0.00072 0.00094 2.08355 A19 1.89900 -0.00029 0.00070 -0.01187 -0.01105 1.88795 A20 1.50914 -0.00018 0.00177 -0.00865 -0.00677 1.50237 A21 2.00208 0.00010 -0.00335 0.00929 0.00579 2.00787 A22 1.68603 0.00015 -0.00317 0.01606 0.01267 1.69870 A23 2.08093 0.00003 -0.00354 0.01207 0.00852 2.08945 A24 2.25736 0.00001 -0.00249 0.00447 0.00186 2.25923 A25 0.84166 -0.00047 -0.00178 -0.01228 -0.01386 0.82780 A26 0.99492 -0.00068 -0.00148 -0.01804 -0.01922 0.97569 A27 0.89696 -0.00030 -0.00172 -0.00905 -0.01066 0.88630 A28 0.88442 -0.00053 -0.00059 -0.01390 -0.01429 0.87013 A29 2.13334 -0.00053 -0.00172 -0.00608 -0.00790 2.12544 A30 2.12246 0.00029 -0.00017 0.00213 0.00224 2.12470 A31 1.15717 0.00069 0.00433 -0.00765 -0.00340 1.15376 A32 1.63918 0.00004 0.00442 -0.01765 -0.01332 1.62587 A33 2.02529 0.00030 -0.00009 0.00751 0.00732 2.03261 A34 2.36516 -0.00007 -0.01669 0.03250 0.01589 2.38106 A35 1.84922 0.00074 -0.01724 0.05515 0.03777 1.88699 A36 1.73468 0.00051 -0.01491 0.04013 0.02535 1.76003 A37 1.15336 0.00026 -0.00502 0.01711 0.01212 1.16549 A38 1.63410 0.00009 -0.00395 0.00650 0.00266 1.63676 A39 0.57533 -0.00080 0.00075 -0.01825 -0.01730 0.55802 A40 0.65024 -0.00057 -0.00046 -0.01384 -0.01413 0.63611 A41 0.48981 -0.00020 0.00200 -0.01406 -0.01199 0.47782 A42 0.83479 0.00001 -0.00351 -0.00169 -0.00518 0.82961 A43 0.94155 -0.00015 -0.00562 -0.00625 -0.01179 0.92977 A44 2.40108 -0.00049 -0.00929 -0.00768 -0.01708 2.38400 A45 1.67424 -0.00025 -0.00514 -0.00264 -0.00775 1.66649 A46 0.93448 0.00028 -0.00289 -0.00281 -0.00564 0.92884 A47 1.67323 -0.00014 -0.00559 0.00514 -0.00037 1.67286 A48 1.58337 -0.00084 -0.00363 -0.02059 -0.02440 1.55897 A49 2.43173 -0.00019 -0.00612 -0.00243 -0.00844 2.42329 A50 2.49211 -0.00055 -0.00840 -0.02018 -0.02844 2.46366 A51 1.66615 -0.00042 -0.00751 0.01128 0.00377 1.66992 A52 1.87169 0.00048 0.00715 0.01050 0.01734 1.88903 A53 1.92674 -0.00001 0.00175 0.00236 0.00405 1.93079 A54 1.90818 0.00081 0.00897 0.00672 0.01579 1.92397 A55 0.84089 -0.00045 -0.00169 -0.01225 -0.01375 0.82714 A56 0.99384 -0.00069 -0.00170 -0.01850 -0.01990 0.97395 A57 1.90239 -0.00031 0.00073 -0.01219 -0.01133 1.89106 A58 2.07874 0.00003 -0.00367 0.01196 0.00828 2.08702 A59 0.89648 -0.00030 -0.00165 -0.00948 -0.01102 0.88546 A60 0.88352 -0.00055 -0.00090 -0.01488 -0.01558 0.86793 A61 1.51264 -0.00019 0.00173 -0.00877 -0.00692 1.50572 A62 2.25493 -0.00001 -0.00251 0.00386 0.00123 2.25616 A63 1.36421 -0.00031 0.00638 -0.01292 -0.00650 1.35771 A64 2.00664 0.00008 -0.00328 0.00897 0.00554 2.01218 A65 1.58401 -0.00049 0.00589 -0.01631 -0.01025 1.57377 A66 1.69072 0.00014 -0.00318 0.01564 0.01223 1.70295 A67 2.03307 -0.00025 0.00006 -0.00870 -0.00855 2.02453 A68 2.16728 0.00001 -0.00056 0.00801 0.00740 2.17468 A69 2.08252 0.00023 0.00024 0.00086 0.00134 2.08386 A70 0.57549 -0.00078 0.00086 -0.01820 -0.01714 0.55835 A71 0.65047 -0.00057 -0.00063 -0.01408 -0.01455 0.63592 A72 1.15905 0.00072 0.00444 -0.00749 -0.00312 1.15593 A73 2.36748 -0.00007 -0.01670 0.03217 0.01554 2.38302 A74 0.49005 -0.00020 0.00213 -0.01388 -0.01169 0.47836 A75 1.64157 0.00007 0.00457 -0.01753 -0.01302 1.62855 A76 1.85110 0.00071 -0.01728 0.05482 0.03740 1.88851 A77 1.14970 0.00027 -0.00542 0.01692 0.01158 1.16129 A78 1.73687 0.00051 -0.01475 0.04008 0.02544 1.76231 A79 1.63057 0.00011 -0.00418 0.00658 0.00253 1.63310 A80 2.13391 -0.00055 -0.00208 -0.00663 -0.00880 2.12511 A81 2.12090 0.00040 0.00100 0.00384 0.00514 2.12604 A82 2.02638 0.00020 -0.00090 0.00621 0.00523 2.03161 D1 -2.68086 -0.00071 -0.00548 -0.00933 -0.01488 -2.69574 D2 0.48994 -0.00079 -0.00898 -0.01679 -0.02575 0.46419 D3 1.64926 -0.00067 -0.00456 -0.01399 -0.01855 1.63071 D4 1.89560 -0.00061 -0.00497 -0.01853 -0.02347 1.87213 D5 -0.62499 0.00035 0.00999 0.00807 0.01796 -0.60703 D6 2.54581 0.00026 0.00649 0.00061 0.00708 2.55289 D7 -2.57806 0.00039 0.01091 0.00342 0.01428 -2.56377 D8 -2.33172 0.00044 0.01050 -0.00113 0.00936 -2.32236 D9 1.39021 -0.00018 0.01124 -0.02124 -0.00990 1.38030 D10 -1.72218 -0.00027 0.00774 -0.02870 -0.02078 -1.74296 D11 -0.56286 -0.00014 0.01216 -0.02590 -0.01358 -0.57644 D12 -0.31652 -0.00009 0.01175 -0.03044 -0.01850 -0.33502 D13 2.02566 -0.00011 -0.00030 -0.00312 -0.00343 2.02223 D14 -1.08672 -0.00020 -0.00381 -0.01058 -0.01431 -1.10103 D15 0.07260 -0.00007 0.00062 -0.00778 -0.00710 0.06549 D16 0.31894 -0.00002 0.00021 -0.01232 -0.01203 0.30691 D17 2.71425 -0.00019 -0.00446 0.00574 0.00108 2.71533 D18 3.08277 0.00002 -0.00449 0.00621 0.00157 3.08435 D19 -1.70280 0.00014 -0.00962 0.02685 0.01718 -1.68562 D20 2.10788 0.00011 -0.00715 0.02657 0.01961 2.12749 D21 0.40025 -0.00039 0.00038 -0.00326 -0.00289 0.39736 D22 0.76878 -0.00018 0.00035 -0.00279 -0.00239 0.76638 D23 2.26639 -0.00007 -0.00478 0.01785 0.01321 2.27960 D24 -0.20611 -0.00009 -0.00231 0.01757 0.01564 -0.19047 D25 1.98713 -0.00041 0.00511 -0.02110 -0.01616 1.97096 D26 2.35565 -0.00021 0.00509 -0.02062 -0.01567 2.33998 D27 -2.42992 -0.00009 -0.00004 0.00001 -0.00006 -2.42998 D28 1.38076 -0.00012 0.00242 -0.00027 0.00237 1.38313 D29 3.04041 -0.00046 0.00415 -0.01934 -0.01539 3.02502 D30 -2.87425 -0.00025 0.00413 -0.01887 -0.01490 -2.88915 D31 -1.37664 -0.00013 -0.00100 0.00177 0.00071 -1.37593 D32 2.43404 -0.00016 0.00147 0.00149 0.00314 2.43718 D33 2.26333 0.00002 -0.00656 0.01915 0.01280 2.27613 D34 3.08343 0.00058 -0.00995 0.03680 0.02683 3.11026 D35 0.01409 -0.00045 0.01213 -0.02487 -0.01273 0.00137 D36 0.81252 0.00032 0.00763 0.00157 0.00924 0.82176 D37 1.13485 -0.00018 0.00866 -0.01638 -0.00744 1.12741 D38 -0.02817 0.00050 -0.01336 0.02927 0.01575 -0.01242 D39 -3.09751 -0.00054 0.00872 -0.03240 -0.02381 -3.12131 D40 -2.29908 0.00024 0.00422 -0.00595 -0.00184 -2.30092 D41 -1.97675 -0.00026 0.00526 -0.02390 -0.01852 -1.99527 D42 2.37270 0.00033 -0.01667 0.02585 0.00902 2.38172 D43 -0.69663 -0.00071 0.00540 -0.03582 -0.03054 -0.72717 D44 0.10179 0.00007 0.00091 -0.00937 -0.00857 0.09322 D45 0.42413 -0.00044 0.00194 -0.02732 -0.02526 0.39887 D46 1.92058 0.00046 -0.01270 0.02045 0.00774 1.92832 D47 -1.14875 -0.00057 0.00937 -0.04123 -0.03182 -1.18057 D48 -0.35032 0.00021 0.00488 -0.01478 -0.00985 -0.36018 D49 -0.02799 -0.00030 0.00591 -0.03273 -0.02654 -0.05453 D50 -2.43439 -0.00009 -0.00024 -0.00001 -0.00029 -2.43468 D51 -1.38095 -0.00013 -0.00118 0.00167 0.00042 -1.38053 D52 -1.70776 0.00013 -0.01039 0.02639 0.01595 -1.69181 D53 2.26260 -0.00007 -0.00471 0.01792 0.01335 2.27595 D54 1.37789 -0.00012 0.00254 -0.00057 0.00217 1.38005 D55 2.43132 -0.00016 0.00159 0.00111 0.00288 2.43420 D56 2.10451 0.00011 -0.00762 0.02583 0.01841 2.12292 D57 -0.20831 -0.00010 -0.00194 0.01736 0.01581 -0.19251 D58 1.98591 -0.00043 0.00498 -0.02128 -0.01649 1.96942 D59 3.03935 -0.00046 0.00404 -0.01960 -0.01577 3.02358 D60 2.71253 -0.00020 -0.00518 0.00512 -0.00024 2.71229 D61 0.39971 -0.00041 0.00051 -0.00335 -0.00285 0.39687 D62 2.35435 -0.00022 0.00477 -0.02115 -0.01653 2.33782 D63 -2.87540 -0.00026 0.00382 -0.01946 -0.01581 -2.89121 D64 3.08097 0.00000 -0.00539 0.00525 -0.00028 3.08069 D65 0.76815 -0.00020 0.00029 -0.00322 -0.00289 0.76526 D66 0.59496 0.00017 0.00960 -0.00886 0.00041 0.59537 D67 -2.67386 -0.00029 -0.00125 -0.00323 -0.00438 -2.67824 D68 -1.81252 0.00017 0.00274 -0.00919 -0.00621 -1.81873 D69 -0.15041 -0.00011 -0.00253 0.01395 0.01162 -0.13879 D70 -2.11811 0.00001 -0.00396 0.03181 0.02801 -2.09010 D71 1.62172 0.00010 -0.00389 0.01166 0.00771 1.62943 D72 2.48305 0.00056 0.00009 0.00570 0.00588 2.48894 D73 -2.13802 0.00028 -0.00517 0.02884 0.02371 -2.11431 D74 2.17747 0.00040 -0.00660 0.04671 0.04010 2.21757 D75 -3.02592 -0.00058 -0.00080 -0.01795 -0.01880 -3.04472 D76 -2.16458 -0.00012 0.00318 -0.02391 -0.02063 -2.18521 D77 -0.50247 -0.00040 -0.00208 -0.00077 -0.00280 -0.50527 D78 -2.47017 -0.00028 -0.00351 0.01709 0.01359 -2.45658 D79 2.72098 -0.00058 0.00092 -0.02085 -0.01993 2.70105 D80 -2.70087 -0.00012 0.00491 -0.02681 -0.02176 -2.72263 D81 -1.03876 -0.00039 -0.00036 -0.00367 -0.00393 -1.04269 D82 -3.00645 -0.00028 -0.00179 0.01419 0.01246 -2.99399 D83 -0.50364 -0.00039 -0.00186 -0.00088 -0.00269 -0.50633 D84 -1.04051 -0.00038 -0.00021 -0.00390 -0.00403 -1.04454 D85 -0.15183 -0.00011 -0.00225 0.01379 0.01173 -0.14010 D86 -2.13968 0.00029 -0.00497 0.02898 0.02405 -2.11563 D87 -2.46890 -0.00028 -0.00379 0.01652 0.01275 -2.45615 D88 -3.00577 -0.00027 -0.00214 0.01350 0.01141 -2.99437 D89 -2.11710 0.00000 -0.00418 0.03119 0.02717 -2.08993 D90 2.17824 0.00040 -0.00689 0.04639 0.03949 2.21773 D91 -3.02547 -0.00060 -0.00075 -0.01829 -0.01908 -3.04455 D92 2.72084 -0.00059 0.00090 -0.02131 -0.02041 2.70042 D93 -2.67367 -0.00032 -0.00115 -0.00361 -0.00466 -2.67832 D94 1.62167 0.00008 -0.00386 0.01158 0.00767 1.62934 D95 -2.16432 -0.00013 0.00289 -0.02480 -0.02182 -2.18614 D96 -2.70120 -0.00012 0.00454 -0.02782 -0.02316 -2.72435 D97 -1.81252 0.00015 0.00250 -0.01012 -0.00740 -1.81992 D98 2.48282 0.00055 -0.00022 0.00507 0.00492 2.48774 D99 1.78651 0.00028 0.00399 -0.02006 -0.01598 1.77054 D100 1.34082 -0.00040 -0.00321 0.01331 0.01009 1.35091 D101 -0.56252 -0.00013 0.01172 -0.02593 -0.01405 -0.57658 D102 -0.31615 -0.00007 0.01152 -0.03010 -0.01840 -0.33455 D103 1.39537 -0.00018 0.01093 -0.02155 -0.01053 1.38484 D104 -1.71899 -0.00026 0.00719 -0.02862 -0.02124 -1.74023 D105 0.07321 -0.00007 0.00048 -0.00770 -0.00717 0.06604 D106 0.31958 0.00000 0.00028 -0.01187 -0.01151 0.30807 D107 2.03110 -0.00011 -0.00031 -0.00332 -0.00364 2.02746 D108 -1.08326 -0.00019 -0.00405 -0.01039 -0.01435 -1.09761 D109 1.65183 -0.00070 -0.00441 -0.01462 -0.01905 1.63278 D110 1.89820 -0.00063 -0.00461 -0.01879 -0.02339 1.87481 D111 -2.67346 -0.00074 -0.00521 -0.01024 -0.01553 -2.68899 D112 0.49535 -0.00082 -0.00894 -0.01731 -0.02623 0.46912 D113 -2.57635 0.00038 0.01104 0.00364 0.01465 -2.56171 D114 -2.32998 0.00044 0.01084 -0.00053 0.01030 -2.31968 D115 -0.61846 0.00033 0.01025 0.00802 0.01817 -0.60029 D116 2.55036 0.00025 0.00651 0.00096 0.00746 2.55782 D117 0.10072 0.00007 0.00108 -0.00946 -0.00849 0.09223 D118 0.42243 -0.00042 0.00227 -0.02728 -0.02491 0.39753 D119 2.37519 0.00033 -0.01645 0.02542 0.00881 2.38400 D120 -0.69585 -0.00070 0.00629 -0.03528 -0.02908 -0.72493 D121 -0.35115 0.00021 0.00501 -0.01494 -0.00987 -0.36102 D122 -0.02943 -0.00028 0.00619 -0.03276 -0.02629 -0.05572 D123 1.92332 0.00047 -0.01252 0.01994 0.00743 1.93075 D124 -1.14772 -0.00056 0.01022 -0.04076 -0.03047 -1.17818 D125 0.81054 0.00033 0.00780 0.00159 0.00942 0.81997 D126 1.13226 -0.00016 0.00898 -0.01623 -0.00700 1.12527 D127 3.08502 0.00059 -0.00974 0.03647 0.02672 3.11174 D128 0.01398 -0.00043 0.01301 -0.02423 -0.01117 0.00281 D129 -2.30310 0.00025 0.00416 -0.00553 -0.00149 -2.30459 D130 -1.98138 -0.00023 0.00534 -0.02335 -0.01790 -1.99929 D131 -0.02862 0.00051 -0.01337 0.02935 0.01581 -0.01281 D132 -3.09967 -0.00051 0.00937 -0.03135 -0.02208 -3.12175 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.105124 0.001800 NO RMS Displacement 0.017392 0.001200 NO Predicted change in Energy=-9.130414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753620 1.161113 0.241304 2 1 0 0.768035 1.127021 1.326085 3 1 0 1.210347 2.094837 -0.075407 4 6 0 1.507057 -0.012776 -0.337415 5 1 0 1.918269 0.129808 -1.323099 6 6 0 1.666408 -1.166548 0.265505 7 1 0 2.186853 -1.980010 -0.200392 8 1 0 1.257338 -1.355775 1.238839 9 6 0 -0.754042 1.161824 -0.241547 10 1 0 -0.769628 1.129305 -1.326208 11 1 0 -1.210055 2.095204 0.077205 12 6 0 -1.507930 -0.012149 0.336809 13 1 0 -1.923403 0.131678 1.320454 14 6 0 -1.664226 -1.166500 -0.265477 15 1 0 -2.186235 -1.979558 0.199452 16 1 0 -1.251672 -1.357854 -1.236915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085413 0.000000 3 H 1.086621 1.759684 0.000000 4 C 1.510165 2.147678 2.144462 0.000000 5 H 2.206208 3.055429 2.432947 1.077496 0.000000 6 C 2.500355 2.681858 3.310717 1.311524 2.065825 7 H 3.480791 3.741232 4.192084 2.085884 2.404982 8 H 2.753822 2.532056 3.692720 2.085806 3.034355 9 C 1.583096 2.185270 2.181042 2.549793 3.062035 10 H 2.185953 3.065791 2.533192 2.732280 2.867716 11 H 2.180704 2.531782 2.425208 3.463839 3.950954 12 C 2.549563 2.730640 3.463862 3.089453 3.809761 13 H 3.064433 2.869595 3.952570 3.812800 4.663348 14 C 3.394200 3.702594 4.351508 3.375395 3.953890 15 H 4.302129 4.432589 5.311593 4.218633 4.859479 16 H 3.542813 4.101560 4.396785 3.198268 3.502726 6 7 8 9 10 6 C 0.000000 7 H 1.072215 0.000000 8 H 1.072625 1.823473 0.000000 9 C 3.396615 4.303682 3.546195 0.000000 10 H 3.706584 4.435774 4.106542 1.085261 0.000000 11 H 4.352989 5.312571 4.398486 1.086622 1.759689 12 C 3.378482 4.220484 3.204012 1.510316 2.147937 13 H 3.960435 4.864813 3.512305 2.206457 3.054714 14 C 3.372694 3.936603 3.291554 2.500020 2.682570 15 H 3.938046 4.391329 3.650702 3.480508 3.741584 16 H 3.287712 3.644847 3.524839 2.754482 2.535015 11 12 13 14 15 11 H 0.000000 12 C 2.144076 0.000000 13 H 2.431042 1.077433 0.000000 14 C 3.310954 1.311374 2.065821 0.000000 15 H 4.191844 2.085585 2.404796 1.072248 0.000000 16 H 3.694896 2.086431 3.034809 1.072618 1.822930 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 -0.753360 1.165832 -0.237486 2 1 0 -0.773334 1.131844 -1.322183 3 1 0 -1.207375 2.100065 0.081614 4 6 0 -1.505218 -0.007220 0.344970 5 1 0 -1.911243 0.135765 1.332744 6 6 0 -1.668987 -1.160756 -0.257218 7 1 0 -2.188009 -1.973646 0.211260 8 1 0 -1.265096 -1.350384 -1.232635 9 6 0 0.756739 1.164736 0.237688 10 1 0 0.777805 1.132112 1.322253 11 1 0 1.212218 2.097607 -0.083310 12 6 0 1.506298 -0.010073 -0.344584 13 1 0 1.916929 0.133348 -1.330319 14 6 0 1.664303 -1.164655 0.256812 15 1 0 2.182986 -1.978286 -0.210828 16 1 0 1.256472 -1.355604 1.230322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8529822 2.8847018 2.0440464 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9793669658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688455343 A.U. after 10 cycles Convg = 0.3991D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009285266 -0.001434299 -0.002046863 2 1 0.000352261 -0.000009878 -0.001261124 3 1 0.000076511 -0.001573086 0.001002942 4 6 0.002530456 0.007986326 -0.002355588 5 1 -0.001246875 0.000478101 0.000205315 6 6 0.000151532 -0.004463191 0.002082816 7 1 0.000967621 -0.000840892 -0.000104713 8 1 0.001104738 -0.000119926 0.001103413 9 6 0.009271488 -0.001424611 0.002339977 10 1 -0.000295111 -0.000036201 0.001182050 11 1 -0.000061105 -0.001538171 -0.001079497 12 6 -0.002543316 0.008205079 0.002091305 13 1 0.001281401 0.000447575 -0.000164690 14 6 -0.000282762 -0.004859342 -0.002030861 15 1 -0.000948454 -0.000848225 0.000139805 16 1 -0.001073118 0.000030742 -0.001104287 ------------------------------------------------------------------- Cartesian Forces: Max 0.009285266 RMS 0.002936692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004116459 RMS 0.000580159 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 10 12 13 DE= -8.78D-04 DEPred=-9.13D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 4.94D-01 DXNew= 5.0454D+00 1.4813D+00 Trust test= 9.62D-01 RLast= 4.94D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00144 0.01033 0.01584 0.01703 0.02064 Eigenvalues --- 0.02668 0.02862 0.02910 0.03076 0.03376 Eigenvalues --- 0.03446 0.03935 0.04085 0.04191 0.04457 Eigenvalues --- 0.04841 0.05154 0.05265 0.05943 0.06380 Eigenvalues --- 0.07014 0.07698 0.08139 0.08456 0.09214 Eigenvalues --- 0.10544 0.10862 0.11547 0.21695 0.22147 Eigenvalues --- 0.23845 0.24767 0.26966 0.27376 0.28733 Eigenvalues --- 0.29391 0.30370 0.31553 0.34181 0.36463 Eigenvalues --- 0.36483 0.42379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.21514431D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80080 0.70307 -1.29408 -0.21076 0.00098 Iteration 1 RMS(Cart)= 0.02580879 RMS(Int)= 0.00829800 Iteration 2 RMS(Cart)= 0.00515292 RMS(Int)= 0.00063199 Iteration 3 RMS(Cart)= 0.00002610 RMS(Int)= 0.00063090 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05113 -0.00014 -0.00109 -0.00057 -0.00126 2.04987 R2 2.05342 -0.00065 -0.00103 -0.00056 -0.00160 2.05181 R3 2.85380 -0.00078 -0.00294 0.00048 -0.00143 2.85236 R4 2.99162 -0.00175 -0.04499 0.00615 -0.03915 2.95247 R5 4.13085 -0.00078 -0.03091 0.00573 -0.02571 4.10514 R6 4.12093 -0.00124 -0.03555 0.00572 -0.02951 4.09142 R7 4.81798 -0.00167 -0.02725 0.00854 -0.01845 4.79953 R8 4.12956 -0.00078 -0.03063 0.00578 -0.02541 4.10415 R9 5.16016 -0.00095 -0.03785 -0.00056 -0.03814 5.12202 R10 4.12157 -0.00125 -0.03517 0.00551 -0.02936 4.09221 R11 2.03617 -0.00060 -0.00217 0.00140 -0.00077 2.03540 R12 2.47842 0.00398 -0.00005 0.00869 0.00793 2.48635 R13 4.81841 -0.00166 -0.02735 0.00848 -0.01859 4.79982 R14 5.16326 -0.00099 -0.03833 -0.00099 -0.03906 5.12420 R15 6.37857 0.00094 0.08742 0.04939 0.13679 6.51536 R16 6.04385 0.00073 0.11109 0.04831 0.15828 6.20213 R17 2.02619 0.00102 0.00118 0.00052 0.00255 2.02875 R18 2.02697 0.00028 -0.00050 0.00201 0.00133 2.02830 R19 6.38441 0.00087 0.08728 0.04952 0.13677 6.52118 R20 6.37347 0.00026 0.14653 0.06957 0.21703 6.59050 R21 7.44183 0.00055 0.23722 0.07909 0.31539 7.75722 R22 6.21288 0.00048 0.14677 0.05959 0.20738 6.42026 R23 7.43910 0.00053 0.23736 0.07926 0.31571 7.75482 R24 6.05471 0.00074 0.11135 0.04852 0.15872 6.21343 R25 6.22014 0.00050 0.14612 0.05992 0.20711 6.42724 R26 2.05085 -0.00010 -0.00095 -0.00052 -0.00109 2.04975 R27 2.05342 -0.00067 -0.00101 -0.00058 -0.00163 2.05179 R28 2.85408 -0.00075 -0.00303 0.00050 -0.00150 2.85258 R29 2.03605 -0.00058 -0.00212 0.00141 -0.00071 2.03534 R30 2.47814 0.00412 0.00023 0.00870 0.00821 2.48635 R31 2.02625 0.00101 0.00117 0.00049 0.00252 2.02877 R32 2.02695 0.00026 -0.00059 0.00209 0.00132 2.02827 A1 1.88883 -0.00014 -0.00664 0.00057 -0.00594 1.88289 A2 1.93045 -0.00025 -0.00136 -0.00009 -0.00122 1.92923 A3 2.38251 0.00057 0.00891 -0.00094 0.00722 2.38973 A4 1.67159 0.00053 0.01360 0.00555 0.01915 1.69074 A5 1.92469 -0.00100 -0.01056 -0.00313 -0.01381 1.91088 A6 1.66734 0.00043 0.01103 0.00541 0.01696 1.68430 A7 1.55928 0.00080 -0.00749 -0.00245 -0.00948 1.54980 A8 2.46416 0.00052 0.00170 -0.00263 -0.00167 2.46249 A9 2.42399 0.00015 0.00864 -0.00039 0.00703 2.43102 A10 1.67015 0.00061 0.02281 0.00938 0.03248 1.70263 A11 0.82954 0.00001 0.00454 -0.00125 0.00342 0.83296 A12 0.92985 0.00003 0.00525 -0.00182 0.00372 0.93357 A13 0.92877 -0.00029 0.00246 -0.00277 -0.00025 0.92852 A14 2.02428 -0.00004 -0.00194 -0.00273 -0.00419 2.02009 A15 2.17521 -0.00027 0.00689 -0.00064 0.00705 2.18226 A16 1.35798 0.00018 -0.02365 -0.00775 -0.03188 1.32610 A17 1.57515 0.00019 -0.02323 -0.00662 -0.03058 1.54457 A18 2.08355 0.00030 -0.00429 0.00344 -0.00272 2.08083 A19 1.88795 -0.00014 -0.00429 -0.00534 -0.00886 1.87909 A20 1.50237 -0.00012 -0.00421 -0.00401 -0.00714 1.49524 A21 2.00787 -0.00017 0.01370 0.00155 0.01519 2.02305 A22 1.69870 -0.00016 0.02026 0.00520 0.02549 1.72420 A23 2.08945 -0.00024 0.02305 0.00528 0.02836 2.11781 A24 2.25923 -0.00041 0.01870 0.00320 0.02136 2.28058 A25 0.82780 0.00045 -0.00986 -0.00547 -0.01566 0.81214 A26 0.97569 0.00047 -0.01125 -0.00493 -0.01651 0.95918 A27 0.88630 0.00015 -0.00806 -0.00580 -0.01398 0.87233 A28 0.87013 0.00020 -0.00965 -0.00464 -0.01448 0.85565 A29 2.12544 0.00040 0.00105 -0.00082 0.00180 2.12725 A30 2.12470 -0.00044 -0.00002 0.00078 -0.00023 2.12447 A31 1.15376 -0.00049 -0.02093 -0.00636 -0.02722 1.12654 A32 1.62587 0.00010 -0.03525 -0.01052 -0.04564 1.58023 A33 2.03261 0.00004 0.00164 -0.00009 -0.00118 2.03143 A34 2.38106 0.00039 0.05045 0.00458 0.05492 2.43597 A35 1.88699 -0.00038 0.07040 0.01099 0.08051 1.96750 A36 1.76003 -0.00010 0.05687 0.00683 0.06489 1.82492 A37 1.16549 0.00013 0.00735 -0.00304 0.00521 1.17070 A38 1.63676 0.00022 -0.00697 -0.00756 -0.01451 1.62225 A39 0.55802 0.00074 -0.01900 -0.00538 -0.02380 0.53423 A40 0.63611 0.00049 -0.01236 -0.00386 -0.01595 0.62016 A41 0.47782 0.00015 -0.01868 -0.00573 -0.02362 0.45419 A42 0.82961 0.00000 0.00449 -0.00126 0.00336 0.83297 A43 0.92977 0.00002 0.00520 -0.00173 0.00376 0.93353 A44 2.38400 0.00053 0.00854 -0.00103 0.00680 2.39080 A45 1.66649 0.00045 0.01103 0.00551 0.01706 1.68355 A46 0.92884 -0.00030 0.00232 -0.00276 -0.00040 0.92844 A47 1.67286 0.00052 0.01323 0.00553 0.01879 1.69165 A48 1.55897 0.00081 -0.00768 -0.00234 -0.00954 1.54943 A49 2.42329 0.00013 0.00865 -0.00029 0.00715 2.43044 A50 2.46366 0.00052 0.00147 -0.00247 -0.00175 2.46191 A51 1.66992 0.00060 0.02287 0.00940 0.03254 1.70246 A52 1.88903 -0.00011 -0.00679 0.00065 -0.00599 1.88304 A53 1.93079 -0.00026 -0.00124 -0.00035 -0.00142 1.92937 A54 1.92397 -0.00099 -0.01014 -0.00307 -0.01330 1.91066 A55 0.82714 0.00042 -0.00997 -0.00552 -0.01582 0.81132 A56 0.97395 0.00046 -0.01104 -0.00510 -0.01648 0.95746 A57 1.89106 -0.00014 -0.00430 -0.00541 -0.00893 1.88213 A58 2.08702 -0.00024 0.02310 0.00523 0.02835 2.11537 A59 0.88546 0.00013 -0.00828 -0.00579 -0.01415 0.87131 A60 0.86793 0.00020 -0.00949 -0.00475 -0.01442 0.85351 A61 1.50572 -0.00012 -0.00409 -0.00405 -0.00707 1.49865 A62 2.25616 -0.00041 0.01848 0.00316 0.02111 2.27727 A63 1.35771 0.00017 -0.02376 -0.00779 -0.03202 1.32569 A64 2.01218 -0.00017 0.01367 0.00148 0.01508 2.02726 A65 1.57377 0.00020 -0.02305 -0.00677 -0.03056 1.54321 A66 1.70295 -0.00016 0.02028 0.00509 0.02541 1.72836 A67 2.02453 -0.00004 -0.00194 -0.00280 -0.00426 2.02027 A68 2.17468 -0.00025 0.00716 -0.00054 0.00743 2.18211 A69 2.08386 0.00028 -0.00459 0.00340 -0.00306 2.08080 A70 0.55835 0.00072 -0.01913 -0.00538 -0.02393 0.53442 A71 0.63592 0.00048 -0.01218 -0.00392 -0.01585 0.62007 A72 1.15593 -0.00052 -0.02098 -0.00631 -0.02722 1.12871 A73 2.38302 0.00038 0.05037 0.00448 0.05474 2.43776 A74 0.47836 0.00015 -0.01880 -0.00572 -0.02373 0.45463 A75 1.62855 0.00006 -0.03536 -0.01049 -0.04572 1.58282 A76 1.88851 -0.00036 0.07038 0.01090 0.08040 1.96891 A77 1.16129 0.00014 0.00785 -0.00323 0.00549 1.16678 A78 1.76231 -0.00011 0.05661 0.00679 0.06459 1.82690 A79 1.63310 0.00022 -0.00662 -0.00773 -0.01435 1.61875 A80 2.12511 0.00043 0.00134 -0.00092 0.00197 2.12708 A81 2.12604 -0.00054 -0.00115 0.00098 -0.00112 2.12492 A82 2.03161 0.00012 0.00249 -0.00020 -0.00046 2.03115 D1 -2.69574 0.00044 0.00256 -0.00417 -0.00139 -2.69713 D2 0.46419 0.00100 -0.01442 -0.00853 -0.02259 0.44160 D3 1.63071 0.00055 -0.00221 -0.00260 -0.00485 1.62585 D4 1.87213 0.00052 -0.00836 -0.00650 -0.01456 1.85757 D5 -0.60703 -0.00053 -0.01304 -0.00552 -0.01823 -0.62527 D6 2.55289 0.00002 -0.03002 -0.00989 -0.03943 2.51346 D7 -2.56377 -0.00043 -0.01781 -0.00396 -0.02170 -2.58547 D8 -2.32236 -0.00045 -0.02396 -0.00786 -0.03140 -2.35376 D9 1.38030 -0.00040 -0.03343 -0.01466 -0.04818 1.33213 D10 -1.74296 0.00016 -0.05041 -0.01902 -0.06937 -1.81233 D11 -0.57644 -0.00030 -0.03819 -0.01309 -0.05164 -0.62807 D12 -0.33502 -0.00032 -0.04434 -0.01699 -0.06134 -0.39636 D13 2.02223 -0.00012 0.00109 -0.00309 -0.00178 2.02046 D14 -1.10103 0.00044 -0.01588 -0.00745 -0.02298 -1.12400 D15 0.06549 -0.00001 -0.00367 -0.00152 -0.00524 0.06025 D16 0.30691 -0.00004 -0.00982 -0.00542 -0.01495 0.29197 D17 2.71533 0.00014 0.02075 0.00908 0.02959 2.74492 D18 3.08435 -0.00002 0.01784 0.00713 0.02497 3.10931 D19 -1.68562 0.00005 0.04220 0.01546 0.05760 -1.62802 D20 2.12749 0.00005 0.02772 0.01036 0.03876 2.16625 D21 0.39736 0.00044 -0.00044 0.00212 0.00135 0.39871 D22 0.76638 0.00028 -0.00334 0.00016 -0.00328 0.76311 D23 2.27960 0.00035 0.02102 0.00850 0.02936 2.30896 D24 -0.19047 0.00035 0.00654 0.00340 0.01052 -0.17996 D25 1.97096 0.00006 -0.02290 -0.00838 -0.03160 1.93937 D26 2.33998 -0.00009 -0.02580 -0.01034 -0.03622 2.30376 D27 -2.42998 -0.00003 -0.00144 -0.00200 -0.00359 -2.43357 D28 1.38313 -0.00003 -0.01592 -0.00710 -0.02243 1.36070 D29 3.02502 0.00020 -0.02023 -0.00804 -0.02860 2.99642 D30 -2.88915 0.00004 -0.02313 -0.01000 -0.03323 -2.92237 D31 -1.37593 0.00010 0.00122 -0.00167 -0.00059 -1.37652 D32 2.43718 0.00011 -0.01325 -0.00676 -0.01943 2.41775 D33 2.27613 0.00054 0.02710 0.01225 0.03937 2.31550 D34 3.11026 -0.00036 0.04554 0.00232 0.04785 -3.12508 D35 0.00137 -0.00043 -0.00241 0.00729 0.00525 0.00661 D36 0.82176 -0.00059 -0.00441 -0.00035 -0.00531 0.81645 D37 1.12741 -0.00011 -0.01625 -0.00347 -0.01913 1.10828 D38 -0.01242 0.00022 0.02782 -0.00212 0.02598 0.01356 D39 -3.12131 0.00015 -0.02014 0.00286 -0.01662 -3.13794 D40 -2.30092 -0.00001 -0.02214 -0.00478 -0.02718 -2.32810 D41 -1.99527 0.00047 -0.03398 -0.00791 -0.04100 -2.03627 D42 2.38172 0.00005 0.04630 0.00061 0.04732 2.42905 D43 -0.72717 -0.00002 -0.00165 0.00559 0.00473 -0.72245 D44 0.09322 -0.00018 -0.00365 -0.00205 -0.00583 0.08739 D45 0.39887 0.00031 -0.01549 -0.00517 -0.01965 0.37922 D46 1.92832 -0.00003 0.03357 -0.00175 0.03136 1.95969 D47 -1.18057 -0.00010 -0.01438 0.00323 -0.01123 -1.19180 D48 -0.36018 -0.00026 -0.01638 -0.00441 -0.02179 -0.38197 D49 -0.05453 0.00023 -0.02822 -0.00753 -0.03561 -0.09014 D50 -2.43468 -0.00001 -0.00143 -0.00184 -0.00340 -2.43808 D51 -1.38053 0.00012 0.00125 -0.00156 -0.00044 -1.38097 D52 -1.69181 0.00007 0.04272 0.01576 0.05840 -1.63341 D53 2.27595 0.00035 0.02090 0.00846 0.02920 2.30515 D54 1.38005 -0.00003 -0.01630 -0.00713 -0.02284 1.35721 D55 2.43420 0.00009 -0.01362 -0.00685 -0.01988 2.41432 D56 2.12292 0.00004 0.02785 0.01046 0.03896 2.16188 D57 -0.19251 0.00033 0.00604 0.00316 0.00976 -0.18274 D58 1.96942 0.00008 -0.02292 -0.00826 -0.03148 1.93794 D59 3.02358 0.00020 -0.02024 -0.00798 -0.02853 2.99505 D60 2.71229 0.00015 0.02123 0.00934 0.03032 2.74261 D61 0.39687 0.00044 -0.00059 0.00204 0.00112 0.39798 D62 2.33782 -0.00008 -0.02565 -0.01032 -0.03604 2.30178 D63 -2.89121 0.00005 -0.02297 -0.01003 -0.03309 -2.92430 D64 3.08069 0.00000 0.01850 0.00728 0.02576 3.10645 D65 0.76526 0.00028 -0.00332 -0.00002 -0.00344 0.76182 D66 0.59537 -0.00065 -0.02333 -0.00808 -0.03115 0.56422 D67 -2.67824 0.00051 0.00446 0.00277 0.00788 -2.67036 D68 -1.81873 0.00005 -0.01187 -0.00238 -0.01395 -1.83268 D69 -0.13879 0.00029 0.00770 0.00322 0.01096 -0.12784 D70 -2.09010 0.00018 0.02713 0.01086 0.03910 -2.05100 D71 1.62943 0.00047 0.01662 0.00906 0.02671 1.65614 D72 2.48894 0.00001 0.00028 0.00391 0.00488 2.49381 D73 -2.11431 0.00025 0.01985 0.00951 0.02978 -2.08452 D74 2.21757 0.00014 0.03928 0.01715 0.05793 2.27550 D75 -3.04472 0.00062 -0.00559 -0.00232 -0.00724 -3.05196 D76 -2.18521 0.00015 -0.02192 -0.00747 -0.02907 -2.21428 D77 -0.50527 0.00039 -0.00235 -0.00186 -0.00417 -0.50944 D78 -2.45658 0.00029 0.01708 0.00577 0.02398 -2.43260 D79 2.70105 0.00062 -0.01336 -0.00493 -0.01809 2.68297 D80 -2.72263 0.00015 -0.02969 -0.01008 -0.03992 -2.76254 D81 -1.04269 0.00039 -0.01012 -0.00448 -0.01501 -1.05770 D82 -2.99399 0.00028 0.00931 0.00316 0.01314 -2.98086 D83 -0.50633 0.00038 -0.00265 -0.00199 -0.00460 -0.51092 D84 -1.04454 0.00038 -0.01044 -0.00455 -0.01540 -1.05994 D85 -0.14010 0.00027 0.00735 0.00306 0.01045 -0.12965 D86 -2.11563 0.00024 0.01965 0.00948 0.02956 -2.08607 D87 -2.45615 0.00028 0.01733 0.00554 0.02401 -2.43215 D88 -2.99437 0.00028 0.00954 0.00298 0.01320 -2.98117 D89 -2.08993 0.00017 0.02734 0.01059 0.03905 -2.05088 D90 2.21773 0.00014 0.03964 0.01701 0.05816 2.27589 D91 -3.04455 0.00062 -0.00568 -0.00248 -0.00751 -3.05206 D92 2.70042 0.00062 -0.01347 -0.00504 -0.01832 2.68211 D93 -2.67832 0.00051 0.00432 0.00257 0.00753 -2.67079 D94 1.62934 0.00048 0.01662 0.00900 0.02664 1.65598 D95 -2.18614 0.00016 -0.02174 -0.00772 -0.02914 -2.21528 D96 -2.72435 0.00016 -0.02953 -0.01027 -0.03994 -2.76430 D97 -1.81992 0.00005 -0.01174 -0.00267 -0.01409 -1.83401 D98 2.48774 0.00002 0.00057 0.00376 0.00501 2.49276 D99 1.77054 0.00019 -0.02728 -0.01001 -0.03720 1.73333 D100 1.35091 -0.00013 0.02777 0.01132 0.03904 1.38995 D101 -0.57658 -0.00026 -0.03776 -0.01290 -0.05099 -0.62756 D102 -0.33455 -0.00029 -0.04410 -0.01669 -0.06078 -0.39532 D103 1.38484 -0.00038 -0.03309 -0.01457 -0.04770 1.33714 D104 -1.74023 0.00019 -0.04974 -0.01868 -0.06833 -1.80857 D105 0.06604 -0.00001 -0.00351 -0.00144 -0.00500 0.06104 D106 0.30807 -0.00004 -0.00985 -0.00524 -0.01479 0.29328 D107 2.02746 -0.00013 0.00116 -0.00312 -0.00172 2.02574 D108 -1.09761 0.00045 -0.01549 -0.00722 -0.02235 -1.11996 D109 1.63278 0.00051 -0.00227 -0.00276 -0.00509 1.62769 D110 1.87481 0.00048 -0.00861 -0.00655 -0.01488 1.85993 D111 -2.68899 0.00039 0.00240 -0.00443 -0.00181 -2.69079 D112 0.46912 0.00097 -0.01425 -0.00854 -0.02244 0.44668 D113 -2.56171 -0.00043 -0.01769 -0.00415 -0.02180 -2.58350 D114 -2.31968 -0.00046 -0.02403 -0.00795 -0.03159 -2.35126 D115 -0.60029 -0.00055 -0.01302 -0.00582 -0.01851 -0.61880 D116 2.55782 0.00003 -0.02967 -0.00993 -0.03914 2.51868 D117 0.09223 -0.00019 -0.00389 -0.00216 -0.00618 0.08605 D118 0.39753 0.00028 -0.01591 -0.00527 -0.02015 0.37737 D119 2.38400 0.00002 0.04591 0.00039 0.04669 2.43070 D120 -0.72493 -0.00006 -0.00275 0.00576 0.00375 -0.72118 D121 -0.36102 -0.00026 -0.01659 -0.00442 -0.02199 -0.38301 D122 -0.05572 0.00021 -0.02861 -0.00754 -0.03596 -0.09168 D123 1.93075 -0.00005 0.03321 -0.00188 0.03089 1.96164 D124 -1.17818 -0.00012 -0.01545 0.00349 -0.01206 -1.19024 D125 0.81997 -0.00059 -0.00464 -0.00047 -0.00564 0.81433 D126 1.12527 -0.00013 -0.01666 -0.00358 -0.01961 1.10566 D127 3.11174 -0.00038 0.04516 0.00208 0.04724 -3.12421 D128 0.00281 -0.00046 -0.00350 0.00745 0.00430 0.00710 D129 -2.30459 0.00000 -0.02204 -0.00465 -0.02692 -2.33151 D130 -1.99929 0.00047 -0.03406 -0.00776 -0.04089 -2.04018 D131 -0.01281 0.00021 0.02776 -0.00210 0.02595 0.01314 D132 -3.12175 0.00014 -0.02090 0.00327 -0.01699 -3.13874 Item Value Threshold Converged? Maximum Force 0.004116 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.222937 0.001800 NO RMS Displacement 0.029605 0.001200 NO Predicted change in Energy=-6.720722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739965 1.143391 0.249654 2 1 0 0.745649 1.092804 1.333204 3 1 0 1.200276 2.082303 -0.042682 4 6 0 1.522641 -0.005594 -0.338187 5 1 0 1.936979 0.163349 -1.317931 6 6 0 1.726146 -1.162467 0.254559 7 1 0 2.304827 -1.941122 -0.205189 8 1 0 1.329233 -1.374923 1.228909 9 6 0 -0.740456 1.144166 -0.249727 10 1 0 -0.747005 1.095010 -1.333276 11 1 0 -1.199772 2.083006 0.044347 12 6 0 -1.523720 -0.004917 0.337436 13 1 0 -1.942291 0.165225 1.315136 14 6 0 -1.724058 -1.162801 -0.254411 15 1 0 -2.303954 -1.941136 0.204382 16 1 0 -1.323722 -1.376674 -1.227035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084746 0.000000 3 H 1.085773 1.754667 0.000000 4 C 1.509405 2.145633 2.133204 0.000000 5 H 2.202418 3.051503 2.418962 1.077087 0.000000 6 C 2.507899 2.685348 3.300518 1.315719 2.067598 7 H 3.488538 3.741977 4.175451 2.091835 2.408797 8 H 2.765517 2.537937 3.685918 2.090038 3.036779 9 C 1.562378 2.171823 2.165505 2.539956 3.044949 10 H 2.172346 3.055837 2.536195 2.711609 2.841126 11 H 2.165089 2.535018 2.401626 3.452552 3.921746 12 C 2.539801 2.710458 3.452700 3.120382 3.839921 13 H 3.047386 2.843546 3.923594 3.842969 4.688473 14 C 3.412332 3.702395 4.373472 3.447782 4.036451 15 H 4.333797 4.447371 5.341230 4.322445 4.973108 16 H 3.576330 4.115269 4.442722 3.282026 3.607229 6 7 8 9 10 6 C 0.000000 7 H 1.073566 0.000000 8 H 1.073329 1.824555 0.000000 9 C 3.414525 4.335289 3.579914 0.000000 10 H 3.705928 4.450209 4.120210 1.084683 0.000000 11 H 4.374732 5.342106 4.444810 1.085759 1.754702 12 C 3.450857 4.324477 3.288006 1.509522 2.145788 13 H 4.042897 4.978564 3.616955 2.202619 3.050786 14 C 3.487543 4.103671 3.401150 2.507906 2.686316 15 H 4.104942 4.626943 3.817106 3.488528 3.742548 16 H 3.397455 3.811711 3.615223 2.765856 2.540297 11 12 13 14 15 11 H 0.000000 12 C 2.133136 0.000000 13 H 2.417463 1.077055 0.000000 14 C 3.301423 1.315718 2.067549 0.000000 15 H 4.175949 2.091748 2.408595 1.073581 0.000000 16 H 3.687975 2.090283 3.036892 1.073316 1.824397 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 -0.740038 1.149345 -0.246048 2 1 0 -0.751056 1.098846 -1.329562 3 1 0 -1.198047 2.088661 0.048598 4 6 0 -1.520900 0.001040 0.345521 5 1 0 -1.930296 0.170291 1.327287 6 6 0 -1.728367 -1.155598 -0.246309 7 1 0 -2.305519 -1.933753 0.216201 8 1 0 -1.336410 -1.368347 -1.222599 9 6 0 0.742802 1.148710 0.246103 10 1 0 0.754593 1.099465 1.329604 11 1 0 1.201548 2.087147 -0.050141 12 6 0 1.522127 -0.001053 -0.344959 13 1 0 1.936080 0.168777 -1.324677 14 6 0 1.724277 -1.159167 0.245820 15 1 0 2.301206 -1.938004 -0.215853 16 1 0 1.328494 -1.372744 1.220370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9339183 2.7751640 2.0007973 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2670763392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689362486 A.U. after 11 cycles Convg = 0.2146D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002600788 -0.001297052 -0.000033687 2 1 0.000220985 -0.000252897 -0.000553262 3 1 0.000228497 -0.000465310 0.000775765 4 6 0.003647340 0.001506588 -0.000024076 5 1 -0.001232779 0.000252259 -0.000255020 6 6 0.001426875 0.000804678 0.001334593 7 1 -0.001176490 -0.000455833 -0.000742160 8 1 0.000452565 -0.000097112 0.000441763 9 6 0.002617812 -0.001279313 0.000183266 10 1 -0.000171560 -0.000260643 0.000523460 11 1 -0.000256728 -0.000459272 -0.000829518 12 6 -0.003713849 0.001539917 -0.000124625 13 1 0.001275394 0.000238235 0.000289461 14 6 -0.001481437 0.000745191 -0.001308266 15 1 0.001193010 -0.000460699 0.000761233 16 1 -0.000428848 -0.000058734 -0.000438925 ------------------------------------------------------------------- Cartesian Forces: Max 0.003713849 RMS 0.001197553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000627753 RMS 0.000202904 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 13 14 DE= -9.07D-04 DEPred=-6.72D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 7.69D-01 DXNew= 5.0454D+00 2.3058D+00 Trust test= 1.35D+00 RLast= 7.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00113 0.00991 0.01568 0.01675 0.01982 Eigenvalues --- 0.02578 0.02789 0.02870 0.03026 0.03351 Eigenvalues --- 0.03367 0.03911 0.04167 0.04216 0.04344 Eigenvalues --- 0.04557 0.05121 0.05171 0.06049 0.06362 Eigenvalues --- 0.07124 0.07817 0.08147 0.08487 0.09188 Eigenvalues --- 0.10466 0.10852 0.11354 0.21134 0.21748 Eigenvalues --- 0.23600 0.24527 0.26054 0.26709 0.28444 Eigenvalues --- 0.29377 0.30534 0.31682 0.34258 0.36461 Eigenvalues --- 0.36483 0.42436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.49059262D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19352 -0.08335 0.06618 -0.15697 -0.01938 Iteration 1 RMS(Cart)= 0.01292940 RMS(Int)= 0.00024925 Iteration 2 RMS(Cart)= 0.00007749 RMS(Int)= 0.00023592 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04987 -0.00034 -0.00030 -0.00038 -0.00052 2.04935 R2 2.05181 -0.00032 -0.00035 -0.00001 -0.00033 2.05148 R3 2.85236 -0.00043 -0.00051 0.00413 0.00406 2.85643 R4 2.95247 -0.00021 -0.01183 -0.00375 -0.01572 2.93675 R5 4.10514 -0.00023 -0.00787 0.00090 -0.00719 4.09795 R6 4.09142 -0.00014 -0.00925 -0.00050 -0.00961 4.08181 R7 4.79953 -0.00023 -0.00587 0.00487 -0.00096 4.79857 R8 4.10415 -0.00023 -0.00777 0.00137 -0.00663 4.09752 R9 5.12202 -0.00015 -0.01145 0.00216 -0.00919 5.11284 R10 4.09221 -0.00016 -0.00917 -0.00072 -0.00978 4.08243 R11 2.03540 -0.00020 -0.00036 -0.00021 -0.00058 2.03482 R12 2.48635 -0.00007 0.00130 -0.00206 -0.00107 2.48528 R13 4.79982 -0.00021 -0.00590 0.00456 -0.00129 4.79854 R14 5.12420 -0.00018 -0.01167 0.00108 -0.01050 5.11370 R15 6.51536 0.00036 0.03874 0.03375 0.07247 6.58783 R16 6.20213 0.00031 0.04589 0.03409 0.07956 6.28169 R17 2.02875 0.00009 0.00057 -0.00076 0.00007 2.02882 R18 2.02830 0.00011 0.00016 0.00033 0.00033 2.02863 R19 6.52118 0.00034 0.03873 0.03383 0.07253 6.59371 R20 6.59050 0.00033 0.06225 0.04449 0.10706 6.69756 R21 7.75722 -0.00012 0.09282 0.03790 0.13042 7.88764 R22 6.42026 0.00033 0.06019 0.03959 0.10021 6.52047 R23 7.75482 -0.00011 0.09290 0.03810 0.13071 7.88553 R24 6.21343 0.00032 0.04599 0.03452 0.08008 6.29351 R25 6.42724 0.00034 0.06007 0.04012 0.10062 6.52786 R26 2.04975 -0.00032 -0.00025 -0.00035 -0.00045 2.04930 R27 2.05179 -0.00034 -0.00035 -0.00001 -0.00035 2.05144 R28 2.85258 -0.00041 -0.00054 0.00414 0.00407 2.85665 R29 2.03534 -0.00020 -0.00035 -0.00019 -0.00054 2.03480 R30 2.48635 -0.00006 0.00138 -0.00210 -0.00102 2.48533 R31 2.02877 0.00009 0.00057 -0.00076 0.00007 2.02884 R32 2.02827 0.00011 0.00014 0.00033 0.00031 2.02859 A1 1.88289 -0.00004 -0.00174 -0.00099 -0.00274 1.88015 A2 1.92923 -0.00004 -0.00035 -0.00225 -0.00254 1.92669 A3 2.38973 0.00006 0.00222 0.00212 0.00400 2.39373 A4 1.69074 0.00017 0.00535 0.00684 0.01219 1.70293 A5 1.91088 -0.00045 -0.00372 -0.00479 -0.00863 1.90226 A6 1.68430 0.00021 0.00457 0.00545 0.01023 1.69453 A7 1.54980 0.00031 -0.00307 -0.00030 -0.00312 1.54668 A8 2.46249 0.00005 -0.00049 -0.00008 -0.00086 2.46163 A9 2.43102 0.00007 0.00230 0.00110 0.00281 2.43383 A10 1.70263 0.00044 0.00913 0.00855 0.01781 1.72044 A11 0.83296 -0.00011 0.00114 -0.00046 0.00074 0.83370 A12 0.93357 -0.00012 0.00120 -0.00071 0.00065 0.93422 A13 0.92852 -0.00027 0.00016 -0.00142 -0.00124 0.92728 A14 2.02009 -0.00002 -0.00110 -0.00241 -0.00338 2.01671 A15 2.18226 -0.00030 0.00231 -0.00125 0.00142 2.18368 A16 1.32610 -0.00030 -0.00918 -0.00869 -0.01802 1.30808 A17 1.54457 -0.00026 -0.00889 -0.00851 -0.01764 1.52693 A18 2.08083 0.00032 -0.00110 0.00368 0.00195 2.08279 A19 1.87909 -0.00017 -0.00231 -0.00673 -0.00874 1.87035 A20 1.49524 -0.00011 -0.00191 -0.00570 -0.00719 1.48805 A21 2.02305 -0.00015 0.00471 -0.00227 0.00231 2.02536 A22 1.72420 -0.00012 0.00762 0.00040 0.00793 1.73212 A23 2.11781 -0.00022 0.00852 0.00254 0.01108 2.12889 A24 2.28058 -0.00025 0.00659 0.00025 0.00660 2.28718 A25 0.81214 -0.00021 -0.00448 -0.00473 -0.00930 0.80284 A26 0.95918 -0.00018 -0.00484 -0.00504 -0.00995 0.94924 A27 0.87233 -0.00026 -0.00389 -0.00506 -0.00898 0.86335 A28 0.85565 -0.00023 -0.00418 -0.00511 -0.00933 0.84631 A29 2.12725 -0.00011 0.00040 -0.00151 -0.00051 2.12673 A30 2.12447 0.00014 -0.00004 0.00082 0.00054 2.12501 A31 1.12654 0.00010 -0.00797 -0.00201 -0.01000 1.11654 A32 1.58023 0.00008 -0.01351 -0.00396 -0.01743 1.56280 A33 2.03143 -0.00003 0.00002 0.00076 -0.00007 2.03136 A34 2.43597 -0.00035 0.01698 -0.00611 0.01084 2.44681 A35 1.96750 -0.00033 0.02470 -0.00082 0.02352 1.99102 A36 1.82492 -0.00033 0.01986 -0.00304 0.01722 1.84214 A37 1.17070 -0.00005 0.00189 -0.00191 0.00030 1.17101 A38 1.62225 0.00000 -0.00387 -0.00395 -0.00776 1.61449 A39 0.53423 0.00000 -0.00722 -0.00360 -0.01055 0.52367 A40 0.62016 -0.00001 -0.00483 -0.00372 -0.00839 0.61177 A41 0.45419 0.00004 -0.00708 -0.00239 -0.00914 0.44505 A42 0.83297 -0.00011 0.00112 -0.00047 0.00070 0.83367 A43 0.93353 -0.00012 0.00120 -0.00071 0.00065 0.93418 A44 2.39080 0.00004 0.00209 0.00163 0.00340 2.39420 A45 1.68355 0.00022 0.00458 0.00572 0.01052 1.69407 A46 0.92844 -0.00027 0.00012 -0.00138 -0.00124 0.92720 A47 1.69165 0.00017 0.00523 0.00643 0.01168 1.70333 A48 1.54943 0.00032 -0.00311 -0.00019 -0.00304 1.54639 A49 2.43044 0.00006 0.00232 0.00137 0.00310 2.43354 A50 2.46191 0.00007 -0.00053 0.00013 -0.00070 2.46121 A51 1.70246 0.00043 0.00915 0.00866 0.01793 1.72039 A52 1.88304 -0.00002 -0.00177 -0.00103 -0.00279 1.88025 A53 1.92937 -0.00006 -0.00036 -0.00225 -0.00257 1.92679 A54 1.91066 -0.00045 -0.00358 -0.00474 -0.00844 1.90223 A55 0.81132 -0.00022 -0.00452 -0.00478 -0.00939 0.80193 A56 0.95746 -0.00018 -0.00481 -0.00520 -0.01008 0.94738 A57 1.88213 -0.00018 -0.00232 -0.00687 -0.00890 1.87323 A58 2.11537 -0.00022 0.00852 0.00254 0.01106 2.12643 A59 0.87131 -0.00026 -0.00395 -0.00516 -0.00912 0.86219 A60 0.85351 -0.00023 -0.00416 -0.00531 -0.00951 0.84401 A61 1.49865 -0.00011 -0.00188 -0.00577 -0.00722 1.49143 A62 2.27727 -0.00025 0.00651 0.00012 0.00639 2.28366 A63 1.32569 -0.00030 -0.00921 -0.00881 -0.01817 1.30752 A64 2.02726 -0.00016 0.00469 -0.00247 0.00208 2.02935 A65 1.54321 -0.00026 -0.00886 -0.00873 -0.01783 1.52537 A66 1.72836 -0.00013 0.00761 0.00016 0.00767 1.73603 A67 2.02027 -0.00003 -0.00111 -0.00245 -0.00343 2.01684 A68 2.18211 -0.00029 0.00241 -0.00113 0.00164 2.18375 A69 2.08080 0.00032 -0.00120 0.00360 0.00179 2.08258 A70 0.53442 -0.00001 -0.00726 -0.00361 -0.01060 0.52381 A71 0.62007 -0.00001 -0.00479 -0.00375 -0.00839 0.61169 A72 1.12871 0.00009 -0.00797 -0.00198 -0.00997 1.11874 A73 2.43776 -0.00036 0.01693 -0.00625 0.01065 2.44841 A74 0.45463 0.00004 -0.00711 -0.00239 -0.00917 0.44546 A75 1.58282 0.00008 -0.01353 -0.00395 -0.01745 1.56538 A76 1.96891 -0.00033 0.02467 -0.00094 0.02337 1.99227 A77 1.16678 -0.00005 0.00199 -0.00218 0.00014 1.16692 A78 1.82690 -0.00034 0.01977 -0.00315 0.01702 1.84392 A79 1.61875 -0.00001 -0.00379 -0.00420 -0.00795 1.61080 A80 2.12708 -0.00011 0.00046 -0.00154 -0.00049 2.12658 A81 2.12492 0.00012 -0.00031 0.00090 0.00035 2.12527 A82 2.03115 -0.00001 0.00024 0.00072 0.00010 2.03125 D1 -2.69713 -0.00005 -0.00016 -0.00559 -0.00568 -2.70281 D2 0.44160 0.00033 -0.00674 -0.00037 -0.00695 0.43464 D3 1.62585 0.00025 -0.00147 0.00040 -0.00109 1.62476 D4 1.85757 0.00022 -0.00421 -0.00179 -0.00586 1.85170 D5 -0.62527 -0.00040 -0.00487 -0.01115 -0.01584 -0.64110 D6 2.51346 -0.00002 -0.01145 -0.00592 -0.01711 2.49635 D7 -2.58547 -0.00010 -0.00618 -0.00516 -0.01125 -2.59672 D8 -2.35376 -0.00013 -0.00893 -0.00735 -0.01602 -2.36978 D9 1.33213 -0.00044 -0.01350 -0.01744 -0.03096 1.30117 D10 -1.81233 -0.00006 -0.02007 -0.01221 -0.03224 -1.84457 D11 -0.62807 -0.00014 -0.01481 -0.01145 -0.02637 -0.65445 D12 -0.39636 -0.00017 -0.01755 -0.01364 -0.03115 -0.42751 D13 2.02046 -0.00031 -0.00021 -0.00728 -0.00740 2.01306 D14 -1.12400 0.00007 -0.00678 -0.00205 -0.00868 -1.13268 D15 0.06025 -0.00001 -0.00152 -0.00129 -0.00281 0.05744 D16 0.29197 -0.00004 -0.00426 -0.00348 -0.00759 0.28438 D17 2.74492 0.00007 0.00840 0.00583 0.01416 2.75908 D18 3.10931 0.00011 0.00711 0.00521 0.01236 3.12167 D19 -1.62802 0.00001 0.01661 0.00854 0.02516 -1.60285 D20 2.16625 0.00000 0.01109 0.00858 0.02000 2.18625 D21 0.39871 0.00013 0.00021 0.00016 0.00026 0.39898 D22 0.76311 0.00016 -0.00108 -0.00046 -0.00153 0.76157 D23 2.30896 0.00006 0.00842 0.00287 0.01127 2.32023 D24 -0.17996 0.00005 0.00290 0.00291 0.00611 -0.17385 D25 1.93937 -0.00007 -0.00910 -0.00750 -0.01673 1.92264 D26 2.30376 -0.00003 -0.01039 -0.00812 -0.01853 2.28523 D27 -2.43357 -0.00014 -0.00089 -0.00479 -0.00573 -2.43929 D28 1.36070 -0.00014 -0.00641 -0.00475 -0.01089 1.34981 D29 2.99642 -0.00004 -0.00819 -0.00718 -0.01551 2.98091 D30 -2.92237 -0.00001 -0.00948 -0.00780 -0.01731 -2.93968 D31 -1.37652 -0.00011 0.00002 -0.00447 -0.00451 -1.38102 D32 2.41775 -0.00012 -0.00550 -0.00443 -0.00967 2.40809 D33 2.31550 0.00030 0.01111 0.01068 0.02184 2.33734 D34 -3.12508 -0.00062 0.01522 -0.01151 0.00370 -3.12138 D35 0.00661 -0.00019 0.00105 -0.00192 -0.00071 0.00591 D36 0.81645 -0.00026 -0.00133 -0.00358 -0.00514 0.81132 D37 1.10828 -0.00024 -0.00563 -0.00721 -0.01262 1.09566 D38 0.01356 -0.00023 0.00841 -0.00613 0.00237 0.01593 D39 -3.13794 0.00020 -0.00575 0.00346 -0.00203 -3.13997 D40 -2.32810 0.00014 -0.00813 0.00180 -0.00646 -2.33456 D41 -2.03627 0.00015 -0.01244 -0.00183 -0.01395 -2.05022 D42 2.42905 -0.00041 0.01492 -0.00950 0.00557 2.43461 D43 -0.72245 0.00002 0.00075 0.00009 0.00116 -0.72128 D44 0.08739 -0.00004 -0.00163 -0.00157 -0.00326 0.08412 D45 0.37922 -0.00003 -0.00593 -0.00520 -0.01075 0.36847 D46 1.95969 -0.00027 0.01024 -0.01092 -0.00083 1.95886 D47 -1.19180 0.00016 -0.00393 -0.00132 -0.00524 -1.19704 D48 -0.38197 0.00010 -0.00631 -0.00299 -0.00967 -0.39163 D49 -0.09014 0.00011 -0.01061 -0.00662 -0.01716 -0.10729 D50 -2.43808 -0.00012 -0.00086 -0.00447 -0.00538 -2.44346 D51 -1.38097 -0.00010 0.00005 -0.00420 -0.00421 -1.38518 D52 -1.63341 0.00001 0.01680 0.00915 0.02596 -1.60745 D53 2.30515 0.00006 0.00838 0.00289 0.01125 2.31639 D54 1.35721 -0.00015 -0.00654 -0.00478 -0.01105 1.34616 D55 2.41432 -0.00012 -0.00563 -0.00451 -0.00988 2.40444 D56 2.16188 -0.00001 0.01112 0.00884 0.02029 2.18217 D57 -0.18274 0.00004 0.00270 0.00259 0.00557 -0.17717 D58 1.93794 -0.00007 -0.00909 -0.00733 -0.01654 1.92140 D59 2.99505 -0.00004 -0.00818 -0.00705 -0.01537 2.97968 D60 2.74261 0.00007 0.00857 0.00629 0.01480 2.75741 D61 0.39798 0.00012 0.00015 0.00004 0.00008 0.39807 D62 2.30178 -0.00003 -0.01035 -0.00806 -0.01842 2.28336 D63 -2.92430 -0.00001 -0.00944 -0.00778 -0.01725 -2.94155 D64 3.10645 0.00011 0.00731 0.00557 0.01292 3.11936 D65 0.76182 0.00016 -0.00111 -0.00069 -0.00180 0.76003 D66 0.56422 -0.00024 -0.00886 -0.00831 -0.01709 0.54713 D67 -2.67036 0.00007 0.00207 -0.00152 0.00077 -2.66958 D68 -1.83268 0.00016 -0.00424 -0.00118 -0.00529 -1.83797 D69 -0.12784 0.00004 0.00312 0.00254 0.00569 -0.12215 D70 -2.05100 0.00008 0.01121 0.00661 0.01821 -2.03279 D71 1.65614 0.00021 0.00731 0.00468 0.01232 1.66846 D72 2.49381 0.00030 0.00099 0.00502 0.00626 2.50008 D73 -2.08452 0.00017 0.00836 0.00874 0.01724 -2.06729 D74 2.27550 0.00021 0.01645 0.01281 0.02976 2.30526 D75 -3.05196 0.00000 -0.00225 -0.00527 -0.00731 -3.05927 D76 -2.21428 0.00009 -0.00857 -0.00493 -0.01337 -2.22765 D77 -0.50944 -0.00004 -0.00121 -0.00122 -0.00239 -0.51183 D78 -2.43260 0.00001 0.00688 0.00285 0.01013 -2.42247 D79 2.68297 -0.00006 -0.00535 -0.00752 -0.01286 2.67011 D80 -2.76254 0.00003 -0.01167 -0.00718 -0.01892 -2.78146 D81 -1.05770 -0.00009 -0.00430 -0.00347 -0.00795 -1.06564 D82 -2.98086 -0.00005 0.00379 0.00061 0.00458 -2.97628 D83 -0.51092 -0.00004 -0.00132 -0.00139 -0.00269 -0.51361 D84 -1.05994 -0.00009 -0.00442 -0.00357 -0.00816 -1.06811 D85 -0.12965 0.00003 0.00299 0.00232 0.00533 -0.12432 D86 -2.08607 0.00017 0.00829 0.00865 0.01708 -2.06899 D87 -2.43215 0.00000 0.00691 0.00263 0.00994 -2.42221 D88 -2.98117 -0.00005 0.00382 0.00045 0.00446 -2.97671 D89 -2.05088 0.00007 0.01122 0.00634 0.01796 -2.03292 D90 2.27589 0.00022 0.01653 0.01267 0.02971 2.30560 D91 -3.05206 0.00000 -0.00232 -0.00549 -0.00760 -3.05966 D92 2.68211 -0.00005 -0.00541 -0.00766 -0.01308 2.66903 D93 -2.67079 0.00006 0.00199 -0.00178 0.00042 -2.67037 D94 1.65598 0.00021 0.00730 0.00455 0.01217 1.66815 D95 -2.21528 0.00009 -0.00857 -0.00519 -0.01363 -2.22891 D96 -2.76430 0.00004 -0.01167 -0.00737 -0.01911 -2.78341 D97 -1.83401 0.00016 -0.00426 -0.00148 -0.00561 -1.83962 D98 2.49276 0.00030 0.00105 0.00485 0.00614 2.49890 D99 1.73333 0.00006 -0.01083 -0.00535 -0.01617 1.71717 D100 1.38995 -0.00004 0.01125 0.00597 0.01720 1.40715 D101 -0.62756 -0.00012 -0.01464 -0.01128 -0.02604 -0.65360 D102 -0.39532 -0.00015 -0.01742 -0.01336 -0.03073 -0.42605 D103 1.33714 -0.00042 -0.01337 -0.01754 -0.03093 1.30621 D104 -1.80857 -0.00003 -0.01980 -0.01183 -0.03157 -1.84014 D105 0.06104 0.00000 -0.00145 -0.00118 -0.00264 0.05839 D106 0.29328 -0.00004 -0.00423 -0.00326 -0.00734 0.28594 D107 2.02574 -0.00031 -0.00019 -0.00744 -0.00753 2.01821 D108 -1.11996 0.00008 -0.00662 -0.00173 -0.00818 -1.12814 D109 1.62769 0.00022 -0.00152 0.00009 -0.00146 1.62623 D110 1.85993 0.00019 -0.00430 -0.00199 -0.00615 1.85378 D111 -2.69079 -0.00008 -0.00025 -0.00617 -0.00635 -2.69714 D112 0.44668 0.00031 -0.00668 -0.00045 -0.00700 0.43969 D113 -2.58350 -0.00011 -0.00618 -0.00549 -0.01159 -2.59509 D114 -2.35126 -0.00014 -0.00896 -0.00757 -0.01628 -2.36754 D115 -0.61880 -0.00042 -0.00491 -0.01175 -0.01648 -0.63528 D116 2.51868 -0.00003 -0.01134 -0.00604 -0.01712 2.50155 D117 0.08605 -0.00005 -0.00172 -0.00172 -0.00351 0.08254 D118 0.37737 -0.00004 -0.00607 -0.00534 -0.01103 0.36634 D119 2.43070 -0.00043 0.01475 -0.00981 0.00509 2.43578 D120 -0.72118 0.00001 0.00045 0.00029 0.00105 -0.72013 D121 -0.38301 0.00010 -0.00637 -0.00304 -0.00977 -0.39278 D122 -0.09168 0.00011 -0.01072 -0.00666 -0.01729 -0.10898 D123 1.96164 -0.00028 0.01010 -0.01113 -0.00117 1.96047 D124 -1.19024 0.00015 -0.00420 -0.00103 -0.00521 -1.19545 D125 0.81433 -0.00025 -0.00141 -0.00382 -0.00545 0.80888 D126 1.10566 -0.00024 -0.00577 -0.00744 -0.01297 1.09269 D127 -3.12421 -0.00063 0.01506 -0.01191 0.00315 -3.12105 D128 0.00710 -0.00020 0.00075 -0.00180 -0.00089 0.00621 D129 -2.33151 0.00015 -0.00807 0.00206 -0.00613 -2.33763 D130 -2.04018 0.00016 -0.01242 -0.00156 -0.01365 -2.05383 D131 0.01314 -0.00023 0.00840 -0.00603 0.00247 0.01561 D132 -3.13874 0.00020 -0.00590 0.00408 -0.00157 -3.14031 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.082394 0.001800 NO RMS Displacement 0.012946 0.001200 NO Predicted change in Energy=-1.642679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733704 1.134723 0.255171 2 1 0 0.735514 1.074467 1.337964 3 1 0 1.196968 2.075913 -0.024243 4 6 0 1.534299 -0.002490 -0.336938 5 1 0 1.945896 0.179349 -1.315192 6 6 0 1.755279 -1.158268 0.250409 7 1 0 2.348428 -1.924494 -0.211866 8 1 0 1.362541 -1.381319 1.224274 9 6 0 -0.734205 1.135538 -0.255076 10 1 0 -0.736420 1.076681 -1.337918 11 1 0 -1.196467 2.076759 0.025799 12 6 0 -1.535619 -0.001784 0.336019 13 1 0 -1.951303 0.181121 1.312331 14 6 0 -1.753367 -1.158717 -0.250314 15 1 0 -2.347525 -1.924682 0.211127 16 1 0 -1.356988 -1.383178 -1.222356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084470 0.000000 3 H 1.085599 1.752553 0.000000 4 C 1.511555 2.145504 2.128692 0.000000 5 H 2.201860 3.050491 2.413379 1.076781 0.000000 6 C 2.510268 2.684735 3.293490 1.315155 2.068009 7 H 3.490597 3.741287 4.167052 2.091064 2.409464 8 H 2.768585 2.537119 3.679492 2.089989 3.037248 9 C 1.554062 2.168312 2.160328 2.539276 3.036624 10 H 2.168540 3.054004 2.542085 2.706056 2.828523 11 H 2.160001 2.541440 2.393959 3.451368 3.908051 12 C 2.539293 2.705597 3.451615 3.142812 3.857492 13 H 3.039113 2.831557 3.910024 3.860470 4.700217 14 C 3.420658 3.701928 4.383882 3.486132 4.075405 15 H 4.342335 4.446323 5.350102 4.366207 5.018970 16 H 3.590808 4.119930 4.463572 3.324125 3.655017 6 7 8 9 10 6 C 0.000000 7 H 1.073604 0.000000 8 H 1.073502 1.824694 0.000000 9 C 3.422659 4.343764 3.594355 0.000000 10 H 3.704908 4.448745 4.124588 1.084443 0.000000 11 H 4.385049 5.350962 4.465777 1.085575 1.752576 12 C 3.489239 4.368387 3.330382 1.511674 2.145663 13 H 4.081714 5.024388 3.664770 2.202046 3.049884 14 C 3.544195 4.172842 3.454395 2.510442 2.685902 15 H 4.173959 4.714965 3.884109 3.490716 3.742109 16 H 3.450482 3.878688 3.658120 2.769011 2.539560 11 12 13 14 15 11 H 0.000000 12 C 2.128755 0.000000 13 H 2.412133 1.076770 0.000000 14 C 3.294644 1.315179 2.067899 0.000000 15 H 4.167830 2.091011 2.409159 1.073618 0.000000 16 H 3.681687 2.090141 3.037249 1.073482 1.824627 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 -0.734083 1.140891 -0.251321 2 1 0 -0.741589 1.080751 -1.334096 3 1 0 -1.195127 2.082423 0.030602 4 6 0 -1.532493 0.004258 0.344839 5 1 0 -1.938835 0.186323 1.325245 6 6 0 -1.757461 -1.151280 -0.241466 7 1 0 -2.348807 -1.917079 0.223819 8 1 0 -1.369988 -1.374542 -1.217388 9 6 0 0.736467 1.140473 0.251262 10 1 0 0.744283 1.081499 1.334072 11 1 0 1.198015 2.081352 -0.031923 12 6 0 1.533873 0.002570 -0.344120 13 1 0 1.944607 0.185245 -1.322569 14 6 0 1.753747 -1.154600 0.240951 15 1 0 2.344875 -1.920992 -0.223661 16 1 0 1.362263 -1.378846 1.215024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9793876 2.7201869 1.9790435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9116496659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689592570 A.U. after 10 cycles Convg = 0.6859D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604173 -0.001803885 0.000468533 2 1 -0.000116851 -0.000283341 -0.000269436 3 1 -0.000050434 0.000076356 0.000767675 4 6 0.002003571 0.002290129 0.000085411 5 1 -0.001054562 0.000030935 -0.000473134 6 6 0.001612475 0.000300004 0.001718708 7 1 -0.001276350 -0.000542899 -0.000734476 8 1 0.000309613 -0.000084447 0.000318901 9 6 -0.001584851 -0.001790421 -0.000388610 10 1 0.000137939 -0.000287703 0.000255544 11 1 0.000014316 0.000075297 -0.000803238 12 6 -0.002051395 0.002292471 -0.000151414 13 1 0.001084686 0.000032602 0.000489850 14 6 -0.001615168 0.000302040 -0.001698516 15 1 0.001284393 -0.000540684 0.000741569 16 1 -0.000301555 -0.000066454 -0.000327367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292471 RMS 0.001036786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000833045 RMS 0.000196646 Search for a local minimum. Step number 15 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 14 15 DE= -2.30D-04 DEPred=-1.64D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D+00 1.0472D+00 Trust test= 1.40D+00 RLast= 3.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00077 0.00906 0.01561 0.01614 0.01962 Eigenvalues --- 0.02180 0.02571 0.02770 0.02989 0.03233 Eigenvalues --- 0.03327 0.03882 0.04045 0.04178 0.04397 Eigenvalues --- 0.05104 0.05142 0.05612 0.06160 0.06373 Eigenvalues --- 0.07186 0.07885 0.08148 0.08574 0.09193 Eigenvalues --- 0.10622 0.10848 0.11199 0.21120 0.21552 Eigenvalues --- 0.23492 0.24430 0.25655 0.26538 0.28382 Eigenvalues --- 0.29378 0.30635 0.31796 0.34293 0.36483 Eigenvalues --- 0.36522 0.42539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.24013961D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24680 -0.89529 -0.74389 -0.32248 0.71487 Iteration 1 RMS(Cart)= 0.01887896 RMS(Int)= 0.00038347 Iteration 2 RMS(Cart)= 0.00016560 RMS(Int)= 0.00032524 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04935 -0.00026 -0.00010 -0.00129 -0.00131 2.04804 R2 2.05148 -0.00030 -0.00024 -0.00096 -0.00087 2.05062 R3 2.85643 -0.00083 0.00795 -0.00567 0.00220 2.85862 R4 2.93675 0.00061 -0.00495 0.00517 0.00002 2.93677 R5 4.09795 0.00017 0.00319 -0.00149 0.00169 4.09964 R6 4.08181 0.00031 -0.00155 0.00508 0.00344 4.08525 R7 4.79857 -0.00003 0.01096 0.00064 0.01114 4.80971 R8 4.09752 0.00016 0.00419 -0.00163 0.00256 4.10008 R9 5.11284 -0.00020 0.00054 -0.01396 -0.01350 5.09934 R10 4.08243 0.00028 -0.00199 0.00486 0.00275 4.08518 R11 2.03482 0.00003 0.00030 -0.00078 -0.00047 2.03435 R12 2.48528 0.00041 0.00155 0.00086 0.00260 2.48788 R13 4.79854 -0.00001 0.01061 0.00057 0.01073 4.80926 R14 5.11370 -0.00021 -0.00154 -0.01401 -0.01565 5.09805 R15 6.58783 0.00029 0.08835 0.02793 0.11603 6.70386 R16 6.28169 0.00026 0.09907 0.02699 0.12637 6.40806 R17 2.02882 0.00016 -0.00003 0.00066 -0.00013 2.02868 R18 2.02863 -0.00002 0.00098 -0.00027 0.00055 2.02918 R19 6.59371 0.00030 0.08850 0.02809 0.11635 6.71006 R20 6.69756 0.00027 0.11805 0.04448 0.16213 6.85969 R21 7.88764 -0.00022 0.13212 0.04250 0.17539 8.06303 R22 6.52047 0.00030 0.11483 0.03990 0.15457 6.67504 R23 7.88553 -0.00022 0.13260 0.04251 0.17587 8.06140 R24 6.29351 0.00027 0.09956 0.02766 0.12755 6.42106 R25 6.52786 0.00030 0.11556 0.04000 0.15538 6.68324 R26 2.04930 -0.00026 -0.00003 -0.00124 -0.00118 2.04812 R27 2.05144 -0.00033 -0.00029 -0.00093 -0.00090 2.05054 R28 2.85665 -0.00082 0.00796 -0.00570 0.00223 2.85888 R29 2.03480 0.00003 0.00034 -0.00079 -0.00045 2.03435 R30 2.48533 0.00040 0.00153 0.00088 0.00261 2.48794 R31 2.02884 0.00015 -0.00002 0.00064 -0.00015 2.02870 R32 2.02859 -0.00001 0.00100 -0.00027 0.00058 2.02917 A1 1.88015 0.00001 -0.00081 -0.00173 -0.00278 1.87737 A2 1.92669 0.00015 -0.00298 0.00293 0.00003 1.92672 A3 2.39373 -0.00020 0.00283 -0.00404 -0.00146 2.39227 A4 1.70293 -0.00003 0.01480 0.00342 0.01838 1.72131 A5 1.90226 -0.00013 -0.00939 0.00117 -0.00803 1.89422 A6 1.69453 0.00006 0.01125 0.00665 0.01795 1.71248 A7 1.54668 0.00003 -0.00417 -0.00476 -0.00899 1.53769 A8 2.46163 -0.00026 -0.00404 -0.00357 -0.00780 2.45383 A9 2.43383 -0.00006 0.00094 -0.00276 -0.00222 2.43160 A10 1.72044 0.00035 0.02073 0.00801 0.02865 1.74909 A11 0.83370 -0.00017 -0.00048 -0.00145 -0.00192 0.83179 A12 0.93422 -0.00020 -0.00118 -0.00055 -0.00158 0.93264 A13 0.92728 -0.00031 -0.00305 -0.00152 -0.00437 0.92291 A14 2.01671 0.00002 -0.00609 0.00240 -0.00407 2.01264 A15 2.18368 -0.00026 0.00053 -0.00216 -0.00191 2.18177 A16 1.30808 -0.00008 -0.02004 -0.00647 -0.02628 1.28180 A17 1.52693 -0.00005 -0.02005 -0.00600 -0.02575 1.50118 A18 2.08279 0.00025 0.00522 -0.00024 0.00599 2.08878 A19 1.87035 -0.00014 -0.01359 -0.00336 -0.01723 1.85312 A20 1.48805 -0.00011 -0.01077 -0.00399 -0.01499 1.47307 A21 2.02536 -0.00020 0.00036 -0.00275 -0.00291 2.02245 A22 1.73212 -0.00017 0.00710 -0.00081 0.00581 1.73793 A23 2.12889 -0.00025 0.00913 0.00313 0.01214 2.14103 A24 2.28718 -0.00025 0.00239 0.00243 0.00470 2.29188 A25 0.80284 -0.00019 -0.01109 -0.00548 -0.01630 0.78654 A26 0.94924 -0.00016 -0.01250 -0.00575 -0.01791 0.93132 A27 0.86335 -0.00021 -0.01090 -0.00476 -0.01555 0.84780 A28 0.84631 -0.00019 -0.01180 -0.00535 -0.01699 0.82933 A29 2.12673 -0.00005 -0.00151 -0.00007 -0.00247 2.12426 A30 2.12501 0.00006 0.00107 -0.00009 0.00129 2.12630 A31 1.11654 0.00001 -0.00841 -0.00425 -0.01278 1.10376 A32 1.56280 0.00007 -0.01474 -0.00667 -0.02153 1.54126 A33 2.03136 0.00000 -0.00020 0.00027 0.00124 2.03259 A34 2.44681 -0.00034 0.00550 -0.00311 0.00245 2.44926 A35 1.99102 -0.00040 0.01931 0.00085 0.02042 2.01144 A36 1.84214 -0.00037 0.01291 -0.00027 0.01220 1.85434 A37 1.17101 -0.00003 0.00209 -0.00142 0.00041 1.17141 A38 1.61449 0.00001 -0.00609 -0.00382 -0.00978 1.60471 A39 0.52367 0.00009 -0.01038 -0.00308 -0.01348 0.51020 A40 0.61177 0.00004 -0.00893 -0.00326 -0.01208 0.59969 A41 0.44505 0.00005 -0.00835 -0.00261 -0.01113 0.43392 A42 0.83367 -0.00017 -0.00057 -0.00139 -0.00194 0.83173 A43 0.93418 -0.00020 -0.00121 -0.00047 -0.00155 0.93263 A44 2.39420 -0.00019 0.00178 -0.00395 -0.00243 2.39177 A45 1.69407 0.00007 0.01176 0.00678 0.01859 1.71266 A46 0.92720 -0.00031 -0.00303 -0.00150 -0.00433 0.92287 A47 1.70333 -0.00001 0.01398 0.00344 0.01760 1.72092 A48 1.54639 0.00005 -0.00394 -0.00466 -0.00865 1.53774 A49 2.43354 -0.00006 0.00135 -0.00264 -0.00169 2.43185 A50 2.46121 -0.00024 -0.00369 -0.00342 -0.00734 2.45387 A51 1.72039 0.00034 0.02086 0.00805 0.02881 1.74920 A52 1.88025 0.00004 -0.00074 -0.00186 -0.00283 1.87742 A53 1.92679 0.00012 -0.00303 0.00276 -0.00018 1.92662 A54 1.90223 -0.00013 -0.00919 0.00119 -0.00781 1.89441 A55 0.80193 -0.00019 -0.01120 -0.00549 -0.01644 0.78549 A56 0.94738 -0.00017 -0.01285 -0.00563 -0.01814 0.92924 A57 1.87323 -0.00014 -0.01389 -0.00340 -0.01756 1.85567 A58 2.12643 -0.00026 0.00910 0.00306 0.01201 2.13844 A59 0.86219 -0.00020 -0.01109 -0.00471 -0.01569 0.84650 A60 0.84401 -0.00018 -0.01222 -0.00514 -0.01718 0.82683 A61 1.49143 -0.00011 -0.01090 -0.00403 -0.01517 1.47626 A62 2.28366 -0.00024 0.00209 0.00241 0.00436 2.28802 A63 1.30752 -0.00008 -0.02020 -0.00651 -0.02647 1.28105 A64 2.02935 -0.00021 -0.00004 -0.00278 -0.00333 2.02601 A65 1.52537 -0.00005 -0.02043 -0.00593 -0.02603 1.49935 A66 1.73603 -0.00017 0.00663 -0.00078 0.00535 1.74138 A67 2.01684 0.00001 -0.00624 0.00240 -0.00424 2.01260 A68 2.18375 -0.00026 0.00086 -0.00220 -0.00163 2.18212 A69 2.08258 0.00025 0.00506 -0.00020 0.00588 2.08846 A70 0.52381 0.00009 -0.01041 -0.00312 -0.01355 0.51026 A71 0.61169 0.00004 -0.00902 -0.00317 -0.01208 0.59961 A72 1.11874 0.00001 -0.00835 -0.00418 -0.01265 1.10609 A73 2.44841 -0.00034 0.00519 -0.00310 0.00214 2.45055 A74 0.44546 0.00005 -0.00834 -0.00267 -0.01118 0.43428 A75 1.56538 0.00007 -0.01474 -0.00662 -0.02148 1.54390 A76 1.99227 -0.00041 0.01904 0.00085 0.02015 2.01242 A77 1.16692 -0.00003 0.00170 -0.00141 0.00006 1.16698 A78 1.84392 -0.00037 0.01269 -0.00035 0.01189 1.85581 A79 1.61080 0.00001 -0.00646 -0.00387 -0.01017 1.60063 A80 2.12658 -0.00005 -0.00163 0.00010 -0.00240 2.12418 A81 2.12527 0.00006 0.00134 -0.00059 0.00103 2.12630 A82 2.03125 0.00000 -0.00038 0.00060 0.00143 2.03269 D1 -2.70281 -0.00019 -0.00956 -0.01168 -0.02128 -2.72409 D2 0.43464 0.00005 -0.00469 -0.01161 -0.01629 0.41836 D3 1.62476 0.00007 -0.00240 -0.00576 -0.00803 1.61673 D4 1.85170 0.00002 -0.00758 -0.00799 -0.01549 1.83622 D5 -0.64110 -0.00016 -0.01809 -0.01136 -0.02947 -0.67057 D6 2.49635 0.00008 -0.01322 -0.01129 -0.02447 2.47188 D7 -2.59672 0.00011 -0.01093 -0.00544 -0.01621 -2.61293 D8 -2.36978 0.00005 -0.01611 -0.00768 -0.02367 -2.39345 D9 1.30117 -0.00033 -0.03784 -0.02032 -0.05782 1.24334 D10 -1.84457 -0.00009 -0.03297 -0.02025 -0.05282 -1.89739 D11 -0.65445 -0.00007 -0.03068 -0.01440 -0.04457 -0.69901 D12 -0.42751 -0.00012 -0.03586 -0.01664 -0.05202 -0.47953 D13 2.01306 -0.00030 -0.01151 -0.00719 -0.01887 1.99419 D14 -1.13268 -0.00006 -0.00664 -0.00711 -0.01387 -1.14655 D15 0.05744 -0.00003 -0.00436 -0.00126 -0.00561 0.05183 D16 0.28438 -0.00008 -0.00953 -0.00350 -0.01307 0.27131 D17 2.75908 0.00023 0.01408 0.01523 0.02933 2.78841 D18 3.12167 0.00025 0.01273 0.01493 0.02764 -3.13387 D19 -1.60285 0.00007 0.02704 0.01459 0.04182 -1.56103 D20 2.18625 0.00017 0.02489 0.01574 0.04067 2.22692 D21 0.39898 0.00022 0.00020 0.00263 0.00315 0.40213 D22 0.76157 0.00023 -0.00115 0.00234 0.00146 0.76304 D23 2.32023 0.00006 0.01317 0.00200 0.01564 2.33587 D24 -0.17385 0.00015 0.01102 0.00315 0.01449 -0.15936 D25 1.92264 0.00000 -0.02022 -0.00861 -0.02887 1.89377 D26 2.28523 0.00001 -0.02157 -0.00891 -0.03056 2.25468 D27 -2.43929 -0.00016 -0.00725 -0.00925 -0.01638 -2.45567 D28 1.34981 -0.00006 -0.00940 -0.00809 -0.01753 1.33228 D29 2.98091 0.00001 -0.01904 -0.00964 -0.02883 2.95207 D30 -2.93968 0.00002 -0.02040 -0.00994 -0.03052 -2.97020 D31 -1.38102 -0.00015 -0.00608 -0.01028 -0.01634 -1.39737 D32 2.40809 -0.00006 -0.00823 -0.00912 -0.01750 2.39059 D33 2.33734 0.00017 0.02608 0.01094 0.03723 2.37457 D34 -3.12138 -0.00048 -0.00383 -0.00525 -0.00928 -3.13066 D35 0.00591 -0.00001 -0.00770 0.00481 -0.00312 0.00279 D36 0.81132 -0.00009 -0.00756 0.00008 -0.00752 0.80380 D37 1.09566 -0.00002 -0.01650 -0.00158 -0.01840 1.07726 D38 0.01593 -0.00023 0.00126 -0.00517 -0.00411 0.01182 D39 -3.13997 0.00024 -0.00261 0.00489 0.00206 -3.13791 D40 -2.33456 0.00016 -0.00247 0.00015 -0.00234 -2.33690 D41 -2.05022 0.00023 -0.01141 -0.00151 -0.01322 -2.06344 D42 2.43461 -0.00049 -0.00192 -0.00724 -0.00938 2.42523 D43 -0.72128 -0.00002 -0.00579 0.00281 -0.00322 -0.72450 D44 0.08412 -0.00010 -0.00565 -0.00192 -0.00762 0.07651 D45 0.36847 -0.00003 -0.01458 -0.00358 -0.01850 0.34996 D46 1.95886 -0.00035 -0.00795 -0.00964 -0.01718 1.94168 D47 -1.19704 0.00012 -0.01182 0.00042 -0.01101 -1.20805 D48 -0.39163 0.00004 -0.01168 -0.00432 -0.01541 -0.40704 D49 -0.10729 0.00011 -0.02061 -0.00598 -0.02629 -0.13359 D50 -2.44346 -0.00015 -0.00667 -0.00914 -0.01571 -2.45917 D51 -1.38518 -0.00015 -0.00561 -0.01013 -0.01574 -1.40092 D52 -1.60745 0.00007 0.02815 0.01492 0.04328 -1.56417 D53 2.31639 0.00006 0.01317 0.00201 0.01564 2.33204 D54 1.34616 -0.00006 -0.00957 -0.00805 -0.01767 1.32849 D55 2.40444 -0.00006 -0.00851 -0.00903 -0.01770 2.38674 D56 2.18217 0.00016 0.02525 0.01601 0.04132 2.22348 D57 -0.17717 0.00014 0.01027 0.00311 0.01368 -0.16349 D58 1.92140 0.00001 -0.01990 -0.00852 -0.02847 1.89293 D59 2.97968 0.00001 -0.01884 -0.00950 -0.02850 2.95118 D60 2.75741 0.00023 0.01492 0.01554 0.03052 2.78793 D61 0.39807 0.00021 -0.00007 0.00264 0.00288 0.40095 D62 2.28336 0.00002 -0.02148 -0.00871 -0.03027 2.25309 D63 -2.94155 0.00002 -0.02042 -0.00969 -0.03030 -2.97185 D64 3.11936 0.00024 0.01334 0.01535 0.02871 -3.13511 D65 0.76003 0.00023 -0.00164 0.00245 0.00108 0.76110 D66 0.54713 -0.00003 -0.01935 -0.00589 -0.02556 0.52157 D67 -2.66958 0.00015 -0.00016 0.00226 0.00179 -2.66780 D68 -1.83797 0.00017 -0.00489 0.00125 -0.00364 -1.84161 D69 -0.12215 0.00010 0.00891 0.00263 0.01167 -0.11048 D70 -2.03279 0.00014 0.02318 0.00681 0.02967 -2.00312 D71 1.66846 0.00015 0.01554 0.00203 0.01685 1.68532 D72 2.50008 0.00017 0.01082 0.00102 0.01143 2.51151 D73 -2.06729 0.00009 0.02461 0.00239 0.02674 -2.04055 D74 2.30526 0.00013 0.03888 0.00658 0.04474 2.35000 D75 -3.05927 0.00005 -0.01089 -0.00303 -0.01442 -3.07369 D76 -2.22765 0.00007 -0.01561 -0.00404 -0.01985 -2.24750 D77 -0.51183 0.00000 -0.00181 -0.00267 -0.00454 -0.51637 D78 -2.42247 0.00004 0.01246 0.00152 0.01346 -2.40901 D79 2.67011 0.00000 -0.01663 -0.00659 -0.02376 2.64635 D80 -2.78146 0.00002 -0.02136 -0.00760 -0.02918 -2.81065 D81 -1.06564 -0.00006 -0.00756 -0.00623 -0.01387 -1.07952 D82 -2.97628 -0.00002 0.00671 -0.00204 0.00412 -2.97216 D83 -0.51361 0.00000 -0.00221 -0.00270 -0.00497 -0.51858 D84 -1.06811 -0.00005 -0.00783 -0.00622 -0.01415 -1.08226 D85 -0.12432 0.00009 0.00840 0.00260 0.01114 -0.11318 D86 -2.06899 0.00010 0.02443 0.00242 0.02657 -2.04242 D87 -2.42221 0.00004 0.01199 0.00178 0.01326 -2.40895 D88 -2.97671 -0.00001 0.00637 -0.00174 0.00408 -2.97263 D89 -2.03292 0.00013 0.02261 0.00708 0.02937 -2.00355 D90 2.30560 0.00014 0.03864 0.00690 0.04480 2.35040 D91 -3.05966 0.00005 -0.01137 -0.00297 -0.01484 -3.07449 D92 2.66903 0.00000 -0.01699 -0.00649 -0.02402 2.64502 D93 -2.67037 0.00014 -0.00075 0.00234 0.00128 -2.66909 D94 1.66815 0.00015 0.01527 0.00215 0.01670 1.68486 D95 -2.22891 0.00008 -0.01620 -0.00380 -0.02020 -2.24912 D96 -2.78341 0.00003 -0.02182 -0.00732 -0.02938 -2.81279 D97 -1.83962 0.00017 -0.00558 0.00150 -0.00409 -1.84371 D98 2.49890 0.00018 0.01044 0.00132 0.01133 2.51023 D99 1.71717 0.00007 -0.01697 -0.00405 -0.02121 1.69596 D100 1.40715 -0.00006 0.01677 0.00548 0.02240 1.42954 D101 -0.65360 -0.00005 -0.03019 -0.01433 -0.04405 -0.69765 D102 -0.42605 -0.00010 -0.03514 -0.01668 -0.05139 -0.47744 D103 1.30621 -0.00032 -0.03784 -0.02030 -0.05783 1.24839 D104 -1.84014 -0.00008 -0.03204 -0.02008 -0.05177 -1.89191 D105 0.05839 -0.00003 -0.00411 -0.00126 -0.00536 0.05303 D106 0.28594 -0.00008 -0.00906 -0.00361 -0.01270 0.27324 D107 2.01821 -0.00029 -0.01176 -0.00722 -0.01914 1.99907 D108 -1.12814 -0.00005 -0.00597 -0.00701 -0.01308 -1.14122 D109 1.62623 0.00005 -0.00312 -0.00577 -0.00877 1.61745 D110 1.85378 0.00000 -0.00807 -0.00812 -0.01611 1.83766 D111 -2.69714 -0.00021 -0.01077 -0.01173 -0.02255 -2.71969 D112 0.43969 0.00003 -0.00497 -0.01152 -0.01649 0.42320 D113 -2.59509 0.00009 -0.01150 -0.00569 -0.01701 -2.61210 D114 -2.36754 0.00004 -0.01644 -0.00804 -0.02435 -2.39189 D115 -0.63528 -0.00017 -0.01914 -0.01165 -0.03078 -0.66606 D116 2.50155 0.00007 -0.01335 -0.01144 -0.02472 2.47683 D117 0.08254 -0.00011 -0.00599 -0.00193 -0.00797 0.07456 D118 0.36634 -0.00004 -0.01490 -0.00365 -0.01891 0.34743 D119 2.43578 -0.00050 -0.00262 -0.00724 -0.01010 2.42568 D120 -0.72013 -0.00003 -0.00562 0.00252 -0.00333 -0.72346 D121 -0.39278 0.00005 -0.01181 -0.00425 -0.01546 -0.40824 D122 -0.10898 0.00011 -0.02072 -0.00597 -0.02640 -0.13537 D123 1.96047 -0.00035 -0.00844 -0.00956 -0.01759 1.94288 D124 -1.19545 0.00012 -0.01143 0.00020 -0.01081 -1.20627 D125 0.80888 -0.00008 -0.00796 0.00002 -0.00796 0.80092 D126 1.09269 -0.00001 -0.01687 -0.00170 -0.01890 1.07379 D127 -3.12105 -0.00047 -0.00460 -0.00529 -0.01009 -3.13114 D128 0.00621 0.00000 -0.00759 0.00447 -0.00331 0.00290 D129 -2.33763 0.00017 -0.00192 0.00025 -0.00168 -2.33932 D130 -2.05383 0.00024 -0.01083 -0.00147 -0.01262 -2.06645 D131 0.01561 -0.00023 0.00145 -0.00506 -0.00381 0.01180 D132 -3.14031 0.00024 -0.00155 0.00470 0.00296 -3.13734 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.100484 0.001800 NO RMS Displacement 0.018908 0.001200 NO Predicted change in Energy=-1.787114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729878 1.120957 0.266033 2 1 0 0.719011 1.042700 1.346925 3 1 0 1.193385 2.068378 0.010919 4 6 0 1.555146 0.004713 -0.335004 5 1 0 1.957273 0.204955 -1.313327 6 6 0 1.799093 -1.151239 0.245953 7 1 0 2.401601 -1.903998 -0.226077 8 1 0 1.412672 -1.388565 1.219294 9 6 0 -0.730425 1.121914 -0.265626 10 1 0 -0.719237 1.044785 -1.346639 11 1 0 -1.193091 2.069464 -0.009645 12 6 0 -1.556862 0.005518 0.333861 13 1 0 -1.962743 0.206641 1.310454 14 6 0 -1.797411 -1.151751 -0.245960 15 1 0 -2.400629 -1.904392 0.225363 16 1 0 -1.406925 -1.390462 -1.217330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083776 0.000000 3 H 1.085140 1.749844 0.000000 4 C 1.512717 2.146025 2.123500 0.000000 5 H 2.199985 3.051565 2.410290 1.076531 0.000000 6 C 2.511274 2.681807 3.284518 1.316528 2.072592 7 H 3.491014 3.740117 4.158813 2.090820 2.413964 8 H 2.769948 2.531502 3.668612 2.092215 3.041392 9 C 1.554074 2.169669 2.161786 2.544953 3.026915 10 H 2.169434 3.053498 2.559068 2.697772 2.805376 11 H 2.161822 2.559426 2.386564 3.452805 3.885971 12 C 2.545188 2.698452 3.453048 3.183076 3.886148 13 H 3.029356 2.809294 3.887930 3.888940 4.717071 14 C 3.437226 3.699362 4.402280 3.547530 4.132502 15 H 4.353672 4.435697 5.361513 4.427962 5.080180 16 H 3.615731 4.124959 4.498198 3.390999 3.724567 6 7 8 9 10 6 C 0.000000 7 H 1.073533 0.000000 8 H 1.073796 1.825582 0.000000 9 C 3.439099 4.355146 3.619441 0.000000 10 H 3.701467 4.437411 4.129193 1.083818 0.000000 11 H 4.403570 5.362561 4.500917 1.085098 1.749873 12 C 3.550810 4.430487 3.397880 1.512852 2.146106 13 H 4.138649 5.085590 3.734490 2.200082 3.051055 14 C 3.629989 4.265908 3.536620 2.511651 2.683043 15 H 4.266771 4.823403 3.974322 3.491300 3.741112 16 H 3.532277 3.968775 3.726562 2.770455 2.533784 11 12 13 14 15 11 H 0.000000 12 C 2.123723 0.000000 13 H 2.409386 1.076534 0.000000 14 C 3.285920 1.316559 2.072435 0.000000 15 H 4.159917 2.090806 2.413633 1.073540 0.000000 16 H 3.670874 2.092232 3.041277 1.073788 1.825633 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 -0.730799 1.126952 -0.261297 2 1 0 -0.726874 1.048866 -1.342249 3 1 0 -1.191995 2.074663 -0.003085 4 6 0 -1.553021 0.011199 0.344806 5 1 0 -1.948766 0.211567 1.325702 6 6 0 -1.801490 -1.144483 -0.234771 7 1 0 -2.401517 -1.896889 0.240967 8 1 0 -1.421445 -1.381924 -1.210591 9 6 0 0.732860 1.126779 0.261051 10 1 0 0.728502 1.049481 1.342101 11 1 0 1.194563 2.074042 0.002280 12 6 0 1.554663 0.009893 -0.343866 13 1 0 1.954460 0.210886 -1.322993 14 6 0 1.798073 -1.147643 0.234226 15 1 0 2.397739 -1.900637 -0.241050 16 1 0 1.413612 -1.386235 1.208025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0467278 2.6342911 1.9442897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1900924912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689898862 A.U. after 10 cycles Convg = 0.7837D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002582374 -0.001566849 0.000255893 2 1 -0.000307713 -0.000467199 0.000211379 3 1 -0.000535218 0.000840198 0.000590982 4 6 -0.000356081 0.000659324 0.001798734 5 1 -0.000675328 -0.000562939 -0.000504577 6 6 0.001018428 0.001570436 0.000006723 7 1 -0.000894397 -0.000593202 -0.000368038 8 1 0.000300627 0.000116355 0.000098094 9 6 -0.002584221 -0.001644555 -0.000308589 10 1 0.000289080 -0.000450026 -0.000193810 11 1 0.000518316 0.000837417 -0.000589678 12 6 0.000368133 0.000657025 -0.001728147 13 1 0.000669896 -0.000548629 0.000502081 14 6 -0.000956692 0.001620290 -0.000020668 15 1 0.000890704 -0.000583786 0.000361803 16 1 -0.000327907 0.000116140 -0.000112183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584221 RMS 0.000926820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000761403 RMS 0.000180485 Search for a local minimum. Step number 16 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 15 16 DE= -3.06D-04 DEPred=-1.79D-04 R= 1.71D+00 SS= 1.41D+00 RLast= 5.30D-01 DXNew= 5.0454D+00 1.5907D+00 Trust test= 1.71D+00 RLast= 5.