Entering Link 1 = C:\G09W\l1.exe PID= 344. 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 25-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Chai ropt2.chk --------------------------- # opt=modredundant hf/3-21g --------------------------- 1/18=120,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Chair TS optimisation 2 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.1076 -0.30814 0.54224 H -0.77753 -0.60862 1.06761 H -0.00853 0.03057 -0.47028 C 1.35767 -0.35376 1.14493 H 1.41321 -0.70184 2.16111 C 2.54074 0.02054 0.52183 H 2.54612 0.37589 -0.49162 H 3.48244 -0.03355 1.03175 C 2.47519 -2.16325 0.18889 H 3.36409 -1.91931 -0.35891 H 2.59331 -2.48361 1.20713 C 1.21786 -2.06949 -0.39279 H 1.16064 -1.74302 -1.41603 C 0.02956 -2.3695 0.25985 H 0.02552 -2.69994 1.28171 H -0.91765 -2.28079 -0.23479 The following ModRedundant input section has been read: B 1 14 F B 6 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,12) 2.2824 estimate D2E/DX2 ! ! R5 R(1,13) 2.6462 estimate D2E/DX2 ! ! R6 R(1,14) 2.0821 Frozen ! ! R7 R(1,15) 2.5049 estimate D2E/DX2 ! ! R8 R(1,16) 2.355 estimate D2E/DX2 ! ! R9 R(2,14) 2.0987 estimate D2E/DX2 ! ! R10 R(3,12) 2.4332 estimate D2E/DX2 ! ! R11 R(3,14) 2.509 estimate D2E/DX2 ! ! R12 R(4,5) 1.0756 estimate D2E/DX2 ! ! R13 R(4,6) 1.3885 estimate D2E/DX2 ! ! R14 R(4,9) 2.3318 estimate D2E/DX2 ! ! R15 R(4,11) 2.4631 estimate D2E/DX2 ! ! R16 R(4,12) 2.3082 estimate D2E/DX2 ! ! R17 R(4,14) 2.5711 estimate D2E/DX2 ! ! R18 R(4,15) 2.7015 estimate D2E/DX2 ! ! R19 R(5,9) 2.6745 estimate D2E/DX2 ! ! R20 R(6,7) 1.074 estimate D2E/DX2 ! ! R21 R(6,8) 1.0723 estimate D2E/DX2 ! ! R22 R(6,9) 2.21 Frozen ! ! R23 R(6,10) 2.284 estimate D2E/DX2 ! ! R24 R(6,11) 2.5968 estimate D2E/DX2 ! ! R25 R(6,12) 2.6372 estimate D2E/DX2 ! ! R26 R(7,9) 2.6297 estimate D2E/DX2 ! ! R27 R(8,9) 2.5021 estimate D2E/DX2 ! ! R28 R(9,10) 1.0723 estimate D2E/DX2 ! ! R29 R(9,11) 1.074 estimate D2E/DX2 ! ! R30 R(9,12) 1.3885 estimate D2E/DX2 ! ! R31 R(12,13) 1.0756 estimate D2E/DX2 ! ! R32 R(12,14) 1.3885 estimate D2E/DX2 ! ! R33 R(14,15) 1.074 estimate D2E/DX2 ! ! R34 R(14,16) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4553 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4186 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.7067 estimate D2E/DX2 ! ! A4 A(2,1,13) 122.6236 estimate D2E/DX2 ! ! A5 A(2,1,15) 63.9421 estimate D2E/DX2 ! ! A6 A(2,1,16) 64.3781 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.1261 estimate D2E/DX2 ! ! A8 A(3,1,13) 61.0768 estimate D2E/DX2 ! ! A9 A(3,1,15) 125.1649 estimate D2E/DX2 ! ! A10 A(3,1,16) 84.6085 estimate D2E/DX2 ! ! A11 A(4,1,13) 86.8547 estimate D2E/DX2 ! ! A12 A(4,1,16) 120.5056 estimate D2E/DX2 ! ! A13 A(12,1,15) 53.13 estimate D2E/DX2 ! ! A14 A(12,1,16) 55.2634 estimate D2E/DX2 ! ! A15 A(13,1,14) 51.5163 estimate D2E/DX2 ! ! A16 A(13,1,15) 73.3658 estimate D2E/DX2 ! ! A17 A(13,1,16) 58.324 estimate D2E/DX2 ! ! A18 A(15,1,16) 44.2185 estimate D2E/DX2 ! ! A19 A(1,4,5) 117.8531 estimate D2E/DX2 ! ! A20 A(1,4,6) 124.2939 estimate D2E/DX2 ! ! A21 A(1,4,9) 106.2005 estimate D2E/DX2 ! ! A22 A(1,4,11) 119.4066 estimate D2E/DX2 ! ! A23 A(5,4,6) 117.8531 estimate D2E/DX2 ! ! A24 A(5,4,11) 70.7556 estimate D2E/DX2 ! ! A25 A(5,4,12) 113.0777 estimate D2E/DX2 ! ! A26 A(5,4,14) 95.6347 estimate D2E/DX2 ! ! A27 A(5,4,15) 72.3362 estimate D2E/DX2 ! ! A28 A(6,4,14) 119.8007 estimate D2E/DX2 ! ! A29 A(6,4,15) 132.6088 estimate D2E/DX2 ! ! A30 A(9,4,14) 59.8687 estimate D2E/DX2 ! ! A31 A(9,4,15) 65.3628 estimate D2E/DX2 ! ! A32 A(11,4,12) 53.4492 estimate D2E/DX2 ! ! A33 A(11,4,14) 65.7887 estimate D2E/DX2 ! ! A34 A(11,4,15) 59.6766 estimate D2E/DX2 ! ! A35 A(12,4,15) 50.0816 estimate D2E/DX2 ! ! A36 A(4,6,7) 121.1261 estimate D2E/DX2 ! ! A37 A(4,6,8) 121.4186 estimate D2E/DX2 ! ! A38 A(4,6,10) 104.551 estimate D2E/DX2 ! ! A39 A(7,6,8) 117.4553 estimate D2E/DX2 ! ! A40 A(7,6,10) 85.1427 estimate D2E/DX2 ! ! A41 A(7,6,11) 124.6114 estimate D2E/DX2 ! ! A42 A(7,6,12) 86.4142 estimate D2E/DX2 ! ! A43 A(8,6,10) 79.8598 estimate D2E/DX2 ! ! A44 A(8,6,11) 78.9349 estimate D2E/DX2 ! ! A45 A(8,6,12) 124.437 estimate D2E/DX2 ! ! A46 A(10,6,11) 43.5672 estimate D2E/DX2 ! ! A47 A(10,6,12) 51.2432 estimate D2E/DX2 ! ! A48 A(11,6,12) 48.5034 estimate D2E/DX2 ! ! A49 A(4,9,7) 50.9304 estimate D2E/DX2 ! ! A50 A(4,9,8) 52.7208 estimate D2E/DX2 ! ! A51 A(4,9,10) 115.4821 estimate D2E/DX2 ! ! A52 A(5,9,6) 50.264 estimate D2E/DX2 ! ! A53 A(5,9,7) 70.9701 estimate D2E/DX2 ! ! A54 A(5,9,8) 56.3826 estimate D2E/DX2 ! ! A55 A(5,9,10) 125.5624 estimate D2E/DX2 ! ! A56 A(5,9,11) 60.4967 estimate D2E/DX2 ! ! A57 A(5,9,12) 84.9784 estimate D2E/DX2 ! ! A58 A(7,9,8) 41.7953 estimate D2E/DX2 ! ! A59 A(7,9,10) 68.0233 estimate D2E/DX2 ! ! A60 A(7,9,11) 122.0334 estimate D2E/DX2 ! ! A61 A(7,9,12) 81.4202 estimate D2E/DX2 ! ! A62 A(8,9,10) 69.1903 estimate D2E/DX2 ! ! A63 A(8,9,11) 83.6988 estimate D2E/DX2 ! ! A64 A(8,9,12) 116.6259 estimate D2E/DX2 ! ! A65 A(10,9,11) 117.4553 estimate D2E/DX2 ! ! A66 A(10,9,12) 121.4186 estimate D2E/DX2 ! ! A67 A(11,9,12) 121.1261 estimate D2E/DX2 ! ! A68 A(1,12,6) 59.3585 estimate D2E/DX2 ! ! A69 A(1,12,9) 108.7219 estimate D2E/DX2 ! ! A70 A(3,12,4) 53.8566 estimate D2E/DX2 ! ! A71 A(3,12,6) 65.1563 estimate D2E/DX2 ! ! A72 A(3,12,9) 121.8723 estimate D2E/DX2 ! ! A73 A(3,12,13) 71.3926 estimate D2E/DX2 ! ! A74 A(4,12,13) 114.292 estimate D2E/DX2 ! ! A75 A(6,12,13) 96.6659 estimate D2E/DX2 ! ! A76 A(6,12,14) 115.9452 estimate D2E/DX2 ! ! A77 A(9,12,13) 117.8531 estimate D2E/DX2 ! ! A78 A(9,12,14) 124.2939 estimate D2E/DX2 ! ! A79 A(13,12,14) 117.8531 estimate D2E/DX2 ! ! A80 A(2,14,3) 45.857 estimate D2E/DX2 ! ! A81 A(2,14,4) 53.7259 estimate D2E/DX2 ! ! A82 A(2,14,12) 109.1918 estimate D2E/DX2 ! ! A83 A(2,14,15) 83.7137 estimate D2E/DX2 ! ! A84 A(2,14,16) 76.61 estimate D2E/DX2 ! ! A85 A(3,14,4) 50.0619 estimate D2E/DX2 ! ! A86 A(3,14,15) 124.8316 estimate D2E/DX2 ! ! A87 A(3,14,16) 76.8915 estimate D2E/DX2 ! ! A88 A(4,14,16) 123.3845 estimate D2E/DX2 ! ! A89 A(12,14,15) 121.1261 estimate D2E/DX2 ! ! A90 A(12,14,16) 121.4186 estimate D2E/DX2 ! ! A91 A(15,14,16) 117.4553 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0134 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.985 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 106.5619 estimate D2E/DX2 ! ! D4 D(2,1,4,11) 82.5387 estimate D2E/DX2 ! ! D5 D(3,1,4,5) -179.995 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 0.0066 estimate D2E/DX2 ! ! D7 D(3,1,4,9) -73.4465 estimate D2E/DX2 ! ! D8 D(3,1,4,11) -97.4698 estimate D2E/DX2 ! ! D9 D(13,1,4,5) -126.7941 estimate D2E/DX2 ! ! D10 D(13,1,4,6) 53.2075 estimate D2E/DX2 ! ! D11 D(13,1,4,9) -20.2456 estimate D2E/DX2 ! ! D12 D(13,1,4,11) -44.2689 estimate D2E/DX2 ! ! D13 D(16,1,4,5) -76.7932 estimate D2E/DX2 ! ! D14 D(16,1,4,6) 103.2084 estimate D2E/DX2 ! ! D15 D(16,1,4,9) 29.7553 estimate D2E/DX2 ! ! D16 D(16,1,4,11) 5.7321 estimate D2E/DX2 ! ! D17 D(2,1,12,6) -146.6484 estimate D2E/DX2 ! ! D18 D(2,1,12,9) -117.2025 estimate D2E/DX2 ! ! D19 D(15,1,12,6) -122.0258 estimate D2E/DX2 ! ! D20 D(15,1,12,9) -92.5799 estimate D2E/DX2 ! ! D21 D(16,1,12,6) -177.2682 estimate D2E/DX2 ! ! D22 D(16,1,12,9) -147.8223 estimate D2E/DX2 ! ! D23 D(1,3,12,14) 56.58 estimate D2E/DX2 ! ! D24 D(1,4,6,7) 0.008 estimate D2E/DX2 ! ! D25 D(1,4,6,8) -179.9899 estimate D2E/DX2 ! ! D26 D(1,4,6,10) -93.119 estimate D2E/DX2 ! ! D27 D(5,4,6,7) -179.9904 estimate D2E/DX2 ! ! D28 D(5,4,6,8) 0.0117 estimate D2E/DX2 ! ! D29 