Entering Link 1 = C:\G09W\l1.exe PID= 1148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_2nd_opt2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.96563 -0.13639 -0.35741 C -0.32127 0.14317 0.08279 H 1.82445 0.10267 0.23841 H 1.13774 -0.60139 -1.31005 H -0.43281 0.60973 1.04546 C -1.47361 -0.14008 -0.63825 H -1.42333 -0.60527 -1.60492 H -2.44608 0.0962 -0.25328 C 0.85583 -1.98386 0.86983 C -0.27776 -2.42252 0.1986 H 1.83938 -2.26672 0.54988 H 0.77936 -1.34689 1.73111 H -0.14009 -3.05874 -0.65763 C -1.57743 -2.09373 0.56022 H -1.77545 -1.46224 1.40603 H -2.42072 -2.45905 0.00782 The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,9) 2.2207 Frozen ! ! R5 R(1,10) 2.6611 estimate D2E/DX2 ! ! R6 R(1,11) 2.4749 estimate D2E/DX2 ! ! R7 R(1,12) 2.4211 estimate D2E/DX2 ! ! R8 R(2,5) 1.0756 estimate D2E/DX2 ! ! R9 R(2,6) 1.3885 estimate D2E/DX2 ! ! R10 R(2,9) 2.5552 estimate D2E/DX2 ! ! R11 R(2,10) 2.5687 estimate D2E/DX2 ! ! R12 R(2,12) 2.4796 estimate D2E/DX2 ! ! R13 R(2,14) 2.6095 estimate D2E/DX2 ! ! R14 R(2,15) 2.5383 estimate D2E/DX2 ! ! R15 R(3,9) 2.3855 estimate D2E/DX2 ! ! R16 R(4,9) 2.5966 estimate D2E/DX2 ! ! R17 R(4,10) 2.7561 estimate D2E/DX2 ! ! R18 R(6,7) 1.074 estimate D2E/DX2 ! ! R19 R(6,8) 1.0723 estimate D2E/DX2 ! ! R20 R(6,10) 2.7092 estimate D2E/DX2 ! ! R21 R(6,14) 2.2943 Frozen ! ! R22 R(6,15) 2.4532 estimate D2E/DX2 ! ! R23 R(6,16) 2.5869 estimate D2E/DX2 ! ! R24 R(7,10) 2.8049 estimate D2E/DX2 ! ! R25 R(7,14) 2.6319 estimate D2E/DX2 ! ! R26 R(8,14) 2.4924 estimate D2E/DX2 ! ! R27 R(9,10) 1.3885 estimate D2E/DX2 ! ! R28 R(9,11) 1.0723 estimate D2E/DX2 ! ! R29 R(9,12) 1.074 estimate D2E/DX2 ! ! R30 R(10,13) 1.0756 estimate D2E/DX2 ! ! R31 R(10,14) 1.3885 estimate D2E/DX2 ! ! R32 R(14,15) 1.074 estimate D2E/DX2 ! ! R33 R(14,16) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4176 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1259 estimate D2E/DX2 ! ! A3 A(2,1,11) 112.5995 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4565 estimate D2E/DX2 ! ! A5 A(3,1,10) 116.7224 estimate D2E/DX2 ! ! A6 A(3,1,11) 72.8679 estimate D2E/DX2 ! ! A7 A(3,1,12) 72.1669 estimate D2E/DX2 ! ! A8 A(4,1,11) 84.0248 estimate D2E/DX2 ! ! A9 A(4,1,12) 124.1267 estimate D2E/DX2 ! ! A10 A(10,1,11) 49.3732 estimate D2E/DX2 ! ! A11 A(10,1,12) 49.7819 estimate D2E/DX2 ! ! A12 A(11,1,12) 43.9911 estimate D2E/DX2 ! ! A13 A(1,2,5) 117.8524 estimate D2E/DX2 ! ! A14 A(1,2,6) 124.295 estimate D2E/DX2 ! ! A15 A(1,2,14) 109.3637 estimate D2E/DX2 ! ! A16 A(1,2,15) 124.6732 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8526 estimate D2E/DX2 ! ! A18 A(5,2,9) 97.6534 estimate D2E/DX2 ! ! A19 A(5,2,10) 113.246 estimate D2E/DX2 ! ! A20 A(5,2,12) 73.2457 estimate D2E/DX2 ! ! A21 A(5,2,14) 99.1005 estimate D2E/DX2 ! ! A22 A(5,2,15) 75.4251 estimate D2E/DX2 ! ! A23 A(6,2,9) 111.8664 estimate D2E/DX2 ! ! A24 A(6,2,12) 126.2262 estimate D2E/DX2 ! ! A25 A(9,2,14) 56.7596 estimate D2E/DX2 ! ! A26 A(9,2,15) 64.967 estimate D2E/DX2 ! ! A27 A(10,2,12) 50.3789 estimate D2E/DX2 ! ! A28 A(10,2,15) 49.7937 estimate D2E/DX2 ! ! A29 A(12,2,14) 64.9722 estimate D2E/DX2 ! ! A30 A(12,2,15) 61.8156 estimate D2E/DX2 ! ! A31 A(2,6,7) 121.126 estimate D2E/DX2 ! ! A32 A(2,6,8) 121.4184 estimate D2E/DX2 ! ! A33 A(2,6,16) 110.9169 estimate D2E/DX2 ! ! A34 A(7,6,8) 117.4556 estimate D2E/DX2 ! ! A35 A(7,6,15) 121.4913 estimate D2E/DX2 ! ! A36 A(7,6,16) 81.584 estimate D2E/DX2 ! ! A37 A(8,6,10) 118.3633 estimate D2E/DX2 ! ! A38 A(8,6,15) 73.0217 estimate D2E/DX2 ! ! A39 A(8,6,16) 77.045 estimate D2E/DX2 ! ! A40 A(10,6,15) 48.918 estimate D2E/DX2 ! ! A41 A(10,6,16) 47.8746 estimate D2E/DX2 ! ! A42 A(15,6,16) 42.5836 estimate D2E/DX2 ! ! A43 A(2,9,3) 51.4953 estimate D2E/DX2 ! ! A44 A(2,9,4) 49.3266 estimate D2E/DX2 ! ! A45 A(2,9,11) 123.3829 estimate D2E/DX2 ! ! A46 A(3,9,4) 42.9477 estimate D2E/DX2 ! ! A47 A(3,9,10) 118.6767 estimate D2E/DX2 ! ! A48 A(3,9,11) 77.2502 estimate D2E/DX2 ! ! A49 A(3,9,12) 73.8834 estimate D2E/DX2 ! ! A50 A(4,9,11) 77.8991 estimate D2E/DX2 ! ! A51 A(4,9,12) 111.4203 estimate D2E/DX2 ! ! A52 A(10,9,11) 121.4176 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1259 estimate D2E/DX2 ! ! A54 A(11,9,12) 117.4565 estimate D2E/DX2 ! ! A55 A(1,10,6) 54.4048 estimate D2E/DX2 ! ! A56 A(1,10,7) 59.993 estimate D2E/DX2 ! ! A57 A(1,10,13) 106.3813 estimate D2E/DX2 ! ! A58 A(1,10,14) 106.7578 estimate D2E/DX2 ! ! A59 A(2,10,4) 47.4703 estimate D2E/DX2 ! ! A60 A(2,10,7) 46.9183 estimate D2E/DX2 ! ! A61 A(2,10,13) 123.8561 estimate D2E/DX2 ! ! A62 A(4,10,6) 60.0624 estimate D2E/DX2 ! ! A63 A(4,10,7) 55.2288 estimate D2E/DX2 ! ! A64 A(4,10,13) 83.6477 estimate D2E/DX2 ! ! A65 A(4,10,14) 117.8274 estimate D2E/DX2 ! ! A66 A(6,10,9) 104.0948 estimate D2E/DX2 ! ! A67 A(6,10,13) 107.9954 estimate D2E/DX2 ! ! A68 A(7,10,9) 116.0773 estimate D2E/DX2 ! ! A69 A(7,10,13) 85.6213 estimate D2E/DX2 ! ! A70 A(9,10,13) 117.8524 estimate D2E/DX2 ! ! A71 A(9,10,14) 124.295 estimate D2E/DX2 ! ! A72 A(13,10,14) 117.8526 estimate D2E/DX2 ! ! A73 A(2,14,7) 48.4347 estimate D2E/DX2 ! ! A74 A(2,14,8) 49.8255 estimate D2E/DX2 ! ! A75 A(2,14,16) 125.197 estimate D2E/DX2 ! ! A76 A(7,14,8) 41.841 estimate D2E/DX2 ! ! A77 A(7,14,15) 109.035 estimate D2E/DX2 ! ! A78 A(7,14,16) 79.3347 estimate D2E/DX2 ! ! A79 A(8,14,10) 116.6969 estimate D2E/DX2 ! ! A80 A(8,14,15) 71.1045 estimate D2E/DX2 ! ! A81 A(8,14,16) 81.7853 estimate D2E/DX2 ! ! A82 A(10,14,15) 121.126 estimate D2E/DX2 ! ! A83 A(10,14,16) 121.4184 estimate D2E/DX2 ! ! A84 A(15,14,16) 117.4556 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,14) -112.0441 estimate D2E/DX2 ! ! D4 D(3,1,2,15) -91.1141 estimate D2E/DX2 ! ! D5 D(4,1,2,5) -180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D7 D(4,1,2,14) 67.9558 estimate D2E/DX2 ! ! D8 D(4,1,2,15) 88.8858 estimate D2E/DX2 ! ! D9 D(11,1,2,5) 83.129 estimate D2E/DX2 ! ! D10 D(11,1,2,6) -96.8711 estimate D2E/DX2 ! ! D11 D(11,1,2,14) -28.9153 estimate D2E/DX2 ! ! D12 D(11,1,2,15) -7.9853 estimate D2E/DX2 ! ! D13 D(3,1,10,6) 145.5723 estimate D2E/DX2 ! ! D14 D(3,1,10,7) 171.4364 estimate D2E/DX2 ! ! D15 D(3,1,10,13) -113.7323 estimate D2E/DX2 ! ! D16 D(3,1,10,14) 119.6066 estimate D2E/DX2 ! ! D17 D(11,1,10,6) 175.5241 estimate D2E/DX2 ! ! D18 D(11,1,10,7) -158.6117 estimate D2E/DX2 ! ! D19 D(11,1,10,13) -83.7805 estimate D2E/DX2 ! ! D20 D(11,1,10,14) 149.5584 estimate D2E/DX2 ! ! D21 D(12,1,10,6) 116.5851 estimate D2E/DX2 ! ! D22 D(12,1,10,7) 142.4492 estimate D2E/DX2 ! ! D23 D(12,1,10,13) -142.7195 estimate D2E/DX2 ! ! D24 D(12,1,10,14) 90.6194 estimate D2E/DX2 ! ! D25 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,6,8) 179.9994 estimate D2E/DX2 ! ! D27 D(1,2,6,16) 92.7375 estimate D2E/DX2 ! ! D28 D(5,2,6,7) 179.9999 estimate D2E/DX2 ! ! D29 D(5,2,6,8) -0.0006 estimate D2E/DX2 ! ! D30 D(5,2,6,16) -87.2626 estimate D2E/DX2 ! ! D31 D(9,2,6,7) -68.0149 estimate D2E/DX2 ! ! D32 D(9,2,6,8) 111.9846 estimate D2E/DX2 ! ! D33 D(9,2,6,16) 24.7226 estimate D2E/DX2 ! ! D34 D(12,2,6,7) -90.9774 estimate D2E/DX2 ! ! D35 D(12,2,6,8) 89.022 estimate D2E/DX2 ! ! D36 D(12,2,6,16) 1.7601 estimate D2E/DX2 ! ! D37 D(5,2,9,3) -88.7081 estimate D2E/DX2 ! ! D38 D(5,2,9,4) -145.367 estimate D2E/DX2 ! ! D39 D(5,2,9,11) -119.1686 estimate D2E/DX2 ! ! D40 D(6,2,9,3) 147.1067 estimate D2E/DX2 ! ! D41 D(6,2,9,4) 90.4479 estimate D2E/DX2 ! ! D42 D(6,2,9,11) 116.6463 estimate D2E/DX2 ! ! D43 D(14,2,9,3) 175.3949 estimate D2E/DX2 ! ! D44 D(14,2,9,4) 118.7361 estimate D2E/DX2 ! ! D45 D(14,2,9,11) 144.9345 estimate D2E/DX2 ! ! D46 D(15,2,9,3) -158.6492 estimate D2E/DX2 ! ! D47 D(15,2,9,4) 144.692 estimate D2E/DX2 ! ! D48 D(15,2,9,11) 170.8904 estimate D2E/DX2 ! ! D49 D(5,2,10,4) -140.6181 estimate D2E/DX2 ! ! D50 D(5,2,10,7) 141.0207 estimate D2E/DX2 ! ! D51 D(5,2,10,13) -177.8524 estimate D2E/DX2 ! ! D52 D(12,2,10,4) -100.3408 estimate D2E/DX2 ! ! D53 D(12,2,10,7) -178.702 estimate D2E/DX2 ! ! D54 D(12,2,10,13) -137.5751 estimate D2E/DX2 ! ! D55 D(15,2,10,4) 175.5761 estimate D2E/DX2 ! ! D56 D(15,2,10,7) 97.2149 estimate D2E/DX2 ! ! D57 D(15,2,10,13) 138.3418 estimate D2E/DX2 ! ! D58 D(9,2,12,1) 58.7286 estimate D2E/DX2 ! ! D59 D(1,2,14,7) -91.5244 estimate D2E/DX2 ! ! D60 D(1,2,14,8) -147.8505 estimate D2E/DX2 ! ! D61 D(1,2,14,16) -113.3741 estimate D2E/DX2 ! ! D62 D(5,2,14,7) 144.5707 estimate D2E/DX2 ! ! D63 D(5,2,14,8) 88.2446 estimate D2E/DX2 ! ! D64 D(5,2,14,16) 122.721 estimate D2E/DX2 ! ! D65 D(9,2,14,7) -122.2029 estimate D2E/DX2 ! ! D66 D(9,2,14,8) -178.529 estimate D2E/DX2 ! ! D67 D(9,2,14,16) -144.0526 estimate D2E/DX2 ! ! D68 D(12,2,14,7) -148.8192 estimate D2E/DX2 ! ! D69 D(12,2,14,8) 154.8547 estimate D2E/DX2 ! ! D70 D(12,2,14,16) -170.6689 estimate D2E/DX2 ! ! D71 D(1,4,9,10) 115.1194 estimate D2E/DX2 ! ! D72 D(8,6,10,1) -144.98 estimate D2E/DX2 ! ! D73 D(8,6,10,4) -171.3169 estimate D2E/DX2 ! ! D74 D(8,6,10,9) -116.5568 estimate D2E/DX2 ! ! D75 D(8,6,10,13) 117.4256 estimate D2E/DX2 ! ! D76 D(15,6,10,1) -120.6116 estimate D2E/DX2 ! ! D77 D(15,6,10,4) -146.9484 estimate D2E/DX2 ! ! D78 D(15,6,10,9) -92.1884 estimate D2E/DX2 ! ! D79 D(15,6,10,13) 141.794 estimate D2E/DX2 ! ! D80 D(16,6,10,1) -178.7012 estimate D2E/DX2 ! ! D81 D(16,6,10,4) 154.9619 estimate D2E/DX2 ! ! D82 D(16,6,10,9) -150.278 estimate D2E/DX2 ! ! D83 D(16,6,10,13) 83.7044 estimate D2E/DX2 ! ! D84 D(14,6,15,2) 109.0003 estimate D2E/DX2 ! ! D85 D(6,7,10,14) 57.208 estimate D2E/DX2 ! ! D86 D(3,9,10,6) -27.28 estimate D2E/DX2 ! ! D87 D(3,9,10,7) -7.096 estimate D2E/DX2 ! ! D88 D(3,9,10,13) 92.2542 estimate D2E/DX2 ! ! D89 D(3,9,10,14) -87.7459 estimate D2E/DX2 ! ! D90 D(11,9,10,6) -119.534 estimate D2E/DX2 ! ! D91 D(11,9,10,7) -99.3501 estimate D2E/DX2 ! ! D92 D(11,9,10,13) 0.0001 estimate D2E/DX2 ! ! D93 D(11,9,10,14) -180.0 estimate D2E/DX2 ! ! D94 D(12,9,10,6) 60.4659 estimate D2E/DX2 ! ! D95 D(12,9,10,7) 80.6498 estimate D2E/DX2 ! ! D96 D(12,9,10,13) -180.0 estimate D2E/DX2 ! ! D97 D(12,9,10,14) 0.0 estimate D2E/DX2 ! ! D98 D(1,10,14,8) 22.6086 estimate D2E/DX2 ! ! D99 D(1,10,14,15) -60.512 estimate D2E/DX2 ! ! D100 D(1,10,14,16) 119.4875 estimate D2E/DX2 ! ! D101 D(4,10,14,8) 1.0191 estimate D2E/DX2 ! ! D102 D(4,10,14,15) -82.1014 estimate D2E/DX2 ! ! D103 D(4,10,14,16) 97.898 estimate D2E/DX2 ! ! D104 D(9,10,14,8) 83.1205 estimate D2E/DX2 ! ! D105 D(9,10,14,15) 0.0 estimate D2E/DX2 ! ! D106 D(9,10,14,16) 179.9994 estimate D2E/DX2 ! ! D107 D(13,10,14,8) -96.8795 estimate D2E/DX2 ! ! D108 D(13,10,14,15) 179.9999 estimate D2E/DX2 ! ! D109 D(13,10,14,16) -0.0006 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 0.965625 -0.136386 -0.357410 2 6 0 -0.321266 0.143167 0.082793 3 1 0 1.824450 0.102671 0.238412 4 1 0 1.137739 -0.601392 -1.310052 5 1 0 -0.432807 0.609727 1.045464 6 6 0 -1.473605 -0.140077 -0.638250 7 1 0 -1.423334 -0.605268 -1.604922 8 1 0 -2.446084 0.096197 -0.253280 9 6 0 0.855835 -1.983863 0.869831 10 6 0 -0.277764 -2.422522 0.198601 11 1 0 1.839377 -2.266722 0.549880 12 1 0 0.779364 -1.346891 1.731109 13 1 0 -0.140088 -3.058743 -0.657626 14 6 0 -1.577434 -2.093725 0.560215 15 1 0 -1.775451 -1.462241 1.406029 16 1 0 -2.420722 -2.459053 0.007818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388531 0.000000 3 H 1.072256 2.151733 0.000000 4 H 1.073955 2.150135 1.834398 0.000000 5 H 2.116684 1.075572 2.450234 3.079266 0.000000 6 C 2.455347 1.388530 3.421203 2.735553 2.116686 7 H 2.735555 2.150137 3.800942 2.577995 3.079270 8 H 3.421212 2.151744 4.298751 3.800945 2.450252 9 C 2.220663 2.555240 2.385483 2.596649 2.901405 10 C 2.661124 2.568670 3.285953 2.756119 3.152103 11 H 2.474863 3.270186 2.389824 2.593254 3.698970 12 H 2.421142 2.479638 2.328429 3.151644 2.401629 13 H 3.138933 3.291394 3.828424 2.845536 4.055104 14 C 3.337718 2.609517 4.062085 3.618995 2.975617 15 H 3.518680 2.538296 4.095310 4.074903 2.495146 16 H 4.122562 3.344381 4.963576 4.224965 3.800780 6 7 8 9 10 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.072260 1.834395 0.000000 9 C 3.331688 3.635868 4.060873 0.000000 10 C 2.709227 2.804896 3.354065 1.388531 0.000000 11 H 4.112192 4.248398 4.959196 1.072256 2.151733 12 H 3.485130 4.065831 4.052630 1.073955 2.150135 13 H 3.208934 2.926369 3.928709 2.116684 1.075572 14 C 2.294306 2.631933 2.492406 2.455347 1.388530 15 H 2.453224 3.150273 2.373138 2.735555 2.150137 16 H 2.586906 2.651836 2.568680 3.421212 2.151744 11 12 13 14 15 11 H 0.000000 12 H 1.834398 0.000000 13 H 2.450234 3.079266 0.000000 14 C 3.421203 2.735553 2.116686 0.000000 15 H 3.800942 2.577995 3.079270 1.073957 0.000000 16 H 4.298751 3.800945 2.450252 1.072260 1.834395 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 1.302556 -1.005017 0.266027 2 6 0 0.093977 -1.180129 -0.394798 3 1 0 2.232157 -0.975326 -0.267540 4 1 0 1.340581 -0.894015 1.333553 5 1 0 0.117092 -1.285903 -1.464907 6 6 0 -1.142482 -1.227651 0.235222 7 1 0 -1.226590 -1.127771 1.301212 8 1 0 -2.048547 -1.365098 -0.321462 9 6 0 1.141927 1.146436 -0.260086 10 6 0 -0.085375 1.262691 0.378846 11 1 0 2.060882 1.350769 0.253238 12 1 0 1.205704 0.847647 -1.289667 13 1 0 -0.087930 1.565753 1.410835 14 6 0 -1.309590 1.013373 -0.227085 15 1 0 -1.368270 0.707937 -1.255020 16 1 0 -2.231162 1.117794 0.311006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786446 4.0296824 2.4624184 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4111647164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.569916733 A.U. after 14 cycles Convg = 0.2116D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17404 -11.17306 -11.16919 -11.16786 -11.15841 Alpha occ. eigenvalues -- -11.15288 -1.09658 -1.02802 -0.94811 -0.87393 Alpha occ. eigenvalues -- -0.75937 -0.75771 -0.65211 -0.63894 -0.61367 Alpha occ. eigenvalues -- -0.58206 -0.54158 -0.51759 -0.50316 -0.49847 Alpha occ. eigenvalues -- -0.48588 -0.29147 -0.27462 Alpha virt. eigenvalues -- 0.12531 0.19814 0.26526 0.27077 0.28276 Alpha virt. eigenvalues -- 0.29802 0.32575 0.34077 0.37268 0.37461 Alpha virt. eigenvalues -- 0.38125 0.38938 0.42938 0.52711 0.55714 Alpha virt. eigenvalues -- 0.57438 0.61345 0.88577 0.89868 0.90054 Alpha virt. eigenvalues -- 0.95038 0.96284 1.01123 1.04691 1.05409 Alpha virt. eigenvalues -- 1.05874 1.08868 1.10032 1.15263 1.17389 Alpha virt. eigenvalues -- 1.21911 1.29287 1.30332 1.32679 1.34946 Alpha virt. eigenvalues -- 1.35432 1.37775 1.40774 1.42566 1.42902 Alpha virt. eigenvalues -- 1.48125 1.55356 1.59574 1.64718 1.72363 Alpha virt. eigenvalues -- 1.79965 1.80984 2.11710 2.20385 2.24253 Alpha virt. eigenvalues -- 2.67695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343586 0.448123 0.392790 0.396479 -0.039776 -0.092127 2 C 0.448123 5.357873 -0.047279 -0.050002 0.404087 0.473469 3 H 0.392790 -0.047279 0.455808 -0.020157 -0.001232 0.002363 4 H 0.396479 -0.050002 -0.020157 0.454429 0.001854 0.001498 5 H -0.039776 0.404087 -0.001232 0.001854 0.454433 -0.037939 6 C -0.092127 0.473469 0.002363 0.001498 -0.037939 5.312310 7 H 0.001391 -0.051189 0.000009 0.001467 0.001866 0.397419 8 H 0.002380 -0.047631 -0.000045 0.000011 -0.001315 0.393291 9 C 0.059809 -0.063997 -0.009496 -0.007353 -0.000301 -0.015015 10 C -0.052382 -0.104967 0.000694 -0.000877 0.000919 -0.044422 11 H -0.005354 0.000799 -0.001014 -0.000239 0.000016 0.000050 12 H -0.016009 -0.005518 -0.000598 0.000707 0.000973 0.000480 13 H 0.000410 0.000611 -0.000003 0.000395 0.000007 0.000501 14 C -0.014688 -0.054173 0.000091 0.000333 0.000110 0.042522 15 H 0.000404 -0.004878 -0.000006 0.000008 0.000716 -0.012593 16 H 0.000030 0.000631 0.000000 0.000002 0.000007 -0.002235 7 8 9 10 11 12 1 C 0.001391 0.002380 0.059809 -0.052382 -0.005354 -0.016009 2 C -0.051189 -0.047631 -0.063997 -0.104967 0.000799 -0.005518 3 H 0.000009 -0.000045 -0.009496 0.000694 -0.001014 -0.000598 4 H 0.001467 0.000011 -0.007353 -0.000877 -0.000239 0.000707 5 H 0.001866 -0.001315 -0.000301 0.000919 0.000016 0.000973 6 C 0.397419 0.393291 -0.015015 -0.044422 0.000050 0.000480 7 H 0.458566 -0.020805 0.000299 -0.000723 0.000001 0.000008 8 H -0.020805 0.458193 0.000072 0.000494 0.000000 -0.000006 9 C 0.000299 0.000072 5.363311 0.446962 0.391379 0.399240 10 C -0.000723 0.000494 0.446962 5.317204 -0.044985 -0.050612 11 H 0.000001 0.000000 0.391379 -0.044985 0.450375 -0.020618 12 H 0.000008 -0.000006 0.399240 -0.050612 -0.020618 0.464332 13 H 0.000270 -0.000002 -0.038813 0.405487 -0.001342 0.001839 14 C -0.005456 -0.005428 -0.094234 0.472005 0.002350 0.001905 15 H 0.000550 -0.000470 0.001805 -0.051859 0.000012 0.001360 16 H -0.000187 -0.000505 0.002361 -0.045377 -0.000043 0.000013 13 14 15 16 1 C 0.000410 -0.014688 0.000404 0.000030 2 C 0.000611 -0.054173 -0.004878 0.000631 3 H -0.000003 0.000091 -0.000006 0.000000 4 H 0.000395 0.000333 0.000008 0.000002 5 H 0.000007 0.000110 0.000716 0.000007 6 C 0.000501 0.042522 -0.012593 -0.002235 7 H 0.000270 -0.005456 0.000550 -0.000187 8 H -0.000002 -0.005428 -0.000470 -0.000505 9 C -0.038813 -0.094234 0.001805 0.002361 10 C 0.405487 0.472005 -0.051859 -0.045377 11 H -0.001342 0.002350 0.000012 -0.000043 12 H 0.001839 0.001905 0.001360 0.000013 13 H 0.452655 -0.037249 0.001844 -0.001413 14 C -0.037249 5.324741 0.400373 0.391875 15 H 0.001844 0.400373 0.466585 -0.021239 16 H -0.001413 0.391875 -0.021239 0.453511 Mulliken atomic charges: 1 1 C -0.425065 2 C -0.255959 3 H 0.228076 4 H 0.221445 5 H 0.215576 6 C -0.419572 7 H 0.216514 8 H 0.221765 9 C -0.436028 10 C -0.247560 11 H 0.228614 12 H 0.222505 13 H 0.214806 14 C -0.425075 15 H 0.217388 16 H 0.222570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024457 2 C -0.040383 6 C 0.018707 9 C 0.015091 10 C -0.032754 14 C 0.014882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 573.8621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1472 Y= -0.0296 Z= 0.0506 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1286 YY= -47.0327 ZZ= -36.0644 XY= 0.8673 XZ= -0.0787 YZ= 1.4263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2800 YY= -7.6241 ZZ= 3.3442 XY= 0.8673 XZ= -0.0787 YZ= 1.4263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3020 YYY= 0.9272 ZZZ= 0.3824 XYY= -0.2074 XXY= 0.3447 XXZ= 0.1566 XZZ= 0.0693 YZZ= -0.7078 YYZ= 2.0240 XYZ= -0.1763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.6632 YYYY= -408.9735 ZZZZ= -91.3471 XXXY= 3.4593 XXXZ= -0.9399 YYYX= 4.0965 YYYZ= 7.2857 ZZZX= -0.1121 ZZZY= 2.7075 XXYY= -118.3437 XXZZ= -69.8942 YYZZ= -74.7972 XXYZ= 4.6910 YYXZ= 0.1268 ZZXY= 0.3944 N-N= 2.304111647164D+02 E-N=-9.989790202873D+02 KE= 2.311342866137D+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 -0.019021074 -0.028673130 0.029221075 2 6 -0.006294333 0.067075332 -0.046226992 3 1 0.000181319 0.012259456 -0.006513586 4 1 0.000349566 0.007808877 -0.001828763 5 1 -0.000014447 -0.000584954 0.000109591 6 6 0.021923776 -0.020227981 0.031560850 7 1 0.000063486 0.007424873 -0.001591329 8 1 0.001115605 0.008089268 -0.004208406 9 6 -0.010907358 0.024038415 -0.035673104 10 6 -0.013636676 -0.053037233 0.039254847 11 1 -0.000841321 -0.008865013 0.006397619 12 1 0.001155799 -0.014798306 0.007168100 13 1 0.000108345 0.000665049 -0.000257528 14 6 0.027085358 0.017882079 -0.027351841 15 1 -0.001416538 -0.013693709 0.005851831 16 1 0.000148495 -0.005363023 0.004087638 ------------------------------------------------------------------- Cartesian Forces: Max 0.067075332 RMS 0.020397842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018043966 RMS 0.003480542 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01982 0.02047 0.02432 0.02917 0.03554 Eigenvalues --- 0.03790 0.03930 0.04045 0.04158 0.04468 Eigenvalues --- 0.04660 0.04698 0.04774 0.05206 0.05486 Eigenvalues --- 0.05547 0.05665 0.06278 0.06366 0.06729 Eigenvalues --- 0.06824 0.08186 0.08911 0.09464 0.09890 Eigenvalues --- 0.10204 0.24913 0.25483 0.26217 0.26546 Eigenvalues --- 0.27870 0.29307 0.29923 0.30079 0.31728 Eigenvalues --- 0.32120 0.32576 0.33161 0.36535 0.36535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.11467427D-02 EMin= 1.98178340D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.01285818 RMS(Int)= 0.00034415 Iteration 2 RMS(Cart)= 0.00020139 RMS(Int)= 0.00026980 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026980 Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00005349 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00006585 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00007468 Iteration 5 RMS(Cart)= 0.00000538 RMS(Int)= 0.00008273 Iteration 6 RMS(Cart)= 0.00000432 RMS(Int)= 0.00008965 Iteration 7 RMS(Cart)= 0.00000346 RMS(Int)= 0.00009542 Iteration 8 RMS(Cart)= 0.00000278 RMS(Int)= 0.00010018 Iteration 9 RMS(Cart)= 0.00000223 RMS(Int)= 0.00010406 Iteration 10 RMS(Cart)= 0.00000179 RMS(Int)= 0.00010722 Iteration 11 RMS(Cart)= 0.00000144 RMS(Int)= 0.00010977 Iteration 12 RMS(Cart)= 0.00000115 RMS(Int)= 0.00011183 Iteration 13 RMS(Cart)= 0.00000092 RMS(Int)= 0.00011349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.01161 0.00000 -0.02116 -0.02073 2.60322 R2 2.02627 -0.00222 0.00000 -0.00327 -0.00320 2.02307 R3 2.02948 0.00008 0.00000 0.00015 0.00025 2.02973 R4 4.19645 -0.00129 0.00000 0.00000 0.00003 4.19648 R5 5.02880 0.00069 0.00000 0.05408 0.05372 5.08252 R6 4.67681 0.00322 0.00000 0.04140 0.04112 4.71793 R7 4.57529 -0.00153 0.00000 0.01607 0.01572 4.59102 R8 2.03254 -0.00015 0.00000 -0.00031 -0.00031 2.03223 R9 2.62394 -0.01804 0.00000 -0.03694 -0.03669 2.58726 R10 4.82870 0.00225 0.00000 0.06713 0.06671 4.89541 R11 4.85408 0.01242 0.00000 0.13071 0.12994 4.98402 R12 4.68584 0.00517 0.00000 0.09797 0.09762 4.78346 R13 4.93127 -0.00023 0.00000 0.05774 0.05731 4.98858 R14 4.79668 0.00323 0.00000 0.08398 0.08356 4.88024 R15 4.50791 0.00385 0.00000 0.04982 0.04952 4.55743 R16 4.90696 -0.00335 0.00000 -0.00816 -0.00836 4.89859 R17 5.20831 0.00160 0.00000 0.06247 0.06203 5.27034 R18 2.02949 -0.00003 0.00000 -0.00003 0.00004 2.02953 R19 2.02628 -0.00266 0.00000 -0.00328 -0.00330 2.02298 R20 5.11970 -0.00159 0.00000 0.04748 0.04716 5.16685 R21 4.33561 -0.00004 0.00000 0.00000 0.00004 4.33565 R22 4.63592 -0.00073 0.00000 0.01443 0.01405 4.64997 R23 4.88854 0.00289 0.00000 0.02792 0.02773 4.91628 R24 5.30048 0.00012 0.00000 0.05495 0.05448 5.35496 R25 4.97363 -0.00222 0.00000 -0.00714 -0.00739 4.96624 R26 4.70996 0.00341 0.00000 0.03498 0.03480 4.74476 R27 2.62394 -0.00933 0.00000 -0.01569 -0.01530 2.60864 R28 2.02627 -0.00192 0.00000 -0.00311 -0.00303 2.02324 R29 2.02948 -0.00089 0.00000 0.00140 0.00131 2.03079 R30 2.03254 -0.00017 0.00000 -0.00035 -0.00035 2.03219 R31 2.62394 -0.01610 0.00000 -0.03115 -0.03082 2.59312 R32 2.02949 -0.00098 0.00000 0.00103 0.00096 2.03044 R33 2.02628 -0.00234 0.00000 -0.00307 -0.00306 2.02322 A1 2.11914 0.00003 0.00000 0.00471 0.00374 2.12287 A2 2.11405 0.00268 0.00000 0.00654 0.00597 2.12002 A3 1.96523 0.00321 0.00000 0.02904 0.02914 1.99437 A4 2.05000 -0.00271 0.00000 -0.01125 -0.01160 2.03840 A5 2.03719 0.00079 0.00000 0.01626 0.01626 2.05345 A6 1.27179 0.00307 0.00000 0.02672 0.02662 1.29841 A7 1.25955 0.00213 0.00000 0.01940 0.01958 1.27913 A8 1.46651 -0.00150 0.00000 -0.00419 -0.00424 1.46226 A9 2.16642 -0.00152 0.00000 -0.00701 -0.00731 2.15911 A10 0.86172 -0.00287 0.00000 -0.01217 -0.01208 0.84965 A11 0.86886 -0.00128 0.00000 -0.00751 -0.00760 0.86126 A12 0.76779 -0.00126 0.00000 -0.00933 -0.00939 0.75840 A13 2.05691 0.00066 0.00000 -0.00268 -0.00299 2.05393 A14 2.16936 -0.00170 0.00000 0.00371 0.00243 2.17178 A15 1.90876 -0.00649 0.00000 -0.03751 -0.03745 1.87131 A16 2.17596 -0.00644 0.00000 -0.04435 -0.04409 2.13187 A17 2.05692 0.00104 0.00000 -0.00103 -0.00127 2.05565 A18 1.70437 0.00114 0.00000 0.00544 0.00534 1.70971 A19 1.97651 -0.00057 0.00000 -0.00887 -0.00863 1.96788 A20 1.27838 0.00164 0.00000 0.01221 0.01204 1.29042 A21 1.72963 0.00116 0.00000 0.00451 0.00439 1.73401 A22 1.31642 0.00150 0.00000 0.00994 0.00978 1.32619 A23 1.95244 -0.00528 0.00000 -0.03629 -0.03635 1.91609 A24 2.20306 -0.00512 0.00000 -0.04166 -0.04160 2.16147 A25 0.99064 -0.00631 0.00000 -0.02365 -0.02337 0.96727 A26 1.13389 -0.00558 0.00000 -0.02402 -0.02363 1.11026 A27 0.87928 -0.00311 0.00000 -0.02273 -0.02223 0.85705 A28 0.86906 -0.00380 0.00000 -0.02340 -0.02292 0.84615 A29 1.13398 -0.00563 0.00000 -0.02387 -0.02355 1.11043 A30 1.07889 -0.00506 0.00000 -0.02072 -0.02036 1.05852 A31 2.11405 0.00399 0.00000 0.00836 0.00799 2.12204 A32 2.11915 -0.00106 0.00000 0.00135 0.00064 2.11980 A33 1.93587 0.00287 0.00000 0.02924 0.02949 1.96535 A34 2.04999 -0.00294 0.00000 -0.00972 -0.01002 2.03996 A35 2.12042 -0.00183 0.00000 -0.00653 -0.00682 2.11361 A36 1.42391 -0.00168 0.00000 -0.00369 -0.00382 1.42009 A37 2.06583 -0.00102 0.00000 0.00643 0.00645 2.07228 A38 1.27447 0.00120 0.00000 0.01392 0.01402 1.28849 A39 1.34469 0.00267 0.00000 0.01877 0.01868 1.36337 A40 0.85378 -0.00202 0.00000 -0.00914 -0.00919 0.84459 A41 0.83557 -0.00423 0.00000 -0.01373 -0.01363 0.82194 A42 0.74322 -0.00150 0.00000 -0.00731 -0.00736 0.73586 A43 0.89876 -0.00355 0.00000 -0.01633 -0.01619 0.88258 A44 0.86091 -0.00155 0.00000 -0.00793 -0.00799 0.85292 A45 2.15344 -0.00013 0.00000 0.01057 0.01053 2.16397 A46 0.74958 -0.00095 0.00000 -0.00549 -0.00558 0.74400 A47 2.07130 0.00233 0.00000 0.02341 0.02337 2.09467 A48 1.34827 0.00290 0.00000 0.02353 0.02342 1.37169 A49 1.28951 -0.00036 0.00000 0.00400 0.00410 1.29361 A50 1.35960 0.00178 0.00000 0.01906 0.01904 1.37864 A51 1.94465 0.00024 0.00000 0.00856 0.00830 1.95295 A52 2.11914 -0.00100 0.00000 0.00363 0.00287 2.12201 A53 2.11405 0.00312 0.00000 0.01194 0.01107 2.12512 A54 2.05000 -0.00212 0.00000 -0.01557 -0.01611 2.03390 A55 0.94954 -0.00617 0.00000 -0.02064 -0.02054 0.92901 A56 1.04707 -0.00490 0.00000 -0.01834 -0.01814 1.02893 A57 1.85670 0.00120 0.00000 0.00362 0.00356 1.86026 A58 1.86328 -0.00542 0.00000 -0.03158 -0.03177 1.83151 A59 0.82851 -0.00267 0.00000 -0.01836 -0.01801 0.81050 A60 0.81888 -0.00339 0.00000 -0.01958 -0.01924 0.79964 A61 2.16170 -0.00110 0.00000 -0.01133 -0.01114 2.15056 A62 1.04829 -0.00482 0.00000 -0.01791 -0.01779 1.03050 A63 0.96392 -0.00408 0.00000 -0.01362 -0.01349 0.95044 A64 1.45993 0.00123 0.00000 0.00810 0.00794 1.46787 A65 2.05648 -0.00442 0.00000 -0.03353 -0.03362 2.02286 A66 1.81680 -0.00641 0.00000 -0.03170 -0.03175 1.78505 A67 1.88488 0.00129 0.00000 0.00286 0.00276 1.88764 A68 2.02593 -0.00563 0.00000 -0.03522 -0.03510 1.99083 A69 1.49437 0.00126 0.00000 0.00686 0.00668 1.50106 A70 2.05691 0.00131 0.00000 -0.00054 -0.00072 2.05619 A71 2.16936 -0.00302 0.00000 -0.00077 -0.00194 2.16741 A72 2.05692 0.00171 0.00000 0.00130 0.00117 2.05809 A73 0.84535 -0.00240 0.00000 -0.00979 -0.00981 0.83554 A74 0.86962 -0.00479 0.00000 -0.01711 -0.01700 0.85262 A75 2.18510 -0.00182 0.00000 0.00176 0.00171 2.18681 A76 0.73026 -0.00121 0.00000 -0.00447 -0.00454 0.72572 A77 1.90302 -0.00030 0.00000 0.00693 0.00667 1.90969 A78 1.38465 0.00097 0.00000 0.01294 0.01289 1.39754 A79 2.03674 0.00230 0.00000 0.02486 0.02499 2.06173 A80 1.24101 -0.00081 0.00000 0.00431 0.00427 1.24528 A81 1.42742 0.00256 0.00000 0.01603 0.01592 1.44334 A82 2.11405 0.00485 0.00000 0.01407 0.01341 2.12746 A83 2.11915 -0.00221 0.00000 -0.00039 -0.00094 2.11821 A84 2.04999 -0.00264 0.00000 -0.01368 -0.01409 2.03590 D1 0.00000 -0.00569 0.00000 -0.05662 -0.05676 -0.05676 D2 -3.14159 0.00051 0.00000 0.00949 0.00979 -3.13180 D3 -1.95554 -0.00294 0.00000 -0.03406 -0.03459 -1.99013 D4 -1.59024 -0.00467 0.00000 -0.04392 -0.04401 -1.63425 D5 -3.14159 0.00143 0.00000 0.01110 0.01136 -3.13023 D6 0.00000 0.00763 0.00000 0.07720 0.07791 0.07791 D7 1.18605 0.00418 0.00000 0.03365 0.03353 1.21959 D8 1.55135 0.00245 0.00000 0.02379 0.02412 1.57547 D9 1.45087 -0.00011 0.00000 -0.00594 -0.00579 1.44509 D10 -1.69072 0.00609 0.00000 0.06017 0.06077 -1.62995 D11 -0.50467 0.00264 0.00000 0.01662 0.01639 -0.48828 D12 -0.13937 0.00092 0.00000 0.00676 0.00697 -0.13240 D13 2.54072 0.00063 0.00000 0.00082 0.00102 2.54173 D14 2.99213 0.00192 0.00000 0.00094 0.00123 2.99336 D15 -1.98500 0.00042 0.00000 -0.00145 -0.00135 -1.98635 D16 2.08753 0.00085 0.00000 0.01349 0.01350 2.10103 D17 3.06347 0.00010 0.00000 0.00374 0.00381 3.06728 D18 -2.76830 0.00139 0.00000 0.00385 0.00402 -2.76428 D19 -1.46224 -0.00012 0.00000 0.00146 0.00144 -1.46080 D20 2.61029 0.00031 0.00000 0.01640 0.01629 2.62658 D21 2.03479 -0.00013 0.00000 0.00737 0.00752 2.04232 D22 2.48621 0.00116 0.00000 0.00748 0.00773 2.49394 D23 -2.49092 -0.00034 0.00000 0.00510 0.00516 -2.48577 D24 1.58161 0.00009 0.00000 0.02003 0.02001 1.60162 D25 0.00000 -0.00807 0.00000 -0.07706 -0.07777 -0.07777 D26 3.14158 -0.00212 0.00000 -0.01918 -0.01942 3.12217 D27 1.61857 -0.00672 0.00000 -0.05998 -0.06041 1.55817 D28 3.14159 -0.00187 0.00000 -0.01096 -0.01115 3.13044 D29 -0.00001 0.00408 0.00000 0.04692 0.04720 0.04719 D30 -1.52302 -0.00052 0.00000 0.00612 0.00620 -1.51681 D31 -1.18708 -0.00358 0.00000 -0.03110 -0.03108 -1.21817 D32 1.95450 0.00237 0.00000 0.02679 0.02727 1.98177 D33 0.43149 -0.00223 0.00000 -0.01401 -0.01372 0.41777 D34 -1.58786 -0.00155 0.00000 -0.01680 -0.01744 -1.60529 D35 1.55373 0.00440 0.00000 0.04108 0.04091 1.59464 D36 0.03072 -0.00020 0.00000 0.00029 -0.00008 0.03064 D37 -1.54825 0.00066 0.00000 0.00548 0.00549 -1.54276 D38 -2.53713 -0.00043 0.00000 0.00171 0.00182 -2.53531 D39 -2.07988 0.00119 0.00000 0.00794 0.00797 -2.07191 D40 2.56750 0.00110 0.00000 0.01932 0.01926 2.58676 D41 1.57861 0.00001 0.00000 0.01555 0.01560 1.59421 D42 2.03586 0.00163 0.00000 0.02179 0.02175 2.05761 D43 3.06122 0.00043 0.00000 0.00519 0.00532 3.06654 D44 2.07234 -0.00066 0.00000 0.00142 0.00166 2.07400 D45 2.52958 0.00096 0.00000 0.00765 0.00781 2.53739 D46 -2.76895 0.00131 0.00000 0.00459 0.00479 -2.76416 D47 2.52535 0.00022 0.00000 0.00082 0.00113 2.52648 D48 2.98260 0.00184 0.00000 0.00705 0.00728 2.98987 D49 -2.45425 -0.00063 0.00000 0.00466 0.00470 -2.44955 D50 2.46128 0.00116 0.00000 -0.00274 -0.00278 2.45850 D51 -3.10411 -0.00038 0.00000 -0.00173 -0.00176 -3.10587 D52 -1.75128 -0.00128 0.00000 0.00878 0.00898 -1.74230 D53 -3.11894 0.00051 0.00000 0.00138 0.00150 -3.11744 D54 -2.40114 -0.00103 0.00000 0.00239 0.00251 -2.39862 D55 3.06438 0.00113 0.00000 0.00521 0.00516 3.06954 D56 1.69672 0.00292 0.00000 -0.00219 -0.00232 1.69440 D57 2.41452 0.00139 0.00000 -0.00118 -0.00130 2.41321 D58 1.02501 -0.00018 0.00000 -0.00430 -0.00379 1.02121 D59 -1.59740 -0.00084 0.00000 -0.01662 -0.01656 -1.61396 D60 -2.58048 -0.00258 0.00000 -0.02310 -0.02303 -2.60350 D61 -1.97875 -0.00269 0.00000 -0.02500 -0.02489 -2.00364 D62 2.52323 0.00057 0.00000 0.00015 0.00008 2.52331 D63 1.54016 -0.00117 0.00000 -0.00633 -0.00639 1.53376 D64 2.14189 -0.00128 0.00000 -0.00823 -0.00825 2.13363 D65 -2.13284 0.00041 0.00000 0.00085 0.00072 -2.13212 D66 -3.11592 -0.00133 0.00000 -0.00563 -0.00575 -3.12167 D67 -2.51419 -0.00144 0.00000 -0.00753 -0.00761 -2.52180 D68 -2.59738 -0.00031 0.00000 0.00280 0.00256 -2.59482 D69 2.70272 -0.00204 0.00000 -0.00368 -0.00391 2.69882 D70 -2.97873 -0.00215 0.00000 -0.00558 -0.00577 -2.98450 D71 2.00921 -0.00002 0.00000 -0.00108 -0.00134 2.00787 D72 -2.53038 -0.00127 0.00000 -0.00218 -0.00228 -2.53265 D73 -2.99004 -0.00241 0.00000 -0.00137 -0.00160 -2.99164 D74 -2.03430 -0.00195 0.00000 -0.01757 -0.01752 -2.05182 D75 2.04946 -0.00046 0.00000 0.00002 -0.00007 2.04940 D76 -2.10507 -0.00023 0.00000 -0.00433 -0.00437 -2.10944 D77 -2.56473 -0.00137 0.00000 -0.00351 -0.00370 -2.56843 D78 -1.60899 -0.00091 0.00000 -0.01971 -0.01962 -1.62861 D79 2.47477 0.00058 0.00000 -0.00212 -0.00217 2.47261 D80 -3.11893 -0.00111 0.00000 -0.00505 -0.00505 -3.12398 D81 2.70460 -0.00225 0.00000 -0.00424 -0.00438 2.70022 D82 -2.62285 -0.00179 0.00000 -0.02044 -0.02030 -2.64314 D83 1.46092 -0.00030 0.00000 -0.00285 -0.00285 1.45807 D84 1.90241 0.00025 0.00000 0.00539 0.00509 1.90750 D85 0.99847 0.00121 0.00000 0.00208 0.00231 1.00078 D86 -0.47613 0.00211 0.00000 0.01867 0.01849 -0.45763 D87 -0.12385 0.00081 0.00000 0.01153 0.01163 -0.11222 D88 1.61014 -0.00029 0.00000 -0.00176 -0.00170 1.60844 D89 -1.53146 0.00548 0.00000 0.05815 0.05846 -1.47300 D90 -2.08626 -0.00258 0.00000 -0.02890 -0.02930 -2.11556 D91 -1.73399 -0.00387 0.00000 -0.03604 -0.03616 -1.77015 D92 0.00000 -0.00497 0.00000 -0.04933 -0.04949 -0.04949 D93 -3.14159 0.00080 0.00000 0.01058 0.01067 -3.13093 D94 1.05533 0.00464 0.00000 0.04369 0.04378 1.09911 D95 1.40761 0.00334 0.00000 0.03654 0.03692 1.44453 D96 -3.14159 0.00224 0.00000 0.02326 0.02359 -3.11800 D97 0.00000 0.00801 0.00000 0.08316 0.08375 0.08375 D98 0.39459 -0.00158 0.00000 -0.01494 -0.01470 0.37989 D99 -1.05613 -0.00393 0.00000 -0.04003 -0.04021 -1.09634 D100 2.08545 0.00205 0.00000 0.02261 0.02296 2.10841 D101 0.01779 -0.00010 0.00000 -0.00512 -0.00526 0.01253 D102 -1.43294 -0.00245 0.00000 -0.03020 -0.03076 -1.46370 D103 1.70864 0.00353 0.00000 0.03243 0.03240 1.74105 D104 1.45073 -0.00580 0.00000 -0.05585 -0.05603 1.39469 D105 0.00000 -0.00815 0.00000 -0.08094 -0.08154 -0.08154 D106 3.14158 -0.00218 0.00000 -0.01830 -0.01837 3.12321 D107 -1.69087 -0.00003 0.00000 0.00405 0.00419 -1.68668 D108 3.14159 -0.00238 0.00000 -0.02104 -0.02132 3.12027 D109 -0.00001 0.00359 0.00000 0.04160 0.04185 0.04184 Item Value Threshold Converged? Maximum Force 0.018109 0.000450 NO RMS Force 0.003491 0.000300 NO Maximum Displacement 0.072809 0.001800 NO RMS Displacement 0.012907 0.001200 NO Predicted change in Energy=-1.180919D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952606 -0.131239 -0.350604 2 6 0 -0.323465 0.179582 0.064983 3 1 0 1.811959 0.128752 0.232510 4 1 0 1.135454 -0.590786 -1.304041 5 1 0 -0.435522 0.648256 1.026383 6 6 0 -1.461510 -0.134435 -0.628363 7 1 0 -1.420554 -0.594366 -1.598012 8 1 0 -2.431954 0.115299 -0.251702 9 6 0 0.846999 -1.991027 0.858305 10 6 0 -0.282006 -2.453398 0.212431 11 1 0 1.829164 -2.287565 0.552179 12 1 0 0.783864 -1.369558 1.732753 13 1 0 -0.145142 -3.089318 -0.643916 14 6 0 -1.563668 -2.099427 0.551596 15 1 0 -1.775171 -1.482963 1.405828 16 1 0 -2.407220 -2.472928 0.008281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377563 0.000000 3 H 1.070562 2.142588 0.000000 4 H 1.074085 2.143861 1.826577 0.000000 5 H 2.104900 1.075408 2.439526 3.071493 0.000000 6 C 2.430044 1.369116 3.394991 2.721951 2.098438 7 H 2.720735 2.137323 3.784554 2.572860 3.066243 8 H 3.394968 2.133107 4.271468 3.785812 2.429668 9 C 2.220681 2.590539 2.411686 2.592222 2.939205 10 C 2.689554 2.637431 3.324544 2.788942 3.210350 11 H 2.496621 3.310286 2.437432 2.608801 3.738010 12 H 2.429461 2.531298 2.356404 3.154713 2.461185 13 H 3.168804 3.349634 3.867084 2.884155 4.104106 14 C 3.319543 2.639845 4.057272 3.606195 3.007973 15 H 3.514681 2.582513 4.103877 4.075673 2.545729 16 H 4.111051 3.373583 4.961904 4.220804 3.829611 6 7 8 9 10 6 C 0.000000 7 H 1.073980 0.000000 8 H 1.070515 1.827322 0.000000 9 C 3.314563 3.622975 4.052192 0.000000 10 C 2.734182 2.833724 3.381701 1.380432 0.000000 11 H 4.105872 4.248636 4.957531 1.070652 2.144754 12 H 3.484551 4.068706 4.060092 1.074649 2.149923 13 H 3.234872 2.960027 3.956376 2.108852 1.075387 14 C 2.294327 2.628023 2.510821 2.432516 1.372219 15 H 2.460660 3.152525 2.394413 2.726479 2.143708 16 H 2.601583 2.661331 2.601369 3.397751 2.135086 11 12 13 14 15 11 H 0.000000 12 H 1.824594 0.000000 13 H 2.443632 3.077204 0.000000 14 C 3.398044 2.727407 2.102701 0.000000 15 H 3.790427 2.582325 3.072267 1.074464 0.000000 16 H 4.275176 3.791338 2.433577 1.070642 1.825556 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 1.134354 1.178633 0.267148 2 6 0 1.226990 -0.034576 -0.378780 3 1 0 1.231581 2.104767 -0.260986 4 1 0 1.022828 1.238915 1.333725 5 1 0 1.348076 -0.023704 -1.447295 6 6 0 1.100931 -1.250992 0.236785 7 1 0 0.987219 -1.333496 1.301536 8 1 0 1.164097 -2.165819 -0.315578 9 6 0 -1.021913 1.245703 -0.259574 10 6 0 -1.303035 0.045560 0.361892 11 1 0 -1.151779 2.181708 0.243740 12 1 0 -0.725706 1.292579 -1.291529 13 1 0 -1.615101 0.074252 1.390604 14 6 0 -1.144908 -1.183491 -0.227529 15 1 0 -0.854258 -1.286311 -1.256812 16 1 0 -1.361471 -2.087912 0.302939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4571357 3.9493159 2.4466774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5643075704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.584019927 A.U. after 15 cycles Convg = 0.2374D-08 -V/T = 2.0014 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 -0.005859563 -0.031844863 0.023550428 2 6 -0.003159879 0.056576189 -0.028005948 3 1 0.001025296 0.011412027 -0.004925798 4 1 -0.000419948 0.006927534 -0.001744685 5 1 0.000156717 0.000719419 0.000177133 6 6 0.006624790 -0.021323662 0.019199267 7 1 0.000528375 0.006268156 -0.001261086 8 1 -0.000455226 0.007338523 -0.003303814 9 6 -0.001230719 0.028270195 -0.027779967 10 6 -0.007448817 -0.044116137 0.026197511 11 1 0.000323214 -0.008456595 0.004776639 12 1 -0.000485440 -0.013467677 0.005669502 13 1 0.000241300 -0.000022790 -0.000158028 14 6 0.011122062 0.018867613 -0.019698872 15 1 0.000126821 -0.012122172 0.004709674 16 1 -0.001088981 -0.005025759 