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00065 0.00762 0.01391 0.01562 0.01797 Eigenvalues --- 0.01959 0.02544 0.02762 0.02995 0.03185 Eigenvalues --- 0.03279 0.03820 0.03908 0.04155 0.04440 Eigenvalues --- 0.05091 0.05113 0.05593 0.06042 0.06407 Eigenvalues --- 0.07259 0.07984 0.08177 0.08586 0.09202 Eigenvalues --- 0.10707 0.10970 0.11783 0.20653 0.21264 Eigenvalues --- 0.23405 0.24388 0.25585 0.26438 0.28406 Eigenvalues --- 0.29466 0.30808 0.31853 0.34347 0.36483 Eigenvalues --- 0.36519 0.43536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.10359424D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78114 -0.78245 -0.15262 0.18305 -0.02912 Iteration 1 RMS(Cart)= 0.01433819 RMS(Int)= 0.00028603 Iteration 2 RMS(Cart)= 0.00012528 RMS(Int)= 0.00021934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04804 -0.00012 -0.00065 0.00026 -0.00023 2.04780 R2 2.05062 0.00008 -0.00025 0.00031 0.00041 2.05103 R3 2.85862 -0.00069 0.00233 -0.00312 -0.00068 2.85794 R4 2.93677 0.00061 0.00867 -0.00035 0.00800 2.94477 R5 4.09964 0.00021 0.00728 -0.00158 0.00544 4.10508 R6 4.08525 0.00028 0.00881 -0.00182 0.00693 4.09218 R7 4.80971 -0.00001 0.01376 -0.00489 0.00864 4.81835 R8 4.10008 0.00021 0.00796 -0.00160 0.00612 4.10620 R9 5.09934 -0.00012 -0.00324 -0.01540 -0.01862 5.08072 R10 4.08518 0.00027 0.00824 -0.00179 0.00637 4.09155 R11 2.03435 0.00010 -0.00015 -0.00008 -0.00023 2.03412 R12 2.48788 -0.00074 0.00039 -0.00115 -0.00067 2.48721 R13 4.80926 0.00001 0.01348 -0.00483 0.00843 4.81769 R14 5.09805 -0.00010 -0.00479 -0.01519 -0.01996 5.07809 R15 6.70386 -0.00030 0.07237 0.01164 0.08397 6.78784 R16 6.40806 -0.00008 0.07807 0.01690 0.09501 6.50307 R17 2.02868 0.00009 -0.00065 0.00124 0.00037 2.02905 R18 2.02918 -0.00015 0.00014 -0.00035 -0.00035 2.02883 R19 6.71006 -0.00028 0.07265 0.01182 0.08443 6.79449 R20 6.85969 0.00007 0.09659 0.02134 0.11787 6.97755 R21 8.06303 -0.00013 0.09279 0.01978 0.11271 8.17574 R22 6.67504 0.00025 0.09264 0.02513 0.11790 6.79294 R23 8.06140 -0.00013 0.09313 0.01980 0.11307 8.17447 R24 6.42106 -0.00007 0.07888 0.01702 0.09595 6.51702 R25 6.68324 0.00024 0.09333 0.02488 0.11833 6.80157 R26 2.04812 -0.00013 -0.00058 0.00022 -0.00020 2.04792 R27 2.05054 0.00008 -0.00028 0.00034 0.00041 2.05095 R28 2.85888 -0.00070 0.00236 -0.00324 -0.00074 2.85814 R29 2.03435 0.00010 -0.00014 -0.00007 -0.00021 2.03414 R30 2.48794 -0.00076 0.00034 -0.00112 -0.00069 2.48724 R31 2.02870 0.00009 -0.00066 0.00121 0.00034 2.02903 R32 2.02917 -0.00016 0.00015 -0.00036 -0.00034 2.02883 A1 1.87737 0.00001 -0.00076 -0.00021 -0.00126 1.87611 A2 1.92672 0.00002 0.00029 0.00002 0.00050 1.92722 A3 2.39227 -0.00021 -0.00272 -0.00191 -0.00516 2.38711 A4 1.72131 -0.00004 0.01141 0.00518 0.01682 1.73812 A5 1.89422 0.00034 -0.00366 0.00375 0.00045 1.89468 A6 1.71248 -0.00007 0.01116 0.00498 0.01641 1.72888 A7 1.53769 -0.00041 -0.00628 -0.00683 -0.01316 1.52452 A8 2.45383 -0.00044 -0.00667 -0.00367 -0.01102 2.44281 A9 2.43160 0.00003 -0.00306 -0.00289 -0.00658 2.42503 A10 1.74909 0.00007 0.01748 0.00395 0.02150 1.77059 A11 0.83179 -0.00006 -0.00217 0.00037 -0.00174 0.83004 A12 0.93264 -0.00020 -0.00214 0.00021 -0.00173 0.93091 A13 0.92291 -0.00004 -0.00354 0.00153 -0.00172 0.92119 A14 2.01264 0.00003 -0.00277 0.00333 0.00032 2.01296 A15 2.18177 0.00004 -0.00236 0.00008 -0.00235 2.17942 A16 1.28180 -0.00007 -0.01580 -0.00363 -0.01944 1.26236 A17 1.50118 -0.00008 -0.01567 -0.00381 -0.01948 1.48169 A18 2.08878 -0.00007 0.00512 -0.00341 0.00197 2.09075 A19 1.85312 -0.00007 -0.01240 -0.00291 -0.01541 1.83771 A20 1.47307 -0.00008 -0.01080 -0.00403 -0.01481 1.45826 A21 2.02245 -0.00018 -0.00444 -0.00371 -0.00838 2.01408 A22 1.73793 -0.00018 0.00097 -0.00333 -0.00261 1.73533 A23 2.14103 0.00003 0.00535 0.00354 0.00888 2.14990 A24 2.29188 0.00002 0.00043 0.00137 0.00159 2.29347 A25 0.78654 -0.00022 -0.01071 -0.00252 -0.01311 0.77343 A26 0.93132 -0.00023 -0.01200 -0.00367 -0.01550 0.91582 A27 0.84780 -0.00020 -0.01029 -0.00244 -0.01269 0.83512 A28 0.82933 -0.00023 -0.01144 -0.00436 -0.01574 0.81359 A29 2.12426 0.00002 -0.00244 0.00231 -0.00059 2.12367 A30 2.12630 0.00004 0.00111 -0.00155 -0.00039 2.12591 A31 1.10376 -0.00003 -0.00588 -0.00341 -0.00942 1.09434 A32 1.54126 -0.00008 -0.01016 -0.00362 -0.01392 1.52734 A33 2.03259 -0.00005 0.00136 -0.00074 0.00100 2.03359 A34 2.44926 -0.00028 -0.00609 -0.00256 -0.00859 2.44067 A35 2.01144 -0.00018 0.00463 -0.00089 0.00385 2.01529 A36 1.85434 -0.00016 0.00026 -0.00048 -0.00035 1.85400 A37 1.17141 0.00005 -0.00013 0.00227 0.00212 1.17353 A38 1.60471 0.00005 -0.00532 0.00123 -0.00395 1.60077 A39 0.51020 -0.00008 -0.00735 -0.00112 -0.00841 0.50178 A40 0.59969 -0.00012 -0.00738 -0.00218 -0.00941 0.59029 A41 0.43392 0.00000 -0.00540 -0.00104 -0.00638 0.42754 A42 0.83173 -0.00006 -0.00219 0.00042 -0.00171 0.83002 A43 0.93263 -0.00019 -0.00214 0.00020 -0.00176 0.93087 A44 2.39177 -0.00020 -0.00345 -0.00185 -0.00584 2.38593 A45 1.71266 -0.00007 0.01166 0.00501 0.01694 1.72960 A46 0.92287 -0.00004 -0.00349 0.00155 -0.00165 0.92122 A47 1.72092 -0.00003 0.01083 0.00515 0.01621 1.73713 A48 1.53774 -0.00041 -0.00600 -0.00685 -0.01290 1.52484 A49 2.43185 0.00003 -0.00267 -0.00289 -0.00619 2.42566 A50 2.45387 -0.00043 -0.00629 -0.00368 -0.01067 2.44321 A51 1.74920 0.00007 0.01758 0.00396 0.02160 1.77079 A52 1.87742 0.00001 -0.00078 -0.00035 -0.00142 1.87600 A53 1.92662 0.00001 0.00020 0.00014 0.00054 1.92716 A54 1.89441 0.00034 -0.00358 0.00372 0.00051 1.89492 A55 0.78549 -0.00021 -0.01079 -0.00247 -0.01315 0.77234 A56 0.92924 -0.00022 -0.01220 -0.00353 -0.01556 0.91368 A57 1.85567 -0.00007 -0.01266 -0.00292 -0.01567 1.84001 A58 2.13844 0.00003 0.00524 0.00345 0.00867 2.14711 A59 0.84650 -0.00018 -0.01039 -0.00240 -0.01274 0.83376 A60 0.82683 -0.00022 -0.01164 -0.00420 -0.01576 0.81107 A61 1.47626 -0.00008 -0.01095 -0.00405 -0.01499 1.46127 A62 2.28802 0.00002 0.00019 0.00134 0.00132 2.28934 A63 1.28105 -0.00006 -0.01592 -0.00362 -0.01955 1.26150 A64 2.02601 -0.00018 -0.00477 -0.00369 -0.00868 2.01733 A65 1.49935 -0.00007 -0.01590 -0.00371 -0.01959 1.47976 A66 1.74138 -0.00018 0.00062 -0.00325 -0.00290 1.73848 A67 2.01260 0.00003 -0.00290 0.00339 0.00023 2.01283 A68 2.18212 0.00004 -0.00220 -0.00014 -0.00241 2.17971 A69 2.08846 -0.00006 0.00510 -0.00325 0.00211 2.09058 A70 0.51026 -0.00008 -0.00739 -0.00113 -0.00846 0.50180 A71 0.59961 -0.00012 -0.00741 -0.00215 -0.00940 0.59021 A72 1.10609 -0.00003 -0.00577 -0.00334 -0.00924 1.09685 A73 2.45055 -0.00028 -0.00631 -0.00255 -0.00881 2.44174 A74 0.43428 0.00000 -0.00541 -0.00106 -0.00641 0.42786 A75 1.54390 -0.00007 -0.01009 -0.00355 -0.01379 1.53011 A76 2.01242 -0.00018 0.00442 -0.00089 0.00364 2.01607 A77 1.16698 0.00006 -0.00046 0.00241 0.00194 1.16891 A78 1.85581 -0.00016 0.00006 -0.00052 -0.00058 1.85523 A79 1.60063 0.00006 -0.00565 0.00136 -0.00416 1.59647 A80 2.12418 0.00001 -0.00244 0.00236 -0.00053 2.12365 A81 2.12630 0.00004 0.00113 -0.00169 -0.00053 2.12576 A82 2.03269 -0.00006 0.00134 -0.00066 0.00108 2.03376 D1 -2.72409 -0.00026 -0.01684 -0.01220 -0.02905 -2.75314 D2 0.41836 -0.00024 -0.00999 -0.00906 -0.01896 0.39940 D3 1.61673 -0.00003 -0.00606 -0.00620 -0.01208 1.60466 D4 1.83622 -0.00003 -0.01053 -0.00675 -0.01707 1.81915 D5 -0.67057 -0.00004 -0.01967 -0.01021 -0.03002 -0.70059 D6 2.47188 -0.00002 -0.01281 -0.00707 -0.01992 2.45195 D7 -2.61293 0.00020 -0.00889 -0.00421 -0.01305 -2.62598 D8 -2.39345 0.00020 -0.01336 -0.00476 -0.01804 -2.41148 D9 1.24334 -0.00026 -0.03800 -0.01909 -0.05676 1.18658 D10 -1.89739 -0.00024 -0.03115 -0.01594 -0.04667 -1.94406 D11 -0.69901 -0.00002 -0.02722 -0.01309 -0.03979 -0.73880 D12 -0.47953 -0.00002 -0.03169 -0.01364 -0.04478 -0.52431 D13 1.99419 -0.00025 -0.01456 -0.00749 -0.02226 1.97192 D14 -1.14655 -0.00023 -0.00770 -0.00435 -0.01217 -1.15872 D15 0.05183 -0.00002 -0.00378 -0.00149 -0.00530 0.04653 D16 0.27131 -0.00002 -0.00825 -0.00204 -0.01028 0.26102 D17 2.78841 0.00023 0.01837 0.01127 0.02944 2.81785 D18 -3.13387 0.00029 0.01778 0.01202 0.02966 -3.10421 D19 -1.56103 0.00005 0.02427 0.00901 0.03344 -1.52760 D20 2.22692 0.00023 0.02635 0.01443 0.04080 2.26772 D21 0.40213 0.00001 0.00217 0.00092 0.00325 0.40537 D22 0.76304 0.00008 0.00158 0.00166 0.00346 0.76650 D23 2.33587 -0.00016 0.00807 -0.00135 0.00724 2.34311 D24 -0.15936 0.00001 0.01015 0.00408 0.01460 -0.14476 D25 1.89377 -0.00002 -0.01813 -0.00866 -0.02694 1.86682 D26 2.25468 0.00005 -0.01872 -0.00792 -0.02673 2.22795 D27 -2.45567 -0.00019 -0.01223 -0.01093 -0.02295 -2.47862 D28 1.33228 -0.00002 -0.01016 -0.00550 -0.01559 1.31669 D29 2.95207 0.00001 -0.01855 -0.00892 -0.02774 2.92433 D30 -2.97020 0.00007 -0.01914 -0.00817 -0.02753 -2.99773 D31 -1.39737 -0.00017 -0.01265 -0.01118 -0.02375 -1.42112 D32 2.39059 0.00001 -0.01057 -0.00576 -0.01639 2.37420 D33 2.37457 0.00001 0.02337 0.00977 0.03337 2.40794 D34 -3.13066 -0.00019 -0.01384 -0.00431 -0.01827 3.13425 D35 0.00279 0.00007 -0.00361 -0.00220 -0.00588 -0.00309 D36 0.80380 0.00015 -0.00478 0.00020 -0.00476 0.79904 D37 1.07726 0.00007 -0.01163 -0.00145 -0.01324 1.06402 D38 0.01182 -0.00017 -0.00675 -0.00104 -0.00776 0.00406 D39 -3.13791 0.00009 0.00348 0.00107 0.00463 -3.13328 D40 -2.33690 0.00018 0.00231 0.00347 0.00575 -2.33115 D41 -2.06344 0.00009 -0.00454 0.00183 -0.00273 -2.06617 D42 2.42523 -0.00037 -0.01436 -0.00667 -0.02103 2.40420 D43 -0.72450 -0.00011 -0.00413 -0.00456 -0.00864 -0.73314 D44 0.07651 -0.00002 -0.00530 -0.00216 -0.00751 0.06899 D45 0.34996 -0.00011 -0.01215 -0.00380 -0.01599 0.33397 D46 1.94168 -0.00036 -0.01802 -0.01024 -0.02807 1.91361 D47 -1.20805 -0.00009 -0.00779 -0.00814 -0.01568 -1.22373 D48 -0.40704 -0.00001 -0.00896 -0.00574 -0.01456 -0.42160 D49 -0.13359 -0.00010 -0.01581 -0.00738 -0.02303 -0.15662 D50 -2.45917 -0.00019 -0.01175 -0.01092 -0.02247 -2.48164 D51 -1.40092 -0.00017 -0.01221 -0.01111 -0.02324 -1.42416 D52 -1.56417 0.00005 0.02525 0.00906 0.03448 -1.52970 D53 2.33204 -0.00016 0.00810 -0.00125 0.00735 2.33939 D54 1.32849 -0.00001 -0.01021 -0.00533 -0.01547 1.31302 D55 2.38674 0.00002 -0.01067 -0.00552 -0.01625 2.37049 D56 2.22348 0.00023 0.02679 0.01465 0.04147 2.26496 D57 -0.16349 0.00002 0.00964 0.00434 0.01435 -0.14915 D58 1.89293 -0.00001 -0.01785 -0.00862 -0.02662 1.86631 D59 2.95118 0.00001 -0.01831 -0.00881 -0.02739 2.92379 D60 2.78793 0.00023 0.01915 0.01136 0.03032 2.81825 D61 0.40095 0.00002 0.00200 0.00105 0.00320 0.40415 D62 2.25309 0.00005 -0.01856 -0.00776 -0.02641 2.22667 D63 -2.97185 0.00008 -0.01902 -0.00795 -0.02718 -2.99904 D64 -3.13511 0.00029 0.01844 0.01222 0.03053 -3.10457 D65 0.76110 0.00008 0.00129 0.00190 0.00341 0.76451 D66 0.52157 0.00010 -0.01514 -0.00628 -0.02174 0.49983 D67 -2.66780 -0.00010 0.00005 0.00045 0.00048 -2.66732 D68 -1.84161 0.00005 -0.00087 0.00096 0.00026 -1.84135 D69 -0.11048 0.00000 0.00776 0.00314 0.01106 -0.09942 D70 -2.00312 -0.00003 0.01795 0.00280 0.02076 -1.98236 D71 1.68532 -0.00013 0.00926 -0.00230 0.00659 1.69191 D72 2.51151 0.00002 0.00834 -0.00179 0.00637 2.51787 D73 -2.04055 -0.00002 0.01697 0.00038 0.01716 -2.02338 D74 2.35000 -0.00006 0.02716 0.00004 0.02687 2.37687 D75 -3.07369 -0.00016 -0.01069 -0.00424 -0.01519 -3.08888 D76 -2.24750 -0.00001 -0.01161 -0.00373 -0.01541 -2.26291 D77 -0.51637 -0.00006 -0.00298 -0.00156 -0.00461 -0.52098 D78 -2.40901 -0.00009 0.00721 -0.00190 0.00509 -2.40392 D79 2.64635 -0.00024 -0.01634 -0.00725 -0.02398 2.62236 D80 -2.81065 -0.00009 -0.01726 -0.00674 -0.02421 -2.83485 D81 -1.07952 -0.00014 -0.00863 -0.00456 -0.01341 -1.09293 D82 -2.97216 -0.00017 0.00156 -0.00490 -0.00370 -2.97586 D83 -0.51858 -0.00005 -0.00325 -0.00145 -0.00477 -0.52336 D84 -1.08226 -0.00013 -0.00879 -0.00447 -0.01348 -1.09575 D85 -0.11318 0.00001 0.00743 0.00332 0.01090 -0.10228 D86 -2.04242 -0.00002 0.01688 0.00051 0.01720 -2.02523 D87 -2.40895 -0.00009 0.00702 -0.00166 0.00515 -2.40380 D88 -2.97263 -0.00017 0.00148 -0.00468 -0.00356 -2.97618 D89 -2.00355 -0.00002 0.01770 0.00311 0.02083 -1.98272 D90 2.35040 -0.00005 0.02715 0.00030 0.02712 2.37752 D91 -3.07449 -0.00016 -0.01098 -0.00407 -0.01531 -3.08980 D92 2.64502 -0.00024 -0.01652 -0.00710 -0.02401 2.62100 D93 -2.66909 -0.00010 -0.00030 0.00069 0.00037 -2.66872 D94 1.68486 -0.00013 0.00915 -0.00211 0.00666 1.69152 D95 -2.24912 0.00000 -0.01192 -0.00349 -0.01547 -2.26459 D96 -2.81279 -0.00008 -0.01745 -0.00651 -0.02418 -2.83698 D97 -1.84371 0.00006 -0.00124 0.00128 0.00020 -1.84351 D98 2.51023 0.00003 0.00822 -0.00153 0.00650 2.51673 D99 1.69596 -0.00004 -0.01129 -0.00222 -0.01357 1.68239 D100 1.42954 0.00001 0.01176 0.00184 0.01364 1.44319 D101 -0.69765 -0.00003 -0.02694 -0.01322 -0.03967 -0.73732 D102 -0.47744 -0.00003 -0.03129 -0.01389 -0.04465 -0.52209 D103 1.24839 -0.00026 -0.03810 -0.01921 -0.05698 1.19140 D104 -1.89191 -0.00024 -0.03050 -0.01611 -0.04621 -1.93812 D105 0.05303 -0.00002 -0.00362 -0.00158 -0.00522 0.04781 D106 0.27324 -0.00002 -0.00797 -0.00224 -0.01020 0.26304 D107 1.99907 -0.00025 -0.01478 -0.00756 -0.02254 1.97653 D108 -1.14122 -0.00024 -0.00718 -0.00447 -0.01177 -1.15299 D109 1.61745 -0.00003 -0.00662 -0.00616 -0.01262 1.60484 D110 1.83766 -0.00003 -0.01097 -0.00683 -0.01760 1.82007 D111 -2.71969 -0.00026 -0.01778 -0.01214 -0.02994 -2.74963 D112 0.42320 -0.00025 -0.01018 -0.00905 -0.01916 0.40404 D113 -2.61210 0.00019 -0.00949 -0.00429 -0.01372 -2.62582 D114 -2.39189 0.00019 -0.01384 -0.00495 -0.01870 -2.41059 D115 -0.66606 -0.00004 -0.02065 -0.01027 -0.03104 -0.69710 D116 2.47683 -0.00002 -0.01305 -0.00717 -0.02026 2.45657 D117 0.07456 -0.00002 -0.00552 -0.00203 -0.00761 0.06695 D118 0.34743 -0.00010 -0.01238 -0.00371 -0.01614 0.33129 D119 2.42568 -0.00036 -0.01483 -0.00651 -0.02135 2.40434 D120 -0.72346 -0.00011 -0.00402 -0.00475 -0.00872 -0.73218 D121 -0.40824 -0.00001 -0.00897 -0.00557 -0.01439 -0.42264 D122 -0.13537 -0.00009 -0.01583 -0.00725 -0.02292 -0.15829 D123 1.94288 -0.00035 -0.01828 -0.01005 -0.02813 1.91475 D124 -1.20627 -0.00010 -0.00747 -0.00828 -0.01550 -1.22177 D125 0.80092 0.00016 -0.00507 0.00027 -0.00497 0.79595 D126 1.07379 0.00008 -0.01193 -0.00140 -0.01350 1.06030 D127 -3.13114 -0.00018 -0.01438 -0.00421 -0.01870 3.13334 D128 0.00290 0.00007 -0.00357 -0.00244 -0.00608 -0.00318 D129 -2.33932 0.00017 0.00279 0.00348 0.00625 -2.33307 D130 -2.06645 0.00009 -0.00407 0.00181 -0.00228 -2.06872 D131 0.01180 -0.00017 -0.00651 -0.00099 -0.00748 0.00432 D132 -3.13734 0.00008 0.00429 0.00077 0.00515 -3.13219 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.073632 0.001800 NO RMS Displacement 0.014370 0.001200 NO Predicted change in Energy=-1.255979D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728205 1.110078 0.276567 2 1 0 0.702912 1.013161 1.355580 3 1 0 1.187623 2.065883 0.045530 4 6 0 1.570543 0.011475 -0.332332 5 1 0 1.961350 0.220714 -1.313224 6 6 0 1.830963 -1.143458 0.242670 7 1 0 2.431362 -1.891156 -0.240400 8 1 0 1.451636 -1.388952 1.216569 9 6 0 -0.728851 1.111076 -0.275980 10 1 0 -0.702717 1.015112 -1.355116 11 1 0 -1.187622 2.067057 -0.044595 12 6 0 -1.572526 0.012387 0.331175 13 1 0 -1.966787 0.222450 1.310520 14 6 0 -1.829352 -1.143911 -0.242741 15 1 0 -2.430266 -1.891647 0.239612 16 1 0 -1.445737 -1.390650 -1.214645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083652 0.000000 3 H 1.085360 1.749113 0.000000 4 C 1.512356 2.145974 2.123676 0.000000 5 H 2.199784 3.055184 2.418577 1.076411 0.000000 6 C 2.509113 2.676204 3.279118 1.316175 2.073348 7 H 3.489328 3.737613 4.157740 2.090327 2.414925 8 H 2.766244 2.519931 3.657447 2.091513 3.041494 9 C 1.558308 2.172906 2.165155 2.549414 3.017582 10 H 2.172313 3.053468 2.576686 2.687208 2.780301 11 H 2.165490 2.577849 2.376954 3.451910 3.864508 12 C 2.549759 2.688600 3.452081 3.212340 3.903297 13 H 3.019921 2.784699 3.866361 3.905916 4.723801 14 C 3.448369 3.690522 4.414523 3.591968 4.168640 15 H 4.357483 4.415891 5.365522 4.467154 5.114652 16 H 3.633646 4.123234 4.524406 3.441276 3.770206 6 7 8 9 10 6 C 0.000000 7 H 1.073727 0.000000 8 H 1.073608 1.826152 0.000000 9 C 3.450300 4.359084 3.637632 0.000000 10 H 3.692138 4.417176 4.127266 1.083710 0.000000 11 H 4.416082 5.366828 4.527716 1.085315 1.749053 12 C 3.595490 4.470044 3.448656 1.512462 2.146067 13 H 4.174795 5.120195 3.780351 2.199801 3.054800 14 C 3.692362 4.325745 3.599238 2.509417 2.677325 15 H 4.326416 4.885268 4.034391 3.489555 3.738561 16 H 3.594668 4.028841 3.782272 2.766524 2.521806 11 12 13 14 15 11 H 0.000000 12 C 2.123917 0.000000 13 H 2.417852 1.076422 0.000000 14 C 3.280457 1.316193 2.073271 0.000000 15 H 4.158879 2.090322 2.414759 1.073718 0.000000 16 H 3.659424 2.091447 3.041389 1.073610 1.826242 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 -0.729620 1.115270 -0.270777 2 1 0 -0.712774 1.018549 -1.349972 3 1 0 -1.186539 2.071360 -0.035996 4 6 0 -1.567999 0.017154 0.344431 5 1 0 -1.951028 0.226479 1.328367 6 6 0 -1.833710 -1.137477 -0.228756 7 1 0 -2.430881 -1.884838 0.258816 8 1 0 -1.462132 -1.383050 -1.205617 9 6 0 0.731683 1.115107 0.270443 10 1 0 0.713856 1.018948 1.349731 11 1 0 1.189334 2.070803 0.035688 12 6 0 1.569824 0.015931 -0.343456 13 1 0 1.956623 0.225904 -1.325791 14 6 0 1.830262 -1.140667 0.228226 15 1 0 2.426873 -1.888739 -0.258922 16 1 0 1.454025 -1.387322 1.203031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1045257 2.5743809 1.9211519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7346900751 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690099850 A.U. after 9 cycles Convg = 0.9003D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001476257 -0.000604028 -0.000009810 2 1 -0.000285042 -0.000507557 0.000268903 3 1 -0.000682213 0.000716433 0.000420421 4 6 -0.001946556 0.000520033 0.001778372 5 1 -0.000500396 -0.000532016 -0.000477053 6 6 0.000549437 0.000659261 -0.000700626 7 1 -0.000386204 -0.000289236 0.000131319 8 1 0.000339855 0.000052706 0.000289990 9 6 -0.001487942 -0.000705875 -0.000096785 10 1 0.000232735 -0.000497609 -0.000250052 11 1 0.000693643 0.000718819 -0.000388143 12 6 0.002013748 0.000520062 -0.001657857 13 1 0.000468550 -0.000521842 0.000457632 14 6 -0.000475783 0.000710545 0.000677428 15 1 0.000373458 -0.000285937 -0.000140299 16 1 -0.000383547 0.000046241 -0.000303440 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013748 RMS 0.000756308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000462409 RMS 0.000146204 Search for a local minimum. Step number 17 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 16 17 DE= -2.01D-04 DEPred=-1.26D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D+00 1.2380D+00 Trust test= 1.60D+00 RLast= 4.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00058 0.00568 0.01195 0.01571 0.01894 Eigenvalues --- 0.01975 0.02549 0.02775 0.03010 0.03189 Eigenvalues --- 0.03255 0.03729 0.03871 0.04142 0.04477 Eigenvalues --- 0.05083 0.05105 0.05224 0.06181 0.06448 Eigenvalues --- 0.07295 0.08061 0.08212 0.08593 0.09203 Eigenvalues --- 0.10517 0.10845 0.11904 0.20243 0.21019 Eigenvalues --- 0.23362 0.24258 0.25385 0.26483 0.28510 Eigenvalues --- 0.29592 0.30929 0.31911 0.34355 0.36483 Eigenvalues --- 0.36510 0.43263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.19740225D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.78126 -2.75513 0.69443 0.56863 -0.28919 Iteration 1 RMS(Cart)= 0.01266792 RMS(Int)= 0.00030212 Iteration 2 RMS(Cart)= 0.00013676 RMS(Int)= 0.00020967 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020967 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04780 -0.00002 0.00064 -0.00035 0.00049 2.04830 R2 2.05103 0.00015 0.00121 -0.00067 0.00075 2.05178 R3 2.85794 -0.00044 -0.00491 -0.00093 -0.00547 2.85247 R4 2.94477 0.00022 0.00730 -0.00331 0.00384 2.94862 R5 4.10508 0.00017 0.00262 0.00038 0.00284 4.10792 R6 4.09218 -0.00002 0.00315 -0.00392 -0.00074 4.09144 R7 4.81835 -0.00027 -0.00053 -0.00834 -0.00892 4.80943 R8 4.10620 0.00017 0.00291 0.00024 0.00298 4.10918 R9 5.08072 -0.00020 -0.02848 -0.01128 -0.03976 5.04096 R10 4.09155 -0.00002 0.00290 -0.00379 -0.00086 4.09069 R11 2.03412 0.00015 -0.00001 0.00057 0.00056 2.03469 R12 2.48721 -0.00026 -0.00113 0.00102 -0.00017 2.48704 R13 4.81769 -0.00026 -0.00045 -0.00828 -0.00877 4.80893 R14 5.07809 -0.00018 -0.02868 -0.01107 -0.03976 5.03833 R15 6.78784 -0.00046 0.05589 -0.00805 0.04777 6.83560 R16 6.50307 -0.00012 0.06971 -0.00021 0.06914 6.57220 R17 2.02905 -0.00003 0.00150 -0.00170 0.00002 2.02907 R18 2.02883 0.00002 -0.00088 0.00124 0.00042 2.02925 R19 6.79449 -0.00045 0.05637 -0.00807 0.04823 6.84272 R20 6.97755 -0.00004 0.08491 -0.00810 0.07712 7.05467 R21 8.17574 -0.00010 0.08473 -0.01565 0.06896 8.24471 R22 6.79294 0.00026 0.09146 0.00091 0.09260 6.88553 R23 8.17447 -0.00010 0.08491 -0.01563 0.06916 8.24364 R24 6.51702 -0.00011 0.07022 -0.00051 0.06934 6.58635 R25 6.80157 0.00025 0.09123 0.00067 0.09214 6.89371 R26 2.04792 -0.00004 0.00060 -0.00032 0.00046 2.04838 R27 2.05095 0.00016 0.00123 -0.00066 0.00077 2.05172 R28 2.85814 -0.00046 -0.00505 -0.00096 -0.00567 2.85247 R29 2.03414 0.00014 0.00000 0.00053 0.00054 2.03468 R30 2.48724 -0.00027 -0.00111 0.00093 -0.00026 2.48699 R31 2.02903 -0.00003 0.00145 -0.00167 0.00001 2.02904 R32 2.02883 0.00001 -0.00087 0.00124 0.00043 2.02926 A1 1.87611 0.00003 -0.00049 0.00137 0.00059 1.87670 A2 1.92722 -0.00016 0.00123 -0.00163 -0.00032 1.92690 A3 2.38711 -0.00007 -0.00679 0.00065 -0.00670 2.38041 A4 1.73812 0.00011 0.01419 0.00507 0.01951 1.75764 A5 1.89468 0.00042 0.00704 0.00120 0.00851 1.90319 A6 1.72888 -0.00004 0.01379 0.00305 0.01714 1.74603 A7 1.52452 -0.00043 -0.01656 -0.00185 -0.01832 1.50620 A8 2.44281 -0.00030 -0.01228 0.00019 -0.01268 2.43013 A9 2.42503 0.00001 -0.00830 -0.00339 -0.01233 2.41269 A10 1.77059 -0.00013 0.01480 -0.00051 0.01438 1.78497 A11 0.83004 0.00002 -0.00046 0.00063 0.00017 0.83021 A12 0.93091 -0.00014 -0.00065 0.00035 -0.00014 0.93076 A13 0.92119 0.00012 0.00147 0.00164 0.00327 0.92446 A14 2.01296 -0.00004 0.00428 -0.00008 0.00445 2.01741 A15 2.17942 0.00020 -0.00068 -0.00140 -0.00195 2.17746 A16 1.26236 0.00010 -0.01322 0.00052 -0.01292 1.24943 A17 1.48169 0.00010 -0.01354 0.00082 -0.01295 1.46875 A18 2.09075 -0.00017 -0.00365 0.00146 -0.00265 2.08811 A19 1.83771 -0.00009 -0.01078 -0.00434 -0.01495 1.82276 A20 1.45826 -0.00010 -0.01184 -0.00477 -0.01639 1.44187 A21 2.01408 -0.00016 -0.00834 -0.00396 -0.01210 2.00198 A22 1.73533 -0.00020 -0.00515 -0.00456 -0.00952 1.72581 A23 2.14990 0.00019 0.00910 0.00077 0.00986 2.15977 A24 2.29347 0.00011 0.00260 -0.00087 0.00146 2.29493 A25 0.77343 -0.00002 -0.00940 0.00077 -0.00877 0.76466 A26 0.91582 -0.00003 -0.01216 0.00024 -0.01205 0.90378 A27 0.83512 -0.00006 -0.00899 -0.00025 -0.00930 0.82581 A28 0.81359 -0.00010 -0.01307 -0.00152 -0.01465 0.79894 A29 2.12367 0.00015 0.00203 0.00043 0.00302 2.12670 A30 2.12591 -0.00006 -0.00218 0.00095 -0.00127 2.12464 A31 1.09434 -0.00017 -0.00941 -0.00061 -0.00993 1.08442 A32 1.52734 -0.00016 -0.01216 0.00055 -0.01158 1.51576 A33 2.03359 -0.00009 0.00026 -0.00138 -0.00179 2.03181 A34 2.44067 -0.00006 -0.00483 -0.00379 -0.00861 2.43206 A35 2.01529 -0.00004 0.00368 -0.00465 -0.00115 2.01414 A36 1.85400 -0.00002 0.00145 -0.00450 -0.00274 1.85126 A37 1.17353 0.00014 0.00479 0.00364 0.00861 1.18214 A38 1.60077 0.00014 0.00046 0.00470 0.00513 1.60590 A39 0.50178 -0.00001 -0.00579 0.00117 -0.00456 0.49722 A40 0.59029 -0.00004 -0.00726 0.00079 -0.00646 0.58382 A41 0.42754 0.00000 -0.00480 0.00109 -0.00358 0.42396 A42 0.83002 0.00002 -0.00039 0.00060 0.00022 0.83024 A43 0.93087 -0.00013 -0.00072 0.00038 -0.00017 0.93070 A44 2.38593 -0.00005 -0.00701 0.00076 -0.00680 2.37913 A45 1.72960 -0.00005 0.01406 0.00293 0.01729 1.74689 A46 0.92122 0.00012 0.00150 0.00161 0.00330 0.92451 A47 1.73713 0.00013 0.01391 0.00519 0.01935 1.75648 A48 1.52484 -0.00043 -0.01645 -0.00191 -0.01827 1.50657 A49 2.42566 0.00001 -0.00819 -0.00345 -0.01227 2.41339 A50 2.44321 -0.00031 -0.01217 0.00010 -0.01263 2.43058 A51 1.77079 -0.00013 0.01482 -0.00052 0.01438 1.78517 A52 1.87600 0.00003 -0.00072 0.00142 0.00043 1.87643 A53 1.92716 -0.00016 0.00144 -0.00169 -0.00018 1.92697 A54 1.89492 0.00042 0.00703 0.00124 0.00853 1.90346 A55 0.77234 -0.00001 -0.00937 0.00081 -0.00869 0.76365 A56 0.91368 -0.00002 -0.01199 0.00029 -0.01185 0.90184 A57 1.84001 -0.00008 -0.01091 -0.00429 -0.01502 1.82499 A58 2.14711 0.00019 0.00885 0.00079 0.00964 2.15676 A59 0.83376 -0.00005 -0.00895 -0.00017 -0.00919 0.82457 A60 0.81107 -0.00009 -0.01286 -0.00143 -0.01436 0.79671 A61 1.46127 -0.00010 -0.01196 -0.00475 -0.01648 1.44479 A62 2.28934 0.00012 0.00242 -0.00076 0.00140 2.29074 A63 1.26150 0.00011 -0.01322 0.00056 -0.01289 1.24862 A64 2.01733 -0.00016 -0.00844 -0.00395 -0.01219 2.00514 A65 1.47976 0.00011 -0.01340 0.00087 -0.01279 1.46697 A66 1.73848 -0.00019 -0.00516 -0.00456 -0.00952 1.72896 A67 2.01283 -0.00003 0.00427 0.00002 0.00456 2.01739 A68 2.17971 0.00020 -0.00101 -0.00147 -0.00236 2.17736 A69 2.09058 -0.00017 -0.00335 0.00142 -0.00237 2.08821 A70 0.50180 -0.00001 -0.00583 0.00118 -0.00459 0.49721 A71 0.59021 -0.00003 -0.00722 0.00079 -0.00643 0.58379 A72 1.09685 -0.00017 -0.00922 -0.00062 -0.00975 1.08710 A73 2.44174 -0.00006 -0.00492 -0.00380 -0.00871 2.43303 A74 0.42786 0.00000 -0.00483 0.00109 -0.00361 0.42425 A75 1.53011 -0.00015 -0.01199 0.00054 -0.01142 1.51869 A76 2.01607 -0.00004 0.00359 -0.00467 -0.00127 2.01480 A77 1.16891 0.00015 0.00495 0.00376 0.00886 1.17778 A78 1.85523 -0.00002 0.00131 -0.00451 -0.00289 1.85235 A79 1.59647 0.00015 0.00057 0.00482 0.00535 1.60183 A80 2.12365 0.00015 0.00210 0.00043 0.00309 2.12674 A81 2.12576 -0.00006 -0.00237 0.00107 -0.00131 2.12446 A82 2.03376 -0.00009 0.00036 -0.00150 -0.00181 2.03195 D1 -2.75314 -0.00019 -0.02983 -0.00733 -0.03724 -2.79038 D2 0.39940 -0.00028 -0.02249 -0.00395 -0.02628 0.37312 D3 1.60466 -0.00006 -0.01480 -0.00312 -0.01787 1.58679 D4 1.81915 -0.00002 -0.01789 -0.00266 -0.02049 1.79866 D5 -0.70059 0.00000 -0.02562 -0.00589 -0.03160 -0.73219 D6 2.45195 -0.00009 -0.01828 -0.00251 -0.02064 2.43131 D7 -2.62598 0.00014 -0.01059 -0.00168 -0.01223 -2.63821 D8 -2.41148 0.00017 -0.01368 -0.00123 -0.01485 -2.42634 D9 1.18658 -0.00015 -0.05007 -0.00991 -0.05995 1.12664 D10 -1.94406 -0.00024 -0.04274 -0.00652 -0.04899 -1.99304 D11 -0.73880 -0.00002 -0.03504 -0.00569 -0.04058 -0.77938 D12 -0.52431 0.00002 -0.03813 -0.00524 -0.04320 -0.56751 D13 1.97192 -0.00014 -0.01973 -0.00484 -0.02469 1.94723 D14 -1.15872 -0.00023 -0.01239 -0.00146 -0.01373 -1.17245 D15 0.04653 -0.00001 -0.00470 -0.00063 -0.00532 0.04121 D16 0.26102 0.00003 -0.00779 -0.00017 -0.00794 0.25308 D17 2.81785 0.00016 0.02848 0.00303 0.03134 2.84919 D18 -3.10421 0.00021 0.02968 0.00405 0.03357 -3.07063 D19 -1.52760 0.00002 0.02845 0.00153 0.02981 -1.49779 D20 2.26772 0.00018 0.03869 0.00411 0.04286 2.31059 D21 0.40537 -0.00003 0.00303 0.00102 0.00393 0.40930 D22 0.76650 0.00002 0.00423 0.00204 0.00617 0.77267 D23 2.34311 -0.00017 0.00300 -0.00048 0.00240 2.34551 D24 -0.14476 -0.00001 0.01324 0.00210 0.01546 -0.12930 D25 1.86682 0.00000 -0.02434 -0.00449 -0.02884 1.83798 D26 2.22795 0.00004 -0.02315 -0.00347 -0.02660 2.20135 D27 -2.47862 -0.00014 -0.02437 -0.00599 -0.03037 -2.50899 D28 1.31669 0.00002 -0.01414 -0.00341 -0.01731 1.29938 D29 2.92433 0.00004 -0.02527 -0.00452 -0.02995 2.89438 D30 -2.99773 0.00008 -0.02408 -0.00350 -0.02771 -3.02544 D31 -1.42112 -0.00011 -0.02530 -0.00602 -0.03147 -1.45259 D32 2.37420 0.00005 -0.01506 -0.00343 -0.01842 2.35578 D33 2.40794 0.00000 0.02846 0.00555 0.03399 2.44194 D34 3.13425 0.00008 -0.01070 -0.00422 -0.01504 3.11921 D35 -0.00309 0.00011 -0.00573 -0.00365 -0.00934 -0.01244 D36 0.79904 0.00023 -0.00126 0.00052 -0.00089 0.79815 D37 1.06402 0.00019 -0.00767 0.00090 -0.00665 1.05737 D38 0.00406 -0.00001 -0.00298 -0.00069 -0.00370 0.00036 D39 -3.13328 0.00001 0.00200 -0.00011 0.00199 -3.13129 D40 -2.33115 0.00014 0.00647 0.00406 0.01044 -2.32071 D41 -2.06617 0.00010 0.00006 0.00443 0.00469 -2.06148 D42 2.40420 -0.00015 -0.01619 -0.00570 -0.02189 2.38231 D43 -0.73314 -0.00012 -0.01121 -0.00513 -0.01619 -0.74933 D44 0.06899 0.00000 -0.00674 -0.00096 -0.00774 0.06125 D45 0.33397 -0.00004 -0.01315 -0.00058 -0.01350 0.32047 D46 1.91361 -0.00026 -0.02397 -0.00755 -0.03174 1.88187 D47 -1.22373 -0.00023 -0.01899 -0.00697 -0.02604 -1.24977 D48 -0.42160 -0.00011 -0.01452 -0.00280 -0.01759 -0.43919 D49 -0.15662 -0.00015 -0.02093 -0.00243 -0.02334 -0.17996 D50 -2.48164 -0.00014 -0.02421 -0.00590 -0.03010 -2.51174 D51 -1.42416 -0.00011 -0.02503 -0.00596 -0.03114 -1.45530 D52 -1.52970 0.00002 0.02890 0.00154 0.03025 -1.49945 D53 2.33939 -0.00017 0.00316 -0.00037 0.00268 2.34207 D54 1.31302 0.00002 -0.01387 -0.00326 -0.01688 1.29613 D55 2.37049 0.00006 -0.01469 -0.00332 -0.01792 2.35257 D56 2.26496 0.00019 0.03924 0.00418 0.04347 2.30842 D57 -0.14915 0.00000 0.01350 0.00227 0.01590 -0.13325 D58 1.86631 0.00000 -0.02418 -0.00446 -0.02863 1.83768 D59 2.92379 0.00003 -0.02500 -0.00452 -0.02967 2.89412 D60 2.81825 0.00016 0.02893 0.00299 0.03172 2.84997 D61 0.40415 -0.00002 0.00319 0.00107 0.00415 0.40830 D62 2.22667 0.00005 -0.02284 -0.00341 -0.02623 2.20044 D63 -2.99904 0.00008 -0.02366 -0.00347 -0.02726 -3.02630 D64 -3.10457 0.00021 0.03027 0.00403 0.03413 -3.07045 D65 0.76451 0.00002 0.00453 0.00212 0.00655 0.77106 D66 0.49983 0.00003 -0.01806 -0.00471 -0.02266 0.47717 D67 -2.66732 -0.00009 0.00118 0.00108 0.00254 -2.66478 D68 -1.84135 -0.00004 0.00144 0.00209 0.00363 -1.83772 D69 -0.09942 0.00000 0.00991 0.00152 0.01137 -0.08805 D70 -1.98236 -0.00007 0.01431 0.00092 0.01554 -1.96681 D71 1.69191 -0.00011 -0.00040 0.00032 0.00034 1.69225 D72 2.51787 -0.00007 -0.00013 0.00133 0.00143 2.51931 D73 -2.02338 -0.00003 0.00833 0.00076 0.00918 -2.01420 D74 2.37687 -0.00009 0.01273 0.00016 0.01335 2.39022 D75 -3.08888 -0.00008 -0.01306 -0.00171 -0.01450 -3.10337 D76 -2.26291 -0.00004 -0.01280 -0.00071 -0.01340 -2.27631 D77 -0.52098 0.00000 -0.00433 -0.00128 -0.00566 -0.52664 D78 -2.40392 -0.00007 0.00007 -0.00188 -0.00149 -2.40541 D79 2.62236 -0.00013 -0.02122 -0.00296 -0.02401 2.59835 D80 -2.83485 -0.00009 -0.02096 -0.00195 -0.02292 -2.85777 D81 -1.09293 -0.00005 -0.01249 -0.00252 -0.01517 -1.10810 D82 -2.97586 -0.00011 -0.00809 -0.00312 -0.01101 -2.98687 D83 -0.52336 0.00000 -0.00424 -0.00119 -0.00547 -0.52883 D84 -1.09575 -0.00005 -0.01241 -0.00240 -0.01496 -1.11071 D85 -0.10228 0.00000 0.01010 0.00163 0.01169 -0.09059 D86 -2.02523 -0.00003 0.00853 0.00075 0.00938 -2.01584 D87 -2.40380 -0.00006 0.00043 -0.00183 -0.00108 -2.40488 D88 -2.97618 -0.00011 -0.00774 -0.00304 -0.01057 -2.98676 D89 -1.98272 -0.00006 0.01477 0.00100 0.01608 -1.96664 D90 2.37752 -0.00010 0.01320 0.00011 0.01377 2.39129 D91 -3.08980 -0.00008 -0.01287 -0.00166 -0.01425 -3.10404 D92 2.62100 -0.00013 -0.02103 -0.00287 -0.02374 2.59726 D93 -2.66872 -0.00008 0.00148 0.00116 0.00292 -2.66580 D94 1.69152 -0.00011 -0.00009 0.00028 0.00061 1.69213 D95 -2.26459 -0.00004 -0.01250 -0.00065 -0.01305 -2.27764 D96 -2.83698 -0.00008 -0.02067 -0.00186 -0.02254 -2.85952 D97 -1.84351 -0.00003 0.00184 0.00217 0.00411 -1.83940 D98 2.51673 -0.00007 0.00027 0.00129 0.00180 2.51853 D99 1.68239 -0.00011 -0.00976 0.00041 -0.00923 1.67316 D100 1.44319 0.00005 0.00897 -0.00211 0.00680 1.44999 D101 -0.73732 -0.00003 -0.03522 -0.00574 -0.04077 -0.77809 D102 -0.52209 0.00001 -0.03846 -0.00530 -0.04355 -0.56564 D103 1.19140 -0.00015 -0.05034 -0.00994 -0.06023 1.13117 D104 -1.93812 -0.00025 -0.04284 -0.00668 -0.04921 -1.98732 D105 0.04781 -0.00001 -0.00479 -0.00068 -0.00547 0.04234 D106 0.26304 0.00002 -0.00803 -0.00024 -0.00825 0.25479 D107 1.97653 -0.00014 -0.01991 -0.00489 -0.02493 1.95160 D108 -1.15299 -0.00024 -0.01240 -0.00162 -0.01391 -1.16689 D109 1.60484 -0.00005 -0.01499 -0.00311 -0.01805 1.58678 D110 1.82007 -0.00002 -0.01823 -0.00267 -0.02084 1.79923 D111 -2.74963 -0.00018 -0.03011 -0.00731 -0.03752 -2.78714 D112 0.40404 -0.00028 -0.02261 -0.00404 -0.02649 0.37755 D113 -2.62582 0.00014 -0.01093 -0.00162 -0.01252 -2.63834 D114 -2.41059 0.00018 -0.01418 -0.00118 -0.01531 -2.42590 D115 -0.69710 0.00002 -0.02605 -0.00582 -0.03199 -0.72908 D116 2.45657 -0.00008 -0.01855 -0.00256 -0.02096 2.43561 D117 0.06695 0.00001 -0.00660 -0.00088 -0.00753 0.05942 D118 0.33129 -0.00003 -0.01308 -0.00049 -0.01333 0.31796 D119 2.40434 -0.00014 -0.01610 -0.00565 -0.02175 2.38259 D120 -0.73218 -0.00013 -0.01150 -0.00512 -0.01647 -0.74865 D121 -0.42264 -0.00011 -0.01421 -0.00271 -0.01718 -0.43982 D122 -0.15829 -0.00015 -0.02068 -0.00232 -0.02299 -0.18128 D123 1.91475 -0.00025 -0.02371 -0.00748 -0.03141 1.88334 D124 -1.22177 -0.00024 -0.01910 -0.00695 -0.02613 -1.24789 D125 0.79595 0.00024 -0.00121 0.00062 -0.00075 0.79520 D126 1.06030 0.00020 -0.00769 0.00101 -0.00656 1.05374 D127 3.13334 0.00009 -0.01071 -0.00415 -0.01498 3.11836 D128 -0.00318 0.00010 -0.00611 -0.00362 -0.00970 -0.01288 D129 -2.33307 0.00013 0.00670 0.00403 0.01065 -2.32242 D130 -2.06872 0.00009 0.00022 0.00443 0.00484 -2.06388 D131 0.00432 -0.00001 -0.00280 -0.00073 -0.00358 0.00074 D132 -3.13219 0.00000 0.00181 -0.00021 0.00170 -3.13049 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.071108 0.001800 NO RMS Displacement 0.012715 0.001200 NO Predicted change in Energy=-6.277957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724924 1.101314 0.287658 2 1 0 0.683990 0.981813 1.364183 3 1 0 1.176301 2.067319 0.082830 4 6 0 1.576524 0.018827 -0.329975 5 1 0 1.954250 0.230036 -1.315884 6 6 0 1.852082 -1.135412 0.239132 7 1 0 2.447779 -1.881515 -0.252181 8 1 0 1.485146 -1.384851 1.217015 9 6 0 -0.725717 1.102211 -0.287063 10 1 0 -0.683860 0.983489 -1.363683 11 1 0 -1.176524 2.068443 -0.082223 12 6 0 -1.578528 0.019820 0.329068 13 1 0 -1.959549 0.231893 1.313519 14 6 0 -1.850320 -1.135708 -0.239167 15 1 0 -2.446453 -1.882025 0.251255 16 1 0 -1.479308 -1.386032 -1.215290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083911 0.000000 3 H 1.085754 1.750017 0.000000 4 C 1.509461 2.143393 2.127653 0.000000 5 H 2.200390 3.059655 2.436640 1.076709 0.000000 6 C 2.505152 2.666987 3.276980 1.316086 2.071947 7 H 3.486678 3.731251 4.161992 2.091993 2.415302 8 H 2.760917 2.502920 3.646812 2.090894 3.040312 9 C 1.560340 2.174484 2.164700 2.544774 3.000230 10 H 2.173818 3.051602 2.593702 2.666170 2.744012 11 H 2.165099 2.595066 2.358608 3.441160 3.834502 12 C 2.545041 2.667560 3.441216 3.223149 3.902637 13 H 3.002445 2.748316 3.836266 3.905160 4.715038 14 C 3.451622 3.671152 4.418541 3.617244 4.183220 15 H 4.354224 4.386325 5.361906 4.487250 5.126686 16 H 3.647517 4.115851 4.545658 3.477861 3.796197 6 7 8 9 10 6 C 0.000000 7 H 1.073738 0.000000 8 H 1.073832 1.825342 0.000000 9 C 3.453821 4.356020 3.651799 0.000000 10 H 3.672841 4.387579 4.119906 1.083955 0.000000 11 H 4.420454 5.363452 4.549478 1.085722 1.749852 12 C 3.621013 4.490442 3.485347 1.509461 2.143477 13 H 4.189553 5.132489 3.806455 2.200376 3.059361 14 C 3.733169 4.362345 3.647996 2.505056 2.667613 15 H 4.362910 4.920056 4.078891 3.486600 3.731746 16 H 3.643668 4.073707 3.834592 2.760590 2.503874 11 12 13 14 15 11 H 0.000000 12 C 2.127822 0.000000 13 H 2.436009 1.076706 0.000000 14 C 3.277990 1.316057 2.071979 0.000000 15 H 4.162947 2.091976 2.415395 1.073721 0.000000 16 H 3.648139 2.090767 3.040261 1.073838 1.825413 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 0.726813 -1.105102 -0.280672 2 1 0 0.696102 -0.985780 -1.357558 3 1 0 1.175473 -2.071426 -0.071425 4 6 0 1.573429 -0.023172 0.344740 5 1 0 1.941696 -0.234489 1.334198 6 6 0 1.855249 1.130735 -0.221968 7 1 0 2.446894 1.876460 0.274786 8 1 0 1.497727 1.380275 -1.203306 9 6 0 -0.729170 -1.104731 0.280378 10 1 0 -0.697347 -0.985831 1.357322 11 1 0 -1.178801 -2.070644 0.071489 12 6 0 -1.575283 -0.021782 -0.343951 13 1 0 -1.947197 -0.233745 -1.331903 14 6 0 -1.851487 1.134073 0.221484 15 1 0 -2.442385 1.880768 -0.274665 16 1 0 -1.489473 1.384293 1.201006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1543297 2.5413052 1.9117582 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6391936936 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690261473 A.U. after 13 cycles Convg = 0.1862D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341408 0.000858727 0.000004474 2 1 -0.000189524 -0.000236462 0.000070207 3 1 -0.000047886 0.000014296 0.000270053 4 6 -0.001280467 -0.000823447 0.000958909 5 1 -0.000630976 -0.000032922 -0.000220826 6 6 0.000107895 0.000100248 -0.000247756 7 1 -0.000019161 0.000107349 0.000104943 8 1 0.000322049 0.000038277 0.000222226 9 6 -0.000330422 0.000829400 -0.000101484 10 1 0.000129382 -0.000246297 -0.000060284 11 1 0.000073911 0.000019870 -0.000225653 12 6 0.001372687 -0.000812642 -0.000864508 13 1 0.000597005 -0.000034474 0.000207046 14 6 -0.000099864 0.000090476 0.000215620 15 1 0.000007655 0.000100926 -0.000108462 16 1 -0.000353693 0.000026677 -0.000224505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372687 RMS 0.000453515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000353503 RMS 0.000100715 Search for a local minimum. Step number 18 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 17 18 DE= -1.62D-04 DEPred=-6.28D-05 R= 2.57D+00 SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D+00 1.0599D+00 Trust test= 2.57D+00 RLast= 3.53D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00061 0.00411 0.01096 0.01584 0.01842 Eigenvalues --- 0.01998 0.02545 0.02794 0.02850 0.03060 Eigenvalues --- 0.03250 0.03645 0.03863 0.04132 0.04517 Eigenvalues --- 0.05062 0.05109 0.05240 0.05984 0.06497 Eigenvalues --- 0.07303 0.08116 0.08184 0.08885 0.08968 Eigenvalues --- 0.09237 0.10718 0.11077 0.20622 0.20761 Eigenvalues --- 0.23309 0.24244 0.24985 0.26551 0.28588 Eigenvalues --- 0.29724 0.30990 0.31950 0.34307 0.36483 Eigenvalues --- 0.36525 0.43037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.14232856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73650 -1.03140 0.19792 0.13329 -0.03630 Iteration 1 RMS(Cart)= 0.00565847 RMS(Int)= 0.00007771 Iteration 2 RMS(Cart)= 0.00003221 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04830 -0.00004 0.00054 -0.00031 0.00019 2.04849 R2 2.05178 0.00000 0.00050 -0.00038 0.00007 2.05185 R3 2.85247 0.00007 -0.00389 0.00043 -0.00352 2.84895 R4 2.94862 -0.00003 -0.00010 -0.00006 -0.00009 2.94853 R5 4.10792 0.00007 0.00006 0.00023 0.00039 4.10831 R6 4.09144 -0.00007 -0.00327 0.00114 -0.00213 4.08931 R7 4.80943 -0.00016 -0.01023 -0.00242 -0.01266 4.79676 R8 4.10918 0.00006 -0.00010 0.00004 0.00004 4.10922 R9 5.04096 -0.00009 -0.02282 -0.00501 -0.02788 5.01308 R10 4.09069 -0.00006 -0.00313 0.00128 -0.00185 4.08884 R11 2.03469 -0.00003 0.00051 -0.00038 0.00013 2.03482 R12 2.48704 -0.00010 -0.00022 -0.00047 -0.00066 2.48638 R13 4.80893 -0.00017 -0.01003 -0.00237 -0.01243 4.79650 R14 5.03833 -0.00008 -0.02226 -0.00468 -0.02698 5.01135 R15 6.83560 -0.00034 0.00179 -0.00145 0.00038 6.83598 R16 6.57220 -0.00005 0.01353 0.00458 0.01816 6.59037 R17 2.02907 -0.00007 -0.00008 -0.00030 -0.00033 2.02874 R18 2.02925 0.00002 0.00037 -0.00028 0.00019 2.02944 R19 6.84272 -0.00035 0.00197 -0.00170 0.00030 6.84303 R20 7.05467 -0.00006 0.01020 0.00236 0.01255 7.06721 R21 8.24471 -0.00007 0.00528 0.00044 0.00572 8.25043 R22 6.88553 0.00021 0.02207 0.00868 0.03065 6.91619 R23 8.24364 -0.00007 0.00528 0.00040 0.00568 8.24932 R24 6.58635 -0.00006 0.01331 0.00413 0.01748 6.60383 R25 6.89371 0.00021 0.02155 0.00854 0.02998 6.92370 R26 2.04838 -0.00006 0.00050 -0.00031 0.00015 2.04853 R27 2.05172 0.00002 0.00052 -0.00039 0.00009 2.05180 R28 2.85247 0.00007 -0.00403 0.00049 -0.00361 2.84886 R29 2.03468 -0.00003 0.00048 -0.00038 0.00010 2.03478 R30 2.48699 -0.00008 -0.00028 -0.00033 -0.00059 2.48640 R31 2.02904 -0.00007 -0.00008 -0.00027 -0.00030 2.02874 R32 2.02926 0.00001 0.00037 -0.00031 0.00017 2.02943 A1 1.87670 0.00001 0.00097 0.00030 0.00127 1.87797 A2 1.92690 -0.00015 -0.00048 -0.00066 -0.00121 1.92570 A3 2.38041 0.00002 -0.00312 -0.00059 -0.00372 2.37669 A4 1.75764 0.00014 0.00807 0.00174 0.00983 1.76747 A5 1.90319 0.00021 0.00660 0.00075 0.00736 1.91055 A6 1.74603 0.00006 0.00642 0.00250 0.00887 1.75489 A7 1.50620 -0.00007 -0.00885 0.00086 -0.00801 1.49819 A8 2.43013 0.00006 -0.00536 0.00153 -0.00372 2.42641 A9 2.41269 -0.00009 -0.00683 -0.00228 -0.00893 2.40377 A10 1.78497 -0.00024 0.00212 -0.00132 0.00077 1.78574 A11 0.83021 -0.00001 0.00085 -0.00017 0.00065 0.83086 A12 0.93076 -0.00003 0.00058 0.00015 0.00067 0.93143 A13 0.92446 0.00012 0.00330 0.00057 0.00384 0.92830 A14 2.01741 -0.00016 0.00345 -0.00216 0.00139 2.01880 A15 2.17746 0.00019 -0.00051 0.00053 -0.00007 2.17739 A16 1.24943 0.00015 -0.00189 0.00066 -0.00124 1.24819 A17 1.46875 0.00013 -0.00193 0.00047 -0.00147 1.46728 A18 2.08811 -0.00003 -0.00304 0.00162 -0.00142 2.08668 A19 1.82276 -0.00018 -0.00511 -0.00392 -0.00908 1.81369 A20 1.44187 -0.00017 -0.00651 -0.00401 -0.01063 1.43124 A21 2.00198 -0.00014 -0.00607 -0.00299 -0.00897 1.99301 A22 1.72581 -0.00016 -0.00652 -0.00288 -0.00928 1.71653 A23 2.15977 0.00022 0.00387 0.00200 0.00588 2.16564 A24 2.29493 0.00016 0.00039 0.00145 0.00190 2.29683 A25 0.76466 0.00010 -0.00135 0.00038 -0.00100 0.76366 A26 0.90378 0.00007 -0.00293 -0.00011 -0.00310 0.90068 A27 0.82581 0.00005 -0.00193 -0.00001 -0.00195 0.82387 A28 0.79894 0.00002 -0.00484 -0.00068 -0.00554 0.79340 A29 2.12670 0.00008 0.00262 -0.00142 0.00120 2.12789 A30 2.12464 -0.00004 -0.00092 0.00061 -0.00028 2.12436 A31 1.08442 -0.00013 -0.00366 -0.00132 -0.00493 1.07949 A32 1.51576 -0.00012 -0.00297 -0.00147 -0.00441 1.51135 A33 2.03181 -0.00004 -0.00173 0.00082 -0.00091 2.03090 A34 2.43206 0.00001 -0.00365 -0.00147 -0.00511 2.42695 A35 2.01414 0.00003 -0.00311 -0.00019 -0.00326 2.01088 A36 1.85126 0.00003 -0.00247 -0.00131 -0.00376 1.84750 A37 1.18214 0.00014 0.00569 0.00269 0.00835 1.19049 A38 1.60590 0.00014 0.00561 0.00294 0.00849 1.61439 A39 0.49722 -0.00001 0.00004 -0.00036 -0.00039 0.49683 A40 0.58382 -0.00001 -0.00112 -0.00029 -0.00150 0.58232 A41 0.42396 0.00000 -0.00001 0.00024 0.00015 0.42411 A42 0.83024 -0.00001 0.00088 -0.00019 0.00066 0.83090 A43 0.93070 -0.00002 0.00057 0.00016 0.00067 0.93137 A44 2.37913 0.00004 -0.00293 -0.00041 -0.00334 2.37579 A45 1.74689 0.00004 0.00632 0.00234 0.00862 1.75551 A46 0.92451 0.00012 0.00329 0.00054 0.00381 0.92832 A47 1.75648 0.00015 0.00819 0.00192 0.01013 1.76661 A48 1.50657 -0.00008 -0.00893 0.00079 -0.00815 1.49842 A49 2.41339 -0.00009 -0.00694 -0.00240 -0.00915 2.40424 A50 2.43058 0.00004 -0.00547 0.00143 -0.00391 2.42667 A51 1.78517 -0.00024 0.00208 -0.00136 0.00070 1.78587 A52 1.87643 0.00001 0.00090 0.00038 0.00128 1.87771 A53 1.92697 -0.00015 -0.00037 -0.00072 -0.00116 1.92582 A54 1.90346 0.00021 0.00658 0.00075 0.00733 1.91078 A55 0.76365 0.00010 -0.00127 0.00037 -0.00092 0.76273 A56 0.90184 0.00007 -0.00274 -0.00012 -0.00292 0.89892 A57 1.82499 -0.00018 -0.00506 -0.00386 -0.00896 1.81603 A58 2.15676 0.00022 0.00378 0.00206 0.00586 2.16262 A59 0.82457 0.00005 -0.00182 0.00001 -0.00181 0.82276 A60 0.79671 0.00003 -0.00461 -0.00067 -0.00530 0.79141 A61 1.44479 -0.00017 -0.00651 -0.00398 -0.01060 1.43419 A62 2.29074 0.00017 0.00045 0.00155 0.00207 2.29281 A63 1.24862 0.00014 -0.00182 0.00068 -0.00116 1.24746 A64 2.00514 -0.00013 -0.00602 -0.00296 -0.00888 1.99626 A65 1.46697 0.00013 -0.00176 0.00049 -0.00128 1.46569 A66 1.72896 -0.00015 -0.00640 -0.00287 -0.00915 1.71981 A67 2.01739 -0.00015 0.00358 -0.00210 0.00159 2.01898 A68 2.17736 0.00019 -0.00081 0.00055 -0.00035 2.17700 A69 2.08821 -0.00004 -0.00287 0.00154 -0.00133 2.08688 A70 0.49721 -0.00001 0.00004 -0.00038 -0.00041 0.49680 A71 0.58379 -0.00002 -0.00110 -0.00033 -0.00151 0.58227 A72 1.08710 -0.00013 -0.00359 -0.00141 -0.00495 1.08215 A73 2.43303 0.00002 -0.00364 -0.00148 -0.00512 2.42791 A74 0.42425 0.00000 -0.00002 0.00025 0.00014 0.42439 A75 1.51869 -0.00013 -0.00290 -0.00157 -0.00445 1.51424 A76 2.01480 0.00003 -0.00312 -0.00018 -0.00325 2.01155 A77 1.17778 0.00014 0.00596 0.00276 0.00868 1.18646 A78 1.85235 0.00003 -0.00249 -0.00129 -0.00375 1.84859 A79 1.60183 0.00014 0.00587 0.00301 0.00881 1.61064 A80 2.12674 0.00009 0.00265 -0.00142 0.00123 2.12797 A81 2.12446 -0.00005 -0.00089 0.00068 -0.00018 2.12428 A82 2.03195 -0.00003 -0.00179 0.00074 -0.00105 2.03090 D1 -2.79038 -0.00014 -0.01700 -0.00486 -0.02187 -2.81225 D2 0.37312 -0.00024 -0.01244 -0.00457 -0.01702 0.35610 D3 1.58679 -0.00007 -0.00886 -0.00215 -0.01103 1.57576 D4 1.79866 -0.00003 -0.00877 -0.00198 -0.01081 1.78785 D5 -0.73219 -0.00009 -0.01214 -0.00442 -0.01656 -0.74876 D6 2.43131 -0.00019 -0.00757 -0.00414 -0.01172 2.41959 D7 -2.63821 -0.00002 -0.00400 -0.00172 -0.00572 -2.64394 D8 -2.42634 0.00001 -0.00391 -0.00154 -0.00551 -2.43185 D9 1.12664 0.00000 -0.02293 -0.00363 -0.02661 1.10002 D10 -1.99304 -0.00010 -0.01836 -0.00335 -0.02177 -2.01481 D11 -0.77938 0.00007 -0.01479 -0.00093 -0.01577 -0.79515 D12 -0.56751 0.00011 -0.01469 -0.00075 -0.01556 -0.58307 D13 1.94723 -0.00006 -0.01006 -0.00272 -0.01277 1.93446 D14 -1.17245 -0.00016 -0.00549 -0.00244 -0.00792 -1.18038 D15 0.04121 0.00001 -0.00192 -0.00002 -0.00193 0.03928 D16 0.25308 0.00005 -0.00183 0.00016 -0.00171 0.25137 D17 2.84919 0.00000 0.01207 0.00175 0.01387 2.86306 D18 -3.07063 0.00001 0.01375 0.00206 0.01580 -3.05484 D19 -1.49779 -0.00003 0.00895 0.00134 0.01024 -1.48754 D20 2.31059 0.00000 0.01632 0.00147 0.01773 2.32831 D21 0.40930 -0.00007 0.00164 0.00014 0.00174 0.41104 D22 0.77267 -0.00006 0.00332 0.00045 0.00367 0.77633 D23 2.34551 -0.00010 -0.00147 -0.00026 -0.00189 2.34363 D24 -0.12930 -0.00006 0.00589 -0.00014 0.00560 -0.12370 D25 1.83798 0.00001 -0.01110 -0.00161 -0.01264 1.82535 D26 2.20135 0.00003 -0.00942 -0.00130 -0.01071 2.19064 D27 -2.50899 -0.00001 -0.01422 -0.00202 -0.01626 -2.52525 D28 1.29938 0.00002 -0.00685 -0.00189 -0.00878 1.29060 D29 2.89438 -0.00003 -0.01164 -0.00215 -0.01372 2.88066 D30 -3.02544 -0.00002 -0.00996 -0.00184 -0.01180 -3.03723 D31 -1.45259 -0.00006 -0.01475 -0.00256 -0.01735 -1.46994 D32 2.35578 -0.00003 -0.00739 -0.00243 -0.00986 2.34592 D33 2.44194 -0.00005 0.01238 0.00167 0.01400 2.45593 D34 3.11921 0.00017 -0.00465 -0.00020 -0.00484 3.11437 D35 -0.01244 0.00009 -0.00487 -0.00062 -0.00549 -0.01793 D36 0.79815 0.00021 0.00129 0.00180 0.00316 0.80131 D37 1.05737 0.00019 0.00034 0.00141 0.00175 1.05912 D38 0.00036 0.00007 0.00004 0.00014 0.00014 0.00050 D39 -3.13129 -0.00001 -0.00017 -0.00028 -0.00051 -3.13180 D40 -2.32071 0.00011 0.00599 0.00214 0.00814 -2.31256 D41 -2.06148 0.00009 0.00503 0.00174 0.00674 -2.05475 D42 2.38231 0.00000 -0.00881 -0.00189 -0.01075 2.37156 D43 -0.74933 -0.00008 -0.00902 -0.00231 -0.01140 -0.76073 D44 0.06125 0.00004 -0.00287 0.00011 -0.00275 0.05850 D45 0.32047 0.00002 -0.00382 -0.00029 -0.00416 0.31632 D46 1.88187 -0.00010 -0.01346 -0.00321 -0.01673 1.86514 D47 -1.24977 -0.00018 -0.01367 -0.00362 -0.01738 -1.26715 D48 -0.43919 -0.00006 -0.00752 -0.00120 -0.00873 -0.44792 D49 -0.17996 -0.00008 -0.00847 -0.00160 -0.01014 -0.19010 D50 -2.51174 -0.00001 -0.01421 -0.00205 -0.01629 -2.52803 D51 -1.45530 -0.00006 -0.01470 -0.00261 -0.01735 -1.47265 D52 -1.49945 -0.00003 0.00886 0.00115 0.00995 -1.48949 D53 2.34207 -0.00009 -0.00130 -0.00021 -0.00166 2.34041 D54 1.29613 0.00002 -0.00656 -0.00189 -0.00848 1.28766 D55 2.35257 -0.00003 -0.00705 -0.00244 -0.00954 2.34304 D56 2.30842 0.00000 0.01651 0.00131 0.01777 2.32619 D57 -0.13325 -0.00006 0.00635 -0.00005 0.00616 -0.12709 D58 1.83768 0.00002 -0.01108 -0.00166 -0.01266 1.82502 D59 2.89412 -0.00003 -0.01157 -0.00222 -0.01372 2.88040 D60 2.84997 -0.00001 0.01200 0.00154 0.01358 2.86355 D61 0.40830 -0.00006 0.00183 0.00018 0.00197 0.41027 D62 2.20044 0.00003 -0.00926 -0.00137 -0.01062 2.18982 D63 -3.02630 -0.00002 -0.00975 -0.00193 -0.01168 -3.03798 D64 -3.07045 0.00001 0.01381 0.00183 0.01562 -3.05483 D65 0.77106 -0.00005 0.00365 0.00046 0.00401 0.77507 D66 0.47717 0.00001 -0.00842 -0.00131 -0.00964 0.46753 D67 -2.66478 -0.00008 0.00158 -0.00057 0.00104 -2.66374 D68 -1.83772 -0.00006 0.00276 0.00046 0.00317 -1.83455 D69 -0.08805 -0.00004 0.00419 -0.00002 0.00412 -0.08393 D70 -1.96681 -0.00003 0.00311 0.00340 0.00646 -1.96035 D71 1.69225 0.00002 -0.00288 0.00105 -0.00174 1.69051 D72 2.51931 0.00004 -0.00170 0.00208 0.00040 2.51971 D73 -2.01420 0.00006 -0.00027 0.00160 0.00134 -2.01286 D74 2.39022 0.00007 -0.00135 0.00501 0.00369 2.39390 D75 -3.10337 -0.00006 -0.00506 -0.00157 -0.00657 -3.10994 D76 -2.27631 -0.00004 -0.00389 -0.00053 -0.00443 -2.28074 D77 -0.52664 -0.00002 -0.00245 -0.00102 -0.00349 -0.53013 D78 -2.40541 -0.00001 -0.00354 0.00240 -0.00114 -2.40655 D79 2.59835 -0.00002 -0.00877 -0.00196 -0.01059 2.58776 D80 -2.85777 -0.00001 -0.00760 -0.00092 -0.00846 -2.86623 D81 -1.10810 0.00002 -0.00616 -0.00141 -0.00751 -1.11561 D82 -2.98687 0.00003 -0.00725 0.00201 -0.00517 -2.99203 D83 -0.52883 -0.00002 -0.00224 -0.00097 -0.00322 -0.53205 D84 -1.11071 0.00002 -0.00597 -0.00138 -0.00728 -1.11799 D85 -0.09059 -0.00003 0.00451 0.00004 0.00449 -0.08610 D86 -2.01584 0.00006 -0.00012 0.00159 0.00149 -2.01435 D87 -2.40488 -0.00001 -0.00324 0.00235 -0.00090 -2.40577 D88 -2.98676 0.00003 -0.00697 0.00194 -0.00496 -2.99172 D89 -1.96664 -0.00002 0.00350 0.00336 0.00682 -1.95982 D90 2.39129 0.00007 -0.00112 0.00491 0.00381 2.39511 D91 -3.10404 -0.00006 -0.00481 -0.00154 -0.00629 -3.11034 D92 2.59726 -0.00002 -0.00855 -0.00196 -0.01036 2.58691 D93 -2.66580 -0.00007 0.00193 -0.00054 0.00142 -2.66438 D94 1.69213 0.00002 -0.00270 0.00101 -0.00158 1.69054 D95 -2.27764 -0.00004 -0.00359 -0.00057 -0.00417 -2.28181 D96 -2.85952 -0.00001 -0.00732 -0.00098 -0.00824 -2.86776 D97 -1.83940 -0.00006 0.00316 0.00044 0.00354 -1.83586 D98 2.51853 0.00003 -0.00147 0.00198 0.00054 2.51907 D99 1.67316 -0.00005 -0.00133 -0.00028 -0.00156 1.67159 D100 1.44999 0.00001 -0.00056 -0.00083 -0.00141 1.44858 D101 -0.77809 0.00006 -0.01500 -0.00094 -0.01598 -0.79407 D102 -0.56564 0.00010 -0.01504 -0.00075 -0.01589 -0.58153 D103 1.13117 0.00000 -0.02307 -0.00362 -0.02673 1.10444 D104 -1.98732 -0.00011 -0.01874 -0.00348 -0.02226 -2.00958 D105 0.04234 0.00001 -0.00206 -0.00005 -0.00210 0.04024 D106 0.25479 0.00004 -0.00210 0.00014 -0.00201 0.25278 D107 1.95160 -0.00006 -0.01013 -0.00272 -0.01285 1.93875 D108 -1.16689 -0.00016 -0.00580 -0.00259 -0.00838 -1.17527 D109 1.58678 -0.00006 -0.00878 -0.00204 -0.01083 1.57596 D110 1.79923 -0.00002 -0.00882 -0.00185 -0.01073 1.78850 D111 -2.78714 -0.00013 -0.01685 -0.00472 -0.02157 -2.80872 D112 0.37755 -0.00023 -0.01251 -0.00458 -0.01710 0.36045 D113 -2.63834 -0.00001 -0.00395 -0.00155 -0.00550 -2.64384 D114 -2.42590 0.00002 -0.00399 -0.00136 -0.00540 -2.43130 D115 -0.72908 -0.00008 -0.01202 -0.00422 -0.01625 -0.74533 D116 2.43561 -0.00019 -0.00769 -0.00408 -0.01178 2.42383 D117 0.05942 0.00004 -0.00265 0.00015 -0.00250 0.05693 D118 0.31796 0.00002 -0.00362 -0.00025 -0.00392 0.31405 D119 2.38259 0.00000 -0.00856 -0.00192 -0.01052 2.37207 D120 -0.74865 -0.00009 -0.00920 -0.00224 -0.01150 -0.76015 D121 -0.43982 -0.00006 -0.00727 -0.00120 -0.00849 -0.44831 D122 -0.18128 -0.00008 -0.00824 -0.00159 -0.00991 -0.19119 D123 1.88334 -0.00010 -0.01317 -0.00326 -0.01651 1.86683 D124 -1.24789 -0.00019 -0.01381 -0.00359 -0.01749 -1.26539 D125 0.79520 0.00021 0.00149 0.00190 0.00344 0.79864 D126 1.05374 0.00019 0.00051 0.00150 0.00202 1.05576 D127 3.11836 0.00017 -0.00442 -0.00017 -0.00458 3.11378 D128 -0.01288 0.00008 -0.00506 -0.00049 -0.00556 -0.01844 D129 -2.32242 0.00010 0.00594 0.00208 0.00803 -2.31439 D130 -2.06388 0.00008 0.00497 0.00169 0.00661 -2.05727 D131 0.00074 0.00006 0.00003 0.00002 0.00001 0.00075 D132 -3.13049 -0.00002 -0.00061 -0.00031 -0.00097 -3.13146 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.034008 0.001800 NO RMS Displacement 0.005670 0.001200 NO Predicted change in Energy=-3.899256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722689 1.099319 0.293089 2 1 0 0.674107 0.967975 1.368020 3 1 0 1.170432 2.069625 0.100802 4 6 0 1.573706 0.021236 -0.328491 5 1 0 1.942872 0.230925 -1.318035 6 6 0 1.855561 -1.132102 0.238543 7 1 0 2.447387 -1.878471 -0.256648 8 1 0 1.498055 -1.380941 1.220176 9 6 0 -0.723502 1.100122 -0.292610 10 1 0 -0.674298 0.969503 -1.367622 11 1 0 -1.170598 2.070681 -0.100219 12 6 0 -1.575538 0.022235 0.327801 13 1 0 -1.948032 0.232818 1.315888 14 6 0 -1.853692 -1.132350 -0.238549 15 1 0 -2.445981 -1.879001 0.255656 16 1 0 -1.492433 -1.381956 -1.218608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084014 0.000000 3 H 1.085791 1.750946 0.000000 4 C 1.507599 2.140967 2.131388 0.000000 5 H 2.199699 3.060702 2.447566 1.076778 0.000000 6 C 2.503120 2.661179 3.277106 1.315735 2.070845 7 H 3.484828 3.726436 4.164834 2.092216 2.414670 8 H 2.759053 2.493623 3.642353 2.090501 3.039489 9 C 1.560293 2.174504 2.163723 2.538198 2.986060 10 H 2.174025 3.049907 2.601839 2.651891 2.719841 11 H 2.163971 2.602810 2.349646 3.432715 3.815950 12 C 2.538339 2.652806 3.432737 3.216902 3.889928 13 H 2.988260 2.723745 3.817737 3.892478 4.698584 14 C 3.449743 3.658168 4.417367 3.617445 4.175848 15 H 4.348824 4.367789 5.356685 4.484420 5.117649 16 H 3.653590 4.111777 4.554680 3.487473 3.796392 6 7 8 9 10 6 C 0.000000 7 H 1.073564 0.000000 8 H 1.073934 1.824767 0.000000 9 C 3.452030 4.350615 3.657802 0.000000 10 H 3.660149 4.369226 4.115872 1.084035 0.000000 11 H 4.419300 5.358180 4.558382 1.085768 1.750775 12 C 3.621174 4.487560 3.494597 1.507553 2.141030 13 H 4.182224 5.123487 3.806428 2.199763 3.060446 14 C 3.739809 4.365352 3.663862 2.502835 2.661496 15 H 4.365938 4.920113 4.090695 3.484639 3.726643 16 H 3.659888 4.085839 3.858845 2.758521 2.494176 11 12 13 14 15 11 H 0.000000 12 C 2.131503 0.000000 13 H 2.446938 1.076760 0.000000 14 C 3.277981 1.315746 2.070955 0.000000 15 H 4.165722 2.092266 2.414917 1.073561 0.000000 16 H 3.643497 2.090464 3.039528 1.073930 1.824763 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 0.725011 -1.102309 -0.285046 2 1 0 0.688247 -0.971124 -1.360465 3 1 0 1.169843 -2.072942 -0.087723 4 6 0 1.570084 -0.024803 0.345577 5 1 0 1.928278 -0.234609 1.339121 6 6 0 1.859037 1.128201 -0.218555 7 1 0 2.446041 1.874181 0.282921 8 1 0 1.512448 1.377150 -1.204068 9 6 0 -0.727475 -1.101830 0.284866 10 1 0 -0.689877 -0.971053 1.360326 11 1 0 -1.173238 -2.072061 0.087786 12 6 0 -1.571825 -0.023366 -0.344980 13 1 0 -1.933705 -0.233828 -1.337029 14 6 0 -1.855191 1.131549 0.218104 15 1 0 -2.441455 1.878590 -0.282654 16 1 0 -1.504427 1.381043 1.201996 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1682854 2.5407274 1.9148240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7806586723 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690322254 A.U. after 9 cycles Convg = 0.9315D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173166 0.001233665 0.000042474 2 1 -0.000173039 0.000079478 0.000023718 3 1 0.000562146 -0.000404841 0.000136479 4 6 -0.000373949 -0.000926668 0.000306481 5 1 -0.000640297 0.000176019 -0.000181291 6 6 0.000153084 -0.000278467 0.000314548 7 1 0.000094892 0.000126645 -0.000024179 8 1 0.000252990 0.000014733 0.000162028 9 6 0.000201240 0.001265972 -0.000090431 10 1 0.000130712 0.000061732 -0.000021966 11 1 -0.000544775 -0.000401011 -0.000105347 12 6 0.000429349 -0.000986682 -0.000307570 13 1 0.000623293 0.000170754 0.000178582 14 6 -0.000182316 -0.000271408 -0.000297101 15 1 -0.000098305 0.000127429 0.000027496 16 1 -0.000261858 0.000012649 -0.000163923 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265972 RMS 0.000411610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000302587 RMS 0.000095036 Search for a local minimum. Step number 19 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 17 18 19 DE= -6.08D-05 DEPred=-3.90D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D+00 4.4110D-01 Trust test= 1.56D+00 RLast= 1.