D(5,4,6,10) 86.8826 estimate D2E/DX2 ! ! D30 D(14,4,6,7) 64.503 estimate D2E/DX2 ! ! D31 D(14,4,6,8) -115.4949 estimate D2E/DX2 ! ! D32 D(14,4,6,10) -28.624 estimate D2E/DX2 ! ! D33 D(15,4,6,7) 88.8771 estimate D2E/DX2 ! ! D34 D(15,4,6,8) -91.1208 estimate D2E/DX2 ! ! D35 D(15,4,6,10) -4.2499 estimate D2E/DX2 ! ! D36 D(1,4,9,7) 94.3139 estimate D2E/DX2 ! ! D37 D(1,4,9,8) 148.2371 estimate D2E/DX2 ! ! D38 D(1,4,9,10) 117.2622 estimate D2E/DX2 ! ! D39 D(14,4,9,7) 122.9757 estimate D2E/DX2 ! ! D40 D(14,4,9,8) 176.899 estimate D2E/DX2 ! ! D41 D(14,4,9,10) 145.924 estimate D2E/DX2 ! ! D42 D(15,4,9,7) 148.5822 estimate D2E/DX2 ! ! D43 D(15,4,9,8) -157.4946 estimate D2E/DX2 ! ! D44 D(15,4,9,10) 171.5304 estimate D2E/DX2 ! ! D45 D(5,4,12,3) 139.7031 estimate D2E/DX2 ! ! D46 D(5,4,12,13) 179.9594 estimate D2E/DX2 ! ! D47 D(11,4,12,3) -179.9241 estimate D2E/DX2 ! ! D48 D(11,4,12,13) -139.6678 estimate D2E/DX2 ! ! D49 D(15,4,12,3) 101.5657 estimate D2E/DX2 ! ! D50 D(15,4,12,13) 141.8221 estimate D2E/DX2 ! ! D51 D(5,4,14,2) 88.9896 estimate D2E/DX2 ! ! D52 D(5,4,14,3) 148.1765 estimate D2E/DX2 ! ! D53 D(5,4,14,16) 123.1335 estimate D2E/DX2 ! ! D54 D(6,4,14,2) -144.3175 estimate D2E/DX2 ! ! D55 D(6,4,14,3) -85.1307 estimate D2E/DX2 ! ! D56 D(6,4,14,16) -110.1736 estimate D2E/DX2 ! ! D57 D(9,4,14,2) -176.8667 estimate D2E/DX2 ! ! D58 D(9,4,14,3) -117.6799 estimate D2E/DX2 ! ! D59 D(9,4,14,16) -142.7228 estimate D2E/DX2 ! ! D60 D(11,4,14,2) 154.9414 estimate D2E/DX2 ! ! D61 D(11,4,14,3) -145.8717 estimate D2E/DX2 ! ! D62 D(11,4,14,16) -170.9147 estimate D2E/DX2 ! ! D63 D(14,4,15,1) -51.3496 estimate D2E/DX2 ! ! D64 D(9,6,11,4) -106.0603 estimate D2E/DX2 ! ! D65 D(7,6,12,1) -96.8093 estimate D2E/DX2 ! ! D66 D(7,6,12,3) -67.9926 estimate D2E/DX2 ! ! D67 D(7,6,12,13) -2.0797 estimate D2E/DX2 ! ! D68 D(7,6,12,14) -127.5282 estimate D2E/DX2 ! ! D69 D(8,6,12,1) 142.0491 estimate D2E/DX2 ! ! D70 D(8,6,12,3) 170.8658 estimate D2E/DX2 ! ! D71 D(8,6,12,13) -123.2212 estimate D2E/DX2 ! ! D72 D(8,6,12,14) 111.3302 estimate D2E/DX2 ! ! D73 D(10,6,12,1) 176.5438 estimate D2E/DX2 ! ! D74 D(10,6,12,3) -154.6395 estimate D2E/DX2 ! ! D75 D(10,6,12,13) -88.7266 estimate D2E/DX2 ! ! D76 D(10,6,12,14) 145.8249 estimate D2E/DX2 ! ! D77 D(11,6,12,1) 118.5753 estimate D2E/DX2 ! ! D78 D(11,6,12,3) 147.392 estimate D2E/DX2 ! ! D79 D(11,6,12,13) -146.6951 estimate D2E/DX2 ! ! D80 D(11,6,12,14) 87.8564 estimate D2E/DX2 ! ! D81 D(5,9,12,1) 19.5928 estimate D2E/DX2 ! ! D82 D(5,9,12,3) 44.6297 estimate D2E/DX2 ! ! D83 D(5,9,12,13) 129.0976 estimate D2E/DX2 ! ! D84 D(5,9,12,14) -50.9008 estimate D2E/DX2 ! ! D85 D(7,9,12,1) -51.8794 estimate D2E/DX2 ! ! D86 D(7,9,12,3) -26.8425 estimate D2E/DX2 ! ! D87 D(7,9,12,13) 57.6254 estimate D2E/DX2 ! ! D88 D(7,9,12,14) -122.3729 estimate D2E/DX2 ! ! D89 D(8,9,12,1) -28.6666 estimate D2E/DX2 ! ! D90 D(8,9,12,3) -3.6297 estimate D2E/DX2 ! ! D91 D(8,9,12,13) 80.8382 estimate D2E/DX2 ! ! D92 D(8,9,12,14) -99.1602 estimate D2E/DX2 ! ! D93 D(10,9,12,1) -109.4914 estimate D2E/DX2 ! ! D94 D(10,9,12,3) -84.4545 estimate D2E/DX2 ! ! D95 D(10,9,12,13) 0.0134 estimate D2E/DX2 ! ! D96 D(10,9,12,14) -179.985 estimate D2E/DX2 ! ! D97 D(11,9,12,1) 70.5001 estimate D2E/DX2 ! ! D98 D(11,9,12,3) 95.537 estimate D2E/DX2 ! ! D99 D(11,9,12,13) -179.995 estimate D2E/DX2 ! ! D100 D(11,9,12,14) 0.0066 estimate D2E/DX2 ! ! D101 D(6,12,14,2) 28.0692 estimate D2E/DX2 ! ! D102 D(6,12,14,15) -66.2176 estimate D2E/DX2 ! ! D103 D(6,12,14,16) 113.7845 estimate D2E/DX2 ! ! D104 D(9,12,14,2) 94.2948 estimate D2E/DX2 ! ! D105 D(9,12,14,15) 0.008 estimate D2E/DX2 ! ! D106 D(9,12,14,16) -179.9899 estimate D2E/DX2 ! ! D107 D(13,12,14,2) -85.7035 estimate D2E/DX2 ! ! D108 D(13,12,14,15) -179.9904 estimate D2E/DX2 ! ! D109 D(13,12,14,16) 0.0117 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 0.107596 -0.308137 0.542237 2 1 0 -0.777528 -0.608620 1.067606 3 1 0 -0.008527 0.030572 -0.470279 4 6 0 1.357670 -0.353755 1.144933 5 1 0 1.413212 -0.701835 2.161111 6 6 0 2.540741 0.020543 0.521834 7 1 0 2.546118 0.375888 -0.491625 8 1 0 3.482444 -0.033546 1.031752 9 6 0 2.475185 -2.163250 0.188893 10 1 0 3.364093 -1.919314 -0.358907 11 1 0 2.593309 -2.483614 1.207132 12 6 0 1.217862 -2.069486 -0.392791 13 1 0 1.160641 -1.743025 -1.416027 14 6 0 0.029562 -2.369497 0.259855 15 1 0 0.025518 -2.699941 1.281710 16 1 0 -0.917646 -2.280790 -0.234791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072262 0.000000 3 H 1.073963 1.834399 0.000000 4 C 1.388528 2.151745 2.150141 0.000000 5 H 2.116692 2.450262 3.079281 1.075576 0.000000 6 C 2.455330 3.421202 2.735535 1.388528 2.116692 7 H 2.735535 3.800932 2.577966 2.150141 3.079281 8 H 3.421202 4.298762 3.800932 2.151745 2.450262 9 C 3.028494 3.710681 3.378785 2.331764 2.674540 10 H 3.743358 4.572295 3.897310 2.956052 3.411551 11 H 3.369504 3.859743 3.988030 2.463122 2.340394 12 C 2.282393 2.872015 2.433162 2.308218 2.903626 13 H 2.646244 3.348403 2.325304 2.920172 3.734138 14 C 2.082075 2.098701 2.508960 2.571080 2.882769 15 H 2.504851 2.250410 3.244429 2.701467 2.586787 16 H 2.355048 2.124152 2.494864 3.285447 3.696801 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.072262 1.834399 0.000000 9 C 2.210000 2.629707 2.502123 0.000000 10 H 2.284000 2.440215 2.346074 1.072262 0.000000 11 H 2.596767 3.326372 2.612308 1.073963 1.834399 12 C 2.637189 2.784580 3.361949 1.388528 2.151745 13 H 2.961444 2.695155 3.782157 2.116692 2.450262 14 C 3.476629 3.799331 4.239680 2.455330 3.421202 15 H 3.782168 4.354177 4.372925 2.735535 3.800932 16 H 4.222446 4.372821 5.100492 3.421202 4.298762 11 12 13 14 15 11 H 0.000000 12 C 2.150141 0.000000 13 H 3.079281 1.075576 0.000000 14 C 2.735535 1.388528 2.116692 0.000000 15 H 2.577966 2.150141 3.079281 1.073963 0.000000 16 H 3.800932 2.151745 2.450262 1.072262 1.834399 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545160 -1.374342 0.206964 2 1 0 -1.388703 -1.748657 -0.338994 3 1 0 -0.602834 -1.389950 1.279264 4 6 0 0.580385 -0.887488 -0.444288 5 1 0 0.581859 -0.896421 -1.519826 6 6 0 1.704166 -0.389888 0.201869 7 1 0 1.758933 -0.356540 1.273917 8 1 0 2.549231 -0.024721 -0.347917 9 6 0 0.519299 1.431024 -0.203676 10 1 0 1.335139 1.859586 0.344491 11 1 0 0.588538 1.431165 -1.275404 12 6 0 -0.585876 0.895332 0.444114 13 1 0 -0.600434 0.922937 1.519237 14 6 0 -1.673474 0.326312 -0.205005 15 1 0 -1.713652 0.271068 -1.276793 16 1 0 -2.504123 -0.074172 0.342153 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0774739 3.9877743 2.6683448 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2274564526 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) = -231.511052890 A.U. after 14 cycles Convg = 0.3551D-08 -V/T = 2.0003 ********************************************************************** 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 -- -11.18744 -11.17854 -11.16218 -11.15335 -11.15065 Alpha occ. eigenvalues -- -11.15035 -1.12068 -1.02007 -0.96231 -0.86926 Alpha occ. eigenvalues -- -0.76937 -0.76334 -0.65165 -0.63842 -0.61646 Alpha occ. eigenvalues -- -0.58476 -0.54746 -0.51766 -0.51470 -0.49944 Alpha occ. eigenvalues -- -0.49202 -0.29230 -0.24484 Alpha virt. eigenvalues -- 0.13255 0.21270 0.25856 0.26664 0.27284 Alpha virt. eigenvalues -- 0.29793 0.32194 0.33607 0.36080 0.37856 Alpha virt. eigenvalues -- 0.37959 0.38646 0.43961 0.52542 0.54890 Alpha virt. eigenvalues -- 0.57431 0.61978 0.87428 0.88266 0.92794 Alpha virt. eigenvalues -- 0.93667 0.96680 1.01020 1.03631 1.05929 Alpha virt. eigenvalues -- 1.06869 1.08806 