0.002598043 ------------------------------------------------------------------- Cartesian Forces: Max 0.056576189 RMS 0.016084233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009448047 RMS 0.002141256 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.18D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2174D+00 Trust test= 1.19D+00 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02483907 RMS(Int)= 0.00259278 Iteration 2 RMS(Cart)= 0.00146954 RMS(Int)= 0.00155972 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00155971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155971 Iteration 1 RMS(Cart)= 0.00007741 RMS(Int)= 0.00031133 Iteration 2 RMS(Cart)= 0.00006213 RMS(Int)= 0.00033510 Iteration 3 RMS(Cart)= 0.00004986 RMS(Int)= 0.00038320 Iteration 4 RMS(Cart)= 0.00004001 RMS(Int)= 0.00043460 Iteration 5 RMS(Cart)= 0.00003211 RMS(Int)= 0.00048149 Iteration 6 RMS(Cart)= 0.00002576 RMS(Int)= 0.00052175 Iteration 7 RMS(Cart)= 0.00002067 RMS(Int)= 0.00055540 Iteration 8 RMS(Cart)= 0.00001659 RMS(Int)= 0.00058310 Iteration 9 RMS(Cart)= 0.00001331 RMS(Int)= 0.00060572 Iteration 10 RMS(Cart)= 0.00001068 RMS(Int)= 0.00062410 Iteration 11 RMS(Cart)= 0.00000857 RMS(Int)= 0.00063898 Iteration 12 RMS(Cart)= 0.00000688 RMS(Int)= 0.00065100 Iteration 13 RMS(Cart)= 0.00000552 RMS(Int)= 0.00066069 Iteration 14 RMS(Cart)= 0.00000443 RMS(Int)= 0.00066849 Iteration 15 RMS(Cart)= 0.00000355 RMS(Int)= 0.00067477 Iteration 16 RMS(Cart)= 0.00000285 RMS(Int)= 0.00067983 Iteration 17 RMS(Cart)= 0.00000229 RMS(Int)= 0.00068389 Iteration 18 RMS(Cart)= 0.00000184 RMS(Int)= 0.00068715 Iteration 19 RMS(Cart)= 0.00000147 RMS(Int)= 0.00068977 Iteration 20 RMS(Cart)= 0.00000118 RMS(Int)= 0.00069188 Iteration 21 RMS(Cart)= 0.00000095 RMS(Int)= 0.00069357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60322 -0.00280 -0.04145 0.00000 -0.03859 2.56463 R2 2.02307 -0.00023 -0.00640 0.00000 -0.00585 2.01722 R3 2.02973 0.00002 0.00049 0.00000 0.00100 2.03072 R4 4.19648 -0.00282 0.00007 0.00000 0.00000 4.19648 R5 5.08252 0.00159 0.10745 0.00000 0.10533 5.18785 R6 4.71793 0.00144 0.08223 0.00000 0.08037 4.79830 R7 4.59102 -0.00133 0.03144 0.00000 0.02962 4.62063 R8 2.03223 0.00046 -0.00062 0.00000 -0.00062 2.03161 R9 2.58726 -0.00598 -0.07337 0.00000 -0.07131 2.51594 R10 4.89541 0.00272 0.13341 0.00000 0.13075 5.02616 R11 4.98402 0.00945 0.25988 0.00000 0.25546 5.23948 R12 4.78346 0.00424 0.19525 0.00000 0.19310 4.97656 R13 4.98858 0.00197 0.11462 0.00000 0.11208 5.10066 R14 4.88024 0.00323 0.16712 0.00000 0.16448 5.04472 R15 4.55743 0.00225 0.09903 0.00000 0.09712 4.65455 R16 4.89859 -0.00297 -0.01673 0.00000 -0.01788 4.88071 R17 5.27034 0.00169 0.12405 0.00000 0.12153 5.39186 R18 2.02953 -0.00035 0.00008 0.00000 0.00055 2.03007 R19 2.02298 -0.00043 -0.00659 0.00000 -0.00661 2.01637 R20 5.16685 0.00106 0.09432 0.00000 0.09253 5.25938 R21 4.33565 -0.00093 0.00008 0.00000 0.00000 4.33565 R22 4.64997 -0.00034 0.02810 0.00000 0.02588 4.67585 R23 4.91628 0.00156 0.05547 0.00000 0.05413 4.97041 R24 5.35496 0.00098 0.10896 0.00000 0.10619 5.46115 R25 4.96624 -0.00187 -0.01478 0.00000 -0.01634 4.94990 R26 4.74476 0.00233 0.06960 0.00000 0.06829 4.81305 R27 2.60864 -0.00227 -0.03061 0.00000 -0.02802 2.58062 R28 2.02324 0.00026 -0.00606 0.00000 -0.00550 2.01774 R29 2.03079 -0.00130 0.00262 0.00000 0.00234 2.03313 R30 2.03219 0.00017 -0.00070 0.00000 -0.00070 2.03149 R31 2.59312 -0.00590 -0.06165 0.00000 -0.05927 2.53385 R32 2.03044 -0.00145 0.00192 0.00000 0.00168 2.03212 R33 2.02322 0.00004 -0.00612 0.00000 -0.00596 2.01726 A1 2.12287 -0.00017 0.00747 0.00000 0.00141 2.12428 A2 2.12002 0.00045 0.01195 0.00000 0.00851 2.12853 A3 1.99437 0.00283 0.05827 0.00000 0.05890 2.05327 A4 2.03840 -0.00064 -0.02319 0.00000 -0.02506 2.01335 A5 2.05345 0.00182 0.03252 0.00000 0.03263 2.08609 A6 1.29841 0.00244 0.05324 0.00000 0.05273 1.35113 A7 1.27913 0.00242 0.03917 0.00000 0.04025 1.31939 A8 1.46226 -0.00024 -0.00849 0.00000 -0.00868 1.45359 A9 2.15911 -0.00041 -0.01462 0.00000 -0.01614 2.14297 A10 0.84965 -0.00087 -0.02415 0.00000 -0.02356 0.82609 A11 0.86126 -0.00068 -0.01520 0.00000 -0.01562 0.84564 A12 0.75840 -0.00028 -0.01878 0.00000 -0.01903 0.73937 A13 2.05393 0.00022 -0.00597 0.00000 -0.00771 2.04622 A14 2.17178 -0.00107 0.00485 0.00000 -0.00331 2.16847 A15 1.87131 -0.00414 -0.07490 0.00000 -0.07461 1.79670 A16 2.13187 -0.00470 -0.08818 0.00000 -0.08677 2.04510 A17 2.05565 0.00057 -0.00254 0.00000 -0.00404 2.05161 A18 1.70971 0.00112 0.01068 0.00000 0.01007 1.71979 A19 1.96788 0.00031 -0.01726 0.00000 -0.01598 1.95190 A20 1.29042 0.00162 0.02409 0.00000 0.02303 1.31345 A21 1.73401 0.00113 0.00877 0.00000 0.00805 1.74206 A22 1.32619 0.00158 0.01956 0.00000 0.01857 1.34476 A23 1.91609 -0.00334 -0.07269 0.00000 -0.07322 1.84287 A24 2.16147 -0.00384 -0.08319 0.00000 -0.08302 2.07844 A25 0.96727 -0.00264 -0.04675 0.00000 -0.04507 0.92220 A26 1.11026 -0.00277 -0.04726 0.00000 -0.04496 1.06530 A27 0.85705 -0.00191 -0.04446 0.00000 -0.04165 0.81540 A28 0.84615 -0.00227 -0.04584 0.00000 -0.04307 0.80308 A29 1.11043 -0.00289 -0.04709 0.00000 -0.04516 1.06528 A30 1.05852 -0.00284 -0.04072 0.00000 -0.03862 1.01990 A31 2.12204 0.00121 0.01598 0.00000 0.01354 2.13558 A32 2.11980 -0.00064 0.00129 0.00000 -0.00317 2.11663 A33 1.96535 0.00240 0.05897 0.00000 0.06057 2.02593 A34 2.03996 -0.00080 -0.02005 0.00000 -0.02164 2.01832 A35 2.11361 -0.00087 -0.01364 0.00000 -0.01517 2.09844 A36 1.42009 -0.00055 -0.00764 0.00000 -0.00833 1.41176 A37 2.07228 0.00034 0.01289 0.00000 0.01306 2.08533 A38 1.28849 0.00162 0.02803 0.00000 0.02856 1.31705 A39 1.36337 0.00174 0.03736 0.00000 0.03684 1.40021 A40 0.84459 -0.00119 -0.01837 0.00000 -0.01855 0.82604 A41 0.82194 -0.00166 -0.02727 0.00000 -0.02666 0.79528 A42 0.73586 -0.00054 -0.01473 0.00000 -0.01493 0.72093 A43 0.88258 -0.00119 -0.03237 0.00000 -0.03149 0.85109 A44 0.85292 -0.00043 -0.01598 0.00000 -0.01627 0.83665 A45 2.16397 0.00117 0.02106 0.00000 0.02087 2.18484 A46 0.74400 -0.00003 -0.01116 0.00000 -0.01161 0.73239 A47 2.09467 0.00224 0.04675 0.00000 0.04657 2.14124 A48 1.37169 0.00206 0.04683 0.00000 0.04617 1.41786 A49 1.29361 0.00091 0.00820 0.00000 0.00894 1.30254 A50 1.37864 0.00178 0.03808 0.00000 0.03801 1.41665 A51 1.95295 0.00120 0.01661 0.00000 0.01522 1.96817 A52 2.12201 -0.00071 0.00574 0.00000 0.00112 2.12313 A53 2.12512 0.00052 0.02214 0.00000 0.01684 2.14195 A54 2.03390 -0.00020 -0.03221 0.00000 -0.03517 1.99873 A55 0.92901 -0.00223 -0.04107 0.00000 -0.04039 0.88861 A56 1.02893 -0.00192 -0.03629 0.00000 -0.03516 0.99377 A57 1.86026 0.00080 0.00711 0.00000 0.00670 1.86696 A58 1.83151 -0.00295 -0.06353 0.00000 -0.06471 1.76680 A59 0.81050 -0.00126 -0.03603 0.00000 -0.03410 0.77640 A60 0.79964 -0.00163 -0.03848 0.00000 -0.03653 0.76311 A61 2.15056 -0.00020 -0.02228 0.00000 -0.02124 2.12932 A62 1.03050 -0.00195 -0.03557 0.00000 -0.03483 0.99567 A63 0.95044 -0.00174 -0.02698 0.00000 -0.02622 0.92421 A64 1.46787 0.00092 0.01588 0.00000 0.01499 1.48286 A65 2.02286 -0.00278 -0.06724 0.00000 -0.06791 1.95494 A66 1.78505 -0.00358 -0.06349 0.00000 -0.06382 1.72123 A67 1.88764 0.00083 0.00552 0.00000 0.00492 1.89255 A68 1.99083 -0.00355 -0.07020 0.00000 -0.06965 1.92118 A69 1.50106 0.00097 0.01337 0.00000 0.01235 1.51340 A70 2.05619 0.00062 -0.00145 0.00000 -0.00256 2.05363 A71 2.16741 -0.00177 -0.00389 0.00000 -0.01117 2.15624 A72 2.05809 0.00094 0.00234 0.00000 0.00145 2.05954 A73 0.83554 -0.00097 -0.01961 0.00000 -0.01962 0.81592 A74 0.85262 -0.00186 -0.03400 0.00000 -0.03325 0.81937 A75 2.18681 -0.00021 0.00341 0.00000 0.00315 2.18996 A76 0.72572 -0.00032 -0.00908 0.00000 -0.00939 0.71633 A77 1.90969 0.00056 0.01333 0.00000 0.01186 1.92155 A78 1.39754 0.00100 0.02578 0.00000 0.02547 1.42301 A79 2.06173 0.00206 0.04998 0.00000 0.05091 2.11264 A80 1.24528 0.00046 0.00855 0.00000 0.00842 1.25371 A81 1.44334 0.00136 0.03184 0.00000 0.03117 1.47451 A82 2.12746 0.00154 0.02683 0.00000 0.02269 2.15015 A83 2.11821 -0.00119 -0.00188 0.00000 -0.00534 2.11287 A84 2.03590 -0.00061 -0.02818 0.00000 -0.03039 2.00551 D1 -0.05676 -0.00477 -0.11353 0.00000 -0.11409 -0.17086 D2 -3.13180 0.00022 0.01958 0.00000 0.02110 -3.11070 D3 -1.99013 -0.00349 -0.06918 0.00000 -0.07198 -2.06211 D4 -1.63425 -0.00446 -0.08801 0.00000 -0.08836 -1.72260 D5 -3.13023 0.00171 0.02272 0.00000 0.02425 -3.10599 D6 0.07791 0.00669 0.15582 0.00000 0.15944 0.23735 D7 1.21959 0.00299 0.06707 0.00000 0.06636 1.28595 D8 1.57547 0.00201 0.04823 0.00000 0.04998 1.62545 D9 1.44509 -0.00014 -0.01157 0.00000 -0.01066 1.43443 D10 -1.62995 0.00484 0.12153 0.00000 0.12454 -1.50541 D11 -0.48828 0.00113 0.03278 0.00000 0.03146 -0.45682 D12 -0.13240 0.00016 0.01394 0.00000 0.01508 -0.11732 D13 2.54173 0.00012 0.00203 0.00000 0.00313 2.54486 D14 2.99336 0.00049 0.00246 0.00000 0.00414 2.99750 D15 -1.98635 0.00023 -0.00269 0.00000 -0.00212 -1.98847 D16 2.10103 0.00034 0.02701 0.00000 0.02723 2.12826 D17 3.06728 0.00009 0.00761 0.00000 0.00802 3.07530 D18 -2.76428 0.00046 0.00804 0.00000 0.00903 -2.75525 D19 -1.46080 0.00021 0.00288 0.00000 0.00277 -1.45803 D20 2.62658 0.00031 0.03259 0.00000 0.03212 2.65870 D21 2.04232 -0.00026 0.01504 0.00000 0.01590 2.05821 D22 2.49394 0.00011 0.01547 0.00000 0.01691 2.51085 D23 -2.48577 -0.00015 0.01032 0.00000 0.01065 -2.47512 D24 1.60162 -0.00004 0.04002 0.00000 0.04000 1.64161 D25 -0.07777 -0.00660 -0.15554 0.00000 -0.15923 -0.23700 D26 3.12217 -0.00184 -0.03883 0.00000 -0.03984 3.08233 D27 1.55817 -0.00520 -0.12082 0.00000 -0.12283 1.43534 D28 3.13044 -0.00159 -0.02231 0.00000 -0.02352 3.10692 D29 0.04719 0.00316 0.09440 0.00000 0.09587 0.14306 D30 -1.51681 -0.00019 0.01241 0.00000 0.01288 -1.50394 D31 -1.21817 -0.00217 -0.06217 0.00000 -0.06226 -1.28043 D32 1.98177 0.00258 0.05454 0.00000 0.05713 2.03890 D33 0.41777 -0.00077 -0.02745 0.00000 -0.02586 0.39191 D34 -1.60529 -0.00106 -0.03488 0.00000 -0.03850 -1.64380 D35 1.59464 0.00370 0.08183 0.00000 0.08089 1.67553 D36 0.03064 0.00035 -0.00016 0.00000 -0.00210 0.02854 D37 -1.54276 0.00059 0.01097 0.00000 0.01097 -1.53179 D38 -2.53531 -0.00014 0.00364 0.00000 0.00421 -2.53110 D39 -2.07191 0.00086 0.01594 0.00000 0.01604 -2.05588 D40 2.58676 0.00071 0.03852 0.00000 0.03828 2.62503 D41 1.59421 -0.00002 0.03119 0.00000 0.03152 1.62573 D42 2.05761 0.00097 0.04349 0.00000 0.04334 2.10095 D43 3.06654 0.00016 0.01065 0.00000 0.01140 3.07794 D44 2.07400 -0.00057 0.00332 0.00000 0.00464 2.07864 D45 2.53739 0.00042 0.01562 0.00000 0.01646 2.55386 D46 -2.76416 0.00032 0.00958 0.00000 0.01071 -2.75345 D47 2.52648 -0.00041 0.00225 0.00000 0.00396 2.53043 D48 2.98987 0.00059 0.01455 0.00000 0.01578 3.00566 D49 -2.44955 -0.00008 0.00940 0.00000 0.00956 -2.43999 D50 2.45850 0.00043 -0.00555 0.00000 -0.00577 2.45273 D51 -3.10587 -0.00012 -0.00353 0.00000 -0.00375 -3.10963 D52 -1.74230 -0.00036 0.01796 0.00000 0.01901 -1.72329 D53 -3.11744 0.00014 0.00300 0.00000 0.00368 -3.11376 D54 -2.39862 -0.00041 0.00503 0.00000 0.00570 -2.39293 D55 3.06954 0.00073 0.01032 0.00000 0.01003 3.07957 D56 1.69440 0.00123 -0.00464 0.00000 -0.00530 1.68910 D57 2.41321 0.00068 -0.00261 0.00000 -0.00329 2.40993 D58 1.02121 -0.00156 -0.00759 0.00000 -0.00487 1.01635 D59 -1.61396 -0.00061 -0.03311 0.00000 -0.03276 -1.64671 D60 -2.60350 -0.00154 -0.04605 0.00000 -0.04569 -2.64920 D61 -2.00364 -0.00182 -0.04977 0.00000 -0.04914 -2.05278 D62 2.52331 0.00025 0.00015 0.00000 -0.00024 2.52307 D63 1.53376 -0.00068 -0.01279 0.00000 -0.01318 1.52059 D64 2.13363 -0.00096 -0.01651 0.00000 -0.01662 2.11701 D65 -2.13212 0.00052 0.00145 0.00000 0.00076 -2.13136 D66 -3.12167 -0.00041 -0.01150 0.00000 -0.01218 -3.13384 D67 -2.52180 -0.00069 -0.01522 0.00000 -0.01562 -2.53742 D68 -2.59482 0.00035 0.00513 0.00000 0.00383 -2.59099 D69 2.69882 -0.00058 -0.00781 0.00000 -0.00910 2.68972 D70 -2.98450 -0.00086 -0.01153 0.00000 -0.01255 -2.99705 D71 2.00787 0.00096 -0.00268 0.00000 -0.00408 2.00380 D72 -2.53265 -0.00043 -0.00455 0.00000 -0.00509 -2.53774 D73 -2.99164 -0.00084 -0.00320 0.00000 -0.00451 -2.99615 D74 -2.05182 -0.00119 -0.03504 0.00000 -0.03482 -2.08664 D75 2.04940 -0.00034 -0.00014 0.00000 -0.00066 2.04874 D76 -2.10944 0.00025 -0.00875 0.00000 -0.00898 -2.11842 D77 -2.56843 -0.00017 -0.00739 0.00000 -0.00840 -2.57683 D78 -1.62861 -0.00052 -0.03923 0.00000 -0.03871 -1.66731 D79 2.47261 0.00034 -0.00433 0.00000 -0.00455 2.46806 D80 -3.12398 -0.00039 -0.01011 0.00000 -0.01017 -3.13415 D81 2.70022 -0.00081 -0.00875 0.00000 -0.00959 2.69063 D82 -2.64314 -0.00116 -0.04059 0.00000 -0.03990 -2.68304 D83 1.45807 -0.00030 -0.00569 0.00000 -0.00574 1.45233 D84 1.90750 0.00132 0.01018 0.00000 0.00861 1.91611 D85 1.00078 -0.00036 0.00463 0.00000 0.00575 1.00653 D86 -0.45763 0.00080 0.03698 0.00000 0.03599 -0.42164 D87 -0.11222 0.00020 0.02326 0.00000 0.02389 -0.08833 D88 1.60844 -0.00040 -0.00340 0.00000 -0.00303 1.60541 D89 -1.47300 0.00390 0.11691 0.00000 0.11829 -1.35471 D90 -2.11556 -0.00299 -0.05860 0.00000 -0.06072 -2.17628 D91 -1.77015 -0.00360 -0.07232 0.00000 -0.07282 -1.84297 D92 -0.04949 -0.00420 -0.09898 0.00000 -0.09974 -0.14923 D93 -3.13093 0.00011 0.02133 0.00000 0.02157 -3.10935 D94 1.09911 0.00366 0.08757 0.00000 0.08802 1.18713 D95 1.44453 0.00305 0.07384 0.00000 0.07592 1.52045 D96 -3.11800 0.00245 0.04718 0.00000 0.04900 -3.06900 D97 0.08375 0.00676 0.16750 0.00000 0.17031 0.25406 D98 0.37989 -0.00033 -0.02941 0.00000 -0.02813 0.35176 D99 -1.09634 -0.00283 -0.08042 0.00000 -0.08159 -1.17794 D100 2.10841 0.00217 0.04591 0.00000 0.04781 2.15622 D101 0.01253 0.00032 -0.01051 0.00000 -0.01137 0.00116 D102 -1.46370 -0.00218 -0.06152 0.00000 -0.06484 -1.52854 D103 1.74105 0.00282 0.06481 0.00000 0.06457 1.80561 D104 1.39469 -0.00403 -0.11206 0.00000 -0.11267 1.28203 D105 -0.08154 -0.00653 -0.16307 0.00000 -0.16613 -0.24767 D106 3.12321 -0.00152 -0.03674 0.00000 -0.03673 3.08649 D107 -1.68668 0.00029 0.00838 0.00000 0.00916 -1.67752 D108 3.12027 -0.00221 -0.04263 0.00000 -0.04430 3.07597 D109 0.04184 0.00279 0.08370 0.00000 0.08510 0.12694 Item Value Threshold Converged? Maximum Force 0.010090 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.141837 0.001800 NO RMS Displacement 0.025658 0.001200 NO Predicted change in Energy=-1.467448D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925248 -0.120962 -0.336378 2 6 0 -0.327929 0.250447 0.028919 3 1 0 1.784566 0.180191 0.220727 4 1 0 1.129835 -0.569978 -1.291010 5 1 0 -0.441187 0.723313 0.987757 6 6 0 -1.435713 -0.123274 -0.608042 7 1 0 -1.414163 -0.573659 -1.583103 8 1 0 -2.401502 0.153084 -0.248320 9 6 0 0.828418 -2.004995 0.835144 10 6 0 -0.290557 -2.513845 0.240302 11 1 0 1.807186 -2.328243 0.556585 12 1 0 0.792057 -1.414914 1.734039 13 1 0 -0.155423 -3.148938 -0.616469 14 6 0 -1.534856 -2.110243 0.534788 15 1 0 -1.773285 -1.523525 1.403865 16 1 0 -2.378858 -2.499581 0.009807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357144 0.000000 3 H 1.067467 2.122348 0.000000 4 H 1.074613 2.130818 1.810186 0.000000 5 H 2.081653 1.075081 2.416050 3.055076 0.000000 6 C 2.376540 1.331380 3.339034 2.692215 2.062126 7 H 2.689257 2.111319 3.748861 2.560714 3.039430 8 H 3.339179 2.094288 4.212351 3.752380 2.386604 9 C 2.220680 2.659729 2.463080 2.582762 3.013114 10 C 2.745292 2.772614 3.400639 2.853252 3.325744 11 H 2.539150 3.389216 2.530919 2.638921 3.814851 12 H 2.445133 2.633483 2.412373 3.158944 2.578729 13 H 3.227219 3.464405 3.943039 2.959380 4.201135 14 C 3.281506 2.699154 4.045155 3.578621 3.070885 15 H 3.503956 2.669552 4.118345 4.074274 2.644978 16 H 4.085926 3.430645 4.955781 4.210275 3.885614 6 7 8 9 10 6 C 0.000000 7 H 1.074269 0.000000 8 H 1.067015 1.812357 0.000000 9 C 3.278712 3.595249 4.032813 0.000000 10 C 2.783146 2.889916 3.436182 1.365603 0.000000 11 H 4.090799 4.246636 4.951556 1.067741 2.129556 12 H 3.480896 4.071676 4.072737 1.075885 2.147313 13 H 3.285401 3.025041 4.010456 2.093736 1.075017 14 C 2.294327 2.619374 2.546956 2.384608 1.340856 15 H 2.474354 3.154868 2.436265 2.706310 2.129107 16 H 2.630227 2.679025 2.665290 3.348495 2.101032 11 12 13 14 15 11 H 0.000000 12 H 1.803068 0.000000 13 H 2.429286 3.070740 0.000000 14 C 3.349215 2.708544 2.075359 0.000000 15 H 3.766329 2.588782 3.056338 1.075353 0.000000 16 H 4.225079 3.768844 2.399490 1.067487 1.806323 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 1.099822 1.185014 0.265793 2 6 0 1.311405 -0.007455 -0.346652 3 1 0 1.228085 2.111031 -0.249502 4 1 0 0.978340 1.263873 1.330601 5 1 0 1.456086 0.005278 -1.411877 6 6 0 1.134263 -1.191097 0.236602 7 1 0 1.014124 -1.296395 1.298926 8 1 0 1.263346 -2.100795 -0.305900 9 6 0 -1.058724 1.196029 -0.255722 10 6 0 -1.377585 0.003879 0.329065 11 1 0 -1.257574 2.127585 0.226703 12 1 0 -0.782356 1.279985 -1.292111 13 1 0 -1.707880 0.022224 1.351918 14 6 0 -1.112986 -1.187773 -0.225778 15 1 0 -0.834607 -1.308038 -1.257487 16 1 0 -1.334726 -2.096332 0.288888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308391 3.7953746 2.4159206 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0126046702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.598495726 A.U. after 13 cycles Convg = 0.2049D-08 -V/T = 2.0004 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 0.022975637 -0.037841887 0.011663360 2 6 0.007201089 0.042697576 0.010053685 3 1 0.003000979 0.009510728 -0.001802638 4 1 -0.001940496 0.005022618 -0.001460505 5 1 0.000518962 0.003826287 0.000152492 6 6 -0.030407069 -0.025285637 -0.008692781 7 1 0.001495024 0.003540118 -0.000349750 8 1 -0.004041457 0.005570223 -0.001473195 9 6 0.019549729 0.035690621 -0.011229000 10 6 0.008203594 -0.031622090 0.000095232 11 1 0.002817565 -0.007476259 0.001429790 12 1 -0.003632255 -0.010564521 0.003113043 13 1 0.000500911 -0.001773316 0.000187195 14 6 -0.025525870 0.021356833 -0.003706505 15 1 0.003113040 -0.008480994 0.002606102 16 1 -0.003829383 -0.004170299 -0.000586524 ------------------------------------------------------------------- Cartesian Forces: Max 0.042697576 RMS 0.014591696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022372772 RMS 0.003354978 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01533 0.01893 0.01949 0.02775 0.02898 Eigenvalues --- 0.03495 0.03838 0.03941 0.03979 0.04106 Eigenvalues --- 0.04589 0.04728 0.05001 0.05164 0.05273 Eigenvalues --- 0.05794 0.06036 0.06116 0.06357 0.06543 Eigenvalues --- 0.07088 0.07829 0.09137 0.09521 0.09860 Eigenvalues --- 0.10659 0.25486 0.25976 0.26604 0.26850 Eigenvalues --- 0.27982 0.28946 0.29860 0.30088 0.32120 Eigenvalues --- 0.32509 0.33036 0.36511 0.36535 0.41495 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.24689711D-02 EMin= 1.53296313D-02 Quartic linear search produced a step of 0.27216. Iteration 1 RMS(Cart)= 0.01876592 RMS(Int)= 0.00084988 Iteration 2 RMS(Cart)= 0.00037168 RMS(Int)= 0.00068905 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00068905 Iteration 1 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001103 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001251 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56463 0.01590 -0.01050 0.04699 0.03732 2.60195 R2 2.01722 0.00398 -0.00159 0.00890 0.00755 2.02477 R3 2.03072 -0.00010 0.00027 -0.00352 -0.00339 2.02734 R4 4.19648 -0.00654 0.00000 0.00000 -0.00003 4.19644 R5 5.18785 0.00384 0.02867 0.06632 0.09443 5.28229 R6 4.79830 -0.00229 0.02187 0.03753 0.05908 4.85738 R7 4.62063 -0.00117 0.00806 0.03228 0.03986 4.66049 R8 2.03161 0.00176 -0.00017 0.00483 0.00466 2.03627 R9 2.51594 0.02237 -0.01941 0.06613 0.04754 2.56348 R10 5.02616 0.00435 0.03558 0.07815 0.11340 5.13956 R11 5.23948 0.00530 0.06952 0.11801 0.18775 5.42723 R12 4.97656 0.00339 0.05255 0.09617 0.14967 5.12623 R13 5.10066 0.00768 0.03050 0.08277 0.11307 5.21373 R14 5.04472 0.00482 0.04476 0.08641 0.13196 5.17668 R15 4.65455 -0.00097 0.02643 0.05218 0.07835 4.73290 R16 4.88071 -0.00240 -0.00487 0.00592 0.00094 4.88165 R17 5.39186 0.00276 0.03307 0.06756 0.10085 5.49271 R18 2.03007 -0.00114 0.00015 -0.00408 -0.00409 2.02598 R19 2.01637 0.00470 -0.00180 0.00969 0.00787 2.02423 R20 5.25938 0.00731 0.02518 0.07290 0.09763 5.35701 R21 4.33565 -0.00391 0.00000 0.00000 0.00001 4.33566 R22 4.67585 0.00002 0.00704 0.02183 0.02844 4.70429 R23 4.97041 -0.00180 0.01473 0.01813 0.03260 5.00301 R24 5.46115 0.00408 0.02890 0.06282 0.09190 5.55305 R25 4.94990 -0.00166 -0.00445 -0.00194 -0.00648 4.94341 R26 4.81305 -0.00026 0.01858 0.03207 0.05045 4.86350 R27 2.58062 0.01218 -0.00763 0.03631 0.02897 2.60959 R28 2.01774 0.00480 -0.00150 0.00979 0.00847 2.02621 R29 2.03313 -0.00177 0.00064 -0.00487 -0.00464 2.02849 R30 2.03149 0.00096 -0.00019 0.00260 0.00241 2.03390 R31 2.53385 0.01715 -0.01613 0.05110 0.03535 2.56920 R32 2.03212 -0.00222 0.00046 -0.00557 -0.00560 2.02653 R33 2.01726 0.00546 -0.00162 0.01049 0.00891 2.02617 A1 2.12428 -0.00032 0.00038 -0.00378 -0.00666 2.11762 A2 2.12853 -0.00405 0.00231 -0.01423 -0.01369 2.11483 A3 2.05327 0.00185 0.01603 0.02235 0.03831 2.09157 A4 2.01335 0.00354 -0.00682 0.00706 -0.00114 2.01220 A5 2.08609 0.00393 0.00888 0.02566 0.03444 2.12053 A6 1.35113 0.00124 0.01435 0.02702 0.04138 1.39252 A7 1.31939 0.00299 0.01096 0.02897 0.04073 1.36012 A8 1.45359 0.00240 -0.00236 0.00792 0.00580 1.45939 A9 2.14297 0.00238 -0.00439 0.00145 -0.00322 2.13975 A10 0.82609 0.00306 -0.00641 -0.00096 -0.00759 0.81850 A11 0.84564 0.00066 -0.00425 -0.00798 -0.01277 0.83287 A12 0.73937 0.00178 -0.00518 -0.00302 -0.00854 0.73084 A13 2.04622 -0.00055 -0.00210 -0.00675 -0.00931 2.03690 A14 2.16847 0.00066 -0.00090 0.00054 -0.00456 2.16391 A15 1.79670 0.00103 -0.02030 -0.01924 -0.03947 1.75723 A16 2.04510 -0.00095 -0.02361 -0.03178 -0.05500 1.99011 A17 2.05161 -0.00047 -0.00110 -0.00187 -0.00340 2.04821 A18 1.71979 0.00128 0.00274 0.00981 0.01212 1.73191 A19 1.95190 0.00201 -0.00435 0.00474 0.00039 1.95229 A20 1.31345 0.00173 0.00627 0.01664 0.02244 1.33589 A21 1.74206 0.00123 0.00219 0.01077 0.01251 1.75457 A22 1.34476 0.00188 0.00505 0.01729 0.02185 1.36661 A23 1.84287 0.00076 -0.01993 -0.02283 -0.04262 1.80025 A24 2.07844 -0.00117 -0.02260 -0.03628 -0.05847 2.01998 A25 0.92220 0.00494 -0.01227 0.00220 -0.01016 0.91204 A26 1.06530 0.00291 -0.01224 -0.00651 -0.01864 1.04665 A27 0.81540 0.00022 -0.01133 -0.01649 -0.02719 0.78821 A28 0.80308 0.00077 -0.01172 -0.01273 -0.02388 0.77920 A29 1.06528 0.00276 -0.01229 -0.00857 -0.02075 1.04453 A30 1.01990 0.00167 -0.01051 -0.01129 -0.02174 0.99816 A31 2.13558 -0.00495 0.00368 -0.01496 -0.01242 2.12316 A32 2.11663 0.00089 -0.00086 0.00315 0.00022 2.11685 A33 2.02593 0.00103 0.01649 0.02279 0.03928 2.06521 A34 2.01832 0.00379 -0.00589 0.00535 -0.00132 2.01700 A35 2.09844 0.00185 -0.00413 -0.00089 -0.00532 2.09312 A36 1.41176 0.00203 -0.00227 0.00436 0.00215 1.41391 A37 2.08533 0.00354 0.00355 0.01726 0.02060 2.10593 A38 1.31705 0.00257 0.00777 0.02107 0.02918 1.34622 A39 1.40021 -0.00021 0.01003 0.01165 0.02156 1.42178 A40 0.82604 0.00085 -0.00505 -0.00511 -0.01061 0.81543 A41 0.79528 0.00403 -0.00725 0.00475 -0.00266 0.79262 A42 0.72093 0.00169 -0.00406 -0.00071 -0.00500 0.71593 A43 0.85109 0.00355 -0.00857 -0.00224 -0.01094 0.84015 A44 0.83665 0.00196 -0.00443 -0.00275 -0.00773 0.82892 A45 2.18484 0.00388 0.00568 0.01952 0.02490 2.20974 A46 0.73239 0.00189 -0.00316 -0.00134 -0.00499 0.72739 A47 2.14124 0.00213 0.01267 0.01817 0.03054 2.17178 A48 1.41786 0.00038 0.01257 0.02024 0.03271 1.45057 A49 1.30254 0.00340 0.00243 0.02097 0.02409 1.32663 A50 1.41665 0.00180 0.01035 0.02087 0.03143 1.44808 A51 1.96817 0.00351 0.00414 0.01811 0.02207 1.99024 A52 2.12313 -0.00002 0.00030 -0.00142 -0.00360 2.11953 A53 2.14195 -0.00458 0.00458 -0.01838 -0.01669 2.12527 A54 1.99873 0.00361 -0.00957 0.00738 -0.00404 1.99469 A55 0.88861 0.00631 -0.01099 0.00862 -0.00273 0.88588 A56 0.99377 0.00448 -0.00957 0.00359 -0.00622 0.98755 A57 1.86696 0.00015 0.00182 0.00321 0.00487 1.87183 A58 1.76680 0.00257 -0.01761 -0.01235 -0.03023 1.73657 A59 0.77640 0.00140 -0.00928 -0.00909 -0.01807 0.75832 A60 0.76311 0.00211 -0.00994 -0.00495 -0.01462 0.74848 A61 2.12932 0.00162 -0.00578 0.00007 -0.00566 2.12366 A62 0.99567 0.00424 -0.00948 0.00143 -0.00832 0.98735 A63 0.92421 0.00329 -0.00714 0.00181 -0.00570 0.91852 A64 1.48286 0.00045 0.00408 0.00905 0.01283 1.49568 A65 1.95494 0.00083 -0.01848 -0.02181 -0.04039 1.91455 A66 1.72123 0.00286 -0.01737 -0.00825 -0.02592 1.69531 A67 1.89255 -0.00008 0.00134 0.00329 0.00443 1.89699 A68 1.92118 0.00108 -0.01896 -0.01703 -0.03603 1.88515 A69 1.51340 0.00046 0.00336 0.00870 0.01174 1.52515 A70 2.05363 -0.00085 -0.00070 -0.00711 -0.00813 2.04550 A71 2.15624 0.00162 -0.00304 0.00383 -0.00251 2.15373 A72 2.05954 -0.00093 0.00040 -0.00283 -0.00279 2.05675 A73 0.81592 0.00243 -0.00534 0.00116 -0.00464 0.81127 A74 0.81937 0.00477 -0.00905 0.00494 -0.00423 0.81514 A75 2.18996 0.00363 0.00086 0.01260 0.01302 2.20298 A76 0.71633 0.00171 -0.00256 0.00025 -0.00263 0.71370 A77 1.92155 0.00295 0.00323 0.01386 0.01685 1.93840 A78 1.42301 0.00112 0.00693 0.01196 0.01887 1.44188 A79 2.11264 0.00149 0.01386 0.01983 0.03362 2.14626 A80 1.25371 0.00320 0.00229 0.01726 0.01983 1.27353 A81 1.47451 -0.00127 0.00848 0.00475 0.01305 1.48756 A82 2.15015 -0.00565 0.00617 -0.01927 -0.01528 2.13487 A83 2.11287 0.00146 -0.00145 0.00554 0.00250 2.11538 A84 2.00551 0.00376 -0.00827 0.00591 -0.00333 2.00217 D1 -0.17086 -0.00254 -0.03105 -0.04348 -0.07402 -0.24488 D2 -3.11070 -0.00033 0.00574 0.00448 0.01013 -3.10056 D3 -2.06211 -0.00442 -0.01959 -0.04170 -0.06147 -2.12358 D4 -1.72260 -0.00409 -0.02405 -0.04533 -0.06881 -1.79141 D5 -3.10599 0.00204 0.00660 0.02138 0.02806 -3.07793 D6 0.23735 0.00425 0.04339 0.06935 0.11221 0.34957 D7 1.28595 0.00016 0.01806 0.02317 0.04061 1.32655 D8 1.62545 0.00049 0.01360 0.01953 0.03328 1.65873 D9 1.43443 0.00008 -0.00290 0.00369 0.00154 1.43597 D10 -1.50541 0.00229 0.03389 0.05166 0.08570 -1.41972 D11 -0.45682 -0.00181 0.00856 0.00548 0.01409 -0.44273 D12 -0.11732 -0.00148 0.00410 0.00184 0.00676 -0.11056 D13 2.54486 -0.00071 0.00085 -0.00302 -0.00164 2.54322 D14 2.99750 -0.00262 0.00113 -0.01041 -0.00848 2.98902 D15 -1.98847 0.00010 -0.00058 0.00019 -0.00009 -1.98856 D16 2.12826 -0.00020 0.00741 0.00818 0.01586 2.14412 D17 3.07530 0.00031 0.00218 0.00433 0.00674 3.08204 D18 -2.75525 -0.00160 0.00246 -0.00306 -0.00009 -2.75534 D19 -1.45803 0.00112 0.00075 0.00754 0.00830 -1.44973 D20 2.65870 0.00082 0.00874 0.01554 0.02425 2.68295 D21 2.05821 -0.00045 0.00433 0.00395 0.00860 2.06681 D22 2.51085 -0.00237 0.00460 -0.00344 0.00177 2.51262 D23 -2.47512 0.00035 0.00290 0.00716 0.01015 -2.46496 D24 1.64161 0.00006 0.01089 0.01515 0.02610 1.66772 D25 -0.23700 -0.00272 -0.04334 -0.06050 -0.10347 -0.34046 D26 3.08233 -0.00125 -0.01084 -0.01605 -0.02654 3.05579 D27 1.43534 -0.00211 -0.03343 -0.04748 -0.08093 1.35440 D28 3.10692 -0.00050 -0.00640 -0.01188 -0.01818 3.08874 D29 0.14306 0.00098 0.02609 0.03257 0.05874 0.20180 D30 -1.50394 0.00011 0.00351 0.00115 0.00436 -1.49958 D31 -1.28043 0.00134 -0.01695 -0.01548 -0.03192 -1.31235 D32 2.03890 0.00282 0.01555 0.02897 0.04500 2.08390 D33 0.39191 0.00195 -0.00704 -0.00245 -0.00938 0.38252 D34 -1.64380 0.00083 -0.01048 -0.01026 -0.02140 -1.66520 D35 1.67553 0.00231 0.02201 0.03419 0.05552 1.73105 D36 0.02854 0.00144 -0.00057 0.00276 0.00113 0.02967 D37 -1.53179 0.00044 0.00299 0.00823 0.01109 -1.52070 D38 -2.53110 0.00046 0.00115 0.00773 0.00901 -2.52209 D39 -2.05588 0.00035 0.00436 0.00775 0.01216 -2.04372 D40 2.62503 0.00015 0.01042 0.01413 0.02448 2.64951 D41 1.62573 0.00017 0.00858 0.01362 0.02239 1.64812 D42 2.10095 0.00006 0.01180 0.01364 0.02555 2.12650 D43 3.07794 -0.00051 0.00310 0.00186 0.00522 3.08316 D44 2.07864 -0.00049 0.00126 0.00135 0.00313 2.08177 D45 2.55386 -0.00059 0.00448 0.00137 0.00628 2.56014 D46 -2.75345 -0.00203 0.00292 -0.00382 -0.00044 -2.75389 D47 2.53043 -0.00201 0.00108 -0.00433 -0.00253 2.52790 D48 3.00566 -0.00212 0.00430 -0.00431 0.00062 3.00628 D49 -2.43999 0.00108 0.00260 0.00899 0.01156 -2.42843 D50 2.45273 -0.00142 -0.00157 -0.00619 -0.00771 2.44502 D51 -3.10963 0.00057 -0.00102 0.00554 0.00446 -3.10516 D52 -1.72329 0.00142 0.00517 0.00838 0.01372 -1.70957 D53 -3.11376 -0.00108 0.00100 -0.00680 -0.00555 -3.11931 D54 -2.39293 0.00091 0.00155 0.00493 0.00662 -2.38630 D55 3.07957 -0.00045 0.00273 0.00132 0.00396 3.08353 D56 1.68910 -0.00295 -0.00144 -0.01385 -0.01531 1.67379 D57 2.40993 -0.00097 -0.00089 -0.00213 -0.00313 2.40680 D58 1.01635 -0.00459 -0.00133 -0.02082 -0.02091 0.99544 D59 -1.64671 -0.00037 -0.00891 -0.01268 -0.02176 -1.66847 D60 -2.64920 0.00084 -0.01244 -0.00989 -0.02248 -2.67168 D61 -2.05278 -0.00016 -0.01337 -0.01689 -0.03034 -2.08311 D62 2.52307 -0.00058 -0.00007 -0.00284 -0.00302 2.52005 D63 1.52059 0.00063 -0.00359 -0.00005 -0.00374 1.51685 D64 2.11701 -0.00037 -0.00452 -0.00705 -0.01160 2.10541 D65 -2.13136 0.00075 0.00021 0.00175 0.00152 -2.12984 D66 -3.13384 0.00196 -0.00331 0.00454 0.00080 -3.13305 D67 -2.53742 0.00097 -0.00425 -0.00245 -0.00706 -2.54449 D68 -2.59099 0.00187 0.00104 0.00654 0.00695 -2.58403 D69 2.68972 0.00308 -0.00248 0.00933 0.00623 2.69594 D70 -2.99705 0.00208 -0.00342 0.00234 -0.00163 -2.99868 D71 2.00380 0.00317 -0.00111 0.00959 0.00790 2.01170 D72 -2.53774 0.00146 -0.00139 0.00231 0.00048 -2.53726 D73 -2.99615 0.00284 -0.00123 0.00882 0.00684 -2.98931 D74 -2.08664 0.00016 -0.00948 -0.01214 -0.02184 -2.10848 D75 2.04874 -0.00027 -0.00018 -0.00134 -0.00181 2.04693 D76 -2.11842 0.00141 -0.00244 0.00195 -0.00072 -2.11914 D77 -2.57683 0.00279 -0.00229 0.00846 0.00564 -2.57118 D78 -1.66731 0.00011 -0.01053 -0.01251 -0.02304 -1.69036 D79 2.46806 -0.00032 -0.00124 -0.00171 -0.00301 2.46505 D80 -3.13415 0.00133 -0.00277 0.00229 -0.00073 -3.13488 D81 2.69063 0.00271 -0.00261 0.00880 0.00563 2.69626 D82 -2.68304 0.00003 -0.01086 -0.01216 -0.02305 -2.70610 D83 1.45233 -0.00040 -0.00156 -0.00137 -0.00302 1.44931 D84 1.91611 0.00338 0.00234 0.01757 0.01893 1.93504 D85 1.00653 -0.00389 0.00156 -0.00944 -0.00736 0.99917 D86 -0.42164 -0.00174 0.00980 0.00841 0.01828 -0.40336 D87 -0.08833 -0.00113 0.00650 0.00624 0.01320 -0.07512 D88 1.60541 -0.00032 -0.00082 0.00392 0.00364 1.60905 D89 -1.35471 0.00085 0.03219 0.04411 0.07647 -1.27824 D90 -2.17628 -0.00385 -0.01653 -0.03245 -0.04922 -2.22550 D91 -1.84297 -0.00324 -0.01982 -0.03462 -0.05429 -1.89726 D92 -0.14923 -0.00243 -0.02715 -0.03694 -0.06385 -0.21308 D93 -3.10935 -0.00126 0.00587 0.00325 0.00898 -3.10038 D94 1.18713 0.00126 0.02395 0.03686 0.06019 1.24732 D95 1.52045 0.00187 0.02066 0.03470 0.05512 1.57556 D96 -3.06900 0.00268 0.01334 0.03237 0.04556 -3.02345 D97 0.25406 0.00385 0.04635 0.07257 0.11839 0.37245 D98 0.35176 0.00211 -0.00765 -0.00343 -0.01105 0.34071 D99 -1.17794 0.00017 -0.02221 -0.02772 -0.04940 -1.22734 D100 2.15622 0.00259 0.01301 0.02253 0.03600 2.19222 D101 0.00116 0.00121 -0.00309 -0.00034 -0.00402 -0.00286 D102 -1.52854 -0.00072 -0.01765 -0.02464 -0.04237 -1.57091 D103 1.80561 0.00170 0.01757 0.02562 0.04304 1.84865 D104 1.28203 -0.00056 -0.03066 -0.03821 -0.06902 1.21301 D105 -0.24767 -0.00249 -0.04521 -0.06251 -0.10737 -0.35504 D106 3.08649 -0.00007 -0.01000 -0.01226 -0.02197 3.06452 D107 -1.67752 0.00060 0.00249 0.00252 0.00476 -1.67276 D108 3.07597 -0.00133 -0.01206 -0.02178 -0.03359 3.04238 D109 0.12694 0.00109 0.02316 0.02847 0.05181 0.17875 Item Value Threshold Converged? Maximum Force 0.021554 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.120763 0.001800 NO RMS Displacement 0.018725 0.001200 NO Predicted change in Energy=-7.889566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941111 -0.115183 -0.325248 2 6 0 -0.325685 0.304986 0.013160 3 1 0 1.802582 0.220045 0.216526 4 1 0 1.143857 -0.551143 -1.284298 5 1 0 -0.436375 0.787218 0.970400 6 6 0 -1.455900 -0.119876 -0.605139 7 1 0 -1.430379 -0.564888 -1.580186 8 1 0 -2.424984 0.175042 -0.256827 9 6 0 0.843944 -2.012404 0.824730 10 6 0 -0.290296 -2.556545 0.255179 11 1 0 1.823592 -2.360323 0.562223 12 1 0 0.804326 -1.454632 1.741014 13 1 0 -0.153372 -3.194497 -0.600784 14 6 0 -1.547939 -2.115263 0.523542 15 1 0 -1.781744 -1.551403 1.405256 16 1 0 -2.398901 -2.516256 0.009064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376893 0.000000 3 H 1.071462 2.139648 0.000000 4 H 1.072820 2.139137 1.811387 0.000000 5 H 2.095352 1.077547 2.429597 3.061373 0.000000 6 C 2.413301 1.356535 3.377630 2.721393 2.084364 7 H 2.720491 2.125037 3.781049 2.591222 3.053150 8 H 3.379276 2.120575 4.254222 3.784133 2.415660 9 C 2.220662 2.719738 2.504542 2.583260 3.081935 10 C 2.795265 2.871966 3.477224 2.906617 3.422519 11 H 2.570414 3.467670 2.603507 2.672978 3.896290 12 H 2.466226 2.712685 2.474899 3.175545 2.675645 13 H 3.279632 3.557106 4.019061 3.022799 4.289844 14 C 3.303957 2.758986 4.095597 3.600072 3.140009 15 H 3.531474 2.739384 4.171151 4.097970 2.732813 16 H 4.127056 3.501093 5.018252 4.252716 3.960886 6 7 8 9 10 6 C 0.000000 7 H 1.072103 0.000000 8 H 1.071178 1.813288 0.000000 9 C 3.303856 3.612682 4.079286 0.000000 10 C 2.834808 2.938547 3.504370 1.380933 0.000000 11 H 4.139734 4.289736 5.014909 1.072226 2.145064 12 H 3.520600 4.100722 4.132269 1.073431 2.149445 13 H 3.339145 3.082989 4.078274 2.103348 1.076291 14 C 2.294332 2.615942 2.573651 2.412964 1.359564 15 H 2.489404 3.163785 2.481308 2.728327 2.134808 16 H 2.647477 2.696588 2.704526 3.381600 2.123303 11 12 13 14 15 11 H 0.000000 12 H 1.802423 0.000000 13 H 2.440659 3.070558 0.000000 14 C 3.380646 2.729802 2.091332 0.000000 15 H 3.789921 2.609569 3.061952 1.072392 0.000000 16 H 4.261426 3.793067 2.423702 1.072203 1.805873 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 1.092947 1.206790 0.267488 2 6 0 1.370789 -0.000146 -0.334129 3 1 0 1.260135 2.134635 -0.241611 4 1 0 0.973092 1.282603 1.330893 5 1 0 1.536655 0.016238 -1.398707 6 6 0 1.137493 -1.205964 0.241862 7 1 0 1.011211 -1.308173 1.301583 8 1 0 1.297543 -2.119090 -0.294800 9 6 0 -1.065714 1.205649 -0.253588 10 6 0 -1.427517 -0.001008 0.312147 11 1 0 -1.302225 2.138385 0.219416 12 1 0 -0.814354 1.289357 -1.293812 13 1 0 -1.772142 0.017295 1.331608 14 6 0 -1.108085 -1.206814 -0.228602 15 1 0 -0.843332 -1.319853 -1.261632 16 1 0 -1.346060 -2.122439 0.275994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5447953 3.6820102 2.3406426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3222778963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607802539 A.U. after 12 cycles Convg = 0.6515D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006079382 -0.028894101 0.013388437 2 6 0.000853587 0.016728719 0.003944654 3 1 0.000152875 0.006525675 -0.001961468 4 1 -0.001251999 0.002578279 -0.001759348 5 1 0.000100339 0.004173597 -0.002337354 6 6 -0.007848777 -0.015031888 0.002527937 7 1 0.001306228 0.001313774 -0.001084973 8 1 -0.000595555 0.004177150 -0.001223415 9 6 0.008475060 0.027214693 -0.012313127 10 6 0.003008332 -0.010727759 -0.001740979 11 1 -0.000452993 -0.005068654 0.000578014 12 1 -0.003044269 -0.006489258 0.002912458 13 1 -0.000235574 -0.001802679 0.001276256 14 6 -0.008794822 0.012762192 -0.005060297 15 1 0.002382229 -0.004783160 0.002865192 16 1 -0.000134043 -0.002676580 -0.000011989 ------------------------------------------------------------------- Cartesian Forces: Max 0.028894101 RMS 0.008213023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005714583 RMS 0.001350777 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= -9.31D-03 DEPred=-7.89D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 8.4853D-01 1.7492D+00 Trust test= 1.18D+00 RLast= 5.