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00067 0.00349 0.01040 0.01592 0.01773 Eigenvalues --- 0.02010 0.02434 0.02706 0.02815 0.03044 Eigenvalues --- 0.03257 0.03526 0.03865 0.04130 0.04535 Eigenvalues --- 0.05046 0.05117 0.05266 0.05945 0.06533 Eigenvalues --- 0.07297 0.07476 0.08141 0.08344 0.09196 Eigenvalues --- 0.09974 0.10739 0.11201 0.20645 0.21329 Eigenvalues --- 0.23276 0.24275 0.24873 0.26599 0.28639 Eigenvalues --- 0.29773 0.30979 0.31937 0.34243 0.36483 Eigenvalues --- 0.36526 0.43529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.78420703D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40041 -2.18733 1.04373 -0.23500 -0.02180 Iteration 1 RMS(Cart)= 0.00336768 RMS(Int)= 0.00004427 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00004313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004313 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04849 0.00000 -0.00020 0.00027 0.00003 2.04852 R2 2.05185 -0.00008 -0.00040 0.00020 -0.00029 2.05156 R3 2.84895 0.00030 -0.00075 0.00024 -0.00053 2.84842 R4 2.94853 -0.00010 -0.00109 0.00016 -0.00088 2.94765 R5 4.10831 0.00002 -0.00025 -0.00007 -0.00032 4.10799 R6 4.08931 0.00005 -0.00055 0.00279 0.00226 4.09157 R7 4.79676 -0.00005 -0.00826 -0.00168 -0.00986 4.78691 R8 4.10922 0.00001 -0.00067 -0.00023 -0.00090 4.10832 R9 5.01308 -0.00003 -0.01283 -0.00306 -0.01587 4.99721 R10 4.08884 0.00006 -0.00021 0.00283 0.00263 4.09148 R11 2.03482 -0.00002 -0.00033 0.00046 0.00013 2.03494 R12 2.48638 0.00018 -0.00091 0.00084 -0.00011 2.48626 R13 4.79650 -0.00007 -0.00810 -0.00170 -0.00972 4.78678 R14 5.01135 -0.00003 -0.01197 -0.00284 -0.01479 4.99656 R15 6.83598 -0.00011 -0.01296 -0.00149 -0.01445 6.82153 R16 6.59037 0.00003 -0.00181 0.00118 -0.00064 6.58973 R17 2.02874 0.00001 -0.00039 0.00031 -0.00007 2.02867 R18 2.02944 0.00001 -0.00014 0.00003 -0.00016 2.02928 R19 6.84303 -0.00013 -0.01331 -0.00161 -0.01492 6.82811 R20 7.06721 -0.00001 -0.00931 0.00199 -0.00733 7.05988 R21 8.25043 -0.00002 -0.01349 -0.00075 -0.01428 8.23615 R22 6.91619 0.00017 0.00371 0.00554 0.00928 6.92547 R23 8.24932 -0.00002 -0.01359 -0.00076 -0.01440 8.23492 R24 6.60383 0.00002 -0.00266 0.00103 -0.00163 6.60220 R25 6.92370 0.00017 0.00326 0.00547 0.00876 6.93245 R26 2.04853 0.00000 -0.00023 0.00027 0.00000 2.04853 R27 2.05180 -0.00006 -0.00040 0.00020 -0.00028 2.05152 R28 2.84886 0.00030 -0.00073 0.00030 -0.00044 2.84842 R29 2.03478 -0.00002 -0.00034 0.00046 0.00011 2.03489 R30 2.48640 0.00017 -0.00074 0.00057 -0.00021 2.48619 R31 2.02874 0.00001 -0.00034 0.00028 -0.00006 2.02868 R32 2.02943 0.00001 -0.00017 0.00005 -0.00016 2.02927 A1 1.87797 -0.00003 0.00094 -0.00027 0.00078 1.87875 A2 1.92570 0.00000 -0.00131 0.00069 -0.00066 1.92504 A3 2.37669 0.00006 -0.00130 -0.00031 -0.00147 2.37522 A4 1.76747 0.00003 0.00313 -0.00034 0.00268 1.77015 A5 1.91055 -0.00004 0.00354 -0.00051 0.00291 1.91346 A6 1.75489 0.00008 0.00353 0.00140 0.00487 1.75977 A7 1.49819 0.00024 -0.00037 0.00249 0.00216 1.50035 A8 2.42641 0.00028 0.00177 0.00245 0.00435 2.43076 A9 2.40377 -0.00014 -0.00454 -0.00162 -0.00606 2.39771 A10 1.78574 -0.00021 -0.00409 -0.00146 -0.00556 1.78018 A11 0.83086 -0.00003 0.00028 -0.00026 0.00003 0.83089 A12 0.93143 0.00007 0.00057 0.00059 0.00113 0.93256 A13 0.92830 0.00004 0.00226 -0.00005 0.00214 0.93044 A14 2.01880 -0.00017 -0.00156 -0.00025 -0.00183 2.01697 A15 2.17739 0.00010 0.00079 0.00045 0.00128 2.17868 A16 1.24819 0.00014 0.00286 0.00097 0.00387 1.25206 A17 1.46728 0.00012 0.00257 0.00076 0.00335 1.47062 A18 2.08668 0.00007 0.00073 -0.00022 0.00051 2.08720 A19 1.81369 -0.00020 -0.00528 -0.00217 -0.00742 1.80626 A20 1.43124 -0.00020 -0.00613 -0.00285 -0.00893 1.42231 A21 1.99301 -0.00012 -0.00526 -0.00315 -0.00846 1.98455 A22 1.71653 -0.00012 -0.00605 -0.00339 -0.00950 1.70704 A23 2.16564 0.00014 0.00302 0.00159 0.00461 2.17026 A24 2.29683 0.00015 0.00202 0.00197 0.00402 2.30086 A25 0.76366 0.00013 0.00177 0.00051 0.00230 0.76596 A26 0.90068 0.00010 0.00077 0.00014 0.00093 0.90161 A27 0.82387 0.00013 0.00100 0.00065 0.00166 0.82552 A28 0.79340 0.00011 -0.00064 0.00015 -0.00048 0.79293 A29 2.12789 0.00003 -0.00091 0.00036 -0.00054 2.12735 A30 2.12436 -0.00004 0.00053 -0.00031 0.00018 2.12454 A31 1.07949 -0.00007 -0.00179 -0.00120 -0.00301 1.07648 A32 1.51135 -0.00005 -0.00112 -0.00110 -0.00220 1.50915 A33 2.03090 0.00001 0.00042 -0.00006 0.00037 2.03127 A34 2.42695 0.00001 -0.00254 -0.00185 -0.00442 2.42253 A35 2.01088 -0.00001 -0.00223 -0.00196 -0.00423 2.00665 A36 1.84750 0.00000 -0.00293 -0.00165 -0.00459 1.84291 A37 1.19049 0.00009 0.00547 0.00163 0.00712 1.19761 A38 1.61439 0.00010 0.00662 0.00186 0.00850 1.62289 A39 0.49683 0.00003 0.00059 0.00020 0.00083 0.49766 A40 0.58232 0.00001 0.00030 -0.00016 0.00017 0.58249 A41 0.42411 0.00001 0.00114 0.00025 0.00143 0.42554 A42 0.83090 -0.00003 0.00027 -0.00026 0.00001 0.83092 A43 0.93137 0.00007 0.00059 0.00061 0.00117 0.93254 A44 2.37579 0.00007 -0.00088 -0.00014 -0.00089 2.37490 A45 1.75551 0.00007 0.00321 0.00132 0.00447 1.75998 A46 0.92832 0.00004 0.00222 -0.00005 0.00209 0.93041 A47 1.76661 0.00003 0.00351 -0.00019 0.00320 1.76981 A48 1.49842 0.00023 -0.00053 0.00247 0.00198 1.50040 A49 2.40424 -0.00014 -0.00478 -0.00167 -0.00635 2.39788 A50 2.42667 0.00027 0.00157 0.00243 0.00412 2.43079 A51 1.78587 -0.00021 -0.00416 -0.00147 -0.00564 1.78023 A52 1.87771 -0.00004 0.00103 -0.00024 0.00091 1.87862 A53 1.92582 0.00000 -0.00134 0.00063 -0.00074 1.92508 A54 1.91078 -0.00004 0.00351 -0.00055 0.00285 1.91363 A55 0.76273 0.00013 0.00181 0.00054 0.00237 0.76509 A56 0.89892 0.00011 0.00084 0.00019 0.00105 0.89996 A57 1.81603 -0.00019 -0.00514 -0.00216 -0.00727 1.80876 A58 2.16262 0.00015 0.00311 0.00169 0.00480 2.16742 A59 0.82276 0.00013 0.00108 0.00068 0.00177 0.82453 A60 0.79141 0.00011 -0.00054 0.00019 -0.00034 0.79107 A61 1.43419 -0.00020 -0.00606 -0.00286 -0.00886 1.42533 A62 2.29281 0.00016 0.00223 0.00208 0.00434 2.29715 A63 1.24746 0.00014 0.00292 0.00102 0.00398 1.25144 A64 1.99626 -0.00012 -0.00515 -0.00314 -0.00835 1.98791 A65 1.46569 0.00012 0.00267 0.00081 0.00350 1.46919 A66 1.71981 -0.00012 -0.00595 -0.00338 -0.00940 1.71041 A67 2.01898 -0.00016 -0.00140 -0.00026 -0.00169 2.01729 A68 2.17700 0.00010 0.00071 0.00053 0.00127 2.17828 A69 2.08688 0.00006 0.00067 -0.00028 0.00039 2.08727 A70 0.49680 0.00003 0.00058 0.00025 0.00087 0.49767 A71 0.58227 0.00002 0.00026 -0.00013 0.00016 0.58243 A72 1.08215 -0.00008 -0.00191 -0.00126 -0.00319 1.07896 A73 2.42791 0.00001 -0.00252 -0.00181 -0.00436 2.42355 A74 0.42439 0.00001 0.00115 0.00023 0.00142 0.42582 A75 1.51424 -0.00005 -0.00125 -0.00113 -0.00237 1.51187 A76 2.01155 -0.00001 -0.00218 -0.00195 -0.00417 2.00738 A77 1.18646 0.00009 0.00568 0.00168 0.00738 1.19384 A78 1.84859 0.00000 -0.00287 -0.00165 -0.00454 1.84406 A79 1.61064 0.00010 0.00684 0.00189 0.00876 1.61940 A80 2.12797 0.00003 -0.00090 0.00031 -0.00059 2.12738 A81 2.12428 -0.00005 0.00067 -0.00035 0.00028 2.12456 A82 2.03090 0.00002 0.00027 0.00003 0.00031 2.03121 D1 -2.81225 -0.00010 -0.00924 -0.00419 -0.01340 -2.82564 D2 0.35610 -0.00014 -0.00839 -0.00344 -0.01184 0.34426 D3 1.57576 -0.00006 -0.00465 -0.00108 -0.00575 1.57001 D4 1.78785 -0.00003 -0.00374 -0.00080 -0.00452 1.78332 D5 -0.74876 -0.00017 -0.00668 -0.00442 -0.01105 -0.75981 D6 2.41959 -0.00021 -0.00582 -0.00366 -0.00949 2.41010 D7 -2.64394 -0.00012 -0.00209 -0.00130 -0.00341 -2.64734 D8 -2.43185 -0.00010 -0.00118 -0.00103 -0.00218 -2.43403 D9 1.10002 0.00008 -0.00593 -0.00208 -0.00807 1.09196 D10 -2.01481 0.00003 -0.00507 -0.00132 -0.00651 -2.02132 D11 -0.79515 0.00012 -0.00134 0.00103 -0.00042 -0.79557 D12 -0.58307 0.00014 -0.00043 0.00131 0.00081 -0.58226 D13 1.93446 -0.00003 -0.00458 -0.00291 -0.00743 1.92703 D14 -1.18038 -0.00007 -0.00372 -0.00215 -0.00587 -1.18624 D15 0.03928 0.00001 0.00001 0.00021 0.00022 0.03950 D16 0.25137 0.00004 0.00093 0.00049 0.00145 0.25282 D17 2.86306 -0.00009 0.00296 0.00030 0.00330 2.86635 D18 -3.05484 -0.00010 0.00392 0.00052 0.00449 -3.05035 D19 -1.48754 -0.00008 0.00038 -0.00212 -0.00170 -1.48925 D20 2.32831 -0.00011 0.00246 -0.00073 0.00177 2.33009 D21 0.41104 -0.00004 0.00025 0.00025 0.00051 0.41155 D22 0.77633 -0.00005 0.00121 0.00047 0.00170 0.77803 D23 2.34363 -0.00003 -0.00233 -0.00217 -0.00449 2.33914 D24 -0.12370 -0.00005 -0.00025 -0.00078 -0.00101 -0.12471 D25 1.82535 0.00004 -0.00255 -0.00001 -0.00259 1.82276 D26 2.19064 0.00003 -0.00159 0.00020 -0.00140 2.18924 D27 -2.52525 0.00005 -0.00513 -0.00244 -0.00759 -2.53284 D28 1.29060 0.00002 -0.00305 -0.00105 -0.00411 1.28649 D29 2.88066 -0.00005 -0.00341 -0.00060 -0.00397 2.87669 D30 -3.03723 -0.00007 -0.00245 -0.00039 -0.00278 -3.04001 D31 -1.46994 -0.00004 -0.00599 -0.00302 -0.00897 -1.47891 D32 2.34592 -0.00007 -0.00391 -0.00163 -0.00549 2.34043 D33 2.45593 -0.00011 0.00223 -0.00052 0.00171 2.45764 D34 3.11437 0.00011 0.00016 -0.00090 -0.00069 3.11368 D35 -0.01793 0.00005 -0.00192 0.00076 -0.00113 -0.01906 D36 0.80131 0.00013 0.00374 0.00178 0.00553 0.80684 D37 1.05912 0.00014 0.00388 0.00211 0.00603 1.06515 D38 0.00050 0.00007 0.00103 -0.00011 0.00096 0.00146 D39 -3.13180 0.00001 -0.00104 0.00154 0.00052 -3.13128 D40 -2.31256 0.00009 0.00461 0.00257 0.00718 -2.30538 D41 -2.05475 0.00010 0.00476 0.00289 0.00768 -2.04707 D42 2.37156 0.00002 -0.00343 -0.00225 -0.00563 2.36593 D43 -0.76073 -0.00004 -0.00551 -0.00060 -0.00607 -0.76680 D44 0.05850 0.00004 0.00015 0.00043 0.00059 0.05909 D45 0.31632 0.00005 0.00029 0.00075 0.00108 0.31740 D46 1.86514 -0.00004 -0.00604 -0.00320 -0.00922 1.85592 D47 -1.26715 -0.00010 -0.00812 -0.00154 -0.00966 -1.27682 D48 -0.44792 -0.00002 -0.00246 -0.00051 -0.00300 -0.45092 D49 -0.19010 -0.00001 -0.00232 -0.00019 -0.00251 -0.19261 D50 -2.52803 0.00005 -0.00524 -0.00252 -0.00777 -2.53580 D51 -1.47265 -0.00005 -0.00610 -0.00311 -0.00917 -1.48181 D52 -1.48949 -0.00008 -0.00007 -0.00230 -0.00232 -1.49182 D53 2.34041 -0.00002 -0.00220 -0.00220 -0.00439 2.33602 D54 1.28766 0.00002 -0.00294 -0.00109 -0.00404 1.28361 D55 2.34304 -0.00007 -0.00381 -0.00168 -0.00544 2.33760 D56 2.32619 -0.00011 0.00223 -0.00087 0.00140 2.32759 D57 -0.12709 -0.00005 0.00009 -0.00077 -0.00066 -0.12775 D58 1.82502 0.00004 -0.00266 -0.00010 -0.00278 1.82223 D59 2.88040 -0.00006 -0.00352 -0.00069 -0.00418 2.87622 D60 2.86355 -0.00009 0.00251 0.00012 0.00266 2.86621 D61 0.41027 -0.00004 0.00038 0.00021 0.00060 0.41086 D62 2.18982 0.00002 -0.00168 0.00013 -0.00155 2.18827 D63 -3.03798 -0.00007 -0.00255 -0.00046 -0.00295 -3.04093 D64 -3.05483 -0.00011 0.00349 0.00035 0.00389 -3.05093 D65 0.77507 -0.00005 0.00136 0.00045 0.00183 0.77690 D66 0.46753 0.00004 -0.00181 0.00034 -0.00149 0.46604 D67 -2.66374 -0.00003 -0.00038 0.00011 -0.00031 -2.66406 D68 -1.83455 -0.00003 0.00157 0.00065 0.00222 -1.83233 D69 -0.08393 -0.00003 -0.00009 -0.00048 -0.00055 -0.08448 D70 -1.96035 0.00001 0.00280 0.00000 0.00279 -1.95756 D71 1.69051 0.00009 -0.00064 -0.00055 -0.00123 1.68928 D72 2.51971 0.00008 0.00131 0.00000 0.00130 2.52101 D73 -2.01286 0.00008 -0.00035 -0.00114 -0.00147 -2.01433 D74 2.39390 0.00012 0.00254 -0.00066 0.00187 2.39578 D75 -3.10994 -0.00002 -0.00200 -0.00021 -0.00224 -3.11218 D76 -2.28074 -0.00002 -0.00005 0.00034 0.00029 -2.28045 D77 -0.53013 -0.00002 -0.00171 -0.00079 -0.00248 -0.53261 D78 -2.40655 0.00002 0.00117 -0.00032 0.00086 -2.40569 D79 2.58776 0.00006 -0.00261 -0.00024 -0.00289 2.58487 D80 -2.86623 0.00005 -0.00066 0.00031 -0.00036 -2.86659 D81 -1.11561 0.00005 -0.00232 -0.00083 -0.00313 -1.11874 D82 -2.99203 0.00009 0.00056 -0.00035 0.00021 -2.99182 D83 -0.53205 -0.00002 -0.00154 -0.00076 -0.00227 -0.53431 D84 -1.11799 0.00005 -0.00219 -0.00079 -0.00296 -1.12096 D85 -0.08610 -0.00003 0.00014 -0.00047 -0.00032 -0.08641 D86 -2.01435 0.00008 -0.00030 -0.00114 -0.00142 -2.01577 D87 -2.40577 0.00002 0.00121 -0.00044 0.00077 -2.40500 D88 -2.99172 0.00009 0.00055 -0.00047 0.00007 -2.99164 D89 -1.95982 0.00001 0.00288 -0.00015 0.00272 -1.95710 D90 2.39511 0.00012 0.00245 -0.00082 0.00162 2.39673 D91 -3.11034 -0.00002 -0.00186 -0.00025 -0.00214 -3.11247 D92 2.58691 0.00005 -0.00251 -0.00028 -0.00283 2.58407 D93 -2.66438 -0.00003 -0.00018 0.00004 -0.00019 -2.66457 D94 1.69054 0.00008 -0.00062 -0.00063 -0.00129 1.68926 D95 -2.28181 -0.00002 0.00002 0.00039 0.00041 -2.28140 D96 -2.86776 0.00005 -0.00064 0.00036 -0.00029 -2.86804 D97 -1.83586 -0.00003 0.00169 0.00068 0.00236 -1.83350 D98 2.51907 0.00008 0.00125 0.00001 0.00126 2.52033 D99 1.67159 0.00002 0.00113 0.00068 0.00178 1.67337 D100 1.44858 -0.00004 -0.00333 -0.00117 -0.00449 1.44409 D101 -0.79407 0.00012 -0.00145 0.00102 -0.00055 -0.79462 D102 -0.58153 0.00014 -0.00056 0.00129 0.00064 -0.58088 D103 1.10444 0.00007 -0.00593 -0.00207 -0.00806 1.09639 D104 -2.00958 0.00002 -0.00544 -0.00144 -0.00700 -2.01658 D105 0.04024 0.00001 -0.00010 0.00021 0.00011 0.04035 D106 0.25278 0.00004 0.00079 0.00048 0.00130 0.25408 D107 1.93875 -0.00003 -0.00458 -0.00288 -0.00740 1.93136 D108 -1.17527 -0.00008 -0.00410 -0.00225 -0.00634 -1.18161 D109 1.57596 -0.00004 -0.00439 -0.00096 -0.00537 1.57059 D110 1.78850 -0.00002 -0.00350 -0.00069 -0.00418 1.78432 D111 -2.80872 -0.00009 -0.00887 -0.00405 -0.01288 -2.82159 D112 0.36045 -0.00014 -0.00839 -0.00342 -0.01182 0.34863 D113 -2.64384 -0.00011 -0.00174 -0.00121 -0.00296 -2.64680 D114 -2.43130 -0.00009 -0.00086 -0.00093 -0.00177 -2.43307 D115 -0.74533 -0.00016 -0.00622 -0.00429 -0.01047 -0.75580 D116 2.42383 -0.00021 -0.00574 -0.00366 -0.00941 2.41442 D117 0.05693 0.00004 0.00030 0.00043 0.00074 0.05767 D118 0.31405 0.00005 0.00045 0.00081 0.00130 0.31535 D119 2.37207 0.00002 -0.00332 -0.00222 -0.00548 2.36659 D120 -0.76015 -0.00004 -0.00545 -0.00059 -0.00602 -0.76616 D121 -0.44831 -0.00003 -0.00240 -0.00056 -0.00298 -0.45129 D122 -0.19119 -0.00001 -0.00225 -0.00018 -0.00242 -0.19361 D123 1.86683 -0.00005 -0.00601 -0.00321 -0.00920 1.85763 D124 -1.26539 -0.00010 -0.00815 -0.00158 -0.00974 -1.27512 D125 0.79864 0.00013 0.00396 0.00184 0.00581 0.80445 D126 1.05576 0.00015 0.00411 0.00222 0.00637 1.06213 D127 3.11378 0.00011 0.00034 -0.00081 -0.00041 3.11337 D128 -0.01844 0.00005 -0.00179 0.00082 -0.00095 -0.01939 D129 -2.31439 0.00008 0.00444 0.00249 0.00694 -2.30745 D130 -2.05727 0.00010 0.00459 0.00287 0.00749 -2.04977 D131 0.00075 0.00007 0.00083 -0.00016 0.00071 0.00147 D132 -3.13146 0.00001 -0.00131 0.00147 0.00018 -3.13129 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.024137 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-1.090498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721477 1.100977 0.295472 2 1 0 0.669190 0.965481 1.369731 3 1 0 1.171501 2.070931 0.107653 4 6 0 1.568333 0.020638 -0.327190 5 1 0 1.930223 0.228166 -1.319946 6 6 0 1.853366 -1.131524 0.240505 7 1 0 2.441717 -1.878842 -0.257310 8 1 0 1.502550 -1.378066 1.225034 9 6 0 -0.722205 1.101732 -0.295159 10 1 0 -0.669758 0.966999 -1.369510 11 1 0 -1.171491 2.071919 -0.106874 12 6 0 -1.569920 0.021517 0.326557 13 1 0 -1.935259 0.229923 1.317837 14 6 0 -1.851472 -1.131781 -0.240483 15 1 0 -2.440359 -1.879291 0.256415 16 1 0 -1.497157 -1.379161 -1.223542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084032 0.000000 3 H 1.085637 1.751336 0.000000 4 C 1.507317 2.140263 2.133135 0.000000 5 H 2.198281 3.060751 2.451424 1.076846 0.000000 6 C 2.503648 2.659860 3.276936 1.315674 2.071152 7 H 3.484840 3.725491 4.165015 2.091819 2.414602 8 H 2.760401 2.491513 3.640565 2.090479 3.039706 9 C 1.559828 2.174029 2.165116 2.533052 2.974673 10 H 2.173856 3.048971 2.605937 2.644065 2.703374 11 H 2.165165 2.606276 2.352793 3.429712 3.806783 12 C 2.533121 2.644408 3.429783 3.205623 3.873588 13 H 2.976947 2.706824 3.808651 3.876218 4.679728 14 C 3.448554 3.653085 4.417797 3.609799 4.161239 15 H 4.345197 4.359070 5.354617 4.474364 5.101792 16 H 3.657982 4.112842 4.560368 3.487135 3.786784 6 7 8 9 10 6 C 0.000000 7 H 1.073527 0.000000 8 H 1.073850 1.824871 0.000000 9 C 3.450788 4.346914 3.661956 0.000000 10 H 3.655421 4.360857 4.117027 1.084036 0.000000 11 H 4.419556 5.355970 4.563647 1.085620 1.751237 12 C 3.613281 4.477220 3.493733 1.507321 2.140297 13 H 4.167477 5.107435 3.796416 2.198478 3.060492 14 C 3.735930 4.357735 3.668495 2.503361 2.660081 15 H 4.358381 4.909031 4.090963 3.484650 3.725591 16 H 3.664801 4.086321 3.872179 2.759942 2.492060 11 12 13 14 15 11 H 0.000000 12 C 2.133251 0.000000 13 H 2.450734 1.076820 0.000000 14 C 3.277792 1.315638 2.071139 0.000000 15 H 4.165821 2.091806 2.414648 1.073530 0.000000 16 H 3.641835 2.090455 3.039686 1.073844 1.824838 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 -0.724343 1.103590 -0.286198 2 1 0 -0.685777 0.968218 -1.361052 3 1 0 -1.171203 2.073861 -0.092552 4 6 0 -1.564073 0.023807 0.346991 5 1 0 -1.913195 0.231461 1.344282 6 6 0 -1.857165 -1.128049 -0.217212 7 1 0 -2.439737 -1.874990 0.287911 8 1 0 -1.519043 -1.374710 -1.206143 9 6 0 0.726708 1.103144 0.286092 10 1 0 0.687774 0.968287 1.361002 11 1 0 1.174319 2.073014 0.092269 12 6 0 1.565644 0.022372 -0.346470 13 1 0 1.918553 0.230649 -1.342270 14 6 0 1.853468 -1.131229 0.216791 15 1 0 2.435436 -1.879115 -0.287636 16 1 0 1.511449 -1.378486 1.204226 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1621669 2.5497623 1.9202181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9093936195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690372397 A.U. after 13 cycles Convg = 0.1890D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236759 0.000805008 0.000040298 2 1 -0.000144235 0.000249582 0.000045950 3 1 0.000678333 -0.000434332 -0.000024813 4 6 0.000129406 -0.000578624 0.000169208 5 1 -0.000513075 0.000070179 -0.000142729 6 6 0.000212561 -0.000158411 0.000250218 7 1 0.000069351 0.000062012 -0.000006405 8 1 0.000237019 -0.000007388 0.000209997 9 6 0.000251063 0.000841600 -0.000033717 10 1 0.000133796 0.000239068 -0.000047472 11 1 -0.000678327 -0.000435512 0.000031984 12 6 -0.000095081 -0.000566769 -0.000185756 13 1 0.000521207 0.000076487 0.000153004 14 6 -0.000259950 -0.000219743 -0.000257356 15 1 -0.000068645 0.000062044 0.000009013 16 1 -0.000236665 -0.000005201 -0.000211426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841600 RMS 0.000316515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000295454 RMS 0.000080917 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -5.01D-05 DEPred=-1.09D-05 R= 4.60D+00 SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D+00 2.3853D-01 Trust test= 4.60D+00 RLast= 7.95D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00066 0.00300 0.00881 0.01527 0.01599 Eigenvalues --- 0.02013 0.02015 0.02679 0.02822 0.03024 Eigenvalues --- 0.03265 0.03270 0.03869 0.04132 0.04528 Eigenvalues --- 0.05030 0.05116 0.05290 0.05532 0.06110 Eigenvalues --- 0.06563 0.07305 0.08151 0.08299 0.09176 Eigenvalues --- 0.09971 0.10775 0.11991 0.20191 0.20623 Eigenvalues --- 0.23250 0.23953 0.24965 0.26645 0.28668 Eigenvalues --- 0.29768 0.30936 0.31847 0.34177 0.36483 Eigenvalues --- 0.36521 0.42801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.21827494D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.89895 -4.39025 1.88939 -0.38067 -0.01742 Iteration 1 RMS(Cart)= 0.00643883 RMS(Int)= 0.00009153 Iteration 2 RMS(Cart)= 0.00003870 RMS(Int)= 0.00008142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04852 0.00004 0.00000 0.00017 0.00020 2.04873 R2 2.05156 -0.00007 -0.00064 0.00029 -0.00022 2.05134 R3 2.84842 0.00022 0.00152 -0.00008 0.00149 2.84991 R4 2.94765 -0.00008 -0.00075 0.00008 -0.00075 2.94690 R5 4.10799 -0.00002 -0.00029 0.00014 -0.00029 4.10770 R6 4.09157 0.00012 0.00954 0.00137 0.01087 4.10244 R7 4.78691 -0.00001 -0.01309 -0.00056 -0.01372 4.77319 R8 4.10832 -0.00003 -0.00136 0.00021 -0.00130 4.10702 R9 4.99721 0.00000 -0.02058 -0.00043 -0.02093 4.97628 R10 4.09148 0.00013 0.01016 0.00128 0.01140 4.10288 R11 2.03494 -0.00003 0.00040 -0.00031 0.00009 2.03503 R12 2.48626 0.00013 0.00058 -0.00134 -0.00065 2.48562 R13 4.78678 -0.00002 -0.01300 -0.00041 -0.01347 4.77331 R14 4.99656 0.00000 -0.01881 -0.00033 -0.01907 4.97749 R15 6.82153 0.00000 -0.02197 0.00496 -0.01705 6.80448 R16 6.58973 0.00007 0.00024 0.00996 0.01018 6.59991 R17 2.02867 0.00001 0.00030 -0.00040 -0.00011 2.02856 R18 2.02928 0.00005 -0.00059 0.00048 -0.00007 2.02921 R19 6.82811 -0.00003 -0.02302 0.00472 -0.01833 6.80978 R20 7.05988 0.00004 -0.00721 0.01231 0.00514 7.06502 R21 8.23615 0.00002 -0.02052 0.01383 -0.00672 8.22943 R22 6.92547 0.00016 0.02012 0.01750 0.03767 6.96314 R23 8.23492 0.00001 -0.02070 0.01374 -0.00699 8.22794 R24 6.60220 0.00006 -0.00153 0.00957 0.00803 6.61022 R25 6.93245 0.00016 0.01941 0.01738 0.03684 6.96930 R26 2.04853 0.00004 -0.00004 0.00016 0.00017 2.04870 R27 2.05152 -0.00006 -0.00063 0.00028 -0.00021 2.05131 R28 2.84842 0.00022 0.00184 -0.00020 0.00170 2.85012 R29 2.03489 -0.00002 0.00038 -0.00027 0.00012 2.03501 R30 2.48619 0.00016 0.00017 -0.00065 -0.00036 2.48583 R31 2.02868 0.00001 0.00029 -0.00038 -0.00010 2.02857 R32 2.02927 0.00005 -0.00057 0.00045 -0.00007 2.02920 A1 1.87875 -0.00006 0.00058 -0.00021 0.00021 1.87897 A2 1.92504 0.00010 -0.00022 0.00076 0.00057 1.92561 A3 2.37522 0.00006 -0.00147 0.00022 -0.00153 2.37369 A4 1.77015 -0.00008 0.00116 -0.00047 0.00076 1.77091 A5 1.91346 -0.00014 0.00088 -0.00103 0.00003 1.91349 A6 1.75977 0.00004 0.00801 0.00006 0.00819 1.76796 A7 1.50035 0.00030 0.01067 0.00128 0.01199 1.51234 A8 2.43076 0.00027 0.01292 0.00089 0.01348 2.44424 A9 2.39771 -0.00010 -0.00927 -0.00036 -0.00995 2.38776 A10 1.78018 -0.00012 -0.01116 0.00004 -0.01106 1.76913 A11 0.83089 -0.00004 -0.00085 -0.00014 -0.00099 0.82990 A12 0.93256 0.00010 0.00220 0.00035 0.00260 0.93516 A13 0.93044 -0.00002 0.00176 -0.00039 0.00147 0.93191 A14 2.01697 -0.00010 -0.00561 0.00044 -0.00521 2.01177 A15 2.17868 0.00003 0.00301 0.00101 0.00395 2.18262 A16 1.25206 0.00008 0.00759 -0.00059 0.00693 1.25899 A17 1.47062 0.00007 0.00640 -0.00097 0.00534 1.47596 A18 2.08720 0.00006 0.00258 -0.00145 0.00121 2.08840 A19 1.80626 -0.00013 -0.01420 -0.00155 -0.01575 1.79051 A20 1.42231 -0.00016 -0.01680 -0.00213 -0.01887 1.40344 A21 1.98455 -0.00009 -0.01612 -0.00294 -0.01909 1.96546 A22 1.70704 -0.00009 -0.01753 -0.00298 -0.02053 1.68650 A23 2.17026 0.00007 0.00869 0.00260 0.01128 2.18154 A24 2.30086 0.00013 0.00944 0.00301 0.01235 2.31320 A25 0.76596 0.00008 0.00444 -0.00065 0.00378 0.76974 A26 0.90161 0.00006 0.00226 -0.00113 0.00112 0.90273 A27 0.82552 0.00012 0.00378 -0.00026 0.00352 0.82904 A28 0.79293 0.00011 0.00076 -0.00082 -0.00006 0.79287 A29 2.12735 0.00001 -0.00217 0.00051 -0.00183 2.12552 A30 2.12454 -0.00001 0.00044 0.00005 0.00050 2.12504 A31 1.07648 -0.00003 -0.00548 -0.00204 -0.00756 1.06893 A32 1.50915 -0.00002 -0.00465 -0.00318 -0.00788 1.50127 A33 2.03127 0.00001 0.00172 -0.00054 0.00132 2.03258 A34 2.42253 0.00000 -0.00875 0.00064 -0.00812 2.41441 A35 2.00665 -0.00002 -0.00780 0.00170 -0.00609 2.00055 A36 1.84291 -0.00002 -0.00880 0.00165 -0.00715 1.83576 A37 1.19761 0.00006 0.01166 0.00311 0.01479 1.21240 A38 1.62289 0.00007 0.01397 0.00232 0.01630 1.63919 A39 0.49766 0.00002 0.00103 -0.00112 -0.00009 0.49758 A40 0.58249 0.00002 -0.00001 -0.00104 -0.00104 0.58145 A41 0.42554 0.00001 0.00239 -0.00079 0.00160 0.42713 A42 0.83092 -0.00004 -0.00088 -0.00013 -0.00101 0.82991 A43 0.93254 0.00010 0.00230 0.00032 0.00267 0.93521 A44 2.37490 0.00006 -0.00041 0.00016 -0.00053 2.37437 A45 1.75998 0.00004 0.00730 0.00013 0.00753 1.76752 A46 0.93041 -0.00002 0.00168 -0.00036 0.00140 0.93182 A47 1.76981 -0.00008 0.00215 -0.00052 0.00170 1.77151 A48 1.50040 0.00029 0.01038 0.00133 0.01174 1.51214 A49 2.39788 -0.00010 -0.00976 -0.00038 -0.01046 2.38743 A50 2.43079 0.00027 0.01255 0.00096 0.01316 2.44395 A51 1.78023 -0.00011 -0.01129 0.00001 -0.01122 1.76902 A52 1.87862 -0.00007 0.00086 -0.00022 0.00047 1.87909 A53 1.92508 0.00012 -0.00048 0.00084 0.00038 1.92546 A54 1.91363 -0.00014 0.00074 -0.00108 -0.00015 1.91349 A55 0.76509 0.00008 0.00455 -0.00071 0.00384 0.76893 A56 0.89996 0.00006 0.00241 -0.00117 0.00123 0.90119 A57 1.80876 -0.00014 -0.01396 -0.00171 -0.01567 1.79309 A58 2.16742 0.00008 0.00917 0.00257 0.01172 2.17914 A59 0.82453 0.00012 0.00395 -0.00028 0.00367 0.82820 A60 0.79107 0.00011 0.00093 -0.00085 0.00008 0.79114 A61 1.42533 -0.00016 -0.01670 -0.00229 -0.01893 1.40640 A62 2.29715 0.00013 0.01006 0.00299 0.01295 2.31010 A63 1.25144 0.00007 0.00779 -0.00064 0.00709 1.25853 A64 1.98791 -0.00009 -0.01598 -0.00296 -0.01896 1.96894 A65 1.46919 0.00006 0.00663 -0.00099 0.00555 1.47475 A66 1.71041 -0.00010 -0.01744 -0.00299 -0.02045 1.68996 A67 2.01729 -0.00010 -0.00544 0.00029 -0.00519 2.01210 A68 2.17828 0.00004 0.00324 0.00095 0.00411 2.18239 A69 2.08727 0.00006 0.00221 -0.00124 0.00105 2.08831 A70 0.49767 0.00002 0.00114 -0.00122 -0.00007 0.49759 A71 0.58243 0.00001 0.00000 -0.00114 -0.00114 0.58129 A72 1.07896 -0.00004 -0.00590 -0.00209 -0.00802 1.07094 A73 2.42355 0.00000 -0.00863 0.00059 -0.00806 2.41549 A74 0.42582 0.00001 0.00237 -0.00078 0.00159 0.42741 A75 1.51187 -0.00003 -0.00502 -0.00330 -0.00837 1.50350 A76 2.00738 -0.00002 -0.00768 0.00174 -0.00594 2.00144 A77 1.19384 0.00006 0.01202 0.00316 0.01519 1.20904 A78 1.84406 -0.00001 -0.00872 0.00170 -0.00701 1.83705 A79 1.61940 0.00007 0.01430 0.00239 0.01669 1.63609 A80 2.12738 0.00001 -0.00231 0.00059 -0.00189 2.12549 A81 2.12456 -0.00003 0.00055 0.00005 0.00063 2.12519 A82 2.03121 0.00002 0.00175 -0.00063 0.00126 2.03247 D1 -2.82564 -0.00006 -0.02156 -0.00321 -0.02478 -2.85043 D2 0.34426 -0.00006 -0.01972 -0.00303 -0.02273 0.32153 D3 1.57001 -0.00001 -0.00755 0.00041 -0.00707 1.56294 D4 1.78332 0.00000 -0.00544 0.00058 -0.00480 1.77852 D5 -0.75981 -0.00016 -0.02045 -0.00363 -0.02416 -0.78397 D6 2.41010 -0.00016 -0.01861 -0.00345 -0.02211 2.38798 D7 -2.64734 -0.00011 -0.00644 -0.00001 -0.00645 -2.65379 D8 -2.43403 -0.00010 -0.00433 0.00016 -0.00418 -2.43821 D9 1.09196 0.00007 -0.00855 -0.00305 -0.01153 1.08043 D10 -2.02132 0.00007 -0.00671 -0.00288 -0.00949 -2.03080 D11 -0.79557 0.00012 0.00546 0.00057 0.00618 -0.78939 D12 -0.58226 0.00014 0.00757 0.00074 0.00845 -0.57381 D13 1.92703 -0.00004 -0.01271 -0.00339 -0.01619 1.91084 D14 -1.18624 -0.00004 -0.01087 -0.00321 -0.01415 -1.20039 D15 0.03950 0.00001 0.00130 0.00023 0.00152 0.04102 D16 0.25282 0.00003 0.00341 0.00040 0.00379 0.25660 D17 2.86635 -0.00011 0.00186 -0.00070 0.00106 2.86741 D18 -3.05035 -0.00011 0.00333 -0.00034 0.00288 -3.04747 D19 -1.48925 -0.00011 -0.00775 -0.00315 -0.01091 -1.50015 D20 2.33009 -0.00013 -0.00352 -0.00180 -0.00537 2.32472 D21 0.41155 -0.00001 0.00050 0.00005 0.00057 0.41212 D22 0.77803 -0.00002 0.00197 0.00041 0.00239 0.78042 D23 2.33914 -0.00002 -0.00912 -0.00240 -0.01140 2.32774 D24 -0.12471 -0.00003 -0.00488 -0.00105 -0.00586 -0.13058 D25 1.82276 0.00005 -0.00061 -0.00009 -0.00071 1.82205 D26 2.18924 0.00005 0.00086 0.00027 0.00111 2.19035 D27 -2.53284 0.00005 -0.01022 -0.00254 -0.01268 -2.54552 D28 1.28649 0.00003 -0.00599 -0.00119 -0.00714 1.27936 D29 2.87669 -0.00004 -0.00344 -0.00026 -0.00377 2.87293 D30 -3.04001 -0.00004 -0.00197 0.00011 -0.00194 -3.04196 D31 -1.47891 -0.00004 -0.01306 -0.00271 -0.01573 -1.49464 D32 2.34043 -0.00006 -0.00883 -0.00135 -0.01019 2.33023 D33 2.45764 -0.00013 -0.00181 -0.00031 -0.00209 2.45555 D34 3.11368 0.00005 -0.00109 0.00162 0.00053 3.11421 D35 -0.01906 0.00001 0.00109 0.00007 0.00114 -0.01792 D36 0.80684 0.00006 0.01089 0.00165 0.01250 0.81933 D37 1.06515 0.00008 0.01198 0.00158 0.01353 1.07868 D38 0.00146 0.00006 0.00096 0.00177 0.00276 0.00421 D39 -3.13128 0.00002 0.00313 0.00022 0.00336 -3.12791 D40 -2.30538 0.00007 0.01294 0.00180 0.01472 -2.29066 D41 -2.04707 0.00009 0.01403 0.00173 0.01575 -2.03132 D42 2.36593 0.00001 -0.00938 0.00043 -0.00887 2.35706 D43 -0.76680 -0.00002 -0.00721 -0.00111 -0.00826 -0.77507 D44 0.05909 0.00002 0.00260 0.00047 0.00309 0.06219 D45 0.31740 0.00004 0.00369 0.00039 0.00412 0.32153 D46 1.85592 -0.00002 -0.01491 -0.00064 -0.01553 1.84039 D47 -1.27682 -0.00006 -0.01273 -0.00219 -0.01492 -1.29174 D48 -0.45092 -0.00001 -0.00293 -0.00061 -0.00357 -0.45449 D49 -0.19261 0.00001 -0.00184 -0.00068 -0.00254 -0.19515 D50 -2.53580 0.00005 -0.01061 -0.00260 -0.01312 -2.54892 D51 -1.48181 -0.00004 -0.01350 -0.00275 -0.01621 -1.49802 D52 -1.49182 -0.00011 -0.00894 -0.00322 -0.01217 -1.50399 D53 2.33602 -0.00002 -0.00905 -0.00243 -0.01136 2.32466 D54 1.28361 0.00003 -0.00608 -0.00114 -0.00717 1.27644 D55 2.33760 -0.00006 -0.00896 -0.00129 -0.01026 2.32734 D56 2.32759 -0.00013 -0.00440 -0.00176 -0.00622 2.32138 D57 -0.12775 -0.00003 -0.00452 -0.00097 -0.00541 -0.13317 D58 1.82223 0.00005 -0.00105 -0.00001 -0.00107 1.82116 D59 2.87622 -0.00004 -0.00394 -0.00016 -0.00416 2.87206 D60 2.86621 -0.00011 0.00062 -0.00063 -0.00012 2.86609 D61 0.41086 -0.00001 0.00051 0.00016 0.00069 0.41155 D62 2.18827 0.00005 0.00044 0.00033 0.00074 2.18901 D63 -3.04093 -0.00004 -0.00245 0.00017 -0.00235 -3.04328 D64 -3.05093 -0.00011 0.00211 -0.00030 0.00169 -3.04924 D65 0.77690 -0.00001 0.00200 0.00050 0.00250 0.77940 D66 0.46604 0.00008 0.00066 0.00022 0.00086 0.46689 D67 -2.66406 0.00000 -0.00144 0.00030 -0.00117 -2.66522 D68 -1.83233 0.00000 0.00315 0.00036 0.00350 -1.82882 D69 -0.08448 -0.00002 -0.00302 -0.00060 -0.00360 -0.08808 D70 -1.95756 0.00001 0.00499 0.00077 0.00574 -1.95182 D71 1.68928 0.00006 -0.00072 -0.00054 -0.00133 1.68796 D72 2.52101 0.00007 0.00387 -0.00048 0.00334 2.52435 D73 -2.01433 0.00005 -0.00230 -0.00144 -0.00376 -2.01809 D74 2.39578 0.00007 0.00571 -0.00006 0.00558 2.40136 D75 -3.11218 0.00000 -0.00274 -0.00009 -0.00289 -3.11507 D76 -2.28045 0.00000 0.00185 -0.00003 0.00178 -2.27867 D77 -0.53261 -0.00002 -0.00433 -0.00099 -0.00532 -0.53793 D78 -2.40569 0.00001 0.00369 0.00039 0.00401 -2.40167 D79 2.58487 0.00006 -0.00256 -0.00038 -0.00306 2.58181 D80 -2.86659 0.00006 0.00203 -0.00031 0.00162 -2.86497 D81 -1.11874 0.00004 -0.00414 -0.00128 -0.00549 -1.12423 D82 -2.99182 0.00006 0.00387 0.00010 0.00385 -2.98797 D83 -0.53431 -0.00002 -0.00403 -0.00101 -0.00505 -0.53936 D84 -1.12096 0.00003 -0.00392 -0.00133 -0.00532 -1.12628 D85 -0.08641 -0.00002 -0.00278 -0.00055 -0.00330 -0.08972 D86 -2.01577 0.00005 -0.00230 -0.00120 -0.00352 -2.01929 D87 -2.40500 0.00000 0.00323 0.00045 0.00362 -2.40138 D88 -2.99164 0.00006 0.00334 0.00013 0.00335 -2.98829 D89 -1.95710 0.00000 0.00448 0.00091 0.00537 -1.95173 D90 2.39673 0.00007 0.00497 0.00026 0.00515 2.40188 D91 -3.11247 0.00000 -0.00275 0.00000 -0.00281 -3.11528 D92 2.58407 0.00006 -0.00264 -0.00033 -0.00308 2.58099 D93 -2.66457 0.00000 -0.00150 0.00046 -0.00107 -2.66564 D94 1.68926 0.00007 -0.00101 -0.00020 -0.00128 1.68797 D95 -2.28140 0.00000 0.00195 -0.00013 0.00178 -2.27962 D96 -2.86804 0.00006 0.00205 -0.00045 0.00150 -2.86654 D97 -1.83350 0.00000 0.00320 0.00034 0.00352 -1.82998 D98 2.52033 0.00007 0.00368 -0.00032 0.00330 2.52363 D99 1.67337 0.00003 0.00358 -0.00029 0.00329 1.67666 D100 1.44409 -0.00004 -0.00797 -0.00048 -0.00842 1.43568 D101 -0.79462 0.00012 0.00533 0.00050 0.00599 -0.78863 D102 -0.58088 0.00013 0.00744 0.00066 0.00825 -0.57263 D103 1.09639 0.00006 -0.00847 -0.00313 -0.01153 1.08485 D104 -2.01658 0.00007 -0.00750 -0.00295 -0.01035 -2.02693 D105 0.04035 0.00001 0.00120 0.00019 0.00138 0.04173 D106 0.25408 0.00003 0.00331 0.00035 0.00365 0.25773 D107 1.93136 -0.00005 -0.01260 -0.00344 -0.01614 1.91521 D108 -1.18161 -0.00004 -0.01163 -0.00327 -0.01496 -1.19657 D109 1.57059 0.00000 -0.00681 0.00036 -0.00639 1.56420 D110 1.78432 0.00001 -0.00470 0.00052 -0.00412 1.78020 D111 -2.82159 -0.00006 -0.02061 -0.00328 -0.02391 -2.84551 D112 0.34863 -0.00005 -0.01964 -0.00310 -0.02273 0.32589 D113 -2.64680 -0.00011 -0.00560 -0.00007 -0.00567 -2.65247 D114 -2.43307 -0.00009 -0.00349 0.00009 -0.00340 -2.43647 D115 -0.75580 -0.00017 -0.01940 -0.00370 -0.02319 -0.77899 D116 2.41442 -0.00016 -0.01843 -0.00352 -0.02201 2.39241 D117 0.05767 0.00002 0.00275 0.00050 0.00328 0.06096 D118 0.31535 0.00004 0.00402 0.00034 0.00441 0.31975 D119 2.36659 0.00001 -0.00923 0.00037 -0.00877 2.35781 D120 -0.76616 -0.00003 -0.00700 -0.00114 -0.00808 -0.77424 D121 -0.45129 -0.00001 -0.00307 -0.00056 -0.00367 -0.45495 D122 -0.19361 0.00001 -0.00180 -0.00073 -0.00254 -0.19616 D123 1.85763 -0.00003 -0.01505 -0.00069 -0.01572 1.84190 D124 -1.27512 -0.00006 -0.01282 -0.00221 -0.01503 -1.29015 D125 0.80445 0.00006 0.01133 0.00171 0.01300 0.81745 D126 1.06213 0.00008 0.01260 0.00154 0.01412 1.07624 D127 3.11337 0.00004 -0.00065 0.00158 0.00094 3.11430 D128 -0.01939 0.00001 0.00159 0.00006 0.00164 -0.01775 D129 -2.30745 0.00007 0.01247 0.00187 0.01432 -2.29313 D130 -2.04977 0.00009 0.01374 0.00171 0.01544 -2.03434 D131 0.00147 0.00005 0.00049 0.00174 0.00226 0.00372 D132 -3.13129 0.00002 0.00273 0.00023 0.00296 -3.12833 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.047300 0.001800 NO RMS Displacement 0.006443 0.001200 NO Predicted change in Energy=-2.847027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719719 1.104382 0.299361 2 1 0 0.660876 0.965767 1.372991 3 1 0 1.179346 2.070709 0.116833 4 6 0 1.559608 0.017891 -0.323946 5 1 0 1.905562 0.220692 -1.323387 6 6 0 1.853931 -1.130321 0.246210 7 1 0 2.437258 -1.878161 -0.256578 8 1 0 1.516092 -1.372711 1.236253 9 6 0 -0.720223 1.105122 -0.299298 10 1 0 -0.662026 0.967378 -1.373060 11 1 0 -1.179014 2.071604 -0.115591 12 6 0 -1.560725 0.018573 0.323349 13 1 0 -1.910229 0.222369 1.321340 14 6 0 -1.852146 -1.130798 -0.246225 15 1 0 -2.436110 -1.878620 0.255868 16 1 0 -1.511182 -1.374256 -1.234928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084139 0.000000 3 H 1.085523 1.751468 0.000000 4 C 1.508107 2.141444 2.133763 0.000000 5 H 2.195551 3.061835 2.454422 1.076891 0.000000 6 C 2.506624 2.662067 3.273896 1.315331 2.071603 7 H 3.486341 3.728130 4.161172 2.090412 2.413703 8 H 2.765496 2.493707 3.636432 2.090428 3.040128 9 C 1.559431 2.173339 2.171148 2.525927 2.953933 10 H 2.173702 3.048093 2.613001 2.633975 2.674419 11 H 2.170919 2.612268 2.369785 3.429460 3.794635 12 C 2.525862 2.633332 3.429562 3.186764 3.842881 13 H 2.956182 2.676918 3.796402 3.845588 4.642720 14 C 3.450823 3.651401 4.423958 3.600776 4.136081 15 H 4.342747 4.350842 5.356123 4.460796 5.074571 16 H 3.670778 4.122474 4.575367 3.492523 3.771714 6 7 8 9 10 6 C 0.000000 7 H 1.073467 0.000000 8 H 1.073813 1.825533 0.000000 9 C 3.452688 4.344133 3.674055 0.000000 10 H 3.654096 4.353066 4.126588 1.084124 0.000000 11 H 4.425153 5.357046 4.577595 1.085506 1.751519 12 C 3.603579 4.462934 3.497980 1.508218 2.141423 13 H 4.141808 5.079635 3.780369 2.195868 3.061510 14 C 3.738649 4.354037 3.687992 2.506672 2.662421 15 H 4.354825 4.900237 4.103291 3.486431 3.728336 16 H 3.684734 4.098935 3.907829 2.765563 2.494674 11 12 13 14 15 11 H 0.000000 12 C 2.133848 0.000000 13 H 2.453388 1.076881 0.000000 14 C 3.274989 1.315445 2.071641 0.000000 15 H 4.162036 2.090501 2.413698 1.073475 0.000000 16 H 3.638297 2.090611 3.040224 1.073807 1.825472 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 -0.723997 1.106515 -0.287022 2 1 0 -0.683489 0.968016 -1.361515 3 1 0 -1.179870 2.073093 -0.096584 4 6 0 -1.553834 0.020444 0.350324 5 1 0 -1.882633 0.223312 1.355525 6 6 0 -1.858499 -1.127510 -0.214899 7 1 0 -2.433653 -1.875068 0.297630 8 1 0 -1.537678 -1.369965 -1.210571 9 6 0 0.725909 1.106299 0.287084 10 1 0 0.685881 0.968439 1.361662 11 1 0 1.182099 2.072529 0.095734 12 6 0 1.555050 0.019330 -0.349896 13 1 0 1.887670 0.223055 -1.353655 14 6 0 1.855409 -1.130298 0.214494 15 1 0 2.430304 -1.878402 -0.297547 16 1 0 1.531146 -1.373689 1.208816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1504911 2.5581339 1.9254648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0067991824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690445885 A.U. after 10 cycles Convg = 0.2863D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071920 -0.000207787 -0.000057429 2 1 0.000013196 0.000303143 0.000012906 3 1 0.000214448 -0.000251044 -0.000349064 4 6 0.000318981 0.000539439 0.000073874 5 1 -0.000156567 -0.000139666 -0.000103725 6 6 0.000191622 -0.000119756 0.000244650 7 1 0.000010638 -0.000118473 0.000105884 8 1 0.000336467 -0.000011638 0.000247555 9 6 0.000051081 -0.000223701 0.000130207 10 1 0.000034835 0.000313892 -0.000015890 11 1 -0.000237356 -0.000256324 0.000315732 12 6 -0.000400434 0.000439767 -0.000206143 13 1 0.000200524 -0.000141957 0.000114989 14 6 -0.000170074 -0.000019481 -0.000163540 15 1 -0.000007012 -0.000112233 -0.000100497 16 1 -0.000328430 0.000005819 -0.000249510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539439 RMS 0.000216445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000216399 RMS 0.000055492 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -7.35D-05 DEPred=-2.85D-05 R= 2.58D+00 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D+00 4.5671D-01 Trust test= 2.58D+00 RLast= 1.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 Eigenvalues --- 0.00064 0.00304 0.00711 0.01333 0.01596 Eigenvalues --- 0.02016 0.02037 0.02788 0.02832 0.02959 Eigenvalues --- 0.03272 0.03301 0.03877 0.04140 0.04519 Eigenvalues --- 0.04999 0.05114 0.05280 0.05457 0.06043 Eigenvalues --- 0.06625 0.07328 0.08189 0.08281 0.09127 Eigenvalues --- 0.09641 0.10766 0.11925 0.20045 0.20607 Eigenvalues --- 0.23220 0.24051 0.25264 0.26722 0.28717 Eigenvalues --- 0.29709 0.30843 0.31759 0.34023 0.36483 Eigenvalues --- 0.36525 0.42554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.43803074D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73245 -1.58643 0.96235 -0.10926 0.00089 Iteration 1 RMS(Cart)= 0.00362469 RMS(Int)= 0.00001845 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00001339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001339 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04873 0.00004 0.00014 -0.00009 0.00005 2.04878 R2 2.05134 -0.00007 0.00010 -0.00025 -0.00013 2.05121 R3 2.84991 -0.00014 0.00117 -0.00062 0.00052 2.85043 R4 2.94690 0.00000 0.00019 0.00016 0.00034 2.94724 R5 4.10770 -0.00005 0.00010 0.00028 0.00036 4.10806 R6 4.10244 0.00004 0.00581 -0.00017 0.00563 4.10807 R7 4.77319 -0.00005 -0.00299 -0.00010 -0.00310 4.77009 R8 4.10702 -0.00004 -0.00019 0.00037 0.00017 4.10719 R9 4.97628 0.00001 -0.00477 0.00115 -0.00359 4.97268 R10 4.10288 0.00004 0.00590 -0.00014 0.00576 4.10863 R11 2.03503 0.00002 -0.00003 0.00017 0.00014 2.03517 R12 2.48562 0.00022 -0.00045 0.00061 0.00020 2.48582 R13 4.77331 -0.00006 -0.00290 -0.00027 -0.00318 4.77013 R14 4.97749 -0.00001 -0.00423 0.00088 -0.00332 4.97417 R15 6.80448 0.00004 -0.00015 0.00260 0.00245 6.80693 R16 6.59991 0.00011 0.00991 0.00651 0.01643 6.61634 R17 2.02856 0.00003 -0.00006 0.00010 0.00003 2.02858 R18 2.02921 0.00002 0.00011 -0.00013 0.00000 2.02921 R19 6.80978 0.00006 -0.00070 0.00274 0.00204 6.81182 R20 7.06502 0.00007 0.01132 0.00866 0.01998 7.08500 R21 8.22943 0.00004 0.00783 0.00888 0.01671 8.24614 R22 6.96314 0.00018 0.02290 0.01386 0.03675 6.99989 R23 8.22794 0.00005 0.00773 0.00894 0.01667 8.24461 R24 6.61022 0.00013 0.00911 0.00668 0.01580 6.62602 R25 6.96930 0.00017 0.02268 0.01379 0.03645 7.00575 R26 2.04870 0.00006 0.00014 -0.00009 0.00004 2.04874 R27 2.05131 -0.00007 0.00009 -0.00022 -0.00012 2.05119 R28 2.85012 -0.00016 0.00123 -0.00064 0.00056 2.85067 R29 2.03501 0.00001 0.00000 0.00012 0.00012 2.03513 R30 2.48583 0.00012 -0.00015 -0.00006 -0.00018 2.48565 R31 2.02857 0.00003 -0.00006 0.00010 0.00002 2.02860 R32 2.02920 0.00003 0.00011 -0.00012 0.00001 2.02921 A1 1.87897 -0.00005 -0.00037 0.00036 -0.00004 1.87893 A2 1.92561 0.00013 0.00084 -0.00015 0.00071 1.92632 A3 2.37369 0.00003 -0.00026 0.00030 0.00003 2.37372 A4 1.77091 -0.00013 -0.00068 -0.00042 -0.00108 1.76983 A5 1.91349 -0.00012 -0.00168 -0.00040 -0.00206 1.91142 A6 1.76796 -0.00006 0.00278 -0.00071 0.00208 1.77004 A7 1.51234 0.00013 0.00609 0.00048 0.00656 1.51890 A8 2.44424 0.00005 0.00576 0.00016 0.00590 2.45014 A9 2.38776 0.00001 -0.00307 0.00034 -0.00274 2.38502 A10 1.76913 0.00006 -0.00328 -0.00034 -0.00362 1.76551 A11 0.82990 -0.00002 -0.00068 0.00001 -0.00067 0.82924 A12 0.93516 0.00004 0.00101 -0.00019 0.00082 0.93598 A13 0.93191 -0.00009 -0.00034 -0.00031 -0.00065 0.93126 A14 2.01177 0.00002 -0.00210 -0.00003 -0.00216 2.00961 A15 2.18262 -0.00005 0.00179 0.00039 0.00217 2.18479 A16 1.25899 -0.00001 0.00165 0.00002 0.00166 1.26065 A17 1.47596 -0.00001 0.00090 -0.00051 0.00038 1.47635 A18 2.08840 0.00002 0.00030 -0.00036 -0.00002 2.08838 A19 1.79051 0.00000 -0.00617 -0.00114 -0.00732 1.78319 A20 1.40344 -0.00004 -0.00734 -0.00145 -0.00879 1.39465 A21 1.96546 -0.00005 -0.00771 -0.00270 -0.01042 1.95504 A22 1.68650 -0.00005 -0.00793 -0.00281 -0.01073 1.67577 A23 2.18154 -0.00005 0.00495 0.00157 0.00651 2.18804 A24 2.31320 0.00002 0.00581 0.00221 0.00801 2.32122 A25 0.76974 -0.00002 0.00070 -0.00041 0.00029 0.77003 A26 0.90273 -0.00002 -0.00030 -0.00085 -0.00116 0.90158 A27 0.82904 0.00003 0.00096 -0.00047 0.00049 0.82953 A28 0.79287 0.00003 -0.00022 -0.00093 -0.00116 0.79171 A29 2.12552 0.00002 -0.00075 0.00048 -0.00028 2.12525 A30 2.12504 0.00001 0.00019 0.00009 0.00028 2.12532 A31 1.06893 -0.00002 -0.00349 -0.00151 -0.00500 1.06393 A32 1.50127 -0.00001 -0.00436 -0.00245 -0.00681 1.49445 A33 2.03258 -0.00003 0.00056 -0.00056 0.00000 2.03258 A34 2.41441 -0.00001 -0.00272 -0.00001 -0.00274 2.41167 A35 2.00055 -0.00004 -0.00120 0.00028 -0.00093 1.99963 A36 1.83576 -0.00002 -0.00172 0.00085 -0.00087 1.83489 A37 1.21240 0.00005 0.00565 0.00305 0.00870 1.22110 A38 1.63919 0.00005 0.00559 0.00256 0.00815 1.64733 A39 0.49758 0.00002 -0.00081 -0.00063 -0.00145 0.49613 A40 0.58145 0.00001 -0.00107 -0.00080 -0.00187 0.57958 A41 0.42713 0.00000 -0.00003 -0.00048 -0.00051 0.42663 A42 0.82991 -0.00002 -0.00068 0.00002 -0.00066 0.82924 A43 0.93521 0.00003 0.00103 -0.00020 0.00083 0.93604 A44 2.37437 0.00001 0.00001 0.00021 0.00022 2.37459 A45 1.76752 -0.00005 0.00262 -0.00067 0.00196 1.76948 A46 0.93182 -0.00008 -0.00035 -0.00027 -0.00062 0.93119 A47 1.77151 -0.00015 -0.00040 -0.00054 -0.00093 1.77059 A48 1.51214 0.00013 0.00605 0.00046 0.00649 1.51863 A49 2.38743 0.00003 -0.00322 0.00045 -0.00278 2.38465 A50 2.44395 0.00005 0.00571 0.00018 0.00586 2.44981 A51 1.76902 0.00006 -0.00334 -0.00027 -0.00359 1.76542 A52 1.87909 -0.00006 -0.00029 0.00028 -0.00003 1.87906 A53 1.92546 0.00015 0.00078 -0.00006 0.00074 1.92620 A54 1.91349 -0.00013 -0.00175 -0.00044 -0.00218 1.91131 A55 0.76893 -0.00001 0.00070 -0.00031 0.00037 0.76930 A56 0.90119 0.00000 -0.00030 -0.00074 -0.00105 0.90014 A57 1.79309 -0.00001 -0.00623 -0.00118 -0.00742 1.78567 A58 2.17914 -0.00003 0.00511 0.00167 0.00677 2.18590 A59 0.82820 0.00003 0.00099 -0.00045 0.00052 0.82872 A60 0.79114 0.00003 -0.00022 -0.00088 -0.00110 0.79005 A61 1.40640 -0.00004 -0.00744 -0.00148 -0.00891 1.39749 A62 2.31010 0.00003 0.00601 0.00226 0.00825 2.31835 A63 1.25853 0.00000 0.00168 0.00005 0.00172 1.26025 A64 1.96894 -0.00006 -0.00771 -0.00282 -0.01053 1.95842 A65 1.47475 0.00000 0.00095 -0.00047 0.00046 1.47521 A66 1.68996 -0.00006 -0.00793 -0.00291 -0.01084 1.67912 A67 2.01210 0.00001 -0.00219 0.00000 -0.00223 2.00988 A68 2.18239 -0.00003 0.00189 0.00045 0.00232 2.18471 A69 2.08831 0.00002 0.00029 -0.00044 -0.00011 2.08821 A70 0.49759 0.00003 -0.00083 -0.00054 -0.00138 0.49621 A71 0.58129 0.00002 -0.00113 -0.00069 -0.00183 0.57946 A72 1.07094 -0.00002 -0.00368 -0.00149 -0.00517 1.06577 A73 2.41549 0.00000 -0.00272 0.00005 -0.00268 2.41281 A74 0.42741 0.00000 -0.00003 -0.00050 -0.00053 0.42687 A75 1.50350 0.00000 -0.00458 -0.00238 -0.00695 1.49655 A76 2.00144 -0.00005 -0.00114 0.00024 -0.00090 2.00054 A77 1.20904 0.00005 0.00576 0.00311 0.00886 1.21790 A78 1.83705 -0.00002 -0.00166 0.00079 -0.00087 1.83618 A79 1.63609 0.00006 0.00570 0.00258 0.00828 1.64437 A80 2.12549 0.00002 -0.00076 0.00044 -0.00033 2.12516 A81 2.12519 0.00001 0.00020 0.00004 0.00025 2.12544 A82 2.03247 -0.00003 0.00055 -0.00047 0.00008 2.03254 D1 -2.85043 0.00001 -0.00905 -0.00189 -0.01095 -2.86137 D2 0.32153 0.00007 -0.00837 -0.00209 -0.01047 0.31106 D3 1.56294 0.00007 -0.00145 0.00113 -0.00032 1.56261 D4 1.77852 0.00007 -0.00081 0.00145 0.00063 1.77915 D5 -0.78397 -0.00005 -0.01002 -0.00179 -0.01183 -0.79580 D6 2.38798 0.00001 -0.00934 -0.00199 -0.01135 2.37663 D7 -2.65379 0.00001 -0.00242 0.00123 -0.00121 -2.65500 D8 -2.43821 0.00002 -0.00178 0.00155 -0.00025 -2.43846 D9 1.08043 0.00003 -0.00439 -0.00127 -0.00565 1.07478 D10 -2.03080 0.00008 -0.00371 -0.00146 -0.00517 -2.03598 D11 -0.78939 0.00009 0.00321 0.00176 0.00497 -0.78442 D12 -0.57381 0.00009 0.00385 0.00208 0.00593 -0.56789 D13 1.91084 -0.00006 -0.00688 -0.00245 -0.00933 1.90151 D14 -1.20039 0.00000 -0.00620 -0.00265 -0.00886 -1.20925 D15 0.04102 0.00000 0.00072 0.00057 0.00129 0.04231 D16 0.25660 0.00001 0.00136 0.00089 0.00224 0.25885 D17 2.86741 -0.00004 -0.00056 -0.00099 -0.00157 2.86584 D18 -3.04747 -0.00004 -0.00004 -0.00080 -0.00086 -3.04833 D19 -1.50015 -0.00012 -0.00545 -0.00381 -0.00927 -1.50942 D20 2.32472 -0.00010 -0.00356 -0.00344 -0.00703 2.31769 D21 0.41212 0.00005 0.00017 0.00040 0.00055 0.41267 D22 0.78042 0.00005 0.00069 0.00059 0.00127 0.78169 D23 2.32774 -0.00002 -0.00472 -0.00242 -0.00714 2.32060 D24 -0.13058 0.00000 -0.00283 -0.00205 -0.00490 -0.13547 D25 1.82205 0.00008 0.00035 0.00116 0.00150 1.82355 D26 2.19035 0.00008 0.00087 0.00135 0.00221 2.19257 D27 -2.54552 0.00001 -0.00454 -0.00166 -0.00620 -2.55171 D28 1.27936 0.00003 -0.00265 -0.00129 -0.00395 1.27540 D29 2.87293 0.00007 -0.00083 0.00139 0.00054 2.87347 D30 -3.04196 0.00007 -0.00030 0.00158 0.00126 -3.04070 D31 -1.49464 0.00000 -0.00572 -0.00143 -0.00715 -1.50179 D32 2.33023 0.00002 -0.00383 -0.00106 -0.00491 2.32532 D33 2.45555 -0.00009 -0.00150 -0.00071 -0.00222 2.45333 D34 3.11421 -0.00004 0.00047 0.00099 0.00147 3.11568 D35 -0.01792 -0.00005 0.00121 0.00020 0.00141 -0.01650 D36 0.81933 -0.00002 0.00477 0.00161 0.00638 0.82572 D37 1.07868 0.00001 0.00496 0.00216 0.00711 1.08579 D38 0.00421 0.00002 0.00122 0.00078 0.00200 0.00622 D39 -3.12791 0.00001 0.00196 -0.00001 0.00194 -3.12597 D40 -2.29066 0.00003 0.00552 0.00139 0.00691 -2.28375 D41 -2.03132 0.00006 0.00571 0.00195 0.00764 -2.02368 D42 2.35706 -0.00002 -0.00283 0.00036 -0.00244 2.35462 D43 -0.77507 -0.00002 -0.00209 -0.00043 -0.00250 -0.77757 D44 0.06219 0.00000 0.00147 0.00098 0.00246 0.06465 D45 0.32153 0.00003 0.00166 0.00154 0.00320 0.32472 D46 1.84039 0.00000 -0.00528 -0.00008 -0.00536 1.83503 D47 -1.29174 -0.00001 -0.00454 -0.00087 -0.00542 -1.29716 D48 -0.45449 0.00002 -0.00098 0.00053 -0.00045 -0.45494 D49 -0.19515 0.00005 -0.00080 0.00109 0.00028 -0.19487 D50 -2.54892 0.00000 -0.00471 -0.00156 -0.00626 -2.55518 D51 -1.49802 0.00000 -0.00590 -0.00134 -0.00724 -1.50526 D52 -1.50399 -0.00011 -0.00588 -0.00365 -0.00954 -1.51352 D53 2.32466 -0.00003 -0.00476 -0.00237 -0.00712 2.31753 D54 1.27644 0.00002 -0.00270 -0.00127 -0.00397 1.27247 D55 2.32734 0.00001 -0.00389 -0.00104 -0.00495 2.32239 D56 2.32138 -0.00009 -0.00387 -0.00336 -0.00725 2.31413 D57 -0.13317 -0.00001 -0.00275 -0.00207 -0.00483 -0.13800 D58 1.82116 0.00007 0.00025 0.00113 0.00137 1.82253 D59 2.87206 0.00006 -0.00094 0.00135 0.00040 2.87246 D60 2.86609 -0.00004 -0.00092 -0.00096 -0.00190 2.86419 D61 0.41155 0.00004 0.00020 0.00033 0.00051 0.41206 D62 2.18901 0.00008 0.00074 0.00138 0.00211 2.19112 D63 -3.04328 0.00007 -0.00045 0.00160 0.00114 -3.04214 D64 -3.04924 -0.00004 -0.00042 -0.00071 -0.00116 -3.05040 D65 0.77940 0.00004 0.00069 0.00057 0.00125 0.78065 D66 0.46689 0.00009 0.00088 0.00059 0.00148 0.46837 D67 -2.66522 0.00006 -0.00048 0.00075 0.00025 -2.66498 D68 -1.82882 0.00002 0.00101 0.00066 0.00168 -1.82715 D69 -0.08808 0.00000 -0.00173 -0.00132 -0.00304 -0.09112 D70 -1.95182 -0.00002 0.00251 -0.00047 0.00203 -1.94979 D71 1.68796 0.00003 -0.00011 0.00026 0.00012 1.68807 D72 2.52435 -0.00001 0.00138 0.00018 0.00155 2.52590 D73 -2.01809 -0.00003 -0.00136 -0.00180 -0.00317 -2.02126 D74 2.40136 -0.00005 0.00287 -0.00095 0.00190 2.40326 D75 -3.11507 0.00007 -0.00090 0.00122 0.00030 -3.11478 D76 -2.27867 0.00004 0.00059 0.00114 0.00173 -2.27694 D77 -0.53793 0.00001 -0.00215 -0.00084 -0.00299 -0.54092 D78 -2.40167 0.00000 0.00208 0.00001 0.00208 -2.39959 D79 2.58181 0.00006 -0.00090 0.00105 0.00014 2.58195 D80 -2.86497 0.00003 0.00059 0.00097 0.00157 -2.86340 D81 -1.12423 0.00000 -0.00215 -0.00101 -0.00315 -1.12738 D82 -2.98797 -0.00001 0.00209 -0.00016 0.00192 -2.98605 D83 -0.53936 0.00001 -0.00211 -0.00081 -0.00291 -0.54227 D84 -1.12628 0.00001 -0.00214 -0.00093 -0.00307 -1.12935 D85 -0.08972 -0.00001 -0.00167 -0.00133 -0.00300 -0.09272 D86 -2.01929 -0.00003 -0.00121 -0.00187 -0.00309 -2.02238 D87 -2.40138 0.00000 0.00190 -0.00002 0.00187 -2.39951 D88 -2.98829 0.00000 0.00186 -0.00015 0.00171 -2.98658 D89 -1.95173 -0.00002 0.00233 -0.00054 0.00178 -1.94995 D90 2.40188 -0.00004 0.00279 -0.00108 0.00169 2.40357 D91 -3.11528 0.00006 -0.00090 0.00115 0.00023 -3.11506 D92 2.58099 0.00006 -0.00094 0.00103 0.00007 2.58105 D93 -2.66564 0.00004 -0.00047 0.00063 0.00014 -2.66550 D94 1.68797 0.00002 -0.00001 0.00009 0.00005 1.68802 D95 -2.27962 0.00005 0.00051 0.00126 0.00178 -2.27784 D96 -2.86654 0.00005 0.00047 0.00114 0.00162 -2.86492 D97 -1.82998 0.00003 0.00094 0.00075 0.00169 -1.82829 D98 2.52363 0.00000 0.00140 0.00020 0.00160 2.52523 D99 1.67666 0.00003 0.00073 0.00117 0.00192 1.67858 D100 1.43568 -0.00004 -0.00249 -0.00179 -0.00428 1.43139 D101 -0.78863 0.00008 0.00316 0.00169 0.00485 -0.78378 D102 -0.57263 0.00008 0.00381 0.00198 0.00580 -0.56683 D103 1.08485 0.00001 -0.00441 -0.00145 -0.00586 1.07900 D104 -2.02693 0.00007 -0.00397 -0.00157 -0.00554 -2.03247 D105 0.04173 0.00001 0.00069 0.00059 0.00127 0.04301 D106 0.25773 0.00001 0.00135 0.00089 0.00222 0.25995 D107 1.91521 -0.00006 -0.00688 -0.00255 -0.00943 1.90578 D108 -1.19657 0.00000 -0.00644 -0.00266 -0.00911 -1.20569 D109 1.56420 0.00008 -0.00126 0.00113 -0.00013 1.56407 D110 1.78020 0.00008 -0.00060 0.00143 0.00082 1.78101 D111 -2.84551 0.00001 -0.00882 -0.00201 -0.01084 -2.85634 D112 0.32589 0.00007 -0.00838 -0.00212 -0.01052 0.31537 D113 -2.65247 0.00001 -0.00221 0.00117 -0.00106 -2.65353 D114 -2.43647 0.00001 -0.00156 0.00146 -0.00011 -2.43658 D115 -0.77899 -0.00006 -0.00978 -0.00197 -0.01176 -0.79075 D116 2.39241 0.00000 -0.00934 -0.00208 -0.01145 2.38096 D117 0.06096 0.00000 0.00151 0.00097 0.00249 0.06345 D118 0.31975 0.00004 0.00170 0.00161 0.00332 0.32307 D119 2.35781 -0.00001 -0.00287 0.00044 -0.00241 2.35540 D120 -0.77424 -0.00003 -0.00201 -0.00049 -0.00249 -0.77673 D121 -0.45495 0.00001 -0.00105 0.00050 -0.00055 -0.45550 D122 -0.19616 0.00005 -0.00085 0.00114 0.00028 -0.19588 D123 1.84190 0.00000 -0.00542 -0.00003 -0.00545 1.83645 D124 -1.29015 -0.00001 -0.00456 -0.00096 -0.00553 -1.29568 D125 0.81745 -0.00002 0.00493 0.00157 0.00651 0.82395 D126 1.07624 0.00002 0.00513 0.00221 0.00733 1.08358 D127 3.11430 -0.00003 0.00056 0.00104 0.00161 3.11591 D128 -0.01775 -0.00005 0.00141 0.00011 0.00153 -0.01622 D129 -2.29313 0.00003 0.00543 0.00144 0.00687 -2.28627 D130 -2.03434 0.00008 0.00562 0.00209 0.00769 -2.02664 D131 0.00372 0.00002 0.00105 0.00091 0.00197 0.00569 D132 -3.12833 0.00001 0.00191 -0.00001 0.00189 -3.12644 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.022554 0.001800 NO RMS Displacement 0.003627 0.001200 NO Predicted change in Energy=-1.145415D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719319 1.105038 0.300588 2 1 0 0.658489 0.966905 1.374197 3 1 0 1.183753 2.069067 0.118502 4 6 0 1.557226 0.016343 -0.322209 5 1 0 1.894935 0.216057 -1.325164 6 6 0 1.858725 -1.129046 0.250118 7 1 0 2.441444 -1.876563 -0.253883 8 1 0 1.527848 -1.369362 1.243011 9 6 0 -0.719763 1.105688 -0.300604 10 1 0 -0.659709 0.968566 -1.374365 11 1 0 -1.183458 2.069802 -0.117146 12 6 0 -1.558203 0.016851 0.321537 13 1 0 -1.899392 0.217569 1.323094 14 6 0 -1.856977 -1.129499 -0.250095 15 1 0 -2.440386 -1.876876 0.253332 16 1 0 -1.523117 -1.370922 -1.241722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084167 0.000000 3 H 1.085452 1.751409 0.000000 4 C 1.508384 2.142217 2.132460 0.000000 5 H 2.194410 3.062536 2.454303 1.076964 0.000000 6 C 2.508371 2.664045 3.271213 1.315437 2.071744 7 H 3.487564 3.730267 4.157939 2.090359 2.413581 8 H 2.768489 2.496225 3.633967 2.090682 3.040366 9 C 1.559612 2.173430 2.174195 2.524246 2.945813 10 H 2.173893 3.048318 2.614977 2.632216 2.663625 11 H 2.173898 2.614049 2.378911 3.430757 3.791066 12 C 2.524222 2.631430 3.430909 3.181243 3.830858 13 H 2.948010 2.665872 3.792739 3.833500 4.627115 14 C 3.454520 3.655243 4.428625 3.602073 4.128334 15 H 4.344856 4.352752 5.359386 4.460541 5.066264 16 H 3.679350 4.131328 4.583763 3.501217 3.769423 6 7 8 9 10 6 C 0.000000 7 H 1.073480 0.000000 8 H 1.073810 1.825542 0.000000 9 C 3.456288 4.346174 3.682441 0.000000 10 H 3.658063 4.355156 4.135452 1.084145 0.000000 11 H 4.429717 5.360262 4.585745 1.085443 1.751466 12 C 3.604661 4.462433 3.506339 1.508512 2.142227 13 H 4.133775 5.071006 3.777662 2.194693 3.062204 14 C 3.749221 4.362859 3.707281 2.508359 2.664453 15 H 4.363670 4.908109 4.121154 3.487560 3.730515 16 H 3.704180 4.116946 3.934754 2.768515 2.497253 11 12 13 14 15 11 H 0.000000 12 C 2.132484 0.000000 13 H 2.453084 1.076946 0.000000 14 C 3.272129 1.315350 2.071548 0.000000 15 H 4.158532 2.090238 2.413247 1.073488 0.000000 16 H 3.635742 2.090675 3.040257 1.073812 1.825529 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 -0.724406 1.107061 -0.286439 2 1 0 -0.684670 0.969012 -1.361046 3 1 0 -1.184660 2.071324 -0.095207 4 6 0 -1.550563 0.018756 0.352528 5 1 0 -1.868474 0.218546 1.361918 6 6 0 -1.863832 -1.126405 -0.213901 7 1 0 -2.436987 -1.873659 0.301332 8 1 0 -1.552577 -1.366795 -1.213102 9 6 0 0.726164 1.106860 0.286480 10 1 0 0.687056 0.969654 1.361197 11 1 0 1.186708 2.070741 0.094078 12 6 0 1.551673 0.017632 -0.352054 13 1 0 1.873309 0.218272 -1.360075 14 6 0 1.860946 -1.128942 0.213511 15 1 0 2.433983 -1.876583 -0.301307 16 1 0 1.546421 -1.370290 1.211457 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1513367 2.5534508 1.9239211 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9641976403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690475012 A.U. after 9 cycles Convg = 0.7059D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082992 -0.000575437 -0.000130387 2 1 0.000074360 0.000263904 0.000000125 3 1 -0.000145883 -0.000031042 -0.000437179 4 6 0.000359339 0.000477805 0.000040301 5 1 -0.000008126 -0.000186415 -0.000045398 6 6 0.000089494 0.000136843 0.000207446 7 1 -0.000048885 -0.000132042 0.000096881 8 1 0.000368173 0.000029857 0.000279898 9 6 0.000045552 -0.000572332 0.000217161 10 1 -0.000016445 0.000270848 -0.000004844 11 1 0.000121837 -0.000038213 0.000393825 12 6 -0.000387270 0.000616768 -0.000051418 13 1 0.000057300 -0.000178394 0.000068547 14 6 -0.000113317 0.000019860 -0.000254335 15 1 0.000054088 -0.000136473 -0.000101709 16 1 -0.000367225 0.000034461 -0.000278913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616768 RMS 0.000244591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222573 RMS 0.000055361 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -2.91D-05 DEPred=-1.15D-05 R= 2.54D+00 SS= 1.41D+00 RLast= 9.48D-02 DXNew= 5.0454D+00 2.8448D-01 Trust test= 2.54D+00 RLast= 9.