1.10420 1.17497 1.21248 Alpha virt. eigenvalues -- 1.22500 1.29181 1.30187 1.32535 1.35322 Alpha virt. eigenvalues -- 1.35579 1.38406 1.41689 1.42141 1.42560 Alpha virt. eigenvalues -- 1.48201 1.58059 1.59042 1.65513 1.77914 Alpha virt. eigenvalues -- 1.83822 1.88394 2.11100 2.20283 2.34198 Alpha virt. eigenvalues -- 2.70188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.520113 0.394639 0.401086 0.465238 -0.039376 -0.092403 2 H 0.394639 0.457073 -0.018220 -0.044594 -0.001270 0.002394 3 H 0.401086 -0.018220 0.460772 -0.050567 0.001828 0.001758 4 C 0.465238 -0.044594 -0.050567 5.507183 0.406009 0.505867 5 H -0.039376 -0.001270 0.001828 0.406009 0.446456 -0.038074 6 C -0.092403 0.002394 0.001758 0.505867 -0.038074 5.319377 7 H 0.001795 0.000005 0.001395 -0.051350 0.001815 0.395861 8 H 0.002433 -0.000044 0.000014 -0.046365 -0.001321 0.391116 9 C -0.045361 0.000673 0.001281 -0.133893 0.000314 -0.003231 10 H 0.000453 -0.000003 -0.000011 -0.002525 0.000114 -0.008343 11 H 0.001303 -0.000021 -0.000008 -0.004381 0.000060 -0.009848 12 C -0.156155 -0.002815 -0.004132 -0.217554 0.001363 -0.069378 13 H 0.000081 0.000153 0.000235 0.001546 0.000019 0.001187 14 C 0.040655 -0.020863 -0.014628 -0.078212 0.001063 -0.006854 15 H -0.012888 -0.001250 0.000705 -0.000238 0.000871 0.000202 16 H -0.013339 -0.003387 0.000097 0.001730 0.000031 -0.000015 7 8 9 10 11 12 1 C 0.001795 0.002433 -0.045361 0.000453 0.001303 -0.156155 2 H 0.000005 -0.000044 0.000673 -0.000003 -0.000021 -0.002815 3 H 0.001395 0.000014 0.001281 -0.000011 -0.000008 -0.004132 4 C -0.051350 -0.046365 -0.133893 -0.002525 -0.004381 -0.217554 5 H 0.001815 -0.001321 0.000314 0.000114 0.000060 0.001363 6 C 0.395861 0.391116 -0.003231 -0.008343 -0.009848 -0.069378 7 H 0.457404 -0.020643 -0.006426 -0.000527 0.000388 0.000108 8 H -0.020643 0.449872 -0.005080 -0.001549 0.000123 0.001033 9 C -0.006426 -0.005080 5.442005 0.397188 0.403222 0.525723 10 H -0.000527 -0.001549 0.397188 0.457875 -0.020288 -0.045802 11 H 0.000388 0.000123 0.403222 -0.020288 0.474029 -0.054227 12 C 0.000108 0.001033 0.525723 -0.045802 -0.054227 5.526573 13 H 0.000545 0.000017 -0.035590 -0.001473 0.001868 0.406529 14 C 0.000184 -0.000018 -0.095795 0.002479 0.001612 0.447098 15 H 0.000004 0.000001 0.002213 0.000008 0.001362 -0.048674 16 H 0.000001 0.000000 0.002442 -0.000044 0.000009 -0.044963 13 14 15 16 1 C 0.000081 0.040655 -0.012888 -0.013339 2 H 0.000153 -0.020863 -0.001250 -0.003387 3 H 0.000235 -0.014628 0.000705 0.000097 4 C 0.001546 -0.078212 -0.000238 0.001730 5 H 0.000019 0.001063 0.000871 0.000031 6 C 0.001187 -0.006854 0.000202 -0.000015 7 H 0.000545 0.000184 0.000004 0.000001 8 H 0.000017 -0.000018 0.000001 0.000000 9 C -0.035590 -0.095795 0.002213 0.002442 10 H -0.001473 0.002479 0.000008 -0.000044 11 H 0.001868 0.001612 0.001362 0.000009 12 C 0.406529 0.447098 -0.048674 -0.044963 13 H 0.446787 -0.041711 0.001781 -0.001239 14 C -0.041711 5.392228 0.394743 0.390625 15 H 0.001781 0.394743 0.450446 -0.019453 16 H -0.001239 0.390625 -0.019453 0.447254 Mulliken atomic charges: 1 1 C -0.468275 2 H 0.237528 3 H 0.218394 4 C -0.257894 5 H 0.220097 6 C -0.389615 7 H 0.219442 8 H 0.230411 9 C -0.449685 10 H 0.222449 11 H 0.204797 12 C -0.264725 13 H 0.219267 14 C -0.412606 15 H 0.230167 16 H 0.240249 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012353 4 C -0.037797 6 C 0.060237 9 C -0.022439 12 C -0.045458 14 C 0.057810 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 544.3228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2034 Y= -0.2023 Z= 0.0016 Tot= 0.2869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9867 YY= -47.2926 ZZ= -35.6265 XY= 4.5557 XZ= 0.6046 YZ= -0.3739 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6485 YY= -7.6573 ZZ= 4.0088 XY= 4.5557 XZ= 0.6046 YZ= -0.3739 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2362 YYY= -0.0393 ZZZ= 0.0435 XYY= 0.1795 XXY= -0.4359 XXZ= -0.0367 XZZ= -0.1118 YZZ= -0.1736 YYZ= 0.2633 XYZ= -0.0385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.3618 YYYY= -330.6255 ZZZZ= -91.8056 XXXY= 20.1203 XXXZ= -1.2613 YYYX= 16.3322 YYYZ= -0.0306 ZZZX= 1.4329 ZZZY= -1.0248 XXYY= -113.7307 XXZZ= -73.2040 YYZZ= -64.3200 XXYZ= -0.2163 YYXZ= 2.2484 ZZXY= 2.1716 N-N= 2.362274564526D+02 E-N=-1.010737403001D+03 KE= 2.314348672001D+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 0.003709115 -0.015264689 0.022430349 2 1 -0.002214026 0.025938084 0.009377778 3 1 -0.002711570 0.005944164 0.004838289 4 6 0.003604378 0.123529349 0.038143127 5 1 -0.000028997 0.000120082 -0.001271104 6 6 -0.036183653 -0.025703526 0.025359485 7 1 -0.000408377 0.003084334 0.002318742 8 1 -0.001839990 0.006613884 0.002300598 9 6 -0.025030116 -0.000041184 -0.032344041 10 1 -0.000269820 -0.013095783 -0.004659752 11 1 0.002303510 -0.004917353 -0.004133906 12 6 0.037923187 -0.122998966 -0.040253073 13 1 -0.000135597 -0.000345716 0.001178970 14 6 0.019179545 0.037709879 -0.015582522 15 1 0.000269103 -0.006479278 -0.003356735 16 1 0.001833307 -0.014093280 -0.004346205 ------------------------------------------------------------------- Cartesian Forces: Max 0.123529349 RMS 0.030069121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025108182 RMS 0.005310950 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 --- 0.02023 0.02504 0.03213 0.03278 0.03501 Eigenvalues --- 0.03975 0.04170 0.04267 0.04673 0.04824 Eigenvalues --- 0.04931 0.05084 0.05325 0.05709 0.05784 Eigenvalues --- 0.06349 0.06527 0.06641 0.07142 0.07392 Eigenvalues --- 0.08350 0.08877 0.09178 0.09727 0.10423 Eigenvalues --- 0.10588 0.22856 0.23684 0.24106 0.25634 Eigenvalues --- 0.26964 0.27487 0.28112 0.29191 0.30186 Eigenvalues --- 0.31221 0.31541 0.32167 0.33042 0.33697 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.48454486D-02 EMin= 2.02308516D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.01238920 RMS(Int)= 0.00030477 Iteration 2 RMS(Cart)= 0.00015531 RMS(Int)= 0.00024283 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024283 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00004043 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00004345 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00004963 Iteration 4 RMS(Cart)= 0.00000479 RMS(Int)= 0.00005630 Iteration 5 RMS(Cart)= 0.00000387 RMS(Int)= 0.00006244 Iteration 6 RMS(Cart)= 0.00000313 RMS(Int)= 0.00006776 Iteration 7 RMS(Cart)= 0.00000253 RMS(Int)= 0.00007224 Iteration 8 RMS(Cart)= 0.00000204 RMS(Int)= 0.00007595 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00007901 Iteration 10 RMS(Cart)= 0.00000133 RMS(Int)= 0.00008151 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00008355 Iteration 12 RMS(Cart)= 0.00000087 RMS(Int)= 0.00008521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02628 -0.00485 0.00000 -0.00787 -0.00781 2.01848 R2 2.02950 0.00045 0.00000 0.00291 0.00259 2.03208 R3 2.62394 -0.01019 0.00000 -0.01138 -0.01147 2.61246 R4 4.31310 0.01463 0.00000 0.09658 0.09633 4.40943 R5 5.00068 0.01173 0.00000 0.08637 0.08614 5.08681 R6 3.93455 0.00291 0.00000 0.00000 0.00003 3.93458 R7 4.73348 -0.00196 0.00000 -0.01591 -0.01618 4.71730 R8 4.45040 0.00595 0.00000 0.02551 0.02525 4.47564 R9 3.96597 0.01307 0.00000 0.05974 0.05957 4.02554 R10 4.59801 0.00870 0.00000 0.07047 0.07045 4.66846 R11 4.74125 -0.00391 0.00000 -0.02321 -0.02362 4.71762 R12 2.03254 -0.00357 0.00000 -0.00564 -0.00572 2.02683 R13 2.62394 -0.02511 0.00000 -0.03813 -0.03771 2.58623 R14 4.40640 0.01045 0.00000 0.08382 0.08357 4.48997 R15 4.65463 0.00678 0.00000 0.06021 