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.01868 0.01898 0.02679 0.02730 Eigenvalues --- 0.03470 0.03846 0.03886 0.03982 0.04140 Eigenvalues --- 0.04567 0.04760 0.05023 0.05147 0.05282 Eigenvalues --- 0.05889 0.05988 0.06207 0.06367 0.06519 Eigenvalues --- 0.07189 0.07622 0.09264 0.09616 0.09840 Eigenvalues --- 0.10806 0.25651 0.26143 0.26634 0.26875 Eigenvalues --- 0.27994 0.28765 0.29649 0.29864 0.32167 Eigenvalues --- 0.32755 0.32980 0.36366 0.36535 0.38209 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.16408018D-03 EMin= 1.29407604D-02 Quartic linear search produced a step of 0.85422. Iteration 1 RMS(Cart)= 0.02232541 RMS(Int)= 0.00140261 Iteration 2 RMS(Cart)= 0.00063604 RMS(Int)= 0.00116127 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00116127 Iteration 1 RMS(Cart)= 0.00003001 RMS(Int)= 0.00011643 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00012558 Iteration 3 RMS(Cart)= 0.00001894 RMS(Int)= 0.00014383 Iteration 4 RMS(Cart)= 0.00001505 RMS(Int)= 0.00016304 Iteration 5 RMS(Cart)= 0.00001196 RMS(Int)= 0.00018034 Iteration 6 RMS(Cart)= 0.00000950 RMS(Int)= 0.00019503 Iteration 7 RMS(Cart)= 0.00000755 RMS(Int)= 0.00020716 Iteration 8 RMS(Cart)= 0.00000600 RMS(Int)= 0.00021705 Iteration 9 RMS(Cart)= 0.00000476 RMS(Int)= 0.00022503 Iteration 10 RMS(Cart)= 0.00000379 RMS(Int)= 0.00023145 Iteration 11 RMS(Cart)= 0.00000301 RMS(Int)= 0.00023659 Iteration 12 RMS(Cart)= 0.00000239 RMS(Int)= 0.00024071 Iteration 13 RMS(Cart)= 0.00000190 RMS(Int)= 0.00024399 Iteration 14 RMS(Cart)= 0.00000151 RMS(Int)= 0.00024661 Iteration 15 RMS(Cart)= 0.00000120 RMS(Int)= 0.00024869 Iteration 16 RMS(Cart)= 0.00000095 RMS(Int)= 0.00025035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60195 0.00497 0.03188 -0.00991 0.02224 2.62419 R2 2.02477 0.00150 0.00645 0.00004 0.00675 2.03152 R3 2.02734 0.00094 -0.00289 0.00291 -0.00023 2.02710 R4 4.19644 -0.00523 -0.00003 0.00000 -0.00004 4.19641 R5 5.28229 -0.00061 0.08067 0.00369 0.08407 5.36635 R6 4.85738 -0.00186 0.05047 0.03008 0.08090 4.93828 R7 4.66049 -0.00122 0.03405 0.03982 0.07333 4.73382 R8 2.03627 -0.00022 0.00398 -0.00405 -0.00007 2.03620 R9 2.56348 0.00571 0.04061 -0.02074 0.02051 2.58399 R10 5.13956 0.00029 0.09687 0.02530 0.12234 5.26190 R11 5.42723 0.00201 0.16038 0.04321 0.20533 5.63256 R12 5.12623 0.00119 0.12785 0.05679 0.18781 5.31404 R13 5.21373 0.00193 0.09658 0.02104 0.11784 5.33157 R14 5.17668 0.00155 0.11273 0.03798 0.15366 5.33034 R15 4.73290 -0.00120 0.06693 0.04096 0.10839 4.84129 R16 4.88165 -0.00214 0.00080 0.01217 0.01315 4.89481 R17 5.49271 0.00003 0.08614 0.01297 0.10057 5.59328 R18 2.02598 0.00055 -0.00350 0.00392 0.00013 2.02611 R19 2.02423 0.00134 0.00672 -0.00074 0.00590 2.03014 R20 5.35701 0.00120 0.08340 0.00032 0.08349 5.44050 R21 4.33566 -0.00233 0.00001 0.00000 -0.00008 4.33558 R22 4.70429 0.00015 0.02429 0.02793 0.05185 4.75614 R23 5.00301 -0.00065 0.02785 0.01752 0.04539 5.04840 R24 5.55305 0.00044 0.07850 -0.00386 0.07609 5.62914 R25 4.94341 -0.00096 -0.00554 0.00137 -0.00400 4.93942 R26 4.86350 -0.00001 0.04309 0.02759 0.07078 4.93428 R27 2.60959 0.00418 0.02475 -0.00579 0.01815 2.62774 R28 2.02621 0.00169 0.00724 -0.00202 0.00527 2.03149 R29 2.02849 -0.00035 -0.00396 0.00308 -0.00140 2.02709 R30 2.03390 0.00002 0.00206 -0.00154 0.00052 2.03442 R31 2.56920 0.00528 0.03020 -0.01078 0.01897 2.58817 R32 2.02653 -0.00045 -0.00478 0.00381 -0.00182 2.02471 R33 2.02617 0.00133 0.00761 -0.00323 0.00433 2.03050 A1 2.11762 -0.00089 -0.00569 -0.01657 -0.02773 2.08989 A2 2.11483 -0.00141 -0.01170 -0.00143 -0.01621 2.09862 A3 2.09157 0.00140 0.03272 0.01048 0.04306 2.13463 A4 2.01220 0.00122 -0.00098 0.00501 0.00071 2.01291 A5 2.12053 0.00247 0.02942 0.02076 0.05045 2.17098 A6 1.39252 0.00155 0.03535 0.02927 0.06530 1.45782 A7 1.36012 0.00192 0.03480 0.02186 0.05871 1.41884 A8 1.45939 0.00113 0.00496 0.00560 0.01121 1.47060 A9 2.13975 0.00149 -0.00275 0.00326 0.00031 2.14006 A10 0.81850 0.00107 -0.00648 -0.00776 -0.01497 0.80353 A11 0.83287 0.00042 -0.01091 -0.00500 -0.01701 0.81585 A12 0.73084 0.00098 -0.00729 -0.00293 -0.01107 0.71976 A13 2.03690 0.00013 -0.00795 0.00676 -0.00122 2.03568 A14 2.16391 -0.00046 -0.00390 -0.01319 -0.02234 2.14157 A15 1.75723 -0.00046 -0.03371 -0.01805 -0.05176 1.70547 A16 1.99011 -0.00128 -0.04698 -0.02347 -0.07022 1.91989 A17 2.04821 0.00015 -0.00291 0.00397 0.00106 2.04927 A18 1.73191 0.00128 0.01035 0.01759 0.02734 1.75925 A19 1.95229 0.00162 0.00033 0.01689 0.01676 1.96905 A20 1.33589 0.00130 0.01917 0.01932 0.03828 1.37417 A21 1.75457 0.00120 0.01068 0.01533 0.02543 1.78000 A22 1.36661 0.00126 0.01866 0.01533 0.03374 1.40035 A23 1.80025 -0.00004 -0.03641 -0.01818 -0.05436 1.74590 A24 2.01998 -0.00087 -0.04994 -0.02412 -0.07360 1.94638 A25 0.91204 0.00153 -0.00868 -0.01033 -0.01958 0.89246 A26 1.04665 0.00070 -0.01593 -0.01497 -0.03121 1.01545 A27 0.78821 -0.00001 -0.02323 -0.00969 -0.03264 0.75557 A28 0.77920 0.00015 -0.02040 -0.00866 -0.02885 0.75034 A29 1.04453 0.00055 -0.01772 -0.01625 -0.03417 1.01036 A30 0.99816 -0.00014 -0.01857 -0.02144 -0.04012 0.95804 A31 2.12316 -0.00128 -0.01061 0.00031 -0.01203 2.11113 A32 2.11685 -0.00033 0.00019 -0.01231 -0.01542 2.10143 A33 2.06521 0.00068 0.03356 0.01262 0.04609 2.11130 A34 2.01700 0.00121 -0.00113 0.00445 0.00191 2.01891 A35 2.09312 0.00073 -0.00454 -0.00094 -0.00572 2.08740 A36 1.41391 0.00067 0.00184 0.00142 0.00353 1.41744 A37 2.10593 0.00180 0.01759 0.01299 0.03038 2.13631 A38 1.34622 0.00146 0.02492 0.01665 0.04238 1.38860 A39 1.42178 0.00071 0.01842 0.01792 0.03655 1.45832 A40 0.81543 0.00031 -0.00906 -0.00410 -0.01403 0.80141 A41 0.79262 0.00112 -0.00227 -0.00623 -0.00902 0.78360 A42 0.71593 0.00066 -0.00427 -0.00136 -0.00611 0.70982 A43 0.84015 0.00112 -0.00934 -0.01182 -0.02188 0.81827 A44 0.82892 0.00094 -0.00661 -0.00522 -0.01291 0.81600 A45 2.20974 0.00220 0.02127 0.01196 0.03308 2.24281 A46 0.72739 0.00103 -0.00427 -0.00220 -0.00758 0.71981 A47 2.17178 0.00110 0.02609 -0.00106 0.02447 2.19625 A48 1.45057 0.00119 0.02794 0.02496 0.05340 1.50398 A49 1.32663 0.00210 0.02057 0.02082 0.04296 1.36959 A50 1.44808 0.00116 0.02685 0.01477 0.04253 1.49061 A51 1.99024 0.00252 0.01886 0.02061 0.03969 2.02993 A52 2.11953 -0.00098 -0.00308 -0.01609 -0.02272 2.09681 A53 2.12527 -0.00206 -0.01425 -0.00626 -0.02535 2.09991 A54 1.99469 0.00189 -0.00345 0.00961 0.00200 1.99669 A55 0.88588 0.00179 -0.00233 -0.00930 -0.01261 0.87327 A56 0.98755 0.00135 -0.00531 -0.00894 -0.01509 0.97246 A57 1.87183 0.00051 0.00416 0.00844 0.01264 1.88446 A58 1.73657 0.00059 -0.02582 -0.01047 -0.03680 1.69977 A59 0.75832 0.00059 -0.01544 -0.00562 -0.02130 0.73702 A60 0.74848 0.00066 -0.01249 -0.00552 -0.01826 0.73022 A61 2.12366 0.00094 -0.00483 0.00466 -0.00034 2.12332 A62 0.98735 0.00120 -0.00711 -0.00983 -0.01775 0.96960 A63 0.91852 0.00079 -0.00487 -0.01104 -0.01681 0.90170 A64 1.49568 0.00035 0.01096 0.00872 0.01965 1.51533 A65 1.91455 0.00016 -0.03450 -0.01059 -0.04546 1.86909 A66 1.69531 0.00014 -0.02214 -0.01072 -0.03353 1.66178 A67 1.89699 0.00044 0.00379 0.00642 0.01022 1.90721 A68 1.88515 -0.00025 -0.03078 -0.01038 -0.04167 1.84347 A69 1.52515 0.00038 0.01003 0.00546 0.01548 1.54063 A70 2.04550 0.00009 -0.00694 0.00658 -0.00044 2.04506 A71 2.15373 -0.00018 -0.00214 -0.01067 -0.01628 2.13745 A72 2.05675 -0.00001 -0.00238 0.00362 0.00109 2.05784 A73 0.81127 0.00079 -0.00396 -0.00538 -0.01020 0.80107 A74 0.81514 0.00109 -0.00362 -0.01122 -0.01533 0.79980 A75 2.20298 0.00149 0.01112 0.00360 0.01416 2.21713 A76 0.71370 0.00071 -0.00224 -0.00045 -0.00332 0.71038 A77 1.93840 0.00176 0.01440 0.01570 0.03018 1.96858 A78 1.44188 0.00071 0.01612 0.00999 0.02632 1.46820 A79 2.14626 0.00032 0.02871 0.00029 0.02881 2.17507 A80 1.27353 0.00168 0.01694 0.01619 0.03381 1.30735 A81 1.48756 0.00038 0.01114 0.01391 0.02517 1.51273 A82 2.13487 -0.00211 -0.01305 -0.00439 -0.02073 2.11414 A83 2.11538 -0.00018 0.00214 -0.01051 -0.01039 2.10499 A84 2.00217 0.00183 -0.00285 0.00773 0.00313 2.00530 D1 -0.24488 -0.00180 -0.06323 -0.02005 -0.08146 -0.32634 D2 -3.10056 -0.00108 0.00866 -0.01087 -0.00244 -3.10301 D3 -2.12358 -0.00299 -0.05251 -0.02987 -0.08079 -2.20437 D4 -1.79141 -0.00274 -0.05877 -0.02983 -0.08635 -1.87776 D5 -3.07793 0.00221 0.02397 0.02979 0.05294 -3.02499 D6 0.34957 0.00293 0.09586 0.03897 0.13196 0.48153 D7 1.32655 0.00102 0.03469 0.01997 0.05361 1.38017 D8 1.65873 0.00127 0.02842 0.02001 0.04805 1.70678 D9 1.43597 0.00064 0.00132 0.01547 0.01766 1.45363 D10 -1.41972 0.00136 0.07320 0.02465 0.09669 -1.32303 D11 -0.44273 -0.00055 0.01204 0.00564 0.01834 -0.42439 D12 -0.11056 -0.00030 0.00577 0.00569 0.01278 -0.09778 D13 2.54322 -0.00066 -0.00140 -0.00917 -0.00991 2.53331 D14 2.98902 -0.00095 -0.00724 -0.00503 -0.01126 2.97776 D15 -1.98856 -0.00018 -0.00007 -0.00889 -0.00858 -1.99714 D16 2.14412 -0.00065 0.01355 -0.01133 0.00281 2.14693 D17 3.08204 0.00005 0.00576 0.00043 0.00642 3.08847 D18 -2.75534 -0.00024 -0.00008 0.00458 0.00507 -2.75027 D19 -1.44973 0.00054 0.00709 0.00071 0.00775 -1.44198 D20 2.68295 0.00006 0.02072 -0.00172 0.01915 2.70209 D21 2.06681 -0.00062 0.00734 -0.00179 0.00593 2.07275 D22 2.51262 -0.00091 0.00151 0.00235 0.00458 2.51720 D23 -2.46496 -0.00014 0.00867 -0.00151 0.00726 -2.45770 D24 1.66772 -0.00061 0.02230 -0.00394 0.01866 1.68637 D25 -0.34046 -0.00202 -0.08838 -0.03138 -0.11730 -0.45776 D26 3.05579 -0.00026 -0.02267 0.00409 -0.01738 3.03841 D27 1.35440 -0.00146 -0.06913 -0.02062 -0.08852 1.26588 D28 3.08874 -0.00129 -0.01553 -0.02254 -0.03731 3.05142 D29 0.20180 0.00047 0.05018 0.01293 0.06260 0.26440 D30 -1.49958 -0.00073 0.00372 -0.01178 -0.00854 -1.50812 D31 -1.31235 0.00028 -0.02727 -0.01106 -0.03756 -1.34991 D32 2.08390 0.00204 0.03844 0.02441 0.06236 2.14626 D33 0.38252 0.00085 -0.00802 -0.00030 -0.00879 0.37374 D34 -1.66520 -0.00007 -0.01828 -0.00922 -0.02782 -1.69303 D35 1.73105 0.00169 0.04742 0.02626 0.07209 1.80314 D36 0.02967 0.00049 0.00097 0.00154 0.00095 0.03061 D37 -1.52070 0.00059 0.00947 0.00749 0.01651 -1.50420 D38 -2.52209 0.00014 0.00769 0.00208 0.00978 -2.51231 D39 -2.04372 0.00002 0.01039 -0.00268 0.00748 -2.03624 D40 2.64951 -0.00003 0.02091 0.00270 0.02380 2.67331 D41 1.64812 -0.00048 0.01913 -0.00271 0.01707 1.66520 D42 2.12650 -0.00060 0.02182 -0.00747 0.01477 2.14127 D43 3.08316 -0.00007 0.00446 0.00227 0.00692 3.09008 D44 2.08177 -0.00052 0.00267 -0.00314 0.00020 2.08196 D45 2.56014 -0.00064 0.00537 -0.00791 -0.00211 2.55804 D46 -2.75389 -0.00034 -0.00038 0.00627 0.00627 -2.74762 D47 2.52790 -0.00079 -0.00216 0.00086 -0.00046 2.52745 D48 3.00628 -0.00091 0.00053 -0.00390 -0.00276 3.00352 D49 -2.42843 0.00007 0.00987 -0.00553 0.00430 -2.42413 D50 2.44502 -0.00015 -0.00659 0.00336 -0.00314 2.44188 D51 -3.10516 0.00007 0.00381 -0.00493 -0.00110 -3.10626 D52 -1.70957 -0.00022 0.01172 -0.01233 -0.00050 -1.71007 D53 -3.11931 -0.00044 -0.00474 -0.00344 -0.00793 -3.12724 D54 -2.38630 -0.00023 0.00566 -0.01173 -0.00590 -2.39220 D55 3.08353 0.00014 0.00338 0.00695 0.01026 3.09379 D56 1.67379 -0.00009 -0.01308 0.01585 0.00283 1.67662 D57 2.40680 0.00013 -0.00268 0.00756 0.00486 2.41166 D58 0.99544 -0.00283 -0.01786 -0.01872 -0.03481 0.96063 D59 -1.66847 0.00016 -0.01858 0.00476 -0.01448 -1.68295 D60 -2.67168 0.00009 -0.01920 -0.00322 -0.02306 -2.69474 D61 -2.08311 0.00005 -0.02591 -0.00142 -0.02782 -2.11093 D62 2.52005 -0.00022 -0.00258 -0.00160 -0.00417 2.51589 D63 1.51685 -0.00029 -0.00319 -0.00958 -0.01275 1.50410 D64 2.10541 -0.00033 -0.00991 -0.00777 -0.01750 2.08791 D65 -2.12984 0.00071 0.00130 0.00765 0.00827 -2.12157 D66 -3.13305 0.00064 0.00068 -0.00034 -0.00031 -3.13336 D67 -2.54449 0.00060 -0.00603 0.00147 -0.00506 -2.54955 D68 -2.58403 0.00079 0.00594 0.00433 0.00958 -2.57446 D69 2.69594 0.00072 0.00532 -0.00365 0.00100 2.69694 D70 -2.99868 0.00067 -0.00139 -0.00185 -0.00375 -3.00243 D71 2.01170 0.00140 0.00675 0.00509 0.01113 2.02283 D72 -2.53726 0.00065 0.00041 0.00339 0.00311 -2.53415 D73 -2.98931 0.00071 0.00585 0.00023 0.00504 -2.98427 D74 -2.10848 0.00023 -0.01866 0.00403 -0.01529 -2.12378 D75 2.04693 -0.00009 -0.00154 -0.00049 -0.00249 2.04443 D76 -2.11914 0.00078 -0.00061 0.00509 0.00419 -2.11494 D77 -2.57118 0.00084 0.00482 0.00194 0.00612 -2.56507 D78 -1.69036 0.00036 -0.01968 0.00573 -0.01421 -1.70457 D79 2.46505 0.00004 -0.00257 0.00121 -0.00141 2.46364 D80 -3.13488 0.00054 -0.00062 0.00165 0.00064 -3.13424 D81 2.69626 0.00060 0.00481 -0.00150 0.00256 2.69882 D82 -2.70610 0.00012 -0.01969 0.00229 -0.01777 -2.72387 D83 1.44931 -0.00020 -0.00258 -0.00223 -0.00497 1.44434 D84 1.93504 0.00196 0.01617 0.01763 0.03235 1.96739 D85 0.99917 -0.00148 -0.00628 -0.00636 -0.01200 0.98717 D86 -0.40336 -0.00059 0.01562 0.00474 0.02063 -0.38273 D87 -0.07512 -0.00029 0.01128 0.00486 0.01665 -0.05848 D88 1.60905 0.00006 0.00311 0.00813 0.01182 1.62088 D89 -1.27824 0.00053 0.06532 0.00962 0.07459 -1.20365 D90 -2.22550 -0.00236 -0.04204 -0.01685 -0.05803 -2.28353 D91 -1.89726 -0.00205 -0.04638 -0.01673 -0.06201 -1.95927 D92 -0.21308 -0.00171 -0.05454 -0.01345 -0.06683 -0.27991 D93 -3.10038 -0.00124 0.00767 -0.01197 -0.00407 -3.10444 D94 1.24732 0.00154 0.05142 0.02831 0.07788 1.32520 D95 1.57556 0.00185 0.04708 0.02843 0.07390 1.64946 D96 -3.02345 0.00219 0.03892 0.03170 0.06907 -2.95437 D97 0.37245 0.00266 0.10113 0.03319 0.13184 0.50429 D98 0.34071 0.00078 -0.00944 0.00010 -0.00963 0.33108 D99 -1.22734 -0.00031 -0.04220 -0.01907 -0.05970 -1.28704 D100 2.19222 0.00143 0.03075 0.01151 0.04226 2.23448 D101 -0.00286 0.00029 -0.00343 0.00124 -0.00297 -0.00583 D102 -1.57091 -0.00081 -0.03619 -0.01793 -0.05305 -1.62396 D103 1.84865 0.00094 0.03676 0.01265 0.04891 1.89756 D104 1.21301 -0.00068 -0.05896 -0.00587 -0.06467 1.14834 D105 -0.35504 -0.00178 -0.09172 -0.02504 -0.11474 -0.46979 D106 3.06452 -0.00003 -0.01877 0.00554 -0.01278 3.05173 D107 -1.67276 -0.00022 0.00406 -0.00475 -0.00123 -1.67399 D108 3.04238 -0.00132 -0.02870 -0.02393 -0.05131 2.99106 D109 0.17875 0.00043 0.04426 0.00665 0.05065 0.22940 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.159936 0.001800 NO RMS Displacement 0.022552 0.001200 NO Predicted change in Energy=-3.072615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942585 -0.110115 -0.313546 2 6 0 -0.325041 0.366387 -0.006211 3 1 0 1.799224 0.279223 0.206337 4 1 0 1.143292 -0.526277 -1.281638 5 1 0 -0.435069 0.871853 0.939003 6 6 0 -1.459340 -0.116699 -0.597608 7 1 0 -1.427545 -0.555674 -1.575282 8 1 0 -2.427225 0.210510 -0.265555 9 6 0 0.849667 -2.021596 0.812892 10 6 0 -0.290327 -2.601467 0.267214 11 1 0 1.822263 -2.407901 0.566956 12 1 0 0.800150 -1.513712 1.756430 13 1 0 -0.154596 -3.245803 -0.584493 14 6 0 -1.549227 -2.121752 0.513902 15 1 0 -1.772697 -1.591458 1.417679 16 1 0 -2.402278 -2.540641 0.012532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388663 0.000000 3 H 1.075032 2.136651 0.000000 4 H 1.072696 2.139991 1.814703 0.000000 5 H 2.105010 1.077512 2.424886 3.062227 0.000000 6 C 2.418673 1.367390 3.379545 2.722011 2.094646 7 H 2.721767 2.127837 3.779320 2.587720 3.056873 8 H 3.385369 2.123848 4.253266 3.784689 2.420128 9 C 2.220642 2.784480 2.561901 2.590221 3.168358 10 C 2.839752 2.980625 3.559257 2.959834 3.540650 11 H 2.613224 3.554731 2.711313 2.723749 3.998844 12 H 2.505029 2.812068 2.572071 3.212884 2.808001 13 H 3.333130 3.662154 4.107145 3.092951 4.399409 14 C 3.307639 2.821344 4.131755 3.608207 3.222379 15 H 3.544611 2.820696 4.210156 4.113868 2.843638 16 H 4.147517 3.572965 5.063775 4.278271 4.046403 6 7 8 9 10 6 C 0.000000 7 H 1.072173 0.000000 8 H 1.074302 1.817081 0.000000 9 C 3.309026 3.610816 4.108937 0.000000 10 C 2.878989 2.978813 3.571749 1.390540 0.000000 11 H 4.168301 4.310589 5.060365 1.075016 2.142510 12 H 3.549427 4.120772 4.180587 1.072689 2.142456 13 H 3.390253 3.136695 4.148815 2.111851 1.076567 14 C 2.294290 2.613828 2.611107 2.419528 1.369602 15 H 2.516840 3.185874 2.551229 2.725358 2.130988 16 H 2.671497 2.722380 2.765283 3.388972 2.128121 11 12 13 14 15 11 H 0.000000 12 H 1.805308 0.000000 13 H 2.436367 3.064572 0.000000 14 C 3.384027 2.726382 2.101180 0.000000 15 H 3.783391 2.596216 3.060033 1.071431 0.000000 16 H 4.262834 3.788312 2.430178 1.074494 1.808801 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 1.087563 1.211775 0.266626 2 6 0 1.437556 0.002342 -0.319172 3 1 0 1.316581 2.133951 -0.236202 4 1 0 0.977278 1.284582 1.331151 5 1 0 1.640979 0.019001 -1.377177 6 6 0 1.136755 -1.206302 0.245145 7 1 0 1.005512 -1.302850 1.304867 8 1 0 1.340320 -2.118983 -0.283722 9 6 0 -1.071802 1.207274 -0.251423 10 6 0 -1.478619 -0.003938 0.297273 11 1 0 -1.357140 2.133493 0.213721 12 1 0 -0.864865 1.283848 -1.301174 13 1 0 -1.841976 0.012685 1.310531 14 6 0 -1.107596 -1.211903 -0.230906 15 1 0 -0.869576 -1.312186 -1.270739 16 1 0 -1.370262 -2.129030 0.263484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442389 3.5548878 2.2823555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4624915812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611351478 A.U. after 12 cycles Convg = 0.7951D-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 0.002214800 -0.019592401 0.013137093 2 6 -0.001204393 -0.005803778 0.005648187 3 1 -0.000450839 0.001683541 -0.002270241 4 1 -0.000486214 -0.000154996 -0.000568026 5 1 -0.000024738 0.004713724 -0.003002047 6 6 -0.002414254 -0.005534282 0.003826739 7 1 0.000604223 -0.000948275 0.000056835 8 1 0.000541622 0.001262796 -0.001669023 9 6 0.004396605 0.019419826 -0.009961323 10 6 -0.000111703 0.006674069 -0.006997444 11 1 -0.001043341 -0.001188488 0.000192531 12 1 -0.001467851 -0.001868008 0.001303350 13 1 -0.000483101 -0.001641630 0.001416406 14 6 -0.001904843 0.004314332 -0.002570033 15 1 0.001204662 -0.000880504 0.001322023 16 1 0.000629364 -0.000455925 0.000134973 ------------------------------------------------------------------- Cartesian Forces: Max 0.019592401 RMS 0.005328583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004744487 RMS 0.000839054 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.55D-03 DEPred=-3.07D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.77D-01 DXNew= 1.4270D+00 2.0295D+00 Trust test= 1.16D+00 RLast= 6.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.01831 0.01845 0.02556 0.02599 Eigenvalues --- 0.03398 0.03809 0.03852 0.03999 0.04190 Eigenvalues --- 0.04495 0.04725 0.04910 0.05314 0.05362 Eigenvalues --- 0.05900 0.05993 0.06263 0.06453 0.06609 Eigenvalues --- 0.07202 0.07482 0.09369 0.09669 0.09757 Eigenvalues --- 0.10953 0.25781 0.26290 0.26542 0.26831 Eigenvalues --- 0.27851 0.28464 0.29367 0.29586 0.32076 Eigenvalues --- 0.32630 0.33205 0.36262 0.36535 0.37894 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.60847974D-04 EMin= 1.21829646D-02 Quartic linear search produced a step of 0.07491. Iteration 1 RMS(Cart)= 0.00469524 RMS(Int)= 0.00007745 Iteration 2 RMS(Cart)= 0.00002951 RMS(Int)= 0.00006988 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006988 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000967 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001107 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00001255 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62419 0.00221 0.00167 0.00335 0.00502 2.62921 R2 2.03152 0.00022 0.00051 -0.00115 -0.00061 2.03091 R3 2.02710 0.00136 -0.00002 0.00110 0.00108 2.02818 R4 4.19641 -0.00474 0.00000 0.00000 0.00000 4.19641 R5 5.36635 -0.00234 0.00630 -0.01053 -0.00424 5.36211 R6 4.93828 -0.00266 0.00606 0.00711 0.01317 4.95145 R7 4.73382 -0.00165 0.00549 0.01798 0.02344 4.75726 R8 2.03620 -0.00042 0.00000 -0.00114 -0.00114 2.03506 R9 2.58399 0.00113 0.00154 0.00183 0.00341 2.58740 R10 5.26190 -0.00193 0.00916 -0.00002 0.00915 5.27106 R11 5.63256 -0.00160 0.01538 -0.01365 0.00179 5.63435 R12 5.31404 -0.00032 0.01407 0.01286 0.02709 5.34113 R13 5.33157 -0.00074 0.00883 -0.00133 0.00750 5.33906 R14 5.33034 -0.00031 0.01151 0.00228 0.01394 5.34428 R15 4.84129 -0.00227 0.00812 0.01458 0.02269 4.86398 R16 4.89481 -0.00220 0.00099 0.00303 0.00406 4.89886 R17 5.59328 -0.00128 0.00753 -0.01481 -0.00721 5.58607 R18 2.02611 0.00075 0.00001 0.00058 0.00059 2.02670 R19 2.03014 -0.00037 0.00044 -0.00067 -0.00022 2.02991 R20 5.44050 -0.00136 0.00625 -0.01372 -0.00747 5.43303 R21 4.33558 -0.00135 -0.00001 0.00000 0.00000 4.33558 R22 4.75614 0.00007 0.00388 0.01210 0.01598 4.77212 R23 5.04840 -0.00063 0.00340 0.00270 0.00609 5.05449 R24 5.62914 -0.00139 0.00570 -0.02695 -0.02119 5.60796 R25 4.93942 -0.00065 -0.00030 -0.00395 -0.00421 4.93520 R26 4.93428 -0.00018 0.00530 0.01072 0.01602 4.95029 R27 2.62774 0.00229 0.00136 0.00363 0.00494 2.63268 R28 2.03149 0.00068 0.00039 -0.00094 -0.00052 2.03096 R29 2.02709 0.00069 -0.00011 0.00186 0.00177 2.02886 R30 2.03442 -0.00020 0.00004 -0.00053 -0.00049 2.03392 R31 2.58817 0.00088 0.00142 0.00119 0.00259 2.59076 R32 2.02471 0.00044 -0.00014 0.00208 0.00193 2.02664 R33 2.03050 -0.00004 0.00032 -0.00070 -0.00037 2.03013 A1 2.08989 -0.00016 -0.00208 0.00161 -0.00084 2.08906 A2 2.09862 -0.00091 -0.00121 -0.00628 -0.00769 2.09093 A3 2.13463 0.00074 0.00323 -0.00218 0.00103 2.13567 A4 2.01291 0.00010 0.00005 0.00096 0.00077 2.01368 A5 2.17098 0.00179 0.00378 0.01128 0.01510 2.18608 A6 1.45782 0.00093 0.00489 0.00860 0.01356 1.47138 A7 1.41884 0.00110 0.00440 0.01163 0.01618 1.43502 A8 1.47060 0.00068 0.00084 0.00306 0.00395 1.47455 A9 2.14006 0.00119 0.00002 0.00063 0.00061 2.14067 A10 0.80353 0.00086 -0.00112 0.00044 -0.00071 0.80281 A11 0.81585 0.00068 -0.00127 0.00001 -0.00135 0.81450 A12 0.71976 0.00073 -0.00083 -0.00047 -0.00136 0.71840 A13 2.03568 0.00002 -0.00009 0.00320 0.00307 2.03876 A14 2.14157 0.00011 -0.00167 0.00098 -0.00092 2.14065 A15 1.70547 -0.00018 -0.00388 0.00170 -0.00219 1.70329 A16 1.91989 -0.00046 -0.00526 -0.00129 -0.00657 1.91332 A17 2.04927 0.00009 0.00008 0.00145 0.00152 2.05079 A18 1.75925 0.00107 0.00205 0.01400 0.01599 1.77524 A19 1.96905 0.00136 0.00126 0.01740 0.01861 1.98766 A20 1.37417 0.00083 0.00287 0.01388 0.01678 1.39096 A21 1.78000 0.00103 0.00191 0.01233 0.01419 1.79419 A22 1.40035 0.00085 0.00253 0.01123 0.01380 1.41415 A23 1.74590 0.00054 -0.00407 0.00098 -0.00309 1.74280 A24 1.94638 0.00028 -0.00551 -0.00195 -0.00747 1.93891 A25 0.89246 0.00084 -0.00147 0.00102 -0.00047 0.89199 A26 1.01545 0.00058 -0.00234 -0.00179 -0.00415 1.01130 A27 0.75557 0.00044 -0.00244 0.00026 -0.00220 0.75338 A28 0.75034 0.00023 -0.00216 0.00065 -0.00150 0.74884 A29 1.01036 0.00049 -0.00256 -0.00249 -0.00508 1.00527 A30 0.95804 0.00011 -0.00301 -0.00594 -0.00896 0.94909 A31 2.11113 -0.00034 -0.00090 -0.00483 -0.00582 2.10531 A32 2.10143 -0.00003 -0.00115 0.00172 0.00034 2.10176 A33 2.11130 -0.00009 0.00345 -0.00160 0.00185 2.11315 A34 2.01891 0.00014 0.00014 0.00228 0.00236 2.02127 A35 2.08740 0.00031 -0.00043 -0.00181 -0.00230 2.08511 A36 1.41744 0.00018 0.00026 0.00045 0.00074 1.41817 A37 2.13631 0.00104 0.00228 0.00884 0.01111 2.14742 A38 1.38860 0.00084 0.00317 0.00998 0.01321 1.40181 A39 1.45832 0.00065 0.00274 0.00442 0.00719 1.46552 A40 0.80141 0.00024 -0.00105 0.00053 -0.00057 0.80084 A41 0.78360 0.00030 -0.00068 0.00104 0.00034 0.78394 A42 0.70982 0.00027 -0.00046 0.00052 0.00004 0.70986 A43 0.81827 0.00079 -0.00164 -0.00013 -0.00181 0.81645 A44 0.81600 0.00080 -0.00097 -0.00090 -0.00193 0.81407 A45 2.24281 0.00142 0.00248 0.00524 0.00772 2.25053 A46 0.71981 0.00066 -0.00057 -0.00111 -0.00175 0.71807 A47 2.19625 0.00039 0.00183 -0.00831 -0.00651 2.18974 A48 1.50398 0.00067 0.00400 0.00514 0.00919 1.51317 A49 1.36959 0.00134 0.00322 0.01269 0.01602 1.38561 A50 1.49061 0.00056 0.00319 0.00535 0.00859 1.49920 A51 2.02993 0.00182 0.00297 0.01007 0.01304 2.04297 A52 2.09681 -0.00044 -0.00170 -0.00290 -0.00476 2.09205 A53 2.09991 -0.00106 -0.00190 -0.00494 -0.00713 2.09279 A54 1.99669 0.00053 0.00015 0.00487 0.00467 2.00136 A55 0.87327 0.00094 -0.00094 0.00328 0.00230 0.87557 A56 0.97246 0.00090 -0.00113 0.00279 0.00162 0.97408 A57 1.88446 0.00041 0.00095 0.00605 0.00699 1.89145 A58 1.69977 0.00081 -0.00276 0.00605 0.00324 1.70301 A59 0.73702 0.00060 -0.00160 0.00134 -0.00029 0.73673 A60 0.73022 0.00044 -0.00137 0.00213 0.00074 0.73096 A61 2.12332 0.00059 -0.00003 0.00630 0.00624 2.12957 A62 0.96960 0.00077 -0.00133 0.00178 0.00040 0.97000 A63 0.90170 0.00055 -0.00126 0.00020 -0.00110 0.90060 A64 1.51533 0.00008 0.00147 0.00502 0.00649 1.52183 A65 1.86909 0.00077 -0.00341 0.00649 0.00304 1.87213 A66 1.66178 0.00005 -0.00251 0.00604 0.00349 1.66527 A67 1.90721 0.00034 0.00077 0.00397 0.00472 1.91192 A68 1.84347 0.00003 -0.00312 0.00660 0.00345 1.84692 A69 1.54063 0.00011 0.00116 0.00228 0.00344 1.54407 A70 2.04506 0.00008 -0.00003 0.00399 0.00392 2.04898 A71 2.13745 0.00008 -0.00122 0.00004 -0.00136 2.13609 A72 2.05784 -0.00003 0.00008 0.00160 0.00166 2.05950 A73 0.80107 0.00039 -0.00076 -0.00030 -0.00111 0.79996 A74 0.79980 0.00023 -0.00115 0.00008 -0.00109 0.79871 A75 2.21713 0.00068 0.00106 0.00245 0.00348 2.22061 A76 0.71038 0.00016 -0.00025 0.00001 -0.00028 0.71011 A77 1.96858 0.00090 0.00226 0.00776 0.00998 1.97856 A78 1.46820 0.00029 0.00197 0.00379 0.00578 1.47398 A79 2.17507 -0.00043 0.00216 -0.00814 -0.00601 2.16906 A80 1.30735 0.00086 0.00253 0.01019 0.01276 1.32011 A81 1.51273 0.00039 0.00189 0.00066 0.00257 1.51530 A82 2.11414 -0.00068 -0.00155 -0.00422 -0.00594 2.10821 A83 2.10499 -0.00013 -0.00078 -0.00094 -0.00181 2.10318 A84 2.00530 0.00061 0.00023 0.00518 0.00530 2.01060 D1 -0.32634 -0.00066 -0.00610 0.00701 0.00101 -0.32533 D2 -3.10301 -0.00133 -0.00018 -0.01076 -0.01094 -3.11394 D3 -2.20437 -0.00175 -0.00605 -0.00921 -0.01514 -2.21951 D4 -1.87776 -0.00143 -0.00647 -0.00666 -0.01301 -1.89077 D5 -3.02499 0.00181 0.00397 0.01626 0.02016 -3.00483 D6 0.48153 0.00114 0.00989 -0.00151 0.00821 0.48974 D7 1.38017 0.00072 0.00402 0.00005 0.00401 1.38418 D8 1.70678 0.00104 0.00360 0.00259 0.00614 1.71292 D9 1.45363 0.00103 0.00132 0.01857 0.01993 1.47357 D10 -1.32303 0.00036 0.00724 0.00080 0.00798 -1.31505 D11 -0.42439 -0.00007 0.00137 0.00236 0.00378 -0.42061 D12 -0.09778 0.00026 0.00096 0.00490 0.00591 -0.09187 D13 2.53331 -0.00016 -0.00074 0.00255 0.00185 2.53516 D14 2.97776 -0.00016 -0.00084 0.00390 0.00310 2.98086 D15 -1.99714 0.00012 -0.00064 0.00355 0.00295 -1.99419 D16 2.14693 -0.00037 0.00021 -0.00324 -0.00300 2.14393 D17 3.08847 -0.00003 0.00048 -0.00200 -0.00152 3.08694 D18 -2.75027 -0.00002 0.00038 -0.00065 -0.00027 -2.75053 D19 -1.44198 0.00026 0.00058 -0.00100 -0.00042 -1.44240 D20 2.70209 -0.00024 0.00143 -0.00779 -0.00638 2.69572 D21 2.07275 -0.00030 0.00044 -0.00107 -0.00062 2.07213 D22 2.51720 -0.00029 0.00034 0.00028 0.00064 2.51784 D23 -2.45770 -0.00002 0.00054 -0.00007 0.00048 -2.45722 D24 1.68637 -0.00051 0.00140 -0.00687 -0.00547 1.68090 D25 -0.45776 -0.00056 -0.00879 0.00690 -0.00176 -0.45952 D26 3.03841 0.00019 -0.00130 0.00918 0.00793 3.04634 D27 1.26588 -0.00060 -0.00663 0.00301 -0.00355 1.26234 D28 3.05142 -0.00122 -0.00280 -0.01134 -0.01409 3.03733 D29 0.26440 -0.00047 0.00469 -0.00906 -0.00440 0.26001 D30 -1.50812 -0.00126 -0.00064 -0.01522 -0.01587 -1.52400 D31 -1.34991 0.00040 -0.00281 0.00628 0.00348 -1.34642 D32 2.14626 0.00115 0.00467 0.00856 0.01318 2.15944 D33 0.37374 0.00035 -0.00066 0.00240 0.00170 0.37543 D34 -1.69303 -0.00006 -0.00208 0.00471 0.00262 -1.69041 D35 1.80314 0.00069 0.00540 0.00699 0.01232 1.81546 D36 0.03061 -0.00011 0.00007 0.00083 0.00084 0.03145 D37 -1.50420 0.00043 0.00124 0.00314 0.00436 -1.49983 D38 -2.51231 0.00027 0.00073 0.00423 0.00498 -2.50733 D39 -2.03624 0.00015 0.00056 0.00259 0.00312 -2.03312 D40 2.67331 -0.00018 0.00178 -0.00319 -0.00138 2.67193 D41 1.66520 -0.00034 0.00128 -0.00210 -0.00077 1.66443 D42 2.14127 -0.00045 0.00111 -0.00374 -0.00263 2.13864 D43 3.09008 -0.00014 0.00052 -0.00179 -0.00127 3.08881 D44 2.08196 -0.00029 0.00001 -0.00070 -0.00065 2.08131 D45 2.55804 -0.00041 -0.00016 -0.00234 -0.00251 2.55552 D46 -2.74762 -0.00010 0.00047 -0.00005 0.00043 -2.74719 D47 2.52745 -0.00025 -0.00003 0.00105 0.00105 2.52850 D48 3.00352 -0.00037 -0.00021 -0.00059 -0.00082 3.00271 D49 -2.42413 -0.00003 0.00032 -0.00248 -0.00217 -2.42630 D50 2.44188 -0.00001 -0.00023 0.00046 0.00021 2.44209 D51 -3.10626 -0.00016 -0.00008 -0.00374 -0.00383 -3.11009 D52 -1.71007 -0.00010 -0.00004 -0.00578 -0.00581 -1.71588 D53 -3.12724 -0.00009 -0.00059 -0.00283 -0.00343 -3.13067 D54 -2.39220 -0.00024 -0.00044 -0.00703 -0.00747 -2.39967 D55 3.09379 0.00035 0.00077 0.00555 0.00632 3.10012 D56 1.67662 0.00037 0.00021 0.00849 0.00870 1.68532 D57 2.41166 0.00022 0.00036 0.00429 0.00466 2.41632 D58 0.96063 -0.00134 -0.00261 -0.00636 -0.00890 0.95173 D59 -1.68295 -0.00017 -0.00109 0.00313 0.00199 -1.68096 D60 -2.69474 -0.00009 -0.00173 0.00299 0.00122 -2.69352 D61 -2.11093 -0.00019 -0.00208 -0.00178 -0.00389 -2.11482 D62 2.51589 -0.00042 -0.00031 -0.00420 -0.00451 2.51137 D63 1.50410 -0.00033 -0.00095 -0.00433 -0.00529 1.49881 D64 2.08791 -0.00044 -0.00131 -0.00911 -0.01040 2.07751 D65 -2.12157 0.00028 0.00062 0.00429 0.00488 -2.11669 D66 -3.13336 0.00036 -0.00002 0.00416 0.00411 -3.12925 D67 -2.54955 0.00026 -0.00038 -0.00061 -0.00101 -2.55055 D68 -2.57446 0.00009 0.00072 0.00292 0.00363 -2.57083 D69 2.69694 0.00018 0.00007 0.00279 0.00286 2.69980 D70 -3.00243 0.00007 -0.00028 -0.00199 -0.00226 -3.00469 D71 2.02283 0.00046 0.00083 0.00378 0.00460 2.02743 D72 -2.53415 0.00016 0.00023 -0.00270 -0.00253 -2.53667 D73 -2.98427 -0.00007 0.00038 -0.00384 -0.00353 -2.98781 D74 -2.12378 -0.00013 -0.00115 0.00012 -0.00108 -2.12486 D75 2.04443 -0.00035 -0.00019 -0.00835 -0.00860 2.03584 D76 -2.11494 0.00043 0.00031 0.00541 0.00572 -2.10922 D77 -2.56507 0.00020 0.00046 0.00427 0.00471 -2.56035 D78 -1.70457 0.00014 -0.00106 0.00824 0.00717 -1.69740 D79 2.46364 -0.00008 -0.00011 -0.00024 -0.00035 2.46330 D80 -3.13424 0.00031 0.00005 0.00547 0.00551 -3.12873 D81 2.69882 0.00008 0.00019 0.00433 0.00450 2.70332 D82 -2.72387 0.00002 -0.00133 0.00830 0.00696 -2.71691 D83 1.44434 -0.00019 -0.00037 -0.00018 -0.00056 1.44379 D84 1.96739 0.00052 0.00242 0.00690 0.00927 1.97666 D85 0.98717 -0.00040 -0.00090 -0.00505 -0.00593 0.98125 D86 -0.38273 -0.00033 0.00155 -0.00487 -0.00332 -0.38605 D87 -0.05848 -0.00004 0.00125 -0.00283 -0.00156 -0.06004 D88 1.62088 0.00012 0.00089 0.00480 0.00572 1.62660 D89 -1.20365 -0.00034 0.00559 -0.01578 -0.01019 -1.21384 D90 -2.28353 -0.00126 -0.00435 -0.00267 -0.00697 -2.29049 D91 -1.95927 -0.00097 -0.00464 -0.00063 -0.00521 -1.96448 D92 -0.27991 -0.00081 -0.00501 0.00700 0.00207 -0.27784 D93 -3.10444 -0.00127 -0.00030 -0.01357 -0.01384 -3.11829 D94 1.32520 0.00097 0.00583 0.00333 0.00904 1.33424 D95 1.64946 0.00126 0.00554 0.00537 0.01079 1.66025 D96 -2.95437 0.00142 0.00517 0.01300 0.01808 -2.93630 D97 0.50429 0.00096 0.00988 -0.00758 0.00216 0.50645 D98 0.33108 0.00060 -0.00072 0.00917 0.00843 0.33951 D99 -1.28704 0.00018 -0.00447 0.00342 -0.00097 -1.28802 D100 2.23448 0.00068 0.00317 0.00224 0.00541 2.23988 D101 -0.00583 0.00011 -0.00022 0.00760 0.00733 0.00150 D102 -1.62396 -0.00031 -0.00397 0.00185 -0.00206 -1.62603 D103 1.89756 0.00019 0.00366 0.00067 0.00431 1.90187 D104 1.14834 0.00008 -0.00484 0.01854 0.01368 1.16202 D105 -0.46979 -0.00034 -0.00860 0.01278 0.00428 -0.46551 D106 3.05173 0.00016 -0.00096 0.01161 0.01066 3.06239 D107 -1.67399 -0.00040 -0.00009 -0.00259 -0.00271 -1.67671 D108 2.99106 -0.00082 -0.00384 -0.00834 -0.01211 2.97895 D109 0.22940 -0.00032 0.00379 -0.00952 -0.00573 0.22367 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.034400 0.001800 NO RMS Displacement 0.004699 0.001200 NO Predicted change in Energy=-2.980327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944448 -0.109575 -0.310195 2 6 0 -0.325677 0.369646 -0.005405 3 1 0 1.801076 0.289833 0.201335 4 1 0 1.139889 -0.522559 -1.281354 5 1 0 -0.436764 0.890056 0.930845 6 6 0 -1.460543 -0.117637 -0.596445 7 1 0 -1.421497 -0.559232 -1.573014 8 1 0 -2.428811 0.216036 -0.272420 9 6 0 0.851525 -2.023040 0.812870 10 6 0 -0.290137 -2.599807 0.260763 11 1 0 1.821387 -2.416776 0.569139 12 1 0 0.794840 -1.528284 1.764017 13 1 0 -0.156672 -3.247268 -0.588598 14 6 0 -1.550111 -2.122845 0.514812 15 1 0 -1.765636 -1.599279 1.425627 16 1 0 -2.403480 -2.544392 0.016635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391318 0.000000 3 H 1.074711 2.138268 0.000000 4 H 1.073267 2.138214 1.815356 0.000000 5 H 2.108836 1.076908 2.429070 3.061885 0.000000 6 C 2.421979 1.369195 3.382402 2.719432 2.096708 7 H 2.719301 2.126273 3.775474 2.578199 3.056051 8 H 3.389148 2.125575 4.256975 3.781414 2.422891 9 C 2.220643 2.789323 2.573908 2.592368 3.187434 10 C 2.837507 2.981570 3.567454 2.956021 3.556635 11 H 2.620195 3.564285 2.731561 2.734377 4.020599 12 H 2.517434 2.826403 2.600007 3.225652 2.838908 13 H 3.336928 3.667526 4.119206 3.095968 4.416403 14 C 3.310092 2.825310 4.141224 3.608770 3.238857 15 H 3.546385 2.828074 4.217709 4.114504 2.864873 16 H 4.152562 3.579018 5.073976 4.281126 4.061919 6 7 8 9 10 6 C 0.000000 7 H 1.072483 0.000000 8 H 1.074185 1.818590 0.000000 9 C 3.310949 3.605802 4.117271 0.000000 10 C 2.875034 2.967602 3.575917 1.393153 0.000000 11 H 4.173210 4.307619 5.069921 1.074739 2.141758 12 H 3.556468 4.121528 4.193049 1.073628 2.141287 13 H 3.390388 3.129600 4.154162 2.116437 1.076305 14 C 2.294291 2.611598 2.619583 2.422118 1.370973 15 H 2.525296 3.192488 2.572651 2.721135 2.129568 16 H 2.674721 2.726194 2.775636 3.391291 2.128118 11 12 13 14 15 11 H 0.000000 12 H 1.808577 0.000000 13 H 2.437783 3.065139 0.000000 14 C 3.384722 2.722648 2.103215 0.000000 15 H 3.777380 2.583715 3.059695 1.072454 0.000000 16 H 4.262751 3.783527 2.430738 1.074301 1.812552 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 1.087814 1.212732 0.265177 2 6 0 1.440651 0.000280 -0.318975 3 1 0 1.330567 2.133950 -0.232247 4 1 0 0.980018 1.280008 1.330896 5 1 0 1.662441 0.015077 -1.372693 6 6 0 1.133679 -1.208734 0.245603 7 1 0 0.998144 -1.298005 1.305736 8 1 0 1.345535 -2.122759 -0.277416 9 6 0 -1.071751 1.210109 -0.252054 10 6 0 -1.475764 -0.003095 0.300924 11 1 0 -1.364535 2.133947 0.212558 12 1 0 -0.878167 1.280080 -1.305765 13 1 0 -1.844196 0.011749 1.312097 14 6 0 -1.110092 -1.211632 -0.233200 15 1 0 -0.879148 -1.303469 -1.276458 16 1 0 -1.377881 -2.128536 0.258428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5369880 3.5488221 2.2789848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2625538754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611853417 A.U. after 11 cycles Convg = 0.2391D-08 -V/T = 2.0024 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 -0.000271073 -0.019005660 0.012608707 2 6 -0.001465364 -0.006282665 0.004425686 3 1 -0.000271867 0.001249243 -0.001823861 4 1 -0.000079603 -0.000553289 0.000083642 5 1 0.000029492 0.004156733 -0.002374750 6 6 0.000217174 -0.004345207 0.003914722 7 1 0.000070020 -0.001164018 0.000398694 8 1 0.000466205 0.000934614 -0.001485531 9 6 0.001832676 0.018583426 -0.010676956 10 6 -0.000632606 0.006822995 -0.004827512 11 1 -0.000595544 -0.000594684 0.000244892 12 1 -0.000776127 -0.001427715 0.000298581 13 1 -0.000243232 -0.001089365 0.000941644 14 6 0.000648392 0.003592370 -0.002139012 15 1 0.000740560 -0.000790863 0.000226064 16 1 0.000330899 -0.000085916 0.000184990 ------------------------------------------------------------------- Cartesian Forces: Max 0.019005660 RMS 0.005013749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004569792 RMS 0.000756216 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -5.02D-04 DEPred=-2.98D-04 R= 1.68D+00 SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4000D+00 3.4170D-01 Trust test= 1.68D+00 RLast= 1.