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 0 Eigenvalues --- 0.00056 0.00219 0.00474 0.01179 0.01592 Eigenvalues --- 0.01912 0.02014 0.02610 0.02834 0.02964 Eigenvalues --- 0.03269 0.03316 0.03878 0.04143 0.04539 Eigenvalues --- 0.04982 0.05116 0.05199 0.05972 0.06621 Eigenvalues --- 0.06670 0.07341 0.08230 0.08336 0.09096 Eigenvalues --- 0.09260 0.10706 0.11034 0.20220 0.20606 Eigenvalues --- 0.23208 0.24085 0.24803 0.26744 0.28733 Eigenvalues --- 0.29669 0.30797 0.31766 0.34056 0.36484 Eigenvalues --- 0.36520 0.42368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.39619189D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57500 -1.47408 -0.64497 0.65966 -0.11562 Iteration 1 RMS(Cart)= 0.00739609 RMS(Int)= 0.00006439 Iteration 2 RMS(Cart)= 0.00004683 RMS(Int)= 0.00004234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04878 0.00005 0.00011 0.00009 0.00019 2.04897 R2 2.05121 -0.00001 -0.00007 0.00001 -0.00003 2.05117 R3 2.85043 -0.00020 0.00086 -0.00003 0.00073 2.85116 R4 2.94724 -0.00001 0.00093 -0.00061 0.00032 2.94756 R5 4.10806 -0.00006 0.00076 -0.00020 0.00052 4.10858 R6 4.10807 -0.00005 0.00849 -0.00108 0.00741 4.11548 R7 4.77009 -0.00007 -0.00236 0.00016 -0.00222 4.76787 R8 4.10719 -0.00005 0.00063 -0.00005 0.00055 4.10773 R9 4.97268 0.00001 -0.00236 0.00346 0.00114 4.97383 R10 4.10863 -0.00006 0.00857 -0.00124 0.00733 4.11596 R11 2.03517 0.00001 0.00017 0.00002 0.00019 2.03536 R12 2.48582 0.00003 0.00023 -0.00071 -0.00036 2.48546 R13 4.77013 -0.00005 -0.00251 0.00027 -0.00225 4.76788 R14 4.97417 0.00002 -0.00223 0.00330 0.00111 4.97528 R15 6.80693 0.00004 0.01004 0.00161 0.01166 6.81860 R16 6.61634 0.00012 0.02935 0.00768 0.03708 6.65342 R17 2.02858 0.00003 0.00003 -0.00002 -0.00004 2.02855 R18 2.02921 0.00002 0.00010 -0.00001 0.00015 2.02936 R19 6.81182 0.00003 0.00952 0.00134 0.01088 6.82271 R20 7.08500 0.00006 0.03742 0.01070 0.04811 7.13311 R21 8.24614 0.00003 0.03408 0.00829 0.04235 8.28850 R22 6.99989 0.00018 0.06017 0.02038 0.08050 7.08038 R23 8.24461 0.00003 0.03404 0.00823 0.04226 8.28687 R24 6.62602 0.00011 0.02860 0.00722 0.03587 6.66189 R25 7.00575 0.00019 0.05983 0.02023 0.08000 7.08575 R26 2.04874 0.00006 0.00010 0.00010 0.00019 2.04893 R27 2.05119 -0.00001 -0.00005 0.00000 -0.00003 2.05116 R28 2.85067 -0.00022 0.00087 -0.00011 0.00066 2.85134 R29 2.03513 0.00001 0.00015 0.00006 0.00022 2.03535 R30 2.48565 0.00011 -0.00028 -0.00003 -0.00019 2.48546 R31 2.02860 0.00002 0.00002 -0.00003 -0.00004 2.02855 R32 2.02921 0.00001 0.00012 -0.00003 0.00015 2.02936 A1 1.87893 -0.00003 -0.00031 0.00021 -0.00017 1.87876 A2 1.92632 0.00009 0.00139 -0.00043 0.00099 1.92730 A3 2.37372 0.00002 0.00026 0.00090 0.00113 2.37485 A4 1.76983 -0.00011 -0.00195 -0.00138 -0.00330 1.76653 A5 1.91142 -0.00004 -0.00398 -0.00008 -0.00401 1.90741 A6 1.77004 -0.00010 0.00248 -0.00204 0.00047 1.77051 A7 1.51890 -0.00003 0.00944 0.00039 0.00980 1.52870 A8 2.45014 -0.00008 0.00785 0.00040 0.00817 2.45831 A9 2.38502 0.00008 -0.00305 0.00144 -0.00164 2.38338 A10 1.76551 0.00009 -0.00370 -0.00140 -0.00508 1.76043 A11 0.82924 0.00001 -0.00109 0.00022 -0.00088 0.82835 A12 0.93598 0.00001 0.00101 -0.00016 0.00084 0.93682 A13 0.93126 -0.00006 -0.00160 0.00003 -0.00157 0.92968 A14 2.00961 0.00005 -0.00277 -0.00013 -0.00299 2.00662 A15 2.18479 -0.00005 0.00311 0.00035 0.00342 2.18821 A16 1.26065 -0.00003 0.00106 0.00065 0.00169 1.26234 A17 1.47635 -0.00003 -0.00085 -0.00048 -0.00138 1.47497 A18 2.08838 0.00000 -0.00036 -0.00022 -0.00044 2.08794 A19 1.78319 0.00005 -0.01013 -0.00148 -0.01165 1.77155 A20 1.39465 0.00001 -0.01212 -0.00209 -0.01418 1.38047 A21 1.95504 -0.00003 -0.01477 -0.00503 -0.01981 1.93522 A22 1.67577 -0.00004 -0.01489 -0.00553 -0.02041 1.65535 A23 2.18804 -0.00006 0.00955 0.00216 0.01169 2.19974 A24 2.32122 0.00001 0.01190 0.00396 0.01585 2.33706 A25 0.77003 -0.00004 -0.00054 -0.00019 -0.00075 0.76928 A26 0.90158 -0.00004 -0.00258 -0.00100 -0.00361 0.89797 A27 0.82953 -0.00001 -0.00001 -0.00049 -0.00050 0.82902 A28 0.79171 -0.00001 -0.00221 -0.00133 -0.00354 0.78817 A29 2.12525 0.00000 -0.00019 -0.00003 -0.00025 2.12500 A30 2.12532 0.00004 0.00036 0.00008 0.00044 2.12576 A31 1.06393 0.00000 -0.00757 -0.00176 -0.00934 1.05458 A32 1.49445 0.00000 -0.01084 -0.00330 -0.01414 1.48032 A33 2.03258 -0.00004 -0.00018 -0.00005 -0.00019 2.03239 A34 2.41167 -0.00002 -0.00332 -0.00159 -0.00493 2.40674 A35 1.99963 -0.00005 -0.00015 -0.00161 -0.00177 1.99786 A36 1.83489 -0.00002 -0.00003 -0.00035 -0.00037 1.83452 A37 1.22110 0.00006 0.01228 0.00544 0.01771 1.23882 A38 1.64733 0.00006 0.01083 0.00511 0.01592 1.66325 A39 0.49613 0.00002 -0.00279 -0.00068 -0.00347 0.49266 A40 0.57958 0.00001 -0.00332 -0.00106 -0.00440 0.57518 A41 0.42663 0.00000 -0.00140 -0.00025 -0.00165 0.42498 A42 0.82924 0.00001 -0.00108 0.00023 -0.00087 0.82837 A43 0.93604 0.00000 0.00102 -0.00018 0.00083 0.93687 A44 2.37459 0.00000 0.00039 0.00075 0.00110 2.37570 A45 1.76948 -0.00009 0.00241 -0.00191 0.00053 1.77001 A46 0.93119 -0.00005 -0.00154 0.00002 -0.00151 0.92969 A47 1.77059 -0.00013 -0.00186 -0.00150 -0.00333 1.76725 A48 1.51863 -0.00002 0.00940 0.00047 0.00984 1.52847 A49 2.38465 0.00008 -0.00304 0.00147 -0.00159 2.38306 A50 2.44981 -0.00007 0.00787 0.00047 0.00827 2.45808 A51 1.76542 0.00009 -0.00365 -0.00142 -0.00505 1.76038 A52 1.87906 -0.00004 -0.00034 0.00019 -0.00021 1.87885 A53 1.92620 0.00011 0.00147 -0.00043 0.00107 1.92726 A54 1.91131 -0.00005 -0.00415 -0.00004 -0.00413 1.90718 A55 0.76930 -0.00005 -0.00043 -0.00025 -0.00070 0.76860 A56 0.90014 -0.00004 -0.00244 -0.00104 -0.00352 0.89662 A57 1.78567 0.00004 -0.01036 -0.00164 -0.01203 1.77363 A58 2.18590 -0.00007 0.00991 0.00214 0.01203 2.19793 A59 0.82872 -0.00002 0.00002 -0.00048 -0.00047 0.82825 A60 0.79005 -0.00002 -0.00215 -0.00132 -0.00348 0.78657 A61 1.39749 0.00000 -0.01234 -0.00226 -0.01458 1.38291 A62 2.31835 -0.00001 0.01218 0.00399 0.01616 2.33451 A63 1.26025 -0.00004 0.00113 0.00060 0.00170 1.26195 A64 1.95842 -0.00004 -0.01498 -0.00514 -0.02013 1.93828 A65 1.47521 -0.00004 -0.00076 -0.00051 -0.00133 1.47388 A66 1.67912 -0.00004 -0.01508 -0.00564 -0.02072 1.65840 A67 2.00988 0.00004 -0.00293 -0.00020 -0.00321 2.00666 A68 2.18471 -0.00005 0.00334 0.00029 0.00358 2.18829 A69 2.08821 0.00001 -0.00043 -0.00009 -0.00037 2.08783 A70 0.49621 0.00001 -0.00270 -0.00077 -0.00348 0.49274 A71 0.57946 0.00000 -0.00326 -0.00116 -0.00444 0.57502 A72 1.06577 0.00000 -0.00779 -0.00182 -0.00963 1.05614 A73 2.41281 -0.00002 -0.00326 -0.00165 -0.00493 2.40787 A74 0.42687 0.00000 -0.00144 -0.00023 -0.00166 0.42521 A75 1.49655 -0.00001 -0.01102 -0.00342 -0.01444 1.48211 A76 2.00054 -0.00004 -0.00013 -0.00157 -0.00171 1.99882 A77 1.21790 0.00006 0.01248 0.00550 0.01797 1.23586 A78 1.83618 -0.00002 -0.00004 -0.00030 -0.00034 1.83584 A79 1.64437 0.00006 0.01099 0.00518 0.01615 1.66052 A80 2.12516 0.00000 -0.00025 0.00006 -0.00023 2.12494 A81 2.12544 0.00003 0.00029 0.00010 0.00041 2.12585 A82 2.03254 -0.00003 -0.00004 -0.00016 -0.00018 2.03236 D1 -2.86137 0.00004 -0.01498 -0.00251 -0.01750 -2.87887 D2 0.31106 0.00008 -0.01431 -0.00283 -0.01717 0.29389 D3 1.56261 0.00009 0.00063 0.00284 0.00347 1.56608 D4 1.77915 0.00010 0.00172 0.00382 0.00552 1.78467 D5 -0.79580 0.00002 -0.01697 -0.00256 -0.01956 -0.81536 D6 2.37663 0.00007 -0.01630 -0.00288 -0.01923 2.35740 D7 -2.65500 0.00008 -0.00136 0.00279 0.00140 -2.65360 D8 -2.43846 0.00009 -0.00027 0.00377 0.00345 -2.43501 D9 1.07478 -0.00002 -0.00875 -0.00102 -0.00976 1.06501 D10 -2.03598 0.00003 -0.00808 -0.00134 -0.00943 -2.04541 D11 -0.78442 0.00004 0.00686 0.00433 0.01120 -0.77322 D12 -0.56789 0.00005 0.00795 0.00531 0.01325 -0.55464 D13 1.90151 -0.00005 -0.01377 -0.00376 -0.01755 1.88395 D14 -1.20925 0.00000 -0.01310 -0.00407 -0.01722 -1.22647 D15 0.04231 0.00001 0.00184 0.00160 0.00341 0.04572 D16 0.25885 0.00002 0.00293 0.00258 0.00546 0.26431 D17 2.86584 -0.00001 -0.00256 -0.00201 -0.00463 2.86121 D18 -3.04833 0.00001 -0.00168 -0.00146 -0.00320 -3.05153 D19 -1.50942 -0.00009 -0.01359 -0.00773 -0.02134 -1.53076 D20 2.31769 -0.00007 -0.01052 -0.00790 -0.01851 2.29918 D21 0.41267 0.00004 0.00085 0.00046 0.00127 0.41395 D22 0.78169 0.00005 0.00174 0.00102 0.00270 0.78439 D23 2.32060 -0.00004 -0.01017 -0.00525 -0.01543 2.30516 D24 -0.13547 -0.00003 -0.00711 -0.00542 -0.01261 -0.14809 D25 1.82355 0.00007 0.00224 0.00340 0.00563 1.82918 D26 2.19257 0.00008 0.00312 0.00395 0.00706 2.19962 D27 -2.55171 -0.00001 -0.00879 -0.00232 -0.01108 -2.56279 D28 1.27540 0.00000 -0.00572 -0.00249 -0.00826 1.26715 D29 2.87347 0.00010 0.00104 0.00375 0.00476 2.87823 D30 -3.04070 0.00011 0.00193 0.00430 0.00619 -3.03451 D31 -1.50179 0.00002 -0.00998 -0.00197 -0.01195 -1.51374 D32 2.32532 0.00003 -0.00692 -0.00214 -0.00912 2.31620 D33 2.45333 -0.00006 -0.00302 -0.00299 -0.00604 2.44729 D34 3.11568 -0.00006 0.00219 0.00036 0.00258 3.11827 D35 -0.01650 -0.00006 0.00232 0.00014 0.00244 -0.01406 D36 0.82572 -0.00004 0.00867 0.00285 0.01153 0.83725 D37 1.08579 0.00000 0.00949 0.00445 0.01391 1.09970 D38 0.00622 -0.00001 0.00293 0.00003 0.00296 0.00918 D39 -3.12597 -0.00001 0.00305 -0.00019 0.00282 -3.12315 D40 -2.28375 0.00001 0.00940 0.00251 0.01191 -2.27184 D41 -2.02368 0.00005 0.01023 0.00412 0.01429 -2.00939 D42 2.35462 -0.00001 -0.00292 0.00006 -0.00278 2.35183 D43 -0.77757 -0.00002 -0.00279 -0.00016 -0.00292 -0.78050 D44 0.06465 0.00001 0.00355 0.00255 0.00616 0.07081 D45 0.32472 0.00004 0.00438 0.00415 0.00854 0.33327 D46 1.83503 0.00001 -0.00693 -0.00025 -0.00716 1.82786 D47 -1.29716 0.00000 -0.00680 -0.00047 -0.00730 -1.30446 D48 -0.45494 0.00003 -0.00045 0.00224 0.00179 -0.45315 D49 -0.19487 0.00006 0.00037 0.00384 0.00417 -0.19070 D50 -2.55518 -0.00001 -0.00884 -0.00215 -0.01096 -2.56615 D51 -1.50526 0.00002 -0.01005 -0.00178 -0.01183 -1.51709 D52 -1.51352 -0.00008 -0.01383 -0.00742 -0.02127 -1.53479 D53 2.31753 -0.00004 -0.01017 -0.00514 -0.01532 2.30222 D54 1.27247 0.00000 -0.00576 -0.00234 -0.00814 1.26433 D55 2.32239 0.00003 -0.00697 -0.00197 -0.00901 2.31338 D56 2.31413 -0.00008 -0.01075 -0.00761 -0.01845 2.29568 D57 -0.13800 -0.00003 -0.00709 -0.00533 -0.01249 -0.15049 D58 1.82253 0.00008 0.00210 0.00357 0.00566 1.82820 D59 2.87246 0.00011 0.00090 0.00394 0.00480 2.87725 D60 2.86419 0.00000 -0.00288 -0.00170 -0.00464 2.85955 D61 0.41206 0.00005 0.00078 0.00058 0.00131 0.41337 D62 2.19112 0.00009 0.00302 0.00409 0.00709 2.19822 D63 -3.04214 0.00012 0.00181 0.00446 0.00622 -3.03591 D64 -3.05040 0.00001 -0.00197 -0.00118 -0.00321 -3.05361 D65 0.78065 0.00006 0.00169 0.00110 0.00274 0.78339 D66 0.46837 0.00007 0.00211 0.00189 0.00402 0.47240 D67 -2.66498 0.00004 0.00056 0.00081 0.00128 -2.66370 D68 -1.82715 0.00003 0.00215 0.00190 0.00405 -1.82310 D69 -0.09112 -0.00002 -0.00438 -0.00358 -0.00796 -0.09908 D70 -1.94979 -0.00003 0.00301 -0.00224 0.00072 -1.94907 D71 1.68807 -0.00001 0.00052 -0.00021 0.00020 1.68827 D72 2.52590 -0.00001 0.00211 0.00088 0.00297 2.52887 D73 -2.02126 -0.00007 -0.00442 -0.00459 -0.00903 -2.03029 D74 2.40326 -0.00008 0.00297 -0.00326 -0.00035 2.40290 D75 -3.11478 0.00007 0.00064 0.00283 0.00339 -3.11139 D76 -2.27694 0.00007 0.00223 0.00392 0.00616 -2.27079 D77 -0.54092 0.00002 -0.00430 -0.00155 -0.00585 -0.54677 D78 -2.39959 0.00001 0.00309 -0.00022 0.00283 -2.39676 D79 2.58195 0.00005 0.00025 0.00286 0.00304 2.58499 D80 -2.86340 0.00004 0.00185 0.00395 0.00580 -2.85760 D81 -1.12738 -0.00001 -0.00469 -0.00153 -0.00620 -1.13358 D82 -2.98605 -0.00002 0.00270 -0.00019 0.00248 -2.98357 D83 -0.54227 0.00001 -0.00423 -0.00156 -0.00578 -0.54806 D84 -1.12935 -0.00002 -0.00461 -0.00152 -0.00611 -1.13546 D85 -0.09272 -0.00002 -0.00437 -0.00351 -0.00788 -0.10059 D86 -2.02238 -0.00006 -0.00428 -0.00446 -0.00876 -2.03114 D87 -2.39951 0.00000 0.00279 -0.00015 0.00260 -2.39691 D88 -2.98658 -0.00003 0.00241 -0.00012 0.00227 -2.98432 D89 -1.94995 -0.00003 0.00265 -0.00211 0.00051 -1.94944 D90 2.40357 -0.00007 0.00274 -0.00305 -0.00038 2.40319 D91 -3.11506 0.00008 0.00051 0.00293 0.00336 -3.11170 D92 2.58105 0.00005 0.00014 0.00297 0.00303 2.58408 D93 -2.66550 0.00005 0.00038 0.00098 0.00126 -2.66424 D94 1.68802 0.00001 0.00046 0.00003 0.00038 1.68840 D95 -2.27784 0.00006 0.00227 0.00384 0.00611 -2.27174 D96 -2.86492 0.00003 0.00190 0.00387 0.00578 -2.85915 D97 -1.82829 0.00003 0.00214 0.00188 0.00401 -1.82428 D98 2.52523 -0.00001 0.00223 0.00094 0.00313 2.52836 D99 1.67858 0.00005 0.00220 0.00397 0.00625 1.68483 D100 1.43139 -0.00005 -0.00532 -0.00519 -0.01053 1.42086 D101 -0.78378 0.00004 0.00669 0.00434 0.01104 -0.77274 D102 -0.56683 0.00004 0.00778 0.00531 0.01308 -0.55375 D103 1.07900 -0.00003 -0.00910 -0.00115 -0.01023 1.06876 D104 -2.03247 0.00003 -0.00854 -0.00136 -0.00990 -2.04237 D105 0.04301 0.00001 0.00184 0.00156 0.00337 0.04638 D106 0.25995 0.00002 0.00293 0.00253 0.00541 0.26537 D107 1.90578 -0.00005 -0.01394 -0.00394 -0.01791 1.88788 D108 -1.20569 0.00001 -0.01338 -0.00414 -0.01757 -1.22326 D109 1.56407 0.00009 0.00081 0.00264 0.00345 1.56752 D110 1.78101 0.00009 0.00190 0.00361 0.00549 1.78651 D111 -2.85634 0.00002 -0.01497 -0.00285 -0.01782 -2.87417 D112 0.31537 0.00008 -0.01441 -0.00306 -0.01749 0.29788 D113 -2.65353 0.00007 -0.00127 0.00260 0.00130 -2.65223 D114 -2.43658 0.00008 -0.00018 0.00357 0.00334 -2.43324 D115 -0.79075 0.00001 -0.01705 -0.00290 -0.01997 -0.81073 D116 2.38096 0.00007 -0.01649 -0.00310 -0.01964 2.36132 D117 0.06345 0.00001 0.00356 0.00259 0.00622 0.06966 D118 0.32307 0.00003 0.00451 0.00411 0.00864 0.33171 D119 2.35540 -0.00002 -0.00291 0.00000 -0.00284 2.35257 D120 -0.77673 -0.00002 -0.00279 -0.00017 -0.00293 -0.77966 D121 -0.45550 0.00003 -0.00060 0.00231 0.00171 -0.45379 D122 -0.19588 0.00006 0.00035 0.00383 0.00413 -0.19175 D123 1.83645 0.00001 -0.00707 -0.00028 -0.00734 1.82911 D124 -1.29568 0.00000 -0.00695 -0.00045 -0.00744 -1.30312 D125 0.82395 -0.00004 0.00879 0.00291 0.01172 0.83567 D126 1.08358 -0.00001 0.00974 0.00442 0.01414 1.09771 D127 3.11591 -0.00007 0.00232 0.00031 0.00266 3.11857 D128 -0.01622 -0.00007 0.00244 0.00014 0.00257 -0.01366 D129 -2.28627 0.00002 0.00941 0.00270 0.01211 -2.27416 D130 -2.02664 0.00005 0.01036 0.00421 0.01452 -2.01212 D131 0.00569 -0.00001 0.00294 0.00010 0.00305 0.00874 D132 -3.12644 -0.00001 0.00306 -0.00007 0.00296 -3.12349 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.047725 0.001800 NO RMS Displacement 0.007406 0.001200 NO Predicted change in Energy=-2.799477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719123 1.105145 0.301375 2 1 0 0.657106 0.970185 1.375421 3 1 0 1.190459 2.065381 0.117101 4 6 0 1.554467 0.012703 -0.319238 5 1 0 1.877274 0.205008 -1.328635 6 6 0 1.870301 -1.125754 0.258727 7 1 0 2.452400 -1.873189 -0.246069 8 1 0 1.552697 -1.360621 1.257329 9 6 0 -0.719483 1.105696 -0.301389 10 1 0 -0.658197 0.971816 -1.375591 11 1 0 -1.190273 2.065929 -0.115745 12 6 0 -1.555276 0.013094 0.318563 13 1 0 -1.881207 0.206490 1.326743 14 6 0 -1.868740 -1.126348 -0.258756 15 1 0 -2.451543 -1.873563 0.245561 16 1 0 -1.548372 -1.362354 -1.256209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085434 1.751367 0.000000 4 C 1.508770 2.143338 2.129878 0.000000 5 H 2.192828 3.063695 2.454151 1.077065 0.000000 6 C 2.510764 2.666798 3.265821 1.315249 2.071399 7 H 3.489186 3.733241 4.151714 2.090031 2.412804 8 H 2.772849 2.499737 3.628888 2.090834 3.040354 9 C 1.559780 2.173719 2.178074 2.523054 2.934216 10 H 2.174167 3.049277 2.615634 2.632804 2.649304 11 H 2.177818 2.614773 2.392091 3.433765 3.787344 12 C 2.523047 2.632035 3.433880 3.174475 3.812151 13 H 2.936100 2.651157 3.788647 3.814533 4.601871 14 C 3.462708 3.666863 4.437015 3.608246 4.117010 15 H 4.350741 4.362017 5.366187 4.463756 5.053436 16 H 3.695424 4.150946 4.597450 3.520839 3.767881 6 7 8 9 10 6 C 0.000000 7 H 1.073461 0.000000 8 H 1.073890 1.825486 0.000000 9 C 3.464113 4.351743 3.697990 0.000000 10 H 3.669345 4.364137 4.154586 1.084246 0.000000 11 H 4.437813 5.366815 4.598963 1.085428 1.751399 12 C 3.610420 4.465238 3.525319 1.508864 2.143375 13 H 4.121813 5.057564 3.775229 2.192941 3.063346 14 C 3.774680 4.385223 3.749617 2.510903 2.667402 15 H 4.386083 4.928526 4.161818 3.489294 3.733686 16 H 3.746777 4.157826 3.991806 2.773087 2.501003 11 12 13 14 15 11 H 0.000000 12 C 2.129785 0.000000 13 H 2.452688 1.077061 0.000000 14 C 3.266712 1.315251 2.071333 0.000000 15 H 4.152222 2.090000 2.412646 1.073464 0.000000 16 H 3.630705 2.090888 3.040344 1.073894 1.825477 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 -0.725816 1.107169 -0.283530 2 1 0 -0.690327 0.972329 -1.358795 3 1 0 -1.192074 2.067573 -0.087583 4 6 0 -1.546070 0.014985 0.357333 5 1 0 -1.843839 0.207285 1.374399 6 6 0 -1.876513 -1.123265 -0.212820 7 1 0 -2.446310 -1.870530 0.306067 8 1 0 -1.583699 -1.358127 -1.218971 9 6 0 0.727201 1.107050 0.283618 10 1 0 0.692335 0.973050 1.358987 11 1 0 1.193671 2.067116 0.086554 12 6 0 1.547020 0.014191 -0.356869 13 1 0 1.848100 0.207589 -1.372746 14 6 0 1.874139 -1.125458 0.212411 15 1 0 2.444036 -1.872843 -0.306201 16 1 0 1.578339 -1.361468 1.217424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1594295 2.5388188 1.9184834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8403187397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690523307 A.U. after 10 cycles Convg = 0.3483D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035735 -0.000997148 -0.000153817 2 1 0.000138320 0.000189294 -0.000051078 3 1 -0.000717079 0.000296331 -0.000503858 4 6 0.000177922 0.000638359 -0.000304214 5 1 0.000196422 -0.000197885 0.000024502 6 6 -0.000014742 0.000123127 0.000463442 7 1 -0.000112933 -0.000164785 0.000069067 8 1 0.000425464 0.000096232 0.000284738 9 6 -0.000003938 -0.000991110 0.000216567 10 1 -0.000081731 0.000190107 0.000046426 11 1 0.000702602 0.000294747 0.000462466 12 6 -0.000237570 0.000677505 0.000275470 13 1 -0.000159058 -0.000210304 -0.000011144 14 6 0.000031754 0.000118366 -0.000465170 15 1 0.000118814 -0.000167184 -0.000068592 16 1 -0.000428510 0.000104347 -0.000284807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997148 RMS 0.000358594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000272908 RMS 0.000082173 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -4.83D-05 DEPred=-2.80D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D+00 5.9202D-01 Trust test= 1.73D+00 RLast= 1.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 0 Eigenvalues --- 0.00045 0.00144 0.00375 0.01125 0.01587 Eigenvalues --- 0.01769 0.02012 0.02520 0.02835 0.02983 Eigenvalues --- 0.03260 0.03297 0.03881 0.04148 0.04564 Eigenvalues --- 0.04950 0.05110 0.05170 0.05965 0.06716 Eigenvalues --- 0.07004 0.07368 0.08291 0.08407 0.09048 Eigenvalues --- 0.10592 0.10854 0.11244 0.20242 0.20609 Eigenvalues --- 0.23185 0.23777 0.24925 0.26789 0.28771 Eigenvalues --- 0.29580 0.30707 0.31785 0.33839 0.36483 Eigenvalues --- 0.36518 0.42236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.77909125D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17919 -3.09443 0.33114 1.16735 -0.58325 Iteration 1 RMS(Cart)= 0.01428285 RMS(Int)= 0.00020943 Iteration 2 RMS(Cart)= 0.00016920 RMS(Int)= 0.00011958 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011958 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04897 0.00003 0.00027 0.00005 0.00032 2.04929 R2 2.05117 0.00006 0.00001 0.00010 0.00015 2.05133 R3 2.85116 -0.00026 -0.00007 0.00027 0.00001 2.85117 R4 2.94756 -0.00002 0.00031 -0.00042 -0.00008 2.94748 R5 4.10858 -0.00006 0.00078 -0.00031 0.00049 4.10907 R6 4.11548 -0.00021 0.00596 -0.00135 0.00464 4.12012 R7 4.76787 -0.00007 0.00026 0.00059 0.00069 4.76856 R8 4.10773 -0.00006 0.00127 -0.00018 0.00111 4.10884 R9 4.97383 0.00002 0.00875 0.00501 0.01379 4.98762 R10 4.11596 -0.00022 0.00559 -0.00132 0.00430 4.12027 R11 2.03536 0.00000 0.00031 0.00000 0.00031 2.03567 R12 2.48546 0.00007 -0.00065 0.00065 0.00033 2.48580 R13 4.76788 -0.00007 0.00019 0.00033 0.00036 4.76824 R14 4.97528 0.00001 0.00798 0.00457 0.01258 4.98786 R15 6.81860 0.00001 0.02471 0.00090 0.02555 6.84414 R16 6.65342 0.00010 0.05945 0.00904 0.06869 6.72211 R17 2.02855 0.00005 -0.00008 0.00010 -0.00011 2.02844 R18 2.02936 -0.00003 0.00028 -0.00004 0.00047 2.02983 R19 6.82271 0.00001 0.02385 0.00096 0.02478 6.84749 R20 7.13311 0.00004 0.07928 0.01441 0.09371 7.22682 R21 8.28850 -0.00001 0.07260 0.00956 0.08214 8.37064 R22 7.08038 0.00020 0.12520 0.02912 0.15416 7.23454 R23 8.28687 0.00000 0.07252 0.00966 0.08218 8.36905 R24 6.66189 0.00010 0.05807 0.00906 0.06731 6.72920 R25 7.08575 0.00020 0.12457 0.02893 0.15333 7.23908 R26 2.04893 0.00005 0.00028 0.00005 0.00033 2.04926 R27 2.05116 0.00006 0.00001 0.00012 0.00018 2.05134 R28 2.85134 -0.00027 -0.00031 0.00035 -0.00017 2.85117 R29 2.03535 0.00000 0.00036 -0.00006 0.00030 2.03565 R30 2.48546 0.00007 -0.00015 -0.00032 -0.00015 2.48532 R31 2.02855 0.00005 -0.00009 0.00010 -0.00012 2.02844 R32 2.02936 -0.00003 0.00027 -0.00001 0.00051 2.02988 A1 1.87876 0.00000 0.00000 -0.00004 -0.00019 1.87857 A2 1.92730 0.00002 0.00079 0.00019 0.00100 1.92830 A3 2.37485 0.00000 0.00247 0.00121 0.00356 2.37842 A4 1.76653 -0.00006 -0.00507 -0.00257 -0.00759 1.75894 A5 1.90741 0.00010 -0.00517 0.00019 -0.00481 1.90260 A6 1.77051 -0.00017 -0.00282 -0.00327 -0.00607 1.76444 A7 1.52870 -0.00027 0.00962 0.00055 0.01011 1.53881 A8 2.45831 -0.00026 0.00707 0.00068 0.00754 2.46585 A9 2.38338 0.00015 0.00121 0.00169 0.00281 2.38620 A10 1.76043 0.00011 -0.00453 -0.00251 -0.00707 1.75336 A11 0.82835 0.00005 -0.00072 0.00018 -0.00058 0.82777 A12 0.93682 -0.00002 0.00023 0.00010 0.00031 0.93713 A13 0.92968 0.00001 -0.00244 0.00020 -0.00220 0.92749 A14 2.00662 0.00008 -0.00257 0.00007 -0.00269 2.00393 A15 2.18821 -0.00007 0.00391 -0.00048 0.00332 2.19153 A16 1.26234 -0.00004 0.00037 0.00127 0.00160 1.26394 A17 1.47497 -0.00005 -0.00452 -0.00050 -0.00516 1.46981 A18 2.08794 -0.00001 -0.00134 0.00044 -0.00060 2.08734 A19 1.77155 0.00009 -0.01381 -0.00201 -0.01594 1.75561 A20 1.38047 0.00007 -0.01705 -0.00300 -0.01997 1.36050 A21 1.93522 -0.00001 -0.02743 -0.00751 -0.03496 1.90026 A22 1.65535 -0.00002 -0.02821 -0.00840 -0.03652 1.61884 A23 2.19974 -0.00008 0.01563 0.00265 0.01823 2.21796 A24 2.33706 -0.00003 0.02234 0.00607 0.02840 2.36547 A25 0.76928 -0.00006 -0.00277 -0.00023 -0.00300 0.76627 A26 0.89797 -0.00005 -0.00691 -0.00155 -0.00852 0.88945 A27 0.82902 -0.00005 -0.00263 -0.00046 -0.00306 0.82596 A28 0.78817 -0.00006 -0.00691 -0.00187 -0.00876 0.77941 A29 2.12500 -0.00002 0.00046 -0.00034 0.00004 2.12504 A30 2.12576 0.00004 0.00051 0.00005 0.00048 2.12625 A31 1.05458 0.00001 -0.01313 -0.00231 -0.01557 1.03901 A32 1.48032 0.00000 -0.02126 -0.00476 -0.02608 1.45423 A33 2.03239 -0.00002 -0.00097 0.00029 -0.00052 2.03187 A34 2.40674 -0.00003 -0.00608 -0.00303 -0.00917 2.39757 A35 1.99786 -0.00006 -0.00192 -0.00337 -0.00529 1.99256 A36 1.83452 -0.00003 0.00148 -0.00109 0.00049 1.83500 A37 1.23882 0.00008 0.02616 0.00826 0.03439 1.27321 A38 1.66325 0.00008 0.02267 0.00799 0.03048 1.69373 A39 0.49266 0.00001 -0.00570 -0.00090 -0.00660 0.48607 A40 0.57518 0.00000 -0.00717 -0.00158 -0.00885 0.56633 A41 0.42498 0.00000 -0.00322 -0.00008 -0.00332 0.42166 A42 0.82837 0.00005 -0.00068 0.00018 -0.00054 0.82783 A43 0.93687 -0.00003 0.00018 0.00010 0.00027 0.93714 A44 2.37570 -0.00001 0.00200 0.00109 0.00297 2.37867 A45 1.77001 -0.00016 -0.00243 -0.00323 -0.00564 1.76437 A46 0.92969 0.00002 -0.00231 0.00020 -0.00206 0.92763 A47 1.76725 -0.00008 -0.00554 -0.00270 -0.00820 1.75906 A48 1.52847 -0.00027 0.00979 0.00053 0.01027 1.53874 A49 2.38306 0.00015 0.00149 0.00181 0.00322 2.38627 A50 2.45808 -0.00025 0.00737 0.00066 0.00783 2.46591 A51 1.76038 0.00011 -0.00444 -0.00242 -0.00689 1.75349 A52 1.87885 0.00000 -0.00018 -0.00010 -0.00043 1.87842 A53 1.92726 0.00003 0.00099 0.00021 0.00123 1.92849 A54 1.90718 0.00010 -0.00527 0.00022 -0.00489 1.90229 A55 0.76860 -0.00006 -0.00271 -0.00009 -0.00281 0.76579 A56 0.89662 -0.00005 -0.00681 -0.00139 -0.00827 0.88835 A57 1.77363 0.00009 -0.01452 -0.00205 -0.01668 1.75695 A58 2.19793 -0.00008 0.01597 0.00284 0.01874 2.21667 A59 0.82825 -0.00006 -0.00262 -0.00040 -0.00299 0.82526 A60 0.78657 -0.00006 -0.00682 -0.00174 -0.00856 0.77801 A61 1.38291 0.00007 -0.01774 -0.00305 -0.02071 1.36220 A62 2.33451 -0.00004 0.02263 0.00625 0.02886 2.36337 A63 1.26195 -0.00004 0.00030 0.00134 0.00160 1.26355 A64 1.93828 -0.00002 -0.02803 -0.00773 -0.03579 1.90249 A65 1.47388 -0.00005 -0.00452 -0.00043 -0.00509 1.46879 A66 1.65840 -0.00002 -0.02877 -0.00862 -0.03731 1.62109 A67 2.00666 0.00007 -0.00292 0.00018 -0.00295 2.00371 A68 2.18829 -0.00007 0.00402 -0.00039 0.00351 2.19180 A69 2.08783 -0.00001 -0.00111 0.00024 -0.00054 2.08729 A70 0.49274 0.00001 -0.00577 -0.00076 -0.00653 0.48621 A71 0.57502 0.00000 -0.00725 -0.00144 -0.00879 0.56623 A72 1.05614 0.00001 -0.01342 -0.00235 -0.01589 1.04025 A73 2.40787 -0.00004 -0.00613 -0.00298 -0.00917 2.39871 A74 0.42521 0.00000 -0.00324 -0.00013 -0.00338 0.42183 A75 1.48211 0.00000 -0.02160 -0.00472 -0.02638 1.45572 A76 1.99882 -0.00006 -0.00187 -0.00343 -0.00532 1.99351 A77 1.23586 0.00008 0.02647 0.00839 0.03484 1.27070 A78 1.83584 -0.00004 0.00151 -0.00119 0.00042 1.83626 A79 1.66052 0.00008 0.02297 0.00807 0.03087 1.69139 A80 2.12494 -0.00002 0.00057 -0.00044 0.00004 2.12498 A81 2.12585 0.00004 0.00045 -0.00001 0.00041 2.12626 A82 2.03236 -0.00002 -0.00101 0.00045 -0.00045 2.03192 D1 -2.87887 0.00006 -0.02144 -0.00377 -0.02524 -2.90411 D2 0.29389 0.00009 -0.02145 -0.00476 -0.02623 0.26767 D3 1.56608 0.00011 0.00863 0.00416 0.01279 1.57888 D4 1.78467 0.00011 0.01161 0.00576 0.01729 1.80196 D5 -0.81536 0.00014 -0.02414 -0.00360 -0.02781 -0.84317 D6 2.35740 0.00017 -0.02415 -0.00459 -0.02880 2.32860 D7 -2.65360 0.00018 0.00593 0.00433 0.01022 -2.64337 D8 -2.43501 0.00019 0.00892 0.00593 0.01472 -2.42029 D9 1.06501 -0.00008 -0.01407 -0.00128 -0.01532 1.04969 D10 -2.04541 -0.00005 -0.01408 -0.00227 -0.01631 -2.06173 D11 -0.77322 -0.00003 0.01600 0.00665 0.02271 -0.75051 D12 -0.55464 -0.00003 0.01898 0.00825 0.02721 -0.52743 D13 1.88395 -0.00002 -0.02458 -0.00536 -0.03007 1.85388 D14 -1.22647 0.00001 -0.02458 -0.00635 -0.03106 -1.25753 D15 0.04572 0.00002 0.00550 0.00257 0.00796 0.05368 D16 0.26431 0.00003 0.00848 0.00417 0.01246 0.27676 D17 2.86121 0.00007 -0.00734 -0.00250 -0.00992 2.85129 D18 -3.05153 0.00008 -0.00526 -0.00164 -0.00700 -3.05853 D19 -1.53076 -0.00004 -0.03264 -0.01155 -0.04423 -1.57498 D20 2.29918 -0.00004 -0.02974 -0.01253 -0.04253 2.25665 D21 0.41395 0.00006 0.00223 0.00124 0.00338 0.41733 D22 0.78439 0.00006 0.00432 0.00210 0.00630 0.79069 D23 2.30516 -0.00005 -0.02306 -0.00781 -0.03092 2.27424 D24 -0.14809 -0.00006 -0.02017 -0.00879 -0.02922 -0.17731 D25 1.82918 0.00008 0.00980 0.00575 0.01554 1.84472 D26 2.19962 0.00008 0.01188 0.00661 0.01846 2.21808 D27 -2.56279 -0.00003 -0.01549 -0.00331 -0.01876 -2.58155 D28 1.26715 -0.00004 -0.01260 -0.00428 -0.01706 1.25008 D29 2.87823 0.00015 0.00976 0.00586 0.01556 2.89379 D30 -3.03451 0.00015 0.01185 0.00672 0.01848 -3.01604 D31 -1.51374 0.00004 -0.01553 -0.00319 -0.01875 -1.53249 D32 2.31620 0.00004 -0.01264 -0.00417 -0.01704 2.29915 D33 2.44729 -0.00002 -0.00891 -0.00500 -0.01400 2.43329 D34 3.11827 -0.00008 0.00357 0.00019 0.00373 3.12200 D35 -0.01406 -0.00008 0.00271 0.00057 0.00312 -0.01094 D36 0.83725 -0.00005 0.01522 0.00450 0.01975 0.85699 D37 1.09970 -0.00001 0.01942 0.00733 0.02657 1.12627 D38 0.00918 -0.00005 0.00358 -0.00084 0.00273 0.01191 D39 -3.12315 -0.00005 0.00272 -0.00046 0.00212 -3.12103 D40 -2.27184 -0.00002 0.01523 0.00347 0.01874 -2.25310 D41 -2.00939 0.00002 0.01943 0.00630 0.02557 -1.98382 D42 2.35183 -0.00002 -0.00194 -0.00009 -0.00189 2.34994 D43 -0.78050 -0.00002 -0.00280 0.00029 -0.00251 -0.78300 D44 0.07081 0.00002 0.00971 0.00422 0.01412 0.08493 D45 0.33327 0.00006 0.01392 0.00705 0.02094 0.35421 D46 1.82786 0.00002 -0.00701 -0.00015 -0.00701 1.82086 D47 -1.30446 0.00002 -0.00787 0.00023 -0.00762 -1.31208 D48 -0.45315 0.00005 0.00464 0.00416 0.00901 -0.44415 D49 -0.19070 0.00009 0.00885 0.00699 0.01583 -0.17487 D50 -2.56615 -0.00003 -0.01503 -0.00301 -0.01800 -2.58415 D51 -1.51709 0.00004 -0.01504 -0.00291 -0.01797 -1.53506 D52 -1.53479 -0.00003 -0.03187 -0.01113 -0.04304 -1.57783 D53 2.30222 -0.00005 -0.02278 -0.00762 -0.03045 2.27177 D54 1.26433 -0.00004 -0.01227 -0.00415 -0.01659 1.24774 D55 2.31338 0.00004 -0.01229 -0.00405 -0.01656 2.29682 D56 2.29568 -0.00004 -0.02911 -0.01227 -0.04163 2.25406 D57 -0.15049 -0.00006 -0.02002 -0.00876 -0.02904 -0.17953 D58 1.82820 0.00008 0.01009 0.00574 0.01583 1.84402 D59 2.87725 0.00015 0.01008 0.00585 0.01586 2.89311 D60 2.85955 0.00008 -0.00675 -0.00238 -0.00921 2.85034 D61 0.41337 0.00006 0.00234 0.00114 0.00338 0.41675 D62 2.19822 0.00008 0.01219 0.00669 0.01884 2.21705 D63 -3.03591 0.00016 0.01217 0.00679 0.01887 -3.01705 D64 -3.05361 0.00008 -0.00465 -0.00143 -0.00620 -3.05981 D65 0.78339 0.00006 0.00443 0.00208 0.00639 0.78978 D66 0.47240 0.00004 0.00605 0.00339 0.00951 0.48191 D67 -2.66370 0.00004 0.00306 0.00210 0.00491 -2.65879 D68 -1.82310 0.00004 0.00653 0.00375 0.01021 -1.81289 D69 -0.09908 -0.00004 -0.01277 -0.00579 -0.01856 -0.11764 D70 -1.94907 -0.00003 -0.00201 -0.00359 -0.00572 -1.95479 D71 1.68827 -0.00003 0.00039 0.00018 0.00031 1.68859 D72 2.52887 -0.00003 0.00386 0.00183 0.00561 2.53448 D73 -2.03029 -0.00011 -0.01545 -0.00771 -0.02316 -2.05345 D74 2.40290 -0.00010 -0.00468 -0.00551 -0.01032 2.39258 D75 -3.11139 0.00010 0.00750 0.00506 0.01231 -3.09908 D76 -2.27079 0.00010 0.01097 0.00671 0.01760 -2.25319 D77 -0.54677 0.00001 -0.00834 -0.00282 -0.01117 -0.55793 D78 -2.39676 0.00002 0.00243 -0.00063 0.00167 -2.39509 D79 2.58499 0.00005 0.00659 0.00524 0.01159 2.59658 D80 -2.85760 0.00005 0.01006 0.00689 0.01689 -2.84071 D81 -1.13358 -0.00003 -0.00925 -0.00265 -0.01188 -1.14546 D82 -2.98357 -0.00002 0.00152 -0.00045 0.00096 -2.98261 D83 -0.54806 0.00001 -0.00831 -0.00272 -0.01104 -0.55909 D84 -1.13546 -0.00003 -0.00913 -0.00246 -0.01157 -1.14704 D85 -0.10059 -0.00004 -0.01267 -0.00576 -0.01843 -0.11902 D86 -2.03114 -0.00011 -0.01503 -0.00786 -0.02290 -2.05404 D87 -2.39691 0.00002 0.00229 -0.00075 0.00141 -2.39549 D88 -2.98432 -0.00002 0.00147 -0.00048 0.00088 -2.98344 D89 -1.94944 -0.00003 -0.00207 -0.00379 -0.00598 -1.95542 D90 2.40319 -0.00010 -0.00443 -0.00588 -0.01045 2.39274 D91 -3.11170 0.00010 0.00750 0.00496 0.01220 -3.09950 D92 2.58408 0.00005 0.00668 0.00522 0.01166 2.59574 D93 -2.66424 0.00004 0.00314 0.00192 0.00481 -2.65943 D94 1.68840 -0.00003 0.00078 -0.00018 0.00034 1.68874 D95 -2.27174 0.00010 0.01088 0.00692 0.01770 -2.25404 D96 -2.85915 0.00005 0.01006 0.00718 0.01716 -2.84198 D97 -1.82428 0.00004 0.00652 0.00388 0.01031 -1.81397 D98 2.52836 -0.00003 0.00416 0.00178 0.00584 2.53420 D99 1.68483 0.00008 0.01099 0.00756 0.01878 1.70361 D100 1.42086 -0.00009 -0.01672 -0.00917 -0.02594 1.39492 D101 -0.77274 -0.00003 0.01580 0.00663 0.02249 -0.75025 D102 -0.55375 -0.00003 0.01875 0.00819 0.02693 -0.52682 D103 1.06876 -0.00008 -0.01491 -0.00155 -0.01642 1.05234 D104 -2.04237 -0.00004 -0.01454 -0.00243 -0.01693 -2.05931 D105 0.04638 0.00002 0.00544 0.00258 0.00791 0.05428 D106 0.26537 0.00003 0.00839 0.00414 0.01235 0.27771 D107 1.88788 -0.00003 -0.02527 -0.00560 -0.03100 1.85688 D108 -1.22326 0.00001 -0.02491 -0.00648 -0.03152 -1.25478 D109 1.56752 0.00010 0.00825 0.00409 0.01234 1.57986 D110 1.78651 0.00010 0.01119 0.00566 0.01678 1.80329 D111 -2.87417 0.00005 -0.02247 -0.00409 -0.02657 -2.90074 D112 0.29788 0.00009 -0.02210 -0.00497 -0.02708 0.27080 D113 -2.65223 0.00018 0.00539 0.00422 0.00958 -2.64265 D114 -2.43324 0.00018 0.00834 0.00579 0.01401 -2.41922 D115 -0.81073 0.00013 -0.02532 -0.00395 -0.02933 -0.84006 D116 2.36132 0.00016 -0.02495 -0.00484 -0.02985 2.33147 D117 0.06966 0.00002 0.00978 0.00423 0.01421 0.08387 D118 0.33171 0.00006 0.01397 0.00722 0.02117 0.35288 D119 2.35257 -0.00002 -0.00205 -0.00001 -0.00192 2.35065 D120 -0.77966 -0.00002 -0.00291 0.00024 -0.00264 -0.78230 D121 -0.45379 0.00005 0.00465 0.00413 0.00898 -0.44481 D122 -0.19175 0.00010 0.00883 0.00711 0.01595 -0.17580 D123 1.82911 0.00002 -0.00719 -0.00011 -0.00714 1.82197 D124 -1.30312 0.00001 -0.00804 0.00013 -0.00786 -1.31098 D125 0.83567 -0.00005 0.01538 0.00451 0.01991 0.85558 D126 1.09771 -0.00001 0.01956 0.00749 0.02687 1.12458 D127 3.11857 -0.00009 0.00354 0.00027 0.00378 3.12236 D128 -0.01366 -0.00009 0.00269 0.00052 0.00306 -0.01059 D129 -2.27416 -0.00001 0.01578 0.00359 0.01941 -2.25476 D130 -2.01212 0.00003 0.01996 0.00657 0.02637 -1.98575 D131 0.00874 -0.00005 0.00394 -0.00065 0.00328 0.01202 D132 -3.12349 -0.00005 0.00309 -0.00041 0.00256 -3.12093 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.089137 0.001800 NO RMS Displacement 0.014321 0.001200 NO Predicted change in Energy=-1.386845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719835 1.103602 0.299688 2 1 0 0.660694 0.977801 1.375178 3 1 0 1.197371 2.059028 0.106128 4 6 0 1.551196 0.005047 -0.315467 5 1 0 1.848970 0.180736 -1.335708 6 6 0 1.892670 -1.118870 0.276606 7 1 0 2.473218 -1.868649 -0.226377 8 1 0 1.599217 -1.339154 1.286128 9 6 0 -0.720172 1.103865 -0.299612 10 1 0 -0.661224 0.979149 -1.375223 11 1 0 -1.197608 2.059168 -0.105158 12 6 0 -1.551904 0.005161 0.314774 13 1 0 -1.851991 0.181779 1.334166 14 6 0 -1.891367 -1.119420 -0.276636 15 1 0 -2.472628 -1.868895 0.225975 16 1 0 -1.595541 -1.340731 -1.285269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084437 0.000000 3 H 1.085516 1.751446 0.000000 4 C 1.508774 2.144184 2.126446 0.000000 5 H 2.191152 3.065325 2.455902 1.077231 0.000000 6 C 2.513058 2.668456 3.257536 1.315426 2.071338 7 H 3.490756 3.735305 4.143066 2.090168 2.412526 8 H 2.777307 2.501407 3.619603 2.091480 3.040800 9 C 1.559737 2.174305 2.180351 2.523244 2.919957 10 H 2.174429 3.051586 2.610539 2.639461 2.634406 11 H 2.180274 2.610371 2.404281 3.437959 3.784758 12 C 2.523411 2.639333 3.438084 3.166454 3.784291 13 H 2.921334 2.636080 3.785597 3.786053 4.563478 14 C 3.477407 3.693216 4.448522 3.621764 4.099044 15 H 4.362682 4.386576 5.376973 4.471686 5.031505 16 H 3.721266 4.188576 4.614619 3.557188 3.765908 6 7 8 9 10 6 C 0.000000 7 H 1.073404 0.000000 8 H 1.074139 1.825353 0.000000 9 C 3.478436 4.363364 3.723234 0.000000 10 H 3.694942 4.387999 4.191290 1.084421 0.000000 11 H 4.449212 5.377491 4.615897 1.085524 1.751346 12 C 3.623534 4.472764 3.560938 1.508774 2.144308 13 H 4.102756 5.034578 3.771787 2.191001 3.065047 14 C 3.824267 4.428711 3.830757 2.513011 2.669108 15 H 4.429552 4.966489 4.240810 3.490651 3.735824 16 H 3.828354 4.237305 4.101045 2.777380 2.502576 11 12 13 14 15 11 H 0.000000 12 C 2.126221 0.000000 13 H 2.454478 1.077221 0.000000 14 C 3.257934 1.315174 2.071075 0.000000 15 H 4.143068 2.089905 2.412165 1.073404 0.000000 16 H 3.620818 2.091284 3.040599 1.074166 1.825404 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 -0.729246 1.106073 -0.275092 2 1 0 -0.706589 0.980400 -1.351984 3 1 0 -1.199707 2.061594 -0.065354 4 6 0 -1.539580 0.007646 0.367726 5 1 0 -1.802591 0.183274 1.397487 6 6 0 -1.901197 -1.116106 -0.212585 7 1 0 -2.464572 -1.865806 0.309674 8 1 0 -1.642154 -1.336330 -1.231492 9 6 0 0.730229 1.105892 0.275101 10 1 0 0.707706 0.981048 1.352076 11 1 0 1.201053 2.061101 0.064711 12 6 0 1.540398 0.007060 -0.367234 13 1 0 1.805838 0.183738 -1.396180 14 6 0 1.899404 -1.117685 0.212202 15 1 0 2.463119 -1.867240 -0.309898 16 1 0 1.637846 -1.339056 1.230247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1828755 2.5079651 1.9071244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5975173132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690624999 A.U. after 10 cycles Convg = 0.5051D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054564 -0.001185796 -0.000114411 2 1 0.000154622 0.000090232 -0.000134245 3 1 -0.001252479 0.000626588 -0.000466239 4 6 0.000069292 0.000126386 -0.000565457 5 1 0.000378560 -0.000205769 0.000131757 6 6 -0.000254046 0.000508417 0.000619621 7 1 -0.000164112 -0.000182314 0.000007130 8 1 0.000472853 0.000203116 0.000178536 9 6 0.000024056 -0.001117277 0.000122840 10 1 -0.000134177 0.000065029 0.000126016 11 1 0.001260640 0.000629532 0.000449800 12 6 0.000007539 0.000413754 0.000741245 13 1 -0.000375746 -0.000212597 -0.000116359 14 6 0.000185767 0.000238318 -0.000800076 15 1 0.000175799 -0.000198729 -0.000013154 16 1 -0.000494006 0.000201111 -0.000167004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260640 RMS 0.000473975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000518992 RMS 0.000117184 Search for a local minimum. Step number 24 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 22 23 24 DE= -1.02D-04 DEPred=-1.39D-05 R= 7.33D+00 SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D+00 1.1276D+00 Trust test= 7.33D+00 RLast= 3.76D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 0 Eigenvalues --- 0.00021 0.00096 0.00355 0.01127 0.01578 Eigenvalues --- 0.01724 0.02011 0.02451 0.02838 0.02983 Eigenvalues --- 0.03238 0.03303 0.03886 0.04158 0.04566 Eigenvalues --- 0.04896 0.05092 0.05138 0.05957 0.06819 Eigenvalues --- 0.06876 0.07399 0.08340 0.08440 0.08956 Eigenvalues --- 0.10441 0.10789 0.12538 0.19263 0.20634 Eigenvalues --- 0.23139 0.23600 0.25437 0.26888 0.28877 Eigenvalues --- 0.29423 0.30536 0.31860 0.33572 0.36483 Eigenvalues --- 0.36538 0.42063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.43010574D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.66470 -7.97981 3.66531 0.00000 -0.35020 Iteration 1 RMS(Cart)= 0.04299035 RMS(Int)= 0.02769969 Iteration 2 RMS(Cart)= 0.01505898 RMS(Int)= 0.00186639 Iteration 3 RMS(Cart)= 0.00015177 RMS(Int)= 0.00185989 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00185989 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04929 -0.00001 0.00096 0.00005 0.00174 2.05102 R2 2.05133 0.00015 0.00070 0.00033 0.00179 2.05311 R3 2.85117 -0.00019 -0.00168 0.00127 -0.00379 2.84738 R4 2.94748 -0.00005 -0.00158 -0.00242 -0.00333 2.94415 R5 4.10907 -0.00008 0.00061 -0.00171 -0.00017 4.10891 R6 4.12012 -0.00037 0.00287 -0.00432 -0.00123 4.11890 R7 4.76856 -0.00005 0.00469 0.00010 0.00185 4.77040 R8 4.10884 -0.00008 0.00296 -0.00176 0.00220 4.11104 R9 4.98762 0.00002 0.05195 0.00892 0.06132 5.04894 R10 4.12027 -0.00038 0.00178 -0.00474 -0.00270 4.11757 R11 2.03567 -0.00005 0.00092 -0.00048 0.00044 2.03611 R12 2.48580 -0.00021 0.00258 -0.00423 0.00361 2.48940 R13 4.76824 -0.00002 0.00332 0.00096 0.00134 4.76958 R14 4.98786 0.00004 0.04715 0.00954 0.05719 5.04505 R15 6.84414 -0.00003 0.07538 0.00898 0.08331 6.92745 R16 6.72211 0.00009 0.20681 0.03237 0.24255 6.96466 R17 2.02844 0.00008 -0.00041 0.00022 -0.00201 2.02643 R18 2.02983 -0.00014 0.00166 -0.00097 0.00472 2.03454 R19 6.84749 -0.00008 0.07381 0.00721 0.08032 6.92781 R20 7.22682 0.00000 0.28641 0.04818 0.33495 7.56176 R21 8.37064 -0.00003 0.24626 0.03663 0.28270 8.65334 R22 7.23454 0.00019 0.47831 0.08611 0.56166 7.79620 R23 8.36905 -0.00005 0.24663 0.03642 0.28300 8.65205 R24 6.72920 0.00004 0.20341 0.02970 0.23625 6.96545 R25 7.23908 0.00020 0.47569 0.08543 0.55823 7.79731 R26 2.04926 -0.00001 0.00099 0.00011 0.00172 2.05098 R27 2.05134 0.00014 0.00082 0.00020 0.00183 2.05317 R28 2.85117 -0.00018 -0.00221 0.00121 -0.00469 2.84648 R29 2.03565 -0.00004 0.00078 -0.00023 0.00055 2.03620 R30 2.48532 0.00002 -0.00025 -0.00025 0.00470 2.49002 R31 2.02844 0.00008 -0.00042 0.00021 -0.00195 2.02649 R32 2.02988 -0.00017 0.00186 -0.00120 0.00508 2.03496 A1 1.87857 0.00003 -0.00028 -0.00018 -0.00215 1.87642 A2 1.92830 -0.00006 0.00184 -0.00071 0.00134 1.92964 A3 2.37842 -0.00001 0.01235 0.00217 0.01297 2.39139 A4 1.75894 0.00000 -0.02462 -0.00468 -0.02883 1.73010 A5 1.90260 0.00026 -0.00984 0.00148 -0.00582 1.89678 A6 1.76444 -0.00021 -0.02630 -0.00622 -0.03246 1.73198 A7 1.53881 -0.00052 0.02116 0.00000 0.02029 1.55910 A8 2.46585 -0.00040 0.01485 0.00089 0.01263 2.47848 A9 2.38620 0.00020 0.01412 0.00406 0.01666 2.40286 A10 1.75336 0.00009 -0.02130 -0.00522 -0.02708 1.72628 A11 0.82777 0.00009 -0.00035 0.00075 0.00001 0.82779 A12 0.93713 -0.00005 -0.00015 0.00006 -0.00036 0.93678 A13 0.92749 0.00012 -0.00474 0.00123 -0.00291 0.92458 A14 2.00393 0.00008 -0.00522 0.00077 -0.00699 1.99693 A15 2.19153 -0.00005 0.00628 -0.00001 0.00488 2.19641 A16 1.26394 -0.00004 0.00488 0.00167 0.00602 1.26996 A17 1.46981 -0.00008 -0.01750 -0.00333 -0.02289 1.44692 A18 2.08734 -0.00003 -0.00093 -0.00071 0.00227 2.08961 A19 1.75561 0.00012 -0.04382 -0.00596 -0.05139 1.70421 A20 1.36050 0.00012 -0.05583 -0.00825 -0.06268 1.29782 A21 1.90026 0.00000 -0.10772 -0.02053 -0.12856 1.77170 A22 1.61884 0.00001 -0.11361 -0.02217 -0.13370 1.48514 A23 2.21796 -0.00005 0.05248 0.00931 0.06092 2.27888 A24 2.36547 -0.00003 0.08708 0.01683 0.10338 2.46885 A25 0.76627 -0.00005 -0.01009 -0.00125 -0.01142 0.75486 A26 0.88945 -0.00006 -0.02782 -0.00507 -0.03377 0.85567 A27 0.82596 -0.00008 -0.01119 -0.00237 -0.01306 0.81290 A28 0.77941 -0.00009 -0.02955 -0.00631 -0.03568 0.74373 A29 2.12504 -0.00006 0.00030 -0.00009 -0.00081 2.12423 A30 2.12625 0.00007 0.00107 -0.00020 -0.00060 2.12564 A31 1.03901 0.00003 -0.04606 -0.00743 -0.05578 0.98323 A32 1.45423 0.00001 -0.07995 -0.01414 -0.09560 1.35864 A33 2.03187 -0.00001 -0.00135 0.00027 0.00143 2.03330 A34 2.39757 -0.00006 -0.03020 -0.00798 -0.03925 2.35832 A35 1.99256 -0.00007 -0.02128 -0.00814 -0.02949 1.96307 A36 1.83500 -0.00003 0.00070 -0.00187 0.00052 1.83552 A37 1.27321 0.00010 0.10992 0.02187 0.13165 1.40486 A38 1.69373 0.00009 0.09797 0.01981 0.11395 1.80768 A39 0.48607 0.00000 -0.01981 -0.00297 -0.02286 0.46321 A40 0.56633 -0.00002 -0.02771 -0.00513 -0.03429 0.53203 A41 0.42166 0.00000 -0.00965 -0.00136 -0.01155 0.41011 A42 0.82783 0.00009 -0.00024 0.00072 0.00012 0.82795 A43 0.93714 -0.00006 -0.00029 0.00005 -0.00044 0.93670 A44 2.37867 -0.00001 0.01008 0.00217 0.01068 2.38934 A45 1.76437 -0.00021 -0.02472 -0.00614 -0.03078 1.73359 A46 0.92763 0.00011 -0.00433 0.00110 -0.00254 0.92509 A47 1.75906 0.00001 -0.02692 -0.00448 -0.03100 1.72806 A48 1.53874 -0.00051 0.02166 0.00023 0.02099 1.55973 A49 2.38627 0.00019 0.01564 0.00375 0.01797 2.40424 A50 2.46591 -0.00040 0.01577 0.00099 0.01382 2.47973 A51 1.75349 0.00007 -0.02061 -0.00555 -0.02664 1.72684 A52 1.87842 0.00004 -0.00112 0.00011 -0.00278 1.87564 A53 1.92849 -0.00006 0.00260 -0.00105 0.00181 1.93031 A54 1.90229 0.00027 -0.00992 0.00168 -0.00578 1.89651 A55 0.76579 -0.00008 -0.00934 -0.00162 -0.01098 0.75481 A56 0.88835 -0.00008 -0.02684 -0.00532 -0.03317 0.85518 A57 1.75695 0.00013 -0.04602 -0.00634 -0.05397 1.70298 A58 2.21667 -0.00009 0.05404 0.00914 0.06217 2.27885 A59 0.82526 -0.00009 -0.01090 -0.00229 -0.01267 0.81259 A60 0.77801 -0.00010 -0.02874 -0.00620 -0.03495 0.74306 A61 1.36220 0.00012 -0.05799 -0.00879 -0.06527 1.29693 A62 2.36337 -0.00005 0.08849 0.01708 0.10490 2.46827 A63 1.26355 -0.00006 0.00492 0.00147 0.00589 1.26944 A64 1.90249 0.00001 -0.11055 -0.02063 -0.13151 1.77098 A65 1.46879 -0.00009 -0.01724 -0.00334 -0.02277 1.44602 A66 1.62109 0.00002 -0.11630 -0.02230 -0.13663 1.48446 A67 2.00371 0.00010 -0.00571 0.00057 -0.00781 1.99591 A68 2.19180 -0.00008 0.00674 -0.00037 0.00483 2.19663 A69 2.08729 -0.00002 -0.00096 -0.00014 0.00309 2.09038 A70 0.48621 -0.00002 -0.01943 -0.00352 -0.02299 0.46322 A71 0.56623 -0.00004 -0.02733 -0.00567 -0.03449 0.53174 A72 1.04025 0.00003 -0.04683 -0.00784 -0.05683 0.98343 A73 2.39871 -0.00008 -0.03017 -0.00840 -0.03969 2.35901 A74 0.42183 0.00000 -0.00986 -0.00127 -0.01161 0.41022 A75 1.45572 -0.00001 -0.08056 -0.01487 -0.09681 1.35891 A76 1.99351 -0.00006 -0.02151 -0.00801 -0.02970 1.96381 A77 1.27070 0.00010 0.11136 0.02215 0.13334 1.40404 A78 1.83626 -0.00003 0.00029 -0.00171 0.00026 1.83652 A79 1.69139 0.00009 0.09919 0.02019 0.11559 1.80698 A80 2.12498 -0.00006 0.00017 0.00035 -0.00069 2.12429 A81 2.12626 0.00006 0.00087 -0.00016 -0.00003 2.12623 A82 2.03192 0.00000 -0.00102 -0.00021 0.00074 2.03266 D1 -2.90411 0.00007 -0.07224 -0.01332 -0.08615 -2.99026 D2 0.26767 0.00005 -0.07707 -0.01545 -0.09281 0.17485 D3 1.57888 0.00010 0.04559 0.00923 0.05451 1.63339 D4 1.80196 0.00010 0.06091 0.01282 0.07196 1.87392 D5 -0.84317 0.00023 -0.07747 -0.01306 -0.09151 -0.93468 D6 2.32860 0.00021 -0.08229 -0.01519 -0.09816 2.23043 D7 -2.64337 0.00026 0.04036 0.00949 0.04916 -2.59421 D8 -2.42029 0.00026 0.05568 0.01308 0.06661 -2.35368 D9 1.04969 -0.00014 -0.04512 -0.00833 -0.05298 0.99671 D10 -2.06173 -0.00016 -0.04995 -0.01046 -0.05964 -2.12136 D11 -0.75051 -0.00011 0.07271 0.01422 0.08769 -0.66283 D12 -0.52743 -0.00011 0.08802 0.01780 0.10513 -0.42230 D13 1.85388 0.00001 -0.09103 -0.01618 -0.10925 1.74464 D14 -1.25753 -0.00001 -0.09585 -0.01831 -0.11590 -1.37344 D15 0.05368 0.00004 0.02680 0.00637 0.03142 0.08510 D16 0.27676 0.00004 0.04212 0.00996 0.04887 0.32563 D17 2.85129 0.00013 -0.03112 -0.00395 -0.03615 2.81514 D18 -3.05853 0.00014 -0.02135 -0.00168 -0.02456 -3.08309 D19 -1.57498 0.00003 -0.14264 -0.02709 -0.17025 -1.74524 D20 2.25665 -0.00001 -0.14134 -0.02894 -0.17340 2.08325 D21 0.41733 0.00002 0.01194 0.00216 0.01268 0.43001 D22 0.79069 0.00002 0.02172 0.00443 0.02427 0.81496 D23 2.27424 -0.00008 -0.09958 -0.02098 -0.12142 2.15282 D24 -0.17731 -0.00012 -0.09828 -0.02283 -0.12457 -0.30188 D25 1.84472 0.00005 0.05411 0.01174 0.06550 1.91022 D26 2.21808 0.00006 0.06389 0.01401 0.07710 2.29518 D27 -2.58155 -0.00005 -0.05741 -0.01140 -0.06860 -2.65015 D28 1.25008 -0.00009 -0.05611 -0.01325 -0.07175 1.17833 D29 2.89379 0.00015 0.05568 0.01219 0.06689 2.96068 D30 -3.01604 0.00015 0.06545 0.01446 0.07848 -2.93755 D31 -1.53249 0.00004 -0.05585 -0.01096 -0.06721 -1.59970 D32 2.29915 0.00001 -0.05454 -0.01280 -0.07036 2.22879 D33 2.43329 0.00000 -0.04677 -0.01027 -0.05826 2.37503 D34 3.12200 -0.00008 0.00955 -0.00010 0.00875 3.13075 D35 -0.01094 -0.00009 0.00736 0.00147 0.00613 -0.00481 D36 0.85699 -0.00004 0.06049 0.01182 0.07279 0.92978 D37 1.12627 0.00001 0.08505 0.01842 0.10099 1.22726 D38 0.01191 -0.00010 0.00457 -0.00235 0.00191 0.01382 D39 -3.12103 -0.00011 0.00238 -0.00078 -0.00071 -3.12174 D40 -2.25310 -0.00005 0.05551 0.00957 0.06595 -2.18715 D41 -1.98382 -0.00001 0.08007 0.01617 0.09415 -1.88967 D42 2.34994 0.00000 -0.00357 -0.00108 -0.00309 2.34685 D43 -0.78300 -0.00001 -0.00576 0.00048 -0.00571 -0.78871 D44 0.08493 0.00004 0.04737 0.01083 0.06095 0.14588 D45 0.35421 0.00009 0.07194 0.01743 0.08915 0.44336 D46 1.82086 0.00004 -0.01626 -0.00281 -0.01602 1.80484 D47 -1.31208 0.00002 -0.01845 -0.00125 -0.01864 -1.33072 D48 -0.44415 0.00008 0.03468 0.00910 0.04802 -0.39612 D49 -0.17487 0.00013 0.05925 0.01570 0.07622 -0.09865 D50 -2.58415 -0.00004 -0.05441 -0.01109 -0.06530 -2.64945 D51 -1.53506 0.00006 -0.05281 -0.01063 -0.06390 -1.59896 D52 -1.57783 0.00003 -0.13784 -0.02677 -0.16520 -1.74303 D53 2.27177 -0.00006 -0.09773 -0.02063 -0.11925 2.15252 D54 1.24774 -0.00008 -0.05430 -0.01269 -0.06920 1.17853 D55 2.29682 0.00001 -0.05270 -0.01222 -0.06780 2.22903 D56 2.25406 -0.00001 -0.13774 -0.02837 -0.16910 2.08496 D57 -0.17953 -0.00011 -0.09762 -0.02222 -0.12315 -0.30268 D58 1.84402 0.00008 0.05515 0.01233 0.06715 1.91117 D59 2.89311 0.00017 0.05675 0.01279 0.06856 2.96167 D60 2.85034 0.00015 -0.02828 -0.00335 -0.03275 2.81759 D61 0.41675 0.00005 0.01184 0.00279 0.01320 0.42996 D62 2.21705 0.00007 0.06535 0.01439 0.07889 2.29594 D63 -3.01705 0.00016 0.06695 0.01486 0.08029 -2.93675 D64 -3.05981 0.00014 -0.01808 -0.00129 -0.02101 -3.08083 D65 0.78978 0.00004 0.02204 0.00486 0.02494 0.81472 D66 0.48191 -0.00001 0.03185 0.00615 0.03911 0.52102 D67 -2.65879 -0.00001 0.01835 0.00387 0.01852 -2.64026 D68 -1.81289 0.00005 0.03601 0.00902 0.04352 -1.76938 D69 -0.11764 -0.00008 -0.06253 -0.01469 -0.07685 -0.19449 D70 -1.95479 -0.00004 -0.02637 -0.01024 -0.03855 -1.99334 D71 1.68859 -0.00009 0.00037 -0.00165 -0.00463 1.68396 D72 2.53448 -0.00003 0.01803 0.00350 0.02036 2.55484 D73 -2.05345 -0.00016 -0.08051 -0.02021 -0.10001 -2.15346 D74 2.39258 -0.00012 -0.04434 -0.01576 -0.06171 2.33088 D75 -3.09908 0.00007 0.04525 0.01079 0.05228 -3.04680 D76 -2.25319 0.00012 0.06291 0.01593 0.07728 -2.17591 D77 -0.55793 -0.00001 -0.03563 -0.00778 -0.04309 -0.60102 D78 -2.39509 0.00003 0.00054 -0.00333 -0.00479 -2.39988 D79 2.59658 0.00003 0.04299 0.01039 0.04975 2.64633 D80 -2.84071 0.00008 0.06065 0.01554 0.07475 -2.76597 D81 -1.14546 -0.00005 -0.03789 -0.00817 -0.04562 -1.19108 D82 -2.98261 -0.00001 -0.00172 -0.00372 -0.00732 -2.98993 D83 -0.55909 -0.00002 -0.03510 -0.00773 -0.04254 -0.60164 D84 -1.14704 -0.00007 -0.03666 -0.00818 -0.04441 -1.19145 D85 -0.11902 -0.00008 -0.06206 -0.01429 -0.07597 -0.19499 D86 -2.05404 -0.00016 -0.08009 -0.01956 -0.09896 -2.15301 D87 -2.39549 0.00002 -0.00010 -0.00292 -0.00505 -2.40054 D88 -2.98344 -0.00003 -0.00166 -0.00338 -0.00692 -2.99035 D89 -1.95542 -0.00003 -0.02706 -0.00948 -0.03847 -1.99390 D90 2.39274 -0.00012 -0.04508 -0.01475 -0.06147 2.33127 D91 -3.09950 0.00009 0.04488 0.01140 0.05243 -3.04707 D92 2.59574 0.00004 0.04332 0.01095 0.05056 2.64630 D93 -2.65943 0.00003 0.01792 0.00484 0.01900 -2.64042 D94 1.68874 -0.00005 -0.00011 -0.00043 -0.00399 1.68474 D95 -2.25404 0.00010 0.06357 0.01551 0.07724 -2.17680 D96 -2.84198 0.00005 0.06201 0.01505 0.07538 -2.76661 D97 -1.81397 0.00004 0.03661 0.00895 0.04382 -1.77015 D98 2.53420 -0.00004 0.01858 0.00368 0.02082 2.55502 D99 1.70361 0.00013 0.06867 0.01787 0.08972 1.79333 D100 1.39492 -0.00013 -0.09055 -0.02198 -0.11298 1.28195 D101 -0.75025 -0.00010 0.07212 0.01434 0.08723 -0.66301 D102 -0.52682 -0.00010 0.08718 0.01790 0.10455 -0.42227 D103 1.05234 -0.00014 -0.04874 -0.00836 -0.05658 0.99576 D104 -2.05931 -0.00013 -0.05173 -0.01059 -0.06143 -2.12073 D105 0.05428 0.00003 0.02665 0.00610 0.03102 0.08531 D106 0.27771 0.00003 0.04171 0.00966 0.04834 0.32605 D107 1.85688 0.00000 -0.09421 -0.01660 -0.11280 1.74408 D108 -1.25478 0.00000 -0.09720 -0.01883 -0.11764 -1.37241 D109 1.57986 0.00008 0.04384 0.00868 0.05230 1.63216 D110 1.80329 0.00008 0.05891 0.01224 0.06961 1.87290 D111 -2.90074 0.00005 -0.07702 -0.01402 -0.09152 -2.99225 D112 0.27080 0.00005 -0.08000 -0.01625 -0.09636 0.17444 D113 -2.64265 0.00026 0.03799 0.00921 0.04648 -2.59618 D114 -2.41922 0.00026 0.05306 0.01277 0.06379 -2.35543 D115 -0.84006 0.00023 -0.08287 -0.01349 -0.09734 -0.93740 D116 2.33147 0.00023 -0.08585 -0.01572 -0.10218 2.22929 D117 0.08387 0.00005 0.04770 0.01111 0.06168 0.14555 D118 0.35288 0.00007 0.07284 0.01722 0.09001 0.44289 D119 2.35065 -0.00002 -0.00344 -0.00156 -0.00324 2.34741 D120 -0.78230 -0.00003 -0.00627 0.00048 -0.00579 -0.78809 D121 -0.44481 0.00010 0.03474 0.00949 0.04860 -0.39620 D122 -0.17580 0.00012 0.05988 0.01560 0.07693 -0.09887 D123 1.82197 0.00003 -0.01640 -0.00317 -0.01632 1.80565 D124 -1.31098 0.00003 -0.01922 -0.00114 -0.01887 -1.32985 D125 0.85558 -0.00004 0.06086 0.01228 0.07348 0.92906 D126 1.12458 -0.00002 0.08599 0.01840 0.10181 1.22640 D127 3.12236 -0.00010 0.00972 -0.00038 0.00856 3.13091 D128 -0.01059 -0.00011 0.00689 0.00165 0.00601 -0.00458 D129 -2.25476 -0.00003 0.05781 0.00994 0.06856 -2.18619 D130 -1.98575 -0.00002 0.08295 0.01605 0.09690 -1.88886 D131 0.01202 -0.00010 0.00667 -0.00272 0.00364 0.01566 D132 -3.12093 -0.00011 0.00384 -0.00069 0.00109 -3.11983 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.325945 0.001800 NO RMS Displacement 0.054552 0.001200 NO Predicted change in Energy=-8.557817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723490 1.093994 0.288804 2 1 0 0.682072 1.006499 1.369833 3 1 0 1.209997 2.037023 0.055557 4 6 0 1.537365 -0.027962 -0.302106 5 1 0 1.743113 0.077416 -1.354481 6 6 0 1.970820 -1.090369 0.345025 7 1 0 2.538974 -1.856221 -0.145476 8 1 0 1.768889 -1.238203 1.392169 9 6 0 -0.723729 1.093470 -0.288127 10 1 0 -0.680592 1.006277 -1.369091 11 1 0 -1.211421 2.036251 -0.056215 12 6 0 -1.537710 -0.028208 0.301948 13 1 0 -1.742545 0.077396 1.354527 14 6 0 -1.970677 -1.091078 -0.345416 15 1 0 -2.539286 -1.856838 0.144760 16 1 0 -1.768024 -1.239826 -1.392518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085355 0.000000 3 H 1.086461 1.751572 0.000000 4 C 1.506769 2.144065 2.121145 0.000000 5 H 2.184822 3.067717 2.472343 1.077465 0.000000 6 C 2.516036 2.666076 3.231598 1.317334 2.074582 7 H 3.491182 3.733553 4.118731 2.090522 2.415375 8 H 2.783777 2.494065 3.581340 2.094959 3.045587 9 C 1.557976 2.175470 2.178923 2.523955 2.873114 10 H 2.174340 3.059177 2.581935 2.669727 2.595639 11 H 2.179625 2.584438 2.423997 3.446341 3.775156 12 C 2.524388 2.671784 3.446126 3.133843 3.676781 13 H 2.872379 2.596582 3.774250 3.676050 4.414582 14 C 3.526373 3.791964 4.479116 3.665849 4.021918 15 H 4.401575 4.480698 5.406222 4.490385 4.932342 16 H 3.805416 4.321982 4.658676 3.685540 3.750287 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.076634 1.827383 0.000000 9 C 3.525709 4.400711 3.804370 0.000000 10 H 3.790001 4.478475 4.319977 1.085333 0.000000 11 H 4.479220 5.405994 4.658553 1.086492 1.751076 12 C 3.666037 4.490120 3.685955 1.506292 2.144105 13 H 4.021424 4.931561 3.749985 2.183736 3.067354 14 C 4.001513 4.578468 4.126160 2.516030 2.666669 15 H 4.579153 5.086547 4.527594 3.491125 3.734155 16 H 4.125572 4.526068 4.501581 2.784690 2.495603 11 12 13 14 15 11 H 0.000000 12 C 2.120551 0.000000 13 H 2.471720 1.077512 0.000000 14 C 3.231144 1.317662 2.075375 0.000000 15 H 4.118222 2.090873 2.416525 1.072370 0.000000 16 H 3.581646 2.095776 3.046634 1.076854 1.827230 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 0.741817 1.099354 0.238366 2 1 0 0.774280 1.012216 1.319731 3 1 0 1.211494 2.042180 -0.027868 4 6 0 1.513179 -0.023006 -0.406351 5 1 0 1.646624 0.081981 -1.470354 6 6 0 1.989547 -1.085321 0.210034 7 1 0 2.522702 -1.851479 -0.317854 8 1 0 1.859542 -1.232767 1.268570 9 6 0 -0.741413 1.099029 -0.238412 10 1 0 -0.772198 1.011480 -1.319770 11 1 0 -1.211906 2.042013 0.025936 12 6 0 -1.513481 -0.022245 0.406236 13 1 0 -1.645950 0.083750 1.470308 14 6 0 -1.989892 -1.085207 -0.209700 15 1 0 -2.523894 -1.850659 0.318410 16 1 0 -1.859237 -1.234342 -1.268144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2956836 2.4030355 1.8693981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8645345688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690954208 A.U. after 12 cycles Convg = 0.9075D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302343 -0.000186829 0.000899036 2 1 0.000025847 -0.000134265 -0.000577963 3 1 -0.001898495 0.000687908 -0.000322148 4 6 0.000745164 -0.002684230 -0.000154099 5 1 0.000907447 -0.000700916 0.000240272 6 6 -0.001835387 0.003400974 0.001046126 7 1 0.000150600 -0.000753082 -0.000163955 8 1 0.000764001 0.000378217 -0.001577082 9 6 0.000376250 0.000047184 -0.001121952 10 1 -0.000128712 -0.000207094 0.000538647 11 1 0.001987159 0.000715703 0.000407650 12 6 -0.000728185 -0.003194778 0.000063407 13 1 -0.001071365 -0.000793200 -0.000296915 14 6 0.001909927 0.003641681 -0.000917128 15 1 -0.000116053 -0.000733676 0.000207592 16 1 -0.000785853 0.000516403 0.001728512 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641681 RMS 0.001255724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002330892 RMS 0.000347002 Search for a local minimum. Step number 25 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 24 25 DE= -3.29D-04 DEPred=-8.56D-06 R= 3.85D+01 SS= 1.41D+00 RLast= 1.39D+00 DXNew= 5.0454D+00 4.1792D+00 Trust test= 3.85D+01 RLast= 1.39D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 0 Eigenvalues --- 0.00010 0.00082 0.00364 0.01150 0.01552 Eigenvalues --- 0.01704 0.02010 0.02325 0.02833 0.02973 Eigenvalues --- 0.03140 0.03374 0.03907 0.04203 0.04466 Eigenvalues --- 0.04724 0.05036 0.05120 0.05743 0.06795 Eigenvalues --- 0.07171 0.07498 0.08307 0.08584 0.08906 Eigenvalues --- 0.08921 0.10550 0.10847 0.19510 0.20781 Eigenvalues --- 0.23002 0.23614 0.25535 0.27311 0.28773 Eigenvalues --- 0.29344 0.29783 0.31923 0.32457 0.36484 Eigenvalues --- 0.36541 0.44965 Eigenvalue 1 is 9.80D-05 Eigenvector: R22 R25 R20 R23 R21 1 0.40665 0.40441 0.25411 0.22246 0.22211 R16 R24 D20 D19 D56 1 0.18669 0.18294 -0.11710 -0.11485 -0.11433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.04707438D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77550 5.69042 -7.68730 0.00000 2.22138 Iteration 1 RMS(Cart)= 0.05218976 RMS(Int)= 0.04147901 Iteration 2 RMS(Cart)= 0.01891033 RMS(Int)= 0.00851983 Iteration 3 RMS(Cart)= 0.00331563 RMS(Int)= 0.00606768 Iteration 4 RMS(Cart)= 0.00001644 RMS(Int)= 0.00606764 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00606764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05102 -0.00040 0.00083 0.00013 0.00476 2.05578 R2 2.05311 0.00011 0.00081 0.00057 0.00413 2.05724 R3 2.84738 0.00032 -0.00189 0.00128 -0.01255 2.83483 R4 2.94415 -0.00004 -0.00116 -0.00587 -0.00512 2.93903 R5 4.10891 -0.00028 0.00079 -0.00316 0.00307 4.11197 R6 4.11890 -0.00068 -0.00331 -0.01233 -0.01531 4.10359 R7 4.77040 0.00051 0.01517 -0.00431 -0.00066 4.76974 R8 4.11104 -0.00032 0.00397 -0.00334 0.00646 4.11751 R9 5.04894 0.00037 0.06705 0.01829 0.08536 5.13430 R10 4.11757 -0.00066 -0.00495 -0.01249 -0.01701 4.10056 R11 2.03611 -0.00013 0.00089 -0.00063 0.00026 2.03637 R12 2.48940 -0.00204 0.00137 -0.00430 0.01496 2.50436 R13 4.76958 0.00043 0.01372 -0.00376 -0.00145 4.76813 R14 5.04505 0.00034 0.06084 0.01884 0.07984 5.12490 R15 6.92745 -0.00035 0.08957 0.02166 0.10951 7.03696 R16 6.96466 -0.00005 0.20213 0.09278 0.30770 7.27236 R17 2.02643 0.00050 -0.00011 0.00044 -0.00630 2.02014 R18 2.03454 -0.00139 0.00118 -0.00180 0.01274 2.04729 R19 6.92781 -0.00030 0.08870 0.01936 0.10756 7.03537 R20 7.56176 -0.00033 0.28574 0.13253 0.41847 7.98024 R21 8.65334 0.00003 0.25431 0.10198 0.35598 9.00932 R22 7.79620 -0.00017 0.45609 0.23478 0.68001 8.47621 R23 8.65205 0.00007 0.25474 0.10217 0.35703 9.00909 R24 6.96545 0.00002 0.20010 0.08876 0.30111 7.26656 R25 7.79731 -0.00019 0.45409 0.23300 0.67566 8.47297 R26 2.05098 -0.00041 0.00091 0.00017 0.00439 2.05537 R27 2.05317 0.00009 0.00091 0.00048 0.00419 2.05736 R28 2.84648 0.00045 -0.00258 0.00144 -0.01405 2.83243 R29 2.03620 -0.00016 0.00078 -0.00052 0.00026 2.03646 R30 2.49002 -0.00233 -0.00104 -0.00193 0.01486 2.50488 R31 2.02649 0.00049 -0.00014 0.00048 -0.00611 2.02038 R32 2.03496 -0.00149 0.00131 -0.00204 0.01383 2.04879 A1 1.87642 0.00006 -0.00012 -0.00032 -0.00415 1.87227 A2 1.92964 -0.00017 0.00140 -0.00205 -0.00110 1.92854 A3 2.39139 -0.00009 0.01399 0.00431 0.01318 2.40456 A4 1.73010 0.00005 -0.02532 -0.01008 -0.03304 1.69707 A5 1.89678 0.00049 -0.01148 0.00662 0.00243 1.89922 A6 1.73198 -0.00027 -0.03159 -0.01490 -0.04641 1.68556 A7 1.55910 -0.00081 0.01436 -0.00079 0.01108 1.57018 A8 2.47848 -0.00053 0.00710 0.00087 -0.00231 2.47617 A9 2.40286 0.00029 0.02136 0.00671 0.02338 2.42624 A10 1.72628 0.00001 -0.01326 -0.01563 -0.03029 1.69600 A11 0.82779 0.00006 0.00028 0.00180 0.00150 0.82929 A12 0.93678 -0.00011 -0.00192 0.00041 -0.00263 0.93414 A13 0.92458 0.00028 -0.00640 0.00444 -0.00016 0.92442 A14 1.99693 0.00015 -0.00169 0.00064 -0.00985 1.98709 A15 2.19641 -0.00001 0.00462 -0.00117 0.00131 2.19772 A16 1.26996 -0.00037 -0.00004 0.00368 0.00215 1.27211 A17 1.44692 -0.00054 -0.02086 -0.01112 -0.03732 1.40960 A18 2.08961 -0.00013 -0.00277 0.00063 0.00868 2.09829 A19 1.70421 0.00018 -0.03345 -0.01967 -0.05924 1.64498 A20 1.29782 0.00028 -0.04407 -0.02374 -0.06405 1.23377 A21 1.77170 0.00011 -0.09505 -0.05708 -0.15254 1.61917 A22 1.48514 0.00029 -0.10038 -0.05876 -0.15109 1.33405 A23 2.27888 0.00008 0.04552 0.02637 0.07000 2.34889 A24 2.46885 0.00011 0.07903 0.04612 0.12240 2.59125 A25 0.75486 -0.00028 -0.01281 -0.00382 -0.01658 0.73828 A26 0.85567 -0.00042 -0.02842 -0.01544 -0.04589 0.80978 A27 0.81290 -0.00026 -0.01375 -0.00592 -0.01806 0.79484 A28 0.74373 -0.00030 -0.02944 -0.01748 -0.04595 0.69778 A29 2.12423 -0.00023 0.00160 -0.00097 -0.00071 2.12352 A30 2.12564 0.00033 0.00118 -0.00060 -0.00391 2.12173 A31 0.98323 0.00020 -0.04073 -0.02375 -0.07241 0.91082 A32 1.35864 -0.00003 -0.07457 -0.04148 -0.11988 1.23876 A33 2.03330 -0.00010 -0.00275 0.00155 0.00464 2.03794 A34 2.35832 -0.00025 -0.02425 -0.02298 -0.04963 2.30869 A35 1.96307 0.00005 -0.01632 -0.02092 -0.03656 1.92651 A36 1.83552 0.00018 0.00531 -0.00272 0.00745 1.84297 A37 1.40486 0.00019 0.09974 0.06053 0.15867 1.56353 A38 1.80768 0.00005 0.08756 0.05102 0.12476 1.93244 A39 0.46321 -0.00030 -0.02001 -0.00906 -0.02882 0.43439 A40 0.53203 -0.00042 -0.02674 -0.01638 -0.04638 0.48565 A41 0.41011 -0.00012 -0.01077 -0.00450 -0.01604 0.39406 A42 0.82795 0.00006 0.00042 0.00174 0.00168 0.82964 A43 0.93670 -0.00010 -0.00214 0.00043 -0.00260 0.93410 A44 2.38934 -0.00004 0.01089 0.00444 0.01012 2.39946 A45 1.73359 -0.00030 -0.02943 -0.01500 -0.04424 1.68935 A46 0.92509 0.00025 -0.00594 0.00427 0.00040 0.92549 A47 1.72806 0.00010 -0.02838 -0.00978 -0.03601 1.69205 A48 1.55973 -0.00082 0.01512 -0.00069 0.01190 1.57162 A49 2.40424 0.00028 0.02326 0.00638 0.02521 2.42945 A50 2.47973 -0.00056 0.00830 0.00082 -0.00053 2.47920 A51 1.72684 0.00000 -0.01250 -0.01590 -0.02961 1.69723 A52 1.87564 0.00008 -0.00116 0.00000 -0.00509 1.87055 A53 1.93031 -0.00023 0.00231 -0.00243 -0.00046 1.92985 A54 1.89651 0.00052 -0.01141 0.00684 0.00249 1.89900 A55 0.75481 -0.00027 -0.01219 -0.00385 -0.01586 0.73895 A56 0.85518 -0.00039 -0.02758 -0.01517 -0.04528 0.80990 A57 1.70298 0.00022 -0.03586 -0.02003 -0.06195 1.64103 A58 2.27885 0.00011 0.04674 0.02666 0.07104 2.34989 A59 0.81259 -0.00025 -0.01360 -0.00558 -0.01758 0.79501 A60 0.74306 -0.00026 -0.02876 -0.01690 -0.04534 0.69772 A61 1.29693 0.00032 -0.04635 -0.02428 -0.06650 1.23043 A62 2.46827 0.00016 0.07998 0.04701 0.12371 2.59197 A63 1.26944 -0.00034 -0.00017 0.00376 0.00212 1.27156 A64 1.77098 0.00010 -0.09801 -0.05772 -0.15620 1.61478 A65 1.44602 -0.00051 -0.02080 -0.01069 -0.03730 1.40872 A66 1.48446 0.00027 -0.10315 -0.05951 -0.15482 1.32965 A67 1.99591 0.00018 -0.00230 0.00082 -0.01073 1.98518 A68 2.19663 0.00001 0.00497 -0.00155 0.00097 2.19760 A69 2.09038 -0.00018 -0.00259 0.00084 0.00987 2.10026 A70 0.46322 -0.00026 -0.01973 -0.00938 -0.02883 0.43439 A71 0.53174 -0.00037 -0.02639 -0.01657 -0.04644 0.48530 A72 0.98343 0.00019 -0.04122 -0.02441 -0.07317 0.91026 A73 2.35901 -0.00023 -0.02428 -0.02342 -0.05031 2.30871 A74 0.41022 -0.00012 -0.01097 -0.00445 -0.01600 0.39422 A75 1.35891 -0.00002 -0.07495 -0.04234 -0.12077 1.23814 A76 1.96381 0.00003 -0.01658 -0.02105 -0.03724 1.92657 A77 1.40404 0.00022 0.10088 0.06146 0.16058 1.56463 A78 1.83652 0.00015 0.00489 -0.00292 0.00688 1.84340 A79 1.80698 0.00009 0.08848 0.05201 0.12683 1.93381 A80 2.12429 -0.00023 0.00162 -0.00062 -0.00085 2.12343 A81 2.12623 0.00032 0.00078 -0.00053 -0.00201 2.12421 A82 2.03266 -0.00009 -0.00238 0.00114 0.00288 2.03554 D1 -2.99026 -0.00004 -0.05543 -0.04213 -0.09949 -3.08975 D2 0.17485 -0.00016 -0.06113 -0.04710 -0.10846 0.06639 D3 1.63339 0.00004 0.05071 0.02104 0.07015 1.70354 D4 1.87392 -0.00007 0.06470 0.02886 0.08683 1.96075 D5 -0.93468 0.00023 -0.06172 -0.03972 -0.10371 -1.03839 D6 2.23043 0.00011 -0.06743 -0.04469 -0.11268 2.11776 D7 -2.59421 0.00031 0.04441 0.02344 0.06594 -2.52828 D8 -2.35368 0.00020 0.05841 0.03127 0.08262 -2.27107 D9 0.99671 -0.00027 -0.03762 -0.02724 -0.06237 0.93434 D10 -2.12136 -0.00039 -0.04332 -0.03221 -0.07134 -2.19270 D11 -0.66283 -0.00019 0.06852 0.03593 0.10727 -0.55556 D12 -0.42230 -0.00030 0.08251 0.04375 0.12395 -0.29834 D13 1.74464 -0.00004 -0.08012 -0.04840 -0.13527 1.60936 D14 -1.37344 -0.00016 -0.08582 -0.05337 -0.14424 -1.51768 D15 0.08510 0.00004 0.02601 0.01477 0.03437 0.11947 D16 0.32563 -0.00007 0.04001 0.02259 0.05105 0.37668 D17 2.81514 0.00008 -0.03234 -0.01028 -0.04547 2.76967 D18 -3.08309 -0.00003 -0.02374 -0.00517 -0.03333 -3.11642 D19 -1.74524 0.00000 -0.13554 -0.07331 -0.20924 -1.95448 D20 2.08325 -0.00013 -0.13678 -0.07796 -0.22167 1.86158 D21 0.43001 -0.00021 0.01158 0.00508 0.01162 0.44163 D22 0.81496 -0.00032 0.02017 0.01019 0.02376 0.83873 D23 2.15282 -0.00028 -0.09162 -0.05794 -0.15215 2.00066 D24 -0.30188 -0.00042 -0.09287 -0.06259 -0.16458 -0.46646 D25 1.91022 -0.00002 0.05441 0.02820 0.08012 1.99034 D26 2.29518 -0.00013 0.06300 0.03331 0.09225 2.38743 D27 -2.65015 -0.00010 -0.04879 -0.03482 -0.08366 -2.73381 D28 1.17833 -0.00023 -0.05004 -0.03947 -0.09609 1.08225 D29 2.96068 -0.00001 0.05826 0.02855 0.08335 3.04402 D30 -2.93755 -0.00012 0.06685 0.03366 0.09548 -2.84207 D31 -1.59970 -0.00009 -0.04494 -0.03447 -0.08043 -1.68013 D32 2.22879 -0.00022 -0.04619 -0.03912 -0.09286 2.13593 D33 2.37503 -0.00001 -0.04507 -0.02492 -0.07243 2.30259 D34 3.13075 -0.00010 0.00942 -0.00077 0.00549 3.13624 D35 -0.00481 -0.00021 0.00712 0.00179 0.00021 -0.00459 D36 0.92978 0.00007 0.05179 0.03383 0.08670 1.01648 D37 1.22726 -0.00015 0.07586 0.04783 0.11624 1.34350 D38 0.01382 -0.00024 0.00346 -0.00598 -0.00377 0.01005 D39 -3.12174 -0.00035 0.00116 -0.00342 -0.00905 -3.13078 D40 -2.18715 -0.00007 0.04583 0.02862 0.07744 -2.10971 D41 -1.88967 -0.00029 0.06989 0.04262 0.10698 -1.78269 D42 2.34685 0.00003 0.00195 -0.00339 0.00175 2.34860 D43 -0.78871 -0.00008 -0.00035 -0.00083 -0.00353 -0.79224 D44 0.14588 0.00020 0.04432 0.03121 0.08295 0.22884 D45 0.44336 -0.00002 0.06838 0.04521 0.11250 0.55586 D46 1.80484 0.00019 -0.00688 -0.00844 -0.00458 1.80027 D47 -1.33072 0.00008 -0.00918 -0.00587 -0.00986 -1.34057 D48 -0.39612 0.00036 0.03549 0.02616 0.07663 -0.31949 D49 -0.09865 0.00014 0.05956 0.04016 0.10617 0.00752 D50 -2.64945 -0.00010 -0.04546 -0.03378 -0.07932 -2.72877 D51 -1.59896 -0.00007 -0.04152 -0.03345 -0.07610 -1.67506 D52 -1.74303 0.00001 -0.12971 -0.07240 -0.20284 -1.94587 D53 2.15252 -0.00028 -0.08980 -0.05684 -0.14933 2.00319 D54 1.17853 -0.00023 -0.04823 -0.03826 -0.09263 1.08590 D55 2.22903 -0.00020 -0.04429 -0.03793 -0.08942 2.13961 D56 2.08496 -0.00012 -0.13249 -0.07688 -0.21615 1.86880 D57 -0.30268 -0.00041 -0.09257 -0.06133 -0.16264 -0.46532 D58 1.91117 -0.00007 0.05580 0.02870 0.08208 1.99325 D59 2.96167 -0.00005 0.05974 0.02902 0.08529 3.04696 D60 2.81759 0.00004 -0.02845 -0.00993 -0.04144 2.77615 D61 0.42996 -0.00025 0.01146 0.00563 0.01207 0.44202 D62 2.29594 -0.00018 0.06480 0.03376 0.09437 2.39030 D63 -2.93675 -0.00016 0.06874 0.03409 0.09758 -2.83917 D64 -3.08083 -0.00007 -0.01945 -0.00486 -0.02915 -3.10998 D65 0.81472 -0.00036 0.02046 0.01070 0.02436 0.83908 D66 0.52102 -0.00002 0.03100 0.01550 0.04879 0.56981 D67 -2.64026 -0.00033 0.01930 0.00795 0.01591 -2.62435 D68 -1.76938 -0.00002 0.03330 0.02239 0.05229 -1.71709 D69 -0.19449 -0.00027 -0.05977 -0.03776 -0.09468 -0.28917 D70 -1.99334 -0.00021 -0.02873 -0.02596 -0.05982 -2.05316 D71 1.68396 -0.00042 0.00205 -0.00745 -0.01695 1.66701 D72 2.55484 -0.00011 0.01605 0.00700 0.01944 2.57428 D73 -2.15346 -0.00037 -0.07702 -0.05316 -0.12753 -2.28099 D74 2.33088 -0.00030 -0.04599 -0.04136 -0.09267 2.23820 D75 -3.04680 -0.00034 0.04733 0.02356 0.05850 -2.98830 D76 -2.17591 -0.00003 0.06133 0.03801 0.09488 -2.08103 D77 -0.60102 -0.00028 -0.03174 -0.02215 -0.05209 -0.65311 D78 -2.39988 -0.00022 -0.00071 -0.01035 -0.01723 -2.41711 D79 2.64633 -0.00033 0.04515 0.02198 0.05473 2.70106 D80 -2.76597 -0.00002 0.05915 0.03642 0.09111 -2.67486 D81 -1.19108 -0.00027 -0.03392 -0.02373 -0.05586 -1.24694 D82 -2.98993 -0.00021 -0.00289 -0.01193 -0.02100 -3.01094 D83 -0.60164 -0.00024 -0.03146 -0.02165 -0.05143 -0.65307 D84 -1.19145 -0.00022 -0.03288 -0.02311 -0.05430 -1.24575 D85 -0.19499 -0.00027 -0.05951 -0.03701 -0.09364 -0.28863 D86 -2.15301 -0.00039 -0.07661 -0.05282 -0.12688 -2.27988 D87 -2.40054 -0.00019 -0.00107 -0.00975 -0.01709 -2.41764 D88 -2.99035 -0.00017 -0.00248 -0.01122 -0.01996 -3.01032 D89 -1.99390 -0.00022 -0.02912 -0.02511 -0.05931 -2.05320 D90 2.33127 -0.00034 -0.04622 -0.04093 -0.09254 2.23873 D91 -3.04707 -0.00035 0.04695 0.02421 0.05848 -2.98859 D92 2.64630 -0.00033 0.04554 0.02274 0.05561 2.70191 D93 -2.64042 -0.00037 0.01890 0.00885 0.01626 -2.62416 D94 1.68474 -0.00050 0.00181 -0.00697 -0.01697 1.66777 D95 -2.17680 0.00003 0.06189 0.03813 0.09465 -2.08214 D96 -2.76661 0.00005 0.06048 0.03667 0.09178 -2.67482 D97 -1.77015 0.00000 0.03384 0.02277 0.05244 -1.71771 D98 2.55502 -0.00013 0.01675 0.00696 0.01921 2.57423 D99 1.79333 0.00031 0.06433 0.04956 0.12454 1.91787 D100 1.28195 -0.00023 -0.08352 -0.05795 -0.14362 1.13833 D101 -0.66301 -0.00014 0.06806 0.03595 0.10713 -0.55588 D102 -0.42227 -0.00025 0.08180 0.04369 0.12383 -0.29844 D103 0.99576 -0.00022 -0.04129 -0.02795 -0.06637 0.92939 D104 -2.12073 -0.00039 -0.04446 -0.03310 -0.07268 -2.19341 D105 0.08531 0.00005 0.02594 0.01438 0.03404 0.11934 D106 0.32605 -0.00005 0.03968 0.02211 0.05073 0.37678 D107 1.74408 -0.00003 -0.08341 -0.04952 -0.13947 1.60461 D108 -1.37241 -0.00020 -0.08658 -0.05468 -0.14577 -1.51819 D109 1.63216 0.00006 0.04835 0.02049 0.06751 1.69966 D110 1.87290 -0.00004 0.06208 0.02823 0.08420 1.95711 D111 -2.99225 -0.00002 -0.06101 -0.04340 -0.10600 -3.09825 D112 0.17444 -0.00019 -0.06418 -0.04856 -0.11230 0.06214 D113 -2.59618 0.00034 0.04136 0.02321 0.06256 -2.53362 D114 -2.35543 0.00024 0.05510 0.03095 0.07925 -2.27618 D115 -0.93740 0.00026 -0.06799 -0.04069 -0.11095 -1.04835 D116 2.22929 0.00009 -0.07116 -0.04584 -0.11725 2.11204 D117 0.14555 0.00020 0.04448 0.03181 0.08409 0.22965 D118 0.44289 0.00002 0.06896 0.04562 0.11396 0.55685 D119 2.34741 0.00005 0.00191 -0.00364 0.00193 2.34934 D120 -0.78809 -0.00009 -0.00106 -0.00091 -0.00289 -0.79098 D121 -0.39620 0.00036 0.03561 0.02678 0.07791 -0.31829 D122 -0.09887 0.00018 0.06009 0.04059 0.10778 0.00891 D123 1.80565 0.00021 -0.00696 -0.00868 -0.00425 1.80140 D124 -1.32985 0.00007 -0.00993 -0.00595 -0.00907 -1.33892 D125 0.92906 0.00007 0.05184 0.03456 0.08701 1.01607 D126 1.22640 -0.00011 0.07633 0.04837 0.11687 1.34327 D127 3.13091 -0.00008 0.00928 -0.00089 0.00485 3.13576 D128 -0.00458 -0.00022 0.00631 0.00184 0.00002 -0.00456 D129 -2.18619 -0.00011 0.04853 0.02915 0.08060 -2.10559 D130 -1.88886 -0.00029 0.07302 0.04296 0.11047 -1.77839 D131 0.01566 -0.00026 0.00597 -0.00630 -0.00156 0.01410 D132 -3.11983 -0.00040 0.00300 -0.00357 -0.00638 -3.12622 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.403269 0.001800 NO RMS Displacement 0.067760 0.001200 NO Predicted change in Energy=-4.935660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727609 1.074577 0.274692 2 1 0 0.711874 1.035903 1.361764 3 1 0 1.212633 2.007125 -0.008602 4 6 0 1.520789 -0.071405 -0.280268 5 1 0 1.614178 -0.057341 -1.353722 6 6 0 2.067971 -1.051542 0.424158 7 1 0 2.617504 -1.840018 -0.043925 8 1 0 1.979116 -1.092526 1.503109 9 6 0 -0.727956 1.072957 -0.273192 10 1 0 -0.708031 1.033788 -1.359960 11 1 0 -1.215854 2.005318 0.006001 12 6 0 -1.520953 -0.072031 0.280642 13 1 0 -1.609549 -0.059193 1.354564 14 6 0 -2.068804 -1.051544 -0.424650 15 1 0 -2.618365 -1.840408 0.043040 16 1 0 -1.981425 -1.094041 -1.504459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087873 0.000000 3 H 1.088646 1.752694 0.000000 4 C 1.500130 2.139332 2.118738 0.000000 5 H 2.172321 3.063201 2.496520 1.077601 0.000000 6 C 2.517795 2.659987 3.205360 1.325252 2.086917 7 H 3.488278 3.725360 4.095781 2.094429 2.429026 8 H 2.787761 2.481147 3.532790 2.105513 3.060437 9 C 1.555265 2.178890 2.169923 2.523186 2.816152 10 H 2.175963 3.069840 2.542146 2.711978 2.565786 11 H 2.171526 2.548332 2.428532 3.447310 