0.06003 4.71466 R16 4.36190 0.02378 0.00000 0.12880 0.12827 4.49017 R17 4.85864 0.00238 0.00000 0.02273 0.02251 4.88115 R18 5.10503 0.00169 0.00000 0.01645 0.01628 5.12131 R19 5.05415 0.01001 0.00000 0.07701 0.07674 5.13089 R20 2.02950 0.00345 0.00000 0.00536 0.00552 2.03502 R21 2.02628 -0.00323 0.00000 -0.00201 -0.00197 2.02432 R22 4.17629 0.00510 0.00000 0.00000 0.00004 4.17634 R23 4.31614 0.01099 0.00000 0.03885 0.03881 4.35494 R24 4.90718 -0.00318 0.00000 -0.02610 -0.02644 4.88074 R25 4.98357 -0.00272 0.00000 0.01790 0.01771 5.00127 R26 4.96943 -0.00066 0.00000 -0.01713 -0.01740 4.95203 R27 4.72833 0.00508 0.00000 0.01016 0.00982 4.73815 R28 2.02628 -0.00553 0.00000 -0.00697 -0.00707 2.01921 R29 2.02950 0.00170 0.00000 0.00390 0.00367 2.03317 R30 2.62394 -0.02338 0.00000 -0.03269 -0.03294 2.59099 R31 2.03254 -0.00547 0.00000 -0.00672 -0.00683 2.02572 R32 2.62394 -0.01192 0.00000 -0.01222 -0.01133 2.61260 R33 2.02950 0.00202 0.00000 0.00609 0.00625 2.03575 R34 2.02628 -0.00246 0.00000 -0.00193 -0.00189 2.02439 A1 2.04998 -0.00143 0.00000 -0.00535 -0.00537 2.04461 A2 2.11915 0.00100 0.00000 0.00603 0.00559 2.12474 A3 1.96710 0.00125 0.00000 0.01766 0.01774 1.98485 A4 2.14018 -0.00003 0.00000 0.01125 0.01137 2.15155 A5 1.11600 0.00424 0.00000 0.02430 0.02438 1.14038 A6 1.12361 0.00561 0.00000 0.02832 0.02838 1.15198 A7 2.11405 0.00042 0.00000 -0.00068 -0.00076 2.11329 A8 1.06599 -0.00014 0.00000 0.00002 -0.00003 1.06596 A9 2.18454 -0.00332 0.00000 -0.01159 -0.01164 2.17290 A10 1.47670 -0.00284 0.00000 -0.01070 -0.01072 1.46597 A11 1.51590 0.00383 0.00000 0.01286 0.01281 1.52871 A12 2.10322 0.00149 0.00000 0.01042 0.01042 2.11364 A13 0.92729 -0.00236 0.00000 -0.00602 -0.00604 0.92125 A14 0.96453 -0.00576 0.00000 -0.01576 -0.01558 0.94895 A15 0.89913 -0.00573 0.00000 -0.01948 -0.01949 0.87964 A16 1.28048 -0.00396 0.00000 -0.01339 -0.01334 1.26714 A17 1.01795 -0.00574 0.00000 -0.01753 -0.01742 1.00053 A18 0.77176 -0.00113 0.00000 -0.00257 -0.00261 0.76915 A19 2.05692 -0.00016 0.00000 -0.00103 -0.00116 2.05576 A20 2.16934 -0.00237 0.00000 -0.00005 -0.00089 2.16845 A21 1.85355 -0.00875 0.00000 -0.02501 -0.02476 1.82879 A22 2.08404 -0.00767 0.00000 -0.02577 -0.02562 2.05842 A23 2.05692 0.00253 0.00000 0.00108 0.00063 2.05756 A24 1.23492 0.00174 0.00000 0.00763 0.00752 1.24244 A25 1.97358 -0.00256 0.00000 -0.01164 -0.01140 1.96218 A26 1.66914 0.00044 0.00000 0.00272 0.00281 1.67195 A27 1.26250 0.00025 0.00000 0.00321 0.00327 1.26578 A28 2.09092 -0.00825 0.00000 -0.04008 -0.04046 2.05045 A29 2.31446 -0.00672 0.00000 -0.03914 -0.03943 2.27503 A30 1.04491 -0.01006 0.00000 -0.02201 -0.02183 1.02307 A31 1.14080 -0.00768 0.00000 -0.01597 -0.01580 1.12499 A32 0.93287 -0.00679 0.00000 -0.02534 -0.02488 0.90798 A33 1.14823 -0.00795 0.00000 -0.01830 -0.01821 1.13002 A34 1.04155 -0.00638 0.00000 -0.01142 -0.01134 1.03021 A35 0.87409 -0.00298 0.00000 -0.00984 -0.00975 0.86433 A36 2.11405 0.00355 0.00000 0.00405 0.00384 2.11789 A37 2.11915 -0.00207 0.00000 0.00416 0.00382 2.12298 A38 1.82476 0.00428 0.00000 0.03620 0.03658 1.86134 A39 2.04998 -0.00148 0.00000 -0.00820 -0.00836 2.04162 A40 1.48602 -0.00353 0.00000 -0.01015 -0.01024 1.47578 A41 2.17488 -0.00357 0.00000 -0.00804 -0.00828 2.16660 A42 1.50821 -0.00164 0.00000 -0.00589 -0.00595 1.50227 A43 1.39382 0.00222 0.00000 0.00582 0.00557 1.39938 A44 1.37767 -0.00028 0.00000 0.00432 0.00420 1.38187 A45 2.17183 -0.00399 0.00000 -0.00360 -0.00389 2.16794 A46 0.76039 -0.00167 0.00000 -0.00084 -0.00098 0.75941 A47 0.89436 -0.00715 0.00000 -0.01361 -0.01363 0.88074 A48 0.84654 -0.00268 0.00000 -0.00403 -0.00413 0.84241 A49 0.88890 -0.00448 0.00000 -0.01016 -0.01017 0.87873 A50 0.92015 -0.00841 0.00000 -0.01680 -0.01663 0.90352 A51 2.01554 -0.00311 0.00000 0.00417 0.00423 2.01977 A52 0.87727 -0.00728 0.00000 -0.02053 -0.02054 0.85673 A53 1.23866 -0.00508 0.00000 -0.01524 -0.01518 1.22348 A54 0.98406 -0.00813 0.00000 -0.01802 -0.01793 0.96613 A55 2.19148 -0.00364 0.00000 0.00023 0.00030 2.19177 A56 1.05587 0.00011 0.00000 -0.00058 -0.00067 1.05520 A57 1.48315 0.00690 0.00000 0.01879 0.01890 1.50205 A58 0.72947 -0.00058 0.00000 -0.00036 -0.00034 0.72913 A59 1.18723 0.00259 0.00000 0.01656 0.01663 1.20386 A60 2.12989 -0.00419 0.00000 -0.01320 -0.01321 2.11667 A61 1.42105 0.00180 0.00000 0.01370 0.01388 1.43493 A62 1.20760 0.00447 0.00000 0.01821 0.01819 1.22579 A63 1.46082 -0.00483 0.00000 -0.01359 -0.01362 1.44720 A64 2.03551 0.00138 0.00000 0.01488 0.01504 2.05055 A65 2.04998 -0.00283 0.00000 -0.00550 -0.00549 2.04449 A66 2.11915 -0.00182 0.00000 0.00064 0.00038 2.11953 A67 2.11405 0.00464 0.00000 0.00486 0.00483 2.11888 A68 1.03600 -0.00955 0.00000 -0.02295 -0.02281 1.01319 A69 1.89756 -0.00601 0.00000 -0.02405 -0.02394 1.87362 A70 0.93998 -0.00561 0.00000 -0.02410 -0.02363 0.91635 A71 1.13719 -0.00807 0.00000 -0.01992 -0.01989 1.11730 A72 2.12707 -0.00535 0.00000 -0.02595 -0.02598 2.10110 A73 1.24604 0.00163 0.00000 0.00809 0.00797 1.25400 A74 1.99477 -0.00241 0.00000 -0.01021 -0.01002 1.98475 A75 1.68714 0.00131 0.00000 0.00543 0.00540 1.69254 A76 2.02363 -0.01099 0.00000 -0.04647 -0.04657 1.97705 A77 2.05692 0.00164 0.00000 0.00266 0.00252 2.05945 A78 2.16934 -0.00258 0.00000 0.00032 -0.00063 2.16871 A79 2.05692 0.00095 0.00000 -0.00298 -0.00358 2.05334 A80 0.80036 -0.00142 0.00000 -0.00207 -0.00226 0.79809 A81 0.93769 -0.00448 0.00000 -0.01053 -0.01054 0.92716 A82 1.90576 0.00513 0.00000 0.03713 0.03718 1.94294 A83 1.46108 -0.00286 0.00000 -0.01059 -0.01064 1.45043 A84 1.33710 0.00300 0.00000 0.01457 0.01442 1.35152 A85 0.87375 -0.00181 0.00000 -0.00219 -0.00228 0.87147 A86 2.17872 -0.00279 0.00000 -0.00798 -0.00823 2.17049 A87 1.34201 0.00209 0.00000 0.01265 0.01263 1.35464 A88 2.15347 -0.00037 0.00000 0.00852 0.00839 2.16185 A89 2.11405 0.00345 0.00000 0.00748 0.00725 2.12130 A90 2.11915 -0.00017 0.00000 0.00561 0.00485 2.12400 A91 2.04998 -0.00328 0.00000 -0.01309 -0.01333 2.03665 D1 0.00023 0.00791 0.00000 0.04597 0.04603 0.04627 D2 -3.14133 -0.00087 0.00000 -0.01238 -0.01256 3.12929 D3 1.85986 0.00379 0.00000 0.03162 0.03189 1.89175 D4 1.44057 0.00646 0.00000 0.04306 0.04294 1.48351 D5 -3.14151 0.00215 0.00000 0.00985 0.00972 -3.13179 D6 0.00011 -0.00663 0.00000 -0.04850 -0.04888 -0.04876 D7 -1.28188 -0.00197 0.00000 -0.00450 -0.00442 -1.28631 D8 -1.70117 0.00070 0.00000 0.00694 0.00662 -1.69454 D9 -2.21297 0.00479 0.00000 0.02045 0.02014 -2.19284 D10 0.92865 -0.00399 0.00000 -0.03790 -0.03845 0.89019 D11 -0.35335 0.00067 0.00000 0.00611 0.00600 -0.34735 D12 -0.77264 0.00334 0.00000 0.01755 0.01705 -0.75559 D13 -1.34029 -0.00035 0.00000 0.00241 0.00214 -1.33816 D14 1.80133 -0.00913 0.00000 -0.05594 -0.05645 1.74487 D15 0.51933 -0.00447 0.00000 -0.01194 -0.01200 0.50733 D16 0.10004 -0.00180 0.00000 -0.00050 -0.00095 0.09909 D17 -2.55950 -0.00097 0.00000 -0.00143 -0.00156 -2.56106 D18 -2.04557 -0.00126 0.00000 -0.01067 -0.01085 -2.05642 D19 -2.12975 0.00178 0.00000 0.00578 0.00558 -2.12417 D20 -1.61582 0.00150 0.00000 -0.00346 -0.00371 -1.61954 D21 -3.09391 -0.00001 0.00000 0.00035 0.00023 -3.09368 D22 -2.57999 -0.00030 0.00000 -0.00888 -0.00906 -2.58904 D23 0.98751 -0.00069 0.00000 -0.00816 -0.00796 0.97955 D24 0.00014 0.00772 0.00000 0.05563 0.05605 0.05619 D25 -3.14142 0.00355 0.00000 0.01476 0.01468 -3.12674 D26 -1.62523 0.00829 0.00000 0.04428 0.04440 -1.58084 D27 -3.14143 -0.00106 0.00000 -0.00272 -0.00259 3.13917 D28 0.00020 -0.00523 0.00000 -0.04360 -0.04397 -0.04376 D29 1.51639 -0.00049 0.00000 -0.01408 -0.01425 