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01033 0.01487 0.01835 0.01944 0.02552 Eigenvalues --- 0.02855 0.03389 0.03848 0.03988 0.04067 Eigenvalues --- 0.04252 0.04689 0.04874 0.05025 0.05336 Eigenvalues --- 0.05389 0.05920 0.06002 0.06320 0.06451 Eigenvalues --- 0.07116 0.07660 0.09369 0.09639 0.09700 Eigenvalues --- 0.11032 0.25685 0.26256 0.26422 0.26706 Eigenvalues --- 0.27798 0.28384 0.29482 0.30021 0.32094 Eigenvalues --- 0.32640 0.33283 0.36530 0.36615 0.41399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.71639506D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.26318 -2.26318 Iteration 1 RMS(Cart)= 0.01309162 RMS(Int)= 0.00034934 Iteration 2 RMS(Cart)= 0.00024267 RMS(Int)= 0.00020806 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020806 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001263 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00001431 Iteration 5 RMS(Cart)= 0.00000102 RMS(Int)= 0.00001583 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62921 0.00114 0.01136 -0.00452 0.00695 2.63616 R2 2.03091 0.00038 -0.00137 -0.00062 -0.00170 2.02920 R3 2.02818 0.00118 0.00244 -0.00094 0.00145 2.02963 R4 4.19641 -0.00457 0.00000 0.00000 0.00008 4.19648 R5 5.36211 -0.00266 -0.00960 -0.02040 -0.03004 5.33207 R6 4.95145 -0.00263 0.02982 0.00058 0.03018 4.98163 R7 4.75726 -0.00201 0.05306 0.00453 0.05749 4.81475 R8 2.03506 -0.00006 -0.00259 0.00160 -0.00099 2.03407 R9 2.58740 -0.00021 0.00772 -0.00764 0.00035 2.58775 R10 5.27106 -0.00227 0.02071 -0.01083 0.00985 5.28091 R11 5.63435 -0.00161 0.00405 -0.02988 -0.02600 5.60835 R12 5.34113 -0.00065 0.06131 -0.00701 0.05416 5.39528 R13 5.33906 -0.00113 0.01696 -0.01424 0.00247 5.34153 R14 5.34428 -0.00061 0.03155 -0.01553 0.01599 5.36028 R15 4.86398 -0.00226 0.05135 0.01033 0.06126 4.92524 R16 4.89886 -0.00243 0.00918 -0.00961 -0.00021 4.89866 R17 5.58607 -0.00146 -0.01631 -0.03115 -0.04762 5.53845 R18 2.02670 0.00059 0.00132 -0.00084 0.00052 2.02722 R19 2.02991 -0.00040 -0.00050 -0.00112 -0.00145 2.02846 R20 5.43303 -0.00164 -0.01691 -0.02441 -0.04145 5.39158 R21 4.33558 -0.00103 0.00000 0.00000 0.00005 4.33563 R22 4.77212 -0.00015 0.03616 0.00261 0.03883 4.81095 R23 5.05449 -0.00046 0.01379 -0.00195 0.01166 5.06615 R24 5.60796 -0.00148 -0.04795 -0.04217 -0.09028 5.51767 R25 4.93520 -0.00066 -0.00954 -0.01286 -0.02217 4.91304 R26 4.95029 -0.00007 0.03625 0.00833 0.04443 4.99472 R27 2.63268 0.00111 0.01117 -0.00555 0.00578 2.63846 R28 2.03096 0.00081 -0.00118 -0.00015 -0.00110 2.02986 R29 2.02886 0.00043 0.00402 -0.00213 0.00222 2.03108 R30 2.03392 -0.00012 -0.00112 -0.00005 -0.00117 2.03276 R31 2.59076 -0.00032 0.00586 -0.00781 -0.00172 2.58904 R32 2.02664 0.00001 0.00437 -0.00287 0.00172 2.02836 R33 2.03013 -0.00006 -0.00083 -0.00036 -0.00100 2.02914 A1 2.08906 -0.00027 -0.00189 0.00254 -0.00016 2.08890 A2 2.09093 -0.00040 -0.01740 0.00199 -0.01556 2.07537 A3 2.13567 0.00084 0.00234 -0.00396 -0.00171 2.13395 A4 2.01368 -0.00026 0.00174 -0.00314 -0.00175 2.01192 A5 2.18608 0.00145 0.03417 0.00806 0.04228 2.22836 A6 1.47138 0.00077 0.03068 0.00349 0.03438 1.50576 A7 1.43502 0.00086 0.03663 0.00805 0.04490 1.47992 A8 1.47455 0.00039 0.00893 -0.00370 0.00530 1.47984 A9 2.14067 0.00093 0.00138 -0.00616 -0.00507 2.13560 A10 0.80281 0.00069 -0.00162 0.00202 0.00040 0.80322 A11 0.81450 0.00057 -0.00305 0.00059 -0.00265 0.81185 A12 0.71840 0.00061 -0.00308 -0.00131 -0.00447 0.71393 A13 2.03876 0.00009 0.00696 0.00407 0.01026 2.04902 A14 2.14065 -0.00013 -0.00208 -0.00083 -0.00296 2.13769 A15 1.70329 -0.00046 -0.00495 0.00346 -0.00155 1.70173 A16 1.91332 -0.00061 -0.01486 0.00329 -0.01174 1.90158 A17 2.05079 0.00017 0.00344 0.00489 0.00775 2.05854 A18 1.77524 0.00093 0.03619 0.01490 0.05073 1.82596 A19 1.98766 0.00112 0.04212 0.01866 0.06050 2.04817 A20 1.39096 0.00074 0.03799 0.01456 0.05282 1.44378 A21 1.79419 0.00088 0.03210 0.01341 0.04520 1.83938 A22 1.41415 0.00078 0.03124 0.01252 0.04416 1.45832 A23 1.74280 0.00030 -0.00700 0.00260 -0.00442 1.73838 A24 1.93891 0.00020 -0.01690 0.00302 -0.01403 1.92488 A25 0.89199 0.00042 -0.00107 0.00003 -0.00117 0.89082 A26 1.01130 0.00031 -0.00939 -0.00021 -0.00976 1.00153 A27 0.75338 0.00031 -0.00498 0.00163 -0.00346 0.74991 A28 0.74884 0.00009 -0.00340 0.00212 -0.00123 0.74761 A29 1.00527 0.00023 -0.01150 -0.00126 -0.01302 0.99226 A30 0.94909 0.00003 -0.02027 -0.00202 -0.02243 0.92665 A31 2.10531 0.00021 -0.01317 0.00352 -0.00965 2.09567 A32 2.10176 -0.00016 0.00076 0.00158 0.00179 2.10355 A33 2.11315 -0.00004 0.00419 -0.00429 -0.00031 2.11284 A34 2.02127 -0.00024 0.00534 -0.00275 0.00285 2.02412 A35 2.08511 0.00002 -0.00520 -0.00751 -0.01316 2.07195 A36 1.41817 -0.00006 0.00167 -0.00459 -0.00280 1.41538 A37 2.14742 0.00073 0.02514 0.00718 0.03219 2.17961 A38 1.40181 0.00064 0.02990 0.00790 0.03787 1.43968 A39 1.46552 0.00055 0.01628 0.00126 0.01779 1.48331 A40 0.80084 0.00010 -0.00129 0.00119 -0.00017 0.80066 A41 0.78394 0.00008 0.00077 0.00162 0.00242 0.78635 A42 0.70986 0.00008 0.00008 -0.00108 -0.00099 0.70886 A43 0.81645 0.00061 -0.00411 0.00007 -0.00416 0.81230 A44 0.81407 0.00073 -0.00437 0.00120 -0.00325 0.81082 A45 2.25053 0.00110 0.01746 0.00095 0.01831 2.26884 A46 0.71807 0.00059 -0.00395 -0.00105 -0.00511 0.71296 A47 2.18974 0.00056 -0.01474 -0.00964 -0.02453 2.16521 A48 1.51317 0.00052 0.02081 -0.00122 0.01970 1.53287 A49 1.38561 0.00097 0.03627 0.00541 0.04189 1.42750 A50 1.49920 0.00034 0.01944 0.00103 0.02039 1.51959 A51 2.04297 0.00154 0.02952 0.00420 0.03356 2.07653 A52 2.09205 -0.00041 -0.01076 0.00446 -0.00621 2.08584 A53 2.09279 -0.00058 -0.01613 0.00007 -0.01624 2.07655 A54 2.00136 0.00007 0.01057 -0.00223 0.00740 2.00876 A55 0.87557 0.00051 0.00520 0.00150 0.00683 0.88240 A56 0.97408 0.00062 0.00368 0.00352 0.00730 0.98138 A57 1.89145 0.00030 0.01583 0.00287 0.01843 1.90989 A58 1.70301 0.00053 0.00734 0.00684 0.01405 1.71706 A59 0.73673 0.00051 -0.00065 0.00371 0.00302 0.73976 A60 0.73096 0.00031 0.00168 0.00420 0.00589 0.73686 A61 2.12957 0.00039 0.01413 0.00439 0.01826 2.14782 A62 0.97000 0.00050 0.00091 0.00260 0.00353 0.97353 A63 0.90060 0.00043 -0.00249 0.00311 0.00064 0.90124 A64 1.52183 -0.00003 0.01469 0.00104 0.01552 1.53735 A65 1.87213 0.00064 0.00688 0.01032 0.01716 1.88929 A66 1.66527 -0.00027 0.00790 0.00720 0.01515 1.68042 A67 1.91192 0.00025 0.01068 0.00188 0.01225 1.92417 A68 1.84692 -0.00016 0.00780 0.01007 0.01793 1.86485 A69 1.54407 0.00004 0.00779 -0.00048 0.00713 1.55120 A70 2.04898 0.00010 0.00887 0.00144 0.00983 2.05881 A71 2.13609 -0.00013 -0.00308 0.00079 -0.00315 2.13294 A72 2.05950 0.00008 0.00375 0.00351 0.00687 2.06637 A73 0.79996 0.00027 -0.00251 0.00149 -0.00099 0.79897 A74 0.79871 -0.00003 -0.00247 -0.00040 -0.00291 0.79580 A75 2.22061 0.00037 0.00787 -0.00057 0.00719 2.22781 A76 0.71011 0.00003 -0.00062 -0.00068 -0.00135 0.70876 A77 1.97856 0.00062 0.02258 0.00363 0.02584 2.00440 A78 1.47398 0.00012 0.01307 0.00047 0.01350 1.48747 A79 2.16906 -0.00036 -0.01359 -0.01040 -0.02431 2.14475 A80 1.32011 0.00054 0.02889 0.00523 0.03414 1.35425 A81 1.51530 0.00032 0.00582 -0.00378 0.00219 1.51749 A82 2.10821 -0.00013 -0.01343 0.00248 -0.01085 2.09736 A83 2.10318 -0.00017 -0.00409 0.00294 -0.00116 2.10203 A84 2.01060 0.00015 0.01198 -0.00214 0.00963 2.02022 D1 -0.32533 -0.00070 0.00229 0.01390 0.01626 -0.30907 D2 -3.11394 -0.00116 -0.02476 -0.01324 -0.03801 3.13124 D3 -2.21951 -0.00148 -0.03426 -0.00495 -0.03909 -2.25860 D4 -1.89077 -0.00134 -0.02944 -0.00391 -0.03344 -1.92421 D5 -3.00483 0.00163 0.04563 0.01132 0.05697 -2.94786 D6 0.48974 0.00117 0.01858 -0.01582 0.00271 0.49245 D7 1.38418 0.00085 0.00908 -0.00753 0.00162 1.38580 D8 1.71292 0.00099 0.01389 -0.00649 0.00727 1.72018 D9 1.47357 0.00078 0.04511 0.01785 0.06303 1.53660 D10 -1.31505 0.00031 0.01806 -0.00929 0.00877 -1.30628 D11 -0.42061 0.00000 0.00856 -0.00100 0.00768 -0.41293 D12 -0.09187 0.00014 0.01338 0.00004 0.01333 -0.07854 D13 2.53516 -0.00011 0.00418 0.00456 0.00899 2.54415 D14 2.98086 -0.00006 0.00703 0.00611 0.01329 2.99415 D15 -1.99419 0.00009 0.00667 0.00506 0.01204 -1.98215 D16 2.14393 -0.00037 -0.00680 -0.00323 -0.01007 2.13386 D17 3.08694 0.00007 -0.00345 -0.00239 -0.00587 3.08108 D18 -2.75053 0.00011 -0.00060 -0.00084 -0.00157 -2.75210 D19 -1.44240 0.00026 -0.00096 -0.00189 -0.00282 -1.44522 D20 2.69572 -0.00019 -0.01443 -0.01018 -0.02493 2.67079 D21 2.07213 -0.00018 -0.00139 0.00091 -0.00048 2.07165 D22 2.51784 -0.00013 0.00145 0.00246 0.00381 2.52165 D23 -2.45722 0.00001 0.00109 0.00141 0.00256 -2.45465 D24 1.68090 -0.00044 -0.01238 -0.00688 -0.01955 1.66135 D25 -0.45952 -0.00061 -0.00399 0.02039 0.01632 -0.44320 D26 3.04634 0.00004 0.01795 0.01343 0.03136 3.07770 D27 1.26234 -0.00057 -0.00803 0.01366 0.00563 1.26796 D28 3.03733 -0.00106 -0.03189 -0.00675 -0.03868 2.99865 D29 0.26001 -0.00041 -0.00995 -0.01371 -0.02365 0.23636 D30 -1.52400 -0.00103 -0.03593 -0.01348 -0.04938 -1.57338 D31 -1.34642 0.00029 0.00788 0.01424 0.02197 -1.32446 D32 2.15944 0.00094 0.02983 0.00728 0.03700 2.19644 D33 0.37543 0.00032 0.00385 0.00751 0.01127 0.38671 D34 -1.69041 -0.00002 0.00593 0.01396 0.01990 -1.67050 D35 1.81546 0.00063 0.02787 0.00700 0.03494 1.85039 D36 0.03145 0.00002 0.00189 0.00723 0.00921 0.04066 D37 -1.49983 0.00044 0.00988 0.00382 0.01389 -1.48595 D38 -2.50733 0.00027 0.01128 0.00602 0.01755 -2.48978 D39 -2.03312 0.00023 0.00705 0.01088 0.01789 -2.01524 D40 2.67193 -0.00016 -0.00313 -0.00720 -0.01038 2.66155 D41 1.66443 -0.00033 -0.00173 -0.00500 -0.00671 1.65772 D42 2.13864 -0.00036 -0.00596 -0.00014 -0.00638 2.13226 D43 3.08881 -0.00001 -0.00287 -0.00174 -0.00461 3.08420 D44 2.08131 -0.00018 -0.00146 0.00046 -0.00094 2.08037 D45 2.55552 -0.00021 -0.00569 0.00532 -0.00061 2.55491 D46 -2.74719 0.00000 0.00098 -0.00093 0.00001 -2.74718 D47 2.52850 -0.00017 0.00238 0.00127 0.00368 2.53218 D48 3.00271 -0.00020 -0.00185 0.00613 0.00401 3.00672 D49 -2.42630 -0.00001 -0.00491 -0.00056 -0.00555 -2.43185 D50 2.44209 0.00001 0.00047 0.00143 0.00170 2.44379 D51 -3.11009 -0.00013 -0.00866 -0.00109 -0.00989 -3.11999 D52 -1.71588 -0.00003 -0.01314 -0.00244 -0.01560 -1.73148 D53 -3.13067 -0.00001 -0.00776 -0.00045 -0.00836 -3.13903 D54 -2.39967 -0.00015 -0.01690 -0.00297 -0.01995 -2.41962 D55 3.10012 0.00030 0.01431 0.00472 0.01915 3.11927 D56 1.68532 0.00032 0.01969 0.00671 0.02639 1.71172 D57 2.41632 0.00018 0.01056 0.00419 0.01480 2.43113 D58 0.95173 -0.00099 -0.02014 -0.00099 -0.02130 0.93043 D59 -1.68096 -0.00019 0.00451 0.00578 0.01023 -1.67073 D60 -2.69352 -0.00012 0.00277 0.00738 0.01016 -2.68336 D61 -2.11482 -0.00026 -0.00881 -0.00421 -0.01301 -2.12784 D62 2.51137 -0.00038 -0.01022 -0.00352 -0.01385 2.49752 D63 1.49881 -0.00030 -0.01196 -0.00192 -0.01393 1.48489 D64 2.07751 -0.00045 -0.02354 -0.01351 -0.03710 2.04041 D65 -2.11669 0.00020 0.01105 0.00518 0.01618 -2.10051 D66 -3.12925 0.00028 0.00930 0.00678 0.01611 -3.11314 D67 -2.55055 0.00013 -0.00228 -0.00481 -0.00706 -2.55762 D68 -2.57083 0.00000 0.00822 0.00421 0.01257 -2.55825 D69 2.69980 0.00008 0.00647 0.00581 0.01250 2.71230 D70 -3.00469 -0.00007 -0.00511 -0.00578 -0.01067 -3.01536 D71 2.02743 0.00018 0.01042 -0.00186 0.00877 2.03620 D72 -2.53667 0.00008 -0.00572 -0.00465 -0.01070 -2.54738 D73 -2.98781 -0.00019 -0.00800 -0.00594 -0.01424 -3.00205 D74 -2.12486 -0.00017 -0.00245 -0.00166 -0.00435 -2.12921 D75 2.03584 -0.00024 -0.01945 -0.00731 -0.02711 2.00873 D76 -2.10922 0.00024 0.01295 0.00392 0.01692 -2.09230 D77 -2.56035 -0.00003 0.01067 0.00263 0.01338 -2.54697 D78 -1.69740 -0.00002 0.01622 0.00691 0.02327 -1.67413 D79 2.46330 -0.00008 -0.00078 0.00126 0.00051 2.46381 D80 -3.12873 0.00022 0.01247 0.00709 0.01958 -3.10915 D81 2.70332 -0.00005 0.01019 0.00580 0.01604 2.71937 D82 -2.71691 -0.00004 0.01574 0.01007 0.02593 -2.69098 D83 1.44379 -0.00010 -0.00126 0.00442 0.00318 1.44696 D84 1.97666 0.00025 0.02099 0.00357 0.02467 2.00133 D85 0.98125 -0.00003 -0.01341 0.00014 -0.01323 0.96801 D86 -0.38605 -0.00019 -0.00750 -0.00364 -0.01104 -0.39709 D87 -0.06004 -0.00002 -0.00354 -0.00198 -0.00539 -0.06542 D88 1.62660 -0.00003 0.01295 0.00354 0.01678 1.64338 D89 -1.21384 -0.00022 -0.02307 -0.01889 -0.04171 -1.25555 D90 -2.29049 -0.00105 -0.01577 0.00217 -0.01372 -2.30421 D91 -1.96448 -0.00088 -0.01180 0.00383 -0.00806 -1.97254 D92 -0.27784 -0.00089 0.00469 0.00935 0.01410 -0.26374 D93 -3.11829 -0.00108 -0.03133 -0.01308 -0.04439 3.12051 D94 1.33424 0.00109 0.02045 -0.00260 0.01772 1.35196 D95 1.66025 0.00126 0.02442 -0.00094 0.02337 1.68362 D96 -2.93630 0.00125 0.04091 0.00458 0.04554 -2.89076 D97 0.50645 0.00106 0.00489 -0.01785 -0.01295 0.49349 D98 0.33951 0.00049 0.01907 0.01078 0.02960 0.36911 D99 -1.28802 0.00007 -0.00220 0.00846 0.00633 -1.28168 D100 2.23988 0.00050 0.01223 -0.00102 0.01135 2.25123 D101 0.00150 0.00011 0.01660 0.00987 0.02619 0.02769 D102 -1.62603 -0.00031 -0.00467 0.00755 0.00292 -1.62310 D103 1.90187 0.00013 0.00976 -0.00193 0.00794 1.90981 D104 1.16202 -0.00005 0.03096 0.02369 0.05416 1.21618 D105 -0.46551 -0.00047 0.00969 0.02137 0.03090 -0.43461 D106 3.06239 -0.00004 0.02412 0.01189 0.03591 3.09830 D107 -1.67671 -0.00025 -0.00614 0.00147 -0.00504 -1.68175 D108 2.97895 -0.00067 -0.02741 -0.00085 -0.02831 2.95064 D109 0.22367 -0.00023 -0.01298 -0.01033 -0.02330 0.20037 Item Value Threshold Converged? Maximum Force 0.001052 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.091131 0.001800 NO RMS Displacement 0.013101 0.001200 NO Predicted change in Energy=-7.019533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945882 -0.108576 -0.300563 2 6 0 -0.328776 0.370957 0.001611 3 1 0 1.803300 0.316817 0.186203 4 1 0 1.128754 -0.517947 -1.276536 5 1 0 -0.442291 0.938281 0.909279 6 6 0 -1.459759 -0.121243 -0.593211 7 1 0 -1.402543 -0.576368 -1.562955 8 1 0 -2.429394 0.229663 -0.295059 9 6 0 0.853210 -2.027999 0.812390 10 6 0 -0.290138 -2.587147 0.238352 11 1 0 1.817978 -2.436795 0.575915 12 1 0 0.777937 -1.568229 1.780970 13 1 0 -0.162200 -3.241768 -0.605573 14 6 0 -1.548989 -2.125493 0.519849 15 1 0 -1.743181 -1.618827 1.445965 16 1 0 -2.405950 -2.550448 0.031975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394996 0.000000 3 H 1.073809 2.140736 0.000000 4 H 1.074034 2.132652 1.814234 0.000000 5 H 2.118172 1.076384 2.439618 3.060485 0.000000 6 C 2.423409 1.369378 3.383332 2.706420 2.101263 7 H 2.706947 2.120912 3.759622 2.548120 3.054207 8 H 3.392186 2.126164 4.260857 3.765984 2.429228 9 C 2.220684 2.794538 2.606327 2.592257 3.238291 10 C 2.821611 2.967813 3.580252 2.930824 3.591926 11 H 2.636166 3.580761 2.781091 2.754739 4.075670 12 H 2.547857 2.855061 2.673583 3.251847 2.920855 13 H 3.337329 3.667178 4.141693 3.088034 4.454889 14 C 3.311406 2.826615 4.161014 3.602987 3.280724 15 H 3.544330 2.836536 4.232167 4.107549 2.918758 16 H 4.160300 3.584714 5.095368 4.282219 4.098396 6 7 8 9 10 6 C 0.000000 7 H 1.072760 0.000000 8 H 1.073416 1.819798 0.000000 9 C 3.310779 3.583004 4.135090 0.000000 10 C 2.853102 2.919825 3.577060 1.396213 0.000000 11 H 4.179976 4.290421 5.090065 1.074156 2.140259 12 H 3.569004 4.113407 4.222474 1.074803 2.135100 13 H 3.379569 3.091825 4.157814 2.124833 1.075689 14 C 2.294315 2.599866 2.643094 2.421910 1.370063 15 H 2.545844 3.202553 2.630393 2.703717 2.123041 16 H 2.680890 2.729032 2.799377 3.391774 2.126170 11 12 13 14 15 11 H 0.000000 12 H 1.813353 0.000000 13 H 2.442335 3.062708 0.000000 14 C 3.381793 2.704729 2.106141 0.000000 15 H 3.756050 2.543782 3.056508 1.073364 0.000000 16 H 4.260324 3.763094 2.432859 1.073774 1.818391 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 1.087806 1.212293 0.260263 2 6 0 1.440625 -0.005791 -0.320946 3 1 0 1.366725 2.131289 -0.220066 4 1 0 0.981043 1.266733 1.327590 5 1 0 1.719350 0.003701 -1.360573 6 6 0 1.125007 -1.210799 0.247859 7 1 0 0.970803 -1.281284 1.307136 8 1 0 1.360360 -2.129419 -0.255099 9 6 0 -1.072671 1.214131 -0.253324 10 6 0 -1.458561 -0.002061 0.313577 11 1 0 -1.381348 2.134157 0.207200 12 1 0 -0.913949 1.266655 -1.315044 13 1 0 -1.839070 0.008616 1.319661 14 6 0 -1.116640 -1.207348 -0.240901 15 1 0 -0.902495 -1.276981 -1.290379 16 1 0 -1.394813 -2.126016 0.240408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5360594 3.5494682 2.2822401 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.2092405274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612675526 A.U. after 11 cycles Convg = 0.7461D-08 -V/T = 2.0024 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 -0.003556509 -0.018760722 0.011896435 2 6 -0.000983110 -0.002912477 0.001680270 3 1 0.000185229 0.000299449 -0.000422875 4 1 0.000676451 -0.001415323 0.001058294 5 1 0.000120352 0.001891204 -0.001135351 6 6 0.003047402 -0.002601994 0.003440996 7 1 -0.000856975 -0.001439301 0.000826422 8 1 -0.000128682 0.000197229 -0.000737985 9 6 -0.001433740 0.018196035 -0.012351951 10 6 -0.000774863 0.002372913 0.000669645 11 1 0.000229028 0.000528692 0.000035107 12 1 0.000685457 0.000014419 -0.001202606 13 1 0.000158135 0.000511183 -0.000472922 14 6 0.003268959 0.002616493 -0.002148476 15 1 -0.000369229 -0.000126210 -0.001197876 16 1 -0.000267906 0.000628408 0.000062872 ------------------------------------------------------------------- Cartesian Forces: Max 0.018760722 RMS 0.004740183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004564313 RMS 0.000735793 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.22D-04 DEPred=-7.02D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 3.35D-01 DXNew= 2.4000D+00 1.0057D+00 Trust test= 1.17D+00 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00880 0.01396 0.01835 0.01920 0.02520 Eigenvalues --- 0.02871 0.03349 0.03838 0.03982 0.04039 Eigenvalues --- 0.04327 0.04668 0.04807 0.05008 0.05357 Eigenvalues --- 0.05441 0.05886 0.06029 0.06324 0.06437 Eigenvalues --- 0.07072 0.07774 0.09375 0.09655 0.09699 Eigenvalues --- 0.11294 0.25599 0.26126 0.26355 0.26575 Eigenvalues --- 0.27699 0.28184 0.29355 0.30116 0.32136 Eigenvalues --- 0.32553 0.33295 0.36535 0.36629 0.43074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.32404870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70609 -2.08606 1.37997 Iteration 1 RMS(Cart)= 0.00484451 RMS(Int)= 0.00008468 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00007498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007498 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63616 0.00004 -0.00202 0.00039 -0.00162 2.63454 R2 2.02920 0.00102 -0.00037 0.00018 -0.00025 2.02896 R3 2.02963 0.00105 -0.00047 0.00017 -0.00028 2.02935 R4 4.19648 -0.00456 0.00005 0.00000 0.00001 4.19649 R5 5.33207 -0.00270 -0.01536 0.00276 -0.01262 5.31945 R6 4.98163 -0.00287 0.00313 0.00205 0.00524 4.98687 R7 4.81475 -0.00290 0.00824 -0.00269 0.00556 4.82031 R8 2.03407 0.00003 0.00088 -0.00133 -0.00045 2.03362 R9 2.58775 -0.00119 -0.00446 -0.00024 -0.00472 2.58303 R10 5.28091 -0.00247 -0.00567 0.00782 0.00215 5.28306 R11 5.60835 -0.00085 -0.02082 0.00954 -0.01120 5.59715 R12 5.39528 -0.00099 0.00086 0.00769 0.00853 5.40381 R13 5.34153 -0.00109 -0.00860 0.00658 -0.00202 5.33950 R14 5.36028 -0.00069 -0.00795 0.00459 -0.00340 5.35688 R15 4.92524 -0.00254 0.01194 0.00869 0.02073 4.94598 R16 4.89866 -0.00305 -0.00575 -0.01222 -0.01813 4.88052 R17 5.53845 -0.00141 -0.02368 -0.00775 -0.03141 5.50704 R18 2.02722 0.00037 -0.00044 0.00004 -0.00040 2.02682 R19 2.02846 0.00000 -0.00072 0.00046 -0.00029 2.02817 R20 5.39158 -0.00130 -0.01895 0.00165 -0.01732 5.37427 R21 4.33563 -0.00063 0.00003 0.00000 -0.00001 4.33562 R22 4.81095 -0.00063 0.00537 -0.00215 0.00320 4.81415 R23 5.06615 -0.00035 -0.00018 -0.00023 -0.00035 5.06580 R24 5.51767 -0.00107 -0.03451 -0.01159 -0.04607 5.47160 R25 4.91304 -0.00083 -0.00984 -0.01325 -0.02322 4.88982 R26 4.99472 -0.00004 0.00927 0.00725 0.01658 5.01130 R27 2.63846 -0.00007 -0.00273 0.00030 -0.00239 2.63607 R28 2.02986 0.00117 -0.00006 -0.00046 -0.00060 2.02926 R29 2.03108 0.00040 -0.00088 -0.00019 -0.00122 2.02987 R30 2.03276 0.00008 -0.00014 0.00020 0.00006 2.03281 R31 2.58904 -0.00107 -0.00479 -0.00010 -0.00490 2.58415 R32 2.02836 -0.00026 -0.00145 0.00041 -0.00117 2.02720 R33 2.02914 0.00008 -0.00020 -0.00035 -0.00058 2.02855 A1 2.08890 -0.00049 0.00104 0.00009 0.00142 2.09032 A2 2.07537 0.00039 -0.00038 0.00115 0.00088 2.07625 A3 2.13395 0.00119 -0.00264 0.00328 0.00068 2.13463 A4 2.01192 -0.00072 -0.00230 -0.00210 -0.00404 2.00789 A5 2.22836 0.00083 0.00902 0.00469 0.01368 2.24204 A6 1.50576 0.00037 0.00557 0.00407 0.00960 1.51536 A7 1.47992 0.00022 0.00937 0.00455 0.01379 1.49371 A8 1.47984 -0.00014 -0.00171 -0.00659 -0.00836 1.47148 A9 2.13560 0.00062 -0.00442 -0.00700 -0.01129 2.12431 A10 0.80322 0.00054 0.00127 -0.00020 0.00107 0.80429 A11 0.81185 0.00060 -0.00001 0.00007 0.00017 0.81202 A12 0.71393 0.00057 -0.00128 -0.00066 -0.00188 0.71205 A13 2.04902 0.00016 0.00300 0.00087 0.00379 2.05281 A14 2.13769 -0.00048 -0.00082 -0.00117 -0.00206 2.13563 A15 1.70173 -0.00086 0.00192 -0.00297 -0.00109 1.70064 A16 1.90158 -0.00077 0.00078 -0.00340 -0.00260 1.89898 A17 2.05854 0.00024 0.00338 0.00088 0.00413 2.06267 A18 1.82596 0.00055 0.01375 0.00783 0.02162 1.84759 A19 2.04817 0.00056 0.01704 0.00770 0.02478 2.07295 A20 1.44378 0.00037 0.01413 0.00844 0.02241 1.46619 A21 1.83938 0.00049 0.01234 0.00712 0.01949 1.85887 A22 1.45832 0.00048 0.01213 0.00739 0.01934 1.47765 A23 1.73838 -0.00004 0.00114 -0.00343 -0.00234 1.73604 A24 1.92488 0.00018 0.00040 -0.00330 -0.00286 1.92202 A25 0.89082 -0.00001 -0.00017 -0.00126 -0.00144 0.88938 A26 1.00153 0.00016 -0.00117 -0.00092 -0.00206 0.99947 A27 0.74991 0.00024 0.00059 -0.00106 -0.00041 0.74950 A28 0.74761 0.00002 0.00121 -0.00088 0.00033 0.74794 A29 0.99226 0.00012 -0.00218 -0.00099 -0.00310 0.98915 A30 0.92665 0.00021 -0.00348 -0.00032 -0.00377 0.92289 A31 2.09567 0.00087 0.00122 0.00118 0.00238 2.09804 A32 2.10355 -0.00024 0.00080 0.00165 0.00260 2.10615 A33 2.11284 0.00012 -0.00277 0.00323 0.00045 2.11329 A34 2.02412 -0.00068 -0.00124 -0.00288 -0.00405 2.02007 A35 2.07195 -0.00031 -0.00612 -0.00713 -0.01305 2.05890 A36 1.41538 -0.00045 -0.00300 -0.00614 -0.00913 1.40625 A37 2.17961 0.00022 0.00740 0.00389 0.01127 2.19088 A38 1.43968 0.00015 0.00851 0.00477 0.01324 1.45292 A39 1.48331 0.00023 0.00264 0.00169 0.00432 1.48763 A40 0.80066 0.00007 0.00066 0.00014 0.00084 0.80150 A41 0.78635 -0.00007 0.00124 0.00024 0.00146 0.78782 A42 0.70886 -0.00008 -0.00075 -0.00041 -0.00116 0.70770 A43 0.81230 0.00049 -0.00043 -0.00125 -0.00164 0.81065 A44 0.81082 0.00075 0.00037 0.00042 0.00085 0.81167 A45 2.26884 0.00060 0.00228 0.00030 0.00263 2.27147 A46 0.71296 0.00063 -0.00120 -0.00019 -0.00135 0.71161 A47 2.16521 0.00106 -0.00833 0.00019 -0.00812 2.15709 A48 1.53287 0.00017 0.00123 0.00100 0.00223 1.53511 A49 1.42750 0.00016 0.00746 -0.00080 0.00654 1.43404 A50 1.51959 -0.00011 0.00254 0.00032 0.00287 1.52246 A51 2.07653 0.00103 0.00570 -0.00001 0.00575 2.08228 A52 2.08584 -0.00042 0.00218 0.00093 0.00307 2.08892 A53 2.07655 0.00027 -0.00163 0.00071 -0.00067 2.07588 A54 2.00876 -0.00066 -0.00122 -0.00230 -0.00304 2.00571 A55 0.88240 0.00002 0.00165 -0.00066 0.00097 0.88337 A56 0.98138 0.00033 0.00291 0.00083 0.00376 0.98514 A57 1.90989 0.00003 0.00336 -0.00022 0.00315 1.91304 A58 1.71706 0.00006 0.00545 -0.00133 0.00414 1.72120 A59 0.73976 0.00042 0.00253 0.00018 0.00278 0.74254 A60 0.73686 0.00018 0.00314 0.00029 0.00347 0.74033 A61 2.14782 0.00001 0.00427 -0.00165 0.00267 2.15049 A62 0.97353 0.00026 0.00194 0.00068 0.00266 0.97619 A63 0.90124 0.00040 0.00197 0.00188 0.00392 0.90516 A64 1.53735 -0.00029 0.00200 -0.00075 0.00122 1.53857 A65 1.88929 0.00039 0.00792 0.00008 0.00807 1.89735 A66 1.68042 -0.00079 0.00588 -0.00090 0.00500 1.68542 A67 1.92417 0.00002 0.00214 -0.00104 0.00112 1.92529 A68 1.86485 -0.00053 0.00790 0.00004 0.00799 1.87284 A69 1.55120 -0.00014 0.00028 -0.00157 -0.00132 1.54987 A70 2.05881 0.00012 0.00153 -0.00038 0.00123 2.06004 A71 2.13294 -0.00044 -0.00035 -0.00003 -0.00040 2.13254 A72 2.06637 0.00016 0.00257 -0.00029 0.00235 2.06872 A73 0.79897 0.00021 0.00083 0.00041 0.00126 0.80023 A74 0.79580 -0.00017 -0.00055 -0.00069 -0.00123 0.79457 A75 2.22781 -0.00003 0.00028 -0.00091 -0.00062 2.22718 A76 0.70876 -0.00003 -0.00057 -0.00022 -0.00079 0.70797 A77 2.00440 0.00013 0.00448 0.00017 0.00480 2.00920 A78 1.48747 -0.00019 0.00156 0.00001 0.00163 1.48910 A79 2.14475 -0.00005 -0.00888 0.00020 -0.00868 2.13607 A80 1.35425 -0.00010 0.00649 0.00036 0.00684 1.36109 A81 1.51749 0.00007 -0.00200 -0.00177 -0.00375 1.51374 A82 2.09736 0.00061 0.00053 0.00059 0.00118 2.09854 A83 2.10203 -0.00013 0.00168 0.00195 0.00359 2.10562 A84 2.02022 -0.00051 -0.00051 -0.00247 -0.00289 2.01733 D1 -0.30907 -0.00093 0.01008 0.00039 0.01043 -0.29864 D2 3.13124 -0.00066 -0.01174 -0.00198 -0.01376 3.11747 D3 -2.25860 -0.00103 -0.00672 -0.00648 -0.01329 -2.27189 D4 -1.92421 -0.00114 -0.00566 -0.00686 -0.01253 -1.93674 D5 -2.94786 0.00105 0.01241 0.00286 0.01536 -2.93250 D6 0.49245 0.00132 -0.00942 0.00049 -0.00883 0.48361 D7 1.38580 0.00095 -0.00439 -0.00401 -0.00836 1.37744 D8 1.72018 0.00084 -0.00334 -0.00439 -0.00760 1.71259 D9 1.53660 0.00010 0.01700 0.00874 0.02573 1.56233 D10 -1.30628 0.00037 -0.00482 0.00636 0.00154 -1.30474 D11 -0.41293 0.00000 0.00020 0.00186 0.00201 -0.41092 D12 -0.07854 -0.00011 0.00125 0.00148 0.00277 -0.07577 D13 2.54415 -0.00005 0.00380 0.00235 0.00616 2.55031 D14 2.99415 -0.00002 0.00510 0.00247 0.00757 3.00172 D15 -1.98215 -0.00005 0.00443 0.00102 0.00540 -1.97675 D16 2.13386 -0.00028 -0.00297 0.00214 -0.00081 2.13304 D17 3.08108 0.00025 -0.00204 0.00071 -0.00126 3.07982 D18 -2.75210 0.00028 -0.00074 0.00084 0.00015 -2.75196 D19 -1.44522 0.00025 -0.00140 -0.00061 -0.00202 -1.44724 D20 2.67079 0.00002 -0.00881 0.00051 -0.00823 2.66255 D21 2.07165 0.00001 0.00051 0.00163 0.00216 2.07381 D22 2.52165 0.00004 0.00181 0.00175 0.00356 2.52521 D23 -2.45465 0.00001 0.00114 0.00030 0.00140 -2.45325 D24 1.66135 -0.00022 -0.00626 0.00142 -0.00482 1.65654 D25 -0.44320 -0.00076 0.01396 0.00113 0.01509 -0.42812 D26 3.07770 -0.00045 0.01120 0.00189 0.01309 3.09079 D27 1.26796 -0.00068 0.00887 -0.00415 0.00474 1.27270 D28 2.99865 -0.00048 -0.00787 -0.00125 -0.00918 2.98947 D29 0.23636 -0.00017 -0.01063 -0.00049 -0.01117 0.22519 D30 -1.57338 -0.00040 -0.01296 -0.00653 -0.01952 -1.59290 D31 -1.32446 0.00025 0.01071 0.00630 0.01705 -1.30741 D32 2.19644 0.00056 0.00794 0.00706 0.01505 2.21150 D33 0.38671 0.00033 0.00561 0.00102 0.00670 0.39340 D34 -1.67050 0.00014 0.01044 0.00740 0.01780 -1.65270 D35 1.85039 0.00046 0.00767 0.00815 0.01581 1.86621 D36 0.04066 0.00022 0.00535 0.00212 0.00746 0.04812 D37 -1.48595 0.00045 0.00378 0.00307 0.00683 -1.47911 D38 -2.48978 0.00016 0.00552 0.00292 0.00840 -2.48138 D39 -2.01524 0.00025 0.00833 0.00460 0.01305 -2.00219 D40 2.66155 0.00000 -0.00542 0.00068 -0.00481 2.65674 D41 1.65772 -0.00029 -0.00368 0.00052 -0.00324 1.65448 D42 2.13226 -0.00020 -0.00087 0.00221 0.00141 2.13366 D43 3.08420 0.00025 -0.00151 0.00015 -0.00138 3.08283 D44 2.08037 -0.00004 0.00023 0.00000 0.00019 2.08056 D45 2.55491 0.00005 0.00304 0.00168 0.00484 2.55975 D46 -2.74718 0.00018 -0.00059 -0.00003 -0.00060 -2.74777 D47 2.53218 -0.00011 0.00115 -0.00018 0.00097 2.53315 D48 3.00672 -0.00002 0.00396 0.00150 0.00562 3.01233 D49 -2.43185 0.00010 -0.00093 0.00144 0.00053 -2.43132 D50 2.44379 -0.00004 0.00091 -0.00143 -0.00052 2.44327 D51 -3.11999 -0.00004 -0.00170 -0.00104 -0.00272 -3.12271 D52 -1.73148 0.00026 -0.00300 0.00312 0.00015 -1.73133 D53 -3.13903 0.00011 -0.00117 0.00026 -0.00090 -3.13994 D54 -2.41962 0.00011 -0.00378 0.00065 -0.00310 -2.42272 D55 3.11927 0.00014 0.00479 0.00186 0.00664 3.12590 D56 1.71172 -0.00001 0.00663 -0.00101 0.00558 1.71730 D57 2.43113 -0.00001 0.00402 -0.00062 0.00338 2.43451 D58 0.93043 -0.00040 -0.00276 0.00137 -0.00134 0.92909 D59 -1.67073 -0.00026 0.00447 -0.00019 0.00431 -1.66642 D60 -2.68336 -0.00019 0.00548 -0.00001 0.00553 -2.67783 D61 -2.12784 -0.00038 -0.00382 -0.00522 -0.00903 -2.13687 D62 2.49752 -0.00024 -0.00355 -0.00222 -0.00578 2.49174 D63 1.48489 -0.00017 -0.00254 -0.00204 -0.00456 1.48033 D64 2.04041 -0.00037 -0.01184 -0.00725 -0.01912 2.02129 D65 -2.10051 0.00009 0.00469 0.00215 0.00685 -2.09366 D66 -3.11314 0.00016 0.00570 0.00234 0.00807 -3.10508 D67 -2.55762 -0.00004 -0.00360 -0.00288 -0.00649 -2.56411 D68 -2.55825 -0.00009 0.00387 0.00263 0.00641 -2.55184 D69 2.71230 -0.00002 0.00488 0.00282 0.00763 2.71993 D70 -3.01536 -0.00022 -0.00442 -0.00240 -0.00693 -3.02229 D71 2.03620 -0.00020 -0.00016 -0.00147 -0.00175 2.03445 D72 -2.54738 -0.00002 -0.00407 -0.00386 -0.00793 -2.55531 D73 -3.00205 -0.00030 -0.00518 -0.00397 -0.00914 -3.01119 D74 -2.12921 -0.00031 -0.00158 -0.00549 -0.00708 -2.13629 D75 2.00873 -0.00005 -0.00728 -0.00422 -0.01145 1.99728 D76 -2.09230 -0.00001 0.00405 0.00079 0.00482 -2.08748 D77 -2.54697 -0.00030 0.00294 0.00069 0.00361 -2.54336 D78 -1.67413 -0.00030 0.00654 -0.00083 0.00567 -1.66846 D79 2.46381 -0.00004 0.00084 0.00044 0.00130 2.46511 D80 -3.10915 0.00012 0.00622 0.00162 0.00781 -3.10133 D81 2.71937 -0.00017 0.00512 0.00151 0.00660 2.72597 D82 -2.69098 -0.00018 0.00871 0.00000 0.00866 -2.68231 D83 1.44696 0.00008 0.00301 0.00126 0.00429 1.45125 D84 2.00133 -0.00019 0.00462 0.00127 0.00585 2.00718 D85 0.96801 0.00042 -0.00116 0.00205 0.00094 0.96895 D86 -0.39709 -0.00001 -0.00322 0.00118 -0.00204 -0.39913 D87 -0.06542 -0.00004 -0.00165 0.00120 -0.00047 -0.06589 D88 1.64338 -0.00046 0.00395 -0.00080 0.00306 1.64644 D89 -1.25555 0.00023 -0.01539 0.00255 -0.01290 -1.26846 D90 -2.30421 -0.00076 -0.00007 -0.00130 -0.00132 -2.30553 D91 -1.97254 -0.00079 0.00150 -0.00128 0.00026 -1.97229 D92 -0.26374 -0.00121 0.00710 -0.00327 0.00378 -0.25996 D93 3.12051 -0.00052 -0.01224 0.00007 -0.01218 3.10833 D94 1.35196 0.00115 0.00004 0.00076 0.00094 1.35289 D95 1.68362 0.00112 0.00161 0.00078 0.00251 1.68613 D96 -2.89076 0.00070 0.00721 -0.00122 0.00603 -2.88472 D97 0.49349 0.00139 -0.01212 0.00213 -0.00993 0.48357 D98 0.36911 0.00030 0.00927 0.00205 0.01129 0.38040 D99 -1.28168 0.00004 0.00581 0.00102 0.00679 -1.27489 D100 2.25123 0.00025 0.00055 0.00134 0.00183 2.25305 D101 0.02769 0.00009 0.00837 0.00238 0.01077 0.03846 D102 -1.62310 -0.00017 0.00491 0.00135 0.00627 -1.61683 D103 1.90981 0.00004 -0.00035 0.00167 0.00130 1.91111 D104 1.21618 -0.00055 0.01937 -0.00001 0.01939 1.23558 D105 -0.43461 -0.00081 0.01591 -0.00104 0.01489 -0.41972 D106 3.09830 -0.00061 0.01065 -0.00073 0.00993 3.10823 D107 -1.68175 0.00014 0.00019 0.00336 0.00351 -1.67824 D108 2.95064 -0.00011 -0.00328 0.00233 -0.00099 2.94965 D109 0.20037 0.00009 -0.00854 0.00265 -0.00596 0.19441 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.034675 0.001800 NO RMS Displacement 0.004844 0.001200 NO Predicted change in Energy=-8.613366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943726 -0.107767 -0.295428 2 6 0 -0.330547 0.370675 0.006151 3 1 0 1.802441 0.325034 0.182148 4 1 0 1.126164 -0.523641 -1.268565 5 1 0 -0.444417 0.956630 0.901571 6 6 0 -1.457275 -0.122188 -0.590449 7 1 0 -1.397432 -0.589075 -1.554191 8 1 0 -2.428603 0.233567 -0.304348 9 6 0 0.852282 -2.031416 0.810314 10 6 0 -0.290511 -2.582438 0.230417 11 1 0 1.817286 -2.440311 0.576427 12 1 0 0.775752 -1.579004 1.781543 13 1 0 -0.163719 -3.235886 -0.614626 14 6 0 -1.546741 -2.127169 0.521270 15 1 0 -1.737372 -1.623124 1.448838 16 1 0 -2.407196 -2.549008 0.037539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394140 0.000000 3 H 1.073679 2.140723 0.000000 4 H 1.073885 2.132301 1.811675 0.000000 5 H 2.119596 1.076145 2.442305 3.060623 0.000000 6 C 2.419101 1.366880 3.379743 2.700956 2.101394 7 H 2.701325 2.119912 3.753618 2.540551 3.054212 8 H 3.389571 2.125335 4.259904 3.760246 2.431884 9 C 2.220688 2.795676 2.617298 2.582660 3.258554 10 C 2.814934 2.961887 3.582760 2.914200 3.605432 11 H 2.638939 3.583300 2.793351 2.748685 4.093926 12 H 2.550797 2.859574 2.690263 3.246496 2.948322 13 H 3.333685 3.663397 4.144971 3.073713 4.467084 14 C 3.308686 2.825544 4.164771 3.594333 3.296903 15 H 3.539358 2.834737 4.234394 4.097923 2.937068 16 H 4.159231 3.583016 5.099222 4.276991 4.109568 6 7 8 9 10 6 C 0.000000 7 H 1.072550 0.000000 8 H 1.073263 1.817185 0.000000 9 C 3.307770 3.568255 4.139665 0.000000 10 C 2.843939 2.895444 3.575933 1.394949 0.000000 11 H 4.178282 4.277969 5.094405 1.073839 2.140731 12 H 3.568622 4.102414 4.231341 1.074159 2.133023 13 H 3.371793 3.067644 4.154886 2.124491 1.075718 14 C 2.294312 2.587579 2.651867 2.418270 1.367471 15 H 2.547538 3.194213 2.645517 2.698282 2.120905 16 H 2.680703 2.719295 2.803581 3.389584 2.125717 11 12 13 14 15 11 H 0.000000 12 H 1.810786 0.000000 13 H 2.444571 3.060962 0.000000 14 C 3.379020 2.698656 2.105294 0.000000 15 H 3.750264 2.535435 3.055367 1.072746 0.000000 16 H 4.260101 3.756809 2.435223 1.073464 1.815954 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 1.086896 1.210493 0.258282 2 6 0 1.440139 -0.007448 -0.320913 3 1 0 1.377203 2.129704 -0.214539 4 1 0 0.970061 1.264812 1.324410 5 1 0 1.743178 0.000448 -1.353480 6 6 0 1.122482 -1.208330 0.249470 7 1 0 0.952293 -1.275612 1.306291 8 1 0 1.367067 -2.130093 -0.242897 9 6 0 -1.074074 1.213192 -0.253241 10 6 0 -1.452466 -0.002837 0.315949 11 1 0 -1.384621 2.133885 0.203938 12 1 0 -0.920141 1.264515 -1.315074 13 1 0 -1.834407 0.006774 1.321532 14 6 0 -1.118083 -1.204661 -0.244216 15 1 0 -0.903846 -1.270774 -1.293271 16 1 0 -1.396150 -2.126113 0.231104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5471926 3.5535180 2.2867673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4001974267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612871486 A.U. after 11 cycles Convg = 0.8013D-08 -V/T = 2.0023 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 -0.002111154 -0.019640588 0.011717460 2 6 -0.000095399 -0.000500079 0.000979511 3 1 0.000177487 0.000066400 0.000168456 4 1 0.000413990 -0.001160768 0.000820704 5 1 0.000075310 0.001176198 -0.000685287 6 6 0.000851058 -0.003212833 0.002442173 7 1 -0.000523008 -0.001098409 0.000623125 8 1 -0.000226334 0.000087249 -0.000199506 9 6 -0.000284693 0.019377508 -0.011993025 10 6 -0.000046889 -0.000490762 0.001142149 11 1 0.000330864 0.000432212 -0.000466872 12 1 0.000520529 0.000348857 -0.000768174 13 1 0.000103106 0.000825837 -0.000682310 14 6 0.001317280 0.003234527 -0.001997143 15 1 -0.000262131 0.000093774 -0.000727392 16 1 -0.000240017 0.000460876 -0.000373869 ------------------------------------------------------------------- Cartesian Forces: Max 0.019640588 RMS 0.004771065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004831930 RMS 0.000730193 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 5 6 7 8 DE= -1.96D-04 DEPred=-8.61D-05 R= 2.28D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.4000D+00 3.9765D-01 Trust test= 2.28D+00 RLast= 1.