3.756660 12 C 2.524040 2.716957 3.446599 3.093026 3.535592 13 H 2.813160 2.566767 3.754012 3.531549 4.210373 14 C 3.581815 3.909076 4.505151 3.723801 3.926318 15 H 4.443686 4.593766 5.429800 4.512925 4.800489 16 H 3.899634 4.472779 4.696470 3.848367 3.745107 6 7 8 9 10 6 C 0.000000 7 H 1.069010 0.000000 8 H 1.083379 1.832920 0.000000 9 C 3.580084 4.441856 3.895228 0.000000 10 H 3.903571 4.588016 4.465326 1.087656 0.000000 11 H 4.505858 5.429893 4.695296 1.088711 1.751458 12 C 3.722958 4.511978 3.845298 1.498857 2.138984 13 H 3.921042 4.795319 3.737427 2.169921 3.062023 14 C 4.222959 4.767403 4.483703 2.516807 2.659910 15 H 4.767526 5.236591 4.881389 3.487312 3.725425 16 H 4.485418 4.882600 4.973062 2.789818 2.483962 11 12 13 14 15 11 H 0.000000 12 C 2.117520 0.000000 13 H 2.497163 1.077647 0.000000 14 C 3.202716 1.325528 2.088367 0.000000 15 H 4.093655 2.094738 2.431158 1.069139 0.000000 16 H 3.531800 2.107872 3.063203 1.084172 1.832351 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 0.753707 1.085113 0.193436 2 1 0 0.856115 1.046854 1.275802 3 1 0 1.205482 2.017331 -0.141255 4 6 0 1.481442 -0.061443 -0.443902 5 1 0 1.457697 -0.047825 -1.521156 6 6 0 2.101487 -1.041567 0.197342 7 1 0 2.596601 -1.830472 -0.327322 8 1 0 2.130324 -1.082105 1.279578 9 6 0 -0.752754 1.083957 -0.193118 10 1 0 -0.850997 1.044371 -1.275605 11 1 0 -1.207055 2.016647 0.137019 12 6 0 -1.481386 -0.060457 0.444051 13 1 0 -1.452814 -0.047175 1.521237 14 6 0 -2.103006 -1.039983 -0.197151 15 1 0 -2.598849 -1.828418 0.327794 16 1 0 -2.133439 -1.082926 -1.280044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5000230 2.2780341 1.8203650 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0261308620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690784643 A.U. after 12 cycles Convg = 0.7415D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000907481 0.003690536 0.003953458 2 1 -0.000633825 -0.000100780 -0.002042523 3 1 -0.001822936 -0.000431630 0.000054509 4 6 0.005673564 -0.011394446 0.003613780 5 1 0.001835602 -0.002330046 0.000389660 6 6 -0.007519563 0.012939446 0.000307296 7 1 0.001465411 -0.002429997 -0.000908138 8 1 0.000720229 0.000064118 -0.006552261 9 6 0.001154544 0.004415433 -0.004355907 10 1 0.000372958 -0.000242898 0.001837796 11 1 0.002020470 -0.000371341 0.000159589 12 6 -0.005432673 -0.012157454 -0.003760404 13 1 -0.002254257 -0.002488255 -0.000455946 14 6 0.007371034 0.012747087 -0.000365375 15 1 -0.001392435 -0.002361291 0.000995070 16 1 -0.000650641 0.000451520 0.007129395 ------------------------------------------------------------------- Cartesian Forces: Max 0.012939446 RMS 0.004623489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008269572 RMS 0.001173331 Search for a local minimum. Step number 26 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 26 25 DE= 1.70D-04 DEPred=-4.94D-05 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.71D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.00080 0.00391 0.01175 0.01534 Eigenvalues --- 0.01701 0.01978 0.02269 0.02785 0.02958 Eigenvalues --- 0.02997 0.03417 0.03899 0.04253 0.04400 Eigenvalues --- 0.04576 0.04984 0.05159 0.05679 0.06968 Eigenvalues --- 0.07345 0.07809 0.07814 0.07944 0.08421 Eigenvalues --- 0.09403 0.10228 0.10746 0.19325 0.21036 Eigenvalues --- 0.22870 0.23480 0.25803 0.27433 0.27860 Eigenvalues --- 0.28927 0.29572 0.30055 0.31141 0.36484 Eigenvalues --- 0.36546 0.47982 RFO step: Lambda=-4.42989809D-04 EMin= 2.34763850D-04 Quartic linear search produced a step of -0.55003. Iteration 1 RMS(Cart)= 0.02240634 RMS(Int)= 0.00213519 Iteration 2 RMS(Cart)= 0.00096512 RMS(Int)= 0.00135025 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00135025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00135025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05578 -0.00154 -0.00262 -0.00112 -0.00478 2.05100 R2 2.05724 -0.00042 -0.00227 -0.00071 -0.00358 2.05366 R3 2.83483 0.00152 0.00690 0.00480 0.01460 2.84944 R4 2.93903 0.00024 0.00282 -0.00457 -0.00206 2.93697 R5 4.11197 -0.00108 -0.00169 -0.00145 -0.00448 4.10749 R6 4.10359 -0.00097 0.00842 -0.01094 -0.00245 4.10114 R7 4.76974 0.00230 0.00036 0.00674 0.00976 4.77951 R8 4.11751 -0.00122 -0.00355 -0.00108 -0.00606 4.11145 R9 5.13430 0.00150 -0.04695 0.02443 -0.02253 5.11178 R10 4.10056 -0.00095 0.00936 -0.01114 -0.00175 4.09881 R11 2.03637 -0.00026 -0.00014 -0.00032 -0.00046 2.03591 R12 2.50436 -0.00801 -0.00823 -0.00736 -0.01928 2.48508 R13 4.76813 0.00214 0.00080 0.00640 0.00985 4.77798 R14 5.12490 0.00148 -0.04392 0.02348 -0.02046 5.10444 R15 7.03696 -0.00042 -0.06024 0.03898 -0.02130 7.01566 R16 7.27236 0.00024 -0.16924 0.07683 -0.09563 7.17673 R17 2.02014 0.00198 0.00346 0.00294 0.00777 2.02791 R18 2.04729 -0.00446 -0.00701 -0.00557 -0.01546 2.03182 R19 7.03537 -0.00042 -0.05916 0.03835 -0.02110 7.01427 R20 7.98024 -0.00161 -0.23017 0.10419 -0.12578 7.85446 R21 9.00932 0.00026 -0.19580 0.09760 -0.09799 8.91133 R22 8.47621 -0.00214 -0.37402 0.14937 -0.22206 8.25415 R23 9.00909 0.00031 -0.19638 0.09778 -0.09848 8.91061 R24 7.26656 0.00038 -0.16562 0.07657 -0.09213 7.17443 R25 8.47297 -0.00207 -0.37163 0.14903 -0.21984 8.25313 R26 2.05537 -0.00150 -0.00241 -0.00094 -0.00429 2.05108 R27 2.05736 -0.00046 -0.00231 -0.00071 -0.00364 2.05372 R28 2.83243 0.00186 0.00773 0.00513 0.01597 2.84840 R29 2.03646 -0.00030 -0.00014 -0.00037 -0.00051 2.03594 R30 2.50488 -0.00827 -0.00818 -0.00781 -0.01963 2.48525 R31 2.02038 0.00194 0.00336 0.00290 0.00760 2.02798 R32 2.04879 -0.00481 -0.00761 -0.00605 -0.01679 2.03200 A1 1.87227 -0.00003 0.00228 0.00040 0.00332 1.87560 A2 1.92854 -0.00012 0.00061 -0.00123 -0.00048 1.92806 A3 2.40456 -0.00042 -0.00725 0.00320 -0.00317 2.40139 A4 1.69707 -0.00019 0.01817 -0.00616 0.01168 1.70875 A5 1.89922 0.00052 -0.00134 -0.00128 -0.00389 1.89533 A6 1.68556 -0.00035 0.02553 -0.01165 0.01407 1.69964 A7 1.57018 -0.00087 -0.00610 0.00020 -0.00544 1.56474 A8 2.47617 -0.00060 0.00127 -0.00313 0.00015 2.47632 A9 2.42624 0.00052 -0.01286 0.00766 -0.00449 2.42175 A10 1.69600 0.00014 0.01666 -0.00291 0.01392 1.70992 A11 0.82929 -0.00020 -0.00083 0.00109 0.00031 0.82960 A12 0.93414 -0.00021 0.00145 -0.00031 0.00141 0.93555 A13 0.92442 0.00027 0.00009 0.00049 0.00032 0.92474 A14 1.98709 0.00016 0.00542 0.00307 0.01051 1.99759 A15 2.19772 0.00027 -0.00072 0.00036 -0.00044 2.19729 A16 1.27211 -0.00140 -0.00118 -0.00566 -0.00652 1.26559 A17 1.40960 -0.00185 0.02053 -0.01468 0.00680 1.41639 A18 2.09829 -0.00042 -0.00477 -0.00342 -0.01013 2.08816 A19 1.64498 0.00021 0.03258 -0.00776 0.02627 1.67125 A20 1.23377 0.00064 0.03523 -0.00682 0.02779 1.26156 A21 1.61917 0.00038 0.08390 -0.02891 0.05500 1.67417 A22 1.33405 0.00106 0.08310 -0.02573 0.05530 1.38935 A23 2.34889 0.00060 -0.03850 0.01602 -0.02256 2.32633 A24 2.59125 0.00070 -0.06732 0.02673 -0.04028 2.55097 A25 0.73828 -0.00099 0.00912 -0.00624 0.00292 0.74120 A26 0.80978 -0.00140 0.02524 -0.01307 0.01265 0.82243 A27 0.79484 -0.00064 0.00993 -0.00581 0.00374 0.79858 A28 0.69778 -0.00064 0.02527 -0.01104 0.01393 0.71170 A29 2.12352 -0.00053 0.00039 0.00010 0.00069 2.12421 A30 2.12173 0.00109 0.00215 0.00151 0.00463 2.12636 A31 0.91082 0.00048 0.03983 -0.01525 0.02654 0.93736 A32 1.23876 -0.00012 0.06594 -0.02664 0.04007 1.27883 A33 2.03794 -0.00055 -0.00255 -0.00162 -0.00534 2.03260 A34 2.30869 -0.00064 0.02730 -0.01069 0.01700 2.32568 A35 1.92651 0.00043 0.02011 -0.00544 0.01439 1.94089 A36 1.84297 0.00072 -0.00410 0.00515 0.00017 1.84315 A37 1.56353 0.00038 -0.08727 0.03086 -0.05618 1.50735 A38 1.93244 0.00002 -0.06862 0.02096 -0.04469 1.88775 A39 0.43439 -0.00099 0.01585 -0.00861 0.00718 0.44157 A40 0.48565 -0.00132 0.02551 -0.01310 0.01292 0.49857 A41 0.39406 -0.00035 0.00882 -0.00518 0.00360 0.39766 A42 0.82964 -0.00020 -0.00093 0.00103 0.00012 0.82976 A43 0.93410 -0.00021 0.00143 -0.00042 0.00124 0.93534 A44 2.39946 -0.00032 -0.00557 0.00265 -0.00205 2.39742 A45 1.68935 -0.00039 0.02434 -0.01137 0.01314 1.70249 A46 0.92549 0.00020 -0.00022 0.00042 -0.00010 0.92538 A47 1.69205 -0.00008 0.01980 -0.00659 0.01293 1.70498 A48 1.57162 -0.00087 -0.00654 0.00030 -0.00577 1.56585 A49 2.42945 0.00047 -0.01387 0.00778 -0.00543 2.42402 A50 2.47920 -0.00066 0.00029 -0.00301 -0.00080 2.47840 A51 1.69723 0.00012 0.01629 -0.00287 0.01355 1.71078 A52 1.87055 0.00001 0.00280 0.00038 0.00390 1.87445 A53 1.92985 -0.00023 0.00025 -0.00119 -0.00082 1.92902 A54 1.89900 0.00058 -0.00137 -0.00112 -0.00373 1.89528 A55 0.73895 -0.00101 0.00873 -0.00618 0.00256 0.74151 A56 0.80990 -0.00136 0.02491 -0.01269 0.01278 0.82269 A57 1.64103 0.00032 0.03407 -0.00791 0.02761 1.66864 A58 2.34989 0.00061 -0.03908 0.01639 -0.02268 2.32722 A59 0.79501 -0.00065 0.00967 -0.00587 0.00341 0.79843 A60 0.69772 -0.00060 0.02494 -0.01076 0.01400 0.71172 A61 1.23043 0.00075 0.03658 -0.00684 0.02906 1.25948 A62 2.59197 0.00075 -0.06804 0.02705 -0.04059 2.55138 A63 1.27156 -0.00140 -0.00117 -0.00560 -0.00645 1.26510 A64 1.61478 0.00040 0.08591 -0.02958 0.05636 1.67114 A65 1.40872 -0.00180 0.02052 -0.01435 0.00722 1.41594 A66 1.32965 0.00104 0.08515 -0.02647 0.05663 1.38627 A67 1.98518 0.00023 0.00590 0.00315 0.01116 1.99634 A68 2.19760 0.00030 -0.00053 0.00061 0.00005 2.19765 A69 2.10026 -0.00052 -0.00543 -0.00375 -0.01126 2.08899 A70 0.43439 -0.00096 0.01586 -0.00856 0.00722 0.44161 A71 0.48530 -0.00124 0.02554 -0.01279 0.01330 0.49860 A72 0.91026 0.00045 0.04025 -0.01556 0.02658 0.93683 A73 2.30871 -0.00061 0.02767 -0.01069 0.01741 2.32612 A74 0.39422 -0.00032 0.00880 -0.00521 0.00350 0.39772 A75 1.23814 -0.00014 0.06643 -0.02696 0.04018 1.27832 A76 1.92657 0.00042 0.02048 -0.00554 0.01472 1.94129 A77 1.56463 0.00043 -0.08833 0.03127 -0.05682 1.50781 A78 1.84340 0.00066 -0.00379 0.00483 0.00015 1.84355 A79 1.93381 0.00009 -0.06976 0.02132 -0.04554 1.88827 A80 2.12343 -0.00053 0.00047 0.00032 0.00109 2.12452 A81 2.12421 0.00101 0.00111 0.00064 0.00225 2.12646 A82 2.03554 -0.00048 -0.00158 -0.00096 -0.00335 2.03218 D1 -3.08975 -0.00038 0.05472 -0.02142 0.03368 -3.05607 D2 0.06639 -0.00074 0.05966 -0.02202 0.03783 0.10422 D3 1.70354 -0.00011 -0.03858 0.01543 -0.02280 1.68074 D4 1.96075 -0.00057 -0.04776 0.01667 -0.02959 1.93116 D5 -1.03839 -0.00017 0.05704 -0.02242 0.03511 -1.00327 D6 2.11776 -0.00054 0.06197 -0.02302 0.03926 2.15702 D7 -2.52828 0.00010 -0.03627 0.01444 -0.02137 -2.54965 D8 -2.27107 -0.00036 -0.04544 0.01567 -0.02816 -2.29923 D9 0.93434 -0.00052 0.03431 -0.01727 0.01652 0.95086 D10 -2.19270 -0.00088 0.03924 -0.01787 0.02067 -2.17204 D11 -0.55556 -0.00025 -0.05900 0.01958 -0.03996 -0.59552 D12 -0.29834 -0.00071 -0.06818 0.02082 -0.04675 -0.34510 D13 1.60936 -0.00039 0.07440 -0.03069 0.04526 1.65463 D14 -1.51768 -0.00076 0.07934 -0.03129 0.04941 -1.46827 D15 0.11947 -0.00012 -0.01890 0.00617 -0.01122 0.10825 D16 0.37668 -0.00058 -0.02808 0.00741 -0.01801 0.35867 D17 2.76967 -0.00048 0.02501 -0.01258 0.01307 2.78273 D18 -3.11642 -0.00083 0.01833 -0.01186 0.00754 -3.10888 D19 -1.95448 -0.00031 0.11509 -0.04840 0.06669 -1.88779 D20 1.86158 -0.00065 0.12192 -0.05000 0.07324 1.93482 D21 0.44163 -0.00103 -0.00639 -0.00010 -0.00520 0.43643 D22 0.83873 -0.00138 -0.01307 0.00062 -0.01072 0.82800 D23 2.00066 -0.00087 0.08369 -0.03592 0.04843 2.04909 D24 -0.46646 -0.00120 0.09052 -0.03751 0.05497 -0.41149 D25 1.99034 -0.00036 -0.04407 0.01405 -0.02930 1.96103 D26 2.38743 -0.00071 -0.05074 0.01476 -0.03483 2.35261 D27 -2.73381 -0.00019 0.04602 -0.02177 0.02433 -2.70949 D28 1.08225 -0.00053 0.05285 -0.02337 0.03087 1.11312 D29 3.04402 -0.00064 -0.04584 0.01542 -0.02966 3.01436 D30 -2.84207 -0.00099 -0.05252 0.01614 -0.03518 -2.87725 D31 -1.68013 -0.00047 0.04424 -0.02040 0.02397 -1.65616 D32 2.13593 -0.00081 0.05107 -0.02199 0.03051 2.16645 D33 2.30259 -0.00024 0.03984 -0.01275 0.02767 2.33026 D34 3.13624 -0.00012 -0.00302 -0.00176 -0.00415 3.13210 D35 -0.00459 -0.00055 -0.00012 -0.00013 0.00156 -0.00304 D36 1.01648 0.00030 -0.04769 0.01587 -0.03226 0.98422 D37 1.34350 -0.00068 -0.06394 0.01954 -0.04343 1.30007 D38 0.01005 -0.00051 0.00207 -0.00245 0.00004 0.01009 D39 -3.13078 -0.00094 0.00498 -0.00082 0.00574 -3.12504 D40 -2.10971 -0.00009 -0.04259 0.01519 -0.02807 -2.13778 D41 -1.78269 -0.00107 -0.05884 0.01885 -0.03924 -1.82193 D42 2.34860 0.00021 -0.00096 0.00168 0.00009 2.34869 D43 -0.79224 -0.00023 0.00194 0.00331 0.00579 -0.78644 D44 0.22884 0.00062 -0.04563 0.01932 -0.02802 0.20082 D45 0.55586 -0.00036 -0.06188 0.02298 -0.03919 0.51667 D46 1.80027 0.00076 0.00252 0.00248 0.00242 1.80269 D47 -1.34057 0.00033 0.00542 0.00411 0.00812 -1.33245 D48 -0.31949 0.00118 -0.04215 0.02012 -0.02569 -0.34519 D49 0.00752 0.00019 -0.05840 0.02378 -0.03686 -0.02934 D50 -2.72877 -0.00019 0.04363 -0.02094 0.02278 -2.70599 D51 -1.67506 -0.00044 0.04186 -0.01956 0.02244 -1.65262 D52 -1.94587 -0.00030 0.11157 -0.04736 0.06428 -1.88159 D53 2.00319 -0.00085 0.08213 -0.03529 0.04752 2.05071 D54 1.08590 -0.00053 0.05095 -0.02299 0.02927 1.11517 D55 2.13961 -0.00078 0.04918 -0.02162 0.02892 2.16853 D56 1.86880 -0.00064 0.11889 -0.04941 0.07076 1.93957 D57 -0.46532 -0.00118 0.08946 -0.03734 0.05400 -0.41132 D58 1.99325 -0.00045 -0.04514 0.01409 -0.03035 1.96290 D59 3.04696 -0.00070 -0.04691 0.01546 -0.03069 3.01627 D60 2.77615 -0.00056 0.02279 -0.01233 0.01115 2.78730 D61 0.44202 -0.00110 -0.00664 -0.00027 -0.00561 0.43642 D62 2.39030 -0.00084 -0.05190 0.01489 -0.03583 2.35447 D63 -2.83917 -0.00109 -0.05367 0.01627 -0.03618 -2.87535 D64 -3.10998 -0.00095 0.01603 -0.01153 0.00566 -3.10431 D65 0.83908 -0.00149 -0.01340 0.00054 -0.01109 0.82799 D66 0.56981 0.00020 -0.02684 0.00779 -0.01956 0.55025 D67 -2.62435 -0.00148 -0.00875 0.00090 -0.00542 -2.62978 D68 -1.71709 -0.00004 -0.02876 0.01016 -0.01836 -1.73545 D69 -0.28917 -0.00071 0.05207 -0.02034 0.03090 -0.25826 D70 -2.05316 -0.00064 0.03290 -0.01533 0.01843 -2.03473 D71 1.66701 -0.00165 0.00932 -0.01193 0.00009 1.66710 D72 2.57428 -0.00021 -0.01069 -0.00267 -0.01285 2.56143 D73 -2.28099 -0.00087 0.07015 -0.03317 0.03641 -2.24457 D74 2.23820 -0.00081 0.05097 -0.02815 0.02394 2.26214 D75 -2.98830 -0.00174 -0.03218 0.00837 -0.02100 -3.00930 D76 -2.08103 -0.00030 -0.05219 0.01763 -0.03394 -2.11497 D77 -0.65311 -0.00097 0.02865 -0.01287 0.01532 -0.63779 D78 -2.41711 -0.00090 0.00948 -0.00785 0.00285 -2.41426 D79 2.70106 -0.00153 -0.03010 0.00769 -0.01957 2.68149 D80 -2.67486 -0.00009 -0.05011 0.01695 -0.03251 -2.70737 D81 -1.24694 -0.00076 0.03072 -0.01355 0.01676 -1.23018 D82 -3.01094 -0.00069 0.01155 -0.00853 0.00428 -3.00665 D83 -0.65307 -0.00088 0.02829 -0.01272 0.01514 -0.63793 D84 -1.24575 -0.00066 0.02987 -0.01324 0.01624 -1.22951 D85 -0.28863 -0.00069 0.05151 -0.02031 0.03037 -0.25826 D86 -2.27988 -0.00093 0.06979 -0.03353 0.03571 -2.24417 D87 -2.41764 -0.00086 0.00940 -0.00762 0.00303 -2.41461 D88 -3.01032 -0.00063 0.01098 -0.00813 0.00413 -3.00619 D89 -2.05320 -0.00066 0.03262 -0.01520 0.01827 -2.03494 D90 2.23873 -0.00090 0.05090 -0.02843 0.02360 2.26233 D91 -2.98859 -0.00173 -0.03216 0.00829 -0.02101 -3.00960 D92 2.70191 -0.00150 -0.03059 0.00778 -0.01990 2.68201 D93 -2.62416 -0.00153 -0.00895 0.00071 -0.00577 -2.62993 D94 1.66777 -0.00177 0.00933 -0.01251 -0.00043 1.66734 D95 -2.08214 -0.00023 -0.05206 0.01805 -0.03322 -2.11536 D96 -2.67482 -0.00001 -0.05048 0.01754 -0.03211 -2.70693 D97 -1.71771 -0.00003 -0.02884 0.01046 -0.01798 -1.73568 D98 2.57423 -0.00027 -0.01056 -0.00276 -0.01264 2.56158 D99 1.91787 0.00083 -0.06850 0.02802 -0.04320 1.87467 D100 1.13833 -0.00042 0.07899 -0.02806 0.05191 1.19024 D101 -0.55588 -0.00013 -0.05893 0.01993 -0.03958 -0.59547 D102 -0.29844 -0.00057 -0.06811 0.02109 -0.04652 -0.34496 D103 0.92939 -0.00040 0.03651 -0.01770 0.01824 0.94762 D104 -2.19341 -0.00084 0.03997 -0.01799 0.02117 -2.17224 D105 0.11934 -0.00011 -0.01872 0.00623 -0.01101 0.10833 D106 0.37678 -0.00055 -0.02790 0.00739 -0.01795 0.35884 D107 1.60461 -0.00038 0.07671 -0.03140 0.04681 1.65142 D108 -1.51819 -0.00082 0.08018 -0.03170 0.04974 -1.46845 D109 1.69966 -0.00006 -0.03713 0.01510 -0.02174 1.67793 D110 1.95711 -0.00049 -0.04631 0.01627 -0.02868 1.92843 D111 -3.09825 -0.00033 0.05830 -0.02252 0.03608 -3.06217 D112 0.06214 -0.00077 0.06177 -0.02282 0.03901 0.10115 D113 -2.53362 0.00017 -0.03441 0.01421 -0.01971 -2.55333 D114 -2.27618 -0.00027 -0.04359 0.01537 -0.02665 -2.30283 D115 -1.04835 -0.00010 0.06103 -0.02342 0.03811 -1.01024 D116 2.11204 -0.00054 0.06449 -0.02371 0.04104 2.15308 D117 0.22965 0.00061 -0.04625 0.01943 -0.02862 0.20103 D118 0.55685 -0.00032 -0.06268 0.02324 -0.03984 0.51701 D119 2.34934 0.00022 -0.00106 0.00161 -0.00017 2.34917 D120 -0.79098 -0.00026 0.00159 0.00287 0.00472 -0.78626 D121 -0.31829 0.00121 -0.04285 0.02017 -0.02648 -0.34478 D122 0.00891 0.00028 -0.05928 0.02398 -0.03771 -0.02880 D123 1.80140 0.00082 0.00234 0.00235 0.00196 1.80336 D124 -1.33892 0.00033 0.00499 0.00361 0.00685 -1.33207 D125 1.01607 0.00030 -0.04786 0.01602 -0.03219 0.98387 D126 1.34327 -0.00063 -0.06428 0.01983 -0.04342 1.29985 D127 3.13576 -0.00009 -0.00267 -0.00179 -0.00375 3.13201 D128 -0.00456 -0.00058 -0.00001 -0.00054 0.00114 -0.00342 D129 -2.10559 -0.00017 -0.04433 0.01564 -0.02935 -2.13494 D130 -1.77839 -0.00111 -0.06076 0.01945 -0.04057 -1.81896 D131 0.01410 -0.00057 0.00086 -0.00218 -0.00090 0.01320 D132 -3.12622 -0.00105 0.00351 -0.00092 0.00398 -3.12223 Item Value Threshold Converged? Maximum Force 0.008270 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.130750 0.001800 NO RMS Displacement 0.022979 0.001200 NO Predicted change in Energy=-3.559259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724695 1.081592 0.280599 2 1 0 0.699159 1.025631 1.364197 3 1 0 1.209350 2.016944 0.013662 4 6 0 1.532692 -0.057789 -0.287365 5 1 0 1.669955 -0.018351 -1.355216 6 6 0 2.039629 -1.059800 0.396990 7 1 0 2.598942 -1.842196 -0.079052 8 1 0 1.911172 -1.142120 1.461305 9 6 0 -0.724963 1.080508 -0.279720 10 1 0 -0.696194 1.024218 -1.363262 11 1 0 -1.211701 2.015647 -0.015714 12 6 0 -1.532906 -0.058614 0.287389 13 1 0 -1.667032 -0.020144 1.355690 14 6 0 -2.040196 -1.060427 -0.397165 15 1 0 -2.599630 -1.843011 0.078509 16 1 0 -1.912235 -1.142468 -1.461655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085343 0.000000 3 H 1.086752 1.751268 0.000000 4 C 1.507856 2.143882 2.121246 0.000000 5 H 2.186156 3.070431 2.495679 1.077359 0.000000 6 C 2.515583 2.661084 3.209775 1.315048 2.071593 7 H 3.491517 3.730492 4.102746 2.089113 2.412058 8 H 2.783288 2.485467 3.545125 2.092096 3.042011 9 C 1.554177 2.175683 2.168999 2.528396 2.846017 10 H 2.173590 3.063665 2.551965 2.701153 2.585667 11 H 2.170228 2.556496 2.421230 3.450308 3.772977 12 C 2.529205 2.705036 3.450049 3.119012 3.599735 13 H 2.844293 2.587002 3.771517 3.597121 4.299359 14 C 3.562616 3.867570 4.494279 3.712528 3.971020 15 H 4.432299 4.556765 5.423264 4.516299 4.859454 16 H 3.864621 4.416500 4.680037 3.797763 3.755935 6 7 8 9 10 6 C 0.000000 7 H 1.073123 0.000000 8 H 1.075195 1.826427 0.000000 9 C 3.561155 4.430668 3.862700 0.000000 10 H 3.863463 4.552302 4.412432 1.085384 0.000000 11 H 4.494423 5.422911 4.680322 1.086783 1.750589 12 C 3.711791 4.515265 3.796543 1.507310 2.144122 13 H 3.967282 4.855604 3.751470 2.184832 3.070165 14 C 4.156399 4.715290 4.367367 2.515399 2.661847 15 H 4.715673 5.200959 4.769770 3.491370 3.731323 16 H 4.367908 4.769898 4.812706 2.783561 2.486557 11 12 13 14 15 11 H 0.000000 12 C 2.120755 0.000000 13 H 2.496501 1.077374 0.000000 14 C 3.208448 1.315137 2.072182 0.000000 15 H 4.101763 2.089402 2.413249 1.073158 0.000000 16 H 3.543330 2.092316 3.042560 1.075288 1.826301 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 0.748479 1.089383 0.210946 2 1 0 0.825014 1.033518 1.292144 3 1 0 1.206291 2.024487 -0.100532 4 6 0 1.498912 -0.050421 -0.430402 5 1 0 1.535084 -0.011130 -1.506437 6 6 0 2.067547 -1.052616 0.203326 7 1 0 2.579215 -1.835312 -0.323147 8 1 0 2.039790 -1.134793 1.275017 9 6 0 -0.747479 1.088935 -0.210451 10 1 0 -0.820841 1.032548 -1.291884 11 1 0 -1.206780 2.024323 0.098078 12 6 0 -1.498986 -0.049763 0.430318 13 1 0 -1.531956 -0.011148 1.506495 14 6 0 -2.068911 -1.051392 -0.203333 15 1 0 -2.581453 -1.833676 0.322975 16 1 0 -2.041739 -1.133576 -1.275132 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4444115 2.3095959 1.8327370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3388302532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691286945 A.U. after 11 cycles Convg = 0.3042D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001148143 -0.000164441 0.000339365 2 1 -0.000299803 -0.000245584 -0.000486499 3 1 -0.001388640 0.000644732 -0.000017105 4 6 -0.001078892 -0.000387613 -0.001750256 5 1 0.000786633 -0.000419765 0.000100928 6 6 -0.000421119 0.000742627 0.001396544 7 1 0.000038794 -0.000218544 0.000181554 8 1 0.000417756 0.000062520 -0.000483968 9 6 -0.001054744 0.000119189 -0.000687320 10 1 0.000085885 -0.000347947 0.000469052 11 1 0.001516789 0.000672011 0.000173269 12 6 0.001336912 -0.000749940 0.001875025 13 1 -0.001032140 -0.000464857 -0.000127841 14 6 0.000370661 0.000823139 -0.001386150 15 1 0.000018141 -0.000198478 -0.000141904 16 1 -0.000444376 0.000132950 0.000545307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875025 RMS 0.000760349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000601482 RMS 0.000153544 Search for a local minimum. Step number 27 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 26 25 27 DE= -3.33D-04 DEPred=-3.56D-04 R= 9.35D-01 SS= 1.41D+00 RLast= 1.16D+00 DXNew= 2.5227D+00 3.4768D+00 Trust test= 9.35D-01 RLast= 1.16D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00075 0.00373 0.01181 0.01537 Eigenvalues --- 0.01699 0.01991 0.02271 0.02802 0.02964 Eigenvalues --- 0.03038 0.03307 0.03903 0.04234 0.04401 Eigenvalues --- 0.04631 0.04983 0.05267 0.05497 0.06449 Eigenvalues --- 0.07309 0.07671 0.07785 0.08151 0.08465 Eigenvalues --- 0.09269 0.10295 0.10759 0.18846 0.20927 Eigenvalues --- 0.22886 0.23214 0.25623 0.27530 0.28110 Eigenvalues --- 0.29188 0.29418 0.30532 0.30790 0.36484 Eigenvalues --- 0.36549 0.53054 RFO step: Lambda=-3.54832011D-04 EMin= 1.24500104D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07193814 RMS(Int)= 0.07482660 Iteration 2 RMS(Cart)= 0.02497966 RMS(Int)= 0.03231969 Iteration 3 RMS(Cart)= 0.01481657 RMS(Int)= 0.01073118 Iteration 4 RMS(Cart)= 0.00116345 RMS(Int)= 0.01052087 Iteration 5 RMS(Cart)= 0.00000938 RMS(Int)= 0.01052086 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.01052086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 -0.00016 -0.00005 0.00063 0.01097 2.06197 R2 2.05366 0.00008 0.00110 0.00039 0.00594 2.05961 R3 2.84944 0.00004 0.00411 -0.00707 -0.02684 2.82259 R4 2.93697 0.00015 -0.01436 0.00747 -0.00477 2.93220 R5 4.10749 0.00001 -0.00283 -0.00265 0.00933 4.11682 R6 4.10114 -0.00036 -0.03552 -0.00142 -0.03751 4.06362 R7 4.77951 0.00017 0.01821 0.00027 -0.00357 4.77594 R8 4.11145 -0.00004 0.00080 -0.00408 0.01247 4.12392 R9 5.11178 -0.00007 0.12567 0.01102 0.13419 5.24596 R10 4.09881 -0.00034 -0.03751 -0.00090 -0.03912 4.05969 R11 2.03591 -0.00002 -0.00040 0.00055 0.00015 2.03606 R12 2.48508 0.00004 -0.00864 0.00883 0.03189 2.51697 R13 4.77798 0.00012 0.01678 0.00110 -0.00353 4.77444 R14 5.10444 -0.00006 0.11877 0.01384 0.13016 5.23460 R15 7.01566 -0.00011 0.17642 -0.02117 0.15846 7.17412 R16 7.17673 0.00000 0.42414 -0.00317 0.44546 7.62219 R17 2.02791 0.00015 0.00295 -0.00220 -0.01036 2.01755 R18 2.03182 -0.00052 -0.00544 0.00372 0.02196 2.05378 R19 7.01427 -0.00010 0.17293 -0.02189 0.15605 7.17032 R20 7.85446 -0.00006 0.58538 0.01853 0.60134 8.45579 R21 8.91133 -0.00007 0.51597 0.00995 0.52436 9.43569 R22 8.25415 0.00009 0.91590 0.05478 0.94845 9.20260 R23 8.91061 -0.00004 0.51711 0.01036 0.52654 9.43714 R24 7.17443 0.00002 0.41796 -0.00502 0.43697 7.61140 R25 8.25313 0.00008 0.91163 0.05371 0.94241 9.19554 R26 2.05108 -0.00021 0.00019 0.00057 0.01019 2.06127 R27 2.05372 0.00006 0.00110 0.00032 0.00570 2.05943 R28 2.84840 0.00018 0.00385 -0.00665 -0.02758 2.82082 R29 2.03594 -0.00001 -0.00052 0.00065 0.00013 2.03607 R30 2.48525 -0.00005 -0.00954 0.00901 0.03141 2.51666 R31 2.02798 0.00013 0.00298 -0.00230 -0.01020 2.01778 R32 2.03200 -0.00055 -0.00592 0.00394 0.02356 2.05556 A1 1.87560 0.00014 -0.00164 0.00197 0.00065 1.87625 A2 1.92806 -0.00010 -0.00317 0.00191 -0.00794 1.92011 A3 2.40139 -0.00012 0.02000 -0.00442 0.01045 2.41184 A4 1.70875 0.00005 -0.04271 -0.01667 -0.05281 1.65594 A5 1.89533 0.00041 -0.00291 0.00952 0.01442 1.90975 A6 1.69964 -0.00014 -0.06468 -0.01419 -0.07802 1.62161 A7 1.56474 -0.00060 0.01129 -0.00102 0.00807 1.57281 A8 2.47632 -0.00037 -0.00433 -0.00302 -0.02293 2.45338 A9 2.42175 0.00009 0.03779 0.00492 0.03671 2.45846 A10 1.70992 -0.00008 -0.03273 -0.01471 -0.04716 1.66276 A11 0.82960 0.00007 0.00362 0.00142 0.00641 0.83601 A12 0.93555 -0.00010 -0.00245 -0.00076 -0.00715 0.92840 A13 0.92474 0.00021 0.00032 0.00206 0.00362 0.92836 A14 1.99759 0.00019 0.00132 0.00595 -0.00652 1.99107 A15 2.19729 -0.00009 0.00175 -0.00565 -0.00117 2.19612 A16 1.26559 0.00006 -0.00874 0.01084 0.00030 1.26589 A17 1.41639 -0.00001 -0.06104 0.00422 -0.06195 1.35445 A18 2.08816 -0.00010 -0.00290 -0.00009 0.00784 2.09600 A19 1.67125 0.00019 -0.06594 0.00549 -0.07079 1.60046 A20 1.26156 0.00024 -0.07251 0.00492 -0.06336 1.19820 A21 1.67417 0.00008 -0.19507 -0.01698 -0.21011 1.46405 A22 1.38935 0.00015 -0.19157 -0.01903 -0.19238 1.19697 A23 2.32633 -0.00004 0.09488 0.00196 0.09720 2.42353 A24 2.55097 -0.00007 0.16423 0.01632 0.17307 2.72404 A25 0.74120 0.00002 -0.02731 0.00215 -0.02476 0.71644 A26 0.82243 -0.00003 -0.06648 -0.00097 -0.06942 0.75301 A27 0.79858 -0.00009 -0.02864 0.00040 -0.02681 0.77178 A28 0.71170 -0.00008 -0.06405 -0.00283 -0.06573 0.64598 A29 2.12421 -0.00007 -0.00004 0.00149 0.00367 2.12788 A30 2.12636 0.00013 0.00143 -0.00064 -0.00703 2.11933 A31 0.93736 0.00004 -0.09174 -0.00610 -0.11250 0.82486 A32 1.27883 0.00001 -0.15962 -0.01471 -0.17829 1.10054 A33 2.03260 -0.00006 -0.00140 -0.00084 0.00338 2.03598 A34 2.32568 -0.00004 -0.06527 -0.00338 -0.06971 2.25597 A35 1.94089 -0.00006 -0.04435 -0.00871 -0.04970 1.89119 A36 1.84315 0.00003 0.01525 0.00306 0.02451 1.86766 A37 1.50735 0.00015 0.20499 0.02300 0.22426 1.73162 A38 1.88775 0.00009 0.16014 0.01806 0.15431 2.04206 A39 0.44157 0.00000 -0.04328 -0.00070 -0.04232 0.39925 A40 0.49857 -0.00006 -0.06692 -0.00273 -0.07162 0.42696 A41 0.39766 -0.00005 -0.02490 -0.00049 -0.02461 0.37305 A42 0.82976 0.00007 0.00362 0.00139 0.00659 0.83635 A43 0.93534 -0.00007 -0.00272 -0.00064 -0.00716 0.92818 A44 2.39742 -0.00003 0.01615 -0.00294 0.00800 2.40542 A45 1.70249 -0.00019 -0.06221 -0.01511 -0.07622 1.62627 A46 0.92538 0.00018 0.00059 0.00177 0.00377 0.92916 A47 1.70498 0.00014 -0.04615 -0.01523 -0.05514 1.64985 A48 1.56585 -0.00060 0.01226 -0.00126 0.00891 1.57477 A49 2.42402 0.00005 0.03956 0.00400 0.03755 2.46157 A50 2.47840 -0.00042 -0.00265 -0.00361 -0.02128 2.45712 A51 1.71078 -0.00010 -0.03213 -0.01515 -0.04702 1.66375 A52 1.87445 0.00019 -0.00238 0.00244 0.00014 1.87459 A53 1.92902 -0.00020 -0.00257 0.00132 -0.00776 1.92126 A54 1.89528 0.00045 -0.00246 0.00964 0.01494 1.91021 A55 0.74151 0.00001 -0.02660 0.00222 -0.02401 0.71751 A56 0.82269 -0.00002 -0.06499 -0.00079 -0.06868 0.75401 A57 1.66864 0.00025 -0.06868 0.00617 -0.07284 1.59581 A58 2.32722 -0.00005 0.09674 0.00201 0.09825 2.42547 A59 0.79843 -0.00006 -0.02832 0.00077 -0.02624 0.77219 A60 0.71172 -0.00005 -0.06268 -0.00243 -0.06506 0.64665 A61 1.25948 0.00029 -0.07489 0.00536 -0.06489 1.19460 A62 2.55138 -0.00003 0.16623 0.01695 0.17472 2.72610 A63 1.26510 0.00006 -0.00867 0.01127 0.00088 1.26598 A64 1.67114 0.00010 -0.19968 -0.01649 -0.21420 1.45694 A65 1.41594 0.00001 -0.06016 0.00474 -0.06130 1.35464 A66 1.38627 0.00016 -0.19638 -0.01858 -0.19659 1.18969 A67 1.99634 0.00024 0.00087 0.00655 -0.00691 1.98943 A68 2.19765 -0.00009 0.00205 -0.00602 -0.00163 2.19602 A69 2.08899 -0.00014 -0.00278 -0.00027 0.00873 2.09773 A70 0.44161 0.00001 -0.04321 -0.00068 -0.04227 0.39934 A71 0.49860 -0.00004 -0.06627 -0.00275 -0.07139 0.42721 A72 0.93683 0.00003 -0.09319 -0.00636 -0.11359 0.82324 A73 2.32612 -0.00004 -0.06579 -0.00361 -0.07083 2.25529 A74 0.39772 -0.00004 -0.02500 -0.00050 -0.02451 0.37321 A75 1.27832 0.00000 -0.16119 -0.01500 -0.17960 1.09872 A76 1.94129 -0.00007 -0.04504 -0.00891 -0.05096 1.89032 A77 1.50781 0.00017 0.20754 0.02354 0.22702 1.73483 A78 1.84355 0.00000 0.01407 0.00283 0.02332 1.86687 A79 1.88827 0.00010 0.16258 0.01860 0.15738 2.04565 A80 2.12452 -0.00008 0.00047 0.00124 0.00325 2.12777 A81 2.12646 0.00012 0.00047 -0.00025 -0.00449 2.12197 A82 2.03218 -0.00004 -0.00094 -0.00099 0.00126 2.03344 D1 -3.05607 -0.00005 -0.13162 -0.00600 -0.14121 3.08591 D2 0.10422 -0.00018 -0.14126 -0.01927 -0.16013 -0.05590 D3 1.68074 -0.00010 0.09470 0.01039 0.10049 1.78123 D4 1.93116 -0.00015 0.11449 0.01518 0.11653 2.04770 D5 -1.00327 0.00032 -0.13719 0.00318 -0.13643 -1.13970 D6 2.15702 0.00018 -0.14683 -0.01009 -0.15535 2.00167 D7 -2.54965 0.00026 0.08914 0.01957 0.10526 -2.44438 D8 -2.29923 0.00021 0.10892 0.02435 0.12131 -2.17791 D9 0.95086 -0.00008 -0.09170 0.01846 -0.06797 0.88288 D10 -2.17204 -0.00021 -0.10134 0.00518 -0.08689 -2.25893 D11 -0.59552 -0.00013 0.13462 0.03484 0.17372 -0.42180 D12 -0.34510 -0.00019 0.15440 0.03963 0.18977 -0.15533 D13 1.65463 0.00010 -0.18002 -0.00670 -0.19804 1.45659 D14 -1.46827 -0.00004 -0.18966 -0.01997 -0.21696 -1.68522 D15 0.10825 0.00004 0.04631 0.00969 0.04365 0.15191 D16 0.35867 -0.00001 0.06609 0.01447 0.05970 0.41838 D17 2.78273 0.00024 -0.06480 -0.00714 -0.07571 2.70703 D18 -3.10888 0.00015 -0.05158 -0.00485 -0.06351 3.11080 D19 -1.88779 0.00011 -0.28510 -0.03816 -0.32048 -2.20826 D20 1.93482 0.00004 -0.29686 -0.05031 -0.34975 1.58507 D21 0.43643 0.00004 0.01285 0.00485 0.00808 0.44452 D22 0.82800 -0.00005 0.02607 0.00714 0.02028 0.84829 D23 2.04909 -0.00008 -0.20745 -0.02618 -0.23669 1.81241 D24 -0.41149 -0.00016 -0.21921 -0.03833 -0.26596 -0.67745 D25 1.96103 0.00003 0.10163 0.02676 0.11947 2.08051 D26 2.35261 -0.00006 0.11485 0.02905 0.13167 2.48427 D27 -2.70949 -0.00009 -0.11866 -0.00427 -0.12530 -2.83479 D28 1.11312 -0.00017 -0.13043 -0.01642 -0.15458 0.95854 D29 3.01436 0.00008 0.10737 0.02811 0.12957 -3.13925 D30 -2.87725 -0.00002 0.12059 0.03040 0.14177 -2.73548 D31 -1.65616 -0.00005 -0.11292 -0.00292 -0.11520 -1.77136 D32 2.16645 -0.00013 -0.12469 -0.01506 -0.14447 2.02197 D33 2.33026 0.00005 -0.08952 -0.02512 -0.11307 2.21720 D34 3.13210 0.00004 0.00269 0.01114 0.00704 3.13913 D35 -0.00304 -0.00003 0.00353 0.01103 0.00107 -0.00197 D36 0.98422 0.00005 0.10888 0.01772 0.12906 1.11328 D37 1.30007 0.00010 0.14563 0.02990 0.16849 1.46856 D38 0.01009 -0.00010 -0.00746 -0.00281 -0.01278 -0.00269 D39 -3.12504 -0.00017 -0.00661 -0.00293 -0.01875 3.13939 D40 -2.13778 -0.00009 0.09873 0.00376 0.10924 -2.02854 D41 -1.82193 -0.00005 0.13548 0.01595 0.14867 -1.67327 D42 2.34869 0.00007 0.00368 0.01236 0.01661 2.36530 D43 -0.78644 0.00000 0.00453 0.01224 0.01063 -0.77581 D44 0.20082 0.00008 0.10987 0.01893 0.13862 0.33944 D45 0.51667 0.00012 0.14662 0.03112 0.17805 0.69472 D46 1.80269 0.00016 -0.00431 0.02197 0.03746 1.84015 D47 -1.33245 0.00008 -0.00346 0.02186 0.03149 -1.30096 D48 -0.34519 0.00016 0.10188 0.02855 0.15948 -0.18571 D49 -0.02934 0.00021 0.13863 0.04074 0.19891 0.16957 D50 -2.70599 -0.00009 -0.11307 -0.00476 -0.12048 -2.82647 D51 -1.65262 -0.00004 -0.10733 -0.00338 -0.11022 -1.76284 D52 -1.88159 0.00011 -0.27712 -0.03959 -0.31445 -2.19604 D53 2.05071 -0.00007 -0.20361 -0.02599 -0.23291 1.81781 D54 1.11517 -0.00016 -0.12673 -0.01610 -0.15051 0.96466 D55 2.16853 -0.00011 -0.12099 -0.01472 -0.14025 2.02828 D56 1.93957 0.00004 -0.29078 -0.05093 -0.34448 1.59509 D57 -0.41132 -0.00014 -0.21728 -0.03733 -0.26293 -0.67425 D58 1.96290 0.00000 0.10346 0.02628 0.12068 2.08359 D59 3.01627 0.00005 0.10920 0.02766 0.13094 -3.13598 D60 2.78730 0.00020 -0.06058 -0.00855 -0.07329 2.71401 D61 0.43642 0.00002 0.01292 0.00504 0.00826 0.44467 D62 2.35447 -0.00009 0.11707 0.02861 0.13298 2.48746 D63 -2.87535 -0.00004 0.12282 0.02999 0.14324 -2.73210 D64 -3.10431 0.00011 -0.04697 -0.00622 -0.06099 3.11789 D65 0.82799 -0.00007 0.02653 0.00738 0.02056 0.84855 D66 0.55025 -0.00009 0.05846 0.01903 0.07646 0.62671 D67 -2.62978 0.00005 0.02097 0.00918 0.01257 -2.61721 D68 -1.73545 -0.00001 0.06786 0.01182 0.07632 -1.65913 D69 -0.25826 -0.00012 -0.12754 -0.02439 -0.14230 -0.40056 D70 -2.03473 -0.00005 -0.08278 -0.02309 -0.11135 -2.14608 D71 1.66710 -0.00013 -0.03372 -0.00186 -0.05432 1.61278 D72 2.56143 -0.00019 0.01317 0.00078 0.00943 2.57086 D73 -2.24457 -0.00029 -0.18223 -0.03542 -0.20919 -2.45376 D74 2.26214 -0.00022 -0.13747 -0.03412 -0.17824 2.08390 D75 -3.00930 0.00007 0.07499 0.02492 0.07897 -2.93034 D76 -2.11497 0.00001 0.12188 0.02756 0.14272 -1.97226 D77 -0.63779 -0.00009 -0.07352 -0.00864 -0.07590 -0.71369 D78 -2.41426 -0.00002 -0.02876 -0.00734 -0.04495 -2.45921 D79 2.68149 0.00009 0.07030 0.02675 0.07431 2.75579 D80 -2.70737 0.00003 0.11719 0.02940 0.13805 -2.56932 D81 -1.23018 -0.00007 -0.07821 -0.00681 -0.08056 -1.31074 D82 -3.00665 0.00000 -0.03344 -0.00551 -0.04962 -3.05627 D83 -0.63793 -0.00005 -0.07259 -0.00808 -0.07468 -0.71262 D84 -1.22951 -0.00004 -0.07613 -0.00638 -0.07854 -1.30804 D85 -0.25826 -0.00010 -0.12654 -0.02381 -0.14096 -0.39922 D86 -2.24417 -0.00032 -0.18234 -0.03532 -0.20938 -2.45355 D87 -2.41461 0.00000 -0.02813 -0.00723 -0.04422 -2.45883 D88 -3.00619 0.00001 -0.03167 -0.00553 -0.04807 -3.05426 D89 -2.03494 -0.00005 -0.08208 -0.02296 -0.11050 -2.14544 D90 2.26233 -0.00027 -0.13788 -0.03446 -0.17892 2.08341 D91 -3.00960 0.00009 0.07495 0.02523 0.07889 -2.93071 D92 2.68201 0.00010 0.07141 0.02693 0.07504 2.75705 D93 -2.62993 0.00004 0.02099 0.00950 0.01261 -2.61731 D94 1.66734 -0.00018 -0.03480 -0.00200 -0.05580 1.61154 D95 -2.11536 0.00006 0.12288 0.02789 0.14272 -1.97264 D96 -2.70693 0.00007 0.11934 0.02959 0.13887 -2.56807 D97 -1.73568 0.00001 0.06893 0.01216 0.07644 -1.65924 D98 2.56158 -0.00021 0.01313 0.00066 0.00802 2.56961 D99 1.87467 0.00020 0.16268 0.03138 0.20933 2.08400 D100 1.19024 -0.00018 -0.18341 -0.03346 -0.22053 0.96971 D101 -0.59547 -0.00008 0.13510 0.03493 0.17490 -0.42057 D102 -0.34496 -0.00014 0.15461 0.03966 0.19107 -0.15389 D103 0.94762 -0.00002 -0.09627 0.01909 -0.07115 0.87647 D104 -2.17224 -0.00019 -0.10302 0.00448 -0.08794 -2.26019 D105 0.10833 0.00004 0.04606 0.00945 0.04340 0.15173 D106 0.35884 -0.00001 0.06557 0.01418 0.05957 0.41841 D107 1.65142 0.00011 -0.18531 -0.00639 -0.20265 1.44878 D108 -1.46845 -0.00007 -0.19206 -0.02100 -0.21944 -1.68789 D109 1.67793 -0.00008 0.09154 0.01106 0.09810 1.77603 D110 1.92843 -0.00013 0.11106 0.01580 0.11427 2.04270 D111 -3.06217 -0.00001 -0.13983 -0.00477 -0.14795 3.07307 D112 0.10115 -0.00019 -0.14658 -0.01938 -0.16474 -0.06359 D113 -2.55333 0.00030 0.08569 0.02054 0.10269 -2.45064 D114 -2.30283 0.00025 0.10521 0.02528 0.11886 -2.18396 D115 -1.01024 0.00037 -0.14568 0.00471 -0.14336 -1.15360 D116 2.15308 0.00019 -0.15243 -0.00990 -0.16015 1.99293 D117 0.20103 0.00008 0.11096 0.01938 0.14042 0.34145 D118 0.51701 0.00014 0.14824 0.03170 0.18055 0.69756 D119 2.34917 0.00007 0.00353 0.01256 0.01687 2.36604 D120 -0.78626 -0.00001 0.00365 0.01254 0.01183 -0.77444 D121 -0.34478 0.00018 0.10286 0.02890 0.16194 -0.18284 D122 -0.02880 0.00024 0.14014 0.04122 0.20207 0.17327 D123 1.80336 0.00017 -0.00457 0.02208 0.03839 1.84175 D124 -1.33207 0.00008 -0.00445 0.02205 0.03334 -1.29873 D125 0.98387 0.00006 0.10963 0.01837 0.12992 1.11380 D126 1.29985 0.00012 0.14692 0.03069 0.17006 1.46991 D127 3.13201 0.00005 0.00220 0.01155 0.00637 3.13839 D128 -0.00342 -0.00004 0.00233 0.01153 0.00133 -0.00209 D129 -2.13494 -0.00013 0.10251 0.00298 0.11236 -2.02258 D130 -1.81896 -0.00007 0.13979 0.01530 0.15249 -1.66647 D131 0.01320 -0.00014 -0.00493 -0.00384 -0.01119 0.00201 D132 -3.12223 -0.00022 -0.00480 -0.00386 -0.01624 -3.13847 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.577067 0.001800 NO RMS Displacement 0.100292 0.001200 NO Predicted change in Energy=-2.031450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731816 1.048685 0.257669 2 1 0 0.746398 1.065306 1.348592 3 1 0 1.201174 1.968682 -0.090445 4 6 0 1.505891 -0.125202 -0.246110 5 1 0 1.488858 -0.235907 -1.317711 6 6 0 2.178940 -0.995566 0.504552 7 1 0 2.710992 -1.816593 0.077124 8 1 0 2.212364 -0.903424 1.586938 9 6 0 -0.732246 1.046962 -0.256289 10 1 0 -0.741653 1.062165 -1.346918 11 1 0 -1.205081 1.967002 0.086667 12 6 0 -1.505572 -0.126608 0.246595 13 1 0 -1.481396 -0.240661 1.317710 14 6 0 -2.180457 -0.995078 -0.504320 15 1 0 -2.711688 -1.817012 -0.077317 16 1 0 -2.217605 -0.903132 -1.587544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091146 0.000000 3 H 1.089897 1.758902 0.000000 4 C 1.493652 2.130073 2.121659 0.000000 5 H 2.169127 3.058361 2.539519 1.077439 0.000000 6 C 2.516760 2.647975 3.177548 1.331923 2.091395 7 H 3.487055 3.712358 4.078718 2.101797 2.436749 8 H 2.787419 2.466123 3.476364 2.113006 3.066924 9 C 1.551655 2.182285 2.148298 2.526526 2.775909 10 H 2.178529 3.078973 2.484970 2.770031 2.580895 11 H 2.150376 2.492746 2.412765 3.440557 3.752652 12 C 2.527319 2.776044 3.439522 3.051503 3.380179 13 H 2.772076 2.582551 3.749704 3.373833 3.970878 14 C 3.638534 4.030502 4.515595 3.796383 3.834295 15 H 4.492456 4.722217 5.444460 4.547383 4.656507 16 H 3.989171 4.613128 4.709212 4.033491 3.775695 6 7 8 9 10 6 C 0.000000 7 H 1.067642 0.000000 8 H 1.086815 1.833588 0.000000 9 C 3.636729 4.490769 3.983995 0.000000 10 H 4.023935 4.715496 4.604048 1.090775 0.000000 11 H 4.516972 5.445302 4.708406 1.089801 1.757459 12 C 3.794371 4.545787 4.027780 1.492713 2.129797 13 H 3.824809 4.647444 3.762393 2.167181 3.056929 14 C 4.474613 4.993921 4.866070 2.515704 2.648089 15 H 4.993154 5.424880 5.277374 3.486054 3.712491 16 H 4.869807 5.281724 5.449951 2.789516 2.469560 11 12 13 14 15 11 H 0.000000 12 C 2.121102 0.000000 13 H 2.542753 1.077441 0.000000 14 C 3.174042 1.331760 2.092278 0.000000 15 H 4.076214 2.101690 2.438156 1.067761 0.000000 16 H 3.473594 2.115194 3.069425 1.087753 1.833052 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 -0.762413 1.064316 -0.146673 2 1 0 -0.938072 1.080643 -1.223463 3 1 0 -1.175535 1.984235 0.266795 4 6 0 -1.453066 -0.109719 0.466221 5 1 0 -1.277800 -0.220133 1.523560 6 6 0 -2.229318 -0.980525 -0.176543 7 1 0 -2.692030 -1.801632 0.324995 8 1 0 -2.422381 -0.888682 -1.242122 9 6 0 0.761531 1.063261 0.145265 10 1 0 0.932015 1.078756 1.222523 11 1 0 1.178120 1.983382 -0.263999 12 6 0 1.452509 -0.110161 -0.466144 13 1 0 1.270341 -0.224506 -1.521900 14 6 0 2.231309 -0.978187 0.176962 15 1 0 2.693926 -1.800041 -0.323693 16 1 0 2.428105 -0.885940 1.242780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8368776 2.1423251 1.7592754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2095901348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690195052 A.U. after 13 cycles Convg = 0.5665D-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 -0.001430178 0.006865499 0.006135289 2 1 -0.001445172 0.000734760 -0.004150780 3 1 0.000149379 -0.001584017 0.001310529 4 6 0.012950842 -0.018004000 0.005971943 5 1 0.001689267 -0.002635734 0.000431123 6 6 -0.012819452 0.018444640 -0.001487690 7 1 0.002040314 -0.002701539 -0.001697982 8 1 -0.000533670 -0.001052219 -0.008755189 9 6 0.001731185 0.007302678 -0.006409418 10 1 0.001084192 0.000621589 0.003837552 11 1 0.000050949 -0.001496491 -0.001011564 12 6 -0.012458852 -0.018308328 -0.005978927 13 1 -0.002132582 -0.002698545 -0.000433176 14 6 0.012381799 0.017928402 0.001017722 15 1 -0.001955975 -0.002665856 0.001779395 16 1 0.000697954 -0.000750838 0.009441173 ------------------------------------------------------------------- Cartesian Forces: Max 0.018444640 RMS 0.007192002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011244372 RMS 0.001656420 Search for a local minimum. Step number 28 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 26 28 27 DE= 1.09D-03 DEPred=-2.03D-04 R=-5.37D+00 Trust test=-5.37D+00 RLast= 2.51D+00 DXMaxT set to 1.26D+00 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00037 0.00084 0.00440 0.01201 0.01544 Eigenvalues --- 0.01663 0.01903 0.02202 0.02647 0.02841 Eigenvalues --- 0.02857 0.03273 0.03798 0.04246 0.04307 Eigenvalues --- 0.04503 0.05001 0.05295 0.05579 0.06377 Eigenvalues --- 0.07199 0.07452 0.07735 0.08191 0.08514 Eigenvalues --- 0.09765 0.09834 0.10673 0.18293 0.21478 Eigenvalues --- 0.22906 0.23525 0.25782 0.26207 0.27036 Eigenvalues --- 0.28118 0.28208 0.29013 0.29772 0.36484 Eigenvalues --- 0.36537 0.46744 RFO step: Lambda=-4.74675385D-04 EMin= 3.68217986D-04 Quartic linear search produced a step of -0.63840. Iteration 1 RMS(Cart)= 0.04605390 RMS(Int)= 0.02719256 Iteration 2 RMS(Cart)= 0.01408778 RMS(Int)= 0.00304246 Iteration 3 RMS(Cart)= 0.00013236 RMS(Int)= 0.00303829 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00303829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06197 -0.00260 -0.00700 -0.00255 -0.01363 2.04833 R2 2.05961 -0.00093 -0.00379 -0.00098 -0.00649 2.05312 R3 2.82259 0.00230 0.01714 0.00434 0.02735 2.84995 R4 2.93220 0.00069 0.00304 0.00162 0.00493 2.93713 R5 4.11682 -0.00178 -0.00596 -0.00258 -0.01330 4.10353 R6 4.06362 -0.00045 0.02395 -0.01311 0.01154 4.07516 R7 4.77594 0.00381 0.00228 0.01239 0.02171 4.79765 R8 4.12392 -0.00197 -0.00796 -0.00326 -0.01623 4.10769 R9 5.24596 0.00225 -0.08567 0.02356 -0.06102 5.18494 R10 4.05969 -0.00045 0.02497 -0.01293 0.01276 4.07245 R11 2.03606 -0.00018 -0.00010 -0.00007 -0.00017 2.03589 R12 2.51697 -0.01124 -0.02036 -0.00584 -0.03309 2.48388 R13 4.77444 0.00372 0.00226 0.01254 0.02169 4.79613 R14 5.23460 0.00230 -0.08310 0.02429 -0.05772 5.17688 R15 7.17412 0.00060 -0.10116 0.02117 -0.08036 7.09376 R16 7.62219 0.00126 -0.28438 0.03931 -0.25155 7.37064 R17 2.01755 0.00269 0.00661 0.00315 0.01284 2.03039 R18 2.05378 -0.00527 -0.01402 -0.00596 -0.02595 2.02783 R19 7.17032 0.00052 -0.09963 0.02074 -0.07966 7.09067 R20 8.45579 -0.00303 -0.38390 0.05397 -0.32944 8.12635 R21 9.43569 -0.00026 -0.33476 0.05413 -0.28039 9.15530 R22 9.20260 -0.00445 -0.60549 0.07631 -0.52435 8.67825 R23 9.43714 -0.00024 -0.33614 0.05457 -0.28148 9.15566 R24 7.61140 0.00133 -0.27897 0.03953 -0.24570 7.36570 R25 9.19554 -0.00428 -0.60164 0.07641 -0.52013 8.67541 R26 2.06127 -0.00252 -0.00650 -0.00226 -0.01257 2.04870 R27 2.05943 -0.00091 -0.00364 -0.00101 -0.00633 2.05309 R28 2.82082 0.00252 0.01761 0.00496 0.02872 2.84954 R29 2.03607 -0.00019 -0.00008 -0.00007 -0.00015 2.03592 R30 2.51666 -0.01119 -0.02005 -0.00594 -0.03282 2.48384 R31 2.01778 0.00266 0.00651 0.00304 0.01259 2.03037 R32 2.05556 -0.00564 -0.01504 -0.00653 -0.02798 2.02757 A1 1.87625 -0.00012 -0.00041 0.00249 0.00181 1.87806 A2 1.92011 0.00005 0.00507 -0.00014 0.00639 1.92651 A3 2.41184 -0.00083 -0.00667 -0.00235 -0.00816 2.40368 A4 1.65594 -0.00045 0.03371 -0.00999 0.02221 1.67815 A5 1.90975 -0.00003 -0.00920 0.00435 -0.00664 1.90311 A6 1.62161 -0.00010 0.04981 -0.01482 0.03534 1.65695 A7 1.57281 -0.00028 -0.00515 -0.00618 -0.01119 1.56162 A8 2.45338 -0.00040 0.01464 -0.01044 0.00800 2.46138 A9 2.45846 0.00065 -0.02343 0.00870 -0.01275 2.44571 A10 1.66276 0.00064 0.03011 -0.00230 0.02807 1.69083 A11 0.83601 -0.00051 -0.00409 0.00189 -0.00298 0.83303 A12 0.92840 -0.00036 0.00457 -0.00112 0.00389 0.93229 A13 0.92836 -0.00014 -0.00231 0.00170 -0.00126 0.92710 A14 1.99107 -0.00017 0.00416 0.00914 0.01677 2.00784 A15 2.19612 0.00060 0.00075 -0.00404 -0.00502 2.19110 A16 1.26589 -0.00214 -0.00019 -0.00351 -0.00327 1.26263 A17 1.35445 -0.00248 0.03955 -0.01035 0.03046 1.38491 A18 2.09600 -0.00042 -0.00500 -0.00510 -0.01178 2.08421 A19 1.60046 -0.00001 0.04519 0.00604 0.05433 1.65478 A20 1.19820 0.00074 0.04045 0.00975 0.04983 1.24804 A21 1.46405 0.00068 0.13414 -0.01217 0.12130 1.58535 A22 1.19697 0.00154 0.12282 -0.00748 0.10988 1.30685 A23 2.42353 0.00090 -0.06206 0.00282 -0.06048 2.36305 A24 2.72404 0.00085 -0.11049 0.01158 -0.09754 2.62650 A25 0.71644 -0.00143 0.01581 -0.00421 0.01139 0.72783 A26 0.75301 -0.00180 0.04432 -0.00846 0.03649 0.78950 A27 0.77178 -0.00083 0.01711 -0.00440 0.01191 0.78368 A28 0.64598 -0.00064 0.04196 -0.00683 0.03471 0.68069 A29 2.12788 -0.00053 -0.00234 0.00069 -0.00273 2.12515 A30 2.11933 0.00143 0.00449 0.00267 0.00990 2.12922 A31 0.82486 0.00045 0.07182 -0.00614 0.07016 0.89503 A32 1.10054 -0.00012 0.11382 -0.01500 0.10039 1.20093 A33 2.03598 -0.00090 -0.00216 -0.00336 -0.00718 2.02880 A34 2.25597 -0.00065 0.04450 -0.00491 0.03998 2.29596 A35 1.89119 0.00070 0.03173 -0.00352 0.02697 1.91817 A36 1.86766 0.00088 -0.01565 0.00712 -0.01011 1.85754 A37 1.73162 0.00036 -0.14317 0.01951 -0.12312 1.60850 A38 2.04206 0.00010 -0.09851 0.00966 -0.08266 1.95940 A39 0.39925 -0.00122 0.02702 -0.00490 0.02186 0.42111 A40 0.42696 -0.00149 0.04572 -0.00787 0.03847 0.46543 A41 0.37305 -0.00031 0.01571 -0.00311 0.01222 0.38527 A42 0.83635 -0.00053 -0.00421 0.00177 -0.00328 0.83307 A43 0.92818 -0.00035 0.00457 -0.00114 0.00383 0.93202 A44 2.40542 -0.00072 -0.00511 -0.00191 -0.00618 2.39923 A45 1.62627 -0.00017 0.04866 -0.01521 0.03375 1.66002 A46 0.92916 -0.00020 -0.00241 0.00143 -0.00168 0.92748 A47 1.64985 -0.00032 0.03520 -0.00943 0.02434 1.67418 A48 1.57477 -0.00028 -0.00569 -0.00627 -0.01183 1.56294 A49 2.46157 0.00058 -0.02397 0.00822 -0.01377 2.44779 A50 2.45712 -0.00047 0.01359 -0.01079 0.00648 2.46360 A51 1.66375 0.00061 0.03002 -0.00252 0.02775 1.69150 A52 1.87459 -0.00006 -0.00009 0.00283 0.00258 1.87717 A53 1.92126 -0.00007 0.00495 -0.00054 0.00580 1.92707 A54 1.91021 0.00003 -0.00953 0.00462 -0.00668 1.90353 A55 0.71751 -0.00147 0.01533 -0.00423 0.01086 0.72837 A56 0.75401 -0.00180 0.04384 -0.00810 0.03656 0.79057 A57 1.59581 0.00008 0.04650 0.00653 0.05615 1.65196 A58 2.42547 0.00090 -0.06273 0.00290 -0.06094 2.36453 A59 0.77219 -0.00084 0.01675 -0.00431 0.01165 0.78383 A60 0.64665 -0.00063 0.04154 -0.00641 0.03496 0.68162 A61 1.19460 0.00084 0.04142 0.01032 0.05132 1.24591 A62 2.72610 0.00088 -0.11154 0.01184 -0.09812 2.62797 A63 1.26598 -0.00216 -0.00056 -0.00333 -0.00349 1.26249 A64 1.45694 0.00074 0.13675 -0.01203 0.12405 1.58098 A65 1.35464 -0.00247 0.03913 -0.00984 0.03073 1.38537 A66 1.18969 0.00155 0.12550 -0.00744 0.11255 1.30224 A67 1.98943 -0.00011 0.00441 0.00962 0.01759 2.00702 A68 2.19602 0.00061 0.00104 -0.00408 -0.00470 2.19132 A69 2.09773 -0.00049 -0.00557 -0.00553 -0.01296 2.08477 A70 0.39934 -0.00122 0.02699 -0.00492 0.02181 0.42115 A71 0.42721 -0.00145 0.04558 -0.00760 0.03868 0.46589 A72 0.82324 0.00042 0.07252 -0.00635 0.07053 0.89377 A73 2.25529 -0.00066 0.04522 -0.00509 0.04060 2.29589 A74 0.37321 -0.00029 0.01565 -0.00315 0.01206 0.38527 A75 1.09872 -0.00015 0.11466 -0.01523 0.10088 1.19960 A76 1.89032 0.00069 0.03253 -0.00374 0.02765 1.91797 A77 1.73483 0.00039 -0.14493 0.01978 -0.12458 1.61026 A78 1.86687 0.00084 -0.01489 0.00669 -0.00985 1.85702 A79 2.04565 0.00015 -0.10047 0.00983 -0.08452 1.96113 A80 2.12777 -0.00054 -0.00208 0.00088 -0.00212 2.12565 A81 2.12197 0.00138 0.00287 0.00169 0.00654 2.12851 A82 2.03344 -0.00084 -0.00080 -0.00257 -0.00442 2.02902 D1 3.08591 -0.00063 0.09015 -0.00879 0.08266 -3.11461 D2 -0.05590 -0.00095 0.10222 -0.00993 0.09282 0.03692 D3 1.78123 -0.00034 -0.06415 0.01163 -0.05122 1.73001 D4 2.04770 -0.00097 -0.07440 0.01173 -0.05920 1.98850 D5 -1.13970 -0.00076 0.08710 -0.00324 0.08465 -1.05506 D6 2.00167 -0.00108 0.09918 -0.00438 0.09481 2.09648 D7 -2.44438 -0.00047 -0.06720 0.01719 -0.04923 -2.49362 D8 -2.17791 -0.00111 -0.07744 0.01728 -0.05721 -2.23513 D9 0.88288 -0.00067 0.04339 0.00050 0.04222 0.92510 D10 -2.25893 -0.00100 0.05547 -0.00065 0.05238 -2.20655 D11 -0.42180 -0.00038 -0.11090 0.02092 -0.09166 -0.51346 D12 -0.15533 -0.00102 -0.12115 0.02102 -0.09964 -0.25496 D13 1.45659 -0.00077 0.12643 -0.01547 0.11439 1.57098 D14 -1.68522 -0.00109 0.13851 -0.01661 0.12455 -1.56068 D15 0.15191 -0.00048 -0.02787 0.00496 -0.01949 0.13242 D16 0.41838 -0.00111 -0.03811 0.00506 -0.02747 0.39091 D17 2.70703 -0.00107 0.04833 -0.00685 0.04252 2.74955 D18 3.11080 -0.00148 0.04054 -0.00711 0.03527 -3.13712 D19 -2.20826 -0.00041 0.20459 -0.03420 0.16952 -2.03875 D20 1.58507 -0.00087 0.22328 -0.03928 0.18398 1.76905 D21 0.44452 -0.00163 -0.00516 0.00031 -0.00202 0.44249 D22 0.84829 -0.00203 -0.01295 0.00005 -0.00927 0.83901 D23 1.81241 -0.00096 0.15110 -0.02704 0.12497 1.93738 D24 -0.67745 -0.00143 0.16979 -0.03212 0.13944 -0.53801 D25 2.08051 -0.00077 -0.07627 0.01543 -0.05811 2.02240 D26 2.48427 -0.00117 -0.08406 0.01517 -0.06536 2.41891 D27 -2.83479 -0.00011 0.07999 -0.01192 0.06889 -2.76590 D28 0.95854 -0.00057 0.09868 -0.01700 0.08335 1.04189 D29 -3.13925 -0.00123 -0.08272 0.01767 -0.06322 3.08071 D30 -2.73548 -0.00163 -0.09051 0.01741 -0.07048 -2.80596 D31 -1.77136 -0.00056 0.07354 -0.00968 0.06377 -1.70759 D32 2.02197 -0.00103 0.09223 -0.01476 0.07823 2.10021 D33 2.21720 -0.00019 0.07218 -0.01338 0.05869 2.27588 D34 3.13913 -0.00015 -0.00449 -0.00130 -0.00364 3.13550 D35 -0.00197 -0.00078 -0.00068 -0.00187 0.00114 -0.00083 D36 1.11328 0.00025 -0.08239 0.00747 -0.07620 1.03708 D37 1.46856 -0.00121 -0.10756 0.01208 -0.09440 1.37416 D38 -0.00269 -0.00050 0.00816 -0.00250 0.00693 0.00424 D39 3.13939 -0.00112 0.01197 -0.00307 0.01171 -3.13209 D40 -2.02854 -0.00009 -0.06974 0.00627 -0.06563 -2.09418 D41 -1.67327 -0.00155 -0.09491 0.01087 -0.08383 -1.75709 D42 2.36530 0.00035 -0.01060 0.00695 -0.00250 2.36280 D43 -0.77581 -0.00028 -0.00679 0.00638 0.00228 -0.77353 D44 0.33944 0.00076 -0.08850 0.01572 -0.07506 0.26438 D45 0.69472 -0.00070 -0.11367 0.02033 -0.09326 0.60146 D46 1.84015 0.00153 -0.02391 0.02584 -0.00528 1.83487 D47 -1.30096 0.00090 -0.02010 0.02527 -0.00050 -1.30146 D48 -0.18571 0.00194 -0.10181 0.03461 -0.07784 -0.26355 D49 0.16957 0.00048 -0.12698 0.03922 -0.09604 0.07353 D50 -2.82647 -0.00010 0.07692 -0.01180 0.06603 -2.76044 D51 -1.76284 -0.00057 0.07037 -0.00959 0.06073 -1.70211 D52 -2.19604 -0.00041 0.20075 -0.03440 0.16557 -2.03047 D53 1.81781 -0.00096 0.14869 -0.02679 0.12289 1.94070 D54 0.96466 -0.00058 0.09609 -0.01677 0.08098 1.04564 D55 2.02828 -0.00104 0.08954 -0.01456 0.07569 2.10397 D56 1.59509 -0.00088 0.21992 -0.03937 0.18053 1.77561 D57 -0.67425 -0.00143 0.16786 -0.03176 0.13785 -0.53640 D58 2.08359 -0.00079 -0.07704 0.01521 -0.05904 2.02454 D59 -3.13598 -0.00126 -0.08359 0.01742 -0.06434 3.08287 D60 2.71401 -0.00110 0.04679 -0.00739 0.04050 2.75451 D61 0.44467 -0.00165 -0.00527 0.00022 -0.00218 0.44250 D62 2.48746 -0.00127 -0.08490 0.01501 -0.06622 2.42124 D63 -2.73210 -0.00173 -0.09145 0.01721 -0.07152 -2.80362 D64 3.11789 -0.00158 0.03893 -0.00760 0.03332 -3.13198 D65 0.84855 -0.00213 -0.01313 0.00001 -0.00936 0.83919 D66 0.62671 0.00036 -0.04882 0.00980 -0.03880 0.58791 D67 -2.61721 -0.00217 -0.00803 0.00341 0.00017 -2.61704 D68 -1.65913 0.00023 -0.04872 0.00998 -0.03849 -1.69762 D69 -0.40056 -0.00072 0.09084 -0.01840 0.06972 -0.33083 D70 -2.14608 -0.00070 0.07109 -0.01956 0.05242 -2.09366 D71 1.61278 -0.00232 0.03468 -0.01254 0.02742 1.64020 D72 2.57086 0.00009 -0.00602 -0.00597 -0.01124 2.55962 D73 -2.45376 -0.00086 0.13354 -0.03434 0.09698 -2.35678 D74 2.08390 -0.00084 0.11379 -0.03550 0.07967 2.16358 D75 -2.93034 -0.00270 -0.05041 0.01254 -0.03185 -2.96219 D76 -1.97226 -0.00029 -0.09111 0.01911 -0.07051 -2.04277 D77 -0.71369 -0.00124 0.04845 -0.00927 0.03770 -0.67598 D78 -2.45921 -0.00122 0.02870 -0.01043 0.02040 -2.43881 D79 2.75579 -0.00225 -0.04744 0.01346 -0.02729 2.72850 D80 -2.56932 0.00015 -0.08813 0.02003 -0.06595 -2.63526 D81 -1.31074 -0.00079 0.05143 -0.00834 0.04227 -1.26848 D82 -3.05627 -0.00078 0.03167 -0.00950 0.02497 -3.03130 D83 -0.71262 -0.00120 0.04768 -0.00898 0.03728 -0.67534 D84 -1.30804 -0.00074 0.05014 -0.00800 0.04144 -1.26660 D85 -0.39922 -0.00070 0.08999 -0.01823 0.06911 -0.33011 D86 -2.45355 -0.00091 0.13367 -0.03467 0.09682 -2.35674 D87 -2.45883 -0.00121 0.02823 -0.00983 0.02052 -2.43831 D88 -3.05426 -0.00076 0.03069 -0.00885 0.02469 -3.02957 D89 -2.14544 -0.00072 0.07054 -0.01907 0.05236 -2.09308 D90 2.08341 -0.00092 0.11422 -0.03552 0.08006 2.16348 D91 -2.93071 -0.00267 -0.05037 0.01273 -0.03151 -2.96222 D92 2.75705 -0.00222 -0.04791 0.01371 -0.02735 2.72970 D93 -2.61731 -0.00218 -0.00805 0.00348 0.00032 -2.61699 D94 1.61154 -0.00238 0.03562 -0.01297 0.02802 1.63957 D95 -1.97264 -0.00029 -0.09111 0.01976 -0.06955 -2.04219 D96 -2.56807 0.00017 -0.08865 0.02074 -0.06538 -2.63345 D97 -1.65924 0.00021 -0.04880 0.01051 -0.03771 -1.69696 D98 2.56961 0.00000 -0.00512 -0.00594 -0.01001 2.55960 D99 2.08400 0.00101 -0.13364 0.03110 -0.10738 1.97662 D100 0.96971 -0.00050 0.14079 -0.02801 0.11474 1.08445 D101 -0.42057 -0.00030 -0.11165 0.02130 -0.09212 -0.51269 D102 -0.15389 -0.00090 -0.12198 0.02133 -0.10035 -0.25424 D103 0.87647 -0.00057 0.04542 0.00088 0.04454 0.92102 D104 -2.26019 -0.00094 0.05614 -0.00072 0.05277 -2.20742 D105 0.15173 -0.00047 -0.02771 0.00495 -0.01941 0.13232 D106 0.41841 -0.00107 -0.03803 0.00498 -0.02764 0.39077 D107 1.44878 -0.00074 0.12937 -0.01548 0.11725 1.56603 D108 -1.68789 -0.00111 0.14009 -0.01707 0.12547 -1.56241 D109 1.77603 -0.00031 -0.06263 0.01175 -0.04964 1.72639 D110 2.04270 -0.00090 -0.07295 0.01178 -0.05787 1.98483 D111 3.07307 -0.00057 0.09445 -0.00867 0.08702 -3.12309 D112 -0.06359 -0.00095 0.10517 -0.01027 0.09525 0.03165 D113 -2.45064 -0.00040 -0.06556 0.01766 -0.04709 -2.49773 D114 -2.18396 -0.00100 -0.07588 0.01769 -0.05532 -2.23928 D115 -1.15360 -0.00067 0.09152 -0.00276 0.08957 -1.06402 D116 1.99293 -0.00104 0.10224 -0.00436 0.09779 2.09072 D117 0.34145 0.00073 -0.08965 0.01586 -0.07613 0.26533 D118 0.69756 -0.00072 -0.11526 0.02052 -0.09473 0.60283 D119 2.36604 0.00031 -0.01077 0.00665 -0.00299 2.36306 D120 -0.77444 -0.00033 -0.00755 0.00583 0.00059 -0.77385 D121 -0.18284 0.00202 -0.10338 0.03518 -0.07926 -0.26210 D122 0.17327 0.00056 -0.12900 0.03985 -0.09787 0.07540 D123 1.84175 0.00160 -0.02451 0.02597 -0.00612 1.83563 D124 -1.29873 0.00095 -0.02129 0.02515 -0.00255 -1.30127 D125 1.11380 0.00024 -0.08294 0.00771 -0.07640 1.03740 D126 1.46991 -0.00121 -0.10856 0.01238 -0.09501 1.37490 D127 3.13839 -0.00017 -0.00407 -0.00150 -0.00326 3.13513 D128 -0.00209 -0.00082 -0.00085 -0.00232 0.00031 -0.00178 D129 -2.02258 -0.00015 -0.07173 0.00598 -0.06793 -2.09051 D130 -1.66647 -0.00160 -0.09735 0.01065 -0.08653 -1.75301 D131 0.00201 -0.00057 0.00714 -0.00323 0.00521 0.00722 D132 -3.13847 -0.00122 0.01037 -0.00405 0.00879 -3.12968 Item Value Threshold Converged? Maximum Force 0.011244 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.323177 0.001800 NO RMS Displacement 0.054641 0.001200 NO Predicted change in Energy=-1.043367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729970 1.068829 0.266604 2 1 0 0.723174 1.049663 1.350346 3 1 0 1.200906 1.997791 -0.042673 4 6 0 1.527808 -0.091093 -0.274210 5 1 0 1.605577 -0.129809 -1.348051 6 6 0 2.102270 -1.026467 0.448807 7 1 0 2.653521 -1.831072 -0.001915 8 1 0 2.043852 -1.033108 1.520277 9 6 0 -0.730221 1.067656 -0.265910 10 1 0 -0.719918 1.047174 -1.349791 11 1 0 -1.203469 1.996610 0.039791 12 6 0 -1.527660 -0.092461 0.274480 13 1 0 -1.601106 -0.133344 1.348560 14 6 0 -2.103324 -1.026986 -0.448635 15 1 0 -2.654056 -1.832208 0.001582 16 1 0 -2.046588 -1.031555 -1.520069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083932 0.000000 3 H 1.086464 1.751478 0.000000 4 C 1.508126 2.141948 2.126949 0.000000 5 H 2.193292 3.074270 2.528726 1.077349 0.000000 6 C 2.511308 2.650471 3.193767 1.314414 2.068670 7 H 3.490212 3.722028 4.095357 2.090192 2.409266 8 H 2.777790 2.472045 3.512794 2.091382 3.038970 9 C 1.554262 2.173698 2.155049 2.538004 2.839173 10 H 2.171492 3.061577 2.510338 2.739489 2.606381 11 H 2.156481 2.515197 2.405789 3.452098 3.786622 12 C 2.538808 2.743754 3.451784 3.104343 3.528622 13 H 2.837210 2.608023 3.785306 3.524949 4.189814 14 C 3.596048 3.941814 4.498002 3.753857 3.920437 15 H 4.465186 4.640046 5.434298 4.538230 4.781647 16 H 3.913194 4.499148 4.680369 3.900377 3.765773 6 7 8 9 10 6 C 0.000000 7 H 1.074439 0.000000 8 H 1.073082 1.823599 0.000000 9 C 3.594325 4.463410 3.911413 0.000000 10 H 3.936964 4.634777 4.494807 1.084123 0.000000 11 H 4.498244 5.434084 4.681467 1.086450 1.751053 12 C 3.752219 4.536677 3.897759 1.507913 2.142305 13 H 3.914360 4.775763 3.758295 2.192568 3.074282 14 C 4.300282 4.844966 4.590830 2.511240 2.651044 15 H 4.844777 5.307579 5.001534 3.490259 3.722626 16 H 4.592332 5.003503 5.096607 2.777125 2.471874 11 12 13 14 15 11 H 0.000000 12 C 2.127063 0.000000 13 H 2.531343 1.077364 0.000000 14 C 3.192246 1.314390 2.068992 0.000000 15 H 4.094571 2.090446 2.410227 1.074423 0.000000 16 H 3.509102 2.090835 3.038794 1.072945 1.823592 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 -0.756907 1.079324 -0.179104 2 1 0 -0.877596 1.059785 -1.256119 3 1 0 -1.188681 2.008170 0.183141 4 6 0 -1.485015 -0.080789 0.452119 5 1 0 -1.435941 -0.119169 1.527665 6 6 0 -2.140038 -1.016687 -0.198053 7 1 0 -2.634047 -1.821397 0.314601 8 1 0 -2.208027 -1.023672 -1.268956 9 6 0 0.755776 1.079030 0.177997 10 1 0 0.873019 1.058919 1.255574 11 1 0 1.189313 2.008102 -0.181505 12 6 0 1.484725 -0.080896 -0.452087 13 1 0 1.431371 -0.122117 -1.527339 14 6 0 2.141913 -1.014896 0.198582 15 1 0 2.636291 -1.820013 -0.313045 16 1 0 2.211573 -1.019120 1.269255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6106504 2.2259354 1.7977504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8217092380 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691555622 A.U. after 12 cycles Convg = 0.8280D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283550 -0.000126171 -0.001520041 2 1 -0.000046836 -0.000262668 0.000510284 3 1 0.000312644 0.000339901 0.000381166 4 6 -0.001377255 0.000255977 -0.001812912 5 1 0.000039950 0.000267377 0.000141012 6 6 0.000941267 -0.001273871 0.000162058 7 1 -0.000356811 0.000669577 0.000336481 8 1 -0.000055604 0.000174131 0.001124393 9 6 0.000340932 -0.000075320 0.001144416 10 1 -0.000192777 -0.000324765 -0.000427329 11 1 -0.000191092 0.000350754 -0.000210489 12 6 0.001711786 0.000072949 0.002009289 13 1 -0.000246605 0.000288006 -0.000151878 14 6 -0.000995469 -0.001157944 -0.000139237 15 1 0.000395573 0.000663776 -0.000307954 16 1 0.000003847 0.000138291 -0.001239257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009289 RMS 0.000745246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000886888 RMS 0.000168367 Search for a local minimum. Step number 29 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 27 29 DE= -2.69D-04 DEPred=-1.04D-03 R= 2.58D-01 Trust test= 2.58D-01 RLast= 1.16D+00 DXMaxT set to 1.26D+00 ITU= 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00064 0.00408 0.01162 0.01540 Eigenvalues --- 0.01706 0.01962 0.02184 0.02750 0.02938 Eigenvalues --- 0.02974 0.03343 0.03876 0.04258 0.04400 Eigenvalues --- 0.04585 0.04964 0.05212 0.05598 0.06736 Eigenvalues --- 0.07328 0.07822 0.07887 0.07975 0.08488 Eigenvalues --- 0.09585 0.10029 0.10702 0.18946 0.21253 Eigenvalues --- 0.22933 0.23599 0.25854 0.27098 0.27709 Eigenvalues --- 0.28736 0.29505 0.29552 0.30414 0.36484 Eigenvalues --- 0.36547 0.48907 RFO step: Lambda=-1.66579819D-04 EMin= 1.55874333D-04 Quartic linear search produced a step of 0.76684. Iteration 1 RMS(Cart)= 0.04058067 RMS(Int)= 0.01541520 Iteration 2 RMS(Cart)= 0.00816231 RMS(Int)= 0.00332542 Iteration 3 RMS(Cart)= 0.00005030 RMS(Int)= 0.00332496 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00332496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04833 0.00043 -0.00204 0.00314 0.00528 2.05361 R2 2.05312 0.00021 -0.00042 0.00147 0.00268 2.05580 R3 2.84995 -0.00003 0.00039 -0.00339 -0.00968 2.84027 R4 2.93713 -0.00020 0.00012 -0.00540 -0.00528 2.93185 R5 4.10353 0.00019 -0.00304 -0.00330 -0.00082 4.10271 R6 4.07516 0.00009 -0.01992 0.00078 -0.01964 4.05552 R7 4.79765 -0.00026 0.01392 -0.00807 -0.00179 4.79586 R8 4.10769 0.00017 -0.00288 -0.00433 -0.00136 4.10633 R9 5.18494 -0.00021 0.05611 0.00260 0.05734 5.24228 R10 4.07245 0.00012 -0.02021 0.00161 -0.01920 4.05326 R11 2.03589 -0.00015 -0.00001 -0.00058 -0.00059 2.03530 R12 2.48388 0.00089 -0.00092 0.00374 0.01123 2.49511 R13 4.79613 -0.00027 0.01392 -0.00774 -0.00117 4.79496 R14 5.17688 -0.00018 0.05555 0.00469 0.05884 5.23572 R15 7.09376 -0.00006 0.05989 0.00028 0.06071 7.15447 R16 7.37064 -0.00007 0.14870 0.03238 0.18834 7.55898 R17 2.03039 -0.00057 0.00191 -0.00335 -0.00483 2.02557 R18 2.02783 0.00076 -0.00306 0.00558 0.00939 2.03723 R19 7.09067 -0.00006 0.05858 -0.00069 0.05889 7.14956 R20 8.12635 0.00015 0.20850 0.05112 0.25898 8.38533 R21 9.15530 -0.00022 0.18709 0.03663 0.22353 9.37883 R22 8.67825 0.00038 0.32522 0.09313 0.41241 9.09066 R23 9.15566 -0.00021 0.18792 0.03699 0.22490 9.38056 R24 7.36570 -0.00011 0.14667 0.02993 0.18370 7.54940 R25 8.67541 0.00034 0.32383 0.09189 0.40956 9.08497 R26 2.04870 0.00033 -0.00183 0.00283 0.00486 2.05355 R27 2.05309 0.00022 -0.00048 0.00147 0.00251 2.05560 R28 2.84954 0.00001 0.00087 -0.00337 -0.00937 2.84017 R29 2.03592 -0.00015 -0.00002 -0.00057 -0.00059 2.03533 R30 2.48384 0.00088 -0.00108 0.00397 0.01132 2.49515 R31 2.03037 -0.00056 0.00183 -0.00332 -0.00481 2.02555 R32 2.02757 0.00083 -0.00340 0.00611 0.01012 2.03769 A1 1.87806 0.00003 0.00189 -0.00164 0.00106 1.87912 A2 1.92651 -0.00010 -0.00119 -0.00236 -0.00630 1.92021 A3 2.40368 0.00006 0.00176 0.00015 0.00123 2.40491 A4 1.67815 0.00007 -0.02347 -0.00538 -0.02629 1.65186 A5 1.90311 -0.00001 0.00596 0.00199 0.01017 1.91327 A6 1.65695 0.00017 -0.03273 -0.00132 -0.03375 1.62320 A7 1.56162 0.00006 -0.00239 0.00718 0.00439 1.56601 A8 2.46138 0.00016 -0.01145 0.00580 -0.00979 2.45159 A9 2.44571 -0.00002 0.01837 0.00089 0.01700 2.46271 A10 1.69083 -0.00007 -0.01464 -0.00939 -0.02432 1.66651 A11 0.83303 0.00011 0.00263 0.00074 0.00423 0.83726 A12 0.93229 0.00003 -0.00250 0.00035 -0.00318 0.92911 A13 0.92710 0.00008 0.00181 0.00134 0.00381 0.93092 A14 2.00784 0.00003 0.00786 -0.00226 0.00190 2.00974 A15 2.19110 -0.00007 -0.00475 -0.00204 -0.00494 2.18616 A16 1.26263 0.00016 -0.00227 0.00304 0.00041 1.26303 A17 1.38491 0.00021 -0.02414 -0.00411 -0.02948 1.35543 A18 2.08421 0.00004 -0.00303 0.00433 0.00308 2.08729 A19 1.65478 0.00007 -0.01262 -0.00929 -0.02511 1.62967 A20 1.24804 -0.00002 -0.01037 -0.00968 -0.01953 1.22851 A21 1.58535 0.00001 -0.06811 -0.02594 -0.09315 1.49220 A22 1.30685 -0.00011 -0.06326 -0.02521 -0.08232 1.22453 A23 2.36305 -0.00008 0.02816 0.01022 0.03919 2.40224 A24 2.62650 -0.00009 0.05792 0.02019 0.07537 2.70187 A25 0.72783 0.00014 -0.01026 -0.00070 -0.01057 0.71725 A26 0.78950 0.00019 -0.02525 -0.00568 -0.03134 0.75816 A27 0.78368 0.00004 -0.01143 -0.00201 -0.01293 0.77075 A28 0.68069 0.00000 -0.02379 -0.00730 -0.03094 0.64975 A29 2.12515 0.00001 0.00072 -0.00076 0.00133 2.12648 A30 2.12922 -0.00012 0.00220 -0.00164 -0.00237 2.12685 A31 0.89503 -0.00002 -0.03247 -0.01234 -0.04966 0.84536 A32 1.20093 -0.00003 -0.05974 -0.02026 -0.08168 1.11924 A33 2.02880 0.00011 -0.00291 0.00239 0.00105 2.02985 A34 2.29596 0.00010 -0.02279 -0.01001 -0.03318 2.26277 A35 1.91817 0.00001 -0.01743 -0.00921 -0.02520 1.89297 A36 1.85754 -0.00006 0.01104 0.00017 0.01308 1.87063 