1.50214 D30 1.12579 0.00315 0.00000 0.02683 0.02661 1.15240 D31 -2.01577 -0.00102 0.00000 -0.01405 -0.01476 -2.03053 D32 -0.49958 0.00371 0.00000 0.01547 0.01496 -0.48463 D33 1.55120 -0.00010 0.00000 0.01298 0.01339 1.56459 D34 -1.59036 -0.00427 0.00000 -0.02789 -0.02798 -1.61833 D35 -0.07417 0.00047 0.00000 0.00163 0.00174 -0.07244 D36 1.64609 -0.00154 0.00000 -0.00001 -0.00003 1.64605 D37 2.58723 0.00304 0.00000 0.01062 0.01074 2.59797 D38 2.04661 0.00312 0.00000 0.01091 0.01092 2.05754 D39 2.14633 -0.00286 0.00000 -0.00851 -0.00858 2.13775 D40 3.08747 0.00173 0.00000 0.00212 0.00219 3.08966 D41 2.54685 0.00180 0.00000 0.00241 0.00238 2.54923 D42 2.59325 -0.00109 0.00000 -0.00590 -0.00590 2.58735 D43 -2.74880 0.00349 0.00000 0.00474 0.00488 -2.74392 D44 2.99377 0.00357 0.00000 0.00502 0.00506 2.99883 D45 2.43828 0.00131 0.00000 0.00304 0.00289 2.44117 D46 3.14088 -0.00020 0.00000 -0.00147 -0.00144 3.13944 D47 -3.14027 -0.00144 0.00000 -0.00153 -0.00156 3.14135 D48 -2.43766 -0.00295 0.00000 -0.00604 -0.00589 -2.44356 D49 1.77266 0.00116 0.00000 -0.00879 -0.00878 1.76387 D50 2.47526 -0.00035 0.00000 -0.01330 -0.01311 2.46215 D51 1.55316 -0.00011 0.00000 0.00100 0.00105 1.55421 D52 2.58617 0.00102 0.00000 0.00463 0.00445 2.59062 D53 2.14909 -0.00168 0.00000 -0.00465 -0.00489 2.14420 D54 -2.51882 -0.00107 0.00000 -0.01752 -0.01723 -2.53604 D55 -1.48581 0.00006 0.00000 -0.01388 -0.01382 -1.49963 D56 -1.92289 -0.00264 0.00000 -0.02316 -0.02316 -1.94605 D57 -3.08691 0.00051 0.00000 0.00015 0.00002 -3.08689 D58 -2.05390 0.00164 0.00000 0.00378 0.00342 -2.05048 D59 -2.49098 -0.00106 0.00000 -0.00550 -0.00591 -2.49690 D60 2.70424 -0.00082 0.00000 0.00258 0.00239 2.70663 D61 -2.54594 0.00031 0.00000 0.00621 0.00579 -2.54015 D62 -2.98302 -0.00239 0.00000 -0.00307 -0.00355 -2.98657 D63 -0.89622 -0.00277 0.00000 -0.00705 -0.00735 -0.90357 D64 -1.85110 -0.00313 0.00000 -0.01911 -0.01894 -1.87004 D65 -1.68964 -0.00131 0.00000 -0.00246 -0.00235 -1.69200 D66 -1.18670 -0.00037 0.00000 -0.00583 -0.00563 -1.19232 D67 -0.03630 -0.00193 0.00000 -0.00622 -0.00633 -0.04263 D68 -2.22579 0.00141 0.00000 0.01646 0.01610 -2.20969 D69 2.47922 0.00318 0.00000 0.01360 0.01390 2.49313 D70 2.98217 0.00411 0.00000 0.01023 0.01063 2.99280 D71 -2.15062 0.00255 0.00000 0.00984 0.00993 -2.14069 D72 1.94308 0.00590 0.00000 0.03252 0.03236 1.97544 D73 3.08127 0.00180 0.00000 0.00563 0.00582 3.08709 D74 -2.69897 0.00273 0.00000 0.00226 0.00255 -2.69642 D75 -1.54857 0.00117 0.00000 0.00187 0.00185 -1.54672 D76 2.54513 0.00452 0.00000 0.02455 0.02428 2.56940 D77 2.06953 -0.00081 0.00000 -0.00216 -0.00185 2.06768 D78 2.57247 0.00013 0.00000 -0.00552 -0.00512 2.56735 D79 -2.56031 -0.00143 0.00000 -0.00592 -0.00582 -2.56614 D80 1.53338 0.00191 0.00000 0.01677 0.01661 1.54999 D81 0.34196 -0.00237 0.00000 -0.00574 -0.00561 0.33635 D82 0.77893 -0.00519 0.00000 -0.01916 -0.01860 0.76034 D83 2.25318 -0.00471 0.00000 -0.01959 -0.01946 2.23372 D84 -0.88839 0.00469 0.00000 0.04416 0.04451 -0.84388 D85 -0.90547 0.00374 0.00000 0.01269 0.01257 -0.89290 D86 -0.46849 0.00092 0.00000 -0.00073 -0.00042 -0.46891 D87 1.00575 0.00140 0.00000 -0.00116 -0.00128 1.00447 D88 -2.13581 0.01080 0.00000 0.06260 0.06268 -2.07313 D89 -0.50033 0.00342 0.00000 0.01115 0.01115 -0.48918 D90 -0.06335 0.00060 0.00000 -0.00227 -0.00184 -0.06519 D91 1.41089 0.00108 0.00000 -0.00270 -0.00270 1.40819 D92 -1.73067 0.01048 0.00000 0.06106 0.06127 -1.66940 D93 -1.91099 -0.00212 0.00000 -0.01971 -0.01987 -1.93086 D94 -1.47401 -0.00495 0.00000 -0.03313 -0.03286 -1.50687 D95 0.00023 -0.00446 0.00000 -0.03356 -0.03372 -0.03349 D96 -3.14133 0.00494 0.00000 0.03019 0.03025 -3.11109 D97 1.23046 0.00084 0.00000 0.00652 0.00658 1.23704 D98 1.66744 -0.00199 0.00000 -0.00690 -0.00640 1.66103 D99 -3.14151 -0.00150 0.00000 -0.00733 -0.00727 3.13441 D100 0.00011 0.00789 0.00000 0.05642 0.05670 0.05682 D101 0.48990 -0.00385 0.00000 -0.01494 -0.01446 0.47544 D102 -1.15572 -0.00492 0.00000 -0.02829 -0.02810 -1.18382 D103 1.98591 0.00273 0.00000 0.02617 0.02691 2.01283 D104 1.64576 -0.00706 0.00000 -0.04704 -0.04728 1.59848 D105 0.00014 -0.00813 0.00000 -0.06039 -0.06092 -0.06078 D106 -3.14142 -0.00047 0.00000 -0.00593 -0.00591 3.13586 D107 -1.49581 0.00234 0.00000 0.01671 0.01649 -1.47932 D108 -3.14143 0.00127 0.00000 0.00336 0.00284 -3.13858 D109 0.00020 0.00892 0.00000 0.05783 0.05786 0.05806 Item Value Threshold Converged? Maximum Force 0.025497 0.000450 NO RMS Force 0.005261 0.000300 NO Maximum Displacement 0.060274 0.001800 NO RMS Displacement 0.012446 0.001200 NO Predicted change in Energy=-2.192464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108733 -0.300261 0.556903 2 1 0 -0.777874 -0.579689 1.082977 3 1 0 -0.007979 0.033994 -0.458475 4 6 0 1.351457 -0.324031 1.162096 5 1 0 1.408307 -0.675872 2.173699 6 6 0 2.520560 0.009553 0.533674 7 1 0 2.528362 0.366710 -0.482230 8 1 0 3.463560 -0.036649 1.039770 9 6 0 2.472637 -2.170167 0.172118 10 1 0 3.359641 -1.934856 -0.375231 11 1 0 2.595347 -2.486497 1.193122 12 6 0 1.233370 -2.101381 -0.410451 13 1 0 1.173687 -1.772647 -1.429017 14 6 0 0.047035 -2.358854 0.251143 15 1 0 0.033780 -2.689454 1.276347 16 1 0 -0.900369 -2.287707 -0.243800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068132 0.000000 3 H 1.075332 1.829049 0.000000 4 C 1.382457 2.146082 2.145344 0.000000 5 H 2.108082 2.445059 3.072152 1.072551 0.000000 6 C 2.431756 3.395380 2.716334 1.368574 2.096806 7 H 2.716478 3.778457 2.558182 2.136829 3.065201 8 H 3.399635 4.276274 3.781708 2.135072 2.432790 9 C 3.038528 3.731636 3.377785 2.375989 2.715151 10 H 3.756219 4.591501 3.901816 2.998489 3.448158 11 H 3.371595 3.876424 3.982204 2.494891 2.376754 12 C 2.333370 2.931037 2.470441 2.376094 2.956436 13 H 2.691826 3.397330 2.366905 2.973879 3.773265 14 C 2.082091 2.130223 2.496458 2.582994 2.895119 15 H 2.496289 2.268762 3.229321 2.710083 2.597899 16 H 2.368408 2.166257 2.496546 3.302013 3.711105 6 7 8 9 10 6 C 0.000000 7 H 1.076886 0.000000 8 H 1.071222 1.831332 0.000000 9 C 2.210023 2.620501 2.507319 0.000000 10 H 2.304537 2.449424 2.369856 1.068522 0.000000 11 H 2.582776 3.309392 2.603664 1.075905 1.829805 12 C 2.646560 2.788123 3.367493 1.371095 2.133073 13 H 2.973628 2.703405 3.788419 2.099744 2.432113 14 C 3.436205 3.758127 4.205617 2.434213 3.397864 15 H 3.744366 4.319221 4.342434 2.727087 3.789259 16 H 4.193403 4.342692 5.075302 3.400585 4.276619 11 12 13 14 15 11 H 0.000000 12 C 2.138865 0.000000 13 H 3.066971 1.071963 0.000000 14 C 2.719836 1.382530 2.106163 0.000000 15 H 2.570942 2.151774 3.075535 1.077272 0.000000 16 H 3.784745 2.148332 2.443713 1.071263 1.828901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496328 -1.397489 0.218470 2 1 0 -1.313475 -1.826113 -0.319543 3 1 0 -0.565175 -1.390489 1.291574 4 6 0 0.623912 -0.909366 -0.428046 5 1 0 0.632663 -0.933533 -1.500288 6 6 0 1.692567 -0.338212 0.208159 7 1 0 1.740414 -0.282126 1.282519 8 1 0 2.534639 0.038895 -0.336101 9 6 0 0.466887 1.451726 -0.213780 10 1 0 1.258393 1.921846 0.328663 11 1 0 0.550909 1.432148 -1.286220 12 6 0 -0.623807 0.923033 0.427135 13 1 0 -0.647953 0.965946 1.497966 14 6 0 -1.662660 0.272565 -0.212447 15 1 0 -1.699962 0.189843 -1.285890 16 1 0 -2.493879 -0.129962 0.330371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9836162 4.0379017 2.6577707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2592028930 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) = -231.535044173 A.U. after 13 cycles Convg = 