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00671 0.01310 0.01834 0.01921 0.02510 Eigenvalues --- 0.02906 0.03335 0.03827 0.03941 0.03990 Eigenvalues --- 0.04324 0.04475 0.04678 0.04780 0.05364 Eigenvalues --- 0.05461 0.05825 0.06037 0.06369 0.06448 Eigenvalues --- 0.07000 0.07347 0.09319 0.09528 0.09677 Eigenvalues --- 0.10770 0.25529 0.26181 0.26301 0.26593 Eigenvalues --- 0.27697 0.28145 0.29327 0.29648 0.32144 Eigenvalues --- 0.32450 0.33149 0.36519 0.36603 0.39488 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.95126286D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00520 -3.00785 2.78878 -1.78612 Iteration 1 RMS(Cart)= 0.00602547 RMS(Int)= 0.00011759 Iteration 2 RMS(Cart)= 0.00004533 RMS(Int)= 0.00010653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010653 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63454 0.00078 -0.00125 0.00017 -0.00110 2.63344 R2 2.02896 0.00129 0.00013 0.00053 0.00082 2.02978 R3 2.02935 0.00105 -0.00009 -0.00100 -0.00092 2.02843 R4 4.19649 -0.00483 -0.00006 0.00000 -0.00005 4.19644 R5 5.31945 -0.00233 -0.00276 -0.00089 -0.00368 5.31578 R6 4.98687 -0.00307 0.00378 -0.00355 0.00012 4.98700 R7 4.82031 -0.00294 -0.00463 -0.00229 -0.00690 4.81341 R8 2.03362 0.00006 -0.00195 0.00177 -0.00018 2.03344 R9 2.58303 0.00009 -0.00372 0.00139 -0.00227 2.58076 R10 5.28306 -0.00223 0.01078 0.00115 0.01190 5.29497 R11 5.59715 -0.00047 0.00680 -0.00057 0.00608 5.60324 R12 5.40381 -0.00085 0.01119 0.00005 0.01131 5.41512 R13 5.33950 -0.00060 0.00686 0.00093 0.00775 5.34726 R14 5.35688 -0.00041 0.00205 -0.00058 0.00154 5.35842 R15 4.94598 -0.00284 0.02068 -0.00056 0.01988 4.96585 R16 4.88052 -0.00305 -0.02891 -0.00671 -0.03552 4.84500 R17 5.50704 -0.00114 -0.02812 -0.00755 -0.03566 5.47138 R18 2.02682 0.00032 -0.00028 -0.00054 -0.00059 2.02624 R19 2.02817 0.00025 0.00048 0.00001 0.00059 2.02876 R20 5.37427 -0.00071 -0.00651 -0.00095 -0.00745 5.36682 R21 4.33562 -0.00079 -0.00005 0.00000 -0.00002 4.33560 R22 4.81415 -0.00059 -0.00398 -0.00143 -0.00533 4.80882 R23 5.06580 -0.00048 -0.00151 -0.00358 -0.00517 5.06063 R24 5.47160 -0.00069 -0.03970 -0.00899 -0.04872 5.42288 R25 4.88982 -0.00079 -0.03186 -0.00675 -0.03852 4.85129 R26 5.01130 -0.00023 0.01730 0.00060 0.01775 5.02906 R27 2.63607 0.00072 -0.00177 0.00000 -0.00186 2.63421 R28 2.02926 0.00145 -0.00103 0.00140 0.00049 2.02975 R29 2.02987 0.00073 -0.00150 0.00010 -0.00126 2.02860 R30 2.03281 0.00005 0.00040 -0.00021 0.00019 2.03300 R31 2.58415 0.00008 -0.00347 0.00093 -0.00261 2.58154 R32 2.02720 0.00001 -0.00061 -0.00059 -0.00110 2.02609 R33 2.02855 0.00035 -0.00083 0.00110 0.00036 2.02891 A1 2.09032 -0.00050 0.00152 -0.00032 0.00061 2.09093 A2 2.07625 0.00011 0.00363 -0.00013 0.00333 2.07958 A3 2.13463 0.00127 0.00493 0.00129 0.00620 2.14083 A4 2.00789 -0.00044 -0.00496 0.00215 -0.00302 2.00487 A5 2.24204 0.00084 0.01200 -0.00039 0.01164 2.25367 A6 1.51536 0.00025 0.00900 0.00028 0.00931 1.52467 A7 1.49371 0.00009 0.01154 -0.00121 0.01047 1.50418 A8 1.47148 0.00000 -0.01502 -0.00455 -0.01945 1.45204 A9 2.12431 0.00085 -0.01646 -0.00329 -0.01986 2.10445 A10 0.80429 0.00071 0.00046 0.00026 0.00072 0.80501 A11 0.81202 0.00074 0.00059 0.00049 0.00095 0.81297 A12 0.71205 0.00075 -0.00171 0.00133 -0.00046 0.71160 A13 2.05281 0.00011 0.00281 0.00020 0.00305 2.05586 A14 2.13563 -0.00037 -0.00282 0.00056 -0.00222 2.13341 A15 1.70064 -0.00071 -0.00454 0.00003 -0.00448 1.69616 A16 1.89898 -0.00068 -0.00517 -0.00019 -0.00542 1.89357 A17 2.06267 0.00014 0.00322 0.00025 0.00358 2.06625 A18 1.84759 0.00041 0.02106 0.00423 0.02520 1.87278 A19 2.07295 0.00046 0.02226 0.00478 0.02696 2.09990 A20 1.46619 0.00018 0.02195 0.00426 0.02636 1.49255 A21 1.85887 0.00035 0.01910 0.00390 0.02293 1.88181 A22 1.47765 0.00032 0.01915 0.00400 0.02339 1.50104 A23 1.73604 0.00010 -0.00578 -0.00025 -0.00596 1.73009 A24 1.92202 0.00028 -0.00502 0.00000 -0.00506 1.91696 A25 0.88938 0.00030 -0.00255 0.00003 -0.00251 0.88686 A26 0.99947 0.00039 -0.00175 0.00012 -0.00167 0.99781 A27 0.74950 0.00036 -0.00127 0.00027 -0.00109 0.74841 A28 0.74794 0.00014 -0.00079 0.00023 -0.00058 0.74736 A29 0.98915 0.00038 -0.00225 0.00027 -0.00205 0.98710 A30 0.92289 0.00040 -0.00106 0.00046 -0.00064 0.92224 A31 2.09804 0.00043 0.00404 -0.00055 0.00348 2.10152 A32 2.10615 -0.00016 0.00403 -0.00056 0.00303 2.10918 A33 2.11329 0.00014 0.00452 0.00072 0.00522 2.11852 A34 2.02007 -0.00032 -0.00676 0.00227 -0.00435 2.01573 A35 2.05890 -0.00009 -0.01708 -0.00353 -0.02079 2.03811 A36 1.40625 -0.00027 -0.01418 -0.00403 -0.01812 1.38813 A37 2.19088 0.00030 0.01016 0.00069 0.01077 2.20165 A38 1.45292 0.00010 0.01218 0.00017 0.01237 1.46529 A39 1.48763 0.00013 0.00367 0.00080 0.00450 1.49213 A40 0.80150 0.00020 0.00084 0.00035 0.00113 0.80264 A41 0.78782 0.00015 0.00112 0.00040 0.00153 0.78934 A42 0.70770 0.00009 -0.00126 0.00104 -0.00024 0.70746 A43 0.81065 0.00067 -0.00237 -0.00003 -0.00246 0.80819 A44 0.81167 0.00079 0.00151 0.00015 0.00155 0.81322 A45 2.27147 0.00067 0.00070 -0.00276 -0.00214 2.26933 A46 0.71161 0.00077 -0.00070 0.00095 0.00016 0.71177 A47 2.15709 0.00120 -0.00332 -0.00025 -0.00362 2.15347 A48 1.53511 0.00010 0.00114 -0.00134 -0.00018 1.53492 A49 1.43404 0.00016 -0.00025 -0.00192 -0.00201 1.43204 A50 1.52246 -0.00011 0.00065 -0.00352 -0.00285 1.51961 A51 2.08228 0.00107 0.00118 -0.00075 0.00034 2.08262 A52 2.08892 -0.00048 0.00389 -0.00127 0.00265 2.09156 A53 2.07588 0.00013 0.00220 0.00093 0.00283 2.07870 A54 2.00571 -0.00046 -0.00518 0.00255 -0.00319 2.00253 A55 0.88337 0.00033 -0.00080 0.00059 -0.00020 0.88317 A56 0.98514 0.00050 0.00313 0.00107 0.00416 0.98930 A57 1.91304 0.00000 0.00033 -0.00178 -0.00146 1.91157 A58 1.72120 0.00017 0.00000 0.00061 0.00056 1.72176 A59 0.74254 0.00044 0.00204 0.00038 0.00230 0.74484 A60 0.74033 0.00024 0.00238 0.00066 0.00292 0.74325 A61 2.15049 0.00001 -0.00181 -0.00241 -0.00429 2.14620 A62 0.97619 0.00044 0.00250 0.00097 0.00341 0.97960 A63 0.90516 0.00049 0.00526 0.00134 0.00657 0.91173 A64 1.53857 -0.00031 -0.00151 -0.00206 -0.00349 1.53508 A65 1.89735 0.00038 0.00441 0.00130 0.00560 1.90295 A66 1.68542 -0.00067 0.00107 0.00096 0.00201 1.68743 A67 1.92529 -0.00005 -0.00161 -0.00231 -0.00396 1.92132 A68 1.87284 -0.00053 0.00420 0.00139 0.00552 1.87836 A69 1.54987 -0.00017 -0.00365 -0.00265 -0.00619 1.54369 A70 2.06004 0.00011 -0.00040 -0.00019 -0.00063 2.05941 A71 2.13254 -0.00036 -0.00008 0.00018 0.00020 2.13274 A72 2.06872 0.00008 0.00078 -0.00021 0.00055 2.06927 A73 0.80023 0.00029 0.00155 0.00037 0.00186 0.80210 A74 0.79457 0.00010 -0.00151 0.00000 -0.00154 0.79303 A75 2.22718 0.00011 -0.00224 -0.00228 -0.00458 2.22260 A76 0.70797 0.00010 -0.00072 0.00084 0.00007 0.70804 A77 2.00920 0.00019 0.00153 0.00003 0.00137 2.01057 A78 1.48910 -0.00015 0.00005 -0.00286 -0.00280 1.48630 A79 2.13607 0.00003 -0.00376 -0.00081 -0.00461 2.13146 A80 1.36109 -0.00003 0.00227 -0.00072 0.00159 1.36268 A81 1.51374 -0.00001 -0.00512 -0.00140 -0.00648 1.50726 A82 2.09854 0.00029 0.00264 0.00038 0.00295 2.10149 A83 2.10562 -0.00009 0.00513 -0.00124 0.00392 2.10954 A84 2.01733 -0.00022 -0.00599 0.00234 -0.00379 2.01354 D1 -0.29864 -0.00100 0.00642 0.00587 0.01231 -0.28633 D2 3.11747 -0.00052 -0.00903 0.00162 -0.00742 3.11005 D3 -2.27189 -0.00102 -0.01448 0.00115 -0.01327 -2.28516 D4 -1.93674 -0.00105 -0.01482 0.00114 -0.01373 -1.95047 D5 -2.93250 0.00092 0.00969 0.00156 0.01115 -2.92134 D6 0.48361 0.00141 -0.00576 -0.00269 -0.00857 0.47504 D7 1.37744 0.00091 -0.01122 -0.00316 -0.01442 1.36301 D8 1.71259 0.00088 -0.01156 -0.00317 -0.01488 1.69770 D9 1.56233 -0.00006 0.02400 0.00701 0.03103 1.59336 D10 -1.30474 0.00043 0.00855 0.00276 0.01131 -1.29344 D11 -0.41092 -0.00007 0.00309 0.00229 0.00546 -0.40547 D12 -0.07577 -0.00011 0.00275 0.00228 0.00500 -0.07077 D13 2.55031 -0.00011 0.00665 -0.00095 0.00578 2.55609 D14 3.00172 -0.00017 0.00739 -0.00098 0.00639 3.00811 D15 -1.97675 -0.00011 0.00403 -0.00250 0.00167 -1.97508 D16 2.13304 -0.00029 0.00310 -0.00182 0.00137 2.13441 D17 3.07982 0.00030 0.00064 0.00212 0.00271 3.08253 D18 -2.75196 0.00024 0.00139 0.00209 0.00332 -2.74864 D19 -1.44724 0.00030 -0.00198 0.00058 -0.00141 -1.44865 D20 2.66255 0.00013 -0.00290 0.00126 -0.00170 2.66085 D21 2.07381 -0.00005 0.00372 0.00055 0.00426 2.07807 D22 2.52521 -0.00010 0.00446 0.00051 0.00487 2.53009 D23 -2.45325 -0.00004 0.00109 -0.00100 0.00015 -2.45311 D24 1.65654 -0.00022 0.00017 -0.00032 -0.00015 1.65638 D25 -0.42812 -0.00078 0.01073 0.00367 0.01444 -0.41368 D26 3.09079 -0.00059 0.00898 -0.00041 0.00863 3.09942 D27 1.27270 -0.00077 -0.00248 -0.00164 -0.00408 1.26862 D28 2.98947 -0.00029 -0.00478 -0.00059 -0.00531 2.98416 D29 0.22519 -0.00010 -0.00654 -0.00467 -0.01112 0.21407 D30 -1.59290 -0.00027 -0.01799 -0.00591 -0.02383 -1.61673 D31 -1.30741 0.00033 0.01837 0.00447 0.02281 -1.28460 D32 2.21150 0.00052 0.01662 0.00039 0.01700 2.22849 D33 0.39340 0.00035 0.00516 -0.00084 0.00429 0.39770 D34 -1.65270 0.00014 0.02043 0.00464 0.02510 -1.62760 D35 1.86621 0.00033 0.01867 0.00056 0.01929 1.88550 D36 0.04812 0.00015 0.00722 -0.00067 0.00658 0.05470 D37 -1.47911 0.00046 0.00757 0.00323 0.01090 -1.46822 D38 -2.48138 0.00008 0.00815 0.00189 0.01020 -2.47117 D39 -2.00219 0.00010 0.01379 -0.00112 0.01259 -1.98960 D40 2.65674 0.00010 -0.00171 0.00144 -0.00020 2.65654 D41 1.65448 -0.00027 -0.00113 0.00010 -0.00090 1.65358 D42 2.13366 -0.00026 0.00451 -0.00291 0.00149 2.13516 D43 3.08283 0.00027 -0.00040 0.00145 0.00107 3.08390 D44 2.08056 -0.00010 0.00018 0.00011 0.00038 2.08094 D45 2.55975 -0.00009 0.00582 -0.00290 0.00277 2.56252 D46 -2.74777 0.00017 -0.00044 0.00123 0.00076 -2.74701 D47 2.53315 -0.00020 0.00014 -0.00011 0.00007 2.53322 D48 3.01233 -0.00019 0.00578 -0.00312 0.00246 3.01479 D49 -2.43132 0.00012 0.00276 0.00077 0.00354 -2.42777 D50 2.44327 -0.00010 -0.00237 -0.00059 -0.00308 2.44019 D51 -3.12271 -0.00002 -0.00237 -0.00042 -0.00284 -3.12554 D52 -1.73133 0.00029 0.00557 0.00126 0.00686 -1.72447 D53 -3.13994 0.00007 0.00044 -0.00011 0.00024 -3.13969 D54 -2.42272 0.00014 0.00044 0.00006 0.00048 -2.42224 D55 3.12590 0.00007 0.00540 0.00093 0.00642 3.13232 D56 1.71730 -0.00015 0.00027 -0.00043 -0.00020 1.71710 D57 2.43451 -0.00008 0.00027 -0.00026 0.00004 2.43455 D58 0.92909 -0.00054 0.00278 0.00130 0.00404 0.93314 D59 -1.66642 -0.00025 0.00193 0.00020 0.00206 -1.66436 D60 -2.67783 -0.00019 0.00308 -0.00086 0.00217 -2.67567 D61 -2.13687 -0.00028 -0.01201 0.00162 -0.01035 -2.14722 D62 2.49174 -0.00019 -0.00577 -0.00135 -0.00721 2.48453 D63 1.48033 -0.00013 -0.00462 -0.00241 -0.00710 1.47323 D64 2.02129 -0.00022 -0.01972 0.00008 -0.01962 2.00167 D65 -2.09366 0.00013 0.00622 0.00113 0.00730 -2.08636 D66 -3.10508 0.00019 0.00736 0.00007 0.00741 -3.09767 D67 -2.56411 0.00010 -0.00773 0.00256 -0.00511 -2.56922 D68 -2.55184 -0.00003 0.00673 0.00127 0.00806 -2.54378 D69 2.71993 0.00003 0.00788 0.00022 0.00817 2.72809 D70 -3.02229 -0.00006 -0.00722 0.00270 -0.00435 -3.02664 D71 2.03445 0.00004 -0.00408 -0.00006 -0.00399 2.03046 D72 -2.55531 0.00011 -0.00968 0.00125 -0.00855 -2.56386 D73 -3.01119 -0.00011 -0.01037 0.00135 -0.00907 -3.02026 D74 -2.13629 -0.00024 -0.01176 0.00106 -0.01082 -2.14711 D75 1.99728 0.00000 -0.01113 0.00166 -0.00964 1.98764 D76 -2.08748 0.00010 0.00293 0.00066 0.00362 -2.08386 D77 -2.54336 -0.00013 0.00224 0.00076 0.00310 -2.54026 D78 -1.66846 -0.00026 0.00085 0.00048 0.00135 -1.66711 D79 2.46511 -0.00002 0.00147 0.00107 0.00253 2.46764 D80 -3.10133 0.00015 0.00588 -0.00050 0.00542 -3.09592 D81 2.72597 -0.00007 0.00519 -0.00040 0.00490 2.73087 D82 -2.68231 -0.00021 0.00380 -0.00068 0.00315 -2.67917 D83 1.45125 0.00003 0.00442 -0.00009 0.00433 1.45558 D84 2.00718 -0.00007 0.00355 0.00007 0.00366 2.01083 D85 0.96895 0.00013 0.00456 0.00028 0.00480 0.97375 D86 -0.39913 -0.00010 0.00106 0.00063 0.00169 -0.39744 D87 -0.06589 -0.00009 0.00168 0.00084 0.00245 -0.06344 D88 1.64644 -0.00055 -0.00047 -0.00160 -0.00201 1.64443 D89 -1.26846 0.00032 -0.00226 -0.00047 -0.00267 -1.27113 D90 -2.30553 -0.00081 -0.00133 0.00395 0.00260 -2.30292 D91 -1.97229 -0.00080 -0.00071 0.00416 0.00336 -1.96893 D92 -0.25996 -0.00127 -0.00286 0.00172 -0.00110 -0.26105 D93 3.10833 -0.00039 -0.00465 0.00285 -0.00176 3.10657 D94 1.35289 0.00105 0.00025 -0.00148 -0.00137 1.35153 D95 1.68613 0.00106 0.00087 -0.00127 -0.00061 1.68552 D96 -2.88472 0.00059 -0.00127 -0.00371 -0.00507 -2.88979 D97 0.48357 0.00147 -0.00306 -0.00258 -0.00573 0.47784 D98 0.38040 0.00035 0.00801 0.00082 0.00880 0.38920 D99 -1.27489 0.00017 0.00554 0.00204 0.00760 -1.26729 D100 2.25305 0.00029 0.00194 -0.00291 -0.00097 2.25209 D101 0.03846 0.00009 0.00843 0.00086 0.00931 0.04777 D102 -1.61683 -0.00008 0.00595 0.00208 0.00811 -1.60872 D103 1.91111 0.00003 0.00236 -0.00287 -0.00046 1.91066 D104 1.23558 -0.00067 0.00901 0.00155 0.01047 1.24605 D105 -0.41972 -0.00085 0.00654 0.00277 0.00928 -0.41044 D106 3.10823 -0.00073 0.00294 -0.00218 0.00071 3.10894 D107 -1.67824 0.00021 0.00724 0.00267 0.00995 -1.66829 D108 2.94965 0.00003 0.00477 0.00389 0.00876 2.95841 D109 0.19441 0.00014 0.00117 -0.00105 0.00019 0.19460 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.047667 0.001800 NO RMS Displacement 0.006021 0.001200 NO Predicted change in Energy=-6.460529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941559 -0.106348 -0.287760 2 6 0 -0.332120 0.374570 0.009662 3 1 0 1.801405 0.333149 0.182584 4 1 0 1.125783 -0.535994 -1.254018 5 1 0 -0.446048 0.981855 0.890632 6 6 0 -1.455975 -0.122709 -0.585941 7 1 0 -1.395085 -0.607855 -1.540208 8 1 0 -2.429481 0.237626 -0.312065 9 6 0 0.852245 -2.036398 0.806894 10 6 0 -0.290870 -2.582400 0.225255 11 1 0 1.818098 -2.442741 0.570898 12 1 0 0.779471 -1.586500 1.778840 13 1 0 -0.164993 -3.229663 -0.624795 14 6 0 -1.545356 -2.130006 0.521578 15 1 0 -1.735482 -1.625662 1.448413 16 1 0 -2.409312 -2.546046 0.038643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393556 0.000000 3 H 1.074112 2.140922 0.000000 4 H 1.073400 2.133423 1.809889 0.000000 5 H 2.120907 1.076049 2.444012 3.061705 0.000000 6 C 2.416061 1.365680 3.377716 2.698631 2.102447 7 H 2.698155 2.120648 3.751139 2.538079 3.055622 8 H 3.388630 2.126308 4.260774 3.758412 2.436054 9 C 2.220661 2.801975 2.627817 2.563862 3.286704 10 C 2.812987 2.965106 3.588853 2.895329 3.629148 11 H 2.639005 3.588268 2.802969 2.728608 4.117820 12 H 2.547148 2.865559 2.697673 3.228269 2.981151 13 H 3.330638 3.663464 4.148761 3.052520 4.484684 14 C 3.306806 2.829647 4.169276 3.581703 3.320897 15 H 3.534000 2.835553 4.236606 4.083790 2.961908 16 H 4.157763 3.584071 5.103001 4.267104 4.126302 6 7 8 9 10 6 C 0.000000 7 H 1.072240 0.000000 8 H 1.073575 1.814703 0.000000 9 C 3.306066 3.549664 4.146441 0.000000 10 C 2.839997 2.869665 3.579792 1.393964 0.000000 11 H 4.176168 4.260061 5.099600 1.074096 2.141663 12 H 3.568206 4.086872 4.242251 1.073491 2.133325 13 H 3.364715 3.037266 4.153047 2.123297 1.075816 14 C 2.294303 2.567194 2.661262 2.416332 1.366091 15 H 2.544717 3.175477 2.655702 2.697514 2.120935 16 H 2.677968 2.697779 2.805749 3.389351 2.126956 11 12 13 14 15 11 H 0.000000 12 H 1.808596 0.000000 13 H 2.445727 3.060958 0.000000 14 C 3.378322 2.698320 2.104476 0.000000 15 H 3.750411 2.536869 3.055724 1.072163 0.000000 16 H 4.262037 3.757306 2.438124 1.073655 1.813451 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 1.084858 1.209769 0.256427 2 6 0 1.444989 -0.007901 -0.317667 3 1 0 1.385656 2.129479 -0.209805 4 1 0 0.947564 1.266355 1.319505 5 1 0 1.777702 -0.001243 -1.340966 6 6 0 1.120459 -1.206025 0.251773 7 1 0 0.924857 -1.271575 1.303980 8 1 0 1.375647 -2.131239 -0.229288 9 6 0 -1.076522 1.212302 -0.253245 10 6 0 -1.451993 -0.004289 0.314260 11 1 0 -1.386630 2.133523 0.203773 12 1 0 -0.919881 1.267444 -1.313814 13 1 0 -1.831613 0.003798 1.320840 14 6 0 -1.118655 -1.203658 -0.248415 15 1 0 -0.898667 -1.269272 -1.295714 16 1 0 -1.393456 -2.128466 0.222698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5557546 3.5510231 2.2863212 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4646891659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613021249 A.U. after 12 cycles Convg = 0.1682D-08 -V/T = 2.0023 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 -0.000607566 -0.020423794 0.011577521 2 6 0.000265149 0.000446924 0.000176881 3 1 -0.000099232 -0.000301087 0.000433110 4 1 0.000090062 -0.000431548 0.000196712 5 1 0.000006951 0.000550877 -0.000392387 6 6 -0.000885681 -0.004006687 0.001803872 7 1 -0.000051454 -0.000342425 0.000211636 8 1 0.000038023 0.000007282 0.000236552 9 6 0.001076870 0.020460395 -0.011204689 10 6 0.000227284 -0.001306694 0.000865979 11 1 0.000028764 0.000369976 -0.000746800 12 1 0.000093122 0.000163348 -0.000178230 13 1 0.000004936 0.000688184 -0.000536210 14 6 -0.000392298 0.003945871 -0.001770883 15 1 0.000047619 -0.000048987 -0.000093687 16 1 0.000157453 0.000228365 -0.000579377 ------------------------------------------------------------------- Cartesian Forces: Max 0.020460395 RMS 0.004877210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004984555 RMS 0.000743334 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.50D-04 DEPred=-6.46D-05 R= 2.32D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4268D-01 Trust test= 2.32D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00582 0.01310 0.01824 0.01927 0.02493 Eigenvalues --- 0.02645 0.02880 0.03326 0.03810 0.03983 Eigenvalues --- 0.04059 0.04450 0.04640 0.04746 0.05385 Eigenvalues --- 0.05488 0.05827 0.06043 0.06317 0.06394 Eigenvalues --- 0.06687 0.07625 0.09251 0.09514 0.09655 Eigenvalues --- 0.10480 0.25632 0.26147 0.26286 0.26553 Eigenvalues --- 0.27687 0.28136 0.29308 0.29671 0.32168 Eigenvalues --- 0.32364 0.33205 0.36529 0.36614 0.42777 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.22861082D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21495 -2.66493 1.94113 -1.30308 0.81194 Iteration 1 RMS(Cart)= 0.00372748 RMS(Int)= 0.00004789 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00004457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004457 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63344 0.00134 0.00034 0.00004 0.00040 2.63384 R2 2.02978 0.00124 0.00100 -0.00097 -0.00004 2.02974 R3 2.02843 0.00099 -0.00087 0.00015 -0.00075 2.02769 R4 4.19644 -0.00498 -0.00003 0.00000 -0.00003 4.19641 R5 5.31578 -0.00216 0.00252 -0.00054 0.00198 5.31775 R6 4.98700 -0.00325 -0.00332 -0.00387 -0.00714 4.97986 R7 4.81341 -0.00276 -0.00723 0.00084 -0.00639 4.80702 R8 2.03344 -0.00001 0.00088 -0.00110 -0.00022 2.03322 R9 2.58076 0.00077 0.00149 -0.00065 0.00081 2.58157 R10 5.29497 -0.00215 0.00875 0.00129 0.01005 5.30502 R11 5.60324 -0.00052 0.00941 -0.00030 0.00916 5.61240 R12 5.41512 -0.00072 0.00598 0.00384 0.00977 5.42489 R13 5.34726 -0.00045 0.00748 0.00068 0.00818 5.35544 R14 5.35842 -0.00028 0.00333 0.00384 0.00714 5.36555 R15 4.96585 -0.00316 0.00575 -0.00239 0.00349 4.96934 R16 4.84500 -0.00277 -0.02026 -0.00066 -0.02097 4.82403 R17 5.47138 -0.00088 -0.01531 -0.00005 -0.01538 5.45599 R18 2.02624 0.00021 -0.00035 -0.00043 -0.00083 2.02541 R19 2.02876 0.00021 0.00060 -0.00049 0.00006 2.02883 R20 5.36682 -0.00050 0.00177 -0.00072 0.00105 5.36786 R21 4.33560 -0.00090 0.00001 0.00000 0.00001 4.33562 R22 4.80882 -0.00039 -0.00502 0.00211 -0.00294 4.80588 R23 5.06063 -0.00059 -0.00499 -0.00281 -0.00777 5.05286 R24 5.42288 -0.00045 -0.01952 -0.00081 -0.02034 5.40254 R25 4.85129 -0.00054 -0.02060 -0.00093 -0.02158 4.82972 R26 5.02906 -0.00044 0.00635 0.00004 0.00646 5.03552 R27 2.63421 0.00132 0.00003 0.00010 0.00019 2.63440 R28 2.02975 0.00138 0.00134 -0.00129 -0.00001 2.02974 R29 2.02860 0.00086 -0.00012 -0.00067 -0.00085 2.02776 R30 2.03300 0.00001 -0.00003 0.00014 0.00011 2.03311 R31 2.58154 0.00072 0.00098 -0.00038 0.00063 2.58217 R32 2.02609 0.00014 -0.00037 -0.00031 -0.00073 2.02536 R33 2.02891 0.00029 0.00109 -0.00104 0.00001 2.02893 A1 2.09093 -0.00045 -0.00073 -0.00007 -0.00053 2.09039 A2 2.07958 -0.00026 0.00138 0.00028 0.00174 2.08132 A3 2.14083 0.00121 0.00486 0.00080 0.00566 2.14649 A4 2.00487 -0.00016 0.00070 0.00022 0.00097 2.00584 A5 2.25367 0.00086 0.00281 -0.00101 0.00179 2.25546 A6 1.52467 0.00020 0.00326 -0.00018 0.00305 1.52772 A7 1.50418 0.00007 0.00164 -0.00154 0.00004 1.50422 A8 1.45204 0.00031 -0.01211 -0.00151 -0.01366 1.43838 A9 2.10445 0.00114 -0.01075 -0.00078 -0.01149 2.09296 A10 0.80501 0.00080 0.00011 -0.00008 0.00003 0.80504 A11 0.81297 0.00078 0.00070 0.00002 0.00077 0.81374 A12 0.71160 0.00082 0.00108 0.00018 0.00129 0.71288 A13 2.05586 0.00005 0.00075 0.00001 0.00079 2.05665 A14 2.13341 -0.00022 -0.00041 0.00089 0.00041 2.13382 A15 1.69616 -0.00055 -0.00285 -0.00018 -0.00303 1.69312 A16 1.89357 -0.00061 -0.00325 -0.00062 -0.00384 1.88973 A17 2.06625 0.00004 0.00093 -0.00059 0.00033 2.06658 A18 1.87278 0.00025 0.01119 0.00215 0.01337 1.88616 A19 2.09990 0.00034 0.01143 0.00221 0.01367 2.11357 A20 1.49255 0.00001 0.01185 0.00250 0.01427 1.50682 A21 1.88181 0.00020 0.01029 0.00181 0.01211 1.89392 A22 1.50104 0.00015 0.01086 0.00203 0.01278 1.51382 A23 1.73009 0.00028 -0.00350 -0.00013 -0.00364 1.72645 A24 1.91696 0.00036 -0.00282 -0.00035 -0.00314 1.91382 A25 0.88686 0.00053 -0.00116 -0.00007 -0.00122 0.88564 A26 0.99781 0.00052 -0.00046 -0.00024 -0.00068 0.99713 A27 0.74841 0.00043 -0.00065 -0.00021 -0.00081 0.74760 A28 0.74736 0.00020 -0.00057 -0.00029 -0.00085 0.74652 A29 0.98710 0.00052 -0.00026 -0.00009 -0.00032 0.98678 A30 0.92224 0.00042 0.00094 -0.00002 0.00093 0.92318 A31 2.10152 0.00002 0.00077 0.00016 0.00093 2.10245 A32 2.10918 -0.00012 0.00051 -0.00077 -0.00007 2.10910 A33 2.11852 0.00005 0.00404 0.00059 0.00464 2.12316 A34 2.01573 0.00003 0.00007 0.00052 0.00052 2.01625 A35 2.03811 0.00017 -0.01093 -0.00075 -0.01161 2.02650 A36 1.38813 0.00002 -0.01074 -0.00126 -0.01204 1.37609 A37 2.20165 0.00036 0.00354 0.00015 0.00374 2.20539 A38 1.46529 0.00011 0.00370 -0.00026 0.00342 1.46872 A39 1.49213 0.00014 0.00210 0.00109 0.00315 1.49528 A40 0.80264 0.00023 0.00054 -0.00013 0.00043 0.80307 A41 0.78934 0.00024 0.00064 -0.00027 0.00037 0.78971 A42 0.70746 0.00018 0.00087 0.00014 0.00102 0.70849 A43 0.80819 0.00079 -0.00117 -0.00014 -0.00129 0.80691 A44 0.81322 0.00078 0.00062 0.00001 0.00065 0.81388 A45 2.26933 0.00077 -0.00368 -0.00210 -0.00576 2.26357 A46 0.71177 0.00082 0.00106 0.00014 0.00123 0.71301 A47 2.15347 0.00118 0.00062 -0.00023 0.00040 2.15388 A48 1.53492 0.00012 -0.00125 -0.00083 -0.00210 1.53282 A49 1.43204 0.00036 -0.00436 -0.00006 -0.00448 1.42755 A50 1.51961 -0.00002 -0.00458 -0.00284 -0.00742 1.51220 A51 2.08262 0.00120 -0.00204 0.00068 -0.00135 2.08127 A52 2.09156 -0.00051 -0.00043 -0.00078 -0.00123 2.09033 A53 2.07870 -0.00013 0.00222 0.00046 0.00280 2.08150 A54 2.00253 -0.00020 0.00038 0.00111 0.00170 2.00423 A55 0.88317 0.00056 -0.00016 0.00023 0.00006 0.88323 A56 0.98930 0.00058 0.00186 0.00048 0.00234 0.99164 A57 1.91157 0.00001 -0.00297 -0.00134 -0.00432 1.90726 A58 1.72176 0.00031 -0.00105 0.00043 -0.00060 1.72116 A59 0.74484 0.00043 0.00048 0.00012 0.00063 0.74547 A60 0.74325 0.00024 0.00080 -0.00007 0.00076 0.74401 A61 2.14620 0.00006 -0.00518 -0.00204 -0.00719 2.13901 A62 0.97960 0.00052 0.00170 0.00058 0.00229 0.98189 A63 0.91173 0.00045 0.00350 0.00090 0.00439 0.91612 A64 1.53508 -0.00026 -0.00366 -0.00143 -0.00510 1.52998 A65 1.90295 0.00038 0.00106 0.00080 0.00188 1.90483 A66 1.68743 -0.00053 -0.00020 0.00051 0.00031 1.68774 A67 1.92132 -0.00006 -0.00425 -0.00172 -0.00596 1.91536 A68 1.87836 -0.00054 0.00113 0.00068 0.00181 1.88017 A69 1.54369 -0.00013 -0.00489 -0.00170 -0.00661 1.53708 A70 2.05941 0.00009 -0.00090 -0.00019 -0.00109 2.05832 A71 2.13274 -0.00026 0.00038 0.00059 0.00095 2.13369 A72 2.06927 0.00001 -0.00071 -0.00066 -0.00140 2.06787 A73 0.80210 0.00027 0.00084 -0.00018 0.00066 0.80276 A74 0.79303 0.00023 -0.00062 -0.00046 -0.00106 0.79197 A75 2.22260 0.00026 -0.00395 -0.00160 -0.00552 2.21709 A76 0.70804 0.00016 0.00080 0.00001 0.00082 0.70886 A77 2.01057 0.00030 -0.00070 0.00116 0.00051 2.01108 A78 1.48630 -0.00003 -0.00383 -0.00208 -0.00591 1.48040 A79 2.13146 0.00001 -0.00008 -0.00038 -0.00043 2.13104 A80 1.36268 0.00015 -0.00157 0.00065 -0.00093 1.36175 A81 1.50726 0.00005 -0.00345 -0.00018 -0.00367 1.50359 A82 2.10149 -0.00003 0.00136 0.00019 0.00158 2.10306 A83 2.10954 -0.00012 0.00045 -0.00117 -0.00074 2.10880 A84 2.01354 0.00010 0.00002 0.00115 0.00122 2.01476 D1 -0.28633 -0.00105 0.00699 0.00367 0.01066 -0.27568 D2 3.11005 -0.00046 0.00116 0.00239 0.00356 3.11361 D3 -2.28516 -0.00096 -0.00377 0.00162 -0.00216 -2.28732 D4 -1.95047 -0.00091 -0.00438 0.00159 -0.00276 -1.95323 D5 -2.92134 0.00090 0.00289 0.00269 0.00561 -2.91573 D6 0.47504 0.00149 -0.00294 0.00141 -0.00148 0.47356 D7 1.36301 0.00099 -0.00787 0.00064 -0.00720 1.35581 D8 1.69770 0.00104 -0.00848 0.00061 -0.00780 1.68990 D9 1.59336 -0.00018 0.01517 0.00400 0.01918 1.61254 D10 -1.29344 0.00041 0.00934 0.00272 0.01208 -1.28136 D11 -0.40547 -0.00009 0.00441 0.00195 0.00636 -0.39911 D12 -0.07077 -0.00004 0.00380 0.00192 0.00576 -0.06501 D13 2.55609 -0.00018 0.00100 -0.00123 -0.00028 2.55581 D14 3.00811 -0.00028 0.00080 -0.00147 -0.00070 3.00741 D15 -1.97508 -0.00014 -0.00229 -0.00239 -0.00475 -1.97984 D16 2.13441 -0.00032 0.00033 -0.00130 -0.00100 2.13341 D17 3.08253 0.00028 0.00347 0.00124 0.00474 3.08726 D18 -2.74864 0.00017 0.00327 0.00100 0.00431 -2.74432 D19 -1.44865 0.00031 0.00018 0.00007 0.00026 -1.44838 D20 2.66085 0.00013 0.00280 0.00117 0.00401 2.66486 D21 2.07807 -0.00011 0.00231 0.00095 0.00327 2.08133 D22 2.53009 -0.00022 0.00211 0.00070 0.00285 2.53293 D23 -2.45311 -0.00008 -0.00098 -0.00022 -0.00121 -2.45431 D24 1.65638 -0.00025 0.00164 0.00088 0.00255 1.65893 D25 -0.41368 -0.00084 0.00512 -0.00123 0.00387 -0.40981 D26 3.09942 -0.00063 0.00046 -0.00104 -0.00061 3.09881 D27 1.26862 -0.00077 -0.00618 -0.00243 -0.00864 1.25998 D28 2.98416 -0.00025 -0.00071 -0.00260 -0.00333 2.98083 D29 0.21407 -0.00004 -0.00537 -0.00242 -0.00781 0.20626 D30 -1.61673 -0.00018 -0.01201 -0.00381 -0.01584 -1.63257 D31 -1.28460 0.00026 0.01096 -0.00033 0.01064 -1.27396 D32 2.22849 0.00047 0.00630 -0.00014 0.00616 2.23465 D33 0.39770 0.00033 -0.00034 -0.00153 -0.00186 0.39583 D34 -1.62760 -0.00002 0.01233 -0.00003 0.01227 -1.61533 D35 1.88550 0.00019 0.00767 0.00015 0.00779 1.89328 D36 0.05470 0.00005 0.00103 -0.00124 -0.00024 0.05446 D37 -1.46822 0.00041 0.00661 0.00182 0.00840 -1.45982 D38 -2.47117 0.00001 0.00479 0.00154 0.00627 -2.46490 D39 -1.98960 -0.00007 0.00264 -0.00177 0.00092 -1.98868 D40 2.65654 0.00013 0.00276 0.00168 0.00440 2.66094 D41 1.65358 -0.00027 0.00093 0.00140 0.00227 1.65586 D42 2.13516 -0.00035 -0.00122 -0.00191 -0.00308 2.13208 D43 3.08390 0.00024 0.00206 0.00114 0.00319 3.08709 D44 2.08094 -0.00016 0.00024 0.00086 0.00106 2.08201 D45 2.56252 -0.00023 -0.00191 -0.00245 -0.00429 2.55823 D46 -2.74701 0.00014 0.00145 0.00096 0.00241 -2.74461 D47 2.53322 -0.00026 -0.00038 0.00068 0.00028 2.53350 D48 3.01479 -0.00034 -0.00253 -0.00263 -0.00507 3.00972 D49 -2.42777 0.00008 0.00257 0.00048 0.00304 -2.42473 D50 2.44019 -0.00008 -0.00232 -0.00106 -0.00333 2.43686 D51 -3.12554 -0.00004 -0.00125 -0.00088 -0.00211 -3.12766 D52 -1.72447 0.00022 0.00517 0.00138 0.00653 -1.71794 D53 -3.13969 0.00005 0.00028 -0.00016 0.00016 -3.13954 D54 -2.42224 0.00009 0.00135 0.00001 0.00138 -2.42086 D55 3.13232 0.00006 0.00245 0.00094 0.00335 3.13567 D56 1.71710 -0.00010 -0.00244 -0.00059 -0.00302 1.71408 D57 2.43455 -0.00006 -0.00137 -0.00042 -0.00180 2.43275 D58 0.93314 -0.00074 0.00362 0.00092 0.00453 0.93767 D59 -1.66436 -0.00025 -0.00034 -0.00135 -0.00164 -1.66600 D60 -2.67567 -0.00022 -0.00139 -0.00171 -0.00305 -2.67872 D61 -2.14722 -0.00016 -0.00271 0.00142 -0.00129 -2.14851 D62 2.48453 -0.00013 -0.00352 -0.00192 -0.00541 2.47912 D63 1.47323 -0.00010 -0.00456 -0.00227 -0.00682 1.46641 D64 2.00167 -0.00004 -0.00589 0.00085 -0.00506 1.99661 D65 -2.08636 0.00015 0.00292 -0.00053 0.00241 -2.08395 D66 -3.09767 0.00019 0.00188 -0.00088 0.00101 -3.09666 D67 -2.56922 0.00025 0.00055 0.00224 0.00276 -2.56646 D68 -2.54378 0.00000 0.00372 -0.00012 0.00358 -2.54020 D69 2.72809 0.00004 0.00267 -0.00048 0.00217 2.73027 D70 -3.02664 0.00010 0.00134 0.00265 0.00393 -3.02271 D71 2.03046 0.00027 -0.00174 -0.00140 -0.00318 2.02728 D72 -2.56386 0.00023 -0.00210 0.00150 -0.00054 -2.56440 D73 -3.02026 0.00005 -0.00189 0.00169 -0.00014 -3.02040 D74 -2.14711 -0.00014 -0.00415 0.00128 -0.00279 -2.14991 D75 1.98764 0.00005 -0.00145 0.00188 0.00051 1.98815 D76 -2.08386 0.00018 0.00107 -0.00047 0.00058 -2.08328 D77 -2.54026 -0.00001 0.00128 -0.00027 0.00098 -2.53929 D78 -1.66711 -0.00020 -0.00098 -0.00068 -0.00168 -1.66879 D79 2.46764 -0.00001 0.00172 -0.00008 0.00163 2.46927 D80 -3.09592 0.00017 0.00040 -0.00090 -0.00053 -3.09644 D81 2.73087 -0.00002 0.00061 -0.00070 -0.00013 2.73074 D82 -2.67917 -0.00021 -0.00165 -0.00111 -0.00278 -2.68195 D83 1.45558 -0.00002 0.00105 -0.00051 0.00053 1.45611 D84 2.01083 0.00007 0.00055 -0.00073 -0.00018 2.01065 D85 0.97375 -0.00015 0.00278 0.00084 0.00364 0.97739 D86 -0.39744 -0.00016 0.00228 0.00083 0.00311 -0.39434 D87 -0.06344 -0.00010 0.00227 0.00074 0.00302 -0.06043 D88 1.64443 -0.00053 -0.00328 -0.00097 -0.00428 1.64015 D89 -1.27113 0.00030 0.00326 0.00040 0.00363 -1.26750 D90 -2.30292 -0.00086 0.00400 0.00294 0.00694 -2.29598 D91 -1.96893 -0.00080 0.00398 0.00285 0.00686 -1.96207 D92 -0.26105 -0.00123 -0.00157 0.00114 -0.00045 -0.26150 D93 3.10657 -0.00040 0.00497 0.00251 0.00747 3.11404 D94 1.35153 0.00104 -0.00165 0.00094 -0.00066 1.35087 D95 1.68552 0.00109 -0.00167 0.00085 -0.00074 1.68478 D96 -2.88979 0.00066 -0.00722 -0.00087 -0.00804 -2.89783 D97 0.47784 0.00149 -0.00068 0.00051 -0.00013 0.47771 D98 0.38920 0.00038 0.00202 -0.00051 0.00154 0.39074 D99 -1.26729 0.00019 0.00329 -0.00127 0.00199 -1.26530 D100 2.25209 0.00035 -0.00264 -0.00205 -0.00468 2.24741 D101 0.04777 0.00006 0.00261 -0.00040 0.00222 0.04999 D102 -1.60872 -0.00012 0.00388 -0.00117 0.00267 -1.60605 D103 1.91066 0.00004 -0.00205 -0.00195 -0.00400 1.90665 D104 1.24605 -0.00068 0.00010 -0.00018 -0.00003 1.24602 D105 -0.41044 -0.00086 0.00137 -0.00095 0.00043 -0.41002 D106 3.10894 -0.00070 -0.00455 -0.00172 -0.00625 3.10269 D107 -1.66829 0.00014 0.00674 0.00114 0.00789 -1.66040 D108 2.95841 -0.00004 0.00801 0.00038 0.00834 2.96675 D109 0.19460 0.00012 0.00208 -0.00040 0.00167 0.19627 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.028659 0.001800 NO RMS Displacement 0.003726 0.001200 NO Predicted change in Energy=-1.795588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941340 -0.105990 -0.283493 2 6 0 -0.332607 0.377699 0.009232 3 1 0 1.800326 0.334800 0.187169 4 1 0 1.127627 -0.544225 -1.245047 5 1 0 -0.446689 0.997020 0.881618 6 6 0 -1.456783 -0.123300 -0.583631 7 1 0 -1.396110 -0.618556 -1.532207 8 1 0 -2.430242 0.239391 -0.312582 9 6 0 0.853033 -2.038965 0.806040 10 6 0 -0.291099 -2.584089 0.225335 11 1 0 1.818358 -2.442384 0.562988 12 1 0 0.784418 -1.588595 1.777575 13 1 0 -0.165822 -3.225262 -0.629484 14 6 0 -1.545799 -2.131587 0.522135 15 1 0 -1.737115 -1.626974 1.448131 16 1 0 -2.408999 -2.544107 0.034833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393766 0.000000 3 H 1.074093 2.140772 0.000000 4 H 1.073005 2.134348 1.810097 0.000000 5 H 2.121495 1.075933 2.443332 3.062125 0.000000 6 C 2.416894 1.366110 3.378275 2.700708 2.102941 7 H 2.699201 2.121226 3.752645 2.541109 3.055821 8 H 3.389352 2.126680 4.261052 3.760582 2.436104 9 C 2.220647 2.807296 2.629662 2.552765 3.303361 10 C 2.814034 2.969952 3.591021 2.887187 3.644072 11 H 2.635228 3.589731 2.802556 2.710924 4.130553 12 H 2.543766 2.870731 2.694607 3.216325 3.000628 13 H 3.327969 3.662936 4.148096 3.039718 4.493326 14 C 3.307255 2.833976 4.170350 3.576291 3.335484 15 H 3.533559 2.839329 4.236989 4.078272 2.978503 16 H 4.155781 3.584551 5.101934 4.259735 4.136096 6 7 8 9 10 6 C 0.000000 7 H 1.071801 0.000000 8 H 1.073609 1.814660 0.000000 9 C 3.306994 3.541696 4.149954 0.000000 10 C 2.840551 2.858903 3.582922 1.394065 0.000000 11 H 4.173659 4.248411 5.099916 1.074092 2.141004 12 H 3.570065 4.080483 4.247862 1.073043 2.134759 13 H 3.360186 3.020503 4.151126 2.122756 1.075877 14 C 2.294310 2.555776 2.664682 2.417349 1.366426 15 H 2.543163 3.164745 2.657792 2.700164 2.121854 16 H 2.673859 2.681288 2.805176 3.389805 2.126826 11 12 13 14 15 11 H 0.000000 12 H 1.809202 0.000000 13 H 2.443738 3.061955 0.000000 14 C 3.378729 2.702014 2.103969 0.000000 15 H 3.753633 2.543253 3.056136 1.071777 0.000000 16 H 4.261436 3.761391 2.436623 1.073662 1.813828 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 1.082971 1.210957 0.255428 2 6 0 1.449351 -0.007176 -0.314223 3 1 0 1.385320 2.130137 -0.210799 4 1 0 0.933580 1.269793 1.316352 5 1 0 1.798437 -0.001121 -1.331933 6 6 0 1.120035 -1.205651 0.252757 7 1 0 0.910689 -1.271172 1.301870 8 1 0 1.380113 -2.130885 -0.225717 9 6 0 -1.078560 1.212208 -0.253547 10 6 0 -1.453888 -0.005580 0.311729 11 1 0 -1.385671 2.131851 0.208636 12 1 0 -0.918826 1.271627 -1.312969 13 1 0 -1.828725 0.001115 1.320175 14 6 0 -1.118345 -1.204812 -0.250744 15 1 0 -0.895349 -1.271467 -1.296944 16 1 0 -1.388953 -2.129559 0.222926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5554103 3.5476994 2.2834350 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4167064089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613073993 A.U. after 11 cycles Convg = 0.3596D-08 -V/T = 2.0023 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 -0.000847178 -0.020687799 0.011577812 2 6 0.000193619 0.000181809 -0.000276342 3 1 -0.000038437 -0.000286746 0.000328863 4 1 0.000086690 -0.000011140 -0.000208028 5 1 0.000002209 0.000273248 -0.000144216 6 6 -0.000555910 -0.004238512 0.002092450 7 1 -0.000003625 -0.000016386 -0.000204488 8 1 0.000056079 0.000022219 0.000185072 9 6 0.000987684 0.020596447 -0.011381344 10 6 0.000068882 -0.000406117 0.000708268 11 1 0.000050656 0.000292269 -0.000459791 12 1 -0.000040330 -0.000110857 0.000211718 13 1 0.000014544 0.000409944 -0.000310058 14 6 -0.000134812 0.004071974 -0.002030498 15 1 0.000042623 -0.000200664 0.000260897 16 1 0.000117306 0.000110310 -0.000350314 ------------------------------------------------------------------- Cartesian Forces: Max 0.020687799 RMS 0.004922239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004983117 RMS 0.000740019 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 7 8 9 10 DE= -5.27D-05 DEPred=-1.80D-05 R= 2.94D+00 SS= 1.41D+00 RLast= 8.39D-02 DXNew= 2.4000D+00 2.5169D-01 Trust test= 2.94D+00 RLast= 8.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00588 0.01329 0.01568 0.01842 0.01942 Eigenvalues --- 0.02503 0.03066 0.03324 0.03801 0.03975 Eigenvalues --- 0.04016 0.04451 0.04635 0.04735 0.05391 Eigenvalues --- 0.05472 0.05801 0.05933 0.06055 0.06406 Eigenvalues --- 0.06628 0.07389 0.09221 0.09503 0.09646 Eigenvalues --- 0.10689 0.25683 0.26180 0.26317 0.26601 Eigenvalues --- 0.27688 0.28160 0.29291 0.29703 0.32175 Eigenvalues --- 0.32356 0.33196 0.36526 0.36607 0.40353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.95250973D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05970 -1.65275 0.91082 -0.34033 0.02256 Iteration 1 RMS(Cart)= 0.00216932 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00001120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001120 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63384 0.00126 0.00040 -0.00041 -0.00001 2.63383 R2 2.02974 0.00127 -0.00056 0.00056 0.00000 2.02974 R3 2.02769 0.00099 -0.00037 0.00041 0.00000 2.02768 R4 4.19641 -0.00498 0.00000 0.00000 0.00000 4.19641 R5 5.31775 -0.00229 0.00095 -0.00059 0.00036 5.31812 R6 4.97986 -0.00318 -0.00665 -0.00144 -0.00809 4.97177 R7 4.80702 -0.00259 -0.00221 0.00263 0.00043 4.80745 R8 2.03322 0.00004 -0.00025 0.00039 0.00014 2.03336 R9 2.58157 0.00059 0.00070 -0.00004 0.00065 2.58223 R10 5.30502 -0.00227 0.00406 0.00105 0.00511 5.31013 R11 5.61240 -0.00074 0.00312 0.00014 0.00327 5.61566 R12 5.42489 -0.00072 0.00514 0.00444 0.00958 5.43448 R13 5.35544 -0.00060 0.00337 0.00098 0.00435 5.35979 R14 5.36555 -0.00030 0.00521 0.00438 0.00959 5.37514 R15 4.96934 -0.00314 -0.00289 -0.00037 -0.00325 4.96609 R16 4.82403 -0.00257 -0.00691 0.00081 -0.00609 4.81794 R17 5.45599 -0.00080 -0.00406 0.00145 -0.00260 5.45339 R18 2.02541 0.00028 -0.00067 0.00067 -0.00004 2.02537 R19 2.02883 0.00020 -0.00034 0.00039 0.00006 2.02888 R20 5.36786 -0.00068 0.00096 -0.00062 0.00033 5.36820 R21 4.33562 -0.00092 0.00002 0.00000 0.00001 4.33562 R22 4.80588 -0.00028 0.00019 0.00296 0.00315 4.80903 R23 5.05286 -0.00052 -0.00554 -0.00090 -0.00645 5.04641 R24 5.40254 -0.00040 -0.00527 0.00088 -0.00437 5.39817 R25 4.82972 -0.00036 -0.00690 0.00063 -0.00626 4.82346 R26 5.03552 -0.00045 0.00059 0.00088 0.00148 5.03700 R27 2.63440 0.00123 0.00042 -0.00051 -0.00008 2.63432 R28 2.02974 0.00135 -0.00046 0.00052 0.00007 2.02981 R29 2.02776 0.00090 -0.00059 0.00052 -0.00008 2.02768 R30 2.03311 0.00000 0.00006 0.00002 0.00008 2.03319 R31 2.58217 0.00053 0.00070 -0.00023 0.00049 2.58266 R32 2.02536 0.00022 -0.00053 0.00051 -0.00002 2.02535 R33 2.02893 0.00025 -0.00036 0.00042 0.00006 2.02899 A1 2.09039 -0.00044 -0.00047 -0.00046 -0.00090 2.08949 A2 2.08132 -0.00029 0.00049 0.00050 0.00100 2.08232 A3 2.14649 0.00116 0.00257 0.00095 0.00350 2.14999 A4 2.00584 -0.00017 0.00157 -0.00032 0.00123 2.00707 A5 2.25546 0.00086 -0.00162 -0.00046 -0.00208 2.25338 A6 1.52772 0.00019 -0.00001 -0.00018 -0.00016 1.52756 A7 1.50422 0.00009 -0.00280 -0.00072 -0.00352 1.50070 A8 1.43838 0.00045 -0.00572 -0.00032 -0.00605 1.43233 A9 2.09296 0.00125 -0.00387 0.00007 -0.00380 2.08916 A10 0.80504 0.00080 -0.00007 0.00024 0.00017 0.80520 A11 0.81374 0.00076 0.00037 -0.00014 0.00024 0.81398 A12 0.71288 0.00081 0.00114 0.00006 0.00120 0.71408 A13 2.05665 0.00005 0.00001 -0.00020 -0.00021 2.05644 A14 2.13382 -0.00022 0.00116 0.00020 0.00136 2.13518 A15 1.69312 -0.00053 -0.00087 -0.00033 -0.00120 1.69192 A16 1.88973 -0.00058 -0.00142 -0.00061 -0.00202 1.88771 A17 2.06658 0.00004 -0.00063 0.00006 -0.00058 2.06600 A18 1.88616 0.00017 0.00495 0.00110 0.00605 1.89221 A19 2.11357 0.00026 0.00501 0.00113 0.00614 2.11972 A20 1.50682 -0.00008 0.00541 0.00125 0.00666 1.51347 A21 1.89392 0.00013 0.00441 0.00110 0.00551 1.89943 A22 1.51382 0.00006 0.00482 0.00119 0.00601 1.51983 A23 1.72645 0.00030 -0.00097 -0.00042 -0.00140 1.72505 A24 1.91382 0.00036 -0.00093 -0.00066 -0.00158 1.91223 A25 0.88564 0.00051 -0.00023 -0.00016 -0.00040 0.88525 A26 0.99713 0.00050 -0.00017 -0.00026 -0.00042 0.99670 A27 0.74760 0.00042 -0.00027 -0.00033 -0.00059 0.74701 A28 0.74652 0.00020 -0.00042 -0.00022 -0.00064 0.74588 A29 0.98678 0.00048 0.00018 -0.00033 -0.00014 0.98663 A30 0.92318 0.00037 0.00068 -0.00036 0.00033 0.92351 A31 2.10245 0.00003 -0.00010 0.00069 0.00060 2.10305 A32 2.10910 -0.00012 -0.00109 -0.00060 -0.00166 2.10745 A33 2.12316 0.00002 0.00197 0.00069 0.00265 2.12581 A34 2.01625 0.00000 0.00178 -0.00046 0.00130 2.01755 A35 2.02650 0.00027 -0.00383 -0.00008 -0.00390 2.02260 A36 1.37609 0.00011 -0.00486 -0.00037 -0.00524 1.37085 A37 2.20539 0.00035 0.00043 0.00041 0.00084 2.20624 A38 1.46872 0.00011 -0.00035 0.00009 -0.00025 1.46846 A39 1.49528 0.00015 0.00164 0.00055 0.00222 1.49750 A40 0.80307 0.00022 0.00006 -0.00005 0.00002 0.80308 A41 0.78971 0.00022 -0.00011 0.00018 0.00007 0.78978 A42 0.70849 0.00016 0.00088 -0.00002 0.00086 0.70935 A43 0.80691 0.00080 -0.00033 -0.00017 -0.00050 0.80640 A44 0.81388 0.00075 0.00012 -0.00004 0.00009 0.81396 A45 2.26357 0.00082 -0.00442 -0.00130 -0.00572 2.25785 A46 0.71301 0.00081 0.00090 0.00008 0.00098 0.71399 A47 2.15388 0.00115 0.00054 0.00004 0.00057 2.15445 A48 1.53282 0.00015 -0.00185 -0.00070 -0.00252 1.53030 A49 1.42755 0.00045 -0.00243 0.00073 -0.00171 1.42585 A50 1.51220 0.00006 -0.00572 -0.00144 -0.00717 1.50502 A51 2.08127 0.00127 -0.00056 0.00126 0.00071 2.08198 A52 2.09033 -0.00047 -0.00176 0.00039 -0.00140 2.08893 A53 2.08150 -0.00020 0.00144 -0.00013 0.00132 2.08282 A54 2.00423 -0.00022 0.00256 -0.00035 0.00224 2.00647 A55 0.88323 0.00054 0.00034 0.00008 0.00041 0.88364 A56 0.99164 0.00056 0.00104 0.00042 0.00147 0.99310 A57 1.90726 0.00004 -0.00312 -0.00116 -0.00429 1.90297 A58 1.72116 0.00034 0.00003 0.00028 0.00031 1.72147 A59 0.74547 0.00042 0.00012 0.00000 0.00014 0.74561 A60 0.74401 0.00024 0.00005 0.00019 0.00025 0.74426 A61 2.13901 0.00011 -0.00464 -0.00149 -0.00613 2.13288 A62 0.98189 0.00049 0.00116 0.00029 0.00145 0.98334 A63 0.91612 0.00040 0.00200 0.00063 0.00262 0.91875 A64 1.52998 -0.00023 -0.00330 -0.00121 -0.00452 1.52547 A65 1.90483 0.00039 0.00085 0.00048 0.00134 1.90617 A66 1.68774 -0.00051 0.00039 0.00038 0.00077 1.68851 A67 1.91536 -0.00001 -0.00389 -0.00117 -0.00505 1.91031 A68 1.88017 -0.00052 0.00078 0.00061 0.00140 1.88157 A69 1.53708 -0.00010 -0.00392 -0.00129 -0.00522 1.53186 A70 2.05832 0.00008 -0.00062 -0.00060 -0.00121 2.05711 A71 2.13369 -0.00023 0.00084 0.00059 0.00142 2.13511 A72 2.06787 0.00001 -0.00121 -0.00021 -0.00142 2.06645 A73 0.80276 0.00026 0.00002 0.00014 0.00017 0.80292 A74 0.79197 0.00020 -0.00054 -0.00023 -0.00077 0.79121 A75 2.21709 0.00030 -0.00349 -0.00081 -0.00431 2.21278 A76 0.70886 0.00015 0.00060 -0.00003 0.00058 0.70943 A77 2.01108 0.00035 0.00067 0.00151 0.00219 2.01328 A78 1.48040 0.00002 -0.00439 -0.00111 -0.00550 1.47490 A79 2.13104 -0.00002 0.00007 -0.00026 -0.00019 2.13084 A80 1.36175 0.00020 -0.00053 0.00106 0.00053 1.36228 A81 1.50359 0.00010 -0.00129 -0.00031 -0.00159 1.50200 A82 2.10306 -0.00004 0.00054 0.00005 0.00059 2.10366 A83 2.10880 -0.00011 -0.00194 0.00013 -0.00183 2.10696 A84 2.01476 0.00006 0.00240 -0.00039 0.00204 2.01679 D1 -0.27568 -0.00111 