A37 1.60850 -0.00001 0.07757 0.02605 0.10276 1.71126 A38 1.95940 0.00004 0.05494 0.01879 0.06658 2.02598 A39 0.42111 0.00007 -0.01569 -0.00381 -0.01909 0.40202 A40 0.46543 0.00017 -0.02542 -0.00679 -0.03273 0.43270 A41 0.38527 0.00005 -0.00950 -0.00145 -0.01063 0.37463 A42 0.83307 0.00012 0.00254 0.00077 0.00424 0.83732 A43 0.93202 0.00007 -0.00255 0.00051 -0.00307 0.92895 A44 2.39923 0.00016 0.00139 0.00145 0.00214 2.40137 A45 1.66002 0.00010 -0.03257 -0.00220 -0.03436 1.62566 A46 0.92748 0.00006 0.00161 0.00126 0.00356 0.93105 A47 1.67418 0.00016 -0.02362 -0.00429 -0.02545 1.64873 A48 1.56294 0.00004 -0.00224 0.00678 0.00421 1.56715 A49 2.44779 -0.00005 0.01823 0.00038 0.01631 2.46410 A50 2.46360 0.00012 -0.01135 0.00521 -0.01017 2.45343 A51 1.69150 -0.00008 -0.01478 -0.00953 -0.02464 1.66686 A52 1.87717 0.00007 0.00209 -0.00143 0.00143 1.87860 A53 1.92707 -0.00017 -0.00150 -0.00258 -0.00674 1.92033 A54 1.90353 0.00001 0.00633 0.00188 0.01041 1.91394 A55 0.72837 0.00014 -0.01008 -0.00055 -0.01027 0.71810 A56 0.79057 0.00018 -0.02462 -0.00561 -0.03090 0.75967 A57 1.65196 0.00011 -0.01279 -0.00901 -0.02502 1.62694 A58 2.36453 -0.00009 0.02862 0.01049 0.03970 2.40423 A59 0.78383 0.00007 -0.01119 -0.00175 -0.01247 0.77136 A60 0.68162 0.00002 -0.02308 -0.00719 -0.03045 0.65117 A61 1.24591 0.00000 -0.01041 -0.00959 -0.01942 1.22650 A62 2.62797 -0.00006 0.05874 0.02083 0.07654 2.70451 A63 1.26249 0.00016 -0.00200 0.00329 0.00099 1.26348 A64 1.58098 0.00003 -0.06914 -0.02564 -0.09387 1.48712 A65 1.38537 0.00021 -0.02344 -0.00391 -0.02876 1.35661 A66 1.30224 -0.00008 -0.06444 -0.02494 -0.08316 1.21908 A67 2.00702 0.00007 0.00819 -0.00209 0.00233 2.00935 A68 2.19132 -0.00009 -0.00485 -0.00224 -0.00534 2.18598 A69 2.08477 0.00002 -0.00324 0.00438 0.00308 2.08784 A70 0.42115 0.00007 -0.01569 -0.00376 -0.01906 0.40209 A71 0.46589 0.00016 -0.02509 -0.00686 -0.03256 0.43333 A72 0.89377 -0.00002 -0.03302 -0.01270 -0.05043 0.84334 A73 2.29589 0.00009 -0.02318 -0.01023 -0.03389 2.26200 A74 0.38527 0.00004 -0.00955 -0.00146 -0.01062 0.37465 A75 1.19960 -0.00004 -0.06037 -0.02068 -0.08259 1.11701 A76 1.91797 0.00000 -0.01788 -0.00942 -0.02596 1.89201 A77 1.61026 0.00000 0.07856 0.02659 0.10420 1.71446 A78 1.85702 -0.00006 0.01033 -0.00001 0.01226 1.86929 A79 1.96113 0.00003 0.05587 0.01935 0.06810 2.02923 A80 2.12565 -0.00001 0.00086 -0.00115 0.00091 2.12656 A81 2.12851 -0.00010 0.00157 -0.00084 -0.00136 2.12715 A82 2.02902 0.00011 -0.00243 0.00197 0.00045 2.02947 D1 -3.11461 0.00002 -0.04489 -0.02027 -0.06668 3.10189 D2 0.03692 -0.00002 -0.05161 -0.02420 -0.07601 -0.03909 D3 1.73001 -0.00006 0.03778 0.00760 0.04371 1.77372 D4 1.98850 0.00005 0.04397 0.01079 0.05068 2.03918 D5 -1.05506 -0.00001 -0.03971 -0.02245 -0.06298 -1.11804 D6 2.09648 -0.00005 -0.04643 -0.02638 -0.07231 2.02416 D7 -2.49362 -0.00008 0.04297 0.00543 0.04741 -2.44621 D8 -2.23513 0.00002 0.04915 0.00861 0.05438 -2.18075 D9 0.92510 0.00007 -0.01975 -0.00584 -0.02364 0.90146 D10 -2.20655 0.00003 -0.02647 -0.00976 -0.03298 -2.23953 D11 -0.51346 -0.00001 0.06293 0.02204 0.08674 -0.42671 D12 -0.25496 0.00010 0.06912 0.02522 0.09371 -0.16125 D13 1.57098 0.00014 -0.06414 -0.02145 -0.08921 1.48177 D14 -1.56068 0.00010 -0.07086 -0.02537 -0.09854 -1.65922 D15 0.13242 0.00006 0.01853 0.00643 0.02118 0.15360 D16 0.39091 0.00016 0.02472 0.00961 0.02815 0.41906 D17 2.74955 0.00018 -0.02545 -0.00333 -0.02993 2.71962 D18 -3.13712 0.00027 -0.02165 -0.00091 -0.02457 3.12150 D19 -2.03875 0.00013 -0.11576 -0.03199 -0.14677 -2.18552 D20 1.76905 0.00004 -0.12712 -0.04000 -0.16657 1.60248 D21 0.44249 0.00012 0.00465 0.00186 0.00358 0.44607 D22 0.83901 0.00021 0.00844 0.00429 0.00894 0.84795 D23 1.93738 0.00007 -0.08567 -0.02679 -0.11326 1.82412 D24 -0.53801 -0.00002 -0.09702 -0.03481 -0.13306 -0.67107 D25 2.02240 0.00000 0.04705 0.01416 0.05803 2.08042 D26 2.41891 0.00008 0.05085 0.01658 0.06339 2.48230 D27 -2.76590 -0.00005 -0.04326 -0.01450 -0.05881 -2.82471 D28 1.04189 -0.00015 -0.05462 -0.02252 -0.07861 0.96328 D29 3.08071 0.00010 0.05088 0.01441 0.06336 -3.13911 D30 -2.80596 0.00018 0.05467 0.01683 0.06872 -2.73723 D31 -1.70759 0.00005 -0.03944 -0.01425 -0.05348 -1.76106 D32 2.10021 -0.00005 -0.05080 -0.02226 -0.07327 2.02693 D33 2.27588 0.00010 -0.04170 -0.01257 -0.05322 2.22266 D34 3.13550 0.00008 0.00261 0.00069 0.00067 3.13617 D35 -0.00083 0.00007 0.00169 0.00292 0.00056 -0.00027 D36 1.03708 -0.00004 0.04053 0.01641 0.05794 1.09502 D37 1.37416 0.00010 0.05682 0.02287 0.07789 1.45205 D38 0.00424 0.00004 -0.00448 -0.00336 -0.00903 -0.00479 D39 -3.13209 0.00003 -0.00540 -0.00113 -0.00915 -3.14123 D40 -2.09418 -0.00008 0.03344 0.01236 0.04824 -2.04594 D41 -1.75709 0.00006 0.04972 0.01882 0.06819 -1.68891 D42 2.36280 0.00013 0.01082 0.00244 0.01166 2.37446 D43 -0.77353 0.00012 0.00990 0.00466 0.01155 -0.76199 D44 0.26438 0.00001 0.04874 0.01815 0.06893 0.33331 D45 0.60146 0.00015 0.06503 0.02462 0.08888 0.69034 D46 1.83487 -0.00001 0.02467 0.00433 0.03632 1.87118 D47 -1.30146 -0.00003 0.02376 0.00655 0.03620 -1.26527 D48 -0.26355 -0.00013 0.06260 0.02004 0.09358 -0.16997 D49 0.07353 0.00000 0.07888 0.02651 0.11353 0.18706 D50 -2.76044 -0.00006 -0.04176 -0.01512 -0.05809 -2.81853 D51 -1.70211 0.00004 -0.03795 -0.01487 -0.05268 -1.75479 D52 -2.03047 0.00012 -0.11417 -0.03331 -0.14656 -2.17703 D53 1.94070 0.00008 -0.08436 -0.02686 -0.11213 1.82856 D54 1.04564 -0.00014 -0.05331 -0.02221 -0.07711 0.96853 D55 2.10397 -0.00004 -0.04951 -0.02196 -0.07170 2.03227 D56 1.77561 0.00003 -0.12573 -0.04039 -0.16558 1.61003 D57 -0.53640 0.00000 -0.09592 -0.03394 -0.13116 -0.66756 D58 2.02454 -0.00001 0.04727 0.01370 0.05767 2.08222 D59 3.08287 0.00008 0.05108 0.01396 0.06308 -3.13724 D60 2.75451 0.00016 -0.02514 -0.00448 -0.03080 2.72372 D61 0.44250 0.00012 0.00466 0.00197 0.00363 0.44612 D62 2.42124 0.00008 0.05119 0.01611 0.06303 2.48427 D63 -2.80362 0.00018 0.05500 0.01636 0.06844 -2.73518 D64 -3.13198 0.00026 -0.02122 -0.00208 -0.02544 3.12577 D65 0.83919 0.00022 0.00859 0.00437 0.00899 0.84818 D66 0.58791 -0.00017 0.02888 0.00824 0.03616 0.62407 D67 -2.61704 0.00024 0.00977 0.00302 0.00771 -2.60933 D68 -1.69762 0.00008 0.02901 0.01113 0.03932 -1.65830 D69 -0.33083 -0.00002 -0.05565 -0.01934 -0.07189 -0.40273 D70 -2.09366 0.00006 -0.04519 -0.01478 -0.06106 -2.15472 D71 1.64020 0.00023 -0.02063 -0.00317 -0.02909 1.61111 D72 2.55962 0.00007 -0.00139 0.00494 0.00252 2.56214 D73 -2.35678 -0.00003 -0.08605 -0.02554 -0.10870 -2.46548 D74 2.16358 0.00005 -0.07558 -0.02097 -0.09787 2.06571 D75 -2.96219 0.00031 0.03613 0.01214 0.04199 -2.92019 D76 -2.04277 0.00015 0.05537 0.02026 0.07361 -1.96916 D77 -0.67598 0.00005 -0.02929 -0.01022 -0.03761 -0.71359 D78 -2.43881 0.00013 -0.01883 -0.00565 -0.02678 -2.46559 D79 2.72850 0.00022 0.03606 0.01062 0.03952 2.76803 D80 -2.63526 0.00006 0.05530 0.01874 0.07113 -2.56413 D81 -1.26848 -0.00004 -0.02936 -0.01174 -0.04008 -1.30856 D82 -3.03130 0.00004 -0.01890 -0.00717 -0.02925 -3.06056 D83 -0.67534 0.00007 -0.02868 -0.00982 -0.03669 -0.71203 D84 -1.26660 -0.00004 -0.02844 -0.01151 -0.03913 -1.30574 D85 -0.33011 -0.00001 -0.05510 -0.01892 -0.07104 -0.40114 D86 -2.35674 -0.00005 -0.08632 -0.02520 -0.10868 -2.46542 D87 -2.43831 0.00014 -0.01817 -0.00593 -0.02637 -2.46468 D88 -3.02957 0.00003 -0.01793 -0.00762 -0.02881 -3.05839 D89 -2.09308 0.00007 -0.04459 -0.01503 -0.06072 -2.15380 D90 2.16348 0.00003 -0.07581 -0.02131 -0.09836 2.06512 D91 -2.96222 0.00032 0.03633 0.01213 0.04208 -2.92014 D92 2.72970 0.00021 0.03657 0.01044 0.03963 2.76933 D93 -2.61699 0.00025 0.00992 0.00303 0.00773 -2.60926 D94 1.63957 0.00021 -0.02130 -0.00325 -0.02991 1.60965 D95 -2.04219 0.00017 0.05611 0.02021 0.07395 -1.96824 D96 -2.63345 0.00006 0.05635 0.01852 0.07150 -2.56195 D97 -1.69696 0.00010 0.02970 0.01111 0.03960 -1.65736 D98 2.55960 0.00006 -0.00152 0.00483 0.00196 2.56155 D99 1.97662 0.00001 0.07818 0.02736 0.11011 2.08673 D100 1.08445 -0.00006 -0.08113 -0.02925 -0.11178 0.97267 D101 -0.51269 0.00000 0.06348 0.02170 0.08703 -0.42565 D102 -0.25424 0.00010 0.06957 0.02494 0.09409 -0.16016 D103 0.92102 0.00010 -0.02040 -0.00577 -0.02412 0.89690 D104 -2.20742 0.00003 -0.02698 -0.01082 -0.03428 -2.24171 D105 0.13232 0.00005 0.01840 0.00629 0.02101 0.15333 D106 0.39077 0.00015 0.02449 0.00953 0.02806 0.41883 D107 1.56603 0.00015 -0.06549 -0.02117 -0.09015 1.47588 D108 -1.56241 0.00008 -0.07206 -0.02623 -0.10031 -1.66272 D109 1.72639 -0.00003 0.03716 0.00847 0.04396 1.77035 D110 1.98483 0.00006 0.04325 0.01171 0.05101 2.03584 D111 -3.12309 0.00006 -0.04672 -0.01900 -0.06720 3.09289 D112 0.03165 -0.00001 -0.05329 -0.02405 -0.07736 -0.04571 D113 -2.49773 -0.00004 0.04264 0.00634 0.04799 -2.44974 D114 -2.23928 0.00005 0.04873 0.00958 0.05504 -2.18424 D115 -1.06402 0.00005 -0.04124 -0.02113 -0.06316 -1.12719 D116 2.09072 -0.00002 -0.04782 -0.02618 -0.07332 2.01740 D117 0.26533 0.00002 0.04930 0.01860 0.06993 0.33526 D118 0.60283 0.00016 0.06581 0.02529 0.09035 0.69318 D119 2.36306 0.00013 0.01065 0.00271 0.01174 2.37480 D120 -0.77385 0.00013 0.00952 0.00534 0.01222 -0.76163 D121 -0.26210 -0.00013 0.06340 0.02020 0.09500 -0.16710 D122 0.07540 0.00001 0.07991 0.02689 0.11542 0.19082 D123 1.83563 -0.00001 0.02474 0.00432 0.03680 1.87243 D124 -1.30127 -0.00001 0.02362 0.00694 0.03728 -1.26399 D125 1.03740 -0.00003 0.04104 0.01682 0.05872 1.09612 D126 1.37490 0.00010 0.05755 0.02351 0.07915 1.45404 D127 3.13513 0.00008 0.00239 0.00093 0.00053 3.13566 D128 -0.00178 0.00008 0.00126 0.00355 0.00101 -0.00077 D129 -2.09051 -0.00011 0.03407 0.01160 0.04815 -2.04236 D130 -1.75301 0.00003 0.05058 0.01830 0.06857 -1.68444 D131 0.00722 0.00001 -0.00458 -0.00428 -0.01004 -0.00282 D132 -3.12968 0.00001 -0.00571 -0.00166 -0.00956 -3.13924 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.254453 0.001800 NO RMS Displacement 0.046488 0.001200 NO Predicted change in Energy=-4.347332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733457 1.054161 0.252551 2 1 0 0.746043 1.066557 1.339131 3 1 0 1.195997 1.976004 -0.093499 4 6 0 1.513947 -0.124630 -0.257654 5 1 0 1.523171 -0.238604 -1.328602 6 6 0 2.161850 -0.993719 0.496163 7 1 0 2.698464 -1.819595 0.073183 8 1 0 2.176622 -0.914747 1.571219 9 6 0 -0.733614 1.052978 -0.252177 10 1 0 -0.743395 1.063621 -1.338775 11 1 0 -1.198353 1.974805 0.090629 12 6 0 -1.513075 -0.126429 0.258032 13 1 0 -1.517346 -0.243248 1.328723 14 6 0 -2.163186 -0.993919 -0.495770 15 1 0 -2.698608 -1.820708 -0.073088 16 1 0 -2.181238 -0.912909 -1.570872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086724 0.000000 3 H 1.087882 1.755558 0.000000 4 C 1.503004 2.135023 2.130892 0.000000 5 H 2.189734 3.069882 2.556758 1.077036 0.000000 6 C 2.508679 2.638151 3.178023 1.320354 2.075543 7 H 3.485957 3.707350 4.085555 2.094143 2.417818 8 H 2.774565 2.454789 3.476975 2.099571 3.048463 9 C 1.551467 2.172977 2.144890 2.537385 2.814241 10 H 2.171060 3.064248 2.478790 2.770624 2.614042 11 H 2.146088 2.482811 2.401420 3.447535 3.784189 12 C 2.537860 2.774095 3.447155 3.070635 3.427650 13 H 2.812034 2.615077 3.782860 3.423361 4.038086 14 C 3.625625 4.009493 4.501819 3.785983 3.854002 15 H 4.488874 4.711293 5.439062 4.544928 4.680041 16 H 3.961021 4.577705 4.683393 4.000041 3.773066 6 7 8 9 10 6 C 0.000000 7 H 1.071884 0.000000 8 H 1.078053 1.826247 0.000000 9 C 3.623906 4.487392 3.958054 0.000000 10 H 4.005009 4.706692 4.572582 1.086694 0.000000 11 H 4.501951 5.439021 4.683174 1.087779 1.755118 12 C 3.783382 4.542911 3.994968 1.502956 2.135046 13 H 3.846147 4.672719 3.762329 2.189448 3.069601 14 C 4.437326 4.963978 4.807561 2.508546 2.638169 15 H 4.963064 5.399053 5.224210 3.485878 3.707314 16 H 4.810570 5.228431 5.372494 2.774759 2.455185 11 12 13 14 15 11 H 0.000000 12 C 2.131258 0.000000 13 H 2.560155 1.077052 0.000000 14 C 3.176175 1.320379 2.075907 0.000000 15 H 4.084543 2.094209 2.418436 1.071875 0.000000 16 H 3.473549 2.099973 3.049074 1.078301 1.826233 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 -0.762238 1.068014 -0.147414 2 1 0 -0.927502 1.079699 -1.221434 3 1 0 -1.171966 1.989897 0.259701 4 6 0 -1.462654 -0.110756 0.468167 5 1 0 -1.321130 -0.224040 1.529838 6 6 0 -2.209701 -0.980593 -0.186539 7 1 0 -2.681101 -1.806406 0.308183 8 1 0 -2.375542 -0.902324 -1.248881 9 6 0 0.761233 1.067741 0.145995 10 1 0 0.923712 1.079093 1.220414 11 1 0 1.172700 1.989530 -0.259298 12 6 0 1.461773 -0.111687 -0.468063 13 1 0 1.315495 -0.229198 -1.528646 14 6 0 2.211846 -0.978429 0.187337 15 1 0 2.682910 -1.805279 -0.305952 16 1 0 2.380864 -0.896714 1.249170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8014676 2.1575041 1.7683907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4398983981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691487488 A.U. after 12 cycles Convg = 0.2929D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001045857 0.002372755 0.001483066 2 1 -0.000210632 0.000379853 -0.001273165 3 1 0.001200967 -0.000882769 0.000892874 4 6 0.003990073 -0.005730699 0.001537966 5 1 0.000098098 -0.000466449 0.000105459 6 6 -0.003727586 0.005004366 -0.000345702 7 1 0.000713685 -0.000473515 -0.000511836 8 1 -0.000316504 -0.000136184 -0.002539404 9 6 0.001141236 0.002258163 -0.001649112 10 1 0.000012683 0.000362768 0.001218052 11 1 -0.001119851 -0.000845535 -0.000726995 12 6 -0.003782659 -0.005821493 -0.001571689 13 1 -0.000262013 -0.000448952 -0.000123298 14 6 0.003677307 0.005009196 0.000238630 15 1 -0.000702630 -0.000484533 0.000539648 16 1 0.000333682 -0.000096971 0.002725506 ------------------------------------------------------------------- Cartesian Forces: Max 0.005821493 RMS 0.002156223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003278685 RMS 0.000484273 Search for a local minimum. Step number 30 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 28 29 30 DE= 6.81D-05 DEPred=-4.35D-05 R=-1.57D+00 Trust test=-1.57D+00 RLast= 1.14D+00 DXMaxT set to 6.31D-01 ITU= -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00058 0.00431 0.01016 0.01546 Eigenvalues --- 0.01572 0.01910 0.01925 0.02665 0.02784 Eigenvalues --- 0.02853 0.03288 0.03819 0.04252 0.04314 Eigenvalues --- 0.04545 0.04863 0.05044 0.05334 0.06562 Eigenvalues --- 0.07280 0.07527 0.07819 0.08111 0.08638 Eigenvalues --- 0.09702 0.09808 0.10651 0.16688 0.21539 Eigenvalues --- 0.22998 0.23270 0.26020 0.26140 0.27189 Eigenvalues --- 0.28308 0.28565 0.29041 0.29732 0.36484 Eigenvalues --- 0.36534 0.44461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-1.14681559D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.27969 0.72031 Iteration 1 RMS(Cart)= 0.02929141 RMS(Int)= 0.00701095 Iteration 2 RMS(Cart)= 0.00388620 RMS(Int)= 0.00065926 Iteration 3 RMS(Cart)= 0.00001357 RMS(Int)= 0.00065907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065907 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05361 -0.00079 -0.00380 0.00019 -0.00477 2.04884 R2 2.05580 -0.00040 -0.00193 0.00015 -0.00211 2.05369 R3 2.84027 0.00067 0.00697 0.00038 0.00842 2.84869 R4 2.93185 0.00018 0.00380 -0.00245 0.00152 2.93337 R5 4.10271 -0.00048 0.00059 -0.00383 -0.00432 4.09839 R6 4.05552 0.00019 0.01415 -0.00133 0.01292 4.06844 R7 4.79586 0.00103 0.00129 -0.00275 0.00014 4.79600 R8 4.10633 -0.00054 0.00098 -0.00515 -0.00532 4.10101 R9 5.24228 0.00067 -0.04130 0.00080 -0.04014 5.20214 R10 4.05326 0.00021 0.01383 -0.00049 0.01347 4.06673 R11 2.03530 -0.00005 0.00043 -0.00025 0.00018 2.03548 R12 2.49511 -0.00324 -0.00809 -0.00106 -0.01026 2.48485 R13 4.79496 0.00101 0.00084 -0.00250 -0.00013 4.79483 R14 5.23572 0.00070 -0.04238 0.00293 -0.03908 5.19664 R15 7.15447 0.00012 -0.04373 -0.02056 -0.06411 7.09036 R16 7.55898 0.00028 -0.13566 -0.01874 -0.15561 7.40337 R17 2.02557 0.00065 0.00348 -0.00029 0.00379 2.02936 R18 2.03723 -0.00149 -0.00677 -0.00014 -0.00817 2.02906 R19 7.14956 0.00014 -0.04242 -0.02118 -0.06348 7.08608 R20 8.38533 -0.00087 -0.18654 -0.01725 -0.20380 8.18154 R21 9.37883 -0.00006 -0.16101 -0.02203 -0.18310 9.19573 R22 9.09066 -0.00130 -0.29706 -0.01020 -0.30648 8.78418 R23 9.38056 -0.00006 -0.16200 -0.02182 -0.18392 9.19664 R24 7.54940 0.00030 -0.13232 -0.01967 -0.15318 7.39622 R25 9.08497 -0.00127 -0.29501 -0.01063 -0.30480 8.78018 R26 2.05355 -0.00079 -0.00350 0.00014 -0.00445 2.04910 R27 2.05560 -0.00035 -0.00181 0.00016 -0.00194 2.05366 R28 2.84017 0.00066 0.00675 0.00068 0.00852 2.84869 R29 2.03533 -0.00007 0.00042 -0.00027 0.00016 2.03549 R30 2.49515 -0.00328 -0.00815 -0.00118 -0.01046 2.48470 R31 2.02555 0.00066 0.00347 -0.00031 0.00376 2.02931 R32 2.03769 -0.00159 -0.00729 -0.00016 -0.00881 2.02889 A1 1.87912 -0.00017 -0.00077 -0.00046 -0.00137 1.87775 A2 1.92021 0.00005 0.00454 -0.00040 0.00462 1.92482 A3 2.40491 -0.00022 -0.00089 -0.00160 -0.00244 2.40247 A4 1.65186 -0.00007 0.01894 -0.00475 0.01370 1.66556 A5 1.91327 -0.00025 -0.00732 0.00256 -0.00526 1.90801 A6 1.62320 0.00022 0.02431 -0.00179 0.02244 1.64563 A7 1.56601 0.00035 -0.00316 0.00293 -0.00011 1.56589 A8 2.45159 0.00020 0.00705 0.00237 0.01010 2.46169 A9 2.46271 0.00004 -0.01225 0.00019 -0.01142 2.45129 A10 1.66651 0.00018 0.01752 -0.00628 0.01143 1.67794 A11 0.83726 -0.00026 -0.00305 0.00059 -0.00270 0.83456 A12 0.92911 -0.00011 0.00229 0.00063 0.00297 0.93208 A13 0.93092 -0.00017 -0.00275 0.00159 -0.00139 0.92952 A14 2.00974 -0.00014 -0.00137 0.00313 0.00220 2.01194 A15 2.18616 0.00014 0.00356 -0.00390 -0.00074 2.18542 A16 1.26303 -0.00062 -0.00029 0.00400 0.00375 1.26678 A17 1.35543 -0.00072 0.02124 0.00157 0.02313 1.37856 A18 2.08729 0.00000 -0.00222 0.00077 -0.00148 2.08582 A19 1.62967 -0.00011 0.01809 0.00434 0.02293 1.65260 A20 1.22851 0.00012 0.01407 0.00483 0.01891 1.24743 A21 1.49220 0.00015 0.06710 -0.00298 0.06403 1.55622 A22 1.22453 0.00039 0.05930 -0.00291 0.05527 1.27980 A23 2.40224 0.00025 -0.02823 -0.00347 -0.03190 2.37035 A24 2.70187 0.00023 -0.05429 0.00062 -0.05310 2.64877 A25 0.71725 -0.00043 0.00762 0.00205 0.00957 0.72682 A26 0.75816 -0.00055 0.02258 0.00104 0.02375 0.78191 A27 0.77075 -0.00025 0.00931 0.00087 0.01008 0.78083 A28 0.64975 -0.00021 0.02228 -0.00014 0.02223 0.67197 A29 2.12648 -0.00016 -0.00096 -0.00040 -0.00164 2.12484 A30 2.12685 0.00035 0.00171 -0.00001 0.00242 2.12927 A31 0.84536 0.00014 0.03577 0.00121 0.03793 0.88329 A32 1.11924 -0.00005 0.05884 -0.00122 0.05809 1.17733 A33 2.02985 -0.00019 -0.00075 0.00040 -0.00078 2.02907 A34 2.26277 -0.00015 0.02390 -0.00271 0.02136 2.28413 A35 1.89297 0.00026 0.01815 -0.00539 0.01244 1.90541 A36 1.87063 0.00030 -0.00942 -0.00017 -0.01004 1.86058 A37 1.71126 0.00007 -0.07402 0.00544 -0.06854 1.64272 A38 2.02598 -0.00002 -0.04796 0.00290 -0.04361 1.98237 A39 0.40202 -0.00037 0.01375 0.00086 0.01462 0.41664 A40 0.43270 -0.00044 0.02357 -0.00006 0.02374 0.45644 A41 0.37463 -0.00010 0.00766 0.00079 0.00846 0.38309 A42 0.83732 -0.00027 -0.00306 0.00056 -0.00276 0.83455 A43 0.92895 -0.00009 0.00221 0.00076 0.00302 0.93197 A44 2.40137 -0.00017 -0.00154 -0.00023 -0.00173 2.39965 A45 1.62566 0.00017 0.02475 -0.00275 0.02188 1.64755 A46 0.93105 -0.00018 -0.00257 0.00144 -0.00137 0.92968 A47 1.64873 -0.00001 0.01833 -0.00351 0.01436 1.66309 A48 1.56715 0.00033 -0.00303 0.00252 -0.00042 1.56673 A49 2.46410 0.00003 -0.01175 -0.00039 -0.01149 2.45261 A50 2.45343 0.00017 0.00733 0.00165 0.00966 2.46309 A51 1.66686 0.00019 0.01775 -0.00644 0.01151 1.67838 A52 1.87860 -0.00015 -0.00103 -0.00015 -0.00132 1.87728 A53 1.92033 0.00001 0.00485 -0.00074 0.00457 1.92490 A54 1.91394 -0.00024 -0.00750 0.00251 -0.00548 1.90846 A55 0.71810 -0.00042 0.00740 0.00213 0.00943 0.72753 A56 0.75967 -0.00054 0.02226 0.00121 0.02365 0.78332 A57 1.62694 -0.00009 0.01802 0.00493 0.02346 1.65040 A58 2.40423 0.00026 -0.02859 -0.00328 -0.03204 2.37219 A59 0.77136 -0.00023 0.00899 0.00108 0.00997 0.78133 A60 0.65117 -0.00019 0.02193 0.00008 0.02215 0.67332 A61 1.22650 0.00014 0.01399 0.00525 0.01926 1.24575 A62 2.70451 0.00026 -0.05513 0.00112 -0.05340 2.65111 A63 1.26348 -0.00063 -0.00071 0.00422 0.00353 1.26702 A64 1.48712 0.00017 0.06761 -0.00234 0.06518 1.55230 A65 1.35661 -0.00072 0.02072 0.00187 0.02294 1.37954 A66 1.21908 0.00040 0.05990 -0.00233 0.05646 1.27554 A67 2.00935 -0.00012 -0.00168 0.00349 0.00225 2.01160 A68 2.18598 0.00015 0.00384 -0.00401 -0.00054 2.18544 A69 2.08784 -0.00002 -0.00222 0.00053 -0.00172 2.08613 A70 0.40209 -0.00037 0.01373 0.00092 0.01466 0.41675 A71 0.43333 -0.00043 0.02345 0.00003 0.02371 0.45704 A72 0.84334 0.00013 0.03632 0.00094 0.03819 0.88153 A73 2.26200 -0.00015 0.02441 -0.00278 0.02182 2.28381 A74 0.37465 -0.00009 0.00765 0.00078 0.00842 0.38307 A75 1.11701 -0.00005 0.05949 -0.00152 0.05843 1.17544 A76 1.89201 0.00026 0.01870 -0.00550 0.01291 1.90492 A77 1.71446 0.00009 -0.07506 0.00573 -0.06928 1.64518 A78 1.86929 0.00029 -0.00883 -0.00035 -0.00964 1.85964 A79 2.02923 0.00001 -0.04905 0.00317 -0.04445 1.98479 A80 2.12656 -0.00017 -0.00066 -0.00058 -0.00151 2.12505 A81 2.12715 0.00037 0.00098 0.00001 0.00158 2.12873 A82 2.02947 -0.00020 -0.00032 0.00057 -0.00007 2.02939 D1 3.10189 -0.00015 0.04803 0.00006 0.04843 -3.13286 D2 -0.03909 -0.00023 0.05475 -0.00240 0.05248 0.01338 D3 1.77372 -0.00005 -0.03148 0.00274 -0.02840 1.74532 D4 2.03918 -0.00022 -0.03650 0.00417 -0.03155 2.00763 D5 -1.11804 -0.00048 0.04536 0.00080 0.04633 -1.07170 D6 2.02416 -0.00055 0.05209 -0.00166 0.05038 2.07454 D7 -2.44621 -0.00037 -0.03415 0.00349 -0.03050 -2.47671 D8 -2.18075 -0.00054 -0.03917 0.00491 -0.03365 -2.21440 D9 0.90146 -0.00016 0.01703 0.01045 0.02710 0.92856 D10 -2.23953 -0.00023 0.02375 0.00799 0.03114 -2.20838 D11 -0.42671 -0.00005 -0.06248 0.01314 -0.04973 -0.47645 D12 -0.16125 -0.00023 -0.06750 0.01456 -0.05289 -0.21414 D13 1.48177 -0.00025 0.06426 0.00057 0.06548 1.54725 D14 -1.65922 -0.00032 0.07098 -0.00189 0.06953 -1.58969 D15 0.15360 -0.00014 -0.01526 0.00326 -0.01135 0.14225 D16 0.41906 -0.00032 -0.02028 0.00468 -0.01450 0.40455 D17 2.71962 -0.00041 0.02156 -0.00147 0.02036 2.73998 D18 3.12150 -0.00051 0.01770 -0.00095 0.01717 3.13867 D19 -2.18552 -0.00016 0.10572 -0.01029 0.09536 -2.09015 D20 1.60248 -0.00035 0.11998 -0.01570 0.10406 1.70654 D21 0.44607 -0.00046 -0.00258 0.00129 -0.00078 0.44529 D22 0.84795 -0.00056 -0.00644 0.00182 -0.00398 0.84397 D23 1.82412 -0.00021 0.08158 -0.00753 0.07422 1.89834 D24 -0.67107 -0.00040 0.09584 -0.01294 0.08291 -0.58816 D25 2.08042 -0.00021 -0.04180 0.00932 -0.03190 2.04853 D26 2.48230 -0.00031 -0.04566 0.00985 -0.03509 2.44721 D27 -2.82471 0.00004 0.04236 0.00050 0.04310 -2.78161 D28 0.96328 -0.00015 0.05662 -0.00491 0.05180 1.01508 D29 -3.13911 -0.00043 -0.04564 0.00912 -0.03616 3.10791 D30 -2.73723 -0.00053 -0.04950 0.00965 -0.03936 -2.77659 D31 -1.76106 -0.00018 0.03852 0.00030 0.03884 -1.72222 D32 2.02693 -0.00037 0.05278 -0.00511 0.04753 2.07447 D33 2.22266 -0.00006 0.03834 -0.00827 0.02989 2.25256 D34 3.13617 0.00000 -0.00049 0.00028 0.00039 3.13656 D35 -0.00027 -0.00024 -0.00040 0.00128 0.00164 0.00137 D36 1.09502 0.00006 -0.04174 0.00340 -0.03862 1.05640 D37 1.45205 -0.00037 -0.05611 0.00754 -0.04831 1.40374 D38 -0.00479 -0.00008 0.00651 -0.00228 0.00459 -0.00020 D39 -3.14123 -0.00031 0.00659 -0.00128 0.00584 -3.13539 D40 -2.04594 -0.00002 -0.03474 0.00084 -0.03442 -2.08036 D41 -1.68891 -0.00045 -0.04911 0.00498 -0.04411 -1.73302 D42 2.37446 0.00014 -0.00840 0.00328 -0.00448 2.36998 D43 -0.76199 -0.00010 -0.00832 0.00428 -0.00323 -0.76521 D44 0.33331 0.00020 -0.04965 0.00640 -0.04349 0.28982 D45 0.69034 -0.00023 -0.06402 0.01054 -0.05318 0.63716 D46 1.87118 0.00052 -0.02616 0.01327 -0.01455 1.85663 D47 -1.26527 0.00029 -0.02607 0.01427 -0.01330 -1.27856 D48 -0.16997 0.00059 -0.06741 0.01639 -0.05356 -0.22353 D49 0.18706 0.00016 -0.08178 0.02053 -0.06325 0.12381 D50 -2.81853 0.00004 0.04184 -0.00039 0.04174 -2.77678 D51 -1.75479 -0.00020 0.03795 -0.00062 0.03737 -1.71743 D52 -2.17703 -0.00016 0.10557 -0.01187 0.09361 -2.08342 D53 1.82856 -0.00022 0.08077 -0.00787 0.07309 1.90165 D54 0.96853 -0.00014 0.05554 -0.00491 0.05076 1.01930 D55 2.03227 -0.00038 0.05165 -0.00514 0.04639 2.07866 D56 1.61003 -0.00034 0.11927 -0.01639 0.10263 1.71266 D57 -0.66756 -0.00039 0.09447 -0.01240 0.08211 -0.58545 D58 2.08222 -0.00021 -0.04154 0.00876 -0.03215 2.05006 D59 -3.13724 -0.00045 -0.04543 0.00853 -0.03653 3.10942 D60 2.72372 -0.00041 0.02218 -0.00272 0.01971 2.74343 D61 0.44612 -0.00047 -0.00261 0.00127 -0.00081 0.44532 D62 2.48427 -0.00032 -0.04540 0.00929 -0.03532 2.44895 D63 -2.73518 -0.00057 -0.04930 0.00906 -0.03970 -2.77488 D64 3.12577 -0.00053 0.01832 -0.00219 0.01655 -3.14087 D65 0.84818 -0.00058 -0.00647 0.00181 -0.00397 0.84420 D66 0.62407 0.00012 -0.02605 0.00573 -0.02010 0.60397 D67 -2.60933 -0.00059 -0.00555 0.00297 -0.00166 -2.61099 D68 -1.65830 0.00012 -0.02832 0.00415 -0.02389 -1.68219 D69 -0.40273 -0.00020 0.05179 -0.00882 0.04243 -0.36030 D70 -2.15472 -0.00016 0.04399 -0.01068 0.03351 -2.12122 D71 1.61111 -0.00053 0.02095 -0.00058 0.02116 1.63227 D72 2.56214 0.00017 -0.00182 0.00060 -0.00107 2.56107 D73 -2.46548 -0.00015 0.07829 -0.01237 0.06525 -2.40023 D74 2.06571 -0.00011 0.07049 -0.01422 0.05633 2.12204 D75 -2.92019 -0.00076 -0.03025 0.00906 -0.02010 -2.94029 D76 -1.96916 -0.00006 -0.05302 0.01024 -0.04233 -2.01149 D77 -0.71359 -0.00038 0.02709 -0.00273 0.02399 -0.68961 D78 -2.46559 -0.00034 0.01929 -0.00459 0.01507 -2.45052 D79 2.76803 -0.00062 -0.02847 0.01015 -0.01699 2.75103 D80 -2.56413 0.00008 -0.05124 0.01133 -0.03923 -2.60336 D81 -1.30856 -0.00024 0.02887 -0.00164 0.02709 -1.28147 D82 -3.06056 -0.00019 0.02107 -0.00350 0.01817 -3.04239 D83 -0.71203 -0.00038 0.02643 -0.00241 0.02367 -0.68835 D84 -1.30574 -0.00023 0.02819 -0.00148 0.02663 -1.27911 D85 -0.40114 -0.00020 0.05117 -0.00856 0.04211 -0.35903 D86 -2.46542 -0.00016 0.07828 -0.01216 0.06545 -2.39997 D87 -2.46468 -0.00034 0.01899 -0.00466 0.01467 -2.45001 D88 -3.05839 -0.00019 0.02075 -0.00374 0.01762 -3.04076 D89 -2.15380 -0.00016 0.04373 -0.01082 0.03311 -2.12068 D90 2.06512 -0.00012 0.07085 -0.01442 0.05644 2.12156 D91 -2.92014 -0.00077 -0.03031 0.00906 -0.02012 -2.94027 D92 2.76933 -0.00062 -0.02855 0.00998 -0.01717 2.75216 D93 -2.60926 -0.00060 -0.00557 0.00290 -0.00168 -2.61094 D94 1.60965 -0.00056 0.02155 -0.00070 0.02165 1.63130 D95 -1.96824 -0.00007 -0.05326 0.01045 -0.04230 -2.01055 D96 -2.56195 0.00008 -0.05150 0.01137 -0.03935 -2.60130 D97 -1.65736 0.00010 -0.02852 0.00430 -0.02386 -1.68122 D98 2.56155 0.00014 -0.00141 0.00069 -0.00053 2.56102 D99 2.08673 0.00033 -0.07931 0.01379 -0.06632 2.02040 D100 0.97267 -0.00020 0.08052 -0.01317 0.06757 1.04024 D101 -0.42565 -0.00006 -0.06269 0.01285 -0.05021 -0.47586 D102 -0.16016 -0.00022 -0.06777 0.01429 -0.05343 -0.21359 D103 0.89690 -0.00015 0.01737 0.01089 0.02791 0.92480 D104 -2.24171 -0.00025 0.02469 0.00714 0.03123 -2.21048 D105 0.15333 -0.00014 -0.01513 0.00320 -0.01131 0.14202 D106 0.41883 -0.00030 -0.02021 0.00464 -0.01453 0.40429 D107 1.47588 -0.00023 0.06493 0.00124 0.06680 1.54268 D108 -1.66272 -0.00033 0.07225 -0.00251 0.07012 -1.59260 D109 1.77035 -0.00002 -0.03166 0.00368 -0.02765 1.74270 D110 2.03584 -0.00018 -0.03674 0.00512 -0.03087 2.00497 D111 3.09289 -0.00011 0.04840 0.00172 0.05047 -3.13982 D112 -0.04571 -0.00021 0.05572 -0.00203 0.05379 0.00808 D113 -2.44974 -0.00034 -0.03457 0.00458 -0.02985 -2.47958 D114 -2.18424 -0.00050 -0.03965 0.00601 -0.03307 -2.21731 D115 -1.12719 -0.00043 0.04550 0.00262 0.04827 -1.07892 D116 2.01740 -0.00053 0.05282 -0.00114 0.05159 2.06898 D117 0.33526 0.00021 -0.05037 0.00665 -0.04396 0.29130 D118 0.69318 -0.00022 -0.06508 0.01099 -0.05379 0.63938 D119 2.37480 0.00014 -0.00846 0.00349 -0.00432 2.37047 D120 -0.76163 -0.00009 -0.00880 0.00455 -0.00349 -0.76512 D121 -0.16710 0.00060 -0.06843 0.01656 -0.05452 -0.22163 D122 0.19082 0.00018 -0.08313 0.02090 -0.06436 0.12646 D123 1.87243 0.00054 -0.02651 0.01341 -0.01489 1.85754 D124 -1.26399 0.00030 -0.02686 0.01447 -0.01406 -1.27805 D125 1.09612 0.00005 -0.04230 0.00371 -0.03885 1.05727 D126 1.45404 -0.00037 -0.05701 0.00805 -0.04869 1.40535 D127 3.13566 -0.00001 -0.00039 0.00056 0.00078 3.13644 D128 -0.00077 -0.00024 -0.00073 0.00161 0.00161 0.00085 D129 -2.04236 -0.00004 -0.03468 -0.00021 -0.03540 -2.07776 D130 -1.68444 -0.00047 -0.04939 0.00413 -0.04524 -1.72968 D131 -0.00282 -0.00011 0.00723 -0.00336 0.00423 0.00141 D132 -3.13924 -0.00034 0.00689 -0.00230 0.00506 -3.13419 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.189564 0.001800 NO RMS Displacement 0.031698 0.001200 NO Predicted change in Energy=-2.043735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732000 1.066367 0.258031 2 1 0 0.734083 1.060015 1.342212 3 1 0 1.200728 1.991823 -0.065828 4 6 0 1.519714 -0.104104 -0.272952 5 1 0 1.576996 -0.170865 -1.346483 6 6 0 2.113659 -1.015845 0.465278 7 1 0 2.657986 -1.831131 0.026805 8 1 0 2.077519 -0.991278 1.538121 9 6 0 -0.732062 1.065186 -0.257788 10 1 0 -0.731933 1.057453 -1.342098 11 1 0 -1.202706 1.990565 0.063451 12 6 0 -1.518959 -0.105838 0.273193 13 1 0 -1.572423 -0.174722 1.346793 14 6 0 -2.114695 -1.016318 -0.465010 15 1 0 -2.658248 -1.832198 -0.026748 16 1 0 -2.080925 -0.989492 -1.537784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084202 0.000000 3 H 1.086765 1.751742 0.000000 4 C 1.507461 2.140361 2.130155 0.000000 5 H 2.195274 3.074842 2.541432 1.077129 0.000000 6 C 2.507497 2.642241 3.187723 1.314925 2.069898 7 H 3.486887 3.713546 4.092328 2.090009 2.410589 8 H 2.771814 2.459878 3.498614 2.092417 3.040483 9 C 1.552272 2.170163 2.152018 2.537315 2.836341 10 H 2.168776 3.058550 2.497416 2.749945 2.615328 11 H 2.152927 2.500461 2.406909 3.451432 3.792946 12 C 2.537934 2.752855 3.451349 3.087363 3.494641 13 H 2.834797 2.616212 3.792068 3.491400 4.143983 14 C 3.600561 3.961407 4.494473 3.752060 3.888492 15 H 4.469515 4.663353 5.432896 4.527946 4.736985 16 H 3.919701 4.518753 4.671631 3.917693 3.753283 6 7 8 9 10 6 C 0.000000 7 H 1.073891 0.000000 8 H 1.073732 1.823834 0.000000 9 C 3.598839 4.467893 3.917662 0.000000 10 H 3.957596 4.659330 4.515083 1.084337 0.000000 11 H 4.494246 5.432462 4.671821 1.086751 1.751540 12 C 3.749790 4.525948 3.913911 1.507462 2.140518 13 H 3.882236 4.731006 3.745056 2.195054 3.074868 14 C 4.329482 4.866650 4.646269 2.507443 2.642317 15 H 4.866171 5.316503 5.058008 3.486890 3.713613 16 H 4.648386 5.060985 5.172412 2.771195 2.459280 11 12 13 14 15 11 H 0.000000 12 C 2.130472 0.000000 13 H 2.544038 1.077136 0.000000 14 C 3.186273 1.314845 2.070018 0.000000 15 H 4.091486 2.090040 2.410987 1.073864 0.000000 16 H 3.495134 2.091958 3.040265 1.073641 1.823921 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 -0.759081 1.077904 -0.165075 2 1 0 -0.896509 1.070956 -1.240509 3 1 0 -1.184203 2.003315 0.214323 4 6 0 -1.473707 -0.092648 0.460671 5 1 0 -1.396469 -0.158847 1.532986 6 6 0 -2.154685 -1.005074 -0.197184 7 1 0 -2.639569 -1.820377 0.306216 8 1 0 -2.252790 -0.981078 -1.266155 9 6 0 0.757928 1.077697 0.163913 10 1 0 0.893184 1.070560 1.239758 11 1 0 1.184284 2.003123 -0.214023 12 6 0 1.473001 -0.093245 -0.460593 13 1 0 1.392040 -0.162693 -1.532434 14 6 0 2.156733 -1.003038 0.197895 15 1 0 2.641752 -1.818902 -0.304407 16 1 0 2.257153 -0.975640 1.266478 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6561474 2.2153483 1.7956332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8649612170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691622325 A.U. after 11 cycles Convg = 0.2670D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000439660 0.000392570 -0.000906606 2 1 0.000240191 -0.000216239 0.000401764 3 1 0.000629210 -0.000043255 0.000352356 4 6 -0.000431007 0.000129294 -0.000769155 5 1 -0.000174641 0.000212649 0.000091315 6 6 0.000528307 -0.001015027 -0.000045978 7 1 -0.000053501 0.000372824 0.000225325 8 1 -0.000066608 0.000193754 0.000603479 9 6 0.000461605 0.000355952 0.000678013 10 1 -0.000389808 -0.000233558 -0.000339770 11 1 -0.000563050 -0.000048914 -0.000239574 12 6 0.000681327 0.000141046 0.000918153 13 1 0.000065240 0.000235203 -0.000094572 14 6 -0.000580668 -0.000980676 0.000026335 15 1 0.000063370 0.000355174 -0.000222476 16 1 0.000029692 0.000149203 -0.000678609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015027 RMS 0.000447268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000617395 RMS 0.000111350 Search for a local minimum. Step number 31 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 29 30 31 DE= -1.35D-04 DEPred=-2.04D-04 R= 6.60D-01 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 1.0607D+00 2.4146D+00 Trust test= 6.60D-01 RLast= 8.05D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00065 0.00411 0.00840 0.01536 Eigenvalues --- 0.01571 0.01862 0.01953 0.02727 0.02850 Eigenvalues --- 0.02912 0.03208 0.03870 0.04248 0.04263 Eigenvalues --- 0.04576 0.04947 0.05219 0.05313 0.06432 Eigenvalues --- 0.07323 0.07568 0.07765 0.07958 0.08440 Eigenvalues --- 0.09565 0.09714 0.10657 0.17310 0.21428 Eigenvalues --- 0.22965 0.23192 0.26003 0.26765 0.27608 Eigenvalues --- 0.28498 0.28678 0.29311 0.29907 0.36482 Eigenvalues --- 0.36488 0.47979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-7.98413488D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14406 0.11167 -0.25573 Iteration 1 RMS(Cart)= 0.00611876 RMS(Int)= 0.00007081 Iteration 2 RMS(Cart)= 0.00004236 RMS(Int)= 0.00003868 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003868 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04884 0.00023 0.00066 0.00064 0.00140 2.05024 R2 2.05369 0.00005 0.00038 0.00011 0.00049 2.05418 R3 2.84869 0.00006 -0.00126 0.00021 -0.00102 2.84767 R4 2.93337 -0.00012 -0.00113 -0.00136 -0.00251 2.93086 R5 4.09839 0.00019 -0.00083 0.00037 -0.00045 4.09794 R6 4.06844 0.00017 -0.00316 0.00583 0.00268 4.07113 R7 4.79600 -0.00014 -0.00044 -0.00416 -0.00464 4.79136 R8 4.10101 0.00019 -0.00111 -0.00067 -0.00177 4.09925 R9 5.20214 -0.00005 0.00888 -0.00784 0.00101 5.20315 R10 4.06673 0.00019 -0.00297 0.00657 0.00360 4.07033 R11 2.03548 -0.00011 -0.00013 -0.00033 -0.00046 2.03502 R12 2.48485 0.00057 0.00139 0.00055 0.00188 2.48673 R13 4.79483 -0.00013 -0.00032 -0.00393 -0.00428 4.79055 R14 5.19664 -0.00002 0.00942 -0.00591 0.00348 5.20012 R15 7.09036 0.00000 0.00629 -0.01097 -0.00478 7.08559 R16 7.40337 -0.00007 0.02575 -0.01498 0.01075 7.41411 R17 2.02936 -0.00029 -0.00069 -0.00066 -0.00136 2.02800 R18 2.02906 0.00043 0.00123 0.00068 0.00193 2.03099 R19 7.08608 -0.00002 0.00591 -0.01147 -0.00565 7.08042 R20 8.18154 0.00012 0.03687 -0.01642 0.02049 8.20203 R21 9.19573 -0.00004 0.03079 -0.01611 0.01472 9.21046 R22 8.78418 0.00021 0.06131 -0.01969 0.04166 8.82584 R23 9.19664 -0.00004 0.03102 -0.01613 0.01494 9.21158 R24 7.39622 -0.00011 0.02491 -0.01593 0.00896 7.40518 R25 8.78018 0.00019 0.06083 -0.01999 0.04087 8.82105 R26 2.04910 0.00017 0.00060 0.00052 0.00121 2.05031 R27 2.05366 0.00006 0.00036 0.00014 0.00050 2.05416 R28 2.84869 0.00005 -0.00117 0.00016 -0.00096 2.84773 R29 2.03549 -0.00011 -0.00013 -0.00034 -0.00046 2.03503 R30 2.48470 0.00062 0.00139 0.00077 0.00210 2.48679 R31 2.02931 -0.00028 -0.00069 -0.00062 -0.00132 2.02799 R32 2.02889 0.00047 0.00132 0.00078 0.00213 2.03102 A1 1.87775 0.00001 0.00007 -0.00131 -0.00124 1.87651 A2 1.92482 -0.00014 -0.00095 -0.00128 -0.00225 1.92257 A3 2.40247 0.00008 -0.00004 -0.00009 -0.00013 2.40234 A4 1.66556 0.00014 -0.00475 0.00264 -0.00208 1.66347 A5 1.90801 -0.00009 0.00184 -0.00091 0.00098 1.90900 A6 1.64563 0.00022 -0.00540 0.00683 0.00147 1.64710 A7 1.56589 0.00021 0.00111 0.00509 0.00617 1.57206 A8 2.46169 0.00023 -0.00105 0.00633 0.00530 2.46698 A9 2.45129 -0.00008 0.00270 -0.00354 -0.00092 2.45037 A10 1.67794 -0.00007 -0.00457 -0.00179 -0.00642 1.67152 A11 0.83456 0.00002 0.00069 -0.00090 -0.00019 0.83437 A12 0.93208 -0.00001 -0.00039 0.00026 -0.00010 0.93197 A13 0.92952 0.00000 0.00077 -0.00016 0.00064 0.93017 A14 2.01194 -0.00003 0.00080 -0.00165 -0.00080 2.01114 A15 2.18542 -0.00003 -0.00137 -0.00076 -0.00213 2.18329 A16 1.26678 0.00012 0.00064 0.00193 0.00258 1.26936 A17 1.37856 0.00013 -0.00421 0.00255 -0.00169 1.37686 A18 2.08582 0.00005 0.00058 0.00242 0.00294 2.08875 A19 1.65260 -0.00001 -0.00312 -0.00102 -0.00411 1.64849 A20 1.24743 -0.00005 -0.00227 -0.00167 -0.00394 1.24349 A21 1.55622 -0.00003 -0.01460 0.00141 -0.01321 1.54301 A22 1.27980 -0.00010 -0.01309 0.00061 -0.01248 1.26732 A23 2.37035 -0.00004 0.00543 -0.00113 0.00427 2.37462 A24 2.64877 -0.00008 0.01163 -0.00207 0.00947 2.65824 A25 0.72682 0.00011 -0.00133 0.00158 0.00027 0.72709 A26 0.78191 0.00013 -0.00459 0.00188 -0.00272 0.77920 A27 0.78083 0.00001 -0.00185 0.00081 -0.00105 0.77978 A28 0.67197 -0.00001 -0.00471 0.00070 -0.00404 0.66793 A29 2.12484 0.00004 0.00010 0.00007 0.00020 2.12504 A30 2.12927 -0.00013 -0.00026 -0.00122 -0.00153 2.12774 A31 0.88329 -0.00001 -0.00724 0.00143 -0.00584 0.87745 A32 1.17733 0.00000 -0.01252 0.00235 -0.01025 1.16708 A33 2.02907 0.00009 0.00015 0.00116 0.00133 2.03039 A34 2.28413 0.00009 -0.00541 0.00118 -0.00427 2.27986 A35 1.90541 0.00001 -0.00465 0.00018 -0.00445 1.90096 A36 1.86058 -0.00001 0.00190 -0.00036 0.00159 1.86218 A37 1.64272 -0.00002 0.01640 -0.00252 0.01392 1.65664 A38 1.98237 0.00000 0.01074 -0.00158 0.00910 1.99147 A39 0.41664 0.00006 -0.00278 0.00110 -0.00170 0.41494 A40 0.45644 0.00010 -0.00495 0.00146 -0.00352 0.45292 A41 0.38309 0.00003 -0.00150 0.00086 -0.00066 0.38243 A42 0.83455 0.00002 0.00069 -0.00089 -0.00018 0.83437 A43 0.93197 0.00002 -0.00035 0.00036 0.00003 0.93200 A44 2.39965 0.00014 0.00030 0.00104 0.00134 2.40098 A45 1.64755 0.00018 -0.00563 0.00605 0.00046 1.64801 A46 0.92968 0.00000 0.00071 -0.00017 0.00058 0.93026 A47 1.66309 0.00019 -0.00444 0.00360 -0.00080 1.66228 A48 1.56673 0.00020 0.00102 0.00472 0.00572 1.57245 A49 2.45261 -0.00009 0.00252 -0.00392 -0.00149 2.45112 A50 2.46309 0.00021 -0.00121 0.00581 0.00461 2.46769 A51 1.67838 -0.00007 -0.00464 -0.00187 -0.00657 1.67181 A52 1.87728 0.00003 0.00018 -0.00116 -0.00099 1.87629 A53 1.92490 -0.00017 -0.00106 -0.00134 -0.00243 1.92247 A54 1.90846 -0.00008 0.00187 -0.00116 0.00077 1.90923 A55 0.72753 0.00011 -0.00127 0.00163 0.00038 0.72791 A56 0.78332 0.00012 -0.00450 0.00187 -0.00263 0.78069 A57 1.65040 0.00001 -0.00302 -0.00069 -0.00367 1.64672 A58 2.37219 -0.00005 0.00554 -0.00099 0.00451 2.37670 A59 0.78133 0.00003 -0.00175 0.00092 -0.00084 0.78049 A60 0.67332 0.00000 -0.00460 0.00068 -0.00396 0.66937 A61 1.24575 -0.00004 -0.00219 -0.00153 -0.00373 1.24203 A62 2.65111 -0.00007 0.01188 -0.00177 0.01003 2.66115 A63 1.26702 0.00012 0.00076 0.00205 0.00282 1.26984 A64 1.55230 -0.00001 -0.01461 0.00194 -0.01269 1.53961 A65 1.37954 0.00013 -0.00405 0.00261 -0.00147 1.37807 A66 1.27554 -0.00007 -0.01313 0.00112 -0.01201 1.26353 A67 2.01160 -0.00001 0.00092 -0.00154 -0.00056 2.01104 A68 2.18544 -0.00004 -0.00144 -0.00081 -0.00226 2.18318 A69 2.08613 0.00005 0.00054 0.00236 0.00284 2.08896 A70 0.41675 0.00005 -0.00276 0.00111 -0.00167 0.41508 A71 0.45704 0.00009 -0.00491 0.00141 -0.00353 0.45351 A72 0.88153 -0.00001 -0.00739 0.00126 -0.00617 0.87537 A73 2.28381 0.00008 -0.00552 0.00116 -0.00440 2.27941 A74 0.38307 0.00002 -0.00150 0.00087 -0.00065 0.38242 A75 1.17544 -0.00001 -0.01270 0.00216 -0.01063 1.16482 A76 1.90492 0.00001 -0.00478 0.00018 -0.00458 1.90034 A77 1.64518 -0.00002 0.01667 -0.00241 0.01430 1.65948 A78 1.85964 0.00000 0.00175 -0.00033 0.00147 1.86111 A79 1.98479 -0.00001 0.01101 -0.00144 0.00951 1.99429 A80 2.12505 0.00004 0.00002 -0.00006 -0.00002 2.12503 A81 2.12873 -0.00011 -0.00012 -0.00088 -0.00105 2.12768 A82 2.02939 0.00008 0.00010 0.00094 0.00106 2.03046 D1 -3.13286 0.00003 -0.01007 -0.00005 -0.01015 3.14018 D2 0.01338 0.00002 -0.01188 -0.00106 -0.01294 0.00044 D3 1.74532 -0.00001 0.00709 -0.00339 0.00369 1.74901 D4 2.00763 0.00005 0.00841 -0.00303 0.00537 2.01300 D5 -1.07170 -0.00010 -0.00943 -0.00297 -0.01241 -1.08411 D6 2.07454 -0.00010 -0.01124 -0.00398 -0.01520 2.05934 D7 -2.47671 -0.00014 0.00773 -0.00630 0.00143 -2.47528 D8 -2.21440 -0.00008 0.00906 -0.00594 0.00311 -2.21129 D9 0.92856 0.00008 -0.00214 0.00164 -0.00050 0.92806 D10 -2.20838 0.00008 -0.00395 0.00063 -0.00329 -2.21167 D11 -0.47645 0.00004 0.01502 -0.00169 0.01334 -0.46311 D12 -0.21414 0.00010 0.01635 -0.00133 0.01502 -0.19912 D13 1.54725 0.00007 -0.01338 0.00319 -0.01019 1.53706 D14 -1.58969 0.00007 -0.01518 0.00218 -0.01298 -1.60267 D15 0.14225 0.00004 0.00378 -0.00014 0.00365 0.14589 D16 0.40455 0.00010 0.00511 0.00021 0.00533 0.40988 D17 2.73998 0.00005 -0.00472 0.00315 -0.00160 2.73838 D18 3.13867 0.00010 -0.00381 0.00341 -0.00041 3.13825 D19 -2.09015 0.00004 -0.02380 0.00723 -0.01661 -2.10676 D20 1.70654 0.00000 -0.02761 0.00505 -0.02253 1.68400 D21 0.44529 0.00006 0.00080 0.00028 0.00110 0.44639 D22 0.84397 0.00011 0.00171 0.00055 0.00228 0.84626 D23 1.89834 0.00006 -0.01827 0.00436 -0.01391 1.88443 D24 -0.58816 0.00001 -0.02208 0.00219 -0.01984 -0.60799 D25 2.04853 -0.00001 0.01024 -0.00191 0.00834 2.05687 D26 2.44721 0.00004 0.01116 -0.00165 0.00952 2.45674 D27 -2.78161 -0.00002 -0.00883 0.00217 -0.00667 -2.78828 D28 1.01508 -0.00006 -0.01264 -0.00001 -0.01260 1.00249 D29 3.10791 0.00002 0.01099 -0.00314 0.00785 3.11577 D30 -2.77659 0.00007 0.01191 -0.00287 0.00904 -2.76755 D31 -1.72222 0.00001 -0.00808 0.00094 -0.00716 -1.72938 D32 2.07447 -0.00003 -0.01189 -0.00123 -0.01308 2.06139 D33 2.25256 0.00010 -0.00930 0.00238 -0.00691 2.24564 D34 3.13656 0.00007 0.00023 0.00153 0.00170 3.13826 D35 0.00137 0.00003 0.00038 0.00098 0.00134 0.00271 D36 1.05640 -0.00002 0.00925 -0.00034 0.00893 1.06532 D37 1.40374 0.00007 0.01296 0.00002 0.01294 1.41669 D38 -0.00020 0.00007 -0.00165 0.00049 -0.00120 -0.00140 D39 -3.13539 0.00003 -0.00150 -0.00006 -0.00156 -3.13695 D40 -2.08036 -0.00002 0.00738 -0.00137 0.00603 -2.07433 D41 -1.73302 0.00007 0.01108 -0.00102 0.01005 -1.72297 D42 2.36998 0.00009 0.00234 0.00096 0.00320 2.37317 D43 -0.76521 0.00004 0.00249 0.00041 0.00284 -0.76238 D44 0.28982 0.00000 0.01136 -0.00091 0.01042 0.30024 D45 0.63716 0.00009 0.01507 -0.00055 0.01444 0.65160 D46 1.85663 -0.00002 0.00719 -0.00076 0.00647 1.86310 D47 -1.27856 -0.00007 0.00734 -0.00131 0.00611 -1.27245 D48 -0.22353 -0.00011 0.01622 -0.00263 0.01370 -0.20984 D49 0.12381 -0.00002 0.01992 -0.00227 0.01771 0.14153 D50 -2.77678 -0.00002 -0.00884 0.00126 -0.00760 -2.78439 D51 -1.71743 0.00001 -0.00809 0.00000 -0.00811 -1.72554 D52 -2.08342 0.00003 -0.02399 0.00560 -0.01843 -2.10185 D53 1.90165 0.00006 -0.01815 0.00397 -0.01418 1.88747 D54 1.01930 -0.00006 -0.01241 -0.00023 -0.01259 1.00671 D55 2.07866 -0.00003 -0.01165 -0.00149 -0.01310 2.06556 D56 1.71266 -0.00001 -0.02756 0.00411 -0.02342 1.68924 D57 -0.58545 0.00002 -0.02171 0.00248 -0.01917 -0.60462 D58 2.05006 -0.00001 0.01012 -0.00238 0.00774 2.05780 D59 3.10942 0.00002 0.01087 -0.00364 0.00723 3.11665 D60 2.74343 0.00004 -0.00504 0.00196 -0.00309 2.74033 D61 0.44532 0.00007 0.00081 0.00033 0.00115 0.44647 D62 2.44895 0.00004 0.01103 -0.00216 0.00888 2.45783 D63 -2.77488 0.00007 0.01178 -0.00342 0.00837 -2.76651 D64 -3.14087 0.00009 -0.00412 0.00218 -0.00195 3.14036 D65 0.84420 0.00012 0.00173 0.00055 0.00230 0.84650 D66 0.60397 -0.00014 0.00635 -0.00195 0.00438 0.60835 D67 -2.61099 0.00014 0.00173 0.00064 0.00237 -2.60862 D68 -1.68219 0.00004 0.00661 0.00015 0.00669 -1.67550 D69 -0.36030 0.00001 -0.01227 0.00114 -0.01115 -0.37146 D70 -2.12122 0.00001 -0.01079 0.00110 -0.00970 -2.13091 D71 1.63227 0.00017 -0.00439 0.00324 -0.00109 1.63118 D72 2.56107 0.00008 0.00049 0.00275 0.00324 2.56430 D73 -2.40023 0.00004 -0.01840 0.00374 -0.01461 -2.41484 D74 2.12204 0.00005 -0.01691 0.00370 -0.01315 2.10889 D75 -2.94029 0.00018 0.00784 -0.00017 0.00769 -2.93260 D76 -2.01149 0.00008 0.01273 -0.00067 0.01201 -1.99948 D77 -0.68961 0.00005 -0.00616 0.00032 -0.00583 -0.69544 D78 -2.45052 0.00006 -0.00468 0.00029 -0.00438 -2.45490 D79 2.75103 0.00014 0.00766 -0.00043 0.00722 2.75825 D80 -2.60336 0.00005 0.01254 -0.00093 0.01155 -2.59181 D81 -1.28147 0.00001 -0.00635 0.00006 -0.00630 -1.28777 D82 -3.04239 0.00002 -0.00486 0.00003 -0.00484 -3.04723 D83 -0.68835 0.00005 -0.00597 0.00045 -0.00553 -0.69388 D84 -1.27911 0.00000 -0.00617 -0.00003 -0.00622 -1.28533 D85 -0.35903 0.00001 -0.01210 0.00127 -0.01085 -0.36988 D86 -2.39997 0.00004 -0.01836 0.00398 -0.01433 -2.41430 D87 -2.45001 0.00006 -0.00463 0.00009 -0.00451 -2.45452 D88 -3.04076 0.00001 -0.00483 -0.00038 -0.00521 -3.04598 D89 -2.12068 0.00002 -0.01076 0.00092 -0.00984 -2.13053 D90 2.12156 0.00004 -0.01702 0.00363 -0.01332 2.10824 D91 -2.94027 0.00019 0.00786 -0.00019 0.00768 -2.93259 D92 2.75216 0.00014 0.00766 -0.00067 0.00698 2.75914 D93 -2.61094 0.00015 0.00173 0.00064 0.00235 -2.60860 D94 1.63130 0.00017 -0.00453 0.00334 -0.00113 1.63017 D95 -2.01055 0.00008 0.01282 -0.00079 0.01198 -1.99856 D96 -2.60130 0.00003 0.01262 -0.00126 0.01128 -2.59002 D97 -1.68122 0.00004 0.00669 0.00004 0.00665 -1.67457 D98 2.56102 0.00007 0.00042 0.00274 0.00317 2.56419 D99 2.02040 0.00002 0.01860 -0.00108 0.01751 2.03791 D100 1.04024 -0.00005 -0.01885 0.00083 -0.01799 1.02224 D101 -0.47586 0.00003 0.01502 -0.00218 0.01285 -0.46301 D102 -0.21359 0.00009 0.01636 -0.00177 0.01459 -0.19900 D103 0.92480 0.00009 -0.00215 0.00181 -0.00035 0.92445 D104 -2.21048 0.00008 -0.00427 -0.00015 -0.00441 -2.21489 D105 0.14202 0.00003 0.00374 -0.00020 0.00356 0.14558 D106 0.40429 0.00009 0.00508 0.00021 0.00530 0.40959 D107 1.54268 0.00008 -0.01343 0.00379 -0.00963 1.53305 D108 -1.59260 0.00007 -0.01555 0.00183 -0.01369 -1.60630 D109 1.74270 0.00000 0.00726 -0.00247 0.00477 1.74748 D110 2.00497 0.00006 0.00860 -0.00207 0.00652 2.01149 D111 -3.13982 0.00005 -0.00991 0.00152 -0.00842 3.13494 D112 0.00808 0.00004 -0.01203 -0.00044 -0.01248 -0.00440 D113 -2.47958 -0.00012 0.00797 -0.00539 0.00259 -2.47699 D114 -2.21731 -0.00006 0.00931 -0.00499 0.00433 -2.21298 D115 -1.07892 -0.00006 -0.00920 -0.00140 -0.01061 -1.08953 D116 2.06898 -0.00008 -0.01132 -0.00337 -0.01467 2.05432 D117 0.29130 0.00001 0.01155 -0.00075 0.01076 0.30206 D118 0.63938 0.00009 0.01536 -0.00031 0.01497 0.65435 D119 2.37047 0.00009 0.00238 0.00113 0.00342 2.37389 D120 -0.76512 0.00006 0.00262 0.00081 0.00337 -0.76175 D121 -0.22163 -0.00011 0.01644 -0.00284 0.01372 -0.20791 D122 0.12646 -0.00003 0.02024 -0.00240 0.01792 0.14438 D123 1.85754 -0.00003 0.00727 -0.00096 0.00637 1.86391 D124 -1.27805 -0.00006 0.00751 -0.00127 0.00633 -1.27173 D125 1.05727 -0.00001 0.00942 -0.00012 0.00930 1.06657 D126 1.40535 0.00007 0.01323 0.00032 0.01350 1.41886 D127 3.13644 0.00007 0.00025 0.00176 0.00195 3.13839 D128 0.00085 0.00004 0.00049 0.00144 0.00191 0.00275 D129 -2.07776 -0.00003 0.00721 -0.00215 0.00508 -2.07268 D130 -1.72968 0.00005 0.01102 -0.00171 0.00929 -1.72039 D131 0.00141 0.00005 -0.00196 -0.00027 -0.00226 -0.00086 D132 -3.13419 0.00002 -0.00172 -0.00059 -0.00231 -3.13649 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.033465 0.001800 NO RMS Displacement 0.006134 0.001200 NO Predicted change in Energy=-1.631228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732292 1.065514 0.255305 2 1 0 0.737375 1.061182 1.340225 3 1 0 1.204417 1.988899 -0.070392 4 6 0 1.514817 -0.109267 -0.272294 5 1 0 1.561500 -0.184997 -1.345501 6 6 0 2.117872 -1.011985 0.471393 7 1 0 2.659481 -1.830725 0.037781 8 1 0 2.090922 -0.973569 1.545121 9 6 0 -0.732156 1.064321 -0.255400 10 1 0 -0.736169 1.058905 -1.340357 11 1 0 -1.205854 1.987456 0.068688 12 6 0 -1.513568 -0.111120 0.272461 13 1 0 -1.556952 -0.188680 1.345679 14 6 0 -2.118877 -1.012440 -0.471151 15 1 0 -2.659642 -1.831696 -0.037474 16 1 0 -2.094723 -0.972180 -1.544893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084941 0.000000 3 H 1.087023 1.751750 0.000000 4 C 1.506923 2.138828 2.130590 0.000000 5 H 2.194070 3.073315 2.545434 1.076888 0.000000 6 C 2.506498 2.637928 3.183275 1.315920 2.072333 7 H 3.485624 3.708636 4.088819 2.090411 2.414012 8 H 2.769001 2.452403 3.488838 2.093302 3.042668 9 C 1.550945 2.169228 2.153924 2.535051 2.830190 10 H 2.168538 3.058898 2.498714 2.751785 2.612777 11 H 2.154347 2.500186 2.414280 3.451748 3.791797 12 C 2.535478 2.753389 3.451821 3.076992 3.475529 13 H 2.828880 2.612685 3.791077 3.472738 4.119127 14 C 3.602055 3.967262 4.495879 3.749533 3.872251 15 H 4.470432 4.669745 5.434058 4.521947 4.715994 16 H 3.922362 4.525400 4.671880 3.923379 3.745315 6 7 8 9 10 6 C 0.000000 7 H 1.073170 0.000000 8 H 1.074753 1.824843 0.000000 9 C 3.600270 4.468831 3.919776 0.000000 10 H 3.964414 4.666869 4.522099 1.084977 0.000000 11 H 4.495106 5.433256 4.670788 1.087014 1.751632 12 C 3.746798 4.519564 3.918652 1.506952 2.138806 13 H 3.866076 4.710119 3.736685 2.194027 3.073262 14 C 4.340326 4.874557 4.667898 2.506488 2.637778 15 H 4.873963 5.319655 5.080242 3.485629 3.708481 16 H 4.670434 5.083740 5.202674 2.768884 2.452104 11 12 13 14 15 11 H 0.000000 12 C 2.130782 0.000000 13 H 2.547459 1.076891 0.000000 14 C 3.181889 1.315955 2.072489 0.000000 15 H 4.087872 2.090438 2.414237 1.073165 0.000000 16 H 3.486141 2.093310 3.042775 1.074768 1.824888 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 -0.759499 1.077511 -0.159999 2 1 0 -0.903461 1.072524 -1.235335 3 1 0 -1.186547 2.000862 0.222979 4 6 0 -1.467366 -0.097334 0.464086 5 1 0 -1.376199 -0.172441 1.534476 6 6 0 -2.160181 -1.000791 -0.195776 7 1 0 -2.641350 -1.819534 0.304057 8 1 0 -2.270966 -0.963007 -1.264136 9 6 0 0.758290 1.077336 0.158979 10 1 0 0.901201 1.072574 1.234493 11 1 0 1.186073 2.000506 -0.223590 12 6 0 1.466333 -0.098042 -0.463970 13 1 0 1.371978 -0.176227 -1.533866 14 6 0 2.162382 -0.998622 0.196492 15 1 0 2.643621 -1.817875 -0.302422 16 1 0 2.275897 -0.957728 1.264467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6744296 2.2129586 1.7958968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9019352402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691647641 A.U. after 10 cycles Convg = 0.4828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177446 0.000661743 0.000184922 2 1 0.000180697 -0.000087214 -0.000028151 3 1 0.000337466 -0.000178773 0.000175965 4 6 0.000485907 -0.000550483 0.000122029 5 1 -0.000038853 -0.000133455 -0.000004404 6 6 -0.000362973 0.000271364 -0.000175720 7 1 0.000208538 -0.000034480 0.000079595 8 1 -0.000004211 0.000055734 -0.000172781 9 6 0.000188455 0.000639128 -0.000282894 10 1 -0.000252150 -0.000083962 0.000038329 11 1 -0.000311296 -0.000180147 -0.000115021 12 6 -0.000413532 -0.000574141 -0.000133449 13 1 -0.000012432 -0.000131281 -0.000001746 14 6 0.000379091 0.000314581 0.000207529 15 1 -0.000208940 -0.000038472 -0.000080093 16 1 0.000001678 0.000049857 0.000185889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661743 RMS 0.000260767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000250627 RMS 0.000052771 Search for a local minimum. Step number 32 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 29 31 32 DE= -2.53D-05 DEPred=-1.63D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.7838D+00 4.2051D-01 Trust test= 1.55D+00 RLast= 1.40D-01 DXMaxT set to 1.06D+00 ITU= 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00064 0.00416 0.00786 0.01523 Eigenvalues --- 0.01572 0.01856 0.01945 0.02714 0.02858 Eigenvalues --- 0.02899 0.03256 0.03866 0.04155 0.04266 Eigenvalues --- 0.04570 0.04960 0.05102 0.05385 0.06182 Eigenvalues --- 0.07333 0.07551 0.07775 0.07990 0.08226 Eigenvalues --- 0.09338 0.09676 0.10651 0.18514 0.21477 Eigenvalues --- 0.22969 0.23578 0.26072 0.26615 0.27534 Eigenvalues --- 0.28491 0.28943 0.29278 0.29804 0.36484 Eigenvalues --- 0.36497 0.51017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-2.05445290D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95018 0.26938 0.06001 -0.27957 Iteration 1 RMS(Cart)= 0.01044884 RMS(Int)= 0.00025566 Iteration 2 RMS(Cart)= 0.00010612 RMS(Int)= 0.00020371 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05024 -0.00008 0.00036 -0.00054 0.00017 2.05041 R2 2.05418 -0.00005 0.00026 -0.00033 -0.00001 2.05417 R3 2.84767 0.00016 -0.00081 0.00166 0.00046 2.84813 R4 2.93086 0.00003 -0.00102 -0.00004 -0.00106 2.92981 R5 4.09794 0.00005 -0.00115 0.00058 -0.00027 4.09767 R6 4.07113 0.00008 -0.00279 0.00159 -0.00119 4.06993 R7 4.79136 0.00014 -0.00024 0.00185 0.00116 4.79252 R8 4.09925 0.00005 -0.00146 -0.00039 -0.00152 4.09773 R9 5.20315 0.00012 0.00717 0.00205 0.00911 5.21227 R10 4.07033 0.00009 -0.00259 0.00216 -0.00044 4.06989 R11 2.03502 0.00001 -0.00010 -0.00024 -0.00035 2.03468 R12 2.48673 -0.00022 0.00079 -0.00074 0.00047 2.48720 R13 4.79055 0.00014 -0.00014 0.00217 0.00162 4.79217 R14 5.20012 0.00014 0.00770 0.00385 0.01144 5.21156 R15 7.08559 0.00001 0.00314 0.01317 0.01624 7.10183 R16 7.41411 0.00001 0.01795 0.02416 0.04251 7.45662 R17 2.02800 0.00006 -0.00045 0.00037 -0.00028 2.02772 R18 2.03099 -0.00008 0.00074 -0.00078 0.00036 2.03135 R19 7.08042 0.00002 0.00281 0.01266 0.01543 7.09585 R20 8.20203 -0.00007 0.02664 0.03406 0.06068 8.26270 R21 9.21046 0.00005 0.02156 0.03545 0.05703 9.26749 R22 8.82584 -0.00009 0.04593 0.04683 0.09247 8.91831 R23 9.21158 0.00005 0.02175 0.03563 0.05742 9.26899 R24 7.40518 0.00002 0.01728 0.02339 0.04107 7.44625 R25 8.82105 -0.00010 0.04554 0.04655 0.09179 8.91284 R26 2.05031 -0.00010 0.00032 -0.00056 0.00009 2.05040 R27 2.05416 -0.00005 0.00025 -0.00031 -0.00002 2.05414 R28 2.84773 0.00016 -0.00070 0.00174 0.00064 2.84837 R29 2.03503 0.00001 -0.00011 -0.00024 -0.00034 2.03468 R30 2.48679 -0.00025 0.00076 -0.00052 0.00066 2.48746 R31 2.02799 0.00006 -0.00045 0.00038 -0.00027 2.02772 R32 2.03102 -0.00008 0.00079 -0.00082 0.00042 2.03143 A1 1.87651 0.00001 0.00006 -0.00038 -0.00029 1.87622 A2 1.92257 -0.00009 -0.00064 -0.00182 -0.00266 1.91991 A3 2.40234 0.00001 -0.00019 -0.00034 -0.00051 2.40183 A4 1.66347 0.00009 -0.00424 0.00034 -0.00374 1.65974 A5 1.90900 -0.00004 0.00164 -0.00005 0.00179 1.91079 A6 1.64710 0.00011 -0.00458 0.00195 -0.00257 1.64453 A7 1.57206 0.00010 0.00089 0.00212 0.00291 1.57497 A8 2.46698 0.00010 -0.00078 0.00191 0.00094 2.46792 A9 2.45037 -0.00004 0.00229 0.00013 0.00225 2.45262 A10 1.67152 -0.00003 -0.00397 -0.00084 -0.00488 1.66664 A11 0.83437 -0.00004 0.00060 -0.00047 0.00018 0.83455 A12 0.93197 -0.00004 -0.00023 -0.00070 -0.00099 0.93098 A13 0.93017 -0.00001 0.00073 -0.00014 0.00065 0.93081 A14 2.01114 0.00000 0.00105 0.00078 0.00166 2.01281 A15 2.18329 0.00001 -0.00144 -0.00140 -0.00270 2.18059 A16 1.26936 -0.00003 0.00081 -0.00188 -0.00107 1.26830 A17 1.37686 -0.00004 -0.00308 -0.00463 -0.00779 1.36907 A18 2.08875 -0.00001 0.00039 0.00062 0.00103 2.08979 A19 1.64849 0.00000 -0.00178 -0.00291 -0.00483 1.64367 A20 1.24349 0.00003 -0.00111 -0.00236 -0.00349 1.24000 A21 1.54301 0.00001 -0.01133 -0.00858 -0.01987 1.52314 A22 1.26732 0.00002 -0.01026 -0.00707 -0.01698 1.25034 A23 2.37462 0.00002 0.00374 0.00452 0.00828 2.38290 A24 2.65824 -0.00002 0.00894 0.00733 0.01605 2.67430 A25 0.72709 -0.00001 -0.00087 -0.00214 -0.00297 0.72412 A26 0.77920 -0.00003 -0.00341 -0.00439 -0.00783 0.77137 A27 0.77978 -0.00004 -0.00135 -0.00278 -0.00410 0.77568 A28 0.66793 -0.00004 -0.00357 -0.00469 -0.00828 0.65965 A29 2.12504 0.00002 0.00000 0.00031 0.00043 2.12547 A30 2.12774 -0.00001 -0.00006 0.00004 -0.00023 2.12751 A31 0.87745 0.00002 -0.00527 -0.00499 -0.01057 0.86689 A32 1.16708 0.00000 -0.00957 -0.00917 -0.01891 1.14817 A33 2.03039 -0.00001 0.00005 -0.00034 -0.00020 2.03020 A34 2.27986 0.00002 -0.00437 -0.00114 -0.00557 2.27429 A35 1.90096 0.00005 -0.00409 0.00078 -0.00320 1.89777 A36 1.86218 0.00006 0.00137 0.00404 0.00556 1.86773 A37 1.65664 0.00001 0.01299 0.00943 0.02239 1.67903 A38 1.99147 -0.00001 0.00859 0.00545 0.01355 2.00503 A39 0.41494 -0.00003 -0.00204 -0.00301 -0.00505 0.40990 A40 0.45292 -0.00003 -0.00376 -0.00397 -0.00779 0.44514 A41 0.38243 -0.00001 -0.00108 -0.00171 -0.00279 0.37964 A42 0.83437 -0.00004 0.00059 -0.00050 0.00016 0.83453 A43 0.93200 -0.00003 -0.00020 -0.00066 -0.00091 0.93109 A44 2.40098 0.00004 0.00015 0.00064 0.00080 2.40178 A45 1.64801 0.00010 -0.00482 0.00127 -0.00348 1.64453 A46 0.93026 -0.00002 0.00067 -0.00020 0.00052 0.93078 A47 1.66228 0.00011 -0.00392 0.00123 -0.00254 1.65974 A48 1.57245 0.00010 0.00080 0.00183 0.00254 1.57500 A49 2.45112 -0.00005 0.00211 -0.00031 0.00163 2.45276 A50 2.46769 0.00009 -0.00095 0.00143 0.00028 2.46797 A51 1.67181 -0.00003 -0.00403 -0.00099 -0.00510 1.66671 A52 1.87629 0.00001 0.00016 -0.00016 0.00003 1.87633 A53 1.92247 -0.00010 -0.00076 -0.00193 -0.00287 1.91959 A54 1.90923 -0.00004 0.00167 -0.00020 0.00167 1.91090 A55 0.72791 -0.00001 -0.00082 -0.00210 -0.00289 0.72502 A56 0.78069 -0.00003 -0.00332 -0.00431 -0.00767 0.77302 A57 1.64672 0.00001 -0.00166 -0.00259 -0.00439 1.64233 A58 2.37670 0.00003 0.00384 0.00464 0.00848 2.38518 A59 0.78049 -0.00003 -0.00126 -0.00268 -0.00392 0.77657 A60 0.66937 -0.00004 -0.00345 -0.00463 -0.00812 0.66124 A61 1.24203 0.00003 -0.00101 -0.00218 -0.00322 1.23881 A62 2.66115 -0.00001 0.00917 0.00762 0.01656 2.67771 A63 1.26984 -0.00002 0.00091 -0.00171 -0.00079 1.26905 A64 1.53961 0.00002 -0.01130 -0.00823 -0.01950 1.52011 A65 1.37807 -0.00004 -0.00293 -0.00442 -0.00745 1.37063 A66 1.26353 0.00003 -0.01026 -0.00676 -0.01667 1.24686 A67 2.01104 0.00001 0.00117 0.00097 0.00198 2.01302 A68 2.18318 0.00001 -0.00150 -0.00145 -0.00282 2.18037 A69 2.08896 -0.00002 0.00034 0.00048 0.00084 2.08980 A70 0.41508 -0.00002 -0.00202 -0.00302 -0.00504 0.41004 A71 0.45351 -0.00003 -0.00372 -0.00395 -0.00772 0.44579 A72 0.87537 0.00002 -0.00541 -0.00517 -0.01088 0.86449 A73 2.27941 0.00002 -0.00447 -0.00125 -0.00577 2.27364 A74 0.38242 0.00000 -0.00109 -0.00171 -0.00279 0.37963 A75 1.16482 0.00001 -0.00973 -0.00938 -0.01927 1.14555 A76 1.90034 0.00005 -0.00420 0.00068 -0.00341 1.89693 A77 1.65948 0.00001 0.01321 0.00962 0.02280 1.68227 A78 1.86111 0.00006 0.00124 0.00391 0.00529 1.86640 A79 1.99429 0.00000 0.00881 0.00563 0.01396 2.00826 A80 2.12503 0.00002 -0.00008 0.00029 0.00033 2.12536 A81 2.12768 0.00000 0.00002 0.00006 -0.00009 2.12759 A82 2.03046 -0.00002 0.00006 -0.00034 -0.00024 2.03022 D1 3.14018 -0.00001 -0.00750 -0.00982 -0.01743 3.12274 D2 0.00044 -0.00002 -0.00908 -0.01069 -0.01979 -0.01935 D3 1.74901 -0.00001 0.00580 0.00158 0.00726 1.75627 D4 2.01300 -0.00002 0.00697 0.00178 0.00849 2.02149 D5 -1.08411 -0.00008 -0.00682 -0.01140 -0.01828 -1.10239 D6 2.05934 -0.00009 -0.00840 -0.01226 -0.02064 2.03870 D7 -2.47528 -0.00008 0.00649 0.00001 0.00641 -2.46887 D8 -2.21129 -0.00008 0.00766 0.00020 0.00765 -2.20364 D9 0.92806 0.00001 -0.00064 -0.00745 -0.00801 0.92005 D10 -2.21167 0.00000 -0.00222 -0.00831 -0.01037 -2.22204 D11 -0.46311 0.00001 0.01267 0.00395 0.01668 -0.44642 D12 -0.19912 0.00000 0.01384 0.00415 0.01792 -0.18120 D13 1.53706 -0.00001 -0.01005 -0.00963 -0.01986 1.51720 D14 -1.60267 -0.00002 -0.01164 -0.01049 -0.02223 -1.62490 D15 0.14589 -0.00001 0.00325 0.00178 0.00483 0.15072 D16 0.40988 -0.00001 0.00442 0.00197 0.00606 0.41595 D17 2.73838 -0.00006 -0.00382 0.00122 -0.00272 2.73567 D18 3.13825 -0.00006 -0.00308 0.00165 -0.00159 3.13666 D19 -2.10676 -0.00004 -0.01927 -0.00880 -0.02809 -2.13485 D20 1.68400 -0.00005 -0.02260 -0.01204 -0.03462 1.64938 D21 0.44639 -0.00004 0.00077 0.00044 0.00105 0.44744 D22 0.84626 -0.00005 0.00151 0.00087 0.00218 0.84844 D23 1.88443 -0.00003 -0.01468 -0.00959 -0.02432 1.86011 D24 -0.60799 -0.00004 -0.01801 -0.01282 -0.03085 -0.63884 D25 2.05687 -0.00003 0.00880 0.00232 0.01096 2.06783 D26 2.45674 -0.00004 0.00954 0.00275 0.01209 2.46882 D27 -2.78828 -0.00001 -0.00665 -0.00771 -0.01441 -2.80269 D28 1.00249 -0.00003 -0.00998 -0.01094 -0.02094 0.98154 D29 3.11577 -0.00006 0.00938 0.00206 0.01136 3.12712 D30 -2.76755 -0.00007 0.01012 0.00249 0.01248 -2.75507 D31 -1.72938 -0.00004 -0.00607 -0.00796 -0.01402 -1.74340 D32 2.06139 -0.00005 -0.00940 -0.01120 -0.02055 2.04084 D33 2.24564 0.00004 -0.00797 -0.00052 -0.00845 2.23719 D34 3.13826 0.00004 0.00019 0.00156 0.00154 3.13980 D35 0.00271 -0.00003 0.00045 0.00009 0.00029 0.00300 D36 1.06532 0.00002 0.00727 0.00451 0.01185 1.07717 D37 1.41669 -0.00001 0.01053 0.00586 0.01625 1.43294 D38 -0.00140 0.00004 -0.00146 0.00067 -0.00091 -0.00231 D39 -3.13695 -0.00003 -0.00120 -0.00081 -0.00217 -3.13912 D40 -2.07433 0.00001 0.00563 0.00361 0.00939 -2.06495 D41 -1.72297 -0.00002 0.00888 0.00496 0.01380 -1.70917 D42 2.37317 0.00005 0.00212 0.00361 0.00554 2.37872 D43 -0.76238 -0.00002 0.00238 0.00213 0.00428 -0.75809 D44 0.30024 0.00003 0.00920 0.00655 0.01584 0.31608 D45 0.65160 0.00000 0.01245 0.00790 0.02025 0.67186 D46 1.86310 0.00006 0.00663 0.00482 0.01193 1.87502 D47 -1.27245 -0.00001 0.00690 0.00334 0.01067 -1.26178 D48 -0.20984 0.00004 0.01372 0.00776 0.02223 -0.18761 D49 0.14153 0.00001 0.01697 0.00911 0.02664 0.16816 D50 -2.78439 -0.00002 -0.00670 -0.00833 -0.01511 -2.79950 D51 -1.72554 -0.00005 -0.00612 -0.00862 -0.01474 -1.74027 D52 -2.10185 -0.00005 -0.01950 -0.01012 -0.02963 -2.13148 D53 1.88747 -0.00003 -0.01459 -0.00974 -0.02441 1.86306 D54 1.00671 -0.00002 -0.00978 -0.01109 -0.02092 0.98579 D55 2.06556 -0.00006 -0.00921 -0.01137 -0.02054 2.04501 D56 1.68924 -0.00005 -0.02259 -0.01287 -0.03544 1.65380 D57 -0.60462 -0.00003 -0.01768 -0.01250 -0.03022 -0.63484 D58 2.05780 -0.00004 0.00868 0.00187 0.01036 2.06816 D59 3.11665 -0.00007 0.00925 0.00158 0.01074 3.12739 D60 2.74033 -0.00007 -0.00413 0.00008 -0.00415 2.73618 D61 0.44647 -0.00005 0.00078 0.00046 0.00107 0.44754 D62 2.45783 -0.00004 0.00943 0.00228 0.01147 2.46929 D63 -2.76651 -0.00007 0.01000 0.00199 0.01184 -2.75466 D64 3.14036 -0.00007 -0.00338 0.00049 -0.00305 3.13731 D65 0.84650 -0.00005 0.00153 0.00087 0.00217 0.84867 D66 0.60835 -0.00005 0.00548 0.00025 0.00568 0.61402 D67 -2.60862 -0.00003 0.00167 0.00182 0.00318 -2.60544 D68 -1.67550 0.00002 0.00541 0.00511 0.01042 -1.66507 D69 -0.37146 -0.00002 -0.01023 -0.00666 -0.01674 -0.38820 D70 -2.13091 -0.00005 -0.00923 -0.00426 -0.01356 -2.14448 D71 1.63118 -0.00003 -0.00343 -0.00248 -0.00617 1.62501 D72 2.56430 0.00002 0.00031 0.00081 0.00107 2.56538 D73 -2.41484 -0.00002 -0.01534 -0.01096 -0.02609 -2.44093 D74 2.10889 -0.00004 -0.01434 -0.00856 -0.02291 2.08597 D75 -2.93260 -0.00005 0.00694 0.00331 0.00992 -2.92268 D76 -1.99948 0.00000 0.01069 0.00659 0.01716 -1.98231 D77 -0.69544 -0.00003 -0.00496 -0.00517 -0.01000 -0.70544 D78 -2.45490 -0.00006 -0.00396 -0.00277 -0.00682 -2.46172 D79 2.75825 -0.00002 0.00696 0.00224 0.00878 2.76704 D80 -2.59181 0.00003 0.01070 0.00553 0.01603 -2.57578 D81 -1.28777 -0.00001 -0.00494 -0.00624 -0.01114 -1.29891 D82 -3.04723 -0.00004 -0.00395 -0.00384 -0.00796 -3.05519 D83 -0.69388 -0.00003 -0.00478 -0.00502 -0.00969 -0.70356 D84 -1.28533 -0.00001 -0.00478 -0.00626 -0.01102 -1.29636 D85 -0.36988 -0.00002 -0.01007 -0.00653 -0.01647 -0.38636 D86 -2.41430 -0.00002 -0.01530 -0.01089 -0.02599 -2.44030 D87 -2.45452 -0.00006 -0.00393 -0.00269 -0.00670 -2.46122 D88 -3.04598 -0.00003 -0.00393 -0.00393 -0.00804 -3.05402 D89 -2.13053 -0.00004 -0.00921 -0.00420 -0.01349 -2.14402 D90 2.10824 -0.00005 -0.01444 -0.00857 -0.02301 2.08523 D91 -2.93259 -0.00005 0.00696 0.00334 0.00996 -2.92263 D92 2.75914 -0.00003 0.00696 0.00211 0.00863 2.76776 D93 -2.60860 -0.00004 0.00167 0.00184 0.00317 -2.60542 D94 1.63017 -0.00004 -0.00355 -0.00253 -0.00635 1.62382 D95 -1.99856 0.00000 0.01079 0.00666 0.01731 -1.98125 D96 -2.59002 0.00002 0.01079 0.00542 0.01597 -2.57405 D97 -1.67457 