0.5170D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002062243 -0.022622857 0.012630894 2 1 -0.004728718 0.024252222 0.010283506 3 1 -0.002156857 0.006266849 0.005425714 4 6 -0.002469310 0.101156875 0.037600393 5 1 -0.000328796 0.000449241 0.001835843 6 6 -0.020219045 -0.018309032 0.013922279 7 1 -0.000406511 0.002257070 0.004084852 8 1 -0.000714043 0.005722795 0.002428240 9 6 -0.013181745 0.001130498 -0.021614964 10 1 0.002673700 -0.012040612 -0.005452189 11 1 0.001724898 -0.004640126 -0.005154240 12 6 0.029116940 -0.102541920 -0.036933588 13 1 -0.000264963 -0.000585531 -0.002252942 14 6 0.010619706 0.037995684 -0.006538099 15 1 0.001275401 -0.005938509 -0.005488017 16 1 0.001121585 -0.012552646 -0.004777683 ------------------------------------------------------------------- Cartesian Forces: Max 0.102541920 RMS 0.024822588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019563537 RMS 0.003939687 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= -2.40D-02 DEPred=-2.19D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1469D+00 Trust test= 1.09D+00 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02433001 RMS(Int)= 0.00217654 Iteration 2 RMS(Cart)= 0.00105349 RMS(Int)= 0.00141198 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00141197 Iteration 1 RMS(Cart)= 0.00005661 RMS(Int)= 0.00024838 Iteration 2 RMS(Cart)= 0.00004585 RMS(Int)= 0.00026681 Iteration 3 RMS(Cart)= 0.00003714 RMS(Int)= 0.00030463 Iteration 4 RMS(Cart)= 0.00003008 RMS(Int)= 0.00034559 Iteration 5 RMS(Cart)= 0.00002437 RMS(Int)= 0.00038341 Iteration 6 RMS(Cart)= 0.00001974 RMS(Int)= 0.00041624 Iteration 7 RMS(Cart)= 0.00001599 RMS(Int)= 0.00044397 Iteration 8 RMS(Cart)= 0.00001295 RMS(Int)= 0.00046703 Iteration 9 RMS(Cart)= 0.00001049 RMS(Int)= 0.00048604 Iteration 10 RMS(Cart)= 0.00000849 RMS(Int)= 0.00050164 Iteration 11 RMS(Cart)= 0.00000688 RMS(Int)= 0.00051440 Iteration 12 RMS(Cart)= 0.00000557 RMS(Int)= 0.00052480 Iteration 13 RMS(Cart)= 0.00000451 RMS(Int)= 0.00053327 Iteration 14 RMS(Cart)= 0.00000366 RMS(Int)= 0.00054015 Iteration 15 RMS(Cart)= 0.00000296 RMS(Int)= 0.00054575 Iteration 16 RMS(Cart)= 0.00000240 RMS(Int)= 0.00055029 Iteration 17 RMS(Cart)= 0.00000194 RMS(Int)= 0.00055398 Iteration 18 RMS(Cart)= 0.00000157 RMS(Int)= 0.00055697 Iteration 19 RMS(Cart)= 0.00000127 RMS(Int)= 0.00055939 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.00056136 Iteration 21 RMS(Cart)= 0.00000084 RMS(Int)= 0.00056295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01848 -0.00139 -0.01561 0.00000 -0.01510 2.00337 R2 2.03208 -0.00029 0.00518 0.00000 0.00346 2.03554 R3 2.61246 -0.00396 -0.02294 0.00000 -0.02324 2.58922 R4 4.40943 0.01252 0.19267 0.00000 0.19098 4.60041 R5 5.08681 0.01101 0.17228 0.00000 0.17077 5.25758 R6 3.93458 0.00084 0.00006 0.00000 0.00000 3.93458 R7 4.71730 -0.00242 -0.03236 0.00000 -0.03402 4.68328 R8 4.47564 0.00412 0.05049 0.00000 0.04885 4.52449 R9 4.02554 0.01079 0.11914 0.00000 0.11778 4.14332 R10 4.66846 0.00788 0.14090 0.00000 0.14064 4.80910 R11 4.71762 -0.00348 -0.04725 0.00000 -0.04959 4.66803 R12 2.02683 -0.00185 -0.01143 0.00000 -0.01180 2.01503 R13 2.58623 -0.01348 -0.07541 0.00000 -0.07241 2.51382 R14 4.48997 0.01033 0.16714 0.00000 0.16537 4.65534 R15 4.71466 0.00628 0.12007 0.00000 0.11880 4.83346 R16 4.49017 0.01956 0.25653 0.00000 0.25328 4.74345 R17 4.88115 0.00287 0.04503 0.00000 0.04359 4.92474 R18 5.12131 0.00139 0.03256 0.00000 0.03140 5.15271 R19 5.13089 0.01001 0.15349 0.00000 0.15181 5.28270 R20 2.03502 0.00067 0.01105 0.00000 0.01198 2.04700 R21 2.02432 -0.00171 -0.00393 0.00000 -0.00358 2.02074 R22 4.17634 0.00434 0.00009 0.00000 0.00000 4.17634 R23 4.35494 0.00930 0.07762 0.00000 0.07689 4.43184 R24 4.88074 -0.00210 -0.05288 0.00000 -0.05488 4.82586 R25 5.00127 0.00127 0.03541 0.00000 0.03437 5.03564 R26 4.95203 -0.00067 -0.03479 0.00000 -0.03667 4.91536 R27 4.73815 0.00425 0.01964 0.00000 0.01722 4.75537 R28 2.01921 -0.00176 -0.01414 0.00000 -0.01467 2.00455 R29 2.03317 -0.00011 0.00734 0.00000 0.00619 2.03935 R30 2.59099 -0.01330 -0.06589 0.00000 -0.06698 2.52402 R31 2.02572 -0.00264 -0.01366 0.00000 -0.01422 2.01149 R32 2.61260 -0.00616 -0.02267 0.00000 -0.01714 2.59547 R33 2.03575 0.00018 0.01251 0.00000 0.01350 2.04925 R34 2.02439 -0.00086 -0.00378 0.00000 -0.00345 2.02095 A1 2.04461 -0.00038 -0.01074 0.00000 -0.01083 2.03378 A2 2.12474 0.00053 0.01118 0.00000 0.00846 2.13321 A3 1.98485 0.00235 0.03549 0.00000 0.03604 2.02089 A4 2.15155 0.00121 0.02274 0.00000 0.02351 2.17507 A5 1.14038 0.00442 0.04876 0.00000 0.04922 1.18960 A6 1.15198 0.00498 0.05675 0.00000 0.05705 1.20903 A7 2.11329 -0.00033 -0.00153 0.00000 -0.00201 2.11127 A8 1.06596 -0.00022 -0.00006 0.00000 -0.00034 1.06562 A9 2.17290 -0.00204 -0.02327 0.00000 -0.02344 2.14946 A10 1.46597 -0.00153 -0.02145 0.00000 -0.02156 1.44442 A11 1.52871 0.00290 0.02561 0.00000 0.02529 1.55400 A12 2.11364 0.00145 0.02084 0.00000 0.02086 2.13450 A13 0.92125 -0.00178 -0.01209 0.00000 -0.01219 0.90906 A14 0.94895 -0.00358 -0.03116 0.00000 -0.03014 0.91881 A15 0.87964 -0.00384 -0.03898 0.00000 -0.03891 0.84073 A16 1.26714 -0.00294 -0.02667 0.00000 -0.02624 1.24090 A17 1.00053 -0.00385 -0.03483 0.00000 -0.03412 0.96641 A18 0.76915 -0.00059 -0.00523 0.00000 -0.00539 0.76376 A19 2.05576 0.00016 -0.00232 0.00000 -0.00312 2.05265 A20 2.16845 -0.00171 -0.00178 0.00000 -0.00711 2.16133 A21 1.82879 -0.00615 -0.04951 0.00000 -0.04806 1.78074 A22 2.05842 -0.00582 -0.05123 0.00000 -0.05036 2.00806 A23 2.05756 0.00118 0.00127 0.00000 -0.00139 2.05617 A24 1.24244 0.00160 0.01504 0.00000 0.01442 1.25686 A25 1.96218 -0.00144 -0.02280 0.00000 -0.02140 1.94078 A26 1.67195 0.00077 0.00561 0.00000 0.00605 1.67799 A27 1.26578 0.00092 0.00654 0.00000 0.00689 1.27266 A28 2.05045 -0.00636 -0.08092 0.00000 -0.08328 1.96717 A29 2.27503 -0.00578 -0.07886 0.00000 -0.08068 2.19435 A30 1.02307 -0.00630 -0.04366 0.00000 -0.04257 0.98051 A31 1.12499 -0.00515 -0.03160 0.00000 -0.03053 1.09446 A32 0.90798 -0.00481 -0.04977 0.00000 -0.04712 0.86086 A33 1.13002 -0.00517 -0.03642 0.00000 -0.03582 1.09419 A34 1.03021 -0.00420 -0.02268 0.00000 -0.02220 1.00802 A35 0.86433 -0.00233 -0.01951 0.00000 -0.01897 0.84536 A36 2.11789 0.00212 0.00768 0.00000 0.00636 2.12425 A37 2.12298 -0.00143 0.00765 0.00000 0.00540 2.12838 A38 1.86134 0.00391 0.07317 0.00000 0.07566 1.93701 A39 2.04162 -0.00081 -0.01672 0.00000 -0.01756 2.02406 A40 1.47578 -0.00244 -0.02048 0.00000 -0.02094 1.45484 A41 2.16660 -0.00271 -0.01655 0.00000 -0.01788 2.14873 A42 1.50227 -0.00135 -0.01189 0.00000 -0.01224 1.49003 A43 1.39938 0.00117 0.01113 0.00000 0.00957 1.40896 A44 1.38187 0.00002 0.00840 0.00000 0.00762 1.38949 A45 2.16794 -0.00262 -0.00778 0.00000 -0.00952 2.15843 A46 0.75941 -0.00105 -0.00196 0.00000 -0.00272 0.75668 A47 0.88074 -0.00435 -0.02725 0.00000 -0.02720 0.85353 A48 0.84241 -0.00197 -0.00826 0.00000 -0.00881 0.83361 A49 0.87873 -0.00290 -0.02034 0.00000 -0.02032 0.85842 A50 0.90352 -0.00513 -0.03327 0.00000 -0.03225 0.87127 A51 2.01977 -0.00129 0.00845 0.00000 0.00882 2.02859 A52 0.85673 -0.00467 -0.04108 0.00000 -0.04108 0.81565 A53 1.22348 -0.00358 -0.03037 0.00000 -0.02996 1.19352 A54 0.96613 -0.00517 -0.03586 0.00000 -0.03528 0.93085 A55 2.19177 -0.00196 0.00059 0.00000 0.00102 2.19280 A56 1.05520 -0.00026 -0.00133 0.00000 -0.00185 1.05335 A57 1.50205 0.00484 0.03780 0.00000 0.03857 1.54062 A58 0.72913 -0.00061 -0.00068 0.00000 -0.00048 0.72865 A59 1.20386 0.00231 0.03326 0.00000 0.03366 1.23752 A60 2.11667 -0.00316 -0.02643 0.00000 -0.02639 