0.00694 0.00171 0.00865 -0.26702 D2 3.11361 -0.00050 0.00465 0.00142 0.00609 3.11970 D3 -2.28732 -0.00095 0.00224 0.00069 0.00293 -2.28440 D4 -1.95323 -0.00087 0.00199 0.00070 0.00270 -1.95053 D5 -2.91573 0.00093 0.00293 0.00242 0.00534 -2.91039 D6 0.47356 0.00154 0.00064 0.00213 0.00277 0.47633 D7 1.35581 0.00110 -0.00177 0.00139 -0.00039 1.35542 D8 1.68990 0.00118 -0.00202 0.00141 -0.00062 1.68929 D9 1.61254 -0.00027 0.00867 0.00182 0.01050 1.62304 D10 -1.28136 0.00034 0.00638 0.00152 0.00793 -1.27343 D11 -0.39911 -0.00010 0.00397 0.00079 0.00477 -0.39434 D12 -0.06501 -0.00002 0.00372 0.00081 0.00454 -0.06047 D13 2.55581 -0.00017 -0.00197 -0.00088 -0.00285 2.55296 D14 3.00741 -0.00024 -0.00243 -0.00094 -0.00336 3.00405 D15 -1.97984 -0.00011 -0.00458 -0.00149 -0.00608 -1.98591 D16 2.13341 -0.00031 -0.00190 -0.00091 -0.00282 2.13059 D17 3.08726 0.00025 0.00315 0.00077 0.00392 3.09118 D18 -2.74432 0.00018 0.00269 0.00071 0.00341 -2.74091 D19 -1.44838 0.00032 0.00054 0.00015 0.00069 -1.44769 D20 2.66486 0.00011 0.00321 0.00074 0.00395 2.66881 D21 2.08133 -0.00013 0.00163 0.00073 0.00236 2.08370 D22 2.53293 -0.00020 0.00117 0.00067 0.00185 2.53479 D23 -2.45431 -0.00006 -0.00098 0.00012 -0.00086 -2.45518 D24 1.65893 -0.00027 0.00170 0.00070 0.00239 1.66132 D25 -0.40981 -0.00089 -0.00004 -0.00167 -0.00171 -0.41151 D26 3.09881 -0.00059 -0.00231 -0.00039 -0.00272 3.09608 D27 1.25998 -0.00071 -0.00535 -0.00124 -0.00661 1.25337 D28 2.98083 -0.00028 -0.00242 -0.00193 -0.00434 2.97649 D29 0.20626 0.00003 -0.00470 -0.00065 -0.00536 0.20090 D30 -1.63257 -0.00010 -0.00774 -0.00150 -0.00925 -1.64182 D31 -1.27396 0.00015 0.00267 -0.00084 0.00184 -1.27212 D32 2.23465 0.00046 0.00040 0.00043 0.00082 2.23547 D33 0.39583 0.00033 -0.00265 -0.00042 -0.00307 0.39276 D34 -1.61533 -0.00015 0.00332 -0.00077 0.00256 -1.61277 D35 1.89328 0.00015 0.00105 0.00050 0.00154 1.89483 D36 0.05446 0.00003 -0.00200 -0.00035 -0.00235 0.05211 D37 -1.45982 0.00037 0.00429 0.00153 0.00582 -1.45400 D38 -2.46490 -0.00002 0.00287 0.00130 0.00416 -2.46074 D39 -1.98868 -0.00007 -0.00275 0.00027 -0.00245 -1.99113 D40 2.66094 0.00010 0.00349 0.00122 0.00469 2.66563 D41 1.65586 -0.00028 0.00206 0.00099 0.00304 1.65889 D42 2.13208 -0.00033 -0.00356 -0.00003 -0.00357 2.12850 D43 3.08709 0.00023 0.00241 0.00097 0.00338 3.09047 D44 2.08201 -0.00016 0.00098 0.00075 0.00172 2.08373 D45 2.55823 -0.00020 -0.00464 -0.00028 -0.00489 2.55334 D46 -2.74461 0.00016 0.00191 0.00095 0.00286 -2.74174 D47 2.53350 -0.00023 0.00049 0.00073 0.00121 2.53470 D48 3.00972 -0.00027 -0.00514 -0.00030 -0.00540 3.00431 D49 -2.42473 0.00004 0.00141 0.00059 0.00199 -2.42274 D50 2.43686 -0.00004 -0.00191 -0.00032 -0.00223 2.43463 D51 -3.12766 -0.00004 -0.00120 0.00023 -0.00097 -3.12863 D52 -1.71794 0.00013 0.00325 0.00048 0.00373 -1.71421 D53 -3.13954 0.00005 -0.00007 -0.00043 -0.00049 -3.14002 D54 -2.42086 0.00005 0.00064 0.00012 0.00076 -2.42010 D55 3.13567 0.00007 0.00142 0.00060 0.00200 3.13768 D56 1.71408 -0.00001 -0.00190 -0.00032 -0.00222 1.71186 D57 2.43275 -0.00001 -0.00119 0.00023 -0.00096 2.43179 D58 0.93767 -0.00080 0.00246 0.00001 0.00247 0.94014 D59 -1.66600 -0.00024 -0.00182 -0.00091 -0.00271 -1.66872 D60 -2.67872 -0.00021 -0.00299 -0.00091 -0.00388 -2.68260 D61 -2.14851 -0.00017 0.00220 -0.00010 0.00208 -2.14643 D62 2.47912 -0.00009 -0.00298 -0.00092 -0.00389 2.47523 D63 1.46641 -0.00006 -0.00415 -0.00092 -0.00506 1.46135 D64 1.99661 -0.00002 0.00104 -0.00011 0.00091 1.99752 D65 -2.08395 0.00015 0.00004 -0.00037 -0.00032 -2.08427 D66 -3.09666 0.00017 -0.00113 -0.00037 -0.00149 -3.09815 D67 -2.56646 0.00022 0.00406 0.00044 0.00448 -2.56198 D68 -2.54020 -0.00003 0.00077 -0.00033 0.00044 -2.53976 D69 2.73027 -0.00001 -0.00040 -0.00033 -0.00073 2.72954 D70 -3.02271 0.00004 0.00479 0.00048 0.00524 -3.01747 D71 2.02728 0.00027 -0.00176 -0.00136 -0.00313 2.02414 D72 -2.56440 0.00022 0.00222 0.00087 0.00310 -2.56130 D73 -3.02040 0.00002 0.00264 0.00097 0.00361 -3.01679 D74 -2.14991 -0.00014 0.00131 0.00057 0.00188 -2.14802 D75 1.98815 0.00003 0.00324 0.00148 0.00472 1.99288 D76 -2.08328 0.00017 -0.00038 -0.00037 -0.00076 -2.08404 D77 -2.53929 -0.00003 0.00004 -0.00027 -0.00024 -2.53953 D78 -1.66879 -0.00019 -0.00130 -0.00067 -0.00197 -1.67076 D79 2.46927 -0.00002 0.00063 0.00024 0.00087 2.47014 D80 -3.09644 0.00016 -0.00173 -0.00027 -0.00201 -3.09845 D81 2.73074 -0.00004 -0.00131 -0.00017 -0.00149 2.72925 D82 -2.68195 -0.00020 -0.00264 -0.00058 -0.00322 -2.68517 D83 1.45611 -0.00003 -0.00071 0.00034 -0.00038 1.45573 D84 2.01065 0.00006 -0.00106 -0.00041 -0.00148 2.00917 D85 0.97739 -0.00015 0.00161 0.00085 0.00246 0.97985 D86 -0.39434 -0.00015 0.00189 0.00087 0.00277 -0.39157 D87 -0.06043 -0.00007 0.00172 0.00091 0.00265 -0.05778 D88 1.64015 -0.00046 -0.00275 -0.00051 -0.00326 1.63688 D89 -1.26750 0.00025 0.00227 0.00057 0.00284 -1.26465 D90 -2.29598 -0.00090 0.00570 0.00151 0.00722 -2.28876 D91 -1.96207 -0.00082 0.00554 0.00155 0.00710 -1.95497 D92 -0.26150 -0.00121 0.00106 0.00012 0.00119 -0.26031 D93 3.11404 -0.00050 0.00609 0.00121 0.00729 3.12134 D94 1.35087 0.00111 0.00001 0.00181 0.00182 1.35269 D95 1.68478 0.00119 -0.00015 0.00184 0.00170 1.68648 D96 -2.89783 0.00080 -0.00463 0.00042 -0.00421 -2.90204 D97 0.47771 0.00151 0.00040 0.00151 0.00190 0.47960 D98 0.39074 0.00035 -0.00067 -0.00036 -0.00103 0.38971 D99 -1.26530 0.00013 -0.00038 -0.00165 -0.00203 -1.26733 D100 2.24741 0.00040 -0.00407 -0.00091 -0.00497 2.24243 D101 0.04999 0.00002 -0.00034 -0.00030 -0.00065 0.04933 D102 -1.60605 -0.00020 -0.00005 -0.00159 -0.00165 -1.60770 D103 1.90665 0.00007 -0.00374 -0.00085 -0.00459 1.90206 D104 1.24602 -0.00065 -0.00130 -0.00017 -0.00147 1.24455 D105 -0.41002 -0.00087 -0.00101 -0.00146 -0.00246 -0.41248 D106 3.10269 -0.00060 -0.00470 -0.00072 -0.00541 3.09728 D107 -1.66040 0.00006 0.00368 0.00097 0.00464 -1.65576 D108 2.96675 -0.00016 0.00397 -0.00032 0.00365 2.97039 D109 0.19627 0.00010 0.00028 0.00042 0.00070 0.19697 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014180 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-8.251714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941566 -0.106439 -0.282003 2 6 0 -0.332600 0.378752 0.007239 3 1 0 1.799167 0.333647 0.191830 4 1 0 1.130301 -0.547436 -1.241815 5 1 0 -0.446705 1.004524 0.875102 6 6 0 -1.457644 -0.124181 -0.583129 7 1 0 -1.398452 -0.622939 -1.529940 8 1 0 -2.430139 0.240230 -0.310811 9 6 0 0.853561 -2.039955 0.806593 10 6 0 -0.291321 -2.584510 0.226932 11 1 0 1.818328 -2.440800 0.556998 12 1 0 0.787678 -1.590356 1.778628 13 1 0 -0.166211 -3.221427 -0.631138 14 6 0 -1.546488 -2.132171 0.523196 15 1 0 -1.739315 -1.629028 1.449667 16 1 0 -2.407890 -2.543032 0.031261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393762 0.000000 3 H 1.074091 2.140220 0.000000 4 H 1.073004 2.134957 1.810808 0.000000 5 H 2.121421 1.076009 2.441490 3.062166 0.000000 6 C 2.418099 1.366455 3.378903 2.703788 2.102953 7 H 2.701816 2.121873 3.755571 2.546234 3.055926 8 H 3.389603 2.126033 4.260095 3.763499 2.434039 9 C 2.220647 2.809998 2.627944 2.549544 3.311229 10 C 2.814225 2.971682 3.589848 2.885810 3.650402 11 H 2.630946 3.588677 2.798440 2.700729 4.135435 12 H 2.543991 2.875800 2.691249 3.213744 3.012219 13 H 3.324488 3.660123 4.144699 3.033825 4.495119 14 C 3.307922 2.836277 4.169348 3.576569 3.342487 15 H 3.536112 2.844403 4.237346 4.080271 2.989409 16 H 4.153791 3.583884 5.099058 4.256985 4.140467 6 7 8 9 10 6 C 0.000000 7 H 1.071781 0.000000 8 H 1.073639 1.815411 0.000000 9 C 3.308049 3.541029 4.150967 0.000000 10 C 2.840727 2.856590 3.583695 1.394024 0.000000 11 H 4.171163 4.243537 5.098087 1.074127 2.140144 12 H 3.573379 4.081873 4.251017 1.073002 2.135496 13 H 3.356045 3.013039 4.148620 2.121999 1.075918 14 C 2.294313 2.552463 2.665463 2.418481 1.366684 15 H 2.544831 3.163300 2.659068 2.702853 2.122432 16 H 2.670446 2.672653 2.804292 3.389880 2.125999 11 12 13 14 15 11 H 0.000000 12 H 1.810490 0.000000 13 H 2.441196 3.062233 0.000000 14 C 3.379109 2.705181 2.103361 0.000000 15 H 3.756682 2.548608 3.056165 1.071767 0.000000 16 H 4.260020 3.764643 2.433951 1.073695 1.815013 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 1.081683 1.212080 0.254629 2 6 0 1.451297 -0.006404 -0.312165 3 1 0 1.381942 2.130461 -0.214511 4 1 0 0.929018 1.273349 1.314948 5 1 0 1.807962 -0.000507 -1.327325 6 6 0 1.120088 -1.205713 0.252776 7 1 0 0.906781 -1.272750 1.300974 8 1 0 1.382102 -2.129614 -0.227282 9 6 0 -1.080040 1.212195 -0.253529 10 6 0 -1.454440 -0.006457 0.310397 11 1 0 -1.383480 2.130341 0.214105 12 1 0 -0.921061 1.274518 -1.312856 13 1 0 -1.824410 -0.000503 1.320687 14 6 0 -1.118100 -1.205986 -0.251593 15 1 0 -0.896497 -1.273929 -1.297997 16 1 0 -1.385286 -2.129661 0.226168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533345 3.5466524 2.2817741 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3802731078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613093306 A.U. after 10 cycles Convg = 0.5703D-08 -V/T = 2.0023 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 -0.001039429 -0.020704935 0.011576449 2 6 0.000115295 0.000118296 -0.000265519 3 1 0.000026185 -0.000179445 0.000094431 4 1 0.000103300 0.000092010 -0.000204797 5 1 0.000001742 0.000023950 -0.000025321 6 6 -0.000234529 -0.004265026 0.002296594 7 1 -0.000045201 0.000066310 -0.000216778 8 1 0.000013720 0.000003262 -0.000022580 9 6 0.000815098 0.020560445 -0.011580708 10 6 0.000025449 0.000075344 0.000431979 11 1 0.000052414 0.000212521 -0.000100623 12 1 0.000004649 -0.000203053 0.000241376 13 1 0.000021389 0.000243987 -0.000201962 14 6 0.000157534 0.004105610 -0.002223144 15 1 -0.000029745 -0.000236689 0.000250117 16 1 0.000012131 0.000087413 -0.000049514 ------------------------------------------------------------------- Cartesian Forces: Max 0.020704935 RMS 0.004931780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004955089 RMS 0.000735129 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 7 8 9 10 11 DE= -1.93D-05 DEPred=-8.25D-06 R= 2.34D+00 SS= 1.41D+00 RLast= 5.13D-02 DXNew= 2.4000D+00 1.5376D-01 Trust test= 2.34D+00 RLast= 5.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00543 0.00940 0.01362 0.01829 0.01937 Eigenvalues --- 0.02507 0.03066 0.03327 0.03797 0.03948 Eigenvalues --- 0.04016 0.04460 0.04648 0.04732 0.05026 Eigenvalues --- 0.05399 0.05540 0.05870 0.06051 0.06401 Eigenvalues --- 0.06599 0.07443 0.09199 0.09488 0.09646 Eigenvalues --- 0.10556 0.25648 0.26158 0.26332 0.26604 Eigenvalues --- 0.27691 0.28181 0.29288 0.29581 0.32173 Eigenvalues --- 0.32349 0.33185 0.36514 0.36600 0.38564 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.14466984D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32768 -2.06089 0.90386 -0.19006 0.01942 Iteration 1 RMS(Cart)= 0.00144953 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63383 0.00121 -0.00046 0.00015 -0.00031 2.63352 R2 2.02974 0.00125 0.00017 -0.00018 -0.00001 2.02972 R3 2.02768 0.00093 0.00040 -0.00010 0.00031 2.02799 R4 4.19641 -0.00496 0.00001 0.00000 0.00001 4.19643 R5 5.31812 -0.00235 -0.00135 -0.00052 -0.00187 5.31625 R6 4.97177 -0.00311 -0.00559 -0.00106 -0.00666 4.96511 R7 4.80745 -0.00255 0.00397 0.00125 0.00522 4.81266 R8 2.03336 -0.00001 0.00033 -0.00033 0.00000 2.03337 R9 2.58223 0.00047 -0.00003 0.00033 0.00031 2.58253 R10 5.31013 -0.00234 0.00140 0.00027 0.00167 5.31180 R11 5.61566 -0.00084 -0.00112 -0.00029 -0.00141 5.61425 R12 5.43448 -0.00074 0.00732 0.00198 0.00931 5.44378 R13 5.35979 -0.00069 0.00114 0.00043 0.00157 5.36136 R14 5.37514 -0.00034 0.00783 0.00226 0.01009 5.38523 R15 4.96609 -0.00307 -0.00388 -0.00048 -0.00436 4.96173 R16 4.81794 -0.00252 0.00159 0.00007 0.00166 4.81960 R17 5.45339 -0.00080 0.00235 -0.00023 0.00213 5.45552 R18 2.02537 0.00026 0.00046 -0.00021 0.00027 2.02564 R19 2.02888 0.00020 0.00013 -0.00011 0.00003 2.02891 R20 5.36820 -0.00076 -0.00126 -0.00054 -0.00180 5.36639 R21 4.33562 -0.00092 0.00000 0.00000 -0.00001 4.33562 R22 4.80903 -0.00028 0.00537 0.00158 0.00695 4.81598 R23 5.04641 -0.00048 -0.00374 -0.00061 -0.00436 5.04205 R24 5.39817 -0.00041 0.00169 -0.00052 0.00117 5.39934 R25 4.82346 -0.00033 0.00138 0.00001 0.00139 4.82485 R26 5.03700 -0.00044 -0.00007 0.00027 0.00019 5.03718 R27 2.63432 0.00114 -0.00052 0.00002 -0.00050 2.63382 R28 2.02981 0.00129 0.00019 -0.00027 -0.00008 2.02973 R29 2.02768 0.00088 0.00033 -0.00003 0.00030 2.02798 R30 2.03319 0.00002 0.00005 0.00010 0.00015 2.03334 R31 2.58266 0.00043 -0.00017 0.00029 0.00012 2.58278 R32 2.02535 0.00021 0.00035 -0.00009 0.00027 2.02561 R33 2.02899 0.00021 0.00014 -0.00023 -0.00008 2.02891 A1 2.08949 -0.00042 -0.00073 0.00023 -0.00052 2.08897 A2 2.08232 -0.00028 0.00061 0.00024 0.00084 2.08317 A3 2.14999 0.00112 0.00155 0.00017 0.00172 2.15171 A4 2.00707 -0.00021 0.00049 -0.00045 0.00008 2.00715 A5 2.25338 0.00089 -0.00235 -0.00013 -0.00248 2.25089 A6 1.52756 0.00022 -0.00105 -0.00038 -0.00142 1.52614 A7 1.50070 0.00013 -0.00319 -0.00024 -0.00342 1.49728 A8 1.43233 0.00049 -0.00117 -0.00001 -0.00118 1.43115 A9 2.08916 0.00126 0.00021 -0.00013 0.00008 2.08924 A10 0.80520 0.00078 0.00030 0.00017 0.00048 0.80568 A11 0.81398 0.00075 -0.00009 0.00008 -0.00001 0.81397 A12 0.71408 0.00077 0.00061 -0.00023 0.00037 0.71445 A13 2.05644 0.00005 -0.00041 -0.00001 -0.00043 2.05601 A14 2.13518 -0.00023 0.00117 0.00010 0.00128 2.13646 A15 1.69192 -0.00052 -0.00011 -0.00005 -0.00016 1.69177 A16 1.88771 -0.00056 -0.00074 -0.00019 -0.00093 1.88677 A17 2.06600 0.00004 -0.00049 -0.00015 -0.00066 2.06534 A18 1.89221 0.00013 0.00211 0.00005 0.00216 1.89437 A19 2.11972 0.00021 0.00225 0.00012 0.00237 2.12209 A20 1.51347 -0.00012 0.00244 0.00015 0.00259 1.51607 A21 1.89943 0.00009 0.00196 -0.00005 0.00192 1.90134 A22 1.51983 0.00001 0.00222 0.00007 0.00230 1.52212 A23 1.72505 0.00030 -0.00015 -0.00011 -0.00027 1.72478 A24 1.91223 0.00037 -0.00061 -0.00018 -0.00079 1.91144 A25 0.88525 0.00049 -0.00003 -0.00002 -0.00005 0.88520 A26 0.99670 0.00049 -0.00031 -0.00011 -0.00042 0.99628 A27 0.74701 0.00041 -0.00037 -0.00001 -0.00038 0.74663 A28 0.74588 0.00020 -0.00033 -0.00002 -0.00036 0.74552 A29 0.98663 0.00047 -0.00024 -0.00005 -0.00029 0.98634 A30 0.92351 0.00036 -0.00029 -0.00006 -0.00034 0.92316 A31 2.10305 0.00007 0.00065 0.00005 0.00069 2.10374 A32 2.10745 -0.00010 -0.00168 0.00041 -0.00129 2.10616 A33 2.12581 0.00000 0.00100 0.00014 0.00114 2.12694 A34 2.01755 -0.00007 0.00068 -0.00060 0.00010 2.01765 A35 2.02260 0.00029 0.00005 -0.00015 -0.00010 2.02250 A36 1.37085 0.00014 -0.00104 0.00010 -0.00093 1.36992 A37 2.20624 0.00035 0.00000 0.00034 0.00033 2.20657 A38 1.46846 0.00012 -0.00099 0.00033 -0.00066 1.46780 A39 1.49750 0.00014 0.00132 -0.00009 0.00123 1.49873 A40 0.80308 0.00022 -0.00012 0.00007 -0.00005 0.80303 A41 0.78978 0.00020 0.00005 0.00020 0.00025 0.79003 A42 0.70935 0.00013 0.00038 -0.00027 0.00010 0.70945 A43 0.80640 0.00078 -0.00011 0.00006 -0.00006 0.80634 A44 0.81396 0.00074 -0.00012 0.00004 -0.00008 0.81388 A45 2.25785 0.00086 -0.00379 -0.00054 -0.00433 2.25352 A46 0.71399 0.00078 0.00045 -0.00012 0.00033 0.71431 A47 2.15445 0.00112 0.00000 -0.00023 -0.00023 2.15421 A48 1.53030 0.00019 -0.00188 -0.00065 -0.00253 1.52777 A49 1.42585 0.00047 0.00055 0.00055 0.00110 1.42695 A50 1.50502 0.00012 -0.00462 -0.00052 -0.00515 1.49988 A51 2.08198 0.00126 0.00188 0.00064 0.00252 2.08450 A52 2.08893 -0.00044 -0.00057 0.00038 -0.00019 2.08874 A53 2.08282 -0.00018 0.00020 0.00043 0.00063 2.08345 A54 2.00647 -0.00028 0.00124 -0.00077 0.00049 2.00696 A55 0.88364 0.00052 0.00045 0.00021 0.00066 0.88430 A56 0.99310 0.00054 0.00087 0.00026 0.00113 0.99424 A57 1.90297 0.00007 -0.00284 -0.00086 -0.00369 1.89927 A58 1.72147 0.00034 0.00086 0.00031 0.00117 1.72265 A59 0.74561 0.00041 0.00006 0.00010 0.00016 0.74576 A60 0.74426 0.00023 0.00020 0.00009 0.00029 0.74455 A61 2.13288 0.00014 -0.00365 -0.00104 -0.00469 2.12819 A62 0.98334 0.00047 0.00078 0.00031 0.00110 0.98444 A63 0.91875 0.00038 0.00130 0.00040 0.00171 0.92046 A64 1.52547 -0.00019 -0.00288 -0.00088 -0.00375 1.52171 A65 1.90617 0.00039 0.00120 0.00049 0.00169 1.90786 A66 1.68851 -0.00051 0.00104 0.00030 0.00134 1.68985 A67 1.91031 0.00002 -0.00304 -0.00095 -0.00399 1.90632 A68 1.88157 -0.00051 0.00132 0.00042 0.00174 1.88332 A69 1.53186 -0.00007 -0.00311 -0.00095 -0.00406 1.52780 A70 2.05711 0.00007 -0.00093 0.00005 -0.00088 2.05623 A71 2.13511 -0.00023 0.00122 -0.00004 0.00119 2.13630 A72 2.06645 0.00002 -0.00081 -0.00010 -0.00090 2.06555 A73 0.80292 0.00025 0.00003 -0.00001 0.00002 0.80295 A74 0.79121 0.00019 -0.00048 0.00008 -0.00040 0.79081 A75 2.21278 0.00032 -0.00245 -0.00026 -0.00272 2.21006 A76 0.70943 0.00013 0.00020 -0.00022 -0.00003 0.70941 A77 2.01328 0.00034 0.00268 0.00081 0.00349 2.01677 A78 1.47490 0.00007 -0.00348 -0.00018 -0.00365 1.47125 A79 2.13084 -0.00003 -0.00056 -0.00040 -0.00096 2.12988 A80 1.36228 0.00020 0.00153 0.00092 0.00245 1.36473 A81 1.50200 0.00012 -0.00045 -0.00050 -0.00094 1.50106 A82 2.10366 0.00000 0.00011 0.00025 0.00036 2.10402 A83 2.10696 -0.00008 -0.00129 0.00037 -0.00092 2.10604 A84 2.01679 -0.00002 0.00122 -0.00072 0.00051 2.01730 D1 -0.26702 -0.00118 0.00558 0.00015 0.00573 -0.26129 D2 3.11970 -0.00056 0.00447 0.00047 0.00494 3.12464 D3 -2.28440 -0.00097 0.00346 0.00024 0.00370 -2.28069 D4 -1.95053 -0.00090 0.00350 0.00018 0.00368 -1.94685 D5 -2.91039 0.00091 0.00458 0.00023 0.00482 -2.90557 D6 0.47633 0.00153 0.00348 0.00055 0.00403 0.48036 D7 1.35542 0.00112 0.00247 0.00032 0.00279 1.35822 D8 1.68929 0.00120 0.00251 0.00026 0.00277 1.69206 D9 1.62304 -0.00033 0.00467 -0.00006 0.00461 1.62765 D10 -1.27343 0.00030 0.00357 0.00026 0.00382 -1.26961 D11 -0.39434 -0.00012 0.00256 0.00003 0.00259 -0.39175 D12 -0.06047 -0.00004 0.00260 -0.00003 0.00256 -0.05791 D13 2.55296 -0.00015 -0.00271 0.00014 -0.00256 2.55041 D14 3.00405 -0.00022 -0.00300 0.00004 -0.00295 3.00110 D15 -1.98591 -0.00007 -0.00440 -0.00040 -0.00479 -1.99070 D16 2.13059 -0.00030 -0.00276 -0.00009 -0.00284 2.12775 D17 3.09118 0.00022 0.00222 -0.00020 0.00201 3.09319 D18 -2.74091 0.00015 0.00193 -0.00030 0.00162 -2.73929 D19 -1.44769 0.00030 0.00052 -0.00074 -0.00022 -1.44791 D20 2.66881 0.00007 0.00217 -0.00044 0.00173 2.67053 D21 2.08370 -0.00012 0.00143 0.00027 0.00170 2.08540 D22 2.53479 -0.00019 0.00114 0.00017 0.00131 2.53609 D23 -2.45518 -0.00004 -0.00027 -0.00027 -0.00053 -2.45571 D24 1.66132 -0.00027 0.00138 0.00004 0.00142 1.66274 D25 -0.41151 -0.00089 -0.00293 -0.00043 -0.00336 -0.41487 D26 3.09608 -0.00054 -0.00195 0.00014 -0.00180 3.09429 D27 1.25337 -0.00065 -0.00324 -0.00017 -0.00339 1.24998 D28 2.97649 -0.00026 -0.00405 -0.00013 -0.00418 2.97231 D29 0.20090 0.00009 -0.00307 0.00044 -0.00262 0.19828 D30 -1.64182 -0.00003 -0.00436 0.00013 -0.00422 -1.64603 D31 -1.27212 0.00012 -0.00180 -0.00021 -0.00202 -1.27415 D32 2.23547 0.00046 -0.00082 0.00036 -0.00046 2.23501 D33 0.39276 0.00035 -0.00211 0.00005 -0.00206 0.39070 D34 -1.61277 -0.00018 -0.00166 -0.00012 -0.00178 -1.61455 D35 1.89483 0.00017 -0.00068 0.00045 -0.00022 1.89461 D36 0.05211 0.00006 -0.00197 0.00014 -0.00182 0.05030 D37 -1.45400 0.00032 0.00329 -0.00003 0.00326 -1.45074 D38 -2.46074 -0.00003 0.00250 0.00020 0.00270 -2.45804 D39 -1.99113 -0.00004 -0.00204 0.00029 -0.00174 -1.99288 D40 2.66563 0.00007 0.00307 0.00018 0.00325 2.66888 D41 1.65889 -0.00028 0.00227 0.00041 0.00269 1.66159 D42 2.12850 -0.00029 -0.00226 0.00050 -0.00176 2.12675 D43 3.09047 0.00021 0.00236 0.00007 0.00243 3.09290 D44 2.08373 -0.00015 0.00157 0.00030 0.00188 2.08560 D45 2.55334 -0.00015 -0.00296 0.00039 -0.00257 2.55077 D46 -2.74174 0.00015 0.00218 -0.00002 0.00215 -2.73959 D47 2.53470 -0.00021 0.00139 0.00021 0.00160 2.53630 D48 3.00431 -0.00022 -0.00315 0.00030 -0.00285 3.00146 D49 -2.42274 0.00004 0.00101 0.00020 0.00122 -2.42152 D50 2.43463 -0.00003 -0.00102 -0.00033 -0.00136 2.43327 D51 -3.12863 -0.00003 -0.00017 -0.00018 -0.00036 -3.12898 D52 -1.71421 0.00012 0.00133 0.00028 0.00162 -1.71259 D53 -3.14002 0.00006 -0.00071 -0.00024 -0.00095 -3.14098 D54 -2.42010 0.00005 0.00014 -0.00010 0.00005 -2.42005 D55 3.13768 0.00006 0.00117 0.00036 0.00153 3.13921 D56 1.71186 0.00000 -0.00087 -0.00017 -0.00105 1.71082 D57 2.43179 -0.00001 -0.00002 -0.00002 -0.00005 2.43175 D58 0.94014 -0.00078 0.00067 0.00014 0.00082 0.94096 D59 -1.66872 -0.00023 -0.00213 -0.00030 -0.00243 -1.67115 D60 -2.68260 -0.00019 -0.00266 0.00007 -0.00259 -2.68519 D61 -2.14643 -0.00021 0.00212 -0.00053 0.00159 -2.14484 D62 2.47523 -0.00007 -0.00232 -0.00025 -0.00257 2.47266 D63 1.46135 -0.00003 -0.00284 0.00012 -0.00273 1.45862 D64 1.99752 -0.00005 0.00194 -0.00049 0.00145 1.99897 D65 -2.08427 0.00013 -0.00108 -0.00016 -0.00124 -2.08551 D66 -3.09815 0.00018 -0.00161 0.00021 -0.00140 -3.09955 D67 -2.56198 0.00016 0.00317 -0.00039 0.00278 -2.55919 D68 -2.53976 -0.00005 -0.00079 -0.00004 -0.00083 -2.54059 D69 2.72954 0.00000 -0.00131 0.00033 -0.00098 2.72856 D70 -3.01747 -0.00002 0.00347 -0.00028 0.00320 -3.01427 D71 2.02414 0.00025 -0.00247 -0.00033 -0.00280 2.02134 D72 -2.56130 0.00017 0.00320 -0.00046 0.00273 -2.55857 D73 -3.01679 -0.00003 0.00353 -0.00035 0.00318 -3.01361 D74 -2.14802 -0.00018 0.00284 -0.00027 0.00256 -2.14546 D75 1.99288 -0.00002 0.00447 -0.00012 0.00435 1.99722 D76 -2.08404 0.00015 -0.00091 -0.00020 -0.00111 -2.08515 D77 -2.53953 -0.00005 -0.00058 -0.00009 -0.00066 -2.54019 D78 -1.67076 -0.00020 -0.00127 -0.00001 -0.00128 -1.67204 D79 2.47014 -0.00004 0.00036 0.00014 0.00050 2.47064 D80 -3.09845 0.00018 -0.00151 0.00034 -0.00116 -3.09962 D81 2.72925 -0.00002 -0.00118 0.00046 -0.00072 2.72853 D82 -2.68517 -0.00017 -0.00187 0.00053 -0.00134 -2.68651 D83 1.45573 -0.00001 -0.00024 0.00068 0.00045 1.45617 D84 2.00917 0.00004 -0.00131 -0.00027 -0.00159 2.00758 D85 0.97985 -0.00013 0.00140 0.00011 0.00152 0.98137 D86 -0.39157 -0.00015 0.00173 -0.00032 0.00141 -0.39016 D87 -0.05778 -0.00008 0.00173 -0.00037 0.00136 -0.05642 D88 1.63688 -0.00042 -0.00160 -0.00124 -0.00284 1.63404 D89 -1.26465 0.00022 0.00091 -0.00080 0.00010 -1.26455 D90 -2.28876 -0.00095 0.00496 0.00048 0.00545 -2.28332 D91 -1.95497 -0.00088 0.00496 0.00043 0.00540 -1.94958 D92 -0.26031 -0.00122 0.00164 -0.00044 0.00120 -0.25911 D93 3.12134 -0.00058 0.00415 -0.00001 0.00414 3.12547 D94 1.35269 0.00113 0.00265 0.00061 0.00326 1.35595 D95 1.68648 0.00120 0.00265 0.00056 0.00321 1.68969 D96 -2.90204 0.00086 -0.00067 -0.00031 -0.00099 -2.90303 D97 0.47960 0.00150 0.00183 0.00012 0.00195 0.48156 D98 0.38971 0.00036 -0.00122 0.00050 -0.00073 0.38898 D99 -1.26733 0.00011 -0.00299 -0.00066 -0.00365 -1.27098 D100 2.24243 0.00044 -0.00337 -0.00022 -0.00359 2.23884 D101 0.04933 0.00004 -0.00111 0.00056 -0.00055 0.04878 D102 -1.60770 -0.00022 -0.00289 -0.00059 -0.00347 -1.61118 D103 1.90206 0.00011 -0.00326 -0.00016 -0.00342 1.89864 D104 1.24455 -0.00061 -0.00052 0.00095 0.00043 1.24498 D105 -0.41248 -0.00086 -0.00229 -0.00021 -0.00249 -0.41497 D106 3.09728 -0.00053 -0.00267 0.00023 -0.00244 3.09484 D107 -1.65576 0.00003 0.00201 0.00137 0.00338 -1.65238 D108 2.97039 -0.00022 0.00024 0.00022 0.00046 2.97085 D109 0.19697 0.00011 -0.00014 0.00065 0.00052 0.19748 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008021 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-2.585625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941841 -0.107175 -0.281946 2 6 0 -0.332400 0.378595 0.005194 3 1 0 1.798414 0.331744 0.194800 4 1 0 1.133014 -0.547754 -1.241649 5 1 0 -0.446465 1.007416 0.870857 6 6 0 -1.458169 -0.125143 -0.583479 7 1 0 -1.400858 -0.624049 -1.530488 8 1 0 -2.429821 0.240510 -0.309764 9 6 0 0.853697 -2.040170 0.807579 10 6 0 -0.291467 -2.583680 0.228133 11 1 0 1.818342 -2.438734 0.554071 12 1 0 0.789517 -1.592843 1.780949 13 1 0 -0.166302 -3.217548 -0.632286 14 6 0 -1.547008 -2.132235 0.524467 15 1 0 -1.741233 -1.631888 1.452323 16 1 0 -2.407265 -2.542166 0.029850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393597 0.000000 3 H 1.074084 2.139747 0.000000 4 H 1.073166 2.135457 1.810983 0.000000 5 H 2.121005 1.076011 2.439891 3.062023 0.000000 6 C 2.418944 1.366617 3.379319 2.706661 2.102695 7 H 2.704487 2.122549 3.758391 2.551422 3.055978 8 H 3.389655 2.125427 4.259212 3.766107 2.432224 9 C 2.220654 2.810885 2.625636 2.550423 3.313941 10 C 2.813238 2.970934 3.587257 2.886936 3.651450 11 H 2.627422 3.586684 2.793747 2.696310 4.135898 12 H 2.546753 2.880725 2.690312 3.216566 3.019481 13 H 3.320412 3.655983 4.140248 3.031064 4.493134 14 C 3.308404 2.837109 4.167940 3.579422 3.344935 15 H 3.539961 2.849743 4.238670 4.085845 2.996741 16 H 4.152458 3.582809 5.096500 4.257695 4.141444 6 7 8 9 10 6 C 0.000000 7 H 1.071923 0.000000 8 H 1.073653 1.815598 0.000000 9 C 3.308639 3.543300 4.151078 0.000000 10 C 2.839773 2.857210 3.583007 1.393758 0.000000 11 H 4.169202 4.242843 5.096219 1.074086 2.139752 12 H 3.577255 4.086798 4.253987 1.073159 2.135772 13 H 3.351757 3.009507 4.145565 2.121280 1.076000 14 C 2.294310 2.553199 2.665562 2.419094 1.366748 15 H 2.548509 3.166821 2.661762 2.704821 2.122821 16 H 2.668138 2.669585 2.803414 3.389799 2.125475 11 12 13 14 15 11 H 0.000000 12 H 1.810868 0.000000 13 H 2.439837 3.062181 0.000000 14 C 3.379408 2.707220 2.102934 0.000000 15 H 3.758781 2.552296 3.056193 1.071908 0.000000 16 H 4.259256 3.766560 2.432382 1.073653 1.815388 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 1.081074 1.212664 0.253868 2 6 0 1.451596 -0.006039 -0.311454 3 1 0 1.378703 2.130428 -0.218129 4 1 0 0.929808 1.276334 1.314410 5 1 0 1.810830 -0.000205 -1.325710 6 6 0 1.119972 -1.205967 0.252320 7 1 0 0.907576 -1.274955 1.300722 8 1 0 1.382569 -2.128766 -0.229567 9 6 0 -1.080896 1.212226 -0.253268 10 6 0 -1.453512 -0.006753 0.310479 11 1 0 -1.380834 2.129752 0.217733 12 1 0 -0.925483 1.276391 -1.313173 13 1 0 -1.818930 -0.001054 1.322513 14 6 0 -1.118291 -1.206579 -0.251699 15 1 0 -0.900763 -1.275747 -1.299022 16 1 0 -1.383128 -2.129489 0.228748 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5511821 3.5474279 2.2814379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3681844201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613101498 A.U. after 10 cycles Convg = 0.4197D-08 -V/T = 2.0023 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 -0.001012603 -0.020620548 0.011558016 2 6 0.000054586 0.000203572 -0.000173234 3 1 0.000051910 -0.000040396 -0.000049443 4 1 0.000039411 0.000003511 -0.000042412 5 1 -0.000009651 -0.000119977 0.000095058 6 6 -0.000160800 -0.004230049 0.002328442 7 1 -0.000015616 0.000006295 -0.000066309 8 1 -0.000021946 0.000003916 -0.000121986 9 6 0.000815261 0.020572704 -0.011584164 10 6 0.000019787 -0.000001105 0.000172408 11 1 0.000054777 0.000069836 0.000045981 12 1 0.000006204 -0.000120245 0.000084785 13 1 0.000008829 0.000206057 -0.000143819 14 6 0.000235705 0.004176440 -0.002276446 15 1 -0.000006845 -0.000147938 0.000114000 16 1 -0.000059009 0.000037928 0.000059124 ------------------------------------------------------------------- Cartesian Forces: Max 0.020620548 RMS 0.004924919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004935066 RMS 0.000732142 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 7 8 9 10 11 12 DE= -8.19D-06 DEPred=-2.59D-06 R= 3.17D+00 SS= 1.41D+00 RLast= 3.69D-02 DXNew= 2.4000D+00 1.1076D-01 Trust test= 3.17D+00 RLast= 3.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00497 0.00794 0.01360 0.01817 0.01932 Eigenvalues --- 0.02465 0.02527 0.03325 0.03795 0.03929 Eigenvalues --- 0.04018 0.04258 0.04508 0.04709 0.04745 Eigenvalues --- 0.05394 0.05501 0.05868 0.06048 0.06339 Eigenvalues --- 0.06597 0.07479 0.09155 0.09454 0.09645 Eigenvalues --- 0.10233 0.25565 0.26153 0.26335 0.26570 Eigenvalues --- 0.27694 0.28182 0.29298 0.29625 0.32178 Eigenvalues --- 0.32342 0.33145 0.36514 0.36603 0.38895 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.25392190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98780 -1.77209 1.08456 -0.34297 0.04269 Iteration 1 RMS(Cart)= 0.00067720 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63352 0.00121 -0.00014 0.00003 -0.00011 2.63341 R2 2.02972 0.00124 -0.00006 0.00010 0.00004 2.02976 R3 2.02799 0.00088 0.00012 0.00001 0.00013 2.02812 R4 4.19643 -0.00494 0.00001 0.00000 0.00001 4.19643 R5 5.31625 -0.00231 -0.00138 -0.00026 -0.00163 5.31462 R6 4.96511 -0.00304 -0.00238 -0.00020 -0.00257 4.96254 R7 4.81266 -0.00259 0.00320 0.00048 0.00367 4.81634 R8 2.03337 0.00001 -0.00017 0.00021 0.00004 2.03341 R9 2.58253 0.00045 0.00013 0.00006 0.00019 2.58272 R10 5.31180 -0.00233 0.00016 0.00019 0.00035 5.31215 R11 5.61425 -0.00082 -0.00147 0.00011 -0.00136 5.61289 R12 5.44378 -0.00078 0.00413 0.00047 0.00460 5.44838 R13 5.36136 -0.00071 0.00027 0.00022 0.00049 5.36185 R14 5.38523 -0.00039 0.00453 0.00078 0.00531 5.39054 R15 4.96173 -0.00301 -0.00156 0.00002 -0.00154 4.96020 R16 4.81960 -0.00256 0.00163 -0.00032 0.00131 4.82091 R17 5.45552 -0.00083 0.00105 -0.00082 0.00023 5.45575 R18 2.02564 0.00022 0.00007 0.00007 0.00015 2.02579 R19 2.02891 0.00021 -0.00002 0.00006 0.00003 2.02894 R20 5.36639 -0.00075 -0.00141 -0.00036 -0.00177 5.36462 R21 4.33562 -0.00093 -0.00001 0.00000 -0.00001 4.33561 R22 4.81598 -0.00033 0.00374 0.00095 0.00469 4.82067 R23 5.04205 -0.00045 -0.00136 -0.00011 -0.00147 5.04058 R24 5.39934 -0.00045 0.00056 -0.00084 -0.00028 5.39906 R25 4.82485 -0.00038 0.00145 -0.00008 0.00137 4.82622 R26 5.03718 -0.00044 0.00021 0.00028 0.00049 5.03768 R27 2.63382 0.00116 -0.00030 -0.00001 -0.00031 2.63351 R28 2.02973 0.00128 -0.00015 0.00019 0.00003 2.02976 R29 2.02798 0.00084 0.00015 0.00001 0.00016 2.02814 R30 2.03334 -0.00001 0.00012 -0.00011 0.00001 2.03336 R31 2.58278 0.00042 0.00004 -0.00002 0.00002 2.58280 R32 2.02561 0.00019 0.00010 0.00006 0.00016 2.02578 R33 2.02891 0.00022 -0.00014 0.00016 0.00002 2.02893 A1 2.08897 -0.00042 0.00000 0.00009 0.00010 2.08907 A2 2.08317 -0.00028 0.00043 -0.00005 0.00038 2.08355 A3 2.15171 0.00110 0.00039 0.00016 0.00055 2.15226 A4 2.00715 -0.00021 -0.00047 0.00000 -0.00048 2.00667 A5 2.25089 0.00092 -0.00078 0.00003 -0.00076 2.25014 A6 1.52614 0.00024 -0.00076 -0.00013 -0.00090 1.52523 A7 1.49728 0.00016 -0.00105 0.00014 -0.00092 1.49637 A8 1.43115 0.00048 0.00031 -0.00015 0.00016 1.43131 A9 2.08924 0.00124 0.00046 -0.00022 0.00024 2.08948 A10 0.80568 0.00077 0.00032 0.00007 0.00039 0.80607 A11 0.81397 0.00074 0.00000 -0.00002 -0.00003 0.81394 A12 0.71445 0.00076 -0.00017 0.00004 -0.00013 0.71433 A13 2.05601 0.00006 -0.00015 0.00006 -0.00009 2.05592 A14 2.13646 -0.00024 0.00041 -0.00025 0.00016 2.13662 A15 1.69177 -0.00052 0.00007 -0.00015 -0.00009 1.69168 A16 1.88677 -0.00056 -0.00026 -0.00030 -0.00056 1.88621 A17 2.06534 0.00005 -0.00024 0.00007 -0.00017 2.06517 A18 1.89437 0.00011 0.00032 -0.00026 0.00007 1.89443 A19 2.12209 0.00019 0.00048 -0.00025 0.00023 2.12231 A20 1.51607 -0.00014 0.00050 -0.00023 0.00027 1.51634 A21 1.90134 0.00007 0.00023 -0.00030 -0.00006 1.90128 A22 1.52212 0.00000 0.00039 -0.00027 0.00012 1.52225 A23 1.72478 0.00030 -0.00001 -0.00019 -0.00020 1.72458 A24 1.91144 0.00037 -0.00027 -0.00026 -0.00053 1.91091 A25 0.88520 0.00049 0.00000 -0.00008 -0.00008 0.88512 A26 0.99628 0.00049 -0.00022 -0.00023 -0.00046 0.99582 A27 0.74663 0.00041 -0.00011 -0.00006 -0.00017 0.74646 A28 0.74552 0.00020 -0.00008 -0.00009 -0.00018 0.74534 A29 0.98634 0.00047 -0.00019 -0.00018 -0.00037 0.98597 A30 0.92316 0.00037 -0.00029 -0.00034 -0.00063 0.92253 A31 2.10374 0.00006 0.00035 -0.00014 0.00021 2.10395 A32 2.10616 -0.00009 -0.00012 0.00008 -0.00004 2.10612 A33 2.12694 0.00000 0.00022 0.00015 0.00037 2.12731 A34 2.01765 -0.00007 -0.00058 0.00000 -0.00059 2.01706 A35 2.02250 0.00028 0.00036 -0.00011 0.00025 2.02274 A36 1.36992 0.00014 0.00035 0.00005 0.00040 1.37032 A37 2.20657 0.00035 0.00033 0.00020 0.00054 2.20710 A38 1.46780 0.00013 0.00004 0.00037 0.00042 1.46822 A39 1.49873 0.00013 0.00023 -0.00002 0.00020 1.49892 A40 0.80303 0.00022 0.00002 -0.00006 -0.00004 0.80300 A41 0.79003 0.00020 0.00024 0.00008 0.00032 0.79034 A42 0.70945 0.00013 -0.00026 0.00001 -0.00025 0.70921 A43 0.80634 0.00078 0.00005 0.00002 0.00008 0.80642 A44 0.81388 0.00074 -0.00002 0.00000 -0.00002 0.81386 A45 2.25352 0.00090 -0.00143 -0.00019 -0.00162 2.25190 A46 0.71431 0.00077 -0.00008 0.00004 -0.00004 0.71427 A47 2.15421 0.00112 -0.00040 -0.00009 -0.00050 2.15372 A48 1.52777 0.00022 -0.00114 -0.00025 -0.00140 1.52637 A49 1.42695 0.00045 0.00117 0.00036 0.00153 1.42848 A50 1.49988 0.00016 -0.00156 -0.00012 -0.00168 1.49819 A51 2.08450 0.00123 0.00151 0.00033 0.00184 2.08634 A52 2.08874 -0.00044 0.00042 0.00002 0.00045 2.08918 A53 2.08345 -0.00017 0.00031 -0.00009 0.00021 2.08367 A54 2.00696 -0.00029 -0.00063 0.00009 -0.00055 2.00641 A55 0.88430 0.00051 0.00035 0.00001 0.00036 0.88466 A56 0.99424 0.00053 0.00049 -0.00002 0.00047 0.99471 A57 1.89927 0.00009 -0.00152 -0.00066 -0.00218 1.89709 A58 1.72265 0.00033 0.00072 0.00006 0.00077 1.72342 A59 0.74576 0.00041 0.00014 0.00004 0.00018 0.74594 A60 0.74455 0.00022 0.00020 0.00003 0.00023 0.74478 A61 2.12819 0.00017 -0.00180 -0.00077 -0.00257 2.12562 A62 0.98444 0.00046 0.00048 0.00001 0.00049 0.98493 A63 0.92046 0.00038 0.00068 -0.00008 0.00060 0.92106 A64 1.52171 -0.00016 -0.00155 -0.00072 -0.00226 1.51945 A65 1.90786 0.00038 0.00095 0.00012 0.00107 1.90893 A66 1.68985 -0.00052 0.00073 0.00005 0.00078 1.69063 A67 1.90632 0.00005 -0.00160 -0.00074 -0.00234 1.90398 A68 1.88332 -0.00053 0.00093 0.00006 0.00099 1.88431 A69 1.52780 -0.00004 -0.00164 -0.00080 -0.00243 1.52537 A70 2.05623 0.00008 -0.00022 0.00005 -0.00017 2.05606 A71 2.13630 -0.00025 0.00034 -0.00016 0.00018 2.13648 A72 2.06555 0.00003 -0.00021 -0.00001 -0.00023 2.06533 A73 0.80295 0.00024 0.00001 -0.00003 -0.00002 0.80293 A74 0.79081 0.00019 -0.00005 0.00000 -0.00005 0.79076 A75 2.21006 0.00034 -0.00076 -0.00012 -0.00088 2.20918 A76 0.70941 0.00012 -0.00024 0.00000 -0.00023 0.70917 A77 2.01677 0.00032 0.00182 0.00056 0.00239 2.01915 A78 1.47125 0.00010 -0.00095 0.00002 -0.00093 1.47032 A79 2.12988 -0.00002 -0.00073 -0.00018 -0.00091 2.12897 A80 1.36473 0.00019 0.00166 0.00068 0.00233 1.36706 A81 1.50106 0.00012 -0.00051 -0.00023 -0.00074 1.50032 A82 2.10402 0.00001 0.00024 -0.00019 0.00005 2.10407 A83 2.10604 -0.00008 0.00014 0.00004 0.00018 2.10622 A84 2.01730 -0.00003 -0.00057 0.00007 -0.00050 2.01680 D1 -0.26129 -0.00123 0.00154 -0.00050 0.00105 -0.26025 D2 3.12464 -0.00060 0.00149 0.00004 0.00153 3.12617 D3 -2.28069 -0.00101 0.00128 -0.00007 0.00121 -2.27948 D4 -1.94685 -0.00094 0.00128 -0.00003 0.00125 -1.94560 D5 -2.90557 0.00086 0.00178 -0.00061 0.00117 -2.90441 D6 0.48036 0.00150 0.00172 -0.00007 0.00165 0.48201 D7 1.35822 0.00109 0.00151 -0.00018 0.00133 1.35955 D8 1.69206 0.00116 0.00151 -0.00014 0.00137 1.69343 D9 1.62765 -0.00035 0.00075 -0.00048 0.00027 1.62792 D10 -1.26961 0.00028 0.00070 0.00006 0.00076 -1.26884 D11 -0.39175 -0.00012 0.00049 -0.00005 0.00044 -0.39131 D12 -0.05791 -0.00005 0.00049 -0.00001 0.00048 -0.05743 D13 2.55041 -0.00014 -0.00062 0.00028 -0.00034 2.55006 D14 3.00110 -0.00022 -0.00076 0.00037 -0.00040 3.00071 D15 -1.99070 -0.00005 -0.00146 -0.00017 -0.00164 -1.99234 D16 2.12775 -0.00029 -0.00096 0.00009 -0.00087 2.12687 D17 3.09319 0.00020 0.00022 -0.00003 0.00019 3.09339 D18 -2.73929 0.00013 0.00008 0.00006 0.00014 -2.73915 D19 -1.44791 0.00029 -0.00062 -0.00048 -0.00110 -1.44901 D20 2.67053 0.00005 -0.00011 -0.00022 -0.00034 2.67020 D21 2.08540 -0.00012 0.00063 -0.00006 0.00056 2.08596 D22 2.53609 -0.00020 0.00048 0.00003 0.00051 2.53660 D23 -2.45571 -0.00003 -0.00022 -0.00052 -0.00073 -2.45644 D24 1.66274 -0.00027 0.00029 -0.00026 0.00003 1.66277 D25 -0.41487 -0.00086 -0.00143 -0.00001 -0.00144 -0.41631 D26 3.09429 -0.00052 -0.00019 0.00020 0.00001 3.09430 D27 1.24998 -0.00063 -0.00058 0.00006 -0.00053 1.24945 D28 2.97231 -0.00022 -0.00150 0.00054 -0.00096 2.97135 D29 0.19828 0.00012 -0.00026 0.00075 0.00049 0.19877 D30 -1.64603 0.00001 -0.00065 0.00060 -0.00005 -1.64608 D31 -1.27415 0.00013 -0.00122 0.00012 -0.00109 -1.27524 D32 2.23501 0.00047 0.00003 0.00033 0.00036 2.23537 D33 0.39070 0.00036 -0.00037 0.00019 -0.00018 0.39052 D34 -1.61455 -0.00016 -0.00115 0.00013 -0.00102 -1.61557 D35 1.89461 0.00019 0.00009 0.00035 0.00044 1.89504 D36 0.05030 0.00008 -0.00030 0.00020 -0.00011 0.05019 D37 -1.45074 0.00030 0.00072 -0.00029 0.00043 -1.45031 D38 -2.45804 -0.00004 0.00086 -0.00034 0.00052 -2.45752 D39 -1.99288 -0.00004 -0.00006 -0.00011 -0.00017 -1.99305 D40 2.66888 0.00005 0.00086 -0.00017 0.00069 2.66958 D41 1.66159 -0.00029 0.00100 -0.00022 0.00078 1.66237 D42 2.12675 -0.00029 0.00008 0.00001 0.00009 2.12684 D43 3.09290 0.00019 0.00066 -0.00008 0.00058 3.09348 D44 2.08560 -0.00015 0.00080 -0.00014 0.00067 2.08627 D45 2.55077 -0.00015 -0.00012 0.00009 -0.00002 2.55074 D46 -2.73959 0.00013 0.00057 -0.00001 0.00056 -2.73903 D47 2.53630 -0.00021 0.00071 -0.00006 0.00065 2.53695 D48 3.00146 -0.00021 -0.00021 