0.00002 0.00550 0.00515 0.01052 -1.66405 D98 2.56419 0.00001 0.00027 0.00079 0.00100 2.56520 D99 2.03791 0.00005 0.01535 0.01127 0.02689 2.06480 D100 1.02224 -0.00005 -0.01552 -0.01088 -0.02648 0.99577 D101 -0.46301 0.00001 0.01267 0.00364 0.01635 -0.44666 D102 -0.19900 0.00000 0.01385 0.00385 0.01761 -0.18139 D103 0.92445 0.00001 -0.00060 -0.00735 -0.00789 0.91657 D104 -2.21489 0.00000 -0.00251 -0.00898 -0.01133 -2.22622 D105 0.14558 -0.00001 0.00321 0.00174 0.00476 0.15034 D106 0.40959 -0.00001 0.00439 0.00195 0.00602 0.41562 D107 1.53305 0.00000 -0.01006 -0.00925 -0.01948 1.51357 D108 -1.60630 -0.00002 -0.01197 -0.01088 -0.02292 -1.62921 D109 1.74748 0.00000 0.00598 0.00233 0.00819 1.75566 D110 2.01149 -0.00001 0.00716 0.00254 0.00945 2.02094 D111 3.13494 0.00000 -0.00729 -0.00866 -0.01605 3.11889 D112 -0.00440 -0.00001 -0.00920 -0.01029 -0.01949 -0.02390 D113 -2.47699 -0.00007 0.00674 0.00086 0.00753 -2.46947 D114 -2.21298 -0.00007 0.00791 0.00107 0.00879 -2.20419 D115 -1.08953 -0.00007 -0.00653 -0.01013 -0.01671 -1.10624 D116 2.05432 -0.00008 -0.00844 -0.01175 -0.02015 2.03416 D117 0.30206 0.00003 0.00936 0.00671 0.01616 0.31823 D118 0.65435 0.00000 0.01270 0.00813 0.02073 0.67508 D119 2.37389 0.00006 0.00216 0.00359 0.00557 2.37946 D120 -0.76175 -0.00002 0.00248 0.00227 0.00454 -0.75721 D121 -0.20791 0.00003 0.01390 0.00771 0.02240 -0.18551 D122 0.14438 0.00001 0.01724 0.00912 0.02697 0.17134 D123 1.86391 0.00006 0.00670 0.00459 0.01181 1.87573 D124 -1.27173 -0.00001 0.00702 0.00326 0.01078 -1.26095 D125 1.06657 0.00002 0.00742 0.00476 0.01223 1.07880 D126 1.41886 0.00000 0.01076 0.00617 0.01680 1.43565 D127 3.13839 0.00005 0.00022 0.00164 0.00164 3.14004 D128 0.00275 -0.00002 0.00054 0.00031 0.00061 0.00336 D129 -2.07268 0.00001 0.00543 0.00306 0.00865 -2.06403 D130 -1.72039 -0.00002 0.00877 0.00448 0.01321 -1.70718 D131 -0.00086 0.00003 -0.00177 -0.00006 -0.00194 -0.00280 D132 -3.13649 -0.00004 -0.00145 -0.00138 -0.00298 -3.13947 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.057753 0.001800 NO RMS Displacement 0.010484 0.001200 NO Predicted change in Energy=-1.065050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732962 1.062094 0.252524 2 1 0 0.741182 1.061597 1.337522 3 1 0 1.205339 1.983802 -0.077510 4 6 0 1.512821 -0.117257 -0.269492 5 1 0 1.544727 -0.210154 -1.341708 6 6 0 2.132125 -1.003328 0.481266 7 1 0 2.672586 -1.826369 0.054785 8 1 0 2.121079 -0.945341 1.554589 9 6 0 -0.732694 1.060969 -0.252996 10 1 0 -0.740875 1.059533 -1.337991 11 1 0 -1.206292 1.982282 0.076335 12 6 0 -1.511131 -0.119229 0.269593 13 1 0 -1.540155 -0.213820 1.341746 14 6 0 -2.133117 -1.003794 -0.480967 15 1 0 -2.672537 -1.827387 -0.054241 16 1 0 -2.125284 -0.943980 -1.554262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085030 0.000000 3 H 1.087018 1.751634 0.000000 4 C 1.507166 2.137199 2.132100 0.000000 5 H 2.195257 3.072672 2.554765 1.076705 0.000000 6 C 2.505185 2.632834 3.177123 1.316168 2.073016 7 H 3.484891 3.703523 4.085060 2.090759 2.415451 8 H 2.766232 2.445206 3.475947 2.093555 3.043224 9 C 1.550386 2.168423 2.153692 2.535907 2.826251 10 H 2.168395 3.058573 2.496164 2.757837 2.614593 11 H 2.153717 2.496179 2.416534 3.452714 3.792852 12 C 2.536093 2.758212 3.452887 3.071628 3.455839 13 H 2.825141 2.613657 3.792304 3.453415 4.088696 14 C 3.608367 3.979239 4.498200 3.758129 3.859699 15 H 4.476676 4.683664 5.437244 4.526377 4.696629 16 H 3.931714 4.538874 4.673944 3.945873 3.748688 6 7 8 9 10 6 C 0.000000 7 H 1.073024 0.000000 8 H 1.074945 1.824769 0.000000 9 C 3.606612 4.475196 3.928951 0.000000 10 H 3.977338 4.681876 4.536223 1.085027 0.000000 11 H 4.496984 5.436174 4.672003 1.087002 1.751684 12 C 3.754963 4.523710 3.940383 1.507292 2.137078 13 H 3.853490 4.690817 3.739660 2.195514 3.072665 14 C 4.372435 4.904941 4.716470 2.505275 2.632518 15 H 4.904143 5.346235 5.132747 3.484981 3.703193 16 H 4.719368 5.136847 5.262752 2.766301 2.444878 11 12 13 14 15 11 H 0.000000 12 C 2.132282 0.000000 13 H 2.556481 1.076709 0.000000 14 C 3.175884 1.316307 2.073149 0.000000 15 H 4.084177 2.090822 2.415505 1.073021 0.000000 16 H 3.473672 2.093763 3.043414 1.074988 1.824817 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 -0.760480 1.074683 -0.153721 2 1 0 -0.912670 1.073402 -1.228024 3 1 0 -1.185373 1.996408 0.235505 4 6 0 -1.463477 -0.104655 0.467975 5 1 0 -1.352703 -0.196798 1.534995 6 6 0 -2.176477 -0.991553 -0.193343 7 1 0 -2.655077 -1.814538 0.301650 8 1 0 -2.308055 -0.934332 -1.258669 9 6 0 0.759315 1.074602 0.152744 10 1 0 0.911467 1.073949 1.227050 11 1 0 1.184487 1.995898 -0.237145 12 6 0 1.462139 -0.105609 -0.467796 13 1 0 1.348621 -0.200957 -1.534250 14 6 0 2.178755 -0.989346 0.194121 15 1 0 2.657206 -1.812994 -0.299906 16 1 0 2.313448 -0.928764 1.258916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224090 2.1955709 1.7886658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8119125400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691656062 A.U. after 10 cycles Convg = 0.2077D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217126 0.000526476 0.000427677 2 1 0.000154552 0.000074714 -0.000043007 3 1 0.000397213 -0.000250252 0.000062201 4 6 0.000676080 -0.000482810 0.000515638 5 1 -0.000083347 -0.000179445 -0.000070602 6 6 -0.000443158 0.000412141 -0.000307875 7 1 0.000259933 -0.000103234 0.000004028 8 1 -0.000081778 0.000000500 -0.000310017 9 6 0.000212476 0.000445115 -0.000421783 10 1 -0.000158844 0.000104563 0.000042421 11 1 -0.000407066 -0.000247075 -0.000049080 12 6 -0.000775736 -0.000526254 -0.000654564 13 1 0.000098139 -0.000180456 0.000060160 14 6 0.000546233 0.000506798 0.000404424 15 1 -0.000275221 -0.000099424 -0.000006748 16 1 0.000097649 -0.000001356 0.000347126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775736 RMS 0.000334815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000453501 RMS 0.000070778 Search for a local minimum. Step number 33 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 30 31 32 33 DE= -8.42D-06 DEPred=-1.07D-05 R= 7.91D-01 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.7838D+00 7.7907D-01 Trust test= 7.91D-01 RLast= 2.60D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00021 0.00061 0.00431 0.00787 0.01483 Eigenvalues --- 0.01553 0.01833 0.01932 0.02692 0.02816 Eigenvalues --- 0.02876 0.03268 0.03846 0.03985 0.04265 Eigenvalues --- 0.04565 0.04872 0.04971 0.05354 0.05954 Eigenvalues --- 0.07179 0.07336 0.07660 0.08035 0.08116 Eigenvalues --- 0.09524 0.09723 0.10642 0.16988 0.21521 Eigenvalues --- 0.22987 0.23412 0.26115 0.26390 0.27359 Eigenvalues --- 0.28377 0.28626 0.29170 0.29760 0.36484 Eigenvalues --- 0.36597 0.46101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.83115279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48131 -0.31666 -0.40746 -0.08689 0.32969 Iteration 1 RMS(Cart)= 0.00085729 RMS(Int)= 0.00019851 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00019851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05041 -0.00010 -0.00027 0.00035 -0.00030 2.05011 R2 2.05417 -0.00007 -0.00030 0.00028 -0.00009 2.05408 R3 2.84813 0.00014 0.00120 0.00034 0.00185 2.84998 R4 2.92981 0.00004 0.00045 -0.00017 0.00033 2.93013 R5 4.09767 0.00000 0.00111 0.00122 0.00203 4.09970 R6 4.06993 0.00010 0.00321 0.00042 0.00362 4.07356 R7 4.79252 0.00015 0.00035 -0.00002 0.00079 4.79332 R8 4.09773 0.00000 0.00072 0.00104 0.00143 4.09915 R9 5.21227 0.00017 -0.00460 0.00592 0.00143 5.21369 R10 4.06989 0.00010 0.00344 0.00055 0.00401 4.07390 R11 2.03468 0.00008 -0.00009 0.00030 0.00021 2.03488 R12 2.48720 -0.00036 -0.00067 0.00030 -0.00070 2.48650 R13 4.79217 0.00015 0.00049 0.00002 0.00095 4.79311 R14 5.21156 0.00016 -0.00383 0.00633 0.00262 5.21418 R15 7.10183 0.00001 0.00258 -0.00466 -0.00198 7.09986 R16 7.45662 0.00000 -0.00208 -0.00277 -0.00519 7.45143 R17 2.02772 0.00012 0.00031 0.00003 0.00053 2.02825 R18 2.03135 -0.00015 -0.00062 0.00028 -0.00073 2.03062 R19 7.09585 0.00006 0.00249 -0.00447 -0.00189 7.09396 R20 8.26270 -0.00010 -0.00332 -0.00140 -0.00473 8.25797 R21 9.26749 0.00007 0.00064 -0.00118 -0.00059 9.26689 R22 8.91831 -0.00018 -0.01018 0.00200 -0.00796 8.91035 R23 9.26899 0.00008 0.00061 -0.00118 -0.00064 9.26835 R24 7.44625 0.00004 -0.00213 -0.00253 -0.00500 7.44125 R25 8.91284 -0.00019 -0.01011 0.00198 -0.00788 8.90495 R26 2.05040 -0.00009 -0.00028 0.00032 -0.00031 2.05010 R27 2.05414 -0.00005 -0.00029 0.00031 -0.00003 2.05410 R28 2.84837 0.00012 0.00117 0.00029 0.00177 2.85014 R29 2.03468 0.00007 -0.00009 0.00027 0.00018 2.03487 R30 2.48746 -0.00045 -0.00053 -0.00018 -0.00104 2.48642 R31 2.02772 0.00012 0.00033 0.00002 0.00054 2.02825 R32 2.03143 -0.00017 -0.00065 0.00024 -0.00082 2.03061 A1 1.87622 -0.00003 -0.00036 -0.00030 -0.00071 1.87552 A2 1.91991 0.00000 -0.00069 0.00023 -0.00028 1.91963 A3 2.40183 0.00000 -0.00008 0.00045 0.00037 2.40220 A4 1.65974 0.00002 0.00320 -0.00218 0.00085 1.66058 A5 1.91079 -0.00008 -0.00105 -0.00090 -0.00214 1.90865 A6 1.64453 0.00006 0.00469 -0.00233 0.00229 1.64682 A7 1.57497 0.00014 0.00100 0.00294 0.00402 1.57898 A8 2.46792 0.00009 0.00210 0.00092 0.00321 2.47113 A9 2.45262 -0.00004 -0.00190 0.00033 -0.00135 2.45127 A10 1.66664 0.00000 0.00184 -0.00246 -0.00054 1.66610 A11 0.83455 -0.00006 -0.00068 -0.00014 -0.00090 0.83365 A12 0.93098 -0.00001 -0.00016 0.00014 -0.00001 0.93098 A13 0.93081 -0.00005 -0.00050 -0.00025 -0.00083 0.92998 A14 2.01281 -0.00001 -0.00049 0.00085 0.00048 2.01329 A15 2.18059 0.00003 0.00016 -0.00032 -0.00027 2.18032 A16 1.26830 -0.00007 -0.00113 0.00145 0.00033 1.26863 A17 1.36907 -0.00008 0.00008 0.00043 0.00062 1.36969 A18 2.08979 -0.00002 0.00032 -0.00054 -0.00021 2.08958 A19 1.64367 -0.00002 -0.00029 0.00084 0.00067 1.64434 A20 1.24000 0.00001 -0.00048 0.00141 0.00092 1.24093 A21 1.52314 0.00002 0.00342 -0.00227 0.00114 1.52427 A22 1.25034 0.00004 0.00349 -0.00217 0.00100 1.25134 A23 2.38290 0.00004 -0.00049 -0.00003 -0.00053 2.38236 A24 2.67430 0.00003 -0.00267 0.00148 -0.00095 2.67335 A25 0.72412 -0.00005 -0.00022 0.00068 0.00042 0.72454 A26 0.77137 -0.00007 0.00035 0.00020 0.00058 0.77195 A27 0.77568 -0.00002 -0.00033 0.00064 0.00029 0.77597 A28 0.65965 -0.00002 0.00015 0.00038 0.00057 0.66022 A29 2.12547 0.00002 0.00020 0.00063 0.00073 2.12620 A30 2.12751 0.00000 -0.00017 -0.00042 -0.00037 2.12714 A31 0.86689 0.00001 0.00112 -0.00054 0.00087 0.86775 A32 1.14817 0.00000 0.00204 -0.00136 0.00086 1.14903 A33 2.03020 -0.00002 -0.00003 -0.00021 -0.00036 2.02984 A34 2.27429 0.00001 0.00237 -0.00004 0.00240 2.27669 A35 1.89777 0.00006 0.00301 -0.00053 0.00237 1.90014 A36 1.86773 0.00007 0.00106 0.00101 0.00191 1.86965 A37 1.67903 -0.00001 -0.00416 0.00249 -0.00167 1.67736 A38 2.00503 -0.00003 -0.00334 0.00149 -0.00139 2.00364 A39 0.40990 -0.00005 0.00003 -0.00004 0.00000 0.40990 A40 0.44514 -0.00006 0.00070 -0.00040 0.00037 0.44551 A41 0.37964 -0.00001 0.00000 0.00002 0.00003 0.37967 A42 0.83453 -0.00006 -0.00068 -0.00014 -0.00090 0.83363 A43 0.93109 -0.00001 -0.00015 0.00014 0.00001 0.93110 A44 2.40178 -0.00001 0.00032 0.00065 0.00097 2.40275 A45 1.64453 0.00006 0.00442 -0.00246 0.00188 1.64641 A46 0.93078 -0.00004 -0.00049 -0.00023 -0.00081 0.92998 A47 1.65974 0.00001 0.00355 -0.00202 0.00136 1.66110 A48 1.57500 0.00013 0.00088 0.00287 0.00381 1.57881 A49 2.45276 -0.00003 -0.00205 0.00027 -0.00156 2.45120 A50 2.46797 0.00009 0.00190 0.00084 0.00293 2.47090 A51 1.66671 0.00001 0.00179 -0.00246 -0.00058 1.66613 A52 1.87633 -0.00005 -0.00030 -0.00031 -0.00066 1.87566 A53 1.91959 0.00001 -0.00067 0.00030 -0.00020 1.91939 A54 1.91090 -0.00008 -0.00117 -0.00098 -0.00235 1.90856 A55 0.72502 -0.00004 -0.00024 0.00073 0.00047 0.72549 A56 0.77302 -0.00006 0.00032 0.00024 0.00061 0.77363 A57 1.64233 -0.00003 -0.00016 0.00087 0.00083 1.64316 A58 2.38518 0.00006 -0.00049 0.00005 -0.00044 2.38474 A59 0.77657 -0.00002 -0.00033 0.00063 0.00028 0.77686 A60 0.66124 -0.00002 0.00010 0.00034 0.00051 0.66175 A61 1.23881 0.00001 -0.00044 0.00140 0.00097 1.23978 A62 2.67771 0.00004 -0.00265 0.00152 -0.00086 2.67684 A63 1.26905 -0.00007 -0.00110 0.00152 0.00042 1.26948 A64 1.52011 0.00001 0.00365 -0.00228 0.00135 1.52146 A65 1.37063 -0.00008 0.00009 0.00048 0.00068 1.37131 A66 1.24686 0.00003 0.00371 -0.00218 0.00121 1.24807 A67 2.01302 -0.00002 -0.00045 0.00087 0.00052 2.01354 A68 2.18037 0.00004 0.00016 -0.00026 -0.00020 2.18017 A69 2.08980 -0.00002 0.00027 -0.00061 -0.00032 2.08947 A70 0.41004 -0.00004 0.00002 0.00002 0.00005 0.41009 A71 0.44579 -0.00005 0.00068 -0.00033 0.00042 0.44621 A72 0.86449 0.00002 0.00110 -0.00054 0.00085 0.86534 A73 2.27364 0.00002 0.00237 0.00002 0.00247 2.27611 A74 0.37963 -0.00001 0.00001 0.00002 0.00004 0.37967 A75 1.14555 0.00001 0.00202 -0.00135 0.00085 1.14639 A76 1.89693 0.00006 0.00303 -0.00053 0.00240 1.89933 A77 1.68227 -0.00001 -0.00421 0.00252 -0.00169 1.68058 A78 1.86640 0.00007 0.00109 0.00100 0.00193 1.86832 A79 2.00826 -0.00002 -0.00337 0.00151 -0.00140 2.00686 A80 2.12536 0.00003 0.00022 0.00059 0.00071 2.12608 A81 2.12759 0.00001 -0.00015 -0.00039 -0.00037 2.12723 A82 2.03022 -0.00004 -0.00007 -0.00019 -0.00034 2.02988 D1 3.12274 -0.00001 0.00016 0.00114 0.00141 3.12415 D2 -0.01935 0.00000 0.00066 0.00061 0.00130 -0.01805 D3 1.75627 0.00001 -0.00341 0.00338 0.00008 1.75635 D4 2.02149 -0.00001 -0.00407 0.00387 0.00004 2.02153 D5 -1.10239 -0.00010 -0.00133 0.00037 -0.00090 -1.10329 D6 2.03870 -0.00009 -0.00083 -0.00015 -0.00100 2.03770 D7 -2.46887 -0.00008 -0.00490 0.00262 -0.00222 -2.47109 D8 -2.20364 -0.00010 -0.00556 0.00311 -0.00226 -2.20591 D9 0.92005 -0.00001 -0.00272 0.00479 0.00196 0.92202 D10 -2.22204 0.00000 -0.00222 0.00426 0.00186 -2.22019 D11 -0.44642 0.00001 -0.00630 0.00703 0.00064 -0.44579 D12 -0.18120 -0.00001 -0.00696 0.00752 0.00060 -0.18060 D13 1.51720 -0.00005 0.00227 -0.00127 0.00117 1.51837 D14 -1.62490 -0.00004 0.00277 -0.00180 0.00107 -1.62383 D15 0.15072 -0.00003 -0.00130 0.00097 -0.00015 0.15057 D16 0.41595 -0.00004 -0.00196 0.00146 -0.00019 0.41576 D17 2.73567 -0.00012 0.00335 -0.00495 -0.00149 2.73418 D18 3.13666 -0.00012 0.00310 -0.00485 -0.00160 3.13506 D19 -2.13485 -0.00008 0.00898 -0.00926 -0.00027 -2.13512 D20 1.64938 -0.00007 0.00928 -0.00966 -0.00045 1.64894 D21 0.44744 -0.00006 -0.00030 0.00002 -0.00014 0.44730 D22 0.84844 -0.00007 -0.00056 0.00013 -0.00026 0.84818 D23 1.86011 -0.00003 0.00532 -0.00429 0.00108 1.86119 D24 -0.63884 -0.00002 0.00562 -0.00469 0.00090 -0.63794 D25 2.06783 -0.00003 -0.00474 0.00471 0.00013 2.06796 D26 2.46882 -0.00003 -0.00499 0.00481 0.00002 2.46884 D27 -2.80269 0.00001 0.00089 0.00040 0.00135 -2.80134 D28 0.98154 0.00002 0.00119 0.00000 0.00117 0.98272 D29 3.12712 -0.00008 -0.00535 0.00457 -0.00069 3.12643 D30 -2.75507 -0.00008 -0.00561 0.00467 -0.00080 -2.75587 D31 -1.74340 -0.00005 0.00027 0.00026 0.00053 -1.74287 D32 2.04084 -0.00003 0.00057 -0.00014 0.00035 2.04119 D33 2.23719 -0.00001 0.00508 -0.00498 0.00005 2.23724 D34 3.13980 0.00002 0.00071 0.00169 0.00260 -3.14078 D35 0.00300 -0.00003 -0.00022 0.00083 0.00084 0.00383 D36 1.07717 0.00002 -0.00255 0.00227 -0.00036 1.07681 D37 1.43294 -0.00005 -0.00400 0.00334 -0.00054 1.43240 D38 -0.00231 0.00003 0.00123 0.00114 0.00249 0.00018 D39 -3.13912 -0.00002 0.00030 0.00028 0.00073 -3.13839 D40 -2.06495 0.00003 -0.00203 0.00173 -0.00047 -2.06541 D41 -1.70917 -0.00003 -0.00348 0.00280 -0.00065 -1.70982 D42 2.37872 0.00002 0.00044 0.00197 0.00264 2.38135 D43 -0.75809 -0.00003 -0.00049 0.00111 0.00087 -0.75722 D44 0.31608 0.00002 -0.00282 0.00256 -0.00032 0.31576 D45 0.67186 -0.00005 -0.00427 0.00363 -0.00051 0.67135 D46 1.87502 0.00006 -0.00163 0.00531 0.00320 1.87822 D47 -1.26178 0.00001 -0.00257 0.00445 0.00144 -1.26035 D48 -0.18761 0.00005 -0.00489 0.00589 0.00024 -0.18737 D49 0.16816 -0.00001 -0.00634 0.00696 0.00006 0.16822 D50 -2.79950 0.00000 0.00049 0.00023 0.00081 -2.79869 D51 -1.74027 -0.00005 -0.00013 0.00009 -0.00003 -1.74030 D52 -2.13148 -0.00008 0.00829 -0.00959 -0.00130 -2.13278 D53 1.86306 -0.00004 0.00514 -0.00433 0.00087 1.86393 D54 0.98579 0.00002 0.00095 -0.00015 0.00082 0.98661 D55 2.04501 -0.00003 0.00033 -0.00029 -0.00002 2.04499 D56 1.65380 -0.00007 0.00876 -0.00997 -0.00129 1.65251 D57 -0.63484 -0.00002 0.00560 -0.00471 0.00088 -0.63396 D58 2.06816 -0.00003 -0.00495 0.00450 -0.00026 2.06790 D59 3.12739 -0.00009 -0.00557 0.00436 -0.00110 3.12629 D60 2.73618 -0.00012 0.00286 -0.00532 -0.00237 2.73381 D61 0.44754 -0.00008 -0.00030 -0.00006 -0.00020 0.44733 D62 2.46929 -0.00004 -0.00522 0.00462 -0.00037 2.46892 D63 -2.75466 -0.00009 -0.00585 0.00449 -0.00121 -2.75588 D64 3.13731 -0.00012 0.00258 -0.00520 -0.00249 3.13483 D65 0.84867 -0.00008 -0.00058 0.00007 -0.00032 0.84835 D66 0.61402 0.00002 -0.00359 0.00325 -0.00026 0.61376 D67 -2.60544 -0.00007 -0.00022 0.00033 0.00039 -2.60505 D68 -1.66507 0.00001 -0.00104 0.00081 -0.00011 -1.66519 D69 -0.38820 0.00000 0.00351 -0.00293 0.00044 -0.38776 D70 -2.14448 -0.00004 0.00387 -0.00341 0.00053 -2.14395 D71 1.62501 -0.00007 0.00130 -0.00113 0.00038 1.62539 D72 2.56538 0.00001 0.00048 -0.00065 -0.00013 2.56525 D73 -2.44093 0.00000 0.00503 -0.00438 0.00043 -2.44051 D74 2.08597 -0.00004 0.00540 -0.00487 0.00052 2.08649 D75 -2.92268 -0.00011 -0.00292 0.00261 -0.00001 -2.92269 D76 -1.98231 -0.00003 -0.00375 0.00309 -0.00051 -1.98283 D77 -0.70544 -0.00004 0.00080 -0.00064 0.00004 -0.70540 D78 -2.46172 -0.00008 0.00117 -0.00113 0.00013 -2.46159 D79 2.76704 -0.00007 -0.00349 0.00372 0.00062 2.76766 D80 -2.57578 0.00001 -0.00431 0.00420 0.00012 -2.57566 D81 -1.29891 -0.00001 0.00024 0.00047 0.00067 -1.29823 D82 -3.05519 -0.00005 0.00060 -0.00002 0.00076 -3.05443 D83 -0.70356 -0.00004 0.00078 -0.00063 0.00004 -0.70353 D84 -1.29636 0.00000 0.00011 0.00042 0.00052 -1.29584 D85 -0.38636 -0.00001 0.00348 -0.00296 0.00040 -0.38596 D86 -2.44030 0.00000 0.00507 -0.00441 0.00044 -2.43986 D87 -2.46122 -0.00007 0.00116 -0.00121 0.00003 -2.46120 D88 -3.05402 -0.00004 0.00049 -0.00016 0.00051 -3.05351 D89 -2.14402 -0.00004 0.00386 -0.00354 0.00039 -2.14363 D90 2.08523 -0.00003 0.00545 -0.00500 0.00043 2.08566 D91 -2.92263 -0.00012 -0.00293 0.00249 -0.00012 -2.92275 D92 2.76776 -0.00008 -0.00360 0.00354 0.00036 2.76813 D93 -2.60542 -0.00009 -0.00023 0.00016 0.00024 -2.60518 D94 1.62382 -0.00008 0.00136 -0.00130 0.00028 1.62410 D95 -1.98125 -0.00003 -0.00380 0.00310 -0.00054 -1.98179 D96 -2.57405 0.00001 -0.00447 0.00416 -0.00005 -2.57410 D97 -1.66405 0.00001 -0.00110 0.00077 -0.00018 -1.66423 D98 2.56520 0.00001 0.00049 -0.00068 -0.00013 2.56506 D99 2.06480 0.00003 -0.00437 0.00405 -0.00055 2.06425 D100 0.99577 -0.00001 0.00474 -0.00404 0.00075 0.99651 D101 -0.44666 0.00000 -0.00652 0.00695 0.00035 -0.44631 D102 -0.18139 -0.00001 -0.00717 0.00744 0.00032 -0.18106 D103 0.91657 -0.00002 -0.00268 0.00472 0.00196 0.91852 D104 -2.22622 -0.00001 -0.00246 0.00408 0.00145 -2.22477 D105 0.15034 -0.00002 -0.00130 0.00101 -0.00012 0.15023 D106 0.41562 -0.00004 -0.00195 0.00151 -0.00015 0.41547 D107 1.51357 -0.00004 0.00254 -0.00121 0.00149 1.51506 D108 -1.62921 -0.00004 0.00276 -0.00185 0.00098 -1.62823 D109 1.75566 0.00002 -0.00305 0.00365 0.00071 1.75637 D110 2.02094 0.00000 -0.00370 0.00415 0.00068 2.02162 D111 3.11889 0.00000 0.00079 0.00143 0.00232 3.12121 D112 -0.02390 0.00000 0.00101 0.00079 0.00181 -0.02208 D113 -2.46947 -0.00008 -0.00453 0.00286 -0.00162 -2.47109 D114 -2.20419 -0.00010 -0.00518 0.00335 -0.00165 -2.20584 D115 -1.10624 -0.00010 -0.00069 0.00063 -0.00001 -1.10625 D116 2.03416 -0.00010 -0.00047 -0.00001 -0.00052 2.03364 D117 0.31823 0.00002 -0.00283 0.00256 -0.00032 0.31791 D118 0.67508 -0.00003 -0.00429 0.00372 -0.00043 0.67465 D119 2.37946 0.00004 0.00042 0.00209 0.00274 2.38220 D120 -0.75721 -0.00002 -0.00044 0.00118 0.00098 -0.75623 D121 -0.18551 0.00004 -0.00504 0.00574 -0.00010 -0.18561 D122 0.17134 -0.00001 -0.00649 0.00690 -0.00021 0.17113 D123 1.87573 0.00006 -0.00178 0.00526 0.00295 1.87868 D124 -1.26095 0.00000 -0.00265 0.00435 0.00119 -1.25975 D125 1.07880 0.00002 -0.00251 0.00233 -0.00025 1.07855 D126 1.43565 -0.00003 -0.00396 0.00349 -0.00036 1.43529 D127 3.14004 0.00004 0.00075 0.00185 0.00281 -3.14034 D128 0.00336 -0.00002 -0.00012 0.00094 0.00105 0.00441 D129 -2.06403 0.00003 -0.00228 0.00167 -0.00078 -2.06481 D130 -1.70718 -0.00003 -0.00373 0.00283 -0.00089 -1.70807 D131 -0.00280 0.00004 0.00098 0.00119 0.00228 -0.00051 D132 -3.13947 -0.00002 0.00011 0.00028 0.00052 -3.13895 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.000857 0.001200 YES Predicted change in Energy=-3.452221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732970 1.062902 0.252679 2 1 0 0.741918 1.062213 1.337516 3 1 0 1.208227 1.983275 -0.076788 4 6 0 1.512927 -0.117338 -0.270013 5 1 0 1.545695 -0.209971 -1.342335 6 6 0 2.131070 -1.003801 0.480592 7 1 0 2.673642 -1.826118 0.054692 8 1 0 2.118507 -0.946347 1.553541 9 6 0 -0.732692 1.061763 -0.253352 10 1 0 -0.742077 1.060502 -1.338176 11 1 0 -1.209062 1.981623 0.075987 12 6 0 -1.511122 -0.119320 0.269951 13 1 0 -1.541265 -0.213478 1.342207 14 6 0 -2.131923 -1.004214 -0.480236 15 1 0 -2.673531 -1.826970 -0.053952 16 1 0 -2.122548 -0.945102 -1.553121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084873 0.000000 3 H 1.086970 1.751015 0.000000 4 C 1.508146 2.137742 2.131373 0.000000 5 H 2.196542 3.073452 2.554569 1.076814 0.000000 6 C 2.505572 2.632960 3.175679 1.315798 2.072653 7 H 3.485949 3.704005 4.083651 2.091082 2.415757 8 H 2.765690 2.444582 3.474086 2.092686 3.042444 9 C 1.550560 2.169178 2.155813 2.536407 2.827408 10 H 2.169468 3.059668 2.499259 2.759225 2.616871 11 H 2.155634 2.498618 2.422113 3.454646 3.795182 12 C 2.536513 2.758968 3.454851 3.071879 3.457139 13 H 2.826369 2.615403 3.794599 3.454936 4.090977 14 C 3.608012 3.979108 4.499385 3.757083 3.859910 15 H 4.477682 4.684960 5.439351 4.527246 4.698562 16 H 3.930265 4.537649 4.674293 3.943126 3.747113 6 7 8 9 10 6 C 0.000000 7 H 1.073303 0.000000 8 H 1.074560 1.824478 0.000000 9 C 3.606433 4.476367 3.927685 0.000000 10 H 3.977969 4.683993 4.535683 1.084866 0.000000 11 H 4.498105 5.438266 4.672141 1.086985 1.751114 12 C 3.753963 4.524571 3.937739 1.508229 2.137635 13 H 3.853964 4.692946 3.738408 2.196779 3.073464 14 C 4.369931 4.904602 4.712298 2.505510 2.632639 15 H 4.903829 5.348277 5.130611 3.485885 3.703680 16 H 4.715156 5.134655 5.257176 2.765611 2.444248 11 12 13 14 15 11 H 0.000000 12 C 2.131390 0.000000 13 H 2.555805 1.076804 0.000000 14 C 3.174316 1.315755 2.072544 0.000000 15 H 4.082516 2.090975 2.415501 1.073306 0.000000 16 H 3.471912 2.092689 3.042382 1.074553 1.824495 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 -0.760396 1.075450 -0.154230 2 1 0 -0.912901 1.073936 -1.228329 3 1 0 -1.188327 1.995869 0.234625 4 6 0 -1.463660 -0.104727 0.467949 5 1 0 -1.354111 -0.196563 1.535232 6 6 0 -2.175281 -0.992022 -0.193587 7 1 0 -2.656253 -1.814248 0.300972 8 1 0 -2.304922 -0.935375 -1.258793 9 6 0 0.759364 1.075319 0.153286 10 1 0 0.912302 1.074884 1.227317 11 1 0 1.187452 1.995134 -0.236865 12 6 0 1.462271 -0.105826 -0.467659 13 1 0 1.350226 -0.200782 -1.534400 14 6 0 2.177397 -0.989887 0.194339 15 1 0 2.658226 -1.812734 -0.299333 16 1 0 2.310129 -0.929967 1.258978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7179320 2.1966305 1.7890083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8012294010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691663324 A.U. after 8 cycles Convg = 0.8744D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090591 0.000118162 0.000000315 2 1 0.000034553 0.000004160 0.000048360 3 1 0.000112692 -0.000096293 -0.000023616 4 6 0.000205667 -0.000043826 0.000332135 5 1 -0.000096428 -0.000052474 0.000006734 6 6 -0.000009094 0.000044139 -0.000263675 7 1 0.000042424 0.000014037 0.000025509 8 1 -0.000057105 -0.000003859 -0.000004597 9 6 -0.000102181 0.000102400 0.000042448 10 1 -0.000009467 0.000029111 -0.000046331 11 1 -0.000127240 -0.000100142 0.000006071 12 6 -0.000235249 0.000053648 -0.000338290 13 1 0.000135320 -0.000047494 -0.000001491 14 6 0.000004532 -0.000027567 0.000252305 15 1 -0.000057667 0.000016789 -0.000036606 16 1 0.000068653 -0.000010792 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338290 RMS 0.000112906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000115133 RMS 0.000019677 Search for a local minimum. Step number 34 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 30 31 32 33 34 DE= -7.26D-06 DEPred=-3.45D-06 R= 2.10D+00 SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.7838D+00 7.1278D-02 Trust test= 2.10D+00 RLast= 2.38D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00019 0.00063 0.00431 0.00994 0.01381 Eigenvalues --- 0.01550 0.01923 0.02033 0.02693 0.02780 Eigenvalues --- 0.02874 0.02974 0.03349 0.03850 0.04267 Eigenvalues --- 0.04405 0.04568 0.04986 0.05386 0.06001 Eigenvalues --- 0.07340 0.07401 0.07658 0.08036 0.08184 Eigenvalues --- 0.09580 0.09722 0.10648 0.16923 0.21538 Eigenvalues --- 0.22974 0.23480 0.26149 0.26442 0.27392 Eigenvalues --- 0.28385 0.28680 0.29178 0.29703 0.36484 Eigenvalues --- 0.36602 0.44773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.91785978D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57803 -0.55747 -0.09738 -0.00091 0.07774 Iteration 1 RMS(Cart)= 0.00258858 RMS(Int)= 0.00001185 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05011 0.00000 0.00010 0.00005 0.00016 2.05028 R2 2.05408 -0.00004 0.00007 -0.00016 -0.00009 2.05398 R3 2.84998 -0.00001 0.00050 -0.00012 0.00037 2.85035 R4 2.93013 0.00003 0.00024 0.00028 0.00052 2.93066 R5 4.09970 0.00001 0.00154 -0.00037 0.00117 4.10087 R6 4.07356 0.00004 0.00086 0.00083 0.00170 4.07525 R7 4.79332 0.00003 0.00083 0.00025 0.00108 4.79439 R8 4.09915 0.00001 0.00134 -0.00034 0.00100 4.10016 R9 5.21369 0.00004 0.00406 -0.00004 0.00401 5.21771 R10 4.07390 0.00004 0.00098 0.00075 0.00174 4.07564 R11 2.03488 -0.00001 0.00013 -0.00017 -0.00004 2.03484 R12 2.48650 -0.00012 0.00026 -0.00047 -0.00021 2.48629 R13 4.79311 0.00004 0.00092 0.00036 0.00128 4.79439 R14 5.21418 0.00004 0.00452 0.00003 0.00454 5.21872 R15 7.09986 0.00002 0.00454 0.00198 0.00652 7.10638 R16 7.45143 0.00001 0.00914 0.00377 0.01292 7.46434 R17 2.02825 -0.00002 0.00011 -0.00019 -0.00008 2.02817 R18 2.03062 0.00001 0.00007 0.00009 0.00017 2.03079 R19 7.09396 0.00001 0.00459 0.00184 0.00644 7.10040 R20 8.25797 -0.00001 0.01278 0.00478 0.01756 8.27553 R21 9.26689 0.00003 0.01393 0.00410 0.01803 9.28493 R22 8.91035 -0.00004 0.01793 0.00627 0.02419 8.93454 R23 9.26835 0.00002 0.01396 0.00398 0.01794 9.28630 R24 7.44125 0.00000 0.00917 0.00360 0.01278 7.45403 R25 8.90495 -0.00003 0.01788 0.00631 0.02419 8.92914 R26 2.05010 0.00001 0.00008 0.00005 0.00015 2.05025 R27 2.05410 -0.00004 0.00009 -0.00017 -0.00009 2.05401 R28 2.85014 -0.00002 0.00045 -0.00015 0.00028 2.85042 R29 2.03487 0.00000 0.00012 -0.00014 -0.00002 2.03484 R30 2.48642 -0.00008 0.00006 -0.00005 0.00002 2.48644 R31 2.02825 -0.00002 0.00011 -0.00019 -0.00007 2.02818 R32 2.03061 0.00002 0.00005 0.00013 0.00019 2.03080 A1 1.87552 -0.00001 -0.00021 0.00001 -0.00021 1.87531 A2 1.91963 0.00000 -0.00040 -0.00016 -0.00057 1.91906 A3 2.40220 -0.00001 0.00040 -0.00030 0.00011 2.40231 A4 1.66058 -0.00001 -0.00049 -0.00027 -0.00075 1.65983 A5 1.90865 -0.00002 -0.00087 0.00002 -0.00083 1.90782 A6 1.64682 0.00001 -0.00059 0.00033 -0.00025 1.64657 A7 1.57898 0.00005 0.00192 0.00058 0.00247 1.58146 A8 2.47113 0.00002 0.00068 0.00039 0.00107 2.47220 A9 2.45127 -0.00001 0.00022 -0.00008 0.00014 2.45141 A10 1.66610 0.00001 -0.00081 -0.00022 -0.00104 1.66506 A11 0.83365 -0.00002 -0.00029 -0.00008 -0.00037 0.83329 A12 0.93098 0.00000 -0.00025 -0.00008 -0.00033 0.93065 A13 0.92998 -0.00003 -0.00041 -0.00016 -0.00057 0.92941 A14 2.01329 -0.00002 0.00020 -0.00044 -0.00024 2.01305 A15 2.18032 0.00002 0.00001 0.00042 0.00043 2.18075 A16 1.26863 -0.00001 -0.00032 -0.00013 -0.00044 1.26819 A17 1.36969 -0.00001 -0.00147 -0.00041 -0.00187 1.36782 A18 2.08958 -0.00001 -0.00021 0.00003 -0.00019 2.08939 A19 1.64434 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0.00375 0.00099 0.00474 1.68210 A38 2.00364 -0.00001 0.00217 0.00066 0.00282 2.00647 A39 0.40990 -0.00001 -0.00111 -0.00037 -0.00148 0.40842 A40 0.44551 -0.00001 -0.00152 -0.00050 -0.00202 0.44349 A41 0.37967 0.00000 -0.00065 -0.00019 -0.00084 0.37883 A42 0.83363 -0.00002 -0.00029 -0.00006 -0.00035 0.83328 A43 0.93110 -0.00001 -0.00025 -0.00010 -0.00036 0.93075 A44 2.40275 -0.00002 0.00061 -0.00033 0.00028 2.40304 A45 1.64641 0.00002 -0.00072 0.00039 -0.00032 1.64609 A46 0.92998 -0.00003 -0.00039 -0.00016 -0.00056 0.92942 A47 1.66110 -0.00002 -0.00032 -0.00031 -0.00062 1.66048 A48 1.57881 0.00005 0.00185 0.00062 0.00245 1.58126 A49 2.45120 -0.00001 0.00014 -0.00010 0.00003 2.45123 A50 2.47090 0.00002 0.00059 0.00043 0.00102 2.47192 A51 1.66613 0.00001 -0.00083 -0.00026 -0.00109 1.66504 A52 1.87566 -0.00001 -0.00020 0.00000 -0.00021 1.87545 A53 1.91939 0.00002 -0.00034 -0.00014 -0.00049 1.91890 A54 1.90856 -0.00002 -0.00095 0.00002 -0.00091 1.90765 A55 0.72549 -0.00002 -0.00055 -0.00028 -0.00083 0.72465 A56 0.77363 -0.00002 -0.00144 -0.00049 -0.00193 0.77169 A57 1.64316 -0.00003 -0.00115 -0.00118 -0.00232 1.64084 A58 2.38474 0.00002 0.00206 0.00103 0.00309 2.38783 A59 0.77686 -0.00001 -0.00063 -0.00021 -0.00084 0.77602 A60 0.66175 -0.00001 -0.00129 -0.00039 -0.00169 0.66006 A61 1.23978 -0.00002 -0.00072 -0.00115 -0.00187 1.23791 A62 2.67684 0.00001 0.00322 0.00130 0.00451 2.68136 A63 1.26948 -0.00002 -0.00026 -0.00016 -0.00042 1.26906 A64 1.52146 -0.00001 -0.00371 -0.00186 -0.00557 1.51589 A65 1.37131 -0.00002 -0.00143 -0.00045 -0.00188 1.36943 A66 1.24807 -0.00002 -0.00311 -0.00168 -0.00479 1.24328 A67 2.01354 -0.00002 0.00021 -0.00054 -0.00032 2.01322 A68 2.18017 0.00002 0.00004 0.00045 0.00050 2.18066 A69 2.08947 0.00000 -0.00025 0.00009 -0.00018 2.08930 A70 0.41009 -0.00002 -0.00108 -0.00042 -0.00150 0.40859 A71 0.44621 -0.00001 -0.00149 -0.00056 -0.00205 0.44416 A72 0.86534 0.00000 -0.00223 -0.00098 -0.00322 0.86212 A73 2.27611 0.00001 -0.00005 -0.00068 -0.00073 2.27538 A74 0.37967 0.00000 -0.00064 -0.00019 -0.00083 0.37884 A75 1.14639 -0.00001 -0.00363 -0.00125 -0.00489 1.14151 A76 1.89933 0.00003 0.00066 -0.00024 0.00043 1.89976 A77 1.68058 -0.00002 0.00378 0.00095 0.00473 1.68531 A78 1.86832 0.00002 0.00186 -0.00008 0.00178 1.87010 A79 2.00686 -0.00002 0.00220 0.00063 0.00282 2.00968 A80 2.12608 0.00002 0.00054 -0.00007 0.00050 2.12657 A81 2.12723 -0.00002 -0.00026 0.00001 -0.00026 2.12697 A82 2.02988 0.00000 -0.00028 0.00005 -0.00024 2.02964 D1 3.12415 -0.00001 -0.00253 -0.00221 -0.00474 3.11941 D2 -0.01805 -0.00001 -0.00274 -0.00195 -0.00470 -0.02275 D3 1.75635 0.00000 0.00212 -0.00019 0.00192 1.75827 D4 2.02153 0.00001 0.00224 -0.00021 0.00203 2.02356 D5 -1.10329 -0.00003 -0.00354 -0.00227 -0.00582 -1.10911 D6 2.03770 -0.00003 -0.00375 -0.00202 -0.00578 2.03192 D7 -2.47109 -0.00002 0.00111 -0.00026 0.00084 -2.47025 D8 -2.20591 -0.00002 0.00123 -0.00027 0.00094 -2.20496 D9 0.92202 0.00001 -0.00110 -0.00126 -0.00236 0.91965 D10 -2.22019 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0.00002 -0.00281 -0.00098 -0.00379 0.97893 D29 3.12643 -0.00001 0.00204 0.00015 0.00220 3.12863 D30 -2.75587 0.00000 0.00216 0.00017 0.00234 -2.75354 D31 -1.74287 -0.00001 -0.00245 -0.00140 -0.00385 -1.74671 D32 2.04119 0.00001 -0.00291 -0.00098 -0.00388 2.03731 D33 2.23724 -0.00001 -0.00194 -0.00031 -0.00226 2.23498 D34 -3.14078 0.00001 0.00137 -0.00006 0.00130 -3.13949 D35 0.00383 0.00002 0.00026 0.00058 0.00083 0.00466 D36 1.07681 0.00001 0.00235 0.00104 0.00339 1.08020 D37 1.43240 0.00000 0.00278 0.00098 0.00375 1.43615 D38 0.00018 0.00002 0.00116 0.00020 0.00134 0.00152 D39 -3.13839 0.00002 0.00004 0.00084 0.00088 -3.13752 D40 -2.06541 0.00002 0.00214 0.00130 0.00344 -2.06197 D41 -1.70982 0.00000 0.00256 0.00125 0.00380 -1.70602 D42 2.38135 0.00000 0.00174 -0.00025 0.00147 2.38283 D43 -0.75722 0.00000 0.00062 0.00039 0.00101 -0.75622 D44 0.31576 0.00000 0.00272 0.00085 0.00357 0.31933 D45 0.67135 -0.00002 0.00315 0.00079 0.00393 0.67528 D46 1.87822 -0.00001 0.00273 -0.00066 0.00207 1.88030 D47 -1.26035 -0.00001 0.00161 -0.00002 0.00161 -1.25874 D48 -0.18737 -0.00001 0.00371 0.00044 0.00417 -0.18320 D49 0.16822 -0.00002 0.00414 0.00038 0.00453 0.17275 D50 -2.79869 0.00000 -0.00250 -0.00142 -0.00393 -2.80261 D51 -1.74030 -0.00001 -0.00260 -0.00139 -0.00399 -1.74429 D52 -2.13278 -0.00003 -0.00722 -0.00167 -0.00891 -2.14169 D53 1.86393 -0.00002 -0.00459 -0.00179 -0.00639 1.85754 D54 0.98661 0.00002 -0.00293 -0.00114 -0.00407 0.98254 D55 2.04499 0.00001 -0.00303 -0.00110 -0.00413 2.04086 D56 1.65251 -0.00001 -0.00765 -0.00139 -0.00905 1.64346 D57 -0.63396 0.00000 -0.00502 -0.00151 -0.00653 -0.64050 D58 2.06790 0.00000 0.00197 0.00016 0.00213 2.07003 D59 3.12629 -0.00001 0.00187 0.00019 0.00206 3.12835 D60 2.73381 -0.00003 -0.00275 -0.00009 -0.00286 2.73095 D61 0.44733 -0.00002 -0.00012 -0.00022 -0.00034 0.44699 D62 2.46892 0.00001 0.00208 0.00014 0.00223 2.47115 D63 -2.75588 0.00000 0.00198 0.00017 0.00216 -2.75371 D64 3.13483 -0.00002 -0.00264 -0.00011 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-0.00398 -0.00043 -0.00442 0.99210 D101 -0.44631 0.00002 0.00345 0.00080 0.00423 -0.44208 D102 -0.18106 0.00002 0.00358 0.00079 0.00435 -0.17671 D103 0.91852 0.00001 -0.00117 -0.00126 -0.00245 0.91607 D104 -2.22477 0.00002 -0.00148 -0.00088 -0.00237 -2.22714 D105 0.15023 -0.00001 0.00064 0.00008 0.00072 0.15094 D106 0.41547 -0.00001 0.00076 0.00007 0.00084 0.41631 D107 1.51506 -0.00003 -0.00399 -0.00198 -0.00597 1.50909 D108 -1.62823 -0.00001 -0.00430 -0.00160 -0.00589 -1.63412 D109 1.75637 0.00000 0.00236 -0.00021 0.00214 1.75851 D110 2.02162 0.00000 0.00249 -0.00022 0.00226 2.02388 D111 3.12121 -0.00002 -0.00227 -0.00227 -0.00455 3.11666 D112 -0.02208 0.00000 -0.00258 -0.00189 -0.00447 -0.02655 D113 -2.47109 -0.00002 0.00134 -0.00028 0.00105 -2.47004 D114 -2.20584 -0.00002 0.00147 -0.00029 0.00117 -2.20467 D115 -1.10625 -0.00004 -0.00329 -0.00234 -0.00564 -1.11189 D116 2.03364 -0.00003 -0.00360 -0.00196 -0.00556 2.02808 D117 0.31791 0.00000 0.00274 0.00079 0.00353 0.32144 D118 0.67465 -0.00002 0.00321 0.00066 0.00386 0.67851 D119 2.38220 0.00000 0.00177 -0.00032 0.00145 2.38365 D120 -0.75623 0.00000 0.00067 0.00029 0.00096 -0.75527 D121 -0.18561 -0.00001 0.00359 0.00033 0.00393 -0.18168 D122 0.17113 -0.00003 0.00406 0.00020 0.00427 0.17539 D123 1.87868 -0.00001 0.00262 -0.00077 0.00185 1.88053 D124 -1.25975 -0.00001 0.00152 -0.00016 0.00137 -1.25839 D125 1.07855 0.00001 0.00241 0.00105 0.00346 1.08201 D126 1.43529 -0.00001 0.00288 0.00092 0.00379 1.43908 D127 -3.14034 0.00001 0.00145 -0.00005 0.00138 -3.13896 D128 0.00441 0.00002 0.00035 0.00056 0.00089 0.00530 D129 -2.06481 0.00003 0.00209 0.00145 0.00354 -2.06127 D130 -1.70807 0.00001 0.00256 0.00132 0.00387 -1.70419 D131 -0.00051 0.00003 0.00112 0.00035 0.00146 0.00095 D132 -3.13895 0.00003 0.00002 0.00096 0.00097 -3.13798 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014819 0.001800 NO RMS Displacement 0.002590 0.001200 NO Predicted change in Energy=-1.591526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733162 1.062264 0.252530 2 1 0 0.742698 1.062811 1.337447 3 1 0 1.209753 1.981497 -0.078028 4 6 0 1.512879 -0.119119 -0.268492 5 1 0 1.541417 -0.215859 -1.340551 6 6 0 2.135341 -1.001853 0.482743 7 1 0 2.678401 -1.824429 0.058072 8 1 0 2.126337 -0.940618 1.555609 9 6 0 -0.732883 1.061183 -0.253244 10 1 0 -0.742992 1.061343 -1.338143 11 1 0 -1.210545 1.979849 0.077395 12 6 0 -1.511028 -0.121019 0.268385 13 1 0 -1.536874 -0.219213 1.340379 14 6 0 -2.136202 -1.002336 -0.482402 15 1 0 -2.678338 -1.825306 -0.057300 16 1 0 -2.130390 -0.939577 -1.555207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084959 0.000000 3 H 1.086920 1.750912 0.000000 4 C 1.508340 2.137563 2.130903 0.000000 5 H 2.196539 3.073210 2.555844 1.076793 0.000000 6 C 2.505930 2.633023 3.173571 1.315687 2.072423 7 H 3.486368 3.704038 4.081730 2.091212 2.415859 8 H 2.765952 2.444541 3.470972 2.092496 3.042228 9 C 1.550837 2.169709 2.156736 2.537083 2.825865 10 H 2.170085 3.060402 2.499557 2.761629 2.617207 11 H 2.156532 2.498769 2.425283 3.455769 3.795392 12 C 2.537084 2.761091 3.455896 3.071197 3.451824 13 H 2.824652 2.615347 3.794596 3.449562 4.082068 14 C 3.610533 3.983058 4.501354 3.760535 3.857441 15 H 4.480222 4.689352 5.441454 4.530118 4.695039 16 H 3.933854 4.542206 4.676675 3.949961 3.748602 6 7 8 9 10 6 C 0.000000 7 H 1.073261 0.000000 8 H 1.074650 1.824422 0.000000 9 C 3.608948 4.478898 3.931195 0.000000 10 H 3.982111 4.688605 4.540341 1.084946 0.000000 11 H 4.499979 5.440294 4.674294 1.086936 1.751002 12 C 3.757369 4.527377 3.944504 1.508379 2.137473 13 H 3.851394 4.689304 3.739769 2.196691 3.073199 14 C 4.379222 4.914097 4.725097 2.505979 2.632888 15 H 4.913372 5.357981 5.144809 3.486404 3.703899 16 H 4.727957 5.148796 5.272277 2.766076 2.444519 11 12 13 14 15 11 H 0.000000 12 C 2.130825 0.000000 13 H 2.556852 1.076792 0.000000 14 C 3.172325 1.315768 2.072440 0.000000 15 H 4.080658 2.091239 2.415778 1.073267 0.000000 16 H 3.469086 2.092639 3.042302 1.074655 1.824414 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 -0.760742 1.074913 -0.153139 2 1 0 -0.915128 1.074653 -1.227058 3 1 0 -1.189380 1.994187 0.237502 4 6 0 -1.463251 -0.106416 0.468175 5 1 0 -1.348266 -0.202375 1.534502 6 6 0 -2.180033 -0.989971 -0.192574 7 1 0 -2.661065 -1.812463 0.301396 8 1 0 -2.314468 -0.929525 -1.257067 9 6 0 0.759729 1.074829 0.152251 10 1 0 0.914680 1.075796 1.226075 11 1 0 1.188461 1.993453 -0.239857 12 6 0 1.461829 -0.107427 -0.467856 13 1 0 1.344286 -0.206403 -1.533628 14 6 0 2.182157 -0.987923 0.193279 15 1 0 2.663071 -1.810977 -0.299880 16 1 0 2.319681 -0.924373 1.257202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7297794 2.1911681 1.7861647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7528573007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691665605 A.U. after 9 cycles Convg = 0.4189D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055429 -0.000038454 0.000083794 2 1 -0.000029872 0.000029615 -0.000000650 3 1 -0.000002210 -0.000011666 -0.000060753 4 6 0.000006206 0.000002522 0.000111753 5 1 -0.000048206 -0.000018630 -0.000021490 6 6 0.000033083 0.000047942 0.000008983 7 1 0.000006619 -0.000010926 -0.000023468 8 1 -0.000028951 -0.000011741 -0.000050080 9 6 -0.000062323 -0.000046751 -0.000043534 10 1 0.000062284 0.000049553 0.000000878 11 1 -0.000009491 -0.000010597 0.000039045 12 6 -0.000123451 -0.000030527 -0.000200967 13 1 0.000077099 -0.000020482 0.000018884 14 6 0.000033355 0.000082592 0.000060252 15 1 -0.000013386 -0.000004722 0.000020856 16 1 0.000043814 -0.000007727 0.000056499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200967 RMS 0.000053462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083955 RMS 0.000012116 Search for a local minimum. Step number 35 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 30 31 32 33 34 35 DE= -2.28D-06 DEPred=-1.59D-06 R= 1.43D+00 SS= 1.41D+00 RLast= 6.78D-02 DXNew= 1.7838D+00 2.0346D-01 Trust test= 1.43D+00 RLast= 6.78D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00017 0.00062 0.00432 0.00874 0.01277 Eigenvalues --- 0.01545 0.01798 0.01922 0.02631 0.02705 Eigenvalues --- 0.02868 0.03348 0.03673 0.03848 0.04260 Eigenvalues --- 0.04274 0.04573 0.04980 0.05413 0.05947 Eigenvalues --- 0.07339 0.07379 0.07643 0.08037 0.08320 Eigenvalues --- 0.09669 0.09774 0.10647 0.16777 0.21562 Eigenvalues --- 0.22957 0.23570 0.26084 0.26456 0.27373 Eigenvalues --- 0.28364 0.28813 0.29400 0.29847 0.36484 Eigenvalues --- 0.36656 0.42752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.16407913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46600 -0.50243 0.11467 -0.12688 0.04865 Iteration 1 RMS(Cart)= 0.00257808 RMS(Int)= 0.00001531 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05028 0.00000 0.00003 0.00003 0.00008 2.05035 R2 2.05398 0.00000 -0.00007 0.00009 0.00002 2.05401 R3 2.85035 -0.00002 0.00019 -0.00018 -0.00002 2.85033 R4 2.93066 0.00001 0.00027 -0.00016 0.00011 2.93077 R5 4.10087 -0.00002 0.00047 -0.00005 0.00044 4.10131 R6 4.07525 0.00001 0.00043 -0.00019 0.00024 4.07550 R7 4.79439 0.00001 0.00079 -0.00058 0.00019 4.79458 R8 4.10016 -0.00001 0.00038 0.00006 0.00046 4.10062 R9 5.21771 0.00001 0.00248 0.00188 0.00436 5.22206 R10 4.07564 0.00000 0.00046 -0.00023 0.00023 4.07587 R11 2.03484 0.00002 -0.00003 0.00011 0.00008 2.03493 R12 2.48629 -0.00003 -0.00013 0.00025 0.00016 2.48645 R13 4.79439 0.00000 0.00090 -0.00064 0.00024 4.79463 R14 5.21872 0.00000 0.00275 0.00170 0.00445 5.22317 R15 7.10638 -0.00001 0.00461 -0.00223 0.00240 7.10878 R16 7.46434 -0.00002 0.00901 0.00047 0.00950 7.47385 R17 2.02817 0.00001 -0.00001 0.00007 0.00004 2.02821 R18 2.03079 -0.00004 0.00004 -0.00002 0.00004 2.03084 R19 7.10040 0.00001 0.00455 -0.00200 0.00256 7.10296 R20 8.27553 0.00000 0.01210 0.00068 0.01277 8.28831 R21 9.28493 0.00001 0.01217 -0.00084 0.01133 9.29625 R22 8.93454 -0.00002 0.01677 0.00401 0.02076 8.95531 R23 9.28630 0.00001 0.01215 -0.00085 0.01129 9.29759 R24 7.45403 0.00001 0.00892 0.00079 0.00973 7.46376 R25 8.92914 -0.00003 0.01675 0.00405 0.02078 8.94992 R26 2.05025 0.00001 0.00003 0.00003 0.00007 2.05032 R27 2.05401 0.00000 -0.00007 0.00010 0.00003 2.05404 R28 2.85042 -0.00002 0.00017 -0.00019 -0.00005 2.85037 R29 2.03484 0.00002 -0.00002 0.00010 0.00008 2.03492 R30 2.48644 -0.00008 0.00000 -0.00007 -0.00004 2.48640 R31 2.02818 0.00001 -0.00001 0.00006 0.00004 2.02822 R32 2.03080 -0.00003 0.00005 -0.00003 0.00004 2.03084 A1 1.87531 -0.00001 -0.00003 0.00005 0.00002 1.87533 A2 1.91906 0.00003 -0.00036 0.00032 -0.00004 1.91902 A3 2.40231 -0.00001 0.00001 0.00013 0.00014 2.40244 A4 1.65983 -0.00002 -0.00057 -0.00117 -0.00174 1.65809 A5 1.90782 0.00000 -0.00022 -0.00017 -0.00039 1.90743 A6 1.64657 -0.00003 -0.00047 -0.00138 -0.00185 1.64472 A7 1.58146 0.00000 0.00093 0.00103 0.00196 1.58342 A8 2.47220 -0.00001 0.00020 0.00020 0.00038 2.47258 A9 2.45141 0.00000 0.00034 0.00002 0.00035 2.45176 A10 1.66506 0.00001 -0.00053 -0.00135 -0.00187 1.66318 A11 0.83329 0.00000 -0.00011 0.00005 -0.00006 0.83323 A12 0.93065 0.00001 -0.00023 0.00018 -0.00005 0.93060 A13 0.92941 -0.00001 -0.00022 0.00002 -0.00020 0.92922 A14 2.01305 -0.00001 0.00004 0.00003 0.00005 2.01310 A15 2.18075 0.00000 0.00010 -0.00008 0.00004 2.18079 A16 1.26819 -0.00001 -0.00043 0.00074 0.00031 1.26850 A17 1.36782 -0.00001 -0.00142 0.00007 -0.00135 1.36647 A18 2.08939 0.00000 -0.00014 0.00005 -0.00009 2.08930 A19 1.64210 -0.00001 -0.00125 -0.00059 -0.00185 1.64025 A20 1.23918 -0.00001 -0.00093 -0.00037 -0.00130 1.23788 A21 1.51876 -0.00001 -0.00352 -0.00233 -0.00585 1.51291 A22 1.24661 0.00000 -0.00296 -0.00216 -0.00510 1.24151 A23 2.38544 0.00001 0.00189 0.00054 0.00243 2.38788 A24 2.67791 0.00002 0.00295 0.00144 0.00438 2.68229 A25 0.72374 -0.00001 -0.00063 0.00028 -0.00035 0.72339 A26 0.77008 -0.00002 -0.00137 -0.00015 -0.00153 0.76855 A27 0.77519 0.00001 -0.00065 0.00038 -0.00027 0.77492 A28 0.65864 0.00001 -0.00121 0.00007 -0.00113 0.65751 A29 2.12666 0.00000 0.00021 -0.00009 0.00013 2.12680 A30 2.12685 0.00000 -0.00007 0.00001 -0.00007 2.12678 A31 0.86454 -0.00001 -0.00207 -0.00077 -0.00285 0.86168 A32 1.14415 -0.00001 -0.00329 -0.00109 -0.00438 1.13977 A33 2.02967 0.00000 -0.00015 0.00008 -0.00006 2.02961 A34 2.27594 -0.00001 -0.00067 -0.00112 -0.00178 2.27415 A35 1.90052 0.00000 0.00006 -0.00127 -0.00121 1.89932 A36 1.87136 0.00000 0.00109 -0.00034 0.00075 1.87211 A37 1.68210 0.00000 0.00334 0.00219 0.00553 1.68763 A38 2.00647 -0.00001 0.00198 0.00155 0.00352 2.00999 A39 0.40842 -0.00001 -0.00100 -0.00004 -0.00103 0.40739 A40 0.44349 -0.00001 -0.00139 -0.00046 -0.00185 0.44163 A41 0.37883 0.00000 -0.00058 0.00000 -0.00057 0.37826 A42 0.83328 0.00000 -0.00011 0.00006 -0.00005 0.83323 A43 0.93075 0.00000 -0.00024 0.00017 -0.00008 0.93067 A44 2.40304 -0.00002 0.00009 0.00003 0.00012 2.40315 A45 1.64609 -0.00002 -0.00051 -0.00131 -0.00182 1.64427 A46 0.92942 -0.00001 -0.00022 0.00003 -0.00019 0.92923 A47 1.66048 -0.00004 -0.00050 -0.00128 -0.00177 1.65871 A48 1.58126 0.00000 0.00092 0.00105 0.00197 1.58323 A49 2.45123 0.00001 0.00027 0.00007 0.00034 2.45157 A50 2.47192 -0.00001 0.00016 0.00023 0.00038 2.47230 A51 1.66504 0.00001 -0.00057 -0.00132 -0.00188 1.66316 A52 1.87545 -0.00001 -0.00002 -0.00001 -0.00003 1.87542 A53 1.91890 0.00004 -0.00033 0.00038 0.00004 1.91894 A54 1.90765 0.00000 -0.00025 -0.00016 -0.00040 1.90724 A55 0.72465 -0.00001 -0.00065 0.00029 -0.00036 0.72429 A56 0.77169 -0.00001 -0.00139 -0.00014 -0.00154 0.77015 A57 1.64084 -0.00002 -0.00128 -0.00066 -0.00194 1.63889 A58 2.38783 0.00001 0.00190 0.00056 0.00246 2.39029 A59 0.77602 0.00000 -0.00067 0.00034 -0.00032 0.77569 A60 0.66006 0.00000 -0.00125 0.00004 -0.00121 0.65886 A61 1.23791 -0.00002 -0.00098 -0.00042 -0.00139 1.23652 A62 2.68136 0.00002 0.00294 0.00139 0.00433 2.68568 A63 1.26906 -0.00001 -0.00041 0.00074 0.00033 1.26939 A64 1.51589 -0.00001 -0.00355 -0.00244 -0.00599 1.50990 A65 1.36943 -0.00001 -0.00141 0.00006 -0.00135 1.36808 A66 1.24328 -0.00001 -0.00299 -0.00225 -0.00522 1.23805 A67 2.01322 -0.00001 0.00001 -0.00002 -0.00002 2.01320 A68 2.18066 0.00001 0.00013 -0.00001 0.00013 2.18079 A69 2.08930 0.00000 -0.00014 0.00003 -0.00010 2.08919 A70 0.40859 0.00000 -0.00102 0.00000 -0.00101 0.40758 A71 0.44416 -0.00001 -0.00140 -0.00042 -0.00182 0.44234 A72 0.86212 0.00000 -0.00208 -0.00073 -0.00282 0.85929 A73 2.27538 0.00000 -0.00067 -0.00107 -0.00174 2.27364 A74 0.37884 0.00000 -0.00057 0.00000 -0.00057 0.37827 A75 1.14151 0.00000 -0.00330 -0.00104 -0.00434 1.13717 A76 1.89976 0.00000 0.00007 -0.00126 -0.00119 1.89857 A77 1.68531 0.00000 0.00335 0.00219 0.00553 1.69085 A78 1.87010 0.00000 0.00110 -0.00034 0.00077 1.87087 A79 2.00968 0.00000 0.00200 0.00154 0.00352 2.01320 A80 2.12657 0.00000 0.00023 -0.00008 0.00016 2.12673 A81 2.12697 0.00000 -0.00006 -0.00003 -0.00011 2.12686 A82 2.02964 0.00000 -0.00017 0.00012 -0.00005 2.02959 D1 3.11941 -0.00001 -0.00313 -0.00102 -0.00416 3.11525 D2 -0.02275 -0.00001 -0.00315 -0.00078 -0.00394 -0.02669 D3 1.75827 0.00000 0.00128 0.00135 0.00262 1.76089 D4 2.02356 0.00000 0.00135 0.00154 0.00288 2.02644 D5 -1.10911 0.00000 -0.00351 -0.00088 -0.00439 -1.11350 D6 2.03192 0.00000 -0.00353 -0.00064 -0.00417 2.02775 D7 -2.47025 0.00001 0.00091 0.00149 0.00239 -2.46786 D8 -2.20496 0.00000 0.00097 0.00169 0.00264 -2.20232 D9 0.91965 -0.00001 -0.00178 0.00079 -0.00098 0.91867 D10 -2.22250 -0.00001 -0.00180 0.00103 -0.00076 -2.22327 D11 -0.44148 0.00000 0.00264 0.00316 0.00580 -0.43569 D12 -0.17620 0.00000 0.00270 0.00336 0.00605 -0.17014 D13 1.51240 -0.00002 -0.00389 -0.00192 -0.00582 1.50657 D14 -1.62976 -0.00001 -0.00391 -0.00169 -0.00560 -1.63536 D15 0.15126 -0.00001 0.00053 0.00044 0.00096 0.15222 D16 0.41655 -0.00001 0.00059 0.00064 0.00121 0.41776 D17 2.73165 -0.00001 -0.00126 -0.00247 -0.00373 2.72793 D18 3.13267 -0.00002 -0.00116 -0.00246 -0.00363 3.12904 D19 -2.14369 -0.00002 -0.00537 -0.00537 -0.01074 -2.15443 D20 1.64033 -0.00001 -0.00561 -0.00505 -0.01066 1.62967 D21 0.44697 0.00000 -0.00012 0.00000 -0.00013 0.44685 D22 0.84799 -0.00001 -0.00002 0.00001 -0.00002 0.84797 D23 1.85481 -0.00001 -0.00424 -0.00290 -0.00713 1.84768 D24 -0.64435 0.00000 -0.00447 -0.00258 -0.00706 -0.65141 D25 2.07025 0.00001 0.00151 0.00205 0.00355 2.07380 D26 2.47127 0.00000 0.00161 0.00206 0.00365 2.47492 D27 -2.80510 0.00000 -0.00260 -0.00085 -0.00346 -2.80855 D28 0.97893 0.00001 -0.00284 -0.00054 -0.00338 0.97555 D29 3.12863 0.00000 0.00156 0.00202 0.00358 3.13221 D30 -2.75354 0.00000 0.00165 0.00203 0.00368 -2.74986 D31 -1.74671 0.00000 -0.00256 -0.00087 -0.00343 -1.75015 D32 2.03731 0.00001 -0.00279 -0.00056 -0.00336 2.03395 D33 2.23498 -0.00002 -0.00138 -0.00242 -0.00380 2.23119 D34 -3.13949 0.00000 0.00055 -0.00005 0.00049 -3.13900 D35 0.00466 0.00000 0.00031 0.00001 0.00030 0.00496 D36 1.08020 0.00001 0.00209 0.00158 0.00367 1.08387 D37 1.43615 -0.00001 0.00241 0.00209 0.00450 1.44066 D38 0.00152 0.00000 0.00052 0.00019 0.00071 0.00224 D39 -3.13752 0.00001 0.00029 0.00025 0.00053 -3.13699 D40 -2.06197 0.00001 0.00206 0.00183 0.00389 -2.05808 D41 -1.70602 0.00000 0.00239 0.00234 0.00473 -1.70129 D42 2.38283 -0.00001 0.00087 -0.00011 0.00076 2.38358 D43 -0.75622 0.00000 0.00063 -0.00005 0.00058 -0.75564 D44 0.31933 0.00000 0.00241 0.00152 0.00394 0.32327 D45 0.67528 -0.00001 0.00273 0.00204 0.00478 0.68006 D46 1.88030 0.00000 0.00147 0.00112 0.00262 1.88292 D47 -1.25874 0.00001 0.00123 0.00118 0.00244 -1.25631 D48 -0.18320 0.00001 0.00301 0.00276 0.00580 -0.17740 D49 0.17275 0.00000 0.00333 0.00327 0.00664 0.17939 D50 -2.80261 0.00000 -0.00267 -0.00080 -0.00348 -2.80609 D51 -1.74429 0.00000 -0.00262 -0.00081 -0.00343 -1.74772 D52 -2.14169 -0.00001 -0.00553 -0.00524 -0.01076 -2.15245 D53 1.85754 -0.00001 -0.00423 -0.00288 -0.00711 1.85042 D54 0.98254 0.00001 -0.00295 -0.00062 -0.00357 0.97896 D55 2.04086 0.00001 -0.00290 -0.00063 -0.00352 2.03734 D56 1.64346 -0.00001 -0.00580 -0.00505 -0.01086 1.63261 D57 -0.64050 0.00000 -0.00451 -0.00269 -0.00721 -0.64770 D58 2.07003 0.00000 0.00143 0.00201 0.00344 2.07346 D59 3.12835 0.00000 0.00149 0.00200 0.00349 3.13184 D60 2.73095 -0.00002 -0.00142 -0.00242 -0.00385 2.72711 D61 0.44699 -0.00001 -0.00012 -0.00006 -0.00020 0.44680 D62 2.47115 0.00000 0.00152 0.00203 0.00354 2.47469 D63 -2.75371 0.00000 0.00157 0.00202 0.00359 -2.75013 D64 3.13207 -0.00002 -0.00134 -0.00240 -0.00374 3.12833 D65 0.84811 -0.00001 -0.00004 -0.00004 -0.00010 0.84802 D66 0.61531 0.00003 0.00096 0.00165 0.00261 0.61791 D67 -2.60534 -0.00001 -0.00002 -0.00012 -0.00016 -2.60550 D68 -1.66361 0.00000 0.00123 0.00044 0.00167 -1.66194 D69 -0.39088 0.00000 -0.00224 -0.00146 -0.00369 -0.39457 D70 -2.14605 0.00000 -0.00159 -0.00159 -0.00318 -2.14924 D71 1.62317 -0.00001 -0.00148 -0.00087 -0.00237 1.62080 D72 2.56490 0.00000 -0.00023 -0.00031 -0.00054 2.56435 D73 -2.44555 0.00000 -0.00370 -0.00222 -0.00591 -2.45146 D74 2.08246 0.00000 -0.00305 -0.00235 -0.00540 2.07705 D75 -2.92177 -0.00002 0.00083 0.00085 0.00166 -2.92011 D76 -1.98004 -0.00001 0.00208 0.00141 0.00349 -1.97655 D77 -0.70731 0.00000 -0.00139 -0.00049 -0.00188 -0.70918 D78 -2.46249 0.00000 -0.00074 -0.00062 -0.00137 -2.46385 D79 2.76858 -0.00002 0.00074 0.00129 0.00201 2.77058 D80 -2.57288 -0.00001 0.00199 0.00185 0.00383 -2.56904 D81 -1.30014 0.00000 -0.00148 -0.00005 -0.00153 -1.30167 D82 -3.05532 0.00000 -0.00083 -0.00018 -0.00102 -3.05634 D83 -0.70553 0.00000 -0.00143 -0.00053 -0.00195 -0.70748 D84 -1.29794 0.00000 -0.00156 -0.00009 -0.00165 -1.29959 D85 -0.38919 0.00000 -0.00228 -0.00153 -0.00380 -0.39299 D86 -2.44495 0.00001 -0.00372 -0.00227 -0.00599 -2.45093 D87 -2.46215 0.00000 -0.00075 -0.00065 -0.00141 -2.46356 D88 -3.05456 0.00000 -0.00089 -0.00021 -0.00111 -3.05567 D89 -2.14581 0.00000 -0.00160 -0.00165 -0.00326 -2.14907 D90 2.08162 0.00001 -0.00305 -0.00239 -0.00545 2.07617 D91 -2.92187 -0.00002 0.00082 0.00077 0.00157 -2.92030 D92 2.76890 -0.00002 0.00068 0.00121 0.00187 2.77077 D93 -2.60552 -0.00002 -0.00003 -0.00023 -0.00029 -2.60581 D94 1.62190 -0.00001 -0.00148 -0.00097 -0.00247 1.61943 D95 -1.97912 0.00000 0.00204 0.00142 0.00346 -1.97567 D96 -2.57153 0.00000 0.00190 0.00186 0.00376 -2.56777 D97 -1.66277 0.00000 0.00118 0.00042 0.00160 -1.66117 D98 2.56465 0.00001 -0.00026 -0.00032 -0.00058 2.56407 D99 2.06869 0.00000 0.00334 0.00226 0.00562 2.07430 D100 0.99210 0.00000 -0.00328 -0.00234 -0.00563 0.98647 D101 -0.44208 0.00001 0.00261 0.00322 0.00583 -0.43624 D102 -0.17671 0.00000 0.00269 0.00341 0.00609 -0.17062 D103 0.91607 -0.00001 -0.00181 0.00075 -0.00106 0.91501 D104 -2.22714 -0.00001 -0.00183 0.00112 -0.00071 -2.22785 D105 0.15094 0.00000 0.00054 0.00049 0.00101 0.15195 D106 0.41631 -0.00001 0.00061 0.00068 0.00127 0.41757 D107 1.50909 -0.00002 -0.00389 -0.00198 -0.00589 1.50320 D108 -1.63412 -0.00001 -0.00391 -0.00162 -0.00553 -1.63965 D109 1.75851 0.00000 0.00138 0.00134 0.00271 1.76122 D110 2.02388 0.00000 0.00145 0.00153 0.00297 2.02685 D111 3.11666 -0.00001 -0.00305 -0.00113 -0.00419 3.11247 D112 -0.02655 -0.00001 -0.00307 -0.00076 -0.00383 -0.03038 D113 -2.47004 0.00001 0.00101 0.00145 0.00246 -2.46758 D114 -2.20467 0.00000 0.00108 0.00165 0.00272 -2.20196 D115 -1.11189 -0.00001 -0.00342 -0.00102 -0.00444 -1.11633 D116 2.02808 -0.00001 -0.00343 -0.00065 -0.00408 2.02400 D117 0.32144 0.00000 0.00240 0.00148 0.00388 0.32532 D118 0.67851 -0.00001 0.00271 0.00203 0.00474 0.68325 D119 2.38365 -0.00001 0.00084 -0.00008 0.00076 2.38441 D120 -0.75527 0.00000 0.00060 -0.00011 0.00048 -0.75479 D121 -0.18168 0.00000 0.00292 0.00265 0.00561 -0.17607 D122 0.17539 0.00000 0.00323 0.00320 0.00647 0.18186 D123 1.88053 0.00000 0.00137 0.00109 0.00249 1.88302 D124 -1.25839 0.00000 0.00113 0.00106 0.00221 -1.25618 D125 1.08201 0.00001 0.00212 0.00155 0.00368 1.08569 D126 1.43908 0.00000 0.00244 0.00210 0.00454 1.44362 D127 -3.13896 0.00000 0.00057 -0.00001 0.00056 -3.13841 D128 0.00530 0.00001 0.00033 -0.00004 0.00028 0.00558 D129 -2.06127 0.00001 0.00211 0.00193 0.00405 -2.05722 D130 -1.70419 0.00000 0.00242 0.00249 0.00491 -1.69929 D131 0.00095 0.00001 0.00056 0.00037 0.00093 0.00187 D132 -3.13798 0.00001 0.00031 0.00035 0.00065 -3.13732 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013057 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-6.777734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733350 1.061882 0.251991 2 1 0 0.743918 1.064780 1.336936 3 1 0 1.210541 1.979925 -0.081039 4 6 0 1.511970 -0.121041 -0.267142 5 1 0 1.536146 -0.222472 -1.338919 6 6 0 2.138248 -1.000142 0.485329 7 1 0 2.680703 -1.823859 0.062042 8 1 0 2.133247 -0.934490 1.557984 9 6 0 -0.733117 1.060822 -0.252734 10 1 0 -0.744248 1.063476 -1.337659 11 1 0 -1.211382 1.978273 0.080449 12 6 0 -1.510151 -0.122933 0.266946 13 1 0 -1.531529 -0.225835 1.338638 14 6 0 -2.139067 -1.000614 -0.484936 15 1 0 -2.680633 -1.824683 -0.061185 16 1 0 -2.137258 -0.933468 -1.557510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085000 0.000000 3 H 1.086933 1.750966 0.000000 4 C 1.508329 2.137555 2.130623 0.000000 5 H 2.196597 3.073246 2.557114 1.076837 0.000000 6 C 2.506019 2.633115 3.172099 1.315772 2.072481 7 H 3.486512 3.704150 4.080517 2.091384 2.416018 8 H 2.766013 2.444622 3.468659 2.092551 3.042293 9 C 1.550894 2.169954 2.156857 2.537208 2.824215 10 H 2.170319 3.060735 2.498034 2.763984 2.617988 11 H 2.156660 2.497284 2.427301 3.456094 3.795628 12 C 2.537185 2.763398 3.456193 3.068952 3.445089 13 H 2.822887 2.615979 3.794708 3.442731 4.071848 14 C 3.612165 3.987064 4.501846 3.761802 3.852529 15 H 4.481698 4.693750 5.442120 4.530202 4.688380 16 H 3.936510 4.546646 4.677134 3.954991 3.747959 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074674 1.824426 0.000000 9 C 3.610685 4.480473 3.933956 0.000000 10 H 3.986300 4.693203 4.544952 1.084985 0.000000 11 H 4.500545 5.441036 4.674809 1.086952 1.751028 12 C 3.758724 4.527515 3.949652 1.508352 2.137505 13 H 3.846420 4.682550 3.739102 2.196682 3.073222 14 C 4.385983 4.920072 4.736092 2.506020 2.633082 15 H 4.919365 5.362752 5.156315 3.486496 3.704110 16 H 4.738944 5.160281 5.286163 2.766089 2.444708 11 12 13 14 15 11 H 0.000000 12 C 2.130519 0.000000 13 H 2.558051 1.076833 0.000000 14 C 3.170809 1.315746 2.072392 0.000000 15 H 4.079367 2.091328 2.415835 1.073288 0.000000 16 H 3.466755 2.092575 3.042256 1.074675 1.824420 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 -0.761044 1.074668 -0.151581 2 1 0 -0.917914 1.076736 -1.225179 3 1 0 -1.189392 1.992773 0.242151 4 6 0 -1.461903 -0.108172 0.468696 5 1 0 -1.341187 -0.208796 1.534004 6 6 0 -2.183549 -0.988096 -0.191771 7 1 0 -2.663515 -1.811708 0.301418 8 1 0 -2.323365 -0.923258 -1.255336 9 6 0 0.760116 1.074580 0.150651 10 1 0 0.917539 1.078063 1.224149 11 1 0 1.188591 1.991968 -0.244662 12 6 0 1.460512 -0.109259 -0.468297 13 1 0 1.337137 -0.212968 -1.533000 14 6 0 2.185571 -0.986116 0.192460 15 1 0 2.665416 -1.810290 -0.299916 16 1 0 2.328472 -0.918155 1.255421 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7390111 2.1879661 1.7846051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7341077390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666480 A.U. after 9 cycles Convg = 0.4054D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041471 -0.000032127 0.000056264 2 1 -0.000049367 0.000024702 -0.000032814 3 1 -0.000042662 0.000016978 -0.000039731 4 6 0.000023402 -0.000146360 0.000101872 5 1 -0.000020601 0.000010333 0.000011906 6 6 -0.000002037 0.000121951 -0.000014076 7 1 -0.000021469 0.000002880 -0.000030446 8 1 -0.000020724 -0.000008221 -0.000060930 9 6 -0.000045089 -0.000028705 -0.000019140 10 1 0.000079364 0.000036823 0.000030044 11 1 0.000033532 0.000017128 0.000020131 12 6 -0.000067101 -0.000102353 -0.000099732 13 1 0.000042669 0.000013469 -0.000008344 14 6 -0.000000493 0.000078492 -0.000002664 15 1 0.000019194 0.000003871 0.000026039 16 1 0.000029909 -0.000008861 0.000061620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146360 RMS 0.000050006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087933 RMS 0.000013092 Search for a local minimum. Step number 36 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 28 30 31 32 33 34 35 36 DE= -8.75D-07 DEPred=-6.78D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 6.37D-02 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00061 0.00425 0.00715 0.01229 Eigenvalues --- 0.01541 0.01715 0.01920 0.02634 0.02712 Eigenvalues --- 0.02863 0.03303 0.03821 0.03886 0.04246 Eigenvalues --- 0.04297 0.04573 0.04977 0.05416 0.05923 Eigenvalues --- 0.07237 0.07334 0.07630 0.08037 0.08239 Eigenvalues --- 0.09250 0.09748 0.10638 0.16423 0.21586 Eigenvalues --- 0.22950 0.23584 0.26303 0.26441 0.27455 Eigenvalues --- 0.28326 0.28534 0.29277 0.29794 0.36484 Eigenvalues --- 0.36703 0.39962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.05420276D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58783 -0.62333 -0.01250 0.01042 0.03758 Iteration 1 RMS(Cart)= 0.00147919 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05035 -0.00002 0.00005 -0.00015 -0.00010 2.05025 R2 2.05401 0.00001 0.00002 -0.00002 0.00000 2.05401 R3 2.85033 0.00000 -0.00013 0.00011 -0.00001 2.85031 R4 2.93077 0.00001 0.00007 -0.00002 0.00005 2.93081 R5 4.10131 -0.00003 0.00013 -0.00048 -0.00035 4.10096 R6 4.07550 -0.00001 -0.00005 -0.00023 -0.00028 4.07522 R7 4.79458 0.00001 -0.00001 0.00014 0.00014 4.79472 R8 4.10062 -0.00003 0.00022 -0.00037 -0.00015 4.10047 R9 5.22206 0.00000 0.00201 0.00023 0.00224 5.22430 R10 4.07587 -0.00001 -0.00010 -0.00030 -0.00040 4.07547 R11 2.03493 -0.00001 0.00005 -0.00007 -0.00002 2.03491 R12 2.48645 -0.00009 0.00012 -0.00036 -0.00025 2.48620 R13 4.79463 0.00001 -0.00001 0.00014 0.00013 4.79476 R14 5.22317 0.00000 0.00190 0.00007 0.00197 5.22514 R15 7.10878 0.00000 0.00066 0.00114 0.00180 7.11057 R16 7.47385 0.00000 0.00378 0.00242 0.00619 7.48004 R17 2.02821 0.00000 0.00001 0.00000 0.00002 2.02823 R18 2.03084 -0.00004 0.00004 -0.00017 -0.00013 2.03071 R19 7.10296 0.00000 0.00079 0.00113 0.00191 7.10487 R20 8.28831 -0.00001 0.00483 0.00310 0.00793 8.29624 R21 9.29625 -0.00001 0.00390 0.00258 0.00649 9.30274 R22 8.95531 -0.00003 0.00825 0.00425 0.01251 8.96782 R23 9.29759 -0.00001 0.00387 0.00255 0.00642 9.30401 R24 7.46376 0.00000 0.00396 0.00243 0.00639 7.47015 R25 8.94992 -0.00002 0.00828 0.00431 0.01260 8.96252 R26 2.05032 -0.00001 0.00005 -0.00014 -0.00009 2.05023 R27 2.05404 0.00001 0.00002 -0.00003 0.00000 2.05404 R28 2.85037 0.00000 -0.00015 0.00011 -0.00004 2.85034 R29 2.03492 -0.00001 0.00005 -0.00006 -0.00001 2.03491 R30 2.48640 -0.00007 0.00000 -0.00014 -0.00014 2.48626 R31 2.02822 0.00000 0.00001 0.00000 0.00001 2.02823 R32 2.03084 -0.00004 0.00004 -0.00017 -0.00013 2.03071 A1 1.87533 0.00000 0.00006 0.00006 0.00013 1.87545 A2 1.91902 0.00002 0.00011 0.00011 0.00022 1.91924 A3 2.40244 -0.00001 0.00008 -0.00010 -0.00003 2.40241 A4 1.65809 -0.00002 -0.00089 -0.00034 -0.00123 1.65686 A5 1.90743 0.00001 -0.00016 0.00015 -0.00002 1.90742 A6 1.64472 -0.00003 -0.00109 -0.00037 -0.00147 1.64326 A7 1.58342 -0.00002 0.00077 -0.00011 0.00066 1.58408 A8 2.47258 -0.00002 -0.00001 -0.00016 -0.00017 2.47241 A9 2.45176 0.00001 0.00018 0.00011 0.00029 2.45205 A10 1.66318 0.00000 -0.00086 -0.00019 -0.00104 1.66214 A11 0.83323 0.00000 0.00001 0.00006 0.00007 0.83330 A12 0.93060 0.00001 0.00002 0.00006 0.00008 0.93068 A13 0.92922 0.00000 -0.00008 0.00008 0.00000 0.92921 A14 2.01310 -0.00001 -0.00005 -0.00009 -0.00014 2.01296 A15 2.18079 0.00001 0.00012 0.00013 0.00025 2.18103 A16 1.26850 -0.00001 0.00022 -0.00011 0.00012 1.26862 A17 1.36647 -0.00002 -0.00046 -0.00034 -0.00081 1.36566 A18 2.08930 0.00000 -0.00007 -0.00004 -0.00011 2.08919 A19 1.64025 -0.00001 -0.00086 -0.00048 -0.00133 1.63891 A20 1.23788 -0.00001 -0.00061 -0.00040 -0.00101 1.23687 A21 1.51291 0.00000 -0.00255 -0.00102 -0.00358 1.50933 A22 1.24151 0.00000 -0.00224 -0.00085 -0.00309 1.23842 A23 2.38788 0.00002 0.00104 0.00067 0.00170 2.38958 A24 2.68229 0.00003 0.00186 0.00101 0.00286 2.68515 A25 0.72339 -0.00001 -0.00009 -0.00014 -0.00023 0.72316 A26 0.76855 -0.00001 -0.00056 -0.00032 -0.00089 0.76767 A27 0.77492 0.00001 0.00001 -0.00005 -0.00003 0.77488 A28 0.65751 0.00001 -0.00033 -0.00016 -0.00049 0.65702 A29 2.12680 -0.00001 0.00001 -0.00015 -0.00015 2.12665 A30 2.12678 0.00000 -0.00001 0.00010 0.00009 2.12687 A31 0.86168 0.00000 -0.00121 -0.00063 -0.00183 0.85985 A32 1.13977 -0.00001 -0.00173 -0.00087 -0.00260 1.13717 A33 2.02961 0.00000 -0.00001 0.00006 0.00005 2.02966 A34 2.27415 -0.00001 -0.00093 -0.00053 -0.00146 2.27269 A35 1.89932 0.00000 -0.00072 -0.00029 -0.00101 1.89830 A36 1.87211 0.00000 0.00008 -0.00010 -0.00002 1.87210 A37 1.68763 0.00000 0.00232 0.00084 0.00317 1.69080 A38 2.00999 0.00000 0.00153 0.00055 0.00209 2.01207 A39 0.40739 -0.00001 -0.00037 -0.00025 -0.00062 0.40677 A40 0.44163 -0.00001 -0.00074 -0.00038 -0.00112 0.44051 A41 0.37826 0.00000 -0.00020 -0.00014 -0.00034 0.37792 A42 0.83323 0.00000 0.00002 0.00006 0.00008 0.83331 A43 0.93067 0.00000 0.00000 0.00004 0.00005 0.93072 A44 2.40315 -0.00002 -0.00002 -0.00022 -0.00024 2.40292 A45 1.64427 -0.00002 -0.00102 -0.00030 -0.00132 1.64295 A46 0.92923 0.00000 -0.00007 0.00007 0.00000 0.92923 A47 1.65871 -0.00003 -0.00099 -0.00044 -0.00143 1.65729 A48 1.58323 -0.00002 0.00079 -0.00008 0.00072 1.58395 A49 2.45157 0.00001 0.00021 0.00013 0.00035 2.45192 A50 2.47230 -0.00002 0.00004 -0.00012 -0.00008 2.47222 A51 1.66316 0.00000 -0.00085 -0.00019 -0.00103 1.66212 A52 1.87542 -0.00001 0.00002 0.00005 0.00007 1.87549 A53 1.91894 0.00003 0.00016 0.00013 0.00029 1.91922 A54 1.90724 0.00001 -0.00016 0.00018 0.00002 1.90726 A55 0.72429 -0.00001 -0.00009 -0.00018 -0.00028 0.72401 A56 0.77015 -0.00002 -0.00058 -0.00037 -0.00095 0.76921 A57 1.63889 -0.00002 -0.00094 -0.00055 -0.00148 1.63741 A58 2.39029 0.00001 0.00104 0.00062 0.00165 2.39194 A59 0.77569 0.00000 -0.00003 -0.00008 -0.00011 0.77558 A60 0.65886 0.00000 -0.00037 -0.00020 -0.00057 0.65829 A61 1.23652 -0.00001 -0.00068 -0.00046 -0.00113 1.23539 A62 2.68568 0.00002 0.00180 0.00092 0.00272 2.68840 A63 1.26939 -0.00002 0.00022 -0.00015 0.00007 