2.09028 A61 1.43493 0.00174 0.02777 0.00000 0.02899 1.46392 A62 1.22579 0.00320 0.03638 0.00000 0.03625 1.26204 A63 1.44720 -0.00314 -0.02725 0.00000 -0.02736 1.41983 A64 2.05055 0.00146 0.03008 0.00000 0.03124 2.08178 A65 2.04449 -0.00163 -0.01097 0.00000 -0.01083 2.03366 A66 2.11953 -0.00111 0.00076 0.00000 -0.00086 2.11867 A67 2.11888 0.00267 0.00965 0.00000 0.00933 2.12821 A68 1.01319 -0.00565 -0.04561 0.00000 -0.04472 0.96847 A69 1.87362 -0.00406 -0.04788 0.00000 -0.04747 1.82615 A70 0.91635 -0.00388 -0.04726 0.00000 -0.04455 0.87180 A71 1.11730 -0.00511 -0.03978 0.00000 -0.03952 1.07778 A72 2.10110 -0.00403 -0.05195 0.00000 -0.05223 2.04887 A73 1.25400 0.00144 0.01594 0.00000 0.01521 1.26922 A74 1.98475 -0.00119 -0.02005 0.00000 -0.01899 1.96576 A75 1.69254 0.00135 0.01081 0.00000 0.01054 1.70308 A76 1.97705 -0.00819 -0.09315 0.00000 -0.09371 1.88334 A77 2.05945 0.00156 0.00505 0.00000 0.00410 2.06355 A78 2.16871 -0.00202 -0.00126 0.00000 -0.00726 2.16145 A79 2.05334 0.00004 -0.00716 0.00000 -0.01046 2.04289 A80 0.79809 -0.00056 -0.00453 0.00000 -0.00561 0.79248 A81 0.92716 -0.00228 -0.02107 0.00000 -0.02101 0.90615 A82 1.94294 0.00517 0.07436 0.00000 0.07465 2.01758 A83 1.45043 -0.00151 -0.02129 0.00000 -0.02150 1.42893 A84 1.35152 0.00229 0.02885 0.00000 0.02805 1.37957 A85 0.87147 -0.00095 -0.00456 0.00000 -0.00502 0.86645 A86 2.17049 -0.00153 -0.01646 0.00000 -0.01787 2.15262 A87 1.35464 0.00204 0.02526 0.00000 0.02515 1.37979 A88 2.16185 0.00071 0.01677 0.00000 0.01611 2.17796 A89 2.12130 0.00156 0.01451 0.00000 0.01307 2.13438 A90 2.12400 -0.00033 0.00969 0.00000 0.00485 2.12885 A91 2.03665 -0.00159 -0.02666 0.00000 -0.02790 2.00875 D1 0.04627 0.00724 0.09206 0.00000 0.09238 0.13865 D2 3.12929 -0.00029 -0.02512 0.00000 -0.02599 3.10330 D3 1.89175 0.00446 0.06379 0.00000 0.06539 1.95713 D4 1.48351 0.00659 0.08588 0.00000 0.08525 1.56876 D5 -3.13179 0.00116 0.01943 0.00000 0.01861 -3.11318 D6 -0.04876 -0.00637 -0.09775 0.00000 -0.09977 -0.14853 D7 -1.28631 -0.00162 -0.00885 0.00000 -0.00839 -1.29469 D8 -1.69454 0.00051 0.01325 0.00000 0.01148 -1.68306 D9 -2.19284 0.00330 0.04028 0.00000 0.03838 -2.15445 D10 0.89019 -0.00423 -0.07691 0.00000 -0.08000 0.81020 D11 -0.34735 0.00052 0.01200 0.00000 0.01138 -0.33597 D12 -0.75559 0.00265 0.03409 0.00000 0.03125 -0.72434 D13 -1.33816 -0.00013 0.00427 0.00000 0.00267 -1.33549 D14 1.74487 -0.00766 -0.11291 0.00000 -0.11571 1.62916 D15 0.50733 -0.00291 -0.02400 0.00000 -0.02433 0.48299 D16 0.09909 -0.00078 -0.00191 0.00000 -0.00446 0.09462 D17 -2.56106 -0.00045 -0.00312 0.00000 -0.00384 -2.56490 D18 -2.05642 -0.00071 -0.02170 0.00000 -0.02285 -2.07928 D19 -2.12417 0.00141 0.01116 0.00000 0.01015 -2.11403 D20 -1.61954 0.00115 -0.00742 0.00000 -0.00887 -1.62840 D21 -3.09368 0.00002 0.00046 0.00000 -0.00019 -3.09387 D22 -2.58904 -0.00024 -0.01812 0.00000 -0.01920 -2.60825 D23 0.97955 -0.00158 -0.01591 0.00000 -0.01488 0.96467 D24 0.05619 0.00689 0.11211 0.00000 0.11444 0.17063 D25 -3.12674 0.00328 0.02936 0.00000 0.02857 -3.09817 D26 -1.58084 0.00668 0.08880 0.00000 0.08924 -1.49160 D27 3.13917 -0.00068 -0.00519 0.00000 -0.00421 3.13495 D28 -0.04376 -0.00429 -0.08793 0.00000 -0.09009 -0.13385 D29 1.50214 -0.00089 -0.02850 0.00000 -0.02941 1.47272 D30 1.15240 0.00244 0.05322 0.00000 0.05217 1.20457 D31 -2.03053 -0.00117 -0.02952 0.00000 -0.03370 -2.06423 D32 -0.48463 0.00222 0.02991 0.00000 0.02697 -0.45765 D33 1.56459 0.00009 0.02679 0.00000 0.02925 1.59384 D34 -1.61833 -0.00351 -0.05595 0.00000 -0.05662 -1.67496 D35 -0.07244 -0.00012 0.00348 0.00000 0.00405 -0.06838 D36 1.64605 -0.00054 -0.00007 0.00000 -0.00023 1.64582 D37 2.59797 0.00207 0.02149 0.00000 0.02229 2.62026 D38 2.05754 0.00233 0.02185 0.00000 0.02199 2.07953 D39 2.13775 -0.00175 -0.01716 0.00000 -0.01763 2.12012 D40 3.08966 0.00087 0.00439 0.00000 0.00489 3.09455 D41 2.54923 0.00113 0.00475 0.00000 0.00459 2.55382 D42 2.58735 -0.00078 -0.01180 0.00000 -0.01186 2.57549 D43 -2.74392 0.00183 0.00976 0.00000 0.01066 -2.73326 D44 2.99883 0.00210 0.01012 0.00000 0.01036 3.00919 D45 2.44117 0.00097 0.00578 0.00000 0.00493 2.44610 D46 3.13944 -0.00025 -0.00288 0.00000 -0.00265 3.13679 D47 3.14135 -0.00090 -0.00313 0.00000 -0.00336 3.13799 D48 -2.44356 -0.00212 -0.01179 0.00000 -0.01094 -2.45450 D49 1.76387 0.00031 -0.01757 0.00000 -0.01754 1.74633 D50 2.46215 -0.00091 -0.02623 0.00000 -0.02513 2.43702 D51 1.55421 0.00007 0.00210 0.00000 0.00242 1.55663 D52 2.59062 0.00088 0.00890 0.00000 0.00785 2.59846 D53 2.14420 -0.00085 -0.00977 0.00000 -0.01106 2.13314 D54 -2.53604 -0.00109 -0.03445 0.00000 -0.03291 -2.56896 D55 -1.49963 -0.00028 -0.02765 0.00000 -0.02748 -1.52712 D56 -1.94605 -0.00201 -0.04632 0.00000 -0.04639 -1.99245 D57 -3.08689 0.00018 0.00004 0.00000 -0.00060 -3.08749 D58 -2.05048 0.00099 0.00685 0.00000 0.00483 -2.04565 D59 -2.49690 -0.00074 -0.01183 0.00000 -0.01408 -2.51098 D60 2.70663 -0.00019 0.00478 0.00000 0.00371 2.71034 D61 -2.54015 0.00062 0.01158 0.00000 0.00914 -2.53101 D62 -2.98657 -0.00111 -0.00709 0.00000 -0.00977 -2.99634 D63 -0.90357 -0.00101 -0.01470 0.00000 -0.01632 -0.91989 D64 -1.87004 -0.00282 -0.03787 0.00000 -0.03702 -1.90706 D65 -1.69200 -0.00084 -0.00471 0.00000 -0.00406 -1.69605 D66 -1.19232 -0.00061 -0.01126 0.00000 -0.01000 -1.20233 D67 -0.04263 -0.00152 -0.01266 0.00000 -0.01316 -0.05579 D68 -2.20969 0.00122 0.03220 0.00000 0.03025 -2.17943 D69 2.49313 0.00201 0.02781 0.00000 0.02942 2.52255 D70 2.99280 0.00224 0.02126 0.00000 0.02347 3.01627 D71 -2.14069 0.00133 0.01986 0.00000 0.02031 -2.12037 D72 1.97544 0.00407 0.06472 0.00000 0.06373 2.03917 D73 3.08709 0.00114 0.01165 0.00000 0.01276 3.09985 D74 -2.69642 0.00138 0.00510 0.00000 0.00681 -2.68961 D75 -1.54672 0.00047 0.00370 0.00000 0.00365 -1.54307 D76 2.56940 0.00321 0.04856 0.00000 0.04707 2.61647 D77 2.06768 -0.00055 -0.00370 0.00000 -0.00197 2.06571 D78 2.56735 -0.00032 -0.01025 0.00000 -0.00792 2.55943 D79 -2.56614 -0.00122 -0.01165 0.00000 -0.01108 -2.57721 D80 1.54999 0.00151 0.03321 0.00000 0.03234 1.58233 D81 0.33635 -0.00180 -0.01122 0.00000 -0.01037 0.32598 D82 0.76034 -0.00383 -0.03720 0.00000 -0.03393 0.72640 D83 2.23372 -0.00310 -0.03892 0.00000 -0.03819 2.19553 D84 -0.84388 0.00473 0.08902 0.00000 0.09072 -0.75315 D85 -0.89290 0.00244 0.02513 0.00000 0.02433 -0.86857 D86 -0.46891 0.00041 -0.00085 0.00000 0.00077 -0.46814 D87 1.00447 0.00114 -0.00257 0.00000 -0.00348 1.00099 D88 -2.07313 0.00898 0.12537 0.00000 0.12543 -1.94770 D89 -0.48918 0.00184 0.02230 0.00000 0.02233 -0.46685 D90 -0.06519 -0.00019 -0.00368 0.00000 -0.00123 -0.06642 D91 1.40819 0.00054 -0.00540 0.00000 -0.00549 1.40271 D92 -1.66940 0.00838 0.12254 0.00000 0.12342 -1.54598 D93 -1.93086 -0.00247 -0.03975 0.00000 -0.04073 -1.97159 D94 -1.50687 -0.00451 -0.06573 0.00000 -0.06429 -1.57117 D95 -0.03349 -0.00378 -0.06745 0.00000 -0.06855 -0.10204 D96 -3.11109 0.00406 0.06049 0.00000 0.06036 -3.05072 D97 1.23704 0.00037 0.01317 0.00000 0.01375 1.25079 D98 1.66103 -0.00167 -0.01281 0.00000 -0.00981 1.65122 D99 3.13441 -0.00094 -0.01453 0.00000 -0.01407 3.12035 D100 0.05682 0.00690 0.11341 0.00000 0.11484 0.17166 D101 0.47544 -0.00218 -0.02892 0.00000 -0.02613 0.44931 D102 -1.18382 -0.00435 -0.05620 0.00000 -0.05524 -1.23906 D103 2.01283 0.00364 0.05383 0.00000 0.05794 2.07076 D104 1.59848 -0.00570 -0.09456 0.00000 -0.09557 1.50291 D105 -0.06078 -0.00786 -0.12184 0.00000 -0.12468 -0.18546 D106 3.13586 0.00012 -0.01181 0.00000 -0.01150 3.12436 D107 -1.47932 0.00206 0.03297 0.00000 