0.00017 -0.00004 3.00142 D49 -2.42152 0.00004 0.00040 -0.00008 0.00032 -2.42121 D50 2.43327 -0.00002 -0.00047 0.00012 -0.00035 2.43292 D51 -3.12898 -0.00003 -0.00010 -0.00010 -0.00020 -3.12919 D52 -1.71259 0.00013 0.00035 -0.00022 0.00012 -1.71246 D53 -3.14098 0.00007 -0.00052 -0.00002 -0.00054 -3.14152 D54 -2.42005 0.00006 -0.00016 -0.00024 -0.00039 -2.42044 D55 3.13921 0.00006 0.00067 0.00023 0.00090 3.14011 D56 1.71082 0.00000 -0.00020 0.00043 0.00024 1.71106 D57 2.43175 -0.00001 0.00017 0.00022 0.00038 2.43213 D58 0.94096 -0.00077 0.00006 -0.00029 -0.00024 0.94073 D59 -1.67115 -0.00022 -0.00086 0.00027 -0.00059 -1.67174 D60 -2.68519 -0.00017 -0.00052 0.00024 -0.00027 -2.68547 D61 -2.14484 -0.00022 -0.00001 -0.00015 -0.00015 -2.14499 D62 2.47266 -0.00006 -0.00081 0.00038 -0.00042 2.47224 D63 1.45862 -0.00001 -0.00047 0.00036 -0.00011 1.45851 D64 1.99897 -0.00006 0.00004 -0.00003 0.00001 1.99899 D65 -2.08551 0.00014 -0.00056 0.00026 -0.00031 -2.08581 D66 -3.09955 0.00019 -0.00022 0.00023 0.00001 -3.09954 D67 -2.55919 0.00014 0.00029 -0.00016 0.00013 -2.55906 D68 -2.54059 -0.00004 -0.00044 0.00021 -0.00022 -2.54081 D69 2.72856 0.00001 -0.00010 0.00019 0.00009 2.72865 D70 -3.01427 -0.00004 0.00041 -0.00020 0.00021 -3.01406 D71 2.02134 0.00027 -0.00110 0.00019 -0.00091 2.02043 D72 -2.55857 0.00015 0.00047 -0.00032 0.00015 -2.55842 D73 -3.01361 -0.00004 0.00066 -0.00038 0.00027 -3.01333 D74 -2.14546 -0.00020 0.00068 -0.00022 0.00046 -2.14500 D75 1.99722 -0.00005 0.00115 -0.00003 0.00113 1.99835 D76 -2.08515 0.00015 -0.00048 0.00017 -0.00031 -2.08546 D77 -2.54019 -0.00004 -0.00030 0.00011 -0.00019 -2.54038 D78 -1.67204 -0.00019 -0.00028 0.00027 -0.00001 -1.67205 D79 2.47064 -0.00004 0.00020 0.00046 0.00066 2.47130 D80 -3.09962 0.00019 0.00004 0.00016 0.00020 -3.09942 D81 2.72853 0.00000 0.00022 0.00010 0.00032 2.72885 D82 -2.68651 -0.00016 0.00024 0.00027 0.00051 -2.68600 D83 1.45617 -0.00001 0.00071 0.00046 0.00117 1.45735 D84 2.00758 0.00004 -0.00062 0.00041 -0.00022 2.00737 D85 0.98137 -0.00014 0.00046 -0.00026 0.00019 0.98156 D86 -0.39016 -0.00016 0.00008 -0.00022 -0.00015 -0.39031 D87 -0.05642 -0.00009 0.00007 -0.00016 -0.00009 -0.05651 D88 1.63404 -0.00040 -0.00145 -0.00106 -0.00250 1.63154 D89 -1.26455 0.00023 -0.00093 -0.00048 -0.00140 -1.26595 D90 -2.28332 -0.00100 0.00169 0.00021 0.00190 -2.28142 D91 -1.94958 -0.00093 0.00168 0.00027 0.00195 -1.94762 D92 -0.25911 -0.00124 0.00017 -0.00063 -0.00046 -0.25957 D93 3.12547 -0.00061 0.00069 -0.00005 0.00064 3.12612 D94 1.35595 0.00110 0.00165 0.00014 0.00179 1.35774 D95 1.68969 0.00117 0.00164 0.00021 0.00185 1.69154 D96 -2.90303 0.00086 0.00012 -0.00069 -0.00056 -2.90360 D97 0.48156 0.00149 0.00064 -0.00011 0.00054 0.48209 D98 0.38898 0.00037 0.00018 0.00036 0.00054 0.38951 D99 -1.27098 0.00012 -0.00174 -0.00030 -0.00204 -1.27302 D100 2.23884 0.00046 -0.00101 -0.00008 -0.00110 2.23774 D101 0.04878 0.00006 0.00023 0.00033 0.00057 0.04935 D102 -1.61118 -0.00019 -0.00168 -0.00033 -0.00201 -1.61319 D103 1.89864 0.00015 -0.00096 -0.00011 -0.00107 1.89758 D104 1.24498 -0.00061 0.00112 0.00056 0.00168 1.24666 D105 -0.41497 -0.00086 -0.00080 -0.00010 -0.00090 -0.41588 D106 3.09484 -0.00051 -0.00007 0.00012 0.00004 3.09489 D107 -1.65238 0.00002 0.00164 0.00113 0.00277 -1.64960 D108 2.97085 -0.00023 -0.00027 0.00047 0.00020 2.97105 D109 0.19748 0.00011 0.00045 0.00069 0.00114 0.19863 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005050 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-9.013857D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941899 -0.107545 -0.282144 2 6 0 -0.332295 0.378530 0.004406 3 1 0 1.798417 0.330819 0.195260 4 1 0 1.133933 -0.547793 -1.241906 5 1 0 -0.446396 1.007842 0.869737 6 6 0 -1.458239 -0.125651 -0.583781 7 1 0 -1.401440 -0.624402 -1.530992 8 1 0 -2.429826 0.240452 -0.310371 9 6 0 0.853574 -2.040128 0.808103 10 6 0 -0.291506 -2.582956 0.228243 11 1 0 1.818478 -2.437580 0.553770 12 1 0 0.789842 -1.594387 1.782325 13 1 0 -0.166323 -3.214876 -0.633613 14 6 0 -1.547143 -2.132162 0.525207 15 1 0 -1.741675 -1.633698 1.454112 16 1 0 -2.407464 -2.541587 0.030255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393539 0.000000 3 H 1.074105 2.139775 0.000000 4 H 1.073237 2.135695 1.810786 0.000000 5 H 2.120916 1.076035 2.439767 3.062104 0.000000 6 C 2.419086 1.366716 3.379509 2.707525 2.102700 7 H 2.705180 2.122825 3.759185 2.552950 3.056113 8 H 3.389753 2.125508 4.259327 3.766891 2.432187 9 C 2.220657 2.811071 2.624822 2.551118 3.314188 10 C 2.812373 2.970213 3.585938 2.887058 3.650937 11 H 2.626063 3.585819 2.791588 2.695246 4.135266 12 H 2.548697 2.883156 2.691174 3.218654 3.022036 13 H 3.317709 3.653379 4.137534 3.028864 4.491086 14 C 3.308507 2.837368 4.167482 3.580654 3.345141 15 H 3.541935 2.852553 4.239845 4.088622 2.999496 16 H 4.152155 3.582467 5.095820 4.258533 4.141131 6 7 8 9 10 6 C 0.000000 7 H 1.072001 0.000000 8 H 1.073669 1.815342 0.000000 9 C 3.308632 3.544113 4.151234 0.000000 10 C 2.838837 2.857060 3.582478 1.393596 0.000000 11 H 4.168443 4.242843 5.095751 1.074101 2.139892 12 H 3.579039 4.089090 4.255852 1.073245 2.135827 13 H 3.348856 3.006885 4.143334 2.121031 1.076006 14 C 2.294306 2.553923 2.665823 2.419079 1.366758 15 H 2.550990 3.169430 2.664468 2.705149 2.122931 16 H 2.667360 2.669303 2.802903 3.389820 2.125604 11 12 13 14 15 11 H 0.000000 12 H 1.810639 0.000000 13 H 2.439981 3.062188 0.000000 14 C 3.379572 2.707591 2.102807 0.000000 15 H 3.759193 2.553008 3.056216 1.071995 0.000000 16 H 4.259516 3.766923 2.432438 1.073666 1.815188 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 1.081068 1.212605 0.253491 2 6 0 1.451575 -0.006159 -0.311567 3 1 0 1.377778 2.130346 -0.219178 4 1 0 0.930812 1.277156 1.314195 5 1 0 1.810745 -0.000437 -1.325871 6 6 0 1.119617 -1.206174 0.252067 7 1 0 0.908066 -1.275657 1.300687 8 1 0 1.382341 -2.128965 -0.229801 9 6 0 -1.081027 1.212295 -0.253127 10 6 0 -1.452642 -0.006592 0.311079 11 1 0 -1.379277 2.130040 0.218555 12 1 0 -0.928022 1.276945 -1.313440 13 1 0 -1.815157 -0.000956 1.324164 14 6 0 -1.118694 -1.206491 -0.251725 15 1 0 -0.903929 -1.275913 -1.299690 16 1 0 -1.382746 -2.129462 0.229066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5503695 3.5481128 2.2816961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3684383179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613103872 A.U. after 10 cycles Convg = 0.2944D-08 -V/T = 2.0023 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 -0.000942914 -0.020537033 0.011575551 2 6 0.000014226 0.000188556 -0.000119155 3 1 0.000022081 0.000018063 -0.000064803 4 1 -0.000021504 -0.000053436 0.000021736 5 1 -0.000008881 -0.000148124 0.000094346 6 6 -0.000183396 -0.004194293 0.002307423 7 1 0.000030360 -0.000031522 0.000005528 8 1 -0.000008199 0.000010430 -0.000086551 9 6 0.000926235 0.020560238 -0.011546255 10 6 0.000000610 -0.000095430 0.000105606 11 1 0.000010741 -0.000000558 0.000028741 12 1 -0.000036702 -0.000038794 -0.000003846 13 1 0.000007671 0.000169411 -0.000121987 14 6 0.000171113 0.004208419 -0.002273661 15 1 0.000042803 -0.000068483 0.000040803 16 1 -0.000024245 0.000012555 0.000036523 ------------------------------------------------------------------- Cartesian Forces: Max 0.020560238 RMS 0.004915084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004921894 RMS 0.000730203 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 7 8 9 10 11 12 13 DE= -2.37D-06 DEPred=-9.01D-07 R= 2.63D+00 SS= 1.41D+00 RLast= 1.61D-02 DXNew= 2.4000D+00 4.8449D-02 Trust test= 2.63D+00 RLast= 1.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00474 0.00898 0.01330 0.01589 0.01882 Eigenvalues --- 0.01933 0.02517 0.03090 0.03332 0.03804 Eigenvalues --- 0.04008 0.04031 0.04554 0.04706 0.04747 Eigenvalues --- 0.05391 0.05492 0.06040 0.06055 0.06360 Eigenvalues --- 0.06607 0.06941 0.09057 0.09439 0.09645 Eigenvalues --- 0.10164 0.25503 0.26237 0.26325 0.26578 Eigenvalues --- 0.27684 0.28179 0.29292 0.29621 0.32184 Eigenvalues --- 0.32344 0.33109 0.36512 0.36615 0.38894 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.05022312D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.34913 -3.81742 2.26726 -0.99742 0.19844 Iteration 1 RMS(Cart)= 0.00075777 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63341 0.00121 0.00012 -0.00016 -0.00005 2.63336 R2 2.02976 0.00122 0.00012 -0.00011 0.00000 2.02977 R3 2.02812 0.00087 0.00002 0.00002 0.00003 2.02815 R4 4.19643 -0.00492 0.00000 0.00000 0.00000 4.19643 R5 5.31462 -0.00228 -0.00120 -0.00040 -0.00159 5.31302 R6 4.96254 -0.00302 -0.00131 -0.00032 -0.00164 4.96090 R7 4.81634 -0.00263 0.00258 0.00012 0.00270 4.81904 R8 2.03341 -0.00001 0.00026 -0.00032 -0.00006 2.03335 R9 2.58272 0.00043 0.00035 -0.00017 0.00018 2.58290 R10 5.31215 -0.00232 0.00045 -0.00013 0.00032 5.31248 R11 5.61289 -0.00079 -0.00034 -0.00051 -0.00084 5.61205 R12 5.44838 -0.00082 0.00285 -0.00020 0.00265 5.45102 R13 5.36185 -0.00071 0.00070 -0.00025 0.00045 5.36230 R14 5.39054 -0.00043 0.00390 -0.00003 0.00387 5.39441 R15 4.96020 -0.00299 -0.00049 -0.00001 -0.00050 4.95970 R16 4.82091 -0.00258 -0.00005 -0.00035 -0.00040 4.82052 R17 5.45575 -0.00084 -0.00161 -0.00093 -0.00254 5.45320 R18 2.02579 0.00020 0.00008 -0.00002 0.00006 2.02585 R19 2.02894 0.00021 0.00007 -0.00007 -0.00001 2.02893 R20 5.36462 -0.00074 -0.00145 -0.00047 -0.00193 5.36270 R21 4.33561 -0.00093 0.00000 0.00000 0.00000 4.33561 R22 4.82067 -0.00037 0.00391 0.00052 0.00443 4.82511 R23 5.04058 -0.00045 -0.00066 -0.00042 -0.00108 5.03950 R24 5.39906 -0.00047 -0.00184 -0.00088 -0.00272 5.39634 R25 4.82622 -0.00041 0.00045 -0.00008 0.00037 4.82658 R26 5.03768 -0.00045 0.00078 -0.00002 0.00077 5.03844 R27 2.63351 0.00118 -0.00008 -0.00010 -0.00018 2.63334 R28 2.02976 0.00126 0.00024 -0.00023 0.00001 2.02977 R29 2.02814 0.00083 0.00005 0.00001 0.00006 2.02820 R30 2.03336 0.00000 -0.00016 0.00016 0.00001 2.03336 R31 2.58280 0.00043 0.00014 -0.00003 0.00011 2.58291 R32 2.02578 0.00018 0.00013 -0.00004 0.00009 2.02586 R33 2.02893 0.00021 0.00022 -0.00022 0.00000 2.02893 A1 2.08907 -0.00043 0.00040 0.00011 0.00050 2.08957 A2 2.08355 -0.00029 0.00011 -0.00017 -0.00006 2.08348 A3 2.15226 0.00110 0.00043 -0.00002 0.00040 2.15266 A4 2.00667 -0.00019 -0.00044 0.00015 -0.00029 2.00638 A5 2.25014 0.00093 -0.00014 0.00007 -0.00007 2.25007 A6 1.52523 0.00026 -0.00076 0.00002 -0.00073 1.52450 A7 1.49637 0.00018 0.00005 0.00017 0.00022 1.49658 A8 1.43131 0.00047 -0.00001 -0.00013 -0.00014 1.43117 A9 2.08948 0.00122 -0.00032 -0.00019 -0.00051 2.08897 A10 0.80607 0.00076 0.00035 0.00001 0.00036 0.80643 A11 0.81394 0.00074 -0.00002 -0.00004 -0.00006 0.81387 A12 0.71433 0.00076 -0.00014 0.00005 -0.00009 0.71424 A13 2.05592 0.00005 0.00010 -0.00003 0.00006 2.05598 A14 2.13662 -0.00024 -0.00049 -0.00002 -0.00051 2.13610 A15 1.69168 -0.00052 -0.00033 0.00006 -0.00027 1.69141 A16 1.88621 -0.00056 -0.00079 -0.00006 -0.00084 1.88537 A17 2.06517 0.00005 0.00004 0.00004 0.00008 2.06526 A18 1.89443 0.00011 -0.00083 -0.00012 -0.00095 1.89348 A19 2.12231 0.00019 -0.00076 -0.00011 -0.00086 2.12145 A20 1.51634 -0.00014 -0.00069 -0.00014 -0.00083 1.51551 A21 1.90128 0.00007 -0.00097 -0.00018 -0.00115 1.90013 A22 1.52225 0.00000 -0.00082 -0.00019 -0.00100 1.52124 A23 1.72458 0.00030 -0.00047 0.00002 -0.00045 1.72413 A24 1.91091 0.00036 -0.00072 -0.00004 -0.00076 1.91015 A25 0.88512 0.00049 -0.00019 0.00000 -0.00019 0.88493 A26 0.99582 0.00049 -0.00065 -0.00010 -0.00075 0.99508 A27 0.74646 0.00041 -0.00015 -0.00002 -0.00016 0.74630 A28 0.74534 0.00020 -0.00023 -0.00001 -0.00023 0.74511 A29 0.98597 0.00046 -0.00049 -0.00011 -0.00060 0.98538 A30 0.92253 0.00037 -0.00090 -0.00024 -0.00114 0.92140 A31 2.10395 0.00005 -0.00024 -0.00013 -0.00037 2.10358 A32 2.10612 -0.00010 0.00049 -0.00002 0.00047 2.10660 A33 2.12731 0.00001 0.00039 -0.00007 0.00031 2.12762 A34 2.01706 -0.00005 -0.00059 0.00018 -0.00041 2.01665 A35 2.02274 0.00027 -0.00008 -0.00007 -0.00015 2.02259 A36 1.37032 0.00014 0.00050 0.00003 0.00053 1.37085 A37 2.20710 0.00035 0.00071 0.00008 0.00078 2.20788 A38 1.46822 0.00013 0.00107 0.00016 0.00124 1.46945 A39 1.49892 0.00013 -0.00019 0.00000 -0.00019 1.49874 A40 0.80300 0.00022 -0.00009 -0.00003 -0.00012 0.80288 A41 0.79034 0.00019 0.00035 0.00002 0.00037 0.79072 A42 0.70921 0.00013 -0.00025 0.00002 -0.00023 0.70897 A43 0.80642 0.00077 0.00013 -0.00001 0.00012 0.80654 A44 0.81386 0.00073 0.00000 -0.00004 -0.00003 0.81383 A45 2.25190 0.00091 -0.00088 -0.00014 -0.00102 2.25088 A46 0.71427 0.00077 -0.00004 0.00004 0.00001 0.71428 A47 2.15372 0.00111 -0.00045 -0.00019 -0.00064 2.15308 A48 1.52637 0.00024 -0.00118 -0.00011 -0.00129 1.52508 A49 1.42848 0.00044 0.00151 0.00020 0.00170 1.43018 A50 1.49819 0.00018 -0.00066 -0.00007 -0.00074 1.49746 A51 2.08634 0.00121 0.00145 0.00014 0.00160 2.08794 A52 2.08918 -0.00046 0.00046 0.00005 0.00051 2.08969 A53 2.08367 -0.00019 0.00007 -0.00025 -0.00017 2.08350 A54 2.00641 -0.00026 -0.00054 0.00030 -0.00024 2.00617 A55 0.88466 0.00050 0.00019 0.00001 0.00020 0.88486 A56 0.99471 0.00052 0.00014 -0.00001 0.00014 0.99485 A57 1.89709 0.00010 -0.00227 -0.00047 -0.00275 1.89434 A58 1.72342 0.00031 0.00045 0.00009 0.00054 1.72396 A59 0.74594 0.00040 0.00017 0.00003 0.00021 0.74615 A60 0.74478 0.00021 0.00016 0.00004 0.00020 0.74498 A61 2.12562 0.00018 -0.00262 -0.00052 -0.00314 2.12248 A62 0.98493 0.00045 0.00025 -0.00002 0.00023 0.98516 A63 0.92106 0.00036 0.00011 -0.00009 0.00003 0.92108 A64 1.51945 -0.00015 -0.00240 -0.00053 -0.00293 1.51651 A65 1.90893 0.00036 0.00072 0.00014 0.00086 1.90979 A66 1.69063 -0.00053 0.00042 0.00014 0.00056 1.69119 A67 1.90398 0.00006 -0.00249 -0.00049 -0.00298 1.90100 A68 1.88431 -0.00054 0.00052 0.00012 0.00065 1.88496 A69 1.52537 -0.00002 -0.00262 -0.00054 -0.00316 1.52221 A70 2.05606 0.00008 0.00013 -0.00010 0.00003 2.05609 A71 2.13648 -0.00026 -0.00038 -0.00003 -0.00041 2.13606 A72 2.06533 0.00004 -0.00008 0.00007 -0.00001 2.06532 A73 0.80293 0.00023 -0.00008 -0.00003 -0.00011 0.80281 A74 0.79076 0.00019 0.00008 -0.00002 0.00005 0.79081 A75 2.20918 0.00034 -0.00044 -0.00018 -0.00062 2.20856 A76 0.70917 0.00013 -0.00021 0.00003 -0.00018 0.70899 A77 2.01915 0.00030 0.00213 0.00033 0.00247 2.02162 A78 1.47032 0.00010 -0.00004 -0.00009 -0.00014 1.47018 A79 2.12897 -0.00001 -0.00079 -0.00023 -0.00103 2.12794 A80 1.36706 0.00017 0.00249 0.00040 0.00289 1.36995 A81 1.50032 0.00013 -0.00091 -0.00017 -0.00107 1.49925 A82 2.10407 0.00000 -0.00026 -0.00017 -0.00043 2.10364 A83 2.10622 -0.00010 0.00047 -0.00004 0.00043 2.10665 A84 2.01680 -0.00001 -0.00053 0.00025 -0.00027 2.01653 D1 -0.26025 -0.00125 -0.00115 -0.00020 -0.00135 -0.26160 D2 3.12617 -0.00061 0.00051 -0.00016 0.00035 3.12652 D3 -2.27948 -0.00102 0.00018 -0.00001 0.00017 -2.27931 D4 -1.94560 -0.00095 0.00024 0.00006 0.00030 -1.94530 D5 -2.90441 0.00084 -0.00118 -0.00043 -0.00161 -2.90601 D6 0.48201 0.00148 0.00048 -0.00038 0.00010 0.48211 D7 1.35955 0.00107 0.00015 -0.00024 -0.00009 1.35946 D8 1.69343 0.00114 0.00021 -0.00016 0.00005 1.69348 D9 1.62792 -0.00035 -0.00154 -0.00010 -0.00164 1.62628 D10 -1.26884 0.00029 0.00012 -0.00006 0.00006 -1.26878 D11 -0.39131 -0.00012 -0.00021 0.00009 -0.00012 -0.39143 D12 -0.05743 -0.00005 -0.00015 0.00016 0.00001 -0.05742 D13 2.55006 -0.00015 0.00073 0.00017 0.00090 2.55096 D14 3.00071 -0.00022 0.00086 0.00023 0.00110 3.00180 D15 -1.99234 -0.00005 -0.00073 -0.00011 -0.00084 -1.99318 D16 2.12687 -0.00029 0.00007 -0.00005 0.00002 2.12690 D17 3.09339 0.00020 -0.00031 0.00004 -0.00027 3.09312 D18 -2.73915 0.00013 -0.00018 0.00011 -0.00007 -2.73922 D19 -1.44901 0.00030 -0.00177 -0.00024 -0.00200 -1.45102 D20 2.67020 0.00005 -0.00096 -0.00017 -0.00114 2.66906 D21 2.08596 -0.00013 0.00007 -0.00005 0.00001 2.08598 D22 2.53660 -0.00020 0.00020 0.00001 0.00021 2.53682 D23 -2.45644 -0.00003 -0.00139 -0.00033 -0.00172 -2.45816 D24 1.66277 -0.00028 -0.00059 -0.00027 -0.00086 1.66191 D25 -0.41631 -0.00085 -0.00059 0.00031 -0.00028 -0.41659 D26 3.09430 -0.00052 0.00061 0.00015 0.00076 3.09506 D27 1.24945 -0.00063 0.00017 0.00022 0.00039 1.24984 D28 2.97135 -0.00021 0.00107 0.00036 0.00143 2.97278 D29 0.19877 0.00012 0.00227 0.00021 0.00248 0.20125 D30 -1.64608 0.00001 0.00183 0.00028 0.00211 -1.64398 D31 -1.27524 0.00014 -0.00024 0.00024 0.00000 -1.27524 D32 2.23537 0.00047 0.00096 0.00009 0.00104 2.23641 D33 0.39052 0.00036 0.00051 0.00016 0.00067 0.39119 D34 -1.61557 -0.00015 -0.00017 0.00019 0.00002 -1.61554 D35 1.89504 0.00019 0.00103 0.00004 0.00107 1.89611 D36 0.05019 0.00007 0.00059 0.00011 0.00069 0.05089 D37 -1.45031 0.00030 -0.00080 -0.00012 -0.00092 -1.45124 D38 -2.45752 -0.00005 -0.00068 -0.00021 -0.00089 -2.45841 D39 -1.99305 -0.00005 0.00001 -0.00012 -0.00011 -1.99316 D40 2.66958 0.00005 -0.00027 -0.00013 -0.00040 2.66918 D41 1.66237 -0.00029 -0.00014 -0.00022 -0.00036 1.66201 D42 2.12684 -0.00030 0.00054 -0.00013 0.00042 2.12725 D43 3.09348 0.00019 -0.00014 0.00003 -0.00012 3.09336 D44 2.08627 -0.00016 -0.00002 -0.00007 -0.00008 2.08619 D45 2.55074 -0.00016 0.00067 0.00002 0.00070 2.55144 D46 -2.73903 0.00013 -0.00003 0.00008 0.00005 -2.73897 D47 2.53695 -0.00022 0.00010 -0.00001 0.00009 2.53704 D48 3.00142 -0.00023 0.00078 0.00008 0.00087 3.00229 D49 -2.42121 0.00004 -0.00006 -0.00009 -0.00014 -2.42135 D50 2.43292 -0.00002 0.00006 0.00013 0.00019 2.43312 D51 -3.12919 -0.00003 -0.00031 0.00001 -0.00030 -3.12948 D52 -1.71246 0.00013 -0.00041 -0.00023 -0.00064 -1.71310 D53 -3.14152 0.00007 -0.00029 -0.00001 -0.00030 3.14136 D54 -2.42044 0.00006 -0.00066 -0.00013 -0.00080 -2.42124 D55 3.14011 0.00006 0.00081 0.00016 0.00097 3.14108 D56 1.71106 0.00000 0.00093 0.00038 0.00131 1.71236 D57 2.43213 -0.00001 0.00056 0.00026 0.00082 2.43295 D58 0.94073 -0.00078 -0.00068 -0.00020 -0.00088 0.93985 D59 -1.67174 -0.00021 0.00035 0.00019 0.00054 -1.67120 D60 -2.68547 -0.00018 0.00066 0.00011 0.00077 -2.68470 D61 -2.14499 -0.00021 -0.00077 0.00001 -0.00076 -2.14575 D62 2.47224 -0.00005 0.00075 0.00026 0.00101 2.47325 D63 1.45851 -0.00001 0.00106 0.00018 0.00124 1.45975 D64 1.99899 -0.00005 -0.00037 0.00009 -0.00029 1.99870 D65 -2.08581 0.00014 0.00037 0.00024 0.00061 -2.08520 D66 -3.09954 0.00018 0.00068 0.00016 0.00084 -3.09870 D67 -2.55906 0.00015 -0.00075 0.00007 -0.00069 -2.55975 D68 -2.54081 -0.00003 0.00034 0.00017 0.00050 -2.54031 D69 2.72865 0.00001 0.00065 0.00008 0.00073 2.72938 D70 -3.01406 -0.00003 -0.00079 -0.00001 -0.00080 -3.01486 D71 2.02043 0.00029 0.00012 0.00013 0.00025 2.02068 D72 -2.55842 0.00015 -0.00108 -0.00002 -0.00110 -2.55951 D73 -3.01333 -0.00004 -0.00112 -0.00011 -0.00123 -3.01456 D74 -2.14500 -0.00020 -0.00062 -0.00001 -0.00063 -2.14563 D75 1.99835 -0.00005 -0.00006 0.00021 0.00015 1.99849 D76 -2.08546 0.00016 0.00017 0.00019 0.00036 -2.08510 D77 -2.54038 -0.00003 0.00013 0.00011 0.00023 -2.54015 D78 -1.67205 -0.00019 0.00063 0.00021 0.00084 -1.67121 D79 2.47130 -0.00004 0.00118 0.00043 0.00161 2.47291 D80 -3.09942 0.00019 0.00068 0.00016 0.00084 -3.09858 D81 2.72885 0.00000 0.00064 0.00007 0.00071 2.72956 D82 -2.68600 -0.00016 0.00113 0.00018 0.00131 -2.68469 D83 1.45735 -0.00001 0.00169 0.00040 0.00209 1.45943 D84 2.00737 0.00005 0.00068 0.00031 0.00099 2.00836 D85 0.98156 -0.00016 -0.00053 -0.00020 -0.00073 0.98083 D86 -0.39031 -0.00015 -0.00081 -0.00002 -0.00084 -0.39114 D87 -0.05651 -0.00009 -0.00069 0.00005 -0.00063 -0.05714 D88 1.63154 -0.00039 -0.00347 -0.00056 -0.00403 1.62751 D89 -1.26595 0.00025 -0.00189 -0.00033 -0.00222 -1.26818 D90 -2.28142 -0.00101 0.00085 0.00025 0.00110 -2.28032 D91 -1.94762 -0.00094 0.00098 0.00032 0.00130 -1.94632 D92 -0.25957 -0.00125 -0.00180 -0.00029 -0.00209 -0.26166 D93 3.12612 -0.00061 -0.00022 -0.00006 -0.00028 3.12583 D94 1.35774 0.00108 0.00102 -0.00006 0.00095 1.35869 D95 1.69154 0.00115 0.00114 0.00001 0.00115 1.69269 D96 -2.90360 0.00084 -0.00164 -0.00060 -0.00224 -2.90584 D97 0.48209 0.00148 -0.00006 -0.00037 -0.00043 0.48166 D98 0.38951 0.00037 0.00120 0.00025 0.00144 0.39096 D99 -1.27302 0.00014 -0.00146 -0.00002 -0.00148 -1.27450 D100 2.23774 0.00047 -0.00034 -0.00021 -0.00055 2.23720 D101 0.04935 0.00006 0.00118 0.00019 0.00137 0.05071 D102 -1.61319 -0.00017 -0.00148 -0.00008 -0.00155 -1.61474 D103 1.89758 0.00016 -0.00036 -0.00026 -0.00062 1.89695 D104 1.24666 -0.00062 0.00214 0.00048 0.00261 1.24927 D105 -0.41588 -0.00085 -0.00051 0.00021 -0.00031 -0.41619 D106 3.09489 -0.00052 0.00060 0.00002 0.00062 3.09551 D107 -1.64960 0.00001 0.00370 0.00073 0.00442 -1.64518 D108 2.97105 -0.00022 0.00104 0.00046 0.00150 2.97255 D109 0.19863 0.00011 0.00216 0.00027 0.00243 0.20106 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006336 0.001800 NO RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-8.705088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941776 -0.107778 -0.282313 2 6 0 -0.332268 0.378728 0.004056 3 1 0 1.798729 0.330160 0.194705 4 1 0 1.133581 -0.548590 -1.241878 5 1 0 -0.446510 1.007295 0.869871 6 6 0 -1.458061 -0.126092 -0.584095 7 1 0 -1.400597 -0.625206 -1.531108 8 1 0 -2.429945 0.240189 -0.311999 9 6 0 0.853311 -2.040006 0.808552 10 6 0 -0.291527 -2.582308 0.227949 11 1 0 1.818564 -2.436570 0.554126 12 1 0 0.789196 -1.595417 1.783309 13 1 0 -0.166327 -3.211523 -0.635885 14 6 0 -1.547139 -2.131983 0.525994 15 1 0 -1.741030 -1.635224 1.455998 16 1 0 -2.407916 -2.540797 0.031329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393515 0.000000 3 H 1.074106 2.140059 0.000000 4 H 1.073252 2.135646 1.810634 0.000000 5 H 2.120909 1.076003 2.440381 3.062181 0.000000 6 C 2.418806 1.366812 3.379552 2.706989 2.102812 7 H 2.704427 2.122720 3.758568 2.551779 3.056149 8 H 3.389758 2.125872 4.259873 3.766372 2.432957 9 C 2.220657 2.811242 2.624558 2.550909 3.313508 10 C 2.811530 2.969768 3.585071 2.885711 3.649840 11 H 2.625197 3.585325 2.790048 2.694309 4.134061 12 H 2.550127 2.884557 2.692706 3.219659 3.022490 13 H 3.314534 3.650611 4.134590 3.024599 4.488232 14 C 3.308393 2.837605 4.167341 3.580331 3.344354 15 H 3.542918 2.854601 4.240694 4.089340 3.000372 16 H 4.151914 3.582274 5.095581 4.258186 4.139955 6 7 8 9 10 6 C 0.000000 7 H 1.072031 0.000000 8 H 1.073665 1.815129 0.000000 9 C 3.308319 3.543412 4.151469 0.000000 10 C 2.837818 2.855620 3.582019 1.393501 0.000000 11 H 4.167748 4.241726 5.095590 1.074108 2.140120 12 H 3.579620 4.089237 4.257068 1.073276 2.135664 13 H 3.345316 3.002312 4.140433 2.120970 1.076009 14 C 2.294304 2.554118 2.666229 2.418773 1.366816 15 H 2.553337 3.171567 2.667881 2.704375 2.122766 16 H 2.666790 2.669343 2.802185 3.389760 2.125909 11 12 13 14 15 11 H 0.000000 12 H 1.810532 0.000000 13 H 2.440589 3.062242 0.000000 14 C 3.379575 2.706882 2.102858 0.000000 15 H 3.758489 2.551620 3.056205 1.072041 0.000000 16 H 4.259967 3.766259 2.433058 1.073666 1.815071 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 1.081255 1.212226 0.253176 2 6 0 1.451662 -0.006495 -0.311980 3 1 0 1.377649 2.130266 -0.219112 4 1 0 0.930943 1.276610 1.313897 5 1 0 1.809474 -0.000968 -1.326733 6 6 0 1.119082 -1.206285 0.251998 7 1 0 0.907641 -1.275029 1.300720 8 1 0 1.381887 -2.129594 -0.228823 9 6 0 -1.080927 1.212359 -0.253070 10 6 0 -1.451829 -0.006270 0.311926 11 1 0 -1.377845 2.130535 0.218630 12 1 0 -0.929696 1.276617 -1.313693 13 1 0 -1.810686 -0.000697 1.326316 14 6 0 -1.119198 -1.206111 -0.251921 15 1 0 -0.906908 -1.274866 -1.300481 16 1 0 -1.382726 -2.129417 0.228512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5504372 3.5487395 2.2823342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3783280425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613105894 A.U. after 10 cycles Convg = 0.3299D-08 -V/T = 2.0023 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 -0.000911926 -0.020478537 0.011590659 2 6 0.000000073 0.000033859 -0.000051411 3 1 -0.000009775 0.000048000 -0.000040311 4 1 -0.000033237 -0.000042753 0.000020051 5 1 -0.000008209 -0.000062084 0.000053345 6 6 -0.000194120 -0.004179067 0.002300131 7 1 0.000030639 -0.000026066 0.000011903 8 1 0.000007121 0.000006394 -0.000015971 9 6 0.000981454 0.020504234 -0.011545985 10 6 -0.000024063 -0.000062017 0.000066688 11 1 -0.000018639 -0.000031228 0.000000273 12 1 -0.000042395 0.000005013 -0.000032407 13 1 0.000004252 0.000080023 -0.000055738 14 6 0.000168221 0.004203198 -0.002297314 15 1 0.000042424 -0.000004244 0.000000098 16 1 0.000008179 0.000005273 -0.000004011 ------------------------------------------------------------------- Cartesian Forces: Max 0.020504234 RMS 0.004905465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004910600 RMS 0.000728665 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 7 8 9 10 11 12 13 14 DE= -2.02D-06 DEPred=-8.71D-08 R= 2.32D+01 SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.4000D+00 5.2931D-02 Trust test= 2.32D+01 RLast= 1.76D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00782 0.01003 0.01359 0.01817 Eigenvalues --- 0.01935 0.02514 0.02590 0.03331 0.03808 Eigenvalues --- 0.03996 0.04041 0.04542 0.04703 0.04750 Eigenvalues --- 0.05386 0.05487 0.05852 0.06044 0.06399 Eigenvalues --- 0.06600 0.06912 0.08989 0.09436 0.09649 Eigenvalues --- 0.10038 0.25485 0.26143 0.26315 0.26581 Eigenvalues --- 0.27691 0.28180 0.29281 0.29543 0.32191 Eigenvalues --- 0.32334 0.33095 0.36487 0.36605 0.38058 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.86747904D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94809 -1.82877 1.07939 -0.24925 0.05053 Iteration 1 RMS(Cart)= 0.00041741 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63336 0.00120 -0.00001 -0.00002 -0.00003 2.63333 R2 2.02977 0.00121 -0.00003 0.00000 -0.00003 2.02973 R3 2.02815 0.00087 -0.00003 0.00001 -0.00002 2.02813 R4 4.19643 -0.00491 0.00000 0.00000 0.00000 4.19643 R5 5.31302 -0.00226 -0.00046 -0.00009 -0.00055 5.31247 R6 4.96090 -0.00301 -0.00020 0.00008 -0.00012 4.96078 R7 4.81904 -0.00264 0.00034 0.00008 0.00042 4.81947 R8 2.03335 0.00001 -0.00010 0.00012 0.00002 2.03337 R9 2.58290 0.00041 0.00003 0.00000 0.00003 2.58293 R10 5.31248 -0.00231 0.00007 -0.00005 0.00003 5.31250 R11 5.61205 -0.00078 -0.00004 -0.00020 -0.00024 5.61180 R12 5.45102 -0.00084 -0.00017 0.00004 -0.00013 5.45089 R13 5.36230 -0.00072 0.00009 -0.00014 -0.00005 5.36225 R14 5.39441 -0.00046 0.00051 -0.00008 0.00044 5.39485 R15 4.95970 -0.00298 0.00018 0.00035 0.00054 4.96023 R16 4.82052 -0.00258 -0.00090 -0.00008 -0.00097 4.81955 R17 5.45320 -0.00084 -0.00206 -0.00014 -0.00220 5.45100 R18 2.02585 0.00020 -0.00002 0.00002 0.00000 2.02585 R19 2.02893 0.00021 -0.00003 -0.00001 -0.00004 2.02889 R20 5.36270 -0.00073 -0.00064 -0.00013 -0.00077 5.36193 R21 4.33561 -0.00094 0.00000 0.00000 0.00000 4.33561 R22 4.82511 -0.00039 0.00130 0.00014 0.00144 4.82654 R23 5.03950 -0.00045 -0.00027 -0.00016 -0.00043 5.03908 R24 5.39634 -0.00046 -0.00188 -0.00015 -0.00203 5.39431 R25 4.82658 -0.00041 -0.00026 -0.00001 -0.00027 4.82631 R26 5.03844 -0.00046 0.00026 0.00008 0.00033 5.03877 R27 2.63334 0.00118 0.00000 -0.00004 -0.00004 2.63330 R28 2.02977 0.00124 -0.00003 0.00001 -0.00002 2.02975 R29 2.02820 0.00084 -0.00002 -0.00002 -0.00005 2.02815 R30 2.03336 0.00000 0.00002 -0.00003 -0.00001 2.03335 R31 2.58291 0.00042 0.00008 -0.00008 0.00000 2.58291 R32 2.02586 0.00020 -0.00001 0.00000 -0.00001 2.02586 R33 2.02893 0.00020 -0.00004 0.00002 -0.00002 2.02891 A1 2.08957 -0.00044 0.00033 -0.00007 0.00026 2.08983 A2 2.08348 -0.00030 -0.00028 -0.00002 -0.00030 2.08318 A3 2.15266 0.00109 0.00007 -0.00002 0.00004 2.15270 A4 2.00638 -0.00018 0.00010 0.00002 0.00012 2.00650 A5 2.25007 0.00093 0.00021 0.00021 0.00042 2.25049 A6 1.52450 0.00027 -0.00018 0.00023 0.00005 1.52455 A7 1.49658 0.00018 0.00051 0.00020 0.00071 1.49730 A8 1.43117 0.00047 -0.00020 -0.00005 -0.00025 1.43092 A9 2.08897 0.00122 -0.00048 -0.00006 -0.00054 2.08843 A10 0.80643 0.00076 0.00008 0.00000 0.00008 0.80651 A11 0.81387 0.00074 -0.00005 -0.00003 -0.00008 0.81380 A12 0.71424 0.00076 0.00004 0.00000 0.00004 0.71427 A13 2.05598 0.00005 0.00007 0.00003 0.00010 2.05608 A14 2.13610 -0.00024 -0.00044 0.00001 -0.00043 2.13567 A15 1.69141 -0.00052 -0.00015 0.00003 -0.00011 1.69130 A16 1.88537 -0.00055 -0.00039 0.00001 -0.00038 1.88499 A17 2.06526 0.00005 0.00013 0.00000 0.00013 2.06539 A18 1.89348 0.00012 -0.00084 0.00014 -0.00070 1.89278 A19 2.12145 0.00020 -0.00086 0.00013 -0.00073 2.12072 A20 1.51551 -0.00013 -0.00084 0.00015 -0.00069 1.51482 A21 1.90013 0.00009 -0.00093 0.00009 -0.00084 1.89928 A22 1.52124 0.00001 -0.00091 0.00008 -0.00083 1.52041 A23 1.72413 0.00029 -0.00024 0.00003 -0.00021 1.72392 A24 1.91015 0.00037 -0.00033 0.00002 -0.00031 1.90984 A25 0.88493 0.00049 -0.00010 0.00001 -0.00009 0.88484 A26 0.99508 0.00049 -0.00037 -0.00001 -0.00038 0.99470 A27 0.74630 0.00041 -0.00005 -0.00002 -0.00007 0.74623 A28 0.74511 0.00020 -0.00010 0.00000 -0.00011 0.74500 A29 0.98538 0.00046 -0.00029 -0.00002 -0.00031 0.98507 A30 0.92140 0.00037 -0.00061 -0.00004 -0.00065 0.92075 A31 2.10358 0.00005 -0.00042 0.00004 -0.00038 2.10320 A32 2.10660 -0.00011 0.00031 -0.00005 0.00026 2.10686 A33 2.12762 0.00001 0.00007 -0.00004 0.00003 2.12765 A34 2.01665 -0.00004 0.00008 0.00002 0.00011 2.01676 A35 2.02259 0.00027 -0.00019 -0.00002 -0.00021 2.02238 A36 1.37085 0.00013 0.00024 -0.00002 0.00022 1.37107 A37 2.20788 0.00034 0.00029 0.00004 0.00033 2.20822 A38 1.46945 0.00011 0.00068 0.00006 0.00075 1.47020 A39 1.49874 0.00014 -0.00022 0.00004 -0.00018 1.49856 A40 0.80288 0.00022 -0.00009 -0.00002 -0.00011 0.80276 A41 0.79072 0.00019 0.00012 0.00001 0.00014 0.79085 A42 0.70897 0.00014 -0.00003 0.00002 -0.00001 0.70897 A43 0.80654 0.00076 0.00005 -0.00004 0.00001 0.80655 A44 0.81383 0.00073 -0.00003 0.00000 -0.00003 0.81380 A45 2.25088 0.00091 -0.00011 0.00004 -0.00007 2.25081 A46 0.71428 0.00077 0.00006 -0.00002 0.00004 0.71432 A47 2.15308 0.00111 -0.00024 -0.00008 -0.00032 2.15276 A48 1.52508 0.00025 -0.00036 0.00009 -0.00027 1.52481 A49 1.43018 0.00043 0.00057 0.00007 0.00065 1.43083 A50 1.49746 0.00018 0.00013 0.00002 0.00015 1.49760 A51 2.08794 0.00120 0.00036 0.00007 0.00043 2.08837 A52 2.08969 -0.00046 0.00012 0.00000 0.00012 2.08981 A53 2.08350 -0.00019 -0.00029 -0.00008 -0.00037 2.08313 A54 2.00617 -0.00025 0.00024 0.00005 0.00028 2.00645 A55 0.88486 0.00049 -0.00001 0.00002 0.00000 0.88486 A56 0.99485 0.00051 -0.00013 0.00003 -0.00010 0.99475 A57 1.89434 0.00013 -0.00120 -0.00008 -0.00128 1.89306 A58 1.72396 0.00030 0.00005 0.00003 0.00009 1.72405 A59 0.74615 0.00040 0.00007 0.00002 0.00008 0.74623 A60 0.74498 0.00021 0.00003 0.00004 0.00007 0.74504 A61 2.12248 0.00020 -0.00134 -0.00010 -0.00144 2.12104 A62 0.98516 0.00044 -0.00007 0.00001 -0.00006 0.98510 A63 0.92108 0.00036 -0.00029 0.00002 -0.00028 0.92081 A64 1.51651 -0.00013 -0.00131 -0.00009 -0.00140 1.51511 A65 1.90979 0.00035 0.00014 0.00005 0.00019 1.90998 A66 1.69119 -0.00054 0.00007 0.00007 0.00014 1.69133 A67 1.90100 0.00008 -0.00131 -0.00013 -0.00143 1.89957 A68 1.88496 -0.00055 0.00002 0.00007 0.00009 1.88505 A69 1.52221 0.00000 -0.00140 -0.00014 -0.00154 1.52067 A70 2.05609 0.00008 0.00007 -0.00003 0.00004 2.05613 A71 2.13606 -0.00026 -0.00038 0.00005 -0.00033 2.13573 A72 2.06532 0.00004 0.00009 -0.00002 0.00007 2.06539 A73 0.80281 0.00023 -0.00009 0.00003 -0.00007 0.80275 A74 0.79081 0.00019 0.00005 -0.00001 0.00004 0.79085 A75 2.20856 0.00034 -0.00013 -0.00008 -0.00021 2.20835 A76 0.70899 0.00013 0.00000 0.00000 0.00001 0.70900 A77 2.02162 0.00029 0.00082 0.00009 0.00090 2.02253 A78 1.47018 0.00010 0.00024 -0.00009 0.00015 1.47033 A79 2.12794 0.00000 -0.00036 -0.00005 -0.00040 2.12754 A80 1.36995 0.00015 0.00114 0.00009 0.00123 1.37118 A81 1.49925 0.00014 -0.00047 -0.00008 -0.00055 1.49870 A82 2.10364 0.00001 -0.00041 -0.00004 -0.00045 2.10319 A83 2.10665 -0.00011 0.00015 0.00002 0.00017 2.10682 A84 2.01653 -0.00001 0.00018 0.00005 0.00023 2.01676 D1 -0.26160 -0.00123 -0.00150 -0.00005 -0.00155 -0.26315 D2 3.12652 -0.00061 -0.00034 -0.00026 -0.00061 3.12592 D3 -2.27931 -0.00102 -0.00032 -0.00019 -0.00051 -2.27981 D4 -1.94530 -0.00095 -0.00022 -0.00016 -0.00038 -1.94568 D5 -2.90601 0.00086 -0.00186 0.00010 -0.00176 -2.90777 D6 0.48211 0.00147 -0.00070 -0.00011 -0.00082 0.48129 D7 1.35946 0.00107 -0.00068 -0.00004 -0.00072 1.35874 D8 1.69348 0.00114 -0.00058 -0.00001 -0.00059 1.69288 D9 1.62628 -0.00032 -0.00141 0.00021 -0.00121 1.62507 D10 -1.26878 0.00030 -0.00025 -0.00001 -0.00027 -1.26905 D11 -0.39143 -0.00011 -0.00023 0.00006 -0.00017 -0.39160 D12 -0.05742 -0.00004 -0.00013 0.00009 -0.00004 -0.05746 D13 2.55096 -0.00016 0.00079 -0.00003 0.00076 2.55172 D14 3.00180 -0.00023 0.00097 -0.00003 0.00095 3.00275 D15 -1.99318 -0.00005 0.00000 -0.00013 -0.00012 -1.99330 D16 2.12690 -0.00030 0.00037 -0.00009 0.00028 2.12718 D17 3.09312 0.00020 -0.00022 0.00007 -0.00015 3.09297 D18 -2.73922 0.00013 -0.00004 0.00007 0.00004 -2.73919 D19 -1.45102 0.00031 -0.00101 -0.00003 -0.00103 -1.45205 D20 2.66906 0.00006 -0.00064 0.00001 -0.00063 2.66843 D21 2.08598 -0.00013 -0.00027 0.00006 -0.00021 2.08577 D22 2.53682 -0.00020 -0.00008 0.00006 -0.00002 2.53680 D23 -2.45816 -0.00002 -0.00105 -0.00004 -0.00109 -2.45925 D24 1.66191 -0.00028 -0.00068 0.00000 -0.00068 1.66123 D25 -0.41659 -0.00085 0.00042 0.00013 0.00055 -0.41605 D26 3.09506 -0.00052 0.00049 0.00008 0.00057 3.09563 D27 1.24984 -0.00064 0.00049 0.00010 0.00059 1.25043 D28 2.97278 -0.00023 0.00160 -0.00010 0.00150 2.97428 D29 0.20125 0.00010 0.00166 -0.00014 0.00152 0.20277 D30 -1.64398 -0.00001 0.00167 -0.00013 0.00154 -1.64243 D31 -1.27524 0.00014 0.00047 0.00009 0.00056 -1.27468 D32 2.23641 0.00047 0.00054 0.00005 0.00059 2.23700 D33 0.39119 0.00036 0.00054 0.00007 0.00061 0.39180 D34 -1.61554 -0.00014 0.00044 0.00009 0.00053 -1.61501 D35 1.89611 0.00018 0.00051 0.00005 0.00055 1.89666 D36 0.05089 0.00007 0.00051 0.00006 0.00057 0.05146 D37 -1.45124 0.00031 -0.00090 0.00003 -0.00087 -1.45211 D38 -2.45841 -0.00004 -0.00097 0.00003 -0.00094 -2.45935 D39 -1.99316 -0.00005 -0.00017 -0.00003 -0.00020 -1.99336 D40 2.66918 0.00006 -0.00058 -0.00005 -0.00062 2.66856 D41 1.66201 -0.00030 -0.00065 -0.00004 -0.00069 1.66132 D42 2.12725 -0.00031 0.00015 -0.00010 0.00005 2.12730 D43 3.09336 0.00019 -0.00031 0.00002 -0.00029 3.09307 D44 2.08619 -0.00016 -0.00038 0.00002 -0.00036 2.08583 D45 2.55144 -0.00017 0.00042 -0.00003 0.00038 2.55182 D46 -2.73897 0.00013 -0.00016 0.00003 -0.00013 -2.73910 D47 2.53704 -0.00022 -0.00024 0.00004 -0.00020 2.53684 D48 3.00229 -0.00023 0.00056 -0.00002 0.00054 3.00283 D49 -2.42135 0.00004 -0.00027 -0.00004 -0.00031 -2.42166 D50 2.43312 -0.00002 0.00033 -0.00002 0.00031 2.43343 D51 -3.12948 -0.00003 -0.00013 -0.00007 -0.00020 -3.12968 D52 -1.71310 0.00013 -0.00058 0.00000 -0.00058 -1.71368 D53 3.14136 0.00008 0.00002 0.00002 0.00004 3.14141 D54 -2.42124 0.00006 -0.00044 -0.00003 -0.00047 -2.42170 D55 3.14108 0.00006 0.00033 0.00006 0.00039 3.14147 D56 1.71236 0.00000 0.00093 0.00008 0.00101 1.71337 D57 2.43295 -0.00001 0.00047 0.00003 0.00050 2.43345 D58 0.93985 -0.00077 -0.00059 -0.00001 -0.00060 0.93925 D59 -1.67120 -0.00021 0.00068 0.00001 0.00069 -1.67051 D60 -2.68470 -0.00018 0.00065 0.00002 0.00067 -2.68403 D61 -2.14575 -0.00020 -0.00038 -0.00002 -0.00039 -2.14615 D62 2.47325 -0.00005 0.00102 -0.00007 0.00094 2.47419 D63 1.45975 -0.00002 0.00098 -0.00006 0.00092 1.46067 D64 1.99870 -0.00004 -0.00004 -0.00010 -0.00014 1.99856 D65 -2.08520 0.00015 0.00062 0.00004 0.00066 -2.08454 D66 -3.09870 0.00018 0.00059 0.00005 0.00064 -3.09806 D67 -2.55975 0.00015 -0.00044 0.00002 -0.00042 -2.56017 D68 -2.54031 -0.00003 0.00049 0.00004 0.00052 -2.53979 D69 2.72938 0.00000 0.00045 0.00005 0.00050 2.72988 D70 -3.01486 -0.00002 -0.00057 0.00001 -0.00056 -3.01542 D71 2.02068 0.00029 0.00063 -0.00005 0.00059 2.02127 D72 -2.55951 0.00016 -0.00079 0.00006 -0.00073 -2.56025 D73 -3.01456 -0.00003 -0.00096 0.00004 -0.00091 -3.01547 D74 -2.14563 -0.00019 -0.00059 0.00001 -0.00058 -2.14620 D75 1.99849 -0.00005 -0.00023 0.00006 -0.00017 1.99833 D76 -2.08510 0.00016 0.00044 0.00006 0.00050 -2.08460 D77 -2.54015 -0.00003 0.00027 0.00005 0.00032 -2.53982 D78 -1.67121 -0.00019 0.00064 0.00002 0.00066 -1.67055 D79 2.47291 -0.00005 0.00100 0.00007 0.00107 2.47398 D80 -3.09858 0.00018 0.00049 0.00003 0.00052 -3.09806 D81 2.72956 -0.00001 0.00032 0.00002 0.00034 2.72990 D82 -2.68469 -0.00017 0.00069 -0.00002 0.00067 -2.68401 D83 1.45943 -0.00003 0.00105 0.00003 0.00109 1.46052 D84 2.00836 0.00005 0.00089 0.00006 0.00094 2.00930 D85 0.98083 -0.00016 -0.00069 -0.00001 -0.00069 0.98013 D86 -0.39114 -0.00014 -0.00052 0.00009 -0.00044 -0.39158 D87 -0.05714 -0.00008 -0.00039 0.00011 -0.00028 -0.05742 D88 1.62751 -0.00036 -0.00201 -0.00004 -0.00205 1.62547 D89 -1.26818 0.00027 -0.00100 0.00001 -0.00099 -1.26916 D90 -2.28032 -0.00101 0.00009 0.00002 0.00011 -2.28021 D91 -1.94632 -0.00095 0.00023 0.00004 0.00027 -1.94605 D92 -0.26166 -0.00123 -0.00140 -0.00010 -0.00150 -0.26316 D93 3.12583 -0.00060 -0.00038 -0.00006 -0.00044 3.12539 D94 1.35869 0.00107 -0.00012 0.00007 -0.00005 1.35864 D95 1.69269 0.00113 0.00002 0.00009 0.00011 1.69280 D96 -2.90584 0.00085 -0.00161 -0.00005 -0.00166 -2.90750 D97 0.48166 0.00148 -0.00059 -0.00001 -0.00060 0.48106 D98 0.39096 0.00036 0.00080 0.00005 0.00085 0.39181 D99 -1.27450 0.00015 -0.00023 -0.00001 -0.00024 -1.27474 D100 2.23720 0.00047 -0.00002 -0.00009 -0.00010 2.23709 D101 0.05071 0.00005 0.00072 0.00004 0.00076 0.05148 D102 -1.61474 -0.00016 -0.00031 -0.00002 -0.00032 -1.61507 D103 1.89695 0.00016 -0.00010 -0.00009 -0.00019 1.89676 D104 1.24927 -0.00064 0.00116 0.00009 0.00125 1.25053 D105 -0.41619 -0.00085 0.00013 0.00003 0.00017 -0.41602 D106 3.09551 -0.00053 0.00034 -0.00004 0.00030 3.09581 D107 -1.64518 -0.00002 0.00219 0.00014 0.00232 -1.64285 D108 2.97255 -0.00023 0.00116 0.00008 0.00124 2.97378 D109 0.20106 0.00009 0.00136 0.00000 0.00137 0.20243 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002917 0.001800 NO RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-2.925319D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941651 -0.107813 -0.282326 2 6 0 -0.332301 0.378825 0.004138 3 1 0 1.798887 0.330205 0.194071 4 1 0 1.132833 -0.549259 -1.241713 5 1 0 -0.446678 1.006680 0.870462 6 6 0 -1.457876 -0.126244 -0.584254 7 1 0 -1.399623 -0.625743 -1.531017 8 1 0 -2.429961 0.240023 -0.312943 9 6 0 0.853177 -2.039959 0.808680 10 6 0 -0.291545 -2.582102 0.227746 11 1 0 1.818519 -2.436390 0.554428 12 1 0 0.788469 -1.595556 1.783455 13 1 0 -0.166345 -3.209979 -0.637055 14 6 0 -1.547060 -2.131859 0.526325 15 1 0 -1.740220 -1.635574 1.456730 16 1 0 -2.408091 -2.540376 0.031886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393496 0.000000 3 H 1.074089 2.140187 0.000000 4 H 1.073242 2.135440 1.810680 0.000000 5 H 2.120961 1.076012 2.440837 3.062203 0.000000 6 C 2.418518 1.366828 3.379444 2.706098 2.102911 7 H 2.703524 2.122506 3.757690 2.550075 3.056143 8 H 3.389645 2.126025 4.260088 3.765512 2.433437 9 C 2.220655 2.811256 2.624841 2.550393 3.312922 10 C 2.811237 2.969638 3.585049 2.884548 3.649179 11 H 2.625133 3.585286 2.790034 2.693984 4.133488 12 H 2.550351 2.884488 2.693630 3.219466 3.021717 13 H 3.313144 3.649409 4.133499 3.022070 4.486804 14 C 3.308226 2.837579 4.167435 3.579443 3.343605 15 H 3.542711 2.854832 4.240740 4.088534 2.999744 16 H 4.151730 3.582095 5.095606 4.257316 4.139076 6 7 8 9 10 6 C 0.000000 7 H 1.072032 0.000000 8 H 1.073644 1.815173 0.000000 9 C 3.308101 3.542498 4.151548 0.000000 10 C 2.837413 2.854545 3.581838 1.393481 0.000000 11 H 4.167509 4.240750 5.095596 1.074098 2.140168 12 H 3.579243 4.088277 4.257055 1.073251 2.135400 13 H 3.343690 2.999737 4.139025 2.120971 1.076004 14 C 2.294304 2.553974 2.666405 2.418533 1.366816 15 H 2.554097 3.172129 2.669335 2.703554 2.122494 16 H 2.666564 2.669362 2.801786 3.389645 2.125999 11 12 13 14 15 11 H 0.000000 12 H 1.810666 0.000000 13 H 2.440851 3.062172 0.000000 14 C 3.379445 2.706047 2.102896 0.000000 15 H 3.757669 2.550023 3.056104 1.072037 0.000000 16 H 4.260058 3.765458 2.433368 1.073653 1.815186 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 1.081328 1.212016 0.253066 2 6 0 1.451665 -0.006629 -0.312256 3 1 0 1.377988 2.130241 -0.218658 4 1 0 0.930497 1.275800 1.313740 5 1 0 1.808514 -0.001218 -1.327357 6 6 0 1.118897 -1.206210 0.252092 7 1 0 0.907160 -1.274135 1.300808 8 1 0 1.381771 -2.129835 -0.228039 9 6 0 -1.080883 1.212330 -0.253050 10 6 0 -1.451559 -0.006191 0.312279 11 1 0 -1.377585 2.130641 0.218498 12 1 0 -0.929977 1.275986 -1.313730 13 1 0 -1.808724 -0.000677 1.327261 14 6 0 -1.119325 -1.205898 -0.252088 15 1 0 -0.907738 -1.273907 -1.300834 16 1 0 -1.382643 -2.129403 0.228052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509549 3.5490163 2.2827807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3887449010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613106409 A.U. after 9 cycles Convg = 0.8603D-08 -V/T = 2.0023 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 -0.000921044 -0.020478727 0.011581702 2 6 -0.000005019 -0.000034903 -0.000002198 3 1 -0.000007513 0.000033845 -0.000016644 4 1 -0.000002840 -0.000001727 -0.000001458 5 1 -0.000004627 -0.000004055 -0.000000677 6 6 -0.000182036 -0.004187245 0.002315702 7 1 -0.000000519 0.000001686 -0.000006286 8 1 -0.000000907 -0.000004920 0.000008517 9 6 0.000957378 0.020472918 -0.011559839 10 6 -0.000010030 -0.000012952 0.000025913 11 1 -0.000011671 -0.000017108 0.000001639 12 1 -0.000002461 0.000002738 -0.000004934 13 1 0.000000153 0.000016600 -0.000016566 14 6 0.000188159 0.004192379 -0.002314210 15 1 -0.000001491 0.000008256 -0.000002392 16 1 0.000004468 0.000013215 -0.000008269 ------------------------------------------------------------------- Cartesian Forces: Max 0.020478727 RMS 0.004903124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004911038 RMS 0.000728859 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 7 8 9 10 11 12 13 14 15 DE= -5.15D-07 DEPred=-2.93D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00461 0.00739 0.00837 0.01386 0.01798 Eigenvalues --- 0.01933 0.02342 0.02515 0.03331 0.03810 Eigenvalues --- 0.03994 0.04039 0.04490 0.04693 0.04752 Eigenvalues --- 0.05188 0.05400 0.05486 0.06042 0.06281 Eigenvalues --- 0.06597 0.06875 0.08998 0.09424 0.09648 Eigenvalues --- 0.09783 0.25495 0.25960 0.26311 0.26555 Eigenvalues --- 0.27700 0.28175 0.29280 0.29555 0.32190 Eigenvalues --- 0.32321 0.33080 0.36476 0.36609 0.37864 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.80263522D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37055 -0.62025 0.40728 -0.17057 0.01300 Iteration 1 RMS(Cart)= 0.00004614 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63333 0.00120 -0.00001 0.00001 -0.00001 2.63332 R2 2.02973 0.00122 -0.00001 0.00001 0.00000 2.02973 R3 2.02813 0.00087 0.00000 0.00000 0.00000 2.02814 R4 4.19643 -0.00491 0.00000 0.00000 0.00000 4.19643 R5 5.31247 -0.00226 -0.00004 -0.00001 -0.00005 5.31242 R6 4.96078 -0.00301 0.00004 0.00004 0.00009 4.96087 R7 4.81947 -0.00263 -0.00001 0.00000 -0.00001 4.81946 R8 2.03337 0.00000 0.00003 -0.00004 -0.00001 2.03336 R9 2.58293 0.00042 -0.00001 -0.00002 -0.00003 2.58290 R10 5.31250 -0.00231 -0.00004 -0.00002 -0.00005 5.31245 R11 5.61180 -0.00078 -0.00008 -0.00008 -0.00015 5.61165 R12 5.45089 -0.00083 -0.00011 0.00005 -0.00005 5.45084 R13 5.36225 -0.00072 -0.00007 -0.00008 -0.00015 5.36209 R14 5.39485 -0.00045 -0.00010 -0.00003 -0.00013 5.39472 R15 4.96023 -0.00298 0.00014 0.00017 0.00032 4.96055 R16 4.81955 -0.00257 -0.00008 -0.00002 -0.00009 4.81945 R17 5.45100 -0.00082 -0.00017 0.00001 -0.00016 5.45085 R18 2.02585 0.00021 0.00001 0.00000 0.00000 2.02585 R19 2.02889 0.00021 -0.00001 0.00001 0.00000 2.02889 R20 5.36193 -0.00073 -0.00006 0.00000 -0.00006 5.36187 R21 4.33561 -0.00094 0.00000 0.00000 0.00000 4.33561 R22 4.82654 -0.00040 0.00007 0.00002 0.00009 4.82663 R23 5.03908 -0.00046 -0.00006 -0.00012 -0.00018 5.03889 R24 5.39431 -0.00045 -0.00013 0.00005 -0.00008 5.39423 R25 4.82631 -0.00041 0.00000 0.00005 0.00005 4.82636 R26 5.03877 -0.00046 0.00001 -0.00003 -0.00002 5.03875 R27 2.63330 0.00118 -0.00001 0.00002 0.00001 2.63331 R28 2.02975 0.00124 0.00000 -0.00001 -0.00001 2.02974 R29 2.02815 0.00086 -0.00001 0.00000 -0.00001 2.02814 R30 2.03335 0.00000 -0.00001 0.00002 0.00001 2.03337 R31 2.58291 0.00043 -0.00003 0.00002 -0.00001 2.58290 R32 2.02586 0.00021 0.00000 0.00000 0.00000 2.02585 R33 2.02891 0.00021 0.00000 -0.00001 -0.00001 2.02890 A1 2.08983 -0.00044 -0.00001 -0.00002 -0.00003 2.08981 A2 2.08318 -0.00029 -0.00005 0.00000 -0.00005 2.08313 A3 2.15270 0.00109 -0.00002 -0.00002 -0.00004 2.15266 A4 2.00650 -0.00019 0.00004 -0.00002 0.00002 2.00653 A5 2.25049 0.00093 0.00009 0.00011 0.00020 2.25068 A6 1.52455 0.00027 0.00008 0.00012 0.00020 1.52475 A7 1.49730 0.00017 0.00011 0.00007 0.00018 1.49748 A8 1.43092 0.00047 -0.00002 -0.00002 -0.00004 1.43088 A9 2.08843 0.00123 -0.00004 -0.00001 -0.00005 2.08838 A10 0.80651 0.00076 0.00000 0.00000 -0.00001 0.80650 A11 0.81380 0.00075 -0.00002 0.00001 0.00000 0.81379 A12 0.71427 0.00076 0.00001 -0.00001 0.00000 0.71427 A13 2.05608 0.00005 0.00001 0.00000 0.00001 2.05609 A14 2.13567 -0.00024 -0.00002 0.00005 0.00002 2.13570 A15 1.69130 -0.00052 0.00001 0.00003 0.00005 1.69135 A16 1.88499 -0.00054 -0.00001 0.00003 0.00003 1.88502 A17 2.06539 0.00005 0.00001 -0.00003 -0.00002 2.06536 A18 1.89278 0.00013 -0.00004 0.00002 -0.00002 1.89276 A19 2.12072 0.00021 -0.00005 0.00001 -0.00004 2.12069 A20 1.51482 -0.00012 -0.00004 0.00002 -0.00002 1.51480 A21 1.89928 0.00010 -0.00006 -0.00001 -0.00007 1.89921 A22 1.52041 0.00001 -0.00007 -0.00001 -0.00008 1.52033 A23 1.72392 0.00030 0.00001 0.00004 0.00005 1.72396 A24 1.90984 0.00037 0.00000 0.00005 0.00005 1.90989 A25 0.88484 0.00049 0.00000 0.00002 0.00002 0.88486 A26 0.99470 0.00050 -0.00002 0.00003 0.00001 0.99471 A27 0.74623 0.00042 -0.00001 0.00001 0.00001 0.74623 A28 0.74500 0.00021 0.00000 0.00002 0.00001 0.74502 A29 0.98507 0.00047 -0.00002 0.00002 0.00000 0.98507 A30 0.92075 0.00038 -0.00005 0.00004 -0.00001 0.92073 A31 2.10320 0.00006 -0.00003 0.00002 -0.00001 2.10319 A32 2.10686 -0.00011 -0.00001 0.00000 -0.00001 2.10685 A33 2.12765 0.00001 -0.00003 -0.00002 -0.00005 2.12761 A34 2.01676 -0.00005 0.00005 -0.00001 0.00004 2.01679 A35 2.02238 0.00028 0.00000 0.00002 0.00002 2.02240 A36 1.37107 0.00013 0.00002 0.00001 0.00003 1.37110 A37 2.20822 0.00034 0.00001 -0.00001 0.00000 2.20821 A38 1.47020 0.00010 0.00004 -0.00003 0.00001 1.47021 A39 1.49856 0.00014 -0.00001 -0.00002 -0.00002 1.49853 A40 0.80276 0.00023 -0.00002 0.00001 -0.00001 0.80276 A41 0.79085 0.00019 0.00000 0.00001 0.00001 0.79087 A42 0.70897 0.00014 0.00002 0.00000 0.00002 0.70898 A43 0.80655 0.00077 -0.00001 -0.00001 -0.00002 0.80653 A44 0.81380 0.00073 0.00000 0.00000 0.00000 0.81380 A45 2.25081 0.00091 0.00003 0.00003 0.00006 2.25087 A46 0.71432 0.00077 0.00000 -0.00002 -0.00001 0.71430 A47 2.15276 0.00111 -0.00004 -0.00003 -0.00007 2.15269 A48 1.52481 0.00025 0.00003 0.00006 0.00009 1.52491 A49 1.43083 0.00042 0.00004 -0.00001 0.00003 1.43086 A50 1.49760 0.00018 0.00004 0.00001 0.00005 1.49765 A51 2.08837 0.00120 0.00002 0.00000 0.00001 2.08838 A52 2.08981 -0.00046 -0.00001 -0.00002 -0.00003 2.08979 A53 2.08313 -0.00017 -0.00007 0.00003 -0.00004 2.08309 A54 2.00645 -0.00027 0.00007 -0.00002 0.00006 2.00651 A55 0.88486 0.00050 0.00000 0.00001 0.00001 0.88487 A56 0.99475 0.00052 -0.00001 0.00002 0.00001 0.99476 A57 1.89306 0.00014 -0.00008 -0.00005 -0.00014 1.89293 A58 1.72405 0.00030 0.00000 0.00000 0.00000 1.72405 A59 0.74623 0.00040 0.00000 0.00001 0.00001 0.74624 A60 0.74504 0.00021 0.00001 0.00000 0.00001 0.74505 A61 2.12104 0.00021 -0.00009 -0.00008 -0.00017 2.12087 A62 0.98510 0.00044 -0.00002 0.00001 0.00000 0.98510 A63 0.92081 0.00036 -0.00004 0.00002 -0.00001 0.92079 A64 1.51511 -0.00012 -0.00009 -0.00005 -0.00015 1.51496 A65 1.90998 0.00035 0.00000 0.00001 0.00001 1.91000 A66 1.69133 -0.00054 0.00002 0.00002 0.00004 1.69137 A67 1.89957 0.00009 -0.00010 -0.00008 -0.00018 1.89939 A68 1.88505 -0.00055 0.00000 0.00002 0.00003 1.88507 A69 1.52067 0.00001 -0.00011 -0.00008 -0.00019 1.52048 A70 2.05613 0.00008 -0.00001 -0.00001 -0.00002 2.05611 A71 2.13573 -0.00026 -0.00001 0.00001 0.00000 2.13573 A72 2.06539 0.00004 0.00000 -0.00001 -0.00001 2.06538 A73 0.80275 0.00023 0.00000 0.00001 0.00001 0.80275 A74 0.79085 0.00019 0.00000 0.00001 0.00001 0.79086 A75 2.20835 0.00034 -0.00003 -0.00006 -0.00009 2.20826 A76 0.70900 0.00013 0.00001 0.00000 0.00001 0.70901 A77 2.02253 0.00028 0.00005 0.00000 0.00005 2.02258 A78 1.47033 0.00010 -0.00001 -0.00007 -0.00008 1.47026 A79 2.12754 0.00000 -0.00002 0.00000 -0.00002 2.12752 A80 1.37118 0.00014 0.00007 -0.00001 0.00006 1.37124 A81 1.49870 0.00014 -0.00004 -0.00006 -0.00010 1.49860 A82 2.10319 0.00003 -0.00006 0.00004 -0.00002 2.10317 A83 2.10682 -0.00011 0.00000 0.00000 0.00000 2.10682 A84 2.01676 -0.00002 0.00007 -0.00002 0.00005 2.01680 D1 -0.26315 -0.00122 -0.00015 -0.00008 -0.00022 -0.26337 D2 3.12592 -0.00061 -0.00014 -0.00013 -0.00026 3.12566 D3 -2.27981 -0.00102 -0.00009 -0.00009 -0.00017 -2.27999 D4 -1.94568 -0.00095 -0.00007 -0.00008 -0.00015 -1.94582 D5 -2.90777 0.00087 -0.00013 0.00002 -0.00011 -2.90789 D6 0.48129 0.00148 -0.00012 -0.00003 -0.00015 0.48114 D7 1.35874 0.00107 -0.00007 0.00001 -0.00006 1.35868 D8 1.69288 0.00114 -0.00005 0.00002 -0.00004 1.69285 D9 1.62507 -0.00031 -0.00005 0.00006 0.00001 1.62508 D10 -1.26905 0.00029 -0.00004 0.00002 -0.00003 -1.26908 D11 -0.39160 -0.00012 0.00000 0.00006 0.00006 -0.39154 D12 -0.05746 -0.00004 0.00002 0.00006 0.00009 -0.05738 D13 2.55172 -0.00016 0.00004 -0.00003 0.00001 2.55173 D14 3.00275 -0.00023 0.00005 -0.00004 0.00001 3.00276 D15 -1.99330 -0.00004 -0.00003 -0.00009 -0.00012 -1.99342 D16 2.12718 -0.00030 0.00000 -0.00005 -0.00005 2.12713 D17 3.09297 0.00020 0.00001 0.00003 0.00004 3.09301 D18 -2.73919 0.00013 0.00003 0.00002 0.00005 -2.73914 D19 -1.45205 0.00031 -0.00005 -0.00003 -0.00009 -1.45214 D20 2.66843 0.00006 -0.00002 0.00001 -0.00002 2.66841 D21 2.08577 -0.00013 -0.00001 0.00004 0.00003 2.08580 D22 2.53680 -0.00020 0.00000 0.00003 0.00004 2.53684 D23 -2.45925 -0.00001 -0.00008 -0.00002 -0.00010 -2.45935 D24 1.66123 -0.00027 -0.00005 0.00002 -0.00003 1.66120 D25 -0.41605 -0.00085 0.00009 0.00001 0.00011 -0.41594 D26 3.09563 -0.00053 0.00005 -0.00001 0.00003 3.09566 D27 1.25043 -0.00064 0.00008 0.00003 0.00011 1.25054 D28 2.97428 -0.00024 0.00010 -0.00004 0.00006 2.97434 D29 0.20277 0.00008 0.00006 -0.00007 -0.00001 0.20276 D30 -1.64243 -0.00003 0.00009 -0.00002 0.00007 -1.64236 D31 -1.27468 0.00014 0.00006 0.00000 0.00006 -1.27462 D32 2.23700 0.00046 0.00002 -0.00003 -0.00001 2.23699 D33 0.39180 0.00036 0.00006 0.00001 0.00007 0.39186 D34 -1.61501 -0.00015 0.00005 0.00000 0.00006 -1.61496 D35 1.89666 0.00018 0.00001 -0.00002 -0.00001 1.89665 D36 0.05146 0.00007 0.00005 0.00002 0.00006 0.05152 D37 -1.45211 0.00032 -0.00007 0.00000 -0.00007 -1.45218 D38 -2.45935 -0.00003 -0.00008 0.00002 -0.00006 -2.45941 D39 -1.99336 -0.00005 -0.00005 -0.00006 -0.00011 -1.99348 D40 2.66856 0.00006 -0.00007 0.00001 -0.00006 2.66850 D41 1.66132 -0.00029 -0.00008 0.00002 -0.00005 1.66126 D42 2.12730 -0.00031 -0.00005 -0.00005 -0.00010 2.12720 D43 3.09307 0.00020 -0.00002 0.00002 0.00000 3.09308 D44 2.08583 -0.00016 -0.00003 0.00004 0.00001 2.08584 D45 2.55182 -0.00017 0.00000 -0.00004 -0.00004 2.55178 D46 -2.73910 0.00013 0.00000 0.00002 0.00002 -2.73908 D47 2.53684 -0.00022 -0.00001 0.00003 0.00002 2.53687 D48 3.00283 -0.00023 0.00002 -0.00004 -0.00003 3.00280 D49 -2.42166 0.00004 -0.00005 0.00000 -0.00005 -2.42171 D50 2.43343 -0.00002 0.00003 -0.00004 -0.00001 2.43342 D51 -3.12968 -0.00003 -0.00003 -0.00005 -0.00008 -3.12976 D52 -1.71368 0.00014 -0.00006 0.00005 0.00000 -1.71369 D53 3.14141 0.00008 0.00002 0.00002 0.00004 3.14145 D54 -2.42170 0.00007 -0.00004 0.00000 -0.00003 -2.42174 D55 3.14147 0.00005 0.00002 0.00002 0.00004 3.14151 D56 1.71337 -0.00001 0.00010 -0.00001 0.00008 1.71346 D57 2.43345 -0.00002 0.00004 -0.00003 0.00001 2.43346 D58 0.93925 -0.00076 -0.00005 0.00006 0.00001 0.93926 D59 -1.67051 -0.00022 0.00006 -0.00004 0.00002 -1.67049 D60 -2.68403 -0.00019 0.00005 -0.00003 0.00002 -2.68401 D61 -2.14615 -0.00020 0.00000 -0.00002 -0.00002 -2.14616 D62 2.47419 -0.00006 0.00006 -0.00005 0.00002 2.47421 D63 1.46067 -0.00003 0.00005 -0.00004 0.00001 1.46069 D64 1.99856 -0.00005 0.00000 -0.00003 -0.00002 1.99853 D65 -2.08454 0.00014 0.00006 -0.00001 0.00005 -2.08449 D66 -3.09806 0.00017 0.00005 0.00000 0.00005 -3.09801 D67 -2.56017 0.00016 0.00000 0.00001 0.00001 -2.56016 D68 -2.53979 -0.00003 0.00004 0.00000 0.00005 -2.53974 D69 2.72988 0.00000 0.00003 0.00001 0.00004 2.72992 D70 -3.01542 -0.00002 -0.00002 0.00002 0.00001 -3.01542 D71 2.02127 0.00028 0.00005 -0.00004 0.00001 2.02128 D72 -2.56025 0.00016 -0.00001 0.00003 0.00002 -2.56022 D73 -3.01547 -0.00003 -0.00003 0.00004 0.00001 -3.01546 D74 -2.14620 -0.00019 -0.00002 0.00001 0.00000 -2.14621 D75 1.99833 -0.00005 0.00002 0.00004 0.00006 1.99839 D76 -2.08460 0.00016 0.00006 0.00001 0.00006 -2.08453 D77 -2.53982 -0.00003 0.00004 0.00001 0.00005 -2.53977 D78 -1.67055 -0.00019 0.00005 -0.00001 0.00004 -1.67052 D79 2.47398 -0.00006 0.00009 0.00001 0.00010 2.47408 D80 -3.09806 0.00018 0.00003 0.00001 0.00004 -3.09801 D81 2.72990 -0.00001 0.00001 0.00002 0.00003 2.72993 D82 -2.68401 -0.00017 0.00002 -0.00001 0.00001 -2.68400 D83 1.46052 -0.00003 0.00006 0.00002 0.00008 1.46060 D84 2.00930 0.00003 0.00009 -0.00004 0.00005 2.00935 D85 0.98013 -0.00015 -0.00006 0.00000 -0.00006 0.98007 D86 -0.39158 -0.00014 0.00001 0.00004 0.00004 -0.39154 D87 -0.05742 -0.00008 0.00002 0.00003 0.00006 -0.05736 D88 1.62547 -0.00035 -0.00011 -0.00005 -0.00016 1.62531 D89 -1.26916 0.00027 -0.00003 0.00002 -0.00001 -1.26918 D90 -2.28021 -0.00101 -0.00001 -0.00001 -0.00001 -2.28022 D91 -1.94605 -0.00095 0.00001 -0.00001 0.00000 -1.94605 D92 -0.26316 -0.00122 -0.00012 -0.00009 -0.00021 -0.26338 D93 3.12539 -0.00060 -0.00005 -0.00002 -0.00007 3.12533 D94 1.35864 0.00107 -0.00002 0.00002 0.00000 1.35864 D95 1.69280 0.00113 0.00000 0.00002 0.00002 1.69282 D96 -2.90750 0.00087 -0.00013 -0.00006 -0.00020 -2.90770 D97 0.48106 0.00148 -0.00005 0.00001 -0.00005 0.48101 D98 0.39181 0.00036 0.00005 0.00002 0.00007 0.39188 D99 -1.27474 0.00015 0.00001 0.00001 0.00002 -1.27472 D100 2.23709 0.00047 -0.00003 -0.00006 -0.00008 2.23701 D101 0.05148 0.00005 0.00004 0.00003 0.00007 0.05155 D102 -1.61507 -0.00016 0.00000 0.00001 0.00001 -1.61506 D103 1.89676 0.00016 -0.00004 -0.00005 -0.00009 1.89667 D104 1.25053 -0.00064 0.00007 0.00002 0.00010 1.25062 D105 -0.41602 -0.00085 0.00003 0.00001 0.00004 -0.41598 D106 3.09581 -0.00053 -0.00001 -0.00005 -0.00006 3.09575 D107 -1.64285 -0.00003 0.00015 0.00009 0.00024 -1.64261 D108 2.97378 -0.00024 0.00011 0.00008 0.00019 2.97397 D109 0.20243 0.00008 0.00007 0.00001 0.00009 0.20251 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.272526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0012 ! ! R2 R(1,3) 1.0741 -DE/DX = 0.0012 ! ! R3 R(1,4) 1.0732 -DE/DX = 0.0009 ! ! R4 R(1,9) 2.2207 -DE/DX = -0.0049 ! ! R5 R(1,10) 2.8112 -DE/DX = -0.0023 ! ! R6 R(1,11) 2.6251 -DE/DX = -0.003 ! ! R7 R(1,12) 2.5504 -DE/DX = -0.0026 ! ! R8 R(2,5) 1.076 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3668 -DE/DX = 0.0004 ! ! R10 R(2,9) 2.8113 -DE/DX = -0.0023 ! ! R11 R(2,10) 2.9696 -DE/DX = -0.0008 ! ! R12 R(2,12) 2.8845 -DE/DX = -0.0008 ! ! R13 R(2,14) 2.8376 -DE/DX = -0.0007 ! ! R14 R(2,15) 2.8548 -DE/DX = -0.0005 ! ! R15 R(3,9) 2.6248 -DE/DX = -0.003 ! ! R16 R(4,9) 2.5504 -DE/DX = -0.0026 ! ! R17 R(4,10) 2.8845 -DE/DX = -0.0008 ! ! R18 R(6,7) 1.072 -DE/DX = 0.0002 ! ! R19 R(6,8) 1.0736 -DE/DX = 0.0002 ! ! R20 R(6,10) 2.8374 -DE/DX = -0.0007 ! ! R21 R(6,14) 2.2943 -DE/DX = -0.0009 ! ! R22 R(6,15) 2.5541 -DE/DX = -0.0004 ! ! R23 R(6,16) 2.6666 -DE/DX = -0.0005 ! ! R24 R(7,10) 2.8545 -DE/DX = -0.0004 ! ! R25 R(7,14) 2.554 -DE/DX = -0.0004 ! ! R26 R(8,14) 2.6664 -DE/DX = -0.0005 ! ! R27 R(9,10) 1.3935 -DE/DX = 0.0012 ! ! R28 R(9,11) 1.0741 -DE/DX = 0.0012 ! ! R29 R(9,12) 1.0733 -DE/DX = 0.0009 ! ! R30 R(10,13) 1.076 -DE/DX = 0.0 ! ! R31 R(10,14) 1.3668 -DE/DX = 0.0004 ! ! R32 R(14,15) 1.072 -DE/DX = 0.0002 ! ! R33 R(14,16) 1.0737 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 119.7387 -DE/DX = -0.0004 ! ! A2 A(2,1,4) 119.3576 -DE/DX = -0.0003 ! ! A3 A(2,1,11) 123.3408 -DE/DX = 0.0011 ! ! A4 A(3,1,4) 114.9641 -DE/DX = -0.0002 ! ! A5 A(3,1,10) 128.9434 -DE/DX = 0.0009 ! ! A6 A(3,1,11) 87.3503 -DE/DX = 0.0003 ! ! A7 A(3,1,12) 85.7887 -DE/DX = 0.0002 ! ! A8 A(4,1,11) 81.9856 -DE/DX = 0.0005 ! ! A9 A(4,1,12) 119.6583 -DE/DX = 0.0012 ! ! A10 A(10,1,11) 46.2097 -DE/DX = 0.0008 ! ! A11 A(10,1,12) 46.6271 -DE/DX = 0.0007 ! ! A12 A(11,1,12) 40.9248 -DE/DX = 0.0008 ! ! A13 A(1,2,5) 117.8048 -DE/DX = 0.0001 ! ! A14 A(1,2,6) 122.365 -DE/DX = -0.0002 ! ! A15 A(1,2,14) 96.9043 -DE/DX = -0.0005 ! ! A16 A(1,2,15) 108.0019 -DE/DX = -0.0005 ! ! A17 A(5,2,6) 118.3379 -DE/DX = 0.0001 ! ! A18 A(5,2,9) 108.4483 -DE/DX = 0.0001 ! ! A19 A(5,2,10) 121.5085 -DE/DX = 0.0002 ! ! A20 A(5,2,12) 86.7927 -DE/DX = -0.0001 ! ! A21 A(5,2,14) 108.821 -DE/DX = 0.0001 ! ! A22 A(5,2,15) 87.1133 -DE/DX = 0.0 ! ! A23 A(6,2,9) 98.7733 -DE/DX = 0.0003 ! ! A24 A(6,2,12) 109.4257 -DE/DX = 0.0004 ! ! A25 A(9,2,14) 50.6975 -DE/DX = 0.0005 ! ! A26 A(9,2,15) 56.9922 -DE/DX = 0.0005 ! ! A27 A(10,2,12) 42.7557 -DE/DX = 0.0004 ! ! A28 A(10,2,15) 42.6856 -DE/DX = 0.0002 ! ! A29 A(12,2,14) 56.4401 -DE/DX = 0.0005 ! ! A30 A(12,2,15) 52.755 -DE/DX = 0.0004 ! ! A31 A(2,6,7) 120.5042 -DE/DX = 0.0001 ! ! A32 A(2,6,8) 120.7142 -DE/DX = -0.0001 ! ! A33 A(2,6,16) 121.9054 -DE/DX = 0.0 ! ! A34 A(7,6,8) 115.5516 -DE/DX = 0.0 ! ! A35 A(7,6,15) 115.8738 -DE/DX = 0.0003 ! ! A36 A(7,6,16) 78.5564 -DE/DX = 0.0001 ! ! A37 A(8,6,10) 126.5215 -DE/DX = 0.0003 ! ! A38 A(8,6,15) 84.2363 -DE/DX = 0.0001 ! ! A39 A(8,6,16) 85.861 -DE/DX = 0.0001 ! ! A40 A(10,6,15) 45.9949 -DE/DX = 0.0002 ! ! A41 A(10,6,16) 45.3126 -DE/DX = 0.0002 ! ! A42 A(15,6,16) 40.6207 -DE/DX = 0.0001 ! ! A43 A(2,9,3) 46.212 -DE/DX = 0.0008 ! ! A44 A(2,9,4) 46.6275 -DE/DX = 0.0007 ! ! A45 A(2,9,11) 128.9619 -DE/DX = 0.0009 ! ! A46 A(3,9,4) 40.9274 -DE/DX = 0.0008 ! ! A47 A(3,9,10) 123.3441 -DE/DX = 0.0011 ! ! A48 A(3,9,11) 87.3654 -DE/DX = 0.0003 ! ! A49 A(3,9,12) 81.9806 -DE/DX = 0.0004 ! ! A50 A(4,9,11) 85.8064 -DE/DX = 0.0002 ! ! A51 A(4,9,12) 119.6547 -DE/DX = 0.0012 ! ! A52 A(10,9,11) 119.7375 -DE/DX = -0.0005 ! ! A53 A(10,9,12) 119.3545 -DE/DX = -0.0002 ! ! A54 A(11,9,12) 114.9613 -DE/DX = -0.0003 ! ! A55 A(1,10,6) 50.6989 -DE/DX = 0.0005 ! ! A56 A(1,10,7) 56.9949 -DE/DX = 0.0005 ! ! A57 A(1,10,13) 108.4646 -DE/DX = 0.0001 ! ! A58 A(1,10,14) 98.7807 -DE/DX = 0.0003 ! ! A59 A(2,10,4) 42.7561 -DE/DX = 0.0004 ! ! A60 A(2,10,7) 42.6878 -DE/DX = 0.0002 ! ! A61 A(2,10,13) 121.5266 -DE/DX = 0.0002 ! ! A62 A(4,10,6) 56.4423 -DE/DX = 0.0004 ! ! A63 A(4,10,7) 52.7583 -DE/DX = 0.0004 ! ! A64 A(4,10,13) 86.8095 -DE/DX = -0.0001 ! ! A65 A(4,10,14) 109.4341 -DE/DX = 0.0003 ! ! A66 A(6,10,9) 96.906 -DE/DX = -0.0005 ! ! A67 A(6,10,13) 108.8374 -DE/DX = 0.0001 ! ! A68 A(7,10,9) 108.0052 -DE/DX = -0.0005 ! ! A69 A(7,10,13) 87.128 -DE/DX = 0.0 ! ! A70 A(9,10,13) 117.8076 -DE/DX = 0.0001 ! ! A71 A(9,10,14) 122.3683 -DE/DX = -0.0003 ! ! A72 A(13,10,14) 118.338 -DE/DX = 0.0 ! ! A73 A(2,14,7) 45.9941 -DE/DX = 0.0002 ! ! A74 A(2,14,8) 45.3126 -DE/DX = 0.0002 ! ! A75 A(2,14,16) 126.529 -DE/DX = 0.0003 ! ! A76 A(7,14,8) 40.6228 -DE/DX = 0.0001 ! ! A77 A(7,14,15) 115.8822 -DE/DX = 0.0003 ! ! A78 A(7,14,16) 84.244 -DE/DX = 0.0001 ! ! A79 A(8,14,10) 121.899 -DE/DX = 0.0 ! ! A80 A(8,14,15) 78.5629 -DE/DX = 0.0001 ! ! A81 A(8,14,16) 85.8691 -DE/DX = 0.0001 ! ! A82 A(10,14,15) 120.5037 -DE/DX = 0.0 ! ! A83 A(10,14,16) 120.7119 -DE/DX = -0.0001 ! ! A84 A(15,14,16) 115.5516 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -15.0773 -DE/DX = -0.0012 ! ! D2 D(3,1,2,6) 179.102 -DE/DX = -0.0006 ! ! D3 D(3,1,2,14) -130.6237 -DE/DX = -0.001 ! ! D4 D(3,1,2,15) -111.479 -DE/DX = -0.0009 ! ! D5 D(4,1,2,5) -166.6032 -DE/DX = 0.0009 ! ! D6 D(4,1,2,6) 27.576 -DE/DX = 0.0015 ! ! D7 D(4,1,2,14) 77.8503 -DE/DX = 0.0011 ! ! D8 D(4,1,2,15) 96.995 -DE/DX = 0.0011 ! ! D9 D(11,1,2,5) 93.1095 -DE/DX = -0.0003 ! ! D10 D(11,1,2,6) -72.7113 -DE/DX = 0.0003 ! ! D11 D(11,1,2,14) -22.4369 -DE/DX = -0.0001 ! ! D12 D(11,1,2,15) -3.2922 -DE/DX = 0.0 ! ! D13 D(3,1,10,6) 146.2027 -DE/DX = -0.0002 ! ! D14 D(3,1,10,7) 172.0449 -DE/DX = -0.0002 ! ! D15 D(3,1,10,13) -114.2077 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 121.8784 -DE/DX = -0.0003 ! ! D17 D(11,1,10,6) 177.214 -DE/DX = 0.0002 ! ! D18 D(11,1,10,7) -156.9438 -DE/DX = 0.0001 ! ! D19 D(11,1,10,13) -83.1964 -DE/DX = 0.0003 ! ! D20 D(11,1,10,14) 152.8897 -DE/DX = 0.0001 ! ! D21 D(12,1,10,6) 119.5059 -DE/DX = -0.0001 ! ! D22 D(12,1,10,7) 145.3481 -DE/DX = -0.0002 ! ! D23 D(12,1,10,13) -140.9046 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 95.1816 -DE/DX = -0.0003 ! ! D25 D(1,2,6,7) -23.8376 -DE/DX = -0.0009 ! ! D26 D(1,2,6,8) 177.3665 -DE/DX = -0.0005 ! ! D27 D(1,2,6,16) 71.6443 -DE/DX = -0.0006 ! ! D28 D(5,2,6,7) 170.4136 -DE/DX = -0.0002 ! ! D29 D(5,2,6,8) 11.6178 -DE/DX = 0.0001 ! ! D30 D(5,2,6,16) -94.1045 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) -73.0337 -DE/DX = 0.0001 ! ! D32 D(9,2,6,8) 128.1705 -DE/DX = 0.0005 ! ! D33 D(9,2,6,16) 22.4483 -DE/DX = 0.0004 ! ! D34 D(12,2,6,7) -92.5335 -DE/DX = -0.0001 ! ! D35 D(12,2,6,8) 108.6706 -DE/DX = 0.0002 ! ! D36 D(12,2,6,16) 2.9484 -DE/DX = 0.0001 ! ! D37 D(5,2,9,3) -83.1997 -DE/DX = 0.0003 ! ! D38 D(5,2,9,4) -140.9103 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -114.2112 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 152.8971 -DE/DX = 0.0001 ! ! D41 D(6,2,9,4) 95.1864 -DE/DX = -0.0003 ! ! D42 D(6,2,9,11) 121.8855 -DE/DX = -0.0003 ! ! D43 D(14,2,9,3) 177.22 -DE/DX = 0.0002 ! ! D44 D(14,2,9,4) 119.5093 -DE/DX = -0.0002 ! ! D45 D(14,2,9,11) 146.2084 -DE/DX = -0.0002 ! ! D46 D(15,2,9,3) -156.9389 -DE/DX = 0.0001 ! ! D47 D(15,2,9,4) 145.3505 -DE/DX = -0.0002 ! ! D48 D(15,2,9,11) 172.0496 -DE/DX = -0.0002 ! ! D49 D(5,2,10,4) -138.7511 -DE/DX = 0.0 ! ! D50 D(5,2,10,7) 139.4252 -DE/DX = 0.0 ! ! D51 D(5,2,10,13) -179.3176 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -98.1869 -DE/DX = 0.0001 ! ! D53 D(12,2,10,7) 179.9894 -DE/DX = 0.0001 ! ! D54 D(12,2,10,13) -138.7535 -DE/DX = 0.0001 ! ! D55 D(15,2,10,4) 179.9928 -DE/DX = 0.0001 ! ! D56 D(15,2,10,7) 98.169 -DE/DX = 0.0 ! ! D57 D(15,2,10,13) 139.4262 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 53.8151 -DE/DX = -0.0008 ! ! D59 D(1,2,14,7) -95.7131 -DE/DX = -0.0002 ! ! D60 D(1,2,14,8) -153.7835 -DE/DX = -0.0002 ! ! D61 D(1,2,14,16) -122.9651 -DE/DX = -0.0002 ! ! D62 D(5,2,14,7) 141.7608 -DE/DX = -0.0001 ! ! D63 D(5,2,14,8) 83.6904 -DE/DX = 0.0 ! ! D64 D(5,2,14,16) 114.5089 -DE/DX = 0.0 ! ! D65 D(9,2,14,7) -119.4352 -DE/DX = 0.0001 ! ! D66 D(9,2,14,8) -177.5056 -DE/DX = 0.0002 ! ! D67 D(9,2,14,16) -146.6871 -DE/DX = 0.0002 ! ! D68 D(12,2,14,7) -145.5191 -DE/DX = 0.0 ! ! D69 D(12,2,14,8) 156.4105 -DE/DX = 0.0 ! ! D70 D(12,2,14,16) -172.771 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 115.8102 -DE/DX = 0.0003 ! ! D72 D(8,6,10,1) -146.6913 -DE/DX = 0.0002 ! ! D73 D(8,6,10,4) -172.7737 -DE/DX = 0.0 ! ! D74 D(8,6,10,9) -122.9683 -DE/DX = -0.0002 ! ! D75 D(8,6,10,13) 114.4958 -DE/DX = -0.0001 ! ! D76 D(15,6,10,1) -119.4387 -DE/DX = 0.0002 ! ! D77 D(15,6,10,4) -145.5211 -DE/DX = 0.0 ! ! D78 D(15,6,10,9) -95.7157 -DE/DX = -0.0002 ! ! D79 D(15,6,10,13) 141.7484 -DE/DX = -0.0001 ! ! D80 D(16,6,10,1) -177.5056 -DE/DX = 0.0002 ! ! D81 D(16,6,10,4) 156.412 -DE/DX = 0.0 ! ! D82 D(16,6,10,9) -153.7826 -DE/DX = -0.0002 ! ! D83 D(16,6,10,13) 83.6816 -DE/DX = 0.0 ! ! D84 D(14,6,15,2) 115.1244 -DE/DX = 0.0 ! ! D85 D(6,7,10,14) 56.1574 -DE/DX = -0.0002 ! ! D86 D(3,9,10,6) -22.4359 -DE/DX = -0.0001 ! ! D87 D(3,9,10,7) -3.2901 -DE/DX = -0.0001 ! ! D88 D(3,9,10,13) 93.1323 -DE/DX = -0.0003 ! ! D89 D(3,9,10,14) -72.7178 -DE/DX = 0.0003 ! ! D90 D(11,9,10,6) -130.6463 -DE/DX = -0.001 ! ! D91 D(11,9,10,7) -111.5005 -DE/DX = -0.0009 ! ! D92 D(11,9,10,13) -15.0781 -DE/DX = -0.0012 ! ! D93 D(11,9,10,14) 179.0718 -DE/DX = -0.0006 ! ! D94 D(12,9,10,6) 77.8444 -DE/DX = 0.0011 ! ! D95 D(12,9,10,7) 96.9903 -DE/DX = 0.0011 ! ! D96 D(12,9,10,13) -166.5874 -DE/DX = 0.0009 ! ! D97 D(12,9,10,14) 27.5626 -DE/DX = 0.0015 ! ! D98 D(1,10,14,8) 22.449 -DE/DX = 0.0004 ! ! D99 D(1,10,14,15) -73.0371 -DE/DX = 0.0001 ! ! D100 D(1,10,14,16) 128.1759 -DE/DX = 0.0005 ! ! D101 D(4,10,14,8) 2.9495 -DE/DX = 0.0001 ! ! D102 D(4,10,14,15) -92.5365 -DE/DX = -0.0002 ! ! D103 D(4,10,14,16) 108.6764 -DE/DX = 0.0002 ! ! D104 D(9,10,14,8) 71.6499 -DE/DX = -0.0006 ! ! D105 D(9,10,14,15) -23.8362 -DE/DX = -0.0009 ! ! D106 D(9,10,14,16) 177.3767 -DE/DX = -0.0005 ! ! D107 D(13,10,14,8) -94.1286 -DE/DX = 0.0 ! ! D108 D(13,10,14,15) 170.3853 -DE/DX = -0.0002 ! ! D109 D(13,10,14,16) 11.5982 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941651 -0.107813 -0.282326 2 6 0 -0.332301 0.378825 0.004138 3 1 0 1.798887 0.330205 0.194071 4 1 0 1.132833 -0.549259 -1.241713 5 1 0 -0.446678 1.006680 0.870462 6 6 0 -1.457876 -0.126244 -0.584254 7 1 0 -1.399623 -0.625743 -1.531017 8 1 0 -2.429961 0.240023 -0.312943 9 6 0 0.853177 -2.039959 0.808680 10 6 0 -0.291545 -2.582102 0.227746 11 1 0 1.818519 -2.436390 0.554428 12 1 0 0.788469 -1.595556 1.783455 13 1 0 -0.166345 -3.209979 -0.637055 14 6 0 -1.547060 -2.131859 0.526325 15 1 0 -1.740220 -1.635574 1.456730 16 1 0 -2.408091 -2.540376 0.031886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393496 0.000000 3 H 1.074089 2.140187 0.000000 4 H 1.073242 2.135440 1.810680 0.000000 5 H 2.120961 1.076012 2.440837 3.062203 0.000000 6 C 2.418518 1.366828 3.379444 2.706098 2.102911 7 H 2.703524 2.122506 3.757690 2.550075 3.056143 8 H 3.389645 2.126025 4.260088 3.765512 2.433437 9 C 2.220655 2.811256 2.624841 2.550393 3.312922 10 C 2.811237 2.969638 3.585049 2.884548 3.649179 11 H 2.625133 3.585286 2.790034 2.693984 4.133488 12 H 2.550351 2.884488 2.693630 3.219466 3.021717 13 H 3.313144 3.649409 4.133499 3.022070 4.486804 14 C 3.308226 2.837579 4.167435 3.579443 3.343605 15 H 3.542711 2.854832 4.240740 4.088534 2.999744 16 H 4.151730 3.582095 5.095606 4.257316 4.139076 6 7 8 9 10 6 C 0.000000 7 H 1.072032 0.000000 8 H 1.073644 1.815173 0.000000 9 C 3.308101 3.542498 4.151548 0.000000 10 C 2.837413 2.854545 3.581838 1.393481 0.000000 11 H 4.167509 4.240750 5.095596 1.074098 2.140168 12 H 3.579243 4.088277 4.257055 1.073251 2.135400 13 H 3.343690 2.999737 4.139025 2.120971 1.076004 14 C 2.294304 2.553974 2.666405 2.418533 1.366816 15 H 2.554097 3.172129 2.669335 2.703554 2.122494 16 H 2.666564 2.669362 2.801786 3.389645 2.125999 11 12 13 14 15 11 H 0.000000 12 H 1.810666 0.000000 13 H 2.440851 3.062172 0.000000 14 C 3.379445 2.706047 2.102896 0.000000 15 H 3.757669 2.550023 3.056104 1.072037 0.000000 16 H 4.260058 3.765458 2.433368 1.073653 1.815186 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 1.081328 1.212016 0.253066 2 6 0 1.451665 -0.006629 -0.312256 3 1 0 1.377988 2.130241 -0.218658 4 1 0 0.930497 1.275800 1.313740 5 1 0 1.808514 -0.001218 -1.327357 6 6 0 1.118897 -1.206210 0.252092 7 1 0 0.907160 -1.274135 1.300808 8 1 0 1.381771 -2.129835 -0.228039 9 6 0 -1.080883 1.212330 -0.253050 10 6 0 -1.451559 -0.006191 0.312279 11 1 0 -1.377585 2.130641 0.218498 12 1 0 -0.929977 1.275986 -1.313730 13 1 0 -1.808724 -0.000677 1.327261 14 6 0 -1.119325 -1.205898 -0.252088 15 1 0 -0.907738 -1.273907 -1.300834 16 1 0 -1.382643 -2.129403 0.228052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509549 3.5490163 2.2827807 ********************************************************************** 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 -- -11.17313 -11.17240 -11.16730 -11.16651 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.08662 -1.04140 -0.93633 -0.88146 Alpha occ. eigenvalues -- -0.75659 -0.74715 -0.65269 -0.63839 -0.60241 Alpha occ. eigenvalues -- -0.58059 -0.52982 -0.51523 -0.50272 -0.49446 Alpha occ. eigenvalues -- -0.47790 -0.30948 -0.29174 Alpha virt. eigenvalues -- 0.14575 0.17584 0.28226 0.28795 0.31431 Alpha virt. eigenvalues -- 0.31448 0.32672 0.32947 0.37632 0.38232 Alpha virt. eigenvalues -- 0.38710 0.38802 0.41662 0.53960 0.54076 Alpha virt. eigenvalues -- 0.58478 0.58947 0.87136 0.87754 0.88798 Alpha virt. eigenvalues -- 0.93151 0.98476 1.00328 1.05370 1.06963 Alpha virt. eigenvalues -- 1.07026 1.07965 1.11171 1.13553 1.17421 Alpha virt. eigenvalues -- 1.23543 1.30071 1.30552 1.31717 1.34100 Alpha virt. eigenvalues -- 1.34851 1.38034 1.40272 1.40742 1.43298 Alpha virt. eigenvalues -- 1.46164 1.51668 1.60549 1.63722 1.66456 Alpha virt. eigenvalues -- 1.75509 1.84317 1.96226 2.21349 2.25277 Alpha virt. eigenvalues -- 2.62340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288525 0.418724 0.389001 0.395377 -0.039955 -0.103931 2 C 0.418724 5.265978 -0.045863 -0.051743 0.405320 0.463010 3 H 0.389001 -0.045863 0.472753 -0.023697 -0.002064 0.003022 4 H 0.395377 -0.051743 -0.023697 0.471235 0.002150 0.000750 5 H -0.039955 0.405320 -0.002064 0.002150 0.462813 -0.041025 6 C -0.103931 0.463010 0.003022 0.000750 -0.041025 5.287070 7 H 0.000401 -0.052303 -0.000008 0.001799 0.002191 0.398665 8 H 0.002922 -0.047154 -0.000056 -0.000011 -0.002088 0.391230 9 C 0.126308 -0.033581 -0.007080 -0.010658 0.000207 -0.015762 10 C -0.033574 -0.033963 0.000447 -0.002820 0.000024 -0.029162 11 H -0.007073 0.000447 0.000022 -0.000148 -0.000006 0.000113 12 H -0.010663 -0.002821 -0.000148 0.000437 0.000221 0.000286 13 H 0.000206 0.000024 -0.000006 0.000221 0.000003 0.000038 14 C -0.015759 -0.029154 0.000113 0.000286 0.000038 0.066770 15 H 0.000260 -0.003257 -0.000004 0.000003 0.000238 -0.008701 16 H 0.000091 0.000366 0.000000 -0.000004 -0.000005 -0.004078 7 8 9 10 11 12 1 C 0.000401 0.002922 0.126308 -0.033574 -0.007073 -0.010663 2 C -0.052303 -0.047154 -0.033581 -0.033963 0.000447 -0.002821 3 H -0.000008 -0.000056 -0.007080 0.000447 0.000022 -0.000148 4 H 0.001799 -0.000011 -0.010658 -0.002820 -0.000148 0.000437 5 H 0.002191 -0.002088 0.000207 0.000024 -0.000006 0.000221 6 C 0.398665 0.391230 -0.015762 -0.029162 0.000113 0.000286 7 H 0.466110 -0.023288 0.000261 -0.003259 -0.000004 0.000003 8 H -0.023288 0.469092 0.000091 0.000366 0.000000 -0.000004 9 C 0.000261 0.000091 5.288547 0.418713 0.389004 0.395384 10 C -0.003259 0.000366 0.418713 5.265996 -0.045866 -0.051754 11 H -0.000004 0.000000 0.389004 -0.045866 0.472770 -0.023700 12 H 0.000003 -0.000004 0.395384 -0.051754 -0.023700 0.471259 13 H 0.000238 -0.000005 -0.039948 0.405318 -0.002064 0.002150 14 C -0.008704 -0.004083 -0.103921 0.462998 0.003021 0.000750 15 H 0.000414 -0.000190 0.000400 -0.052307 -0.000008 0.001799 16 H -0.000189 -0.000036 0.002922 -0.047161 -0.000056 -0.000011 13 14 15 16 1 C 0.000206 -0.015759 0.000260 0.000091 2 C 0.000024 -0.029154 -0.003257 0.000366 3 H -0.000006 0.000113 -0.000004 0.000000 4 H 0.000221 0.000286 0.000003 -0.000004 5 H 0.000003 0.000038 0.000238 -0.000005 6 C 0.000038 0.066770 -0.008701 -0.004078 7 H 0.000238 -0.008704 0.000414 -0.000189 8 H -0.000005 -0.004083 -0.000190 -0.000036 9 C -0.039948 -0.103921 0.000400 0.002922 10 C 0.405318 0.462998 -0.052307 -0.047161 11 H -0.002064 0.003021 -0.000008 -0.000056 12 H 0.002150 0.000750 0.001799 -0.000011 13 H 0.462792 -0.041023 0.002191 -0.002088 14 C -0.041023 5.287095 0.398670 0.391232 15 H 0.002191 0.398670 0.466112 -0.023289 16 H -0.002088 0.391232 -0.023289 0.469106 Mulliken atomic charges: 1 1 C -0.410861 2 C -0.254029 3 H 0.213570 4 H 0.216821 5 H 0.211938 6 C -0.408293 7 H 0.217673 8 H 0.213213 9 C -0.410887 10 C -0.253998 11 H 0.213550 12 H 0.216811 13 H 0.211953 14 C -0.408329 15 H 0.217667 16 H 0.213201 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019530 2 C -0.042091 6 C 0.022593 9 C 0.019473 10 C -0.042045 14 C 0.022539 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.6112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0053 Z= 0.0000 Tot= 0.0053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8214 YY= -35.6400 ZZ= -36.5472 XY= 0.0014 XZ= -1.8868 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1519 YY= 3.0296 ZZ= 2.1224 XY= 0.0014 XZ= -1.8868 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= -0.5512 ZZZ= -0.0004 XYY= -0.0014 XXY= 0.6338 XXZ= 0.0013 XZZ= -0.0003 YZZ= -0.0375 YYZ= -0.0006 XYZ= 0.1456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.1511 YYYY= -308.0166 ZZZZ= -87.2509 XXXY= 0.0095 XXXZ= -13.8070 YYYX= 0.0018 YYYZ= 0.0010 ZZZX= -2.6020 ZZZY= 0.0010 XXYY= -118.1820 XXZZ= -80.6347 YYZZ= -68.7984 XXYZ= 0.0012 YYXZ= -4.1681 ZZXY= 0.0015 N-N= 2.263887449010D+02 E-N=-9.910239048908D+02 KE= 2.310848076054D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.941 6510012,-0.107813399,-0.2823260458|C,-0.332300987,0.3788248878,0.00413 78313|H,1.7988868114,0.330205418,0.1940710705|H,1.1328332102,-0.549258 7433,-1.2417131|H,-0.4466783738,1.006679774,0.8704622607|C,-1.45787592 04,-0.1262444573,-0.5842537512|H,-1.3996228549,-0.6257429621,-1.531017 2526|H,-2.4299606149,0.2400234941,-0.3129427425|C,0.8531767232,-2.0399 592194,0.808679717|C,-0.2915445981,-2.582102433,0.2277456089|H,1.81851 87743,-2.4363897096,0.5544275739|H,0.7884688171,-1.5955556498,1.783454 69|H,-0.1663445202,-3.2099793952,-0.637054954|C,-1.5470595158,-2.13185 94737,0.5263252114|H,-1.7402202332,-1.6355740454,1.4567300571|H,-2.408 090949,-2.5403755262,0.0318855653||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6131064|RMSD=8.603e-009|RMSF=4.903e-003|Dipole=0.0020583,-0.00 01654,0.0003065|Quadrupole=2.2371656,-2.6430502,0.4058846,-0.2081401,0 .1643596,2.6338268|PG=C01 [X(C6H10)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:57:20 2013.