1.26946 A64 1.50990 -0.00001 -0.00265 -0.00106 -0.00372 1.50619 A65 1.36808 -0.00002 -0.00048 -0.00039 -0.00087 1.36721 A66 1.23805 0.00000 -0.00233 -0.00089 -0.00323 1.23483 A67 2.01320 -0.00002 -0.00010 -0.00015 -0.00025 2.01295 A68 2.18079 0.00001 0.00017 0.00014 0.00031 2.18110 A69 2.08919 0.00001 -0.00007 0.00001 -0.00006 2.08914 A70 0.40758 -0.00001 -0.00036 -0.00028 -0.00064 0.40694 A71 0.44234 -0.00001 -0.00073 -0.00041 -0.00114 0.44120 A72 0.85929 0.00000 -0.00118 -0.00060 -0.00177 0.85752 A73 2.27364 -0.00001 -0.00090 -0.00054 -0.00144 2.27221 A74 0.37827 0.00000 -0.00020 -0.00013 -0.00034 0.37793 A75 1.13717 -0.00001 -0.00169 -0.00084 -0.00253 1.13464 A76 1.89857 0.00000 -0.00070 -0.00028 -0.00098 1.89759 A77 1.69085 0.00000 0.00231 0.00081 0.00312 1.69396 A78 1.87087 0.00000 0.00010 -0.00007 0.00002 1.87089 A79 2.01320 -0.00001 0.00151 0.00052 0.00204 2.01524 A80 2.12673 -0.00001 0.00003 -0.00013 -0.00011 2.12663 A81 2.12686 0.00000 -0.00003 0.00008 0.00005 2.12692 A82 2.02959 0.00000 0.00000 0.00005 0.00005 2.02964 D1 3.11525 -0.00001 -0.00169 -0.00110 -0.00279 3.11246 D2 -0.02669 -0.00002 -0.00147 -0.00115 -0.00261 -0.02930 D3 1.76089 0.00000 0.00120 0.00013 0.00132 1.76222 D4 2.02644 -0.00001 0.00130 0.00010 0.00140 2.02783 D5 -1.11350 0.00000 -0.00164 -0.00088 -0.00252 -1.11602 D6 2.02775 0.00000 -0.00142 -0.00092 -0.00234 2.02541 D7 -2.46786 0.00001 0.00124 0.00035 0.00160 -2.46626 D8 -2.20232 0.00001 0.00134 0.00033 0.00167 -2.20065 D9 0.91867 -0.00001 -0.00029 -0.00074 -0.00103 0.91764 D10 -2.22327 -0.00002 -0.00006 -0.00079 -0.00085 -2.22412 D11 -0.43569 0.00000 0.00260 0.00049 0.00309 -0.43260 D12 -0.17014 -0.00001 0.00270 0.00046 0.00316 -0.16698 D13 1.50657 -0.00001 -0.00252 -0.00113 -0.00365 1.50292 D14 -1.63536 -0.00002 -0.00230 -0.00118 -0.00348 -1.63884 D15 0.15222 0.00000 0.00036 0.00010 0.00046 0.15268 D16 0.41776 -0.00001 0.00046 0.00007 0.00054 0.41829 D17 2.72793 -0.00001 -0.00193 -0.00035 -0.00227 2.72565 D18 3.12904 -0.00001 -0.00191 -0.00037 -0.00227 3.12677 D19 -2.15443 0.00000 -0.00494 -0.00139 -0.00632 -2.16075 D20 1.62967 0.00000 -0.00464 -0.00134 -0.00598 1.62369 D21 0.44685 -0.00001 -0.00010 -0.00012 -0.00022 0.44663 D22 0.84797 -0.00002 -0.00008 -0.00014 -0.00022 0.84775 D23 1.84768 -0.00001 -0.00311 -0.00116 -0.00427 1.84341 D24 -0.65141 -0.00001 -0.00281 -0.00112 -0.00392 -0.65533 D25 2.07380 0.00000 0.00159 0.00024 0.00183 2.07563 D26 2.47492 0.00000 0.00161 0.00022 0.00183 2.47675 D27 -2.80855 0.00001 -0.00142 -0.00080 -0.00222 -2.81077 D28 0.97555 0.00000 -0.00112 -0.00075 -0.00187 0.97367 D29 3.13221 0.00000 0.00163 0.00026 0.00189 3.13409 D30 -2.74986 -0.00001 0.00165 0.00024 0.00189 -2.74797 D31 -1.75015 0.00000 -0.00138 -0.00078 -0.00216 -1.75231 D32 2.03395 0.00000 -0.00108 -0.00074 -0.00182 2.03213 D33 2.23119 -0.00002 -0.00184 -0.00043 -0.00227 2.22892 D34 -3.13900 0.00000 0.00006 -0.00010 -0.00004 -3.13904 D35 0.00496 0.00001 0.00010 0.00025 0.00035 0.00532 D36 1.08387 0.00001 0.00161 0.00066 0.00227 1.08614 D37 1.44066 0.00000 0.00193 0.00069 0.00263 1.44328 D38 0.00224 -0.00001 0.00029 -0.00015 0.00014 0.00238 D39 -3.13699 0.00000 0.00033 0.00021 0.00054 -3.13645 D40 -2.05808 0.00000 0.00184 0.00062 0.00246 -2.05562 D41 -1.70129 -0.00001 0.00216 0.00065 0.00281 -1.69848 D42 2.38358 -0.00001 0.00006 -0.00008 -0.00002 2.38356 D43 -0.75564 0.00000 0.00010 0.00027 0.00037 -0.75527 D44 0.32327 0.00001 0.00161 0.00069 0.00229 0.32556 D45 0.68006 0.00000 0.00193 0.00071 0.00265 0.68270 D46 1.88292 0.00000 0.00086 -0.00002 0.00085 1.88376 D47 -1.25631 0.00001 0.00091 0.00034 0.00124 -1.25507 D48 -0.17740 0.00001 0.00241 0.00075 0.00316 -0.17424 D49 0.17939 0.00000 0.00274 0.00078 0.00351 0.18290 D50 -2.80609 0.00000 -0.00138 -0.00075 -0.00213 -2.80822 D51 -1.74772 0.00000 -0.00132 -0.00073 -0.00205 -1.74977 D52 -2.15245 0.00000 -0.00483 -0.00127 -0.00610 -2.15856 D53 1.85042 -0.00001 -0.00308 -0.00116 -0.00423 1.84619 D54 0.97896 0.00000 -0.00121 -0.00081 -0.00202 0.97694 D55 2.03734 0.00000 -0.00115 -0.00079 -0.00194 2.03540 D56 1.63261 -0.00001 -0.00467 -0.00133 -0.00600 1.62661 D57 -0.64770 -0.00001 -0.00291 -0.00122 -0.00413 -0.65183 D58 2.07346 0.00000 0.00157 0.00030 0.00187 2.07533 D59 3.13184 0.00000 0.00163 0.00032 0.00195 3.13379 D60 2.72711 -0.00001 -0.00189 -0.00022 -0.00211 2.72500 D61 0.44680 -0.00001 -0.00013 -0.00011 -0.00024 0.44656 D62 2.47469 0.00000 0.00159 0.00026 0.00185 2.47653 D63 -2.75013 0.00000 0.00165 0.00028 0.00193 -2.74820 D64 3.12833 -0.00001 -0.00187 -0.00026 -0.00213 3.12620 D65 0.84802 -0.00001 -0.00011 -0.00015 -0.00026 0.84776 D66 0.61791 0.00002 0.00128 0.00035 0.00163 0.61954 D67 -2.60550 -0.00002 -0.00022 -0.00025 -0.00047 -2.60597 D68 -1.66194 0.00000 0.00054 0.00019 0.00074 -1.66120 D69 -0.39457 0.00000 -0.00145 -0.00052 -0.00197 -0.39654 D70 -2.14924 0.00000 -0.00131 -0.00030 -0.00161 -2.15085 D71 1.62080 -0.00001 -0.00110 -0.00057 -0.00167 1.61913 D72 2.56435 0.00001 -0.00034 -0.00012 -0.00047 2.56389 D73 -2.45146 0.00000 -0.00233 -0.00084 -0.00317 -2.45463 D74 2.07705 0.00001 -0.00220 -0.00061 -0.00281 2.07424 D75 -2.92011 -0.00002 0.00057 -0.00008 0.00049 -2.91962 D76 -1.97655 0.00000 0.00133 0.00037 0.00170 -1.97486 D77 -0.70918 -0.00001 -0.00066 -0.00034 -0.00101 -0.71019 D78 -2.46385 0.00000 -0.00052 -0.00012 -0.00065 -2.46450 D79 2.77058 -0.00002 0.00079 -0.00007 0.00072 2.77130 D80 -2.56904 0.00000 0.00155 0.00038 0.00192 -2.56712 D81 -1.30167 0.00000 -0.00044 -0.00034 -0.00078 -1.30245 D82 -3.05634 0.00000 -0.00031 -0.00012 -0.00042 -3.05676 D83 -0.70748 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-0.43624 0.00000 0.00265 0.00053 0.00318 -0.43306 D102 -0.17062 -0.00001 0.00275 0.00051 0.00326 -0.16736 D103 0.91501 -0.00001 -0.00034 -0.00074 -0.00108 0.91393 D104 -2.22785 -0.00001 0.00002 -0.00064 -0.00061 -2.22846 D105 0.15195 0.00000 0.00039 0.00010 0.00049 0.15244 D106 0.41757 -0.00001 0.00050 0.00007 0.00057 0.41815 D107 1.50320 -0.00001 -0.00259 -0.00118 -0.00376 1.49944 D108 -1.63965 -0.00001 -0.00223 -0.00107 -0.00330 -1.64295 D109 1.76122 0.00000 0.00118 0.00004 0.00121 1.76244 D110 2.02685 -0.00001 0.00128 0.00001 0.00129 2.02814 D111 3.11247 -0.00001 -0.00181 -0.00124 -0.00304 3.10943 D112 -0.03038 -0.00001 -0.00145 -0.00113 -0.00258 -0.03296 D113 -2.46758 0.00001 0.00120 0.00027 0.00148 -2.46610 D114 -2.20196 0.00000 0.00130 0.00025 0.00156 -2.20040 D115 -1.11633 0.00000 -0.00178 -0.00100 -0.00278 -1.11911 D116 2.02400 0.00000 -0.00142 -0.00089 -0.00232 2.02169 D117 0.32532 0.00000 0.00156 0.00063 0.00220 0.32752 D118 0.68325 -0.00001 0.00189 0.00061 0.00250 0.68575 D119 2.38441 -0.00001 0.00005 -0.00016 -0.00010 2.38430 D120 -0.75479 0.00000 0.00003 0.00018 0.00022 -0.75457 D121 -0.17607 0.00001 0.00232 0.00073 0.00304 -0.17303 D122 0.18186 0.00000 0.00265 0.00070 0.00334 0.18520 D123 1.88302 0.00000 0.00081 -0.00007 0.00074 1.88376 D124 -1.25618 0.00001 0.00079 0.00027 0.00106 -1.25512 D125 1.08569 0.00001 0.00159 0.00062 0.00222 1.08791 D126 1.44362 -0.00001 0.00192 0.00060 0.00252 1.44614 D127 -3.13841 -0.00001 0.00008 -0.00017 -0.00008 -3.13849 D128 0.00558 0.00000 0.00006 0.00017 0.00024 0.00582 D129 -2.05722 0.00001 0.00197 0.00073 0.00270 -2.05451 D130 -1.69929 -0.00001 0.00229 0.00071 0.00301 -1.69628 D131 0.00187 0.00000 0.00046 -0.00006 0.00040 0.00227 D132 -3.13732 0.00000 0.00044 0.00028 0.00072 -3.13660 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007977 0.001800 NO RMS Displacement 0.001480 0.001200 NO Predicted change in Energy=-2.795185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733409 1.061618 0.251837 2 1 0 0.744163 1.066007 1.336722 3 1 0 1.210662 1.979094 -0.082667 4 6 0 1.511484 -0.122175 -0.266108 5 1 0 1.532983 -0.226292 -1.337673 6 6 0 2.140056 -0.999077 0.486786 7 1 0 2.681856 -1.823460 0.063934 8 1 0 2.137468 -0.931186 1.559241 9 6 0 -0.733209 1.060596 -0.252524 10 1 0 -0.744365 1.064777 -1.337395 11 1 0 -1.211551 1.977505 0.082035 12 6 0 -1.509750 -0.124007 0.265904 13 1 0 -1.528296 -0.229606 1.337383 14 6 0 -2.140899 -0.999607 -0.486404 15 1 0 -2.681820 -1.824342 -0.063112 16 1 0 -2.141457 -0.930226 -1.558767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086934 1.751004 0.000000 4 C 1.508321 2.137667 2.130604 0.000000 5 H 2.196491 3.073217 2.557862 1.076826 0.000000 6 C 2.506057 2.633531 3.171365 1.315641 2.072290 7 H 3.486463 3.704546 4.079868 2.091189 2.415648 8 H 2.766217 2.445322 3.467646 2.092428 3.042103 9 C 1.550919 2.169875 2.156646 2.537277 2.822987 10 H 2.170135 3.060493 2.496487 2.765025 2.617856 11 H 2.156514 2.495973 2.427806 3.456121 3.795360 12 C 2.537257 2.764581 3.456180 3.067718 3.440952 13 H 2.821521 2.615852 3.794310 3.438456 4.065386 14 C 3.613211 3.989251 4.502068 3.762753 3.849686 15 H 4.482382 4.695850 5.442235 4.530163 4.684318 16 H 3.938348 4.549242 4.677575 3.958268 3.747788 6 7 8 9 10 6 C 0.000000 7 H 1.073293 0.000000 8 H 1.074605 1.824405 0.000000 9 C 3.611715 4.481137 3.935794 0.000000 10 H 3.988360 4.695170 4.547453 1.084937 0.000000 11 H 4.500792 5.441165 4.675313 1.086951 1.751034 12 C 3.759737 4.527527 3.953032 1.508334 2.137661 13 H 3.843489 4.678399 3.738885 2.196495 3.073176 14 C 4.390179 4.923472 4.742760 2.506138 2.633661 15 H 4.922798 5.365181 5.162876 3.486521 3.704665 16 H 4.745564 5.166757 5.294448 2.766371 2.445590 11 12 13 14 15 11 H 0.000000 12 C 2.130513 0.000000 13 H 2.558821 1.076829 0.000000 14 C 3.170174 1.315671 2.072289 0.000000 15 H 4.078823 2.091205 2.415613 1.073295 0.000000 16 H 3.465813 2.092479 3.042124 1.074605 1.824396 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 -0.761220 1.074475 -0.150776 2 1 0 -0.919131 1.078059 -1.224163 3 1 0 -1.189111 1.992005 0.244791 4 6 0 -1.461197 -0.109250 0.468787 5 1 0 -1.336999 -0.212585 1.533424 6 6 0 -2.185706 -0.986962 -0.191227 7 1 0 -2.664684 -1.811251 0.301810 8 1 0 -2.328744 -0.919862 -1.254153 9 6 0 0.760284 1.074419 0.149849 10 1 0 0.918588 1.079405 1.223163 11 1 0 1.188329 1.991274 -0.247162 12 6 0 1.459865 -0.110253 -0.468383 13 1 0 1.332856 -0.216635 -1.532391 14 6 0 2.187724 -0.985041 0.191887 15 1 0 2.666598 -1.809870 -0.300351 16 1 0 2.333798 -0.914869 1.254203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448379 2.1860043 1.7835993 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7271156572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666861 A.U. after 9 cycles Convg = 0.3147D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004443 -0.000023150 0.000018566 2 1 -0.000021138 0.000012952 0.000003551 3 1 -0.000024858 0.000020303 -0.000017218 4 6 -0.000082487 -0.000040156 -0.000022392 5 1 -0.000002077 0.000026256 -0.000001323 6 6 0.000049785 -0.000011770 0.000040389 7 1 -0.000014286 0.000005767 -0.000014819 8 1 -0.000003295 0.000003686 -0.000008182 9 6 0.000003128 -0.000019673 -0.000003393 10 1 0.000039439 0.000018620 -0.000004685 11 1 0.000020486 0.000020087 0.000006798 12 6 0.000028491 -0.000057915 -0.000000664 13 1 0.000005204 0.000025934 -0.000000509 14 6 -0.000021637 0.000009104 -0.000020220 15 1 0.000017287 0.000005886 0.000015639 16 1 0.000010403 0.000004070 0.000008463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082487 RMS 0.000023746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017117 RMS 0.000005009 Search for a local minimum. Step number 37 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 28 30 31 32 33 34 35 36 37 DE= -3.81D-07 DEPred=-2.80D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.73D-02 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00013 0.00059 0.00398 0.00734 0.01167 Eigenvalues --- 0.01533 0.01693 0.01920 0.02662 0.02857 Eigenvalues --- 0.02897 0.03182 0.03462 0.03840 0.04245 Eigenvalues --- 0.04400 0.04573 0.04977 0.05471 0.05955 Eigenvalues --- 0.06923 0.07328 0.07621 0.07855 0.08090 Eigenvalues --- 0.08973 0.09751 0.10638 0.15770 0.21599 Eigenvalues --- 0.22934 0.23614 0.26196 0.26467 0.27488 Eigenvalues --- 0.28300 0.28476 0.29359 0.29725 0.36486 Eigenvalues --- 0.36822 0.40086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.03664407D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23055 -0.08326 -0.29001 0.11858 0.02414 Iteration 1 RMS(Cart)= 0.00033819 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05025 0.00001 -0.00003 0.00003 0.00000 2.05025 R2 2.05401 0.00001 0.00002 0.00002 0.00004 2.05404 R3 2.85031 0.00000 -0.00010 0.00002 -0.00008 2.85023 R4 2.93081 -0.00001 -0.00006 -0.00006 -0.00011 2.93070 R5 4.10096 -0.00001 -0.00023 -0.00006 -0.00029 4.10067 R6 4.07522 -0.00001 -0.00036 0.00011 -0.00024 4.07498 R7 4.79472 0.00000 -0.00011 -0.00028 -0.00039 4.79433 R8 4.10047 -0.00001 -0.00014 0.00001 -0.00014 4.10033 R9 5.22430 0.00000 0.00055 -0.00032 0.00023 5.22453 R10 4.07547 -0.00001 -0.00040 0.00008 -0.00032 4.07515 R11 2.03491 0.00000 0.00001 0.00000 0.00000 2.03491 R12 2.48620 0.00002 0.00001 0.00004 0.00005 2.48625 R13 4.79476 -0.00001 -0.00014 -0.00030 -0.00044 4.79432 R14 5.22514 -0.00001 0.00040 -0.00043 -0.00003 5.22511 R15 7.11057 -0.00001 -0.00012 -0.00062 -0.00074 7.10983 R16 7.48004 -0.00001 0.00111 -0.00070 0.00040 7.48045 R17 2.02823 0.00000 0.00001 -0.00002 -0.00001 2.02821 R18 2.03071 -0.00001 -0.00003 0.00002 -0.00001 2.03070 R19 7.10487 0.00000 -0.00005 -0.00052 -0.00057 7.10430 R20 8.29624 0.00000 0.00132 -0.00077 0.00055 8.29678 R21 9.30274 -0.00001 0.00060 -0.00089 -0.00028 9.30245 R22 8.96782 0.00000 0.00268 -0.00093 0.00175 8.96957 R23 9.30401 0.00000 0.00060 -0.00088 -0.00028 9.30373 R24 7.47015 0.00000 0.00120 -0.00057 0.00063 7.47078 R25 8.96252 0.00000 0.00270 -0.00089 0.00182 8.96433 R26 2.05023 0.00001 -0.00002 0.00003 0.00000 2.05024 R27 2.05404 0.00001 0.00002 0.00001 0.00003 2.05407 R28 2.85034 0.00001 -0.00010 0.00001 -0.00008 2.85025 R29 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R30 2.48626 0.00000 -0.00002 0.00000 -0.00002 2.48624 R31 2.02823 0.00000 0.00001 -0.00002 -0.00002 2.02822 R32 2.03071 0.00000 -0.00003 0.00002 -0.00001 2.03070 A1 1.87545 0.00000 0.00008 -0.00002 0.00006 1.87552 A2 1.91924 0.00001 0.00013 0.00009 0.00022 1.91946 A3 2.40241 0.00000 -0.00001 0.00004 0.00003 2.40244 A4 1.65686 -0.00001 -0.00045 0.00004 -0.00042 1.65644 A5 1.90742 0.00001 0.00011 -0.00002 0.00009 1.90751 A6 1.64326 -0.00002 -0.00063 0.00006 -0.00057 1.64268 A7 1.58408 -0.00001 -0.00001 0.00012 0.00011 1.58419 A8 2.47241 0.00000 -0.00021 0.00017 -0.00005 2.47236 A9 2.45205 0.00000 0.00013 -0.00019 -0.00006 2.45199 A10 1.66214 0.00000 -0.00035 -0.00016 -0.00051 1.66163 A11 0.83330 0.00000 0.00008 0.00000 0.00008 0.83338 A12 0.93068 0.00001 0.00006 0.00009 0.00015 0.93083 A13 0.92921 0.00001 0.00007 0.00003 0.00011 0.92932 A14 2.01296 0.00000 0.00000 -0.00017 -0.00017 2.01279 A15 2.18103 0.00000 0.00001 0.00009 0.00010 2.18113 A16 1.26862 0.00000 0.00013 0.00015 0.00028 1.26889 A17 1.36566 0.00000 -0.00013 0.00020 0.00007 1.36572 A18 2.08919 0.00000 -0.00001 0.00008 0.00007 2.08926 A19 1.63891 0.00000 -0.00028 -0.00017 -0.00045 1.63846 A20 1.23687 -0.00001 -0.00020 -0.00022 -0.00042 1.23645 A21 1.50933 0.00000 -0.00093 0.00004 -0.00089 1.50844 A22 1.23842 0.00000 -0.00081 -0.00001 -0.00082 1.23760 A23 2.38958 0.00000 0.00033 0.00013 0.00045 2.39003 A24 2.68515 0.00001 0.00068 0.00010 0.00078 2.68593 A25 0.72316 0.00000 0.00000 0.00012 0.00012 0.72328 A26 0.76767 0.00000 -0.00018 0.00014 -0.00004 0.76763 A27 0.77488 0.00001 0.00006 0.00017 0.00022 0.77511 A28 0.65702 0.00001 -0.00007 0.00017 0.00011 0.65713 A29 2.12665 0.00000 -0.00010 -0.00002 -0.00012 2.12653 A30 2.12687 -0.00001 0.00006 -0.00006 0.00000 2.12687 A31 0.85985 0.00000 -0.00041 -0.00004 -0.00045 0.85940 A32 1.13717 0.00000 -0.00057 0.00008 -0.00049 1.13669 A33 2.02966 0.00001 0.00004 0.00008 0.00012 2.02978 A34 2.27269 0.00000 -0.00055 -0.00002 -0.00057 2.27212 A35 1.89830 0.00000 -0.00052 -0.00003 -0.00055 1.89775 A36 1.87210 0.00000 -0.00018 -0.00014 -0.00032 1.87177 A37 1.69080 0.00000 0.00091 -0.00013 0.00078 1.69157 A38 2.01207 0.00000 0.00063 -0.00004 0.00059 2.01266 A39 0.40677 0.00000 -0.00008 0.00006 -0.00002 0.40674 A40 0.44051 0.00000 -0.00025 0.00006 -0.00019 0.44032 A41 0.37792 0.00000 -0.00004 0.00005 0.00000 0.37792 A42 0.83331 0.00000 0.00008 0.00000 0.00008 0.83339 A43 0.93072 0.00001 0.00005 0.00008 0.00013 0.93085 A44 2.40292 0.00000 -0.00010 -0.00002 -0.00012 2.40279 A45 1.64295 -0.00001 -0.00057 0.00010 -0.00047 1.64248 A46 0.92923 0.00001 0.00007 0.00004 0.00011 0.92934 A47 1.65729 -0.00002 -0.00053 -0.00002 -0.00055 1.65673 A48 1.58395 -0.00001 0.00001 0.00013 0.00015 1.58410 A49 2.45192 0.00000 0.00016 -0.00017 -0.00001 2.45191 A50 2.47222 0.00000 -0.00018 0.00020 0.00002 2.47224 A51 1.66212 0.00000 -0.00035 -0.00015 -0.00050 1.66163 A52 1.87549 -0.00001 0.00006 -0.00003 0.00003 1.87552 A53 1.91922 0.00002 0.00015 0.00011 0.00026 1.91948 A54 1.90726 0.00001 0.00013 -0.00002 0.00011 1.90737 A55 0.72401 0.00000 -0.00001 0.00011 0.00010 0.72411 A56 0.76921 0.00000 -0.00018 0.00011 -0.00007 0.76914 A57 1.63741 -0.00001 -0.00032 -0.00019 -0.00050 1.63691 A58 2.39194 0.00000 0.00031 0.00010 0.00041 2.39236 A59 0.77558 0.00001 0.00004 0.00015 0.00019 0.77577 A60 0.65829 0.00001 -0.00008 0.00015 0.00007 0.65835 A61 1.23539 -0.00001 -0.00022 -0.00022 -0.00045 1.23494 A62 2.68840 0.00001 0.00064 0.00004 0.00068 2.68909 A63 1.26946 0.00000 0.00011 0.00013 0.00025 1.26971 A64 1.50619 0.00000 -0.00098 0.00004 -0.00094 1.50525 A65 1.36721 0.00000 -0.00015 0.00017 0.00002 1.36723 A66 1.23483 0.00000 -0.00086 0.00000 -0.00086 1.23396 A67 2.01295 -0.00001 -0.00003 -0.00019 -0.00022 2.01273 A68 2.18110 0.00000 0.00002 0.00010 0.00012 2.18122 A69 2.08914 0.00000 0.00000 0.00009 0.00009 2.08923 A70 0.40694 0.00000 -0.00008 0.00006 -0.00003 0.40692 A71 0.44120 0.00000 -0.00025 0.00006 -0.00019 0.44101 A72 0.85752 0.00000 -0.00039 -0.00001 -0.00039 0.85713 A73 2.27221 0.00000 -0.00054 -0.00003 -0.00057 2.27163 A74 0.37793 0.00000 -0.00004 0.00005 0.00000 0.37794 A75 1.13464 0.00000 -0.00054 0.00012 -0.00042 1.13422 A76 1.89759 0.00000 -0.00052 -0.00003 -0.00055 1.89704 A77 1.69396 0.00000 0.00090 -0.00016 0.00074 1.69470 A78 1.87089 0.00000 -0.00018 -0.00013 -0.00032 1.87058 A79 2.01524 0.00000 0.00062 -0.00007 0.00055 2.01580 A80 2.12663 0.00000 -0.00009 -0.00002 -0.00011 2.12651 A81 2.12692 0.00000 0.00004 -0.00005 -0.00001 2.12690 A82 2.02964 0.00001 0.00005 0.00008 0.00012 2.02977 D1 3.11246 0.00000 -0.00061 0.00004 -0.00057 3.11189 D2 -0.02930 -0.00001 -0.00054 -0.00011 -0.00066 -0.02996 D3 1.76222 0.00000 0.00041 -0.00016 0.00026 1.76248 D4 2.02783 0.00000 0.00046 -0.00016 0.00030 2.02814 D5 -1.11602 0.00001 -0.00037 0.00007 -0.00031 -1.11633 D6 2.02541 0.00000 -0.00031 -0.00009 -0.00040 2.02501 D7 -2.46626 0.00000 0.00065 -0.00013 0.00052 -2.46574 D8 -2.20065 0.00000 0.00069 -0.00013 0.00056 -2.20008 D9 0.91764 0.00000 -0.00009 0.00007 -0.00002 0.91762 D10 -2.22412 -0.00001 -0.00002 -0.00009 -0.00011 -2.22423 D11 -0.43260 0.00000 0.00094 -0.00014 0.00080 -0.43180 D12 -0.16698 -0.00001 0.00098 -0.00013 0.00084 -0.16614 D13 1.50292 0.00000 -0.00088 0.00014 -0.00074 1.50218 D14 -1.63884 0.00000 -0.00081 -0.00002 -0.00083 -1.63967 D15 0.15268 0.00000 0.00015 -0.00006 0.00009 0.15277 D16 0.41829 0.00000 0.00019 -0.00006 0.00013 0.41843 D17 2.72565 0.00000 -0.00068 -0.00016 -0.00083 2.72482 D18 3.12677 0.00000 -0.00068 -0.00017 -0.00085 3.12592 D19 -2.16075 0.00000 -0.00181 0.00015 -0.00166 -2.16241 D20 1.62369 0.00000 -0.00171 0.00015 -0.00155 1.62214 D21 0.44663 0.00000 -0.00002 -0.00005 -0.00007 0.44656 D22 0.84775 0.00000 -0.00002 -0.00006 -0.00008 0.84767 D23 1.84341 0.00000 -0.00115 0.00026 -0.00090 1.84251 D24 -0.65533 0.00000 -0.00105 0.00026 -0.00078 -0.65611 D25 2.07563 0.00000 0.00061 -0.00014 0.00047 2.07610 D26 2.47675 0.00000 0.00061 -0.00016 0.00046 2.47720 D27 -2.81077 0.00001 -0.00052 0.00016 -0.00036 -2.81113 D28 0.97367 0.00000 -0.00042 0.00017 -0.00025 0.97342 D29 3.13409 0.00000 0.00066 -0.00020 0.00046 3.13455 D30 -2.74797 0.00000 0.00066 -0.00022 0.00044 -2.74753 D31 -1.75231 0.00000 -0.00047 0.00010 -0.00037 -1.75268 D32 2.03213 0.00000 -0.00037 0.00011 -0.00026 2.03188 D33 2.22892 -0.00001 -0.00076 -0.00003 -0.00079 2.22813 D34 -3.13904 0.00000 -0.00019 0.00010 -0.00009 -3.13913 D35 0.00532 0.00000 -0.00001 0.00016 0.00015 0.00547 D36 1.08614 0.00000 0.00059 0.00012 0.00071 1.08686 D37 1.44328 0.00000 0.00075 0.00008 0.00083 1.44411 D38 0.00238 -0.00001 -0.00011 -0.00007 -0.00018 0.00220 D39 -3.13645 0.00000 0.00006 0.00000 0.00006 -3.13639 D40 -2.05562 0.00000 0.00066 -0.00004 0.00062 -2.05500 D41 -1.69848 0.00000 0.00082 -0.00009 0.00073 -1.69775 D42 2.38356 0.00000 -0.00017 -0.00007 -0.00024 2.38332 D43 -0.75527 0.00000 0.00001 -0.00001 0.00000 -0.75527 D44 0.32556 0.00000 0.00061 -0.00005 0.00056 0.32612 D45 0.68270 0.00000 0.00077 -0.00009 0.00067 0.68338 D46 1.88376 0.00000 0.00021 -0.00033 -0.00012 1.88364 D47 -1.25507 0.00000 0.00038 -0.00027 0.00012 -1.25495 D48 -0.17424 0.00000 0.00098 -0.00030 0.00068 -0.17356 D49 0.18290 0.00000 0.00114 -0.00035 0.00079 0.18370 D50 -2.80822 0.00000 -0.00046 0.00017 -0.00030 -2.80852 D51 -1.74977 0.00000 -0.00041 0.00011 -0.00030 -1.75007 D52 -2.15856 0.00000 -0.00169 0.00018 -0.00151 -2.16006 D53 1.84619 0.00000 -0.00113 0.00024 -0.00089 1.84530 D54 0.97694 0.00000 -0.00043 0.00013 -0.00030 0.97664 D55 2.03540 0.00000 -0.00038 0.00007 -0.00031 2.03509 D56 1.62661 0.00000 -0.00166 0.00014 -0.00151 1.62510 D57 -0.65183 0.00000 -0.00110 0.00020 -0.00090 -0.65273 D58 2.07533 0.00000 0.00064 -0.00013 0.00051 2.07584 D59 3.13379 0.00000 0.00069 -0.00019 0.00051 3.13429 D60 2.72500 0.00000 -0.00059 -0.00011 -0.00070 2.72430 D61 0.44656 0.00000 -0.00003 -0.00005 -0.00008 0.44647 D62 2.47653 0.00000 0.00064 -0.00014 0.00050 2.47703 D63 -2.74820 0.00000 0.00069 -0.00020 0.00049 -2.74770 D64 3.12620 0.00000 -0.00059 -0.00013 -0.00071 3.12549 D65 0.84776 0.00000 -0.00003 -0.00007 -0.00010 0.84766 D66 0.61954 0.00001 0.00055 0.00001 0.00055 0.62009 D67 -2.60597 0.00000 -0.00010 -0.00013 -0.00023 -2.60619 D68 -1.66120 0.00000 0.00019 -0.00014 0.00006 -1.66114 D69 -0.39654 0.00000 -0.00056 0.00019 -0.00038 -0.39691 D70 -2.15085 0.00000 -0.00055 0.00021 -0.00035 -2.15119 D71 1.61913 0.00000 -0.00043 0.00010 -0.00032 1.61880 D72 2.56389 0.00000 -0.00013 0.00010 -0.00004 2.56385 D73 -2.45463 0.00000 -0.00089 0.00042 -0.00047 -2.45510 D74 2.07424 0.00001 -0.00088 0.00044 -0.00044 2.07380 D75 -2.91962 0.00000 0.00023 -0.00024 -0.00001 -2.91963 D76 -1.97486 0.00000 0.00052 -0.00025 0.00027 -1.97458 D77 -0.71019 0.00000 -0.00024 0.00008 -0.00016 -0.71035 D78 -2.46450 0.00000 -0.00023 0.00010 -0.00013 -2.46463 D79 2.77130 0.00000 0.00031 -0.00020 0.00012 2.77142 D80 -2.56712 0.00000 0.00061 -0.00021 0.00040 -2.56672 D81 -1.30245 0.00000 -0.00015 0.00012 -0.00003 -1.30249 D82 -3.05676 0.00000 -0.00014 0.00014 0.00000 -3.05677 D83 -0.70860 0.00000 -0.00026 0.00005 -0.00021 -0.70881 D84 -1.30050 0.00000 -0.00016 0.00009 -0.00007 -1.30057 D85 -0.39507 0.00000 -0.00059 0.00016 -0.00043 -0.39550 D86 -2.45416 0.00001 -0.00091 0.00041 -0.00050 -2.45467 D87 -2.46422 0.00000 -0.00022 0.00009 -0.00013 -2.46435 D88 -3.05612 0.00000 -0.00013 0.00013 0.00001 -3.05611 D89 -2.15069 0.00000 -0.00055 0.00020 -0.00035 -2.15105 D90 2.07340 0.00001 -0.00088 0.00045 -0.00042 2.07298 D91 -2.91984 0.00000 0.00022 -0.00025 -0.00003 -2.91987 D92 2.77145 0.00000 0.00031 -0.00021 0.00011 2.77156 D93 -2.60631 0.00000 -0.00011 -0.00014 -0.00025 -2.60656 D94 1.61779 0.00000 -0.00044 0.00011 -0.00032 1.61746 D95 -1.97404 0.00000 0.00052 -0.00026 0.00025 -1.97378 D96 -2.56593 0.00000 0.00061 -0.00022 0.00039 -2.56554 D97 -1.66051 0.00000 0.00019 -0.00015 0.00003 -1.66048 D98 2.56359 0.00000 -0.00014 0.00010 -0.00004 2.56355 D99 2.07707 0.00000 0.00084 -0.00035 0.00049 2.07756 D100 0.98365 0.00000 -0.00087 0.00028 -0.00058 0.98306 D101 -0.43306 0.00000 0.00098 -0.00012 0.00086 -0.43220 D102 -0.16736 0.00000 0.00102 -0.00012 0.00091 -0.16645 D103 0.91393 0.00000 -0.00010 0.00008 -0.00002 0.91391 D104 -2.22846 -0.00001 0.00006 -0.00001 0.00004 -2.22841 D105 0.15244 0.00000 0.00016 -0.00005 0.00011 0.15255 D106 0.41815 0.00000 0.00020 -0.00005 0.00015 0.41830 D107 1.49944 0.00000 -0.00092 0.00014 -0.00077 1.49866 D108 -1.64295 0.00000 -0.00076 0.00005 -0.00071 -1.64366 D109 1.76244 0.00000 0.00036 -0.00019 0.00016 1.76260 D110 2.02814 0.00000 0.00040 -0.00019 0.00021 2.02834 D111 3.10943 0.00000 -0.00073 0.00001 -0.00072 3.10871 D112 -0.03296 -0.00001 -0.00057 -0.00009 -0.00066 -0.03362 D113 -2.46610 0.00000 0.00059 -0.00017 0.00042 -2.46568 D114 -2.20040 0.00000 0.00063 -0.00017 0.00046 -2.19993 D115 -1.11911 0.00000 -0.00049 0.00003 -0.00046 -1.11957 D116 2.02169 0.00000 -0.00033 -0.00007 -0.00040 2.02129 D117 0.32752 0.00000 0.00058 -0.00008 0.00050 0.32802 D118 0.68575 0.00000 0.00073 -0.00014 0.00060 0.68634 D119 2.38430 0.00000 -0.00018 -0.00010 -0.00029 2.38402 D120 -0.75457 0.00000 -0.00004 -0.00004 -0.00008 -0.75465 D121 -0.17303 0.00000 0.00097 -0.00033 0.00064 -0.17239 D122 0.18520 0.00000 0.00112 -0.00039 0.00073 0.18594 D123 1.88376 0.00000 0.00020 -0.00035 -0.00015 1.88361 D124 -1.25512 0.00000 0.00035 -0.00029 0.00006 -1.25506 D125 1.08791 0.00000 0.00057 0.00009 0.00066 1.08857 D126 1.44614 0.00000 0.00072 0.00003 0.00075 1.44689 D127 -3.13849 0.00000 -0.00020 0.00007 -0.00013 -3.13862 D128 0.00582 0.00000 -0.00006 0.00013 0.00008 0.00590 D129 -2.05451 0.00000 0.00073 -0.00001 0.00073 -2.05379 D130 -1.69628 0.00000 0.00088 -0.00007 0.00082 -1.69546 D131 0.00227 0.00000 -0.00003 -0.00003 -0.00006 0.00221 D132 -3.13660 0.00000 0.00011 0.00003 0.00014 -3.13646 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-6.742542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733369 1.061648 0.251839 2 1 0 0.744101 1.066543 1.336722 3 1 0 1.210606 1.978976 -0.083155 4 6 0 1.511068 -0.122453 -0.265836 5 1 0 1.531871 -0.227037 -1.337371 6 6 0 2.140135 -0.998986 0.487122 7 1 0 2.681522 -1.823613 0.064238 8 1 0 2.138158 -0.930590 1.559540 9 6 0 -0.733196 1.060637 -0.252491 10 1 0 -0.744210 1.065326 -1.337363 11 1 0 -1.211542 1.977415 0.082476 12 6 0 -1.509407 -0.124265 0.265624 13 1 0 -1.527205 -0.230347 1.337068 14 6 0 -2.140965 -0.999510 -0.486736 15 1 0 -2.681471 -1.824497 -0.063424 16 1 0 -2.142097 -0.929631 -1.559060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086953 1.751060 0.000000 4 C 1.508277 2.137789 2.130646 0.000000 5 H 2.196339 3.073224 2.557883 1.076828 0.000000 6 C 2.506105 2.633845 3.171355 1.315667 2.072357 7 H 3.486435 3.704837 4.079828 2.091138 2.415629 8 H 2.766320 2.445728 3.467618 2.092445 3.042148 9 C 1.550859 2.169802 2.156476 2.537046 2.822339 10 H 2.169981 3.060359 2.495817 2.765008 2.617393 11 H 2.156384 2.495468 2.427806 3.455919 3.794983 12 C 2.537050 2.764701 3.455972 3.066875 3.439408 13 H 2.820845 2.615484 3.793909 3.436865 4.063321 14 C 3.613262 3.989634 4.501920 3.762362 3.848379 15 H 4.482227 4.696069 5.441972 4.529383 4.682635 16 H 3.938636 4.549769 4.677489 3.958482 3.747109 6 7 8 9 10 6 C 0.000000 7 H 1.073285 0.000000 8 H 1.074598 1.824461 0.000000 9 C 3.611800 4.481017 3.936129 0.000000 10 H 3.988680 4.695327 4.547941 1.084938 0.000000 11 H 4.500716 5.440965 4.675330 1.086969 1.751070 12 C 3.759435 4.526833 3.953366 1.508290 2.137807 13 H 3.842212 4.676748 3.738278 2.196311 3.073178 14 C 4.390468 4.923322 4.743721 2.506170 2.634015 15 H 4.922647 5.364513 5.163517 3.486476 3.704993 16 H 4.746491 5.167359 5.295871 2.766458 2.446035 11 12 13 14 15 11 H 0.000000 12 C 2.130570 0.000000 13 H 2.558878 1.076830 0.000000 14 C 3.170159 1.315661 2.072335 0.000000 15 H 4.078788 2.091123 2.415579 1.073286 0.000000 16 H 3.465760 2.092458 3.042145 1.074600 1.824455 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 -0.761214 1.074542 -0.150602 2 1 0 -0.919341 1.078642 -1.223956 3 1 0 -1.188930 1.991924 0.245550 4 6 0 -1.460729 -0.109490 0.468789 5 1 0 -1.335609 -0.213301 1.533273 6 6 0 -2.185889 -0.986822 -0.191069 7 1 0 -2.664350 -1.811356 0.302043 8 1 0 -2.329762 -0.919209 -1.253844 9 6 0 0.760300 1.074482 0.149662 10 1 0 0.918700 1.079967 1.222961 11 1 0 1.188213 1.991207 -0.247839 12 6 0 1.459449 -0.110488 -0.468377 13 1 0 1.331469 -0.217344 -1.532222 14 6 0 2.187861 -0.984932 0.191720 15 1 0 2.666205 -1.810012 -0.300593 16 1 0 2.334733 -0.914270 1.253887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452063 2.1862106 1.7837032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7332054851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691666956 A.U. after 8 cycles Convg = 0.4265D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006982 0.000009699 0.000013779 2 1 -0.000003408 0.000001649 0.000001250 3 1 -0.000008983 0.000004598 -0.000001733 4 6 -0.000034422 -0.000045838 -0.000002699 5 1 0.000005702 0.000011044 0.000001485 6 6 0.000006811 0.000009555 0.000001003 7 1 -0.000002516 0.000001082 -0.000003714 8 1 0.000005023 0.000003002 -0.000005881 9 6 0.000006846 0.000014876 -0.000005811 10 1 0.000013004 0.000003729 -0.000003519 11 1 0.000007204 0.000004397 -0.000003179 12 6 0.000019832 -0.000035222 0.000010326 13 1 -0.000009911 0.000011738 -0.000001371 14 6 -0.000004641 0.000003932 -0.000009909 15 1 0.000006090 -0.000000391 0.000003842 16 1 0.000000351 0.000002151 0.000006130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045838 RMS 0.000012006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009754 RMS 0.000002161 Search for a local minimum. Step number 38 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 28 30 31 32 33 34 35 36 37 38 DE= -9.56D-08 DEPred=-6.74D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.70D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 1 1 1 1 1 -1 0 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00014 0.00062 0.00363 0.00794 0.01137 Eigenvalues --- 0.01510 0.01719 0.01915 0.02322 0.02668 Eigenvalues --- 0.02858 0.03104 0.03382 0.03838 0.04239 Eigenvalues --- 0.04328 0.04550 0.04978 0.05444 0.05969 Eigenvalues --- 0.06894 0.07330 0.07606 0.07782 0.08078 Eigenvalues --- 0.08910 0.09750 0.10630 0.15597 0.21600 Eigenvalues --- 0.22910 0.23527 0.25955 0.26514 0.27600 Eigenvalues --- 0.28289 0.28436 0.29581 0.29742 0.36486 Eigenvalues --- 0.36824 0.39634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.11706744D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49724 -0.51930 -0.11621 0.17970 -0.04143 Iteration 1 RMS(Cart)= 0.00012600 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R2 2.05404 0.00000 0.00001 -0.00001 0.00000 2.05404 R3 2.85023 0.00001 -0.00002 0.00004 0.00002 2.85025 R4 2.93070 0.00000 -0.00005 -0.00001 -0.00006 2.93064 R5 4.10067 0.00000 -0.00015 0.00001 -0.00015 4.10052 R6 4.07498 0.00000 -0.00008 0.00002 -0.00006 4.07492 R7 4.79433 0.00000 -0.00018 -0.00006 -0.00023 4.79410 R8 4.10033 0.00000 -0.00009 0.00002 -0.00007 4.10026 R9 5.22453 0.00000 -0.00037 -0.00007 -0.00045 5.22408 R10 4.07515 -0.00001 -0.00011 0.00001 -0.00010 4.07505 R11 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R12 2.48625 0.00000 0.00000 -0.00002 -0.00002 2.48623 R13 4.79432 0.00000 -0.00020 -0.00006 -0.00025 4.79407 R14 5.22511 0.00000 -0.00049 -0.00010 -0.00059 5.22452 R15 7.10983 0.00000 -0.00047 -0.00001 -0.00048 7.10935 R16 7.48045 0.00000 -0.00071 0.00014 -0.00058 7.47987 R17 2.02821 0.00000 -0.00002 0.00002 0.00000 2.02821 R18 2.03070 0.00000 0.00000 -0.00002 -0.00002 2.03067 R19 7.10430 0.00000 -0.00041 0.00004 -0.00037 7.10393 R20 8.29678 0.00000 -0.00094 0.00025 -0.00069 8.29609 R21 9.30245 0.00000 -0.00110 0.00029 -0.00082 9.30164 R22 8.96957 0.00000 -0.00127 0.00040 -0.00087 8.96870 R23 9.30373 0.00000 -0.00110 0.00030 -0.00080 9.30293 R24 7.47078 0.00000 -0.00064 0.00022 -0.00042 7.47036 R25 8.96433 0.00000 -0.00125 0.00044 -0.00080 8.96353 R26 2.05024 0.00000 0.00000 0.00000 -0.00001 2.05023 R27 2.05407 0.00000 0.00001 -0.00001 0.00000 2.05407 R28 2.85025 0.00001 -0.00002 0.00004 0.00002 2.85028 R29 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03491 R30 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R31 2.02822 0.00000 -0.00002 0.00002 0.00000 2.02822 R32 2.03070 0.00000 0.00000 -0.00002 -0.00002 2.03067 A1 1.87552 0.00000 0.00002 0.00001 0.00003 1.87555 A2 1.91946 0.00000 0.00009 0.00001 0.00010 1.91956 A3 2.40244 0.00000 0.00000 0.00002 0.00002 2.40247 A4 1.65644 0.00000 0.00003 0.00003 0.00006 1.65650 A5 1.90751 0.00000 0.00006 -0.00001 0.00006 1.90757 A6 1.64268 0.00000 -0.00001 0.00002 0.00001 1.64269 A7 1.58419 0.00000 -0.00013 0.00003 -0.00010 1.58409 A8 2.47236 0.00000 -0.00003 0.00005 0.00002 2.47238 A9 2.45199 0.00000 -0.00008 -0.00006 -0.00014 2.45185 A10 1.66163 0.00000 -0.00002 -0.00005 -0.00007 1.66156 A11 0.83338 0.00000 0.00003 0.00000 0.00003 0.83340 A12 0.93083 0.00000 0.00007 0.00002 0.00009 0.93092 A13 0.92932 0.00000 0.00006 0.00001 0.00007 0.92939 A14 2.01279 0.00000 -0.00010 0.00002 -0.00008 2.01271 A15 2.18113 0.00000 0.00006 -0.00002 0.00004 2.18117 A16 1.26889 0.00000 0.00007 0.00001 0.00009 1.26898 A17 1.36572 0.00000 0.00016 -0.00001 0.00015 1.36587 A18 2.08926 0.00000 0.00004 0.00000 0.00004 2.08930 A19 1.63846 0.00000 -0.00003 -0.00005 -0.00008 1.63838 A20 1.23645 0.00000 -0.00008 -0.00005 -0.00013 1.23632 A21 1.50844 0.00000 0.00022 -0.00008 0.00014 1.50858 A22 1.23760 0.00000 0.00017 -0.00006 0.00010 1.23770 A23 2.39003 0.00000 -0.00002 0.00010 0.00008 2.39012 A24 2.68593 0.00001 -0.00009 0.00014 0.00005 2.68598 A25 0.72328 0.00000 0.00008 0.00000 0.00008 0.72336 A26 0.76763 0.00000 0.00013 -0.00003 0.00010 0.76773 A27 0.77511 0.00000 0.00012 0.00000 0.00012 0.77523 A28 0.65713 0.00000 0.00015 -0.00002 0.00013 0.65726 A29 2.12653 0.00000 -0.00006 0.00001 -0.00004 2.12648 A30 2.12687 0.00000 -0.00001 0.00000 0.00000 2.12687 A31 0.85940 0.00000 0.00008 -0.00009 -0.00001 0.85940 A32 1.13669 0.00000 0.00022 -0.00012 0.00010 1.13679 A33 2.02978 0.00000 0.00006 -0.00001 0.00005 2.02983 A34 2.27212 0.00000 -0.00004 0.00001 -0.00003 2.27209 A35 1.89775 0.00000 -0.00007 0.00003 -0.00004 1.89770 A36 1.87177 0.00000 -0.00019 0.00005 -0.00014 1.87163 A37 1.69157 0.00000 -0.00025 0.00013 -0.00012 1.69145 A38 2.01266 0.00000 -0.00012 0.00009 -0.00003 2.01263 A39 0.40674 0.00000 0.00008 -0.00003 0.00006 0.40680 A40 0.44032 0.00000 0.00010 -0.00004 0.00006 0.44038 A41 0.37792 0.00000 0.00005 -0.00002 0.00004 0.37796 A42 0.83339 0.00000 0.00003 0.00000 0.00003 0.83341 A43 0.93085 0.00000 0.00006 0.00002 0.00008 0.93093 A44 2.40279 0.00000 -0.00006 0.00000 -0.00006 2.40274 A45 1.64248 0.00000 0.00003 0.00003 0.00006 1.64254 A46 0.92934 0.00000 0.00006 0.00001 0.00007 0.92941 A47 1.65673 0.00000 -0.00002 0.00002 -0.00001 1.65672 A48 1.58410 0.00000 -0.00011 0.00004 -0.00008 1.58402 A49 2.45191 0.00000 -0.00006 -0.00006 -0.00012 2.45180 A50 2.47224 0.00000 0.00000 0.00005 0.00005 2.47229 A51 1.66163 0.00000 -0.00001 -0.00005 -0.00006 1.66156 A52 1.87552 0.00000 0.00001 0.00002 0.00003 1.87555 A53 1.91948 0.00000 0.00010 0.00001 0.00010 1.91958 A54 1.90737 0.00000 0.00007 0.00000 0.00007 1.90745 A55 0.72411 0.00000 0.00007 -0.00001 0.00006 0.72417 A56 0.76914 0.00000 0.00012 -0.00004 0.00007 0.76921 A57 1.63691 0.00000 -0.00004 -0.00004 -0.00008 1.63683 A58 2.39236 0.00000 -0.00004 0.00008 0.00003 2.39239 A59 0.77577 0.00000 0.00011 0.00000 0.00010 0.77587 A60 0.65835 0.00000 0.00014 -0.00004 0.00011 0.65846 A61 1.23494 0.00000 -0.00008 -0.00004 -0.00012 1.23482 A62 2.68909 0.00000 -0.00013 0.00010 -0.00003 2.68906 A63 1.26971 0.00000 0.00006 0.00000 0.00006 1.26977 A64 1.50525 0.00000 0.00021 -0.00005 0.00016 1.50541 A65 1.36723 0.00000 0.00014 -0.00002 0.00012 1.36734 A66 1.23396 0.00000 0.00017 -0.00003 0.00013 1.23409 A67 2.01273 0.00000 -0.00011 0.00002 -0.00009 2.01264 A68 2.18122 0.00000 0.00006 -0.00002 0.00004 2.18126 A69 2.08923 0.00000 0.00005 0.00000 0.00006 2.08929 A70 0.40692 0.00000 0.00008 -0.00003 0.00005 0.40696 A71 0.44101 0.00000 0.00010 -0.00005 0.00005 0.44106 A72 0.85713 0.00000 0.00010 -0.00006 0.00004 0.85717 A73 2.27163 0.00000 -0.00004 -0.00001 -0.00005 2.27158 A74 0.37794 0.00000 0.00005 -0.00002 0.00004 0.37797 A75 1.13422 0.00000 0.00024 -0.00009 0.00015 1.13437 A76 1.89704 0.00000 -0.00007 0.00002 -0.00006 1.89698 A77 1.69470 0.00000 -0.00027 0.00011 -0.00016 1.69454 A78 1.87058 0.00000 -0.00019 0.00005 -0.00014 1.87043 A79 2.01580 0.00000 -0.00014 0.00007 -0.00007 2.01572 A80 2.12651 0.00000 -0.00006 0.00001 -0.00005 2.12646 A81 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A82 2.02977 0.00000 0.00006 -0.00001 0.00004 2.02981 D1 3.11189 0.00000 0.00016 -0.00011 0.00004 3.11194 D2 -0.02996 0.00000 0.00008 -0.00020 -0.00012 -0.03008 D3 1.76248 0.00000 -0.00018 -0.00002 -0.00021 1.76227 D4 2.02814 0.00000 -0.00019 -0.00002 -0.00022 2.02792 D5 -1.11633 0.00000 0.00027 -0.00010 0.00017 -1.11616 D6 2.02501 0.00000 0.00019 -0.00019 0.00000 2.02501 D7 -2.46574 0.00000 -0.00007 -0.00001 -0.00008 -2.46582 D8 -2.20008 0.00000 -0.00008 -0.00001 -0.00009 -2.20017 D9 0.91762 0.00000 0.00005 -0.00011 -0.00006 0.91755 D10 -2.22423 -0.00001 -0.00003 -0.00020 -0.00023 -2.22446 D11 -0.43180 0.00000 -0.00029 -0.00002 -0.00031 -0.43211 D12 -0.16614 0.00000 -0.00030 -0.00002 -0.00032 -0.16646 D13 1.50218 0.00000 0.00027 -0.00009 0.00019 1.50237 D14 -1.63967 0.00000 0.00020 -0.00018 0.00002 -1.63964 D15 0.15277 0.00000 -0.00007 0.00001 -0.00006 0.15271 D16 0.41843 0.00000 -0.00008 0.00001 -0.00007 0.41836 D17 2.72482 0.00000 0.00005 -0.00005 0.00000 2.72482 D18 3.12592 0.00000 0.00003 -0.00004 -0.00001 3.12591 D19 -2.16241 0.00000 0.00044 -0.00009 0.00035 -2.16206 D20 1.62214 0.00000 0.00048 -0.00014 0.00033 1.62247 D21 0.44656 0.00000 -0.00002 0.00000 -0.00002 0.44654 D22 0.84767 0.00000 -0.00004 0.00000 -0.00004 0.84763 D23 1.84251 0.00000 0.00037 -0.00004 0.00033 1.84284 D24 -0.65611 0.00000 0.00041 -0.00010 0.00031 -0.65581 D25 2.07610 0.00000 -0.00020 -0.00003 -0.00024 2.07587 D26 2.47720 0.00000 -0.00022 -0.00003 -0.00025 2.47695 D27 -2.81113 0.00000 0.00019 -0.00008 0.00012 -2.81101 D28 0.97342 0.00000 0.00023 -0.00013 0.00010 0.97352 D29 3.13455 0.00000 -0.00022 -0.00005 -0.00027 3.13429 D30 -2.74753 0.00000 -0.00023 -0.00005 -0.00028 -2.74781 D31 -1.75268 0.00000 0.00018 -0.00009 0.00009 -1.75259 D32 2.03188 0.00000 0.00021 -0.00015 0.00007 2.03194 D33 2.22813 0.00000 0.00009 0.00000 0.00009 2.22822 D34 -3.13913 0.00000 -0.00006 0.00007 0.00002 -3.13911 D35 0.00547 0.00000 0.00006 0.00003 0.00009 0.00555 D36 1.08686 0.00000 -0.00006 0.00009 0.00003 1.08689 D37 1.44411 0.00000 -0.00011 0.00011 0.00000 1.44411 D38 0.00220 0.00000 -0.00014 -0.00002 -0.00016 0.00204 D39 -3.13639 0.00000 -0.00002 -0.00007 -0.00009 -3.13648 D40 -2.05500 0.00000 -0.00014 0.00000 -0.00014 -2.05515 D41 -1.69775 0.00000 -0.00019 0.00002 -0.00018 -1.69793 D42 2.38332 0.00000 -0.00016 0.00007 -0.00009 2.38323 D43 -0.75527 0.00000 -0.00005 0.00002 -0.00002 -0.75529 D44 0.32612 0.00000 -0.00017 0.00009 -0.00008 0.32604 D45 0.68338 0.00000 -0.00022 0.00011 -0.00011 0.68326 D46 1.88364 0.00000 -0.00036 0.00002 -0.00034 1.88330 D47 -1.25495 0.00000 -0.00024 -0.00002 -0.00027 -1.25522 D48 -0.17356 0.00000 -0.00036 0.00004 -0.00032 -0.17388 D49 0.18370 0.00000 -0.00041 0.00006 -0.00036 0.18334 D50 -2.80852 0.00000 0.00022 -0.00009 0.00013 -2.80839 D51 -1.75007 0.00000 0.00020 -0.00010 0.00010 -1.74997 D52 -2.16006 0.00000 0.00050 -0.00009 0.00041 -2.15965 D53 1.84530 0.00000 0.00037 -0.00006 0.00031 1.84561 D54 0.97664 0.00000 0.00022 -0.00016 0.00006 0.97670 D55 2.03509 0.00000 0.00021 -0.00018 0.00003 2.03512 D56 1.62510 0.00000 0.00051 -0.00016 0.00034 1.62544 D57 -0.65273 0.00000 0.00037 -0.00014 0.00023 -0.65249 D58 2.07584 0.00000 -0.00017 -0.00002 -0.00020 2.07565 D59 3.13429 0.00000 -0.00019 -0.00004 -0.00023 3.13406 D60 2.72430 0.00000 0.00011 -0.00003 0.00008 2.72438 D61 0.44647 0.00000 -0.00002 0.00000 -0.00002 0.44645 D62 2.47703 0.00000 -0.00019 -0.00003 -0.00021 2.47682 D63 -2.74770 0.00000 -0.00020 -0.00004 -0.00025 -2.74795 D64 3.12549 0.00000 0.00010 -0.00003 0.00007 3.12556 D65 0.84766 0.00000 -0.00004 0.00000 -0.00004 0.84762 D66 0.62009 0.00000 -0.00006 -0.00002 -0.00008 0.62001 D67 -2.60619 0.00000 -0.00009 0.00001 -0.00008 -2.60627 D68 -1.66114 0.00000 -0.00015 0.00006 -0.00009 -1.66124 D69 -0.39691 0.00000 0.00024 -0.00004 0.00020 -0.39671 D70 -2.15119 0.00000 0.00022 -0.00001 0.00020 -2.15099 D71 1.61880 0.00000 0.00011 -0.00003 0.00008 1.61889 D72 2.56385 0.00000 0.00005 0.00002 0.00007 2.56392 D73 -2.45510 0.00000 0.00044 -0.00008 0.00036 -2.45474 D74 2.07380 0.00000 0.00042 -0.00006 0.00036 2.07417 D75 -2.91963 0.00000 -0.00021 -0.00002 -0.00022 -2.91986 D76 -1.97458 0.00000 -0.00027 0.00003 -0.00024 -1.97482 D77 -0.71035 0.00000 0.00012 -0.00007 0.00005 -0.71030 D78 -2.46463 0.00000 0.00010 -0.00004 0.00006 -2.46457 D79 2.77142 0.00000 -0.00020 -0.00003 -0.00022 2.77120 D80 -2.56672 0.00000 -0.00026 0.00002 -0.00023 -2.56695 D81 -1.30249 0.00000 0.00013 -0.00008 0.00006 -1.30243 D82 -3.05677 0.00000 0.00011 -0.00005 0.00006 -3.05671 D83 -0.70881 0.00000 0.00011 -0.00008 0.00002 -0.70879 D84 -1.30057 0.00000 0.00012 -0.00009 0.00003 -1.30054 D85 -0.39550 0.00000 0.00022 -0.00005 0.00017 -0.39534 D86 -2.45467 0.00000 0.00044 -0.00009 0.00034 -2.45432 D87 -2.46435 0.00000 0.00010 -0.00004 0.00007 -2.46429 D88 -3.05611 0.00000 0.00012 -0.00005 0.00008 -3.05603 D89 -2.15105 0.00000 0.00022 -0.00001 0.00022 -2.15083 D90 2.07298 0.00000 0.00044 -0.00004 0.00039 2.07337 D91 -2.91987 0.00000 -0.00021 -0.00001 -0.00022 -2.92009 D92 2.77156 0.00000 -0.00019 -0.00002 -0.00021 2.77135 D93 -2.60656 0.00000 -0.00009 0.00002 -0.00007 -2.60663 D94 1.61746 0.00000 0.00013 -0.00002 0.00011 1.61757 D95 -1.97378 0.00000 -0.00028 0.00002 -0.00025 -1.97404 D96 -2.56554 0.00000 -0.00026 0.00001 -0.00024 -2.56578 D97 -1.66048 0.00000 -0.00016 0.00005 -0.00011 -1.66058 D98 2.56355 0.00000 0.00005 0.00002 0.00007 2.56362 D99 2.07756 0.00000 -0.00041 0.00009 -0.00032 2.07724 D100 0.98306 0.00000 0.00037 -0.00011 0.00025 0.98332 D101 -0.43220 0.00000 -0.00027 -0.00001 -0.00028 -0.43248 D102 -0.16645 0.00000 -0.00028 -0.00001 -0.00029 -0.16674 D103 0.91391 0.00000 0.00006 -0.00008 -0.00002 0.91390 D104 -2.22841 0.00000 0.00004 -0.00015 -0.00011 -2.22853 D105 0.15255 0.00000 -0.00007 0.00001 -0.00006 0.15250 D106 0.41830 0.00000 -0.00008 0.00001 -0.00007 0.41823 D107 1.49866 0.00000 0.00026 -0.00006 0.00021 1.49887 D108 -1.64366 0.00000 0.00024 -0.00013 0.00011 -1.64355 D109 1.76260 0.00000 -0.00023 -0.00004 -0.00027 1.76233 D110 2.02834 0.00000 -0.00024 -0.00004 -0.00028 2.02806 D111 3.10871 0.00000 0.00010 -0.00011 -0.00001 3.10870 D112 -0.03362 0.00000 0.00008 -0.00018 -0.00010 -0.03372 D113 -2.46568 0.00000 -0.00012 -0.00002 -0.00013 -2.46581 D114 -2.19993 0.00000 -0.00013 -0.00002 -0.00015 -2.20008 D115 -1.11957 0.00000 0.00021 -0.00008 0.00013 -1.11944 D116 2.02129 0.00000 0.00019 -0.00015 0.00003 2.02132 D117 0.32802 0.00000 -0.00019 0.00007 -0.00012 0.32790 D118 0.68634 0.00000 -0.00025 0.00007 -0.00018 0.68616 D119 2.38402 0.00000 -0.00019 0.00003 -0.00015 2.38387 D120 -0.75465 0.00000 -0.00007 0.00000 -0.00007 -0.75472 D121 -0.17239 0.00000 -0.00036 0.00004 -0.00033 -0.17272 D122 0.18594 0.00000 -0.00043 0.00004 -0.00039 0.18554 D123 1.88361 0.00000 -0.00036 0.00000 -0.00036 1.88325 D124 -1.25506 0.00000 -0.00024 -0.00003 -0.00028 -1.25534 D125 1.08857 0.00000 -0.00009 0.00007 -0.00001 1.08856 D126 1.44689 0.00000 -0.00015 0.00008 -0.00007 1.44682 D127 -3.13862 0.00000 -0.00008 0.00004 -0.00004 -3.13866 D128 0.00590 0.00000 0.00003 0.00001 0.00004 0.00594 D129 -2.05379 0.00000 -0.00011 0.00000 -0.00011 -2.05390 D130 -1.69546 0.00000 -0.00018 0.00000 -0.00017 -1.69564 D131 0.00221 0.00000 -0.00011 -0.00003 -0.00014 0.00207 D132 -3.13646 0.00000 0.00001 -0.00007 -0.00006 -3.13652 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.514515D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5509 -DE/DX = 0.0 ! ! R5 R(1,10) 2.17 -DE/DX = 0.0 ! ! R6 R(1,11) 2.1564 -DE/DX = 0.0 ! ! R7 R(1,12) 2.5371 -DE/DX = 0.0 ! ! R8 R(2,9) 2.1698 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7647 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1565 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R13 R(4,9) 2.537 -DE/DX = 0.0 ! ! R14 R(4,10) 2.765 -DE/DX = 0.0 ! ! R15 R(4,14) 3.7624 -DE/DX = 0.0 ! ! R16 R(4,16) 3.9585 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R19 R(6,12) 3.7594 -DE/DX = 0.0 ! ! R20 R(6,14) 4.3905 -DE/DX = 0.0 ! ! R21 R(6,15) 4.9226 -DE/DX = 0.0 ! ! R22 R(6,16) 4.7465 -DE/DX = 0.0 ! ! R23 R(7,14) 4.9233 -DE/DX = 0.0 ! ! R24 R(8,12) 3.9534 -DE/DX = 0.0 ! ! R25 R(8,14) 4.7437 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R27 R(9,11) 1.087 -DE/DX = 0.0 ! ! R28 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4592 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9771 -DE/DX = 0.0 ! ! A3 A(2,1,10) 137.6499 -DE/DX = 0.0 ! ! A4 A(2,1,11) 94.9072 -DE/DX = 0.0 ! ! A5 A(3,1,4) 109.2922 -DE/DX = 0.0 ! ! A6 A(3,1,10) 94.1188 -DE/DX = 0.0 ! ! A7 A(3,1,11) 90.7674 -DE/DX = 0.0 ! ! A8 A(3,1,12) 141.6559 -DE/DX = 0.0 ! ! A9 A(4,1,11) 140.4887 -DE/DX = 0.0 ! ! A10 A(4,1,12) 95.2043 -DE/DX = 0.0 ! ! A11 A(10,1,11) 47.7489 -DE/DX = 0.0 ! ! A12 A(10,1,12) 53.3328 -DE/DX = 0.0 ! ! A13 A(11,1,12) 53.2461 -DE/DX = 0.0 ! ! A14 A(1,4,5) 115.3245 -DE/DX = 0.0 ! ! A15 A(1,4,6) 124.9697 -DE/DX = 0.0 ! ! A16 A(1,4,14) 72.7022 -DE/DX = 0.0 ! ! A17 A(1,4,16) 78.2503 -DE/DX = 0.0 ! ! A18 A(5,4,6) 119.7057 -DE/DX = 0.0 ! ! A19 A(5,4,9) 93.877 -DE/DX = 0.0 ! ! A20 A(5,4,10) 70.8436 -DE/DX = 0.0 ! ! A21 A(5,4,14) 86.4274 -DE/DX = 0.0 ! ! A22 A(5,4,16) 70.9092 -DE/DX = 0.0 ! ! A23 A(6,4,9) 136.9388 -DE/DX = 0.0 ! ! A24 A(6,4,10) 153.8925 -DE/DX = 0.0 ! ! A25 A(9,4,14) 41.4407 -DE/DX = 0.0 ! ! A26 A(9,4,16) 43.9817 -DE/DX = 0.0 ! ! A27 A(10,4,14) 44.4105 -DE/DX = 0.0 ! ! A28 A(10,4,16) 37.6507 -DE/DX = 0.0 ! ! A29 A(4,6,7) 121.8411 -DE/DX = 0.0 ! ! A30 A(4,6,8) 121.8608 -DE/DX = 0.0 ! ! A31 A(4,6,12) 49.2401 -DE/DX = 0.0 ! ! A32 A(4,6,15) 65.1273 -DE/DX = 0.0 ! ! A33 A(7,6,8) 116.2979 -DE/DX = 0.0 ! ! A34 A(7,6,12) 130.1829 -DE/DX = 0.0 ! ! A35 A(7,6,15) 108.7329 -DE/DX = 0.0 ! ! A36 A(7,6,16) 107.2448 -DE/DX = 0.0 ! ! A37 A(8,6,15) 96.92 -DE/DX = 0.0 ! ! A38 A(8,6,16) 115.3172 -DE/DX = 0.0 ! ! A39 A(12,6,15) 23.3047 -DE/DX = 0.0 ! ! A40 A(12,6,16) 25.2284 -DE/DX = 0.0 ! ! A41 A(15,6,16) 21.6533 -DE/DX = 0.0 ! ! A42 A(2,9,3) 47.7497 -DE/DX = 0.0 ! ! A43 A(2,9,4) 53.3339 -DE/DX = 0.0 ! ! A44 A(2,9,10) 137.67 -DE/DX = 0.0 ! ! A45 A(2,9,11) 94.1069 -DE/DX = 0.0 ! ! A46 A(3,9,4) 53.2475 -DE/DX = 0.0 ! ! A47 A(3,9,10) 94.9237 -DE/DX = 0.0 ! ! A48 A(3,9,11) 90.762 -DE/DX = 0.0 ! ! A49 A(3,9,12) 140.4841 -DE/DX = 0.0 ! ! A50 A(4,9,11) 141.6487 -DE/DX = 0.0 ! ! A51 A(4,9,12) 95.2041 -DE/DX = 0.0 ! ! A52 A(10,9,11) 107.4596 -DE/DX = 0.0 ! ! A53 A(10,9,12) 109.9781 -DE/DX = 0.0 ! ! A54 A(11,9,12) 109.2844 -DE/DX = 0.0 ! ! A55 A(1,12,6) 41.4886 -DE/DX = 0.0 ! ! A56 A(1,12,8) 44.0682 -DE/DX = 0.0 ! ! A57 A(1,12,13) 93.7881 -DE/DX = 0.0 ! ! A58 A(1,12,14) 137.0719 -DE/DX = 0.0 ! ! A59 A(2,12,6) 44.4483 -DE/DX = 0.0 ! ! A60 A(2,12,8) 37.7208 -DE/DX = 0.0 ! ! A61 A(2,12,13) 70.7568 -DE/DX = 0.0 ! ! A62 A(2,12,14) 154.0734 -DE/DX = 0.0 ! ! A63 A(6,12,9) 72.7489 -DE/DX = 0.0 ! ! A64 A(6,12,13) 86.2445 -DE/DX = 0.0 ! ! A65 A(8,12,9) 78.3365 -DE/DX = 0.0 ! ! A66 A(8,12,13) 70.7008 -DE/DX = 0.0 ! ! A67 A(9,12,13) 115.321 -DE/DX = 0.0 ! ! A68 A(9,12,14) 124.9749 -DE/DX = 0.0 ! ! A69 A(13,12,14) 119.704 -DE/DX = 0.0 ! ! A70 A(4,14,7) 23.3146 -DE/DX = 0.0 ! ! A71 A(4,14,8) 25.2679 -DE/DX = 0.0 ! ! A72 A(4,14,12) 49.11 -DE/DX = 0.0 ! ! A73 A(4,14,15) 130.1551 -DE/DX = 0.0 ! ! A74 A(7,14,8) 21.6542 -DE/DX = 0.0 ! ! A75 A(7,14,12) 64.9859 -DE/DX = 0.0 ! ! A76 A(7,14,15) 108.6922 -DE/DX = 0.0 ! ! A77 A(7,14,16) 97.0994 -DE/DX = 0.0 ! ! A78 A(8,14,15) 107.1762 -DE/DX = 0.0 ! ! A79 A(8,14,16) 115.4966 -DE/DX = 0.0 ! ! A80 A(12,14,15) 121.8401 -DE/DX = 0.0 ! ! A81 A(12,14,16) 121.8626 -DE/DX = 0.0 ! ! A82 A(15,14,16) 116.2971 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 178.2983 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.7164 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 100.9824 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) 116.2036 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -63.9608 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 116.0245 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -141.2766 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -126.0554 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 52.5756 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -127.4391 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -24.7402 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -9.519 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 86.0688 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) -93.9459 -DE/DX = 0.0 ! ! D15 D(12,1,4,14) 8.753 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 23.9742 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) 156.1206 -DE/DX = 0.0 ! ! D18 D(3,1,12,8) 179.1021 -DE/DX = 0.0 ! ! D19 D(3,1,12,13) -123.8972 -DE/DX = 0.0 ! ! D20 D(3,1,12,14) 92.9418 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) 25.5862 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.5676 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 105.5683 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) -37.5926 -DE/DX = 0.0 ! ! D25 D(10,1,12,6) 118.9519 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) 141.9333 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) -161.066 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) 55.7731 -DE/DX = 0.0 ! ! D29 D(11,1,12,6) 179.5967 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) -157.4218 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) -100.4212 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) 116.4179 -DE/DX = 0.0 ! ! D33 D(1,2,9,12) 127.6624 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) -179.8589 -DE/DX = 0.0 ! ! D35 D(1,4,6,8) 0.3132 -DE/DX = 0.0 ! ! D36 D(1,4,6,12) 62.2724 -DE/DX = 0.0 ! ! D37 D(1,4,6,15) 82.7414 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) 0.1258 -DE/DX = 0.0 ! ! D39 D(5,4,6,8) -179.7022 -DE/DX = 0.0 ! ! D40 D(5,4,6,12) -117.7429 -DE/DX = 0.0 ! ! D41 D(5,4,6,15) -97.2739 -DE/DX = 0.0 ! ! D42 D(9,4,6,7) 136.5543 -DE/DX = 0.0 ! ! D43 D(9,4,6,8) -43.2737 -DE/DX = 0.0 ! ! D44 D(9,4,6,12) 18.6855 -DE/DX = 0.0 ! ! D45 D(9,4,6,15) 39.1545 -DE/DX = 0.0 ! ! D46 D(10,4,6,7) 107.9247 -DE/DX = 0.0 ! ! D47 D(10,4,6,8) -71.9033 -DE/DX = 0.0 ! ! D48 D(10,4,6,12) -9.9441 -DE/DX = 0.0 ! ! D49 D(10,4,6,15) 10.525 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) -160.9163 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) -100.2715 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -123.7624 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 105.7278 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) 55.9573 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) 116.6021 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) 93.1112 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) -37.3986 -DE/DX = 0.0 ! ! D58 D(14,4,9,2) 118.937 -DE/DX = 0.0 ! ! D59 D(14,4,9,3) 179.5818 -DE/DX = 0.0 ! ! D60 D(14,4,9,11) 156.0909 -DE/DX = 0.0 ! ! D61 D(14,4,9,12) 25.5811 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) 141.9233 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) -157.4319 -DE/DX = 0.0 ! ! D64 D(16,4,9,11) 179.0772 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.5675 -DE/DX = 0.0 ! ! D66 D(9,4,10,1) 35.5286 -DE/DX = 0.0 ! ! D67 D(1,4,14,7) -149.3239 -DE/DX = 0.0 ! ! D68 D(1,4,14,8) -95.1766 -DE/DX = 0.0 ! ! D69 D(1,4,14,12) -22.7414 -DE/DX = 0.0 ! ! D70 D(1,4,14,15) -123.2542 -DE/DX = 0.0 ! ! D71 D(5,4,14,7) 92.7506 -DE/DX = 0.0 ! ! D72 D(5,4,14,8) 146.8979 -DE/DX = 0.0 ! ! D73 D(5,4,14,12) -140.6669 -DE/DX = 0.0 ! ! D74 D(5,4,14,15) 118.8203 -DE/DX = 0.0 ! ! D75 D(9,4,14,7) -167.2827 -DE/DX = 0.0 ! ! D76 D(9,4,14,8) -113.1354 -DE/DX = 0.0 ! ! D77 D(9,4,14,12) -40.7002 -DE/DX = 0.0 ! ! D78 D(9,4,14,15) -141.213 -DE/DX = 0.0 ! ! D79 D(10,4,14,7) 158.7905 -DE/DX = 0.0 ! ! D80 D(10,4,14,8) -147.0622 -DE/DX = 0.0 ! ! D81 D(10,4,14,12) -74.627 -DE/DX = 0.0 ! ! D82 D(10,4,14,15) -175.1399 -DE/DX = 0.0 ! ! D83 D(4,6,12,1) -40.6121 -DE/DX = 0.0 ! ! D84 D(4,6,12,2) -74.5171 -DE/DX = 0.0 ! ! D85 D(4,6,12,9) -22.6608 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) -140.6421 -DE/DX = 0.0 ! ! D87 D(7,6,12,1) -141.1971 -DE/DX = 0.0 ! ! D88 D(7,6,12,2) -175.1022 -DE/DX = 0.0 ! ! D89 D(7,6,12,9) -123.2458 -DE/DX = 0.0 ! ! D90 D(7,6,12,13) 118.7729 -DE/DX = 0.0 ! ! D91 D(15,6,12,1) -167.2963 -DE/DX = 0.0 ! ! D92 D(15,6,12,2) 158.7987 -DE/DX = 0.0 ! ! D93 D(15,6,12,9) -149.345 -DE/DX = 0.0 ! ! D94 D(15,6,12,13) 92.6737 -DE/DX = 0.0 ! ! D95 D(16,6,12,1) -113.0895 -DE/DX = 0.0 ! ! D96 D(16,6,12,2) -146.9946 -DE/DX = 0.0 ! ! D97 D(16,6,12,9) -95.1382 -DE/DX = 0.0 ! ! D98 D(16,6,12,13) 146.8805 -DE/DX = 0.0 ! ! D99 D(14,6,16,4) 119.0354 -DE/DX = 0.0 ! ! D100 D(6,8,12,14) 56.3254 -DE/DX = 0.0 ! ! D101 D(3,9,12,6) -24.763 -DE/DX = 0.0 ! ! D102 D(3,9,12,8) -9.5369 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) 52.3634 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) -127.6787 -DE/DX = 0.0 ! ! D105 D(4,9,12,6) 8.7407 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 23.9667 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) 85.8671 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) -94.175 -DE/DX = 0.0 ! ! D109 D(10,9,12,6) 100.9895 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) 116.2156 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) 178.1159 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -1.9262 -DE/DX = 0.0 ! ! D113 D(11,9,12,6) -141.273 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) -126.047 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) -64.1466 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) 115.8112 -DE/DX = 0.0 ! ! D117 D(1,12,14,4) 18.7941 -DE/DX = 0.0 ! ! D118 D(1,12,14,7) 39.3246 -DE/DX = 0.0 ! ! D119 D(1,12,14,15) 136.5941 -DE/DX = 0.0 ! ! D120 D(1,12,14,16) -43.2384 -DE/DX = 0.0 ! ! D121 D(2,12,14,4) -9.8771 -DE/DX = 0.0 ! ! D122 D(2,12,14,7) 10.6534 -DE/DX = 0.0 ! ! D123 D(2,12,14,15) 107.9229 -DE/DX = 0.0 ! ! D124 D(2,12,14,16) -71.9096 -DE/DX = 0.0 ! ! D125 D(9,12,14,4) 62.3704 -DE/DX = 0.0 ! ! D126 D(9,12,14,7) 82.9009 -DE/DX = 0.0 ! ! D127 D(9,12,14,15) -179.8296 -DE/DX = 0.0 ! ! D128 D(9,12,14,16) 0.3379 -DE/DX = 0.0 ! ! D129 D(13,12,14,4) -117.6734 -DE/DX = 0.0 ! ! D130 D(13,12,14,7) -97.1429 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) 0.1266 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) -179.7059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733369 1.061648 0.251839 2 1 0 0.744101 1.066543 1.336722 3 1 0 1.210606 1.978976 -0.083155 4 6 0 1.511068 -0.122453 -0.265836 5 1 0 1.531871 -0.227037 -1.337371 6 6 0 2.140135 -0.998986 0.487122 7 1 0 2.681522 -1.823613 0.064238 8 1 0 2.138158 -0.930590 1.559540 9 6 0 -0.733196 1.060637 -0.252491 10 1 0 -0.744210 1.065326 -1.337363 11 1 0 -1.211542 1.977415 0.082476 12 6 0 -1.509407 -0.124265 0.265624 13 1 0 -1.527205 -0.230347 1.337068 14 6 0 -2.140965 -0.999510 -0.486736 15 1 0 -2.681471 -1.824497 -0.063424 16 1 0 -2.142097 -0.929631 -1.559060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084947 0.000000 3 H 1.086953 1.751060 0.000000 4 C 1.508277 2.137789 2.130646 0.000000 5 H 2.196339 3.073224 2.557883 1.076828 0.000000 6 C 2.506105 2.633845 3.171355 1.315667 2.072357 7 H 3.486435 3.704837 4.079828 2.091138 2.415629 8 H 2.766320 2.445728 3.467618 2.092445 3.042148 9 C 1.550859 2.169802 2.156476 2.537046 2.822339 10 H 2.169981 3.060359 2.495817 2.765008 2.617393 11 H 2.156384 2.495468 2.427806 3.455919 3.794983 12 C 2.537050 2.764701 3.455972 3.066875 3.439408 13 H 2.820845 2.615484 3.793909 3.436865 4.063321 14 C 3.613262 3.989634 4.501920 3.762362 3.848379 15 H 4.482227 4.696069 5.441972 4.529383 4.682635 16 H 3.938636 4.549769 4.677489 3.958482 3.747109 6 7 8 9 10 6 C 0.000000 7 H 1.073285 0.000000 8 H 1.074598 1.824461 0.000000 9 C 3.611800 4.481017 3.936129 0.000000 10 H 3.988680 4.695327 4.547941 1.084938 0.000000 11 H 4.500716 5.440965 4.675330 1.086969 1.751070 12 C 3.759435 4.526833 3.953366 1.508290 2.137807 13 H 3.842212 4.676748 3.738278 2.196311 3.073178 14 C 4.390468 4.923322 4.743721 2.506170 2.634015 15 H 4.922647 5.364513 5.163517 3.486476 3.704993 16 H 4.746491 5.167359 5.295871 2.766458 2.446035 11 12 13 14 15 11 H 0.000000 12 C 2.130570 0.000000 13 H 2.558878 1.076830 0.000000 14 C 3.170159 1.315661 2.072335 0.000000 15 H 4.078788 2.091123 2.415579 1.073286 0.000000 16 H 3.465760 2.092458 3.042145 1.074600 1.824455 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 -0.761214 1.074542 -0.150602 2 1 0 -0.919341 1.078642 -1.223956 3 1 0 -1.188930 1.991924 0.245550 4 6 0 -1.460729 -0.109490 0.468789 5 1 0 -1.335609 -0.213301 1.533273 6 6 0 -2.185889 -0.986822 -0.191069 7 1 0 -2.664350 -1.811356 0.302043 8 1 0 -2.329762 -0.919209 -1.253844 9 6 0 0.760300 1.074482 0.149662 10 1 0 0.918700 1.079967 1.222961 11 1 0 1.188213 1.991207 -0.247839 12 6 0 1.459449 -0.110488 -0.468377 13 1 0 1.331469 -0.217344 -1.532222 14 6 0 2.187861 -0.984932 0.191720 15 1 0 2.666205 -1.810012 -0.300593 16 1 0 2.334733 -0.914270 1.253887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7452063 2.1862106 1.7837032 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15428 Alpha occ. eigenvalues -- -11.15426 -1.09907 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64666 -0.63627 -0.59998 Alpha occ. eigenvalues -- -0.59897 -0.55353 -0.52383 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35708 0.36484 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44020 0.50063 0.52807 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84678 0.90496 0.93237 Alpha virt. eigenvalues -- 0.94760 0.94784 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12179 1.12277 1.14996 Alpha virt. eigenvalues -- 1.19763 1.23007 1.27926 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37258 1.40325 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46234 1.48709 1.62132 1.62821 1.65824 Alpha virt. eigenvalues -- 1.72969 1.76958 1.97846 2.18679 2.25552 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458499 0.391230 0.387712 0.267112 -0.041244 -0.078378 2 H 0.391230 0.501041 -0.023229 -0.050546 0.002268 0.001953 3 H 0.387712 -0.023229 0.503813 -0.048811 -0.000161 0.000543 4 C 0.267112 -0.050546 -0.048811 5.266790 0.398151 0.548970 5 H -0.041244 0.002268 -0.000161 0.398151 0.460999 -0.040205 6 C -0.078378 0.001953 0.000543 0.548970 -0.040205 5.187673 7 H 0.002631 0.000057 -0.000064 -0.051138 -0.002164 0.396368 8 H -0.001965 0.002360 0.000079 -0.055071 0.002328 0.399977 9 C 0.248434 -0.041212 -0.045017 -0.090274 -0.000396 0.000841 10 H -0.041172 0.002907 -0.001294 -0.001252 0.001939 0.000081 11 H -0.045027 -0.001296 -0.001408 0.003922 -0.000024 -0.000049 12 C -0.090226 -0.001258 0.003920 0.001764 0.000185 0.000703 13 H -0.000408 0.001948 -0.000024 0.000187 0.000019 0.000061 14 C 0.000853 0.000080 -0.000049 0.000689 0.000058 -0.000064 15 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 16 H 0.000001 0.000004 0.000000 0.000027 0.000027 0.000000 7 8 9 10 11 12 1 C 0.002631 -0.001965 0.248434 -0.041172 -0.045027 -0.090226 2 H 0.000057 0.002360 -0.041212 0.002907 -0.001296 -0.001258 3 H -0.000064 0.000079 -0.045017 -0.001294 -0.001408 0.003920 4 C -0.051138 -0.055071 -0.090274 -0.001252 0.003922 0.001764 5 H -0.002164 0.002328 -0.000396 0.001939 -0.000024 0.000185 6 C 0.396368 0.399977 0.000841 0.000081 -0.000049 0.000703 7 H 0.467177 -0.021819 -0.000071 0.000001 0.000001 0.000006 8 H -0.021819 0.472012 0.000001 0.000004 0.000000 0.000027 9 C -0.000071 0.000001 5.458629 0.391215 0.387677 0.267048 10 H 0.000001 0.000004 0.391215 0.500993 -0.023225 -0.050537 11 H 0.000001 0.000000 0.387677 -0.023225 0.503853 -0.048846 12 C 0.000006 0.000027 0.267048 -0.050537 -0.048846 5.266695 13 H 0.000001 0.000028 -0.041264 0.002268 -0.000149 0.398151 14 C 0.000004 0.000000 -0.078343 0.001954 0.000526 0.549035 15 H 0.000000 0.000000 0.002631 0.000056 -0.000064 -0.051143 16 H 0.000000 0.000000 -0.001963 0.002359 0.000080 -0.055069 13 14 15 16 1 C -0.000408 0.000853 -0.000071 0.000001 2 H 0.001948 0.000080 0.000001 0.000004 3 H -0.000024 -0.000049 0.000001 0.000000 4 C 0.000187 0.000689 0.000006 0.000027 5 H 0.000019 0.000058 0.000001 0.000027 6 C 0.000061 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000028 0.000000 0.000000 0.000000 9 C -0.041264 -0.078343 0.002631 -0.001963 10 H 0.002268 0.001954 0.000056 0.002359 11 H -0.000149 0.000526 -0.000064 0.000080 12 C 0.398151 0.549035 -0.051143 -0.055069 13 H 0.461025 -0.040205 -0.002165 0.002328 14 C -0.040205 5.187664 0.396373 0.399977 15 H -0.002165 0.396373 0.467191 -0.021821 16 H 0.002328 0.399977 -0.021821 0.472010 Mulliken atomic charges: 1 1 C -0.457980 2 H 0.213693 3 H 0.223990 4 C -0.190525 5 H 0.218220 6 C -0.418479 7 H 0.209011 8 H 0.202038 9 C -0.457935 10 H 0.213704 11 H 0.224030 12 C -0.190455 13 H 0.218199 14 C -0.418552 15 H 0.209000 16 H 0.202039 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020296 4 C 0.027696 6 C -0.007430 9 C -0.020201 12 C 0.027744 14 C -0.007513 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3803 Z= -0.0001 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7341 YY= -38.3912 ZZ= -36.3682 XY= 0.0004 XZ= 0.6200 YZ= 0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9029 YY= 0.4400 ZZ= 2.4629 XY= 0.0004 XZ= 0.6200 YZ= 0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0345 YYY= 1.2382 ZZZ= 0.0035 XYY= -0.0088 XXY= -8.2193 XXZ= 0.0336 XZZ= -0.0076 YZZ= -0.8675 YYZ= -0.0088 XYZ= 0.3103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2838 YYYY= -250.2754 ZZZZ= -92.9489 XXXY= -0.0374 XXXZ= 8.4569 YYYX= 0.0131 YYYZ= 0.0083 ZZZX= 3.2519 ZZZY= 0.0245 XXYY= -136.6789 XXZZ= -121.0454 YYZZ= -59.6660 XXYZ= 0.0020 YYXZ= -3.8721 ZZXY= 0.0099 N-N= 2.187332054851D+02 E-N=-9.757172895118D+02 KE= 2.312791793934D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|16-Feb-2011|0||# opt=mo dredundant hf/3-21g geom=connectivity||chair frozen coordinate 2||0,1| C,0.733368761,1.0616484588,0.2518391244|H,0.7441010526,1.0665432046,1. 3367218982|H,1.2106061702,1.9789760033,-0.0831549165|C,1.5110679766,-0 .1224526023,-0.2658360738|H,1.5318709126,-0.2270370882,-1.337371446|C, 2.1401346395,-0.9989855071,0.4871217237|H,2.6815221068,-1.8236126397,0 .0642383098|H,2.1381579553,-0.9305903301,1.5595395496|C,-0.7331963163, 1.060636798,-0.2524905642|H,-0.7442103785,1.0653260606,-1.3373625388|H ,-1.2115424525,1.9774154581,0.0824758464|C,-1.5094067105,-0.1242654161 ,0.2656237987|H,-1.5272049293,-0.2303468095,1.3370676434|C,-2.14096504 15,-0.9995095542,-0.4867355877|H,-2.6814713236,-1.8244966155,-0.063424 3481|H,-2.1420968325,-0.9296306409,-1.5590602191||Version=IA32W-G09Rev B.01|State=1-A|HF=-231.691667|RMSD=4.265e-009|RMSF=1.201e-005|Dipole=- 0.0000107,0.1496105,-0.0000766|Quadrupole=-2.2086746,0.3270935,1.88158 11,-0.0006651,-0.0934217,-0.0043621|PG=C01 [X(C6H10)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 16 15:00:47 2011.