0.03145 -1.44788 D108 -3.13858 -0.00010 0.00569 0.00000 0.00233 -3.13625 D109 0.05806 0.00788 0.11572 0.00000 0.11551 0.17357 Item Value Threshold Converged? Maximum Force 0.018713 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.118773 0.001800 NO RMS Displacement 0.024994 0.001200 NO Predicted change in Energy=-3.316291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111488 -0.284901 0.586517 2 1 0 -0.777361 -0.522221 1.113319 3 1 0 -0.006159 0.040175 -0.433662 4 6 0 1.338680 -0.265464 1.195578 5 1 0 1.398553 -0.623958 2.198029 6 6 0 2.478379 -0.013542 0.557454 7 1 0 2.491384 0.346741 -0.464017 8 1 0 3.424307 -0.044418 1.055177 9 6 0 2.466860 -2.183474 0.138569 10 1 0 3.349656 -1.965367 -0.407611 11 1 0 2.598625 -2.491157 1.164530 12 6 0 1.265376 -2.164233 -0.444552 13 1 0 1.200666 -1.831576 -1.453600 14 6 0 0.083337 -2.336615 0.233287 15 1 0 0.050361 -2.667595 1.265431 16 1 0 -0.863899 -2.300203 -0.261805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060139 0.000000 3 H 1.077163 1.817745 0.000000 4 C 1.370159 2.133148 2.134579 0.000000 5 H 2.090088 2.433423 3.056155 1.066307 0.000000 6 C 2.382573 3.341794 2.675467 1.330255 2.056725 7 H 2.677032 3.731995 2.516471 2.111345 3.036944 8 H 3.354437 4.229149 3.740575 2.102003 2.397010 9 C 3.058270 3.772913 3.374594 2.463497 2.795486 10 H 3.781269 4.629058 3.909523 3.082841 3.520730 11 H 3.374539 3.908531 3.968218 2.557759 2.448412 12 C 2.434430 3.048925 2.544865 2.510124 3.061603 13 H 2.782191 3.495150 2.449520 3.080567 3.851219 14 C 2.082089 2.192552 2.470215 2.606061 2.919451 15 H 2.478284 2.304537 3.197207 2.726697 2.619887 16 H 2.394258 2.249372 2.498524 3.333989 3.738886 6 7 8 9 10 6 C 0.000000 7 H 1.083226 0.000000 8 H 1.069328 1.825186 0.000000 9 C 2.210023 2.601096 2.516433 0.000000 10 H 2.345228 2.466912 2.415650 1.060761 0.000000 11 H 2.553737 3.273734 2.584615 1.079179 1.819927 12 C 2.664745 2.794364 3.376950 1.335651 2.094072 13 H 2.997021 2.718509 3.799010 2.064481 2.393774 14 C 3.352309 3.672237 4.134217 2.390315 3.349241 15 H 3.666128 4.246859 4.278875 2.709918 3.765308 16 H 4.131685 4.278449 5.021127 3.356766 4.229353 11 12 13 14 15 11 H 0.000000 12 C 2.115083 0.000000 13 H 3.040385 1.064437 0.000000 14 C 2.686591 1.373461 2.085444 0.000000 15 H 2.556357 2.157238 3.068429 1.084415 0.000000 16 H 3.749662 2.141424 2.429489 1.069438 1.817498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326605 -1.456428 0.235577 2 1 0 -1.057673 -2.020931 -0.284779 3 1 0 -0.423061 -1.416286 1.307661 4 6 0 0.759238 -0.908781 -0.395582 5 1 0 0.787321 -0.955460 -1.460497 6 6 0 1.672667 -0.160579 0.217133 7 1 0 1.698696 -0.063278 1.295666 8 1 0 2.487797 0.284398 -0.312981 9 6 0 0.287971 1.503394 -0.227847 10 1 0 0.999093 2.084182 0.303382 11 1 0 0.406920 1.457855 -1.299484 12 6 0 -0.749734 0.935800 0.392612 13 1 0 -0.798278 0.999898 1.454008 14 6 0 -1.640960 0.091724 -0.223545 15 1 0 -1.662984 -0.042297 -1.299421 16 1 0 -2.453293 -0.358858 0.306350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8516549 4.1117604 2.6352120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.4982115064 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) = -231.568005679 A.U. after 14 cycles Convg = 0.6039D-08 -V/T = 1.9994 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 -0.015159091 -0.033901565 -0.006833880 2 1 -0.009801356 0.020505053 0.011984338 3 1 -0.001341270 0.007229118 0.006070373 4 6 -0.018009619 0.060398252 0.042245674 5 1 -0.001071534 0.001268297 0.008445220 6 6 0.018009485 -0.001752348 -0.012179661 7 1 -0.000451801 0.000232861 0.007655505 8 1 0.001582610 0.003851256 0.002478022 9 6 0.017402244 0.000605172 0.002499694 10 1 0.008979075 -0.009470428 -0.007134019 11 1 0.000711257 -0.003970954 -0.006770321 12 6 0.003562414 -0.065902314 -0.034371474 13 1 -0.000500964 -0.001218268 -0.009603447 14 6 -0.006983333 0.036743969 0.010939614 15 1 0.003536630 -0.004890635 -0.009854815 16 1 -0.000464746 -0.009727463 -0.005570824 ------------------------------------------------------------------- Cartesian Forces: Max 0.065902314 RMS 0.018578638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013699324 RMS 0.003202847 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.661 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.11188. Iteration 1 RMS(Cart)= 0.02703487 RMS(Int)= 0.00331582 Iteration 2 RMS(Cart)= 0.00142696 RMS(Int)= 0.00214247 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00214247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00214247 Iteration 1 RMS(Cart)= 0.00008372 RMS(Int)= 0.00035997 Iteration 2 RMS(Cart)= 0.00006786 RMS(Int)= 0.00038662 Iteration 3 RMS(Cart)= 0.00005500 RMS(Int)= 0.00044137 Iteration 4 RMS(Cart)= 0.00004457 RMS(Int)= 0.00050074 Iteration 5 RMS(Cart)= 0.00003612 RMS(Int)= 0.00055558 Iteration 6 RMS(Cart)= 0.00002928 RMS(Int)= 0.00060324 Iteration 7 RMS(Cart)= 0.00002373 RMS(Int)= 0.00064350 Iteration 8 RMS(Cart)= 0.00001923 RMS(Int)= 0.00067702 Iteration 9 RMS(Cart)= 0.00001558 RMS(Int)= 0.00070467 Iteration 10 RMS(Cart)= 0.00001263 RMS(Int)= 0.00072737 Iteration 11 RMS(Cart)= 0.00001023 RMS(Int)= 0.00074594 Iteration 12 RMS(Cart)= 0.00000829 RMS(Int)= 0.00076110 Iteration 13 RMS(Cart)= 0.00000672 RMS(Int)= 0.00077344 Iteration 14 RMS(Cart)= 0.00000545 RMS(Int)= 0.00078349 Iteration 15 RMS(Cart)= 0.00000442 RMS(Int)= 0.00079166 Iteration 16 RMS(Cart)= 0.00000358 RMS(Int)= 0.00079829 Iteration 17 RMS(Cart)= 0.00000290 RMS(Int)= 0.00080368 Iteration 18 RMS(Cart)= 0.00000235 RMS(Int)= 0.00080805 Iteration 19 RMS(Cart)= 0.00000190 RMS(Int)= 0.00081160 Iteration 20 RMS(Cart)= 0.00000154 RMS(Int)= 0.00081448 Iteration 21 RMS(Cart)= 0.00000125 RMS(Int)= 0.00081682 Iteration 22 RMS(Cart)= 0.00000101 RMS(Int)= 0.00081871 Iteration 23 RMS(Cart)= 0.00000082 RMS(Int)= 0.00082025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00337 0.00565 -0.01679 0.00000 -0.01583 1.98754 R2 2.03554 -0.00131 0.00385 0.00000 0.00147 2.03702 R3 2.58922 0.01011 -0.02584 0.00000 -0.02602 2.56321 R4 4.60041 0.00879 0.21234 0.00000 0.20982 4.81022 R5 5.25758 0.01010 0.18987 0.00000 0.18759 5.44517 R6 3.93458 -0.00348 0.00000 0.00000 0.00000 3.93457 R7 4.68328 -0.00322 -0.03783 0.00000 -0.04031 4.64297 R8 4.52449 0.00048 0.05432 0.00000 0.05209 4.57658 R9 4.14332 0.00658 0.13096 0.00000 0.12861 4.27193 R10 4.80910 0.00675 0.15637 0.00000 0.15605 4.96515 R11 4.66803 -0.00241 -0.05514 0.00000 -0.05827 4.60976 R12 2.01503 0.00139 -0.01312 0.00000 -0.01351 2.00151 R13 2.51382 0.01370 -0.08051 0.00000 -0.07479 2.43902 R14 4.65534 0.01151 0.18387 0.00000 0.18108 4.83641 R15 4.83346 0.00644 0.13209 0.00000 0.13005 4.96352 R16 4.74345 0.01301 0.28162 0.00000 0.27701 5.02046 R17 4.92474 0.00457 0.04847 0.00000 0.04633 4.97107 R18 5.15271 0.00118 0.03491 0.00000 0.03305 5.18577 R19 5.28270 0.01086 0.16879 0.00000 0.16628 5.44898 R20 2.04700 -0.00532 0.01332 0.00000 0.01450 2.06150 R21 2.02074 0.00151 -0.00398 0.00000 -0.00341 2.01733 R22 4.17634 0.00201 0.00000 0.00000 0.00000 4.17634 R23 4.43184 0.00541 0.08550 0.00000 0.08389 4.51573 R24 4.82586 -0.00013 -0.06101 0.00000 -0.06364 4.76222 R25 5.03564 0.01128 0.03821 0.00000 0.03742 5.07306 R26 4.91536 -0.00059 -0.04077 0.00000 -0.04378 4.87158 R27 4.75537 0.00213 0.01915 0.00000 0.01520 4.77057 R28 2.00455 0.00670 -0.01631 0.00000 -0.01711 1.98743 R29 2.03935 -0.00369 0.00688 0.00000 0.00540 2.04475 R30 2.52402 0.01210 -0.07447 0.00000 -0.07544 2.44858 R31 2.01149 0.00345 -0.01581 0.00000 -0.01651 1.99499 R32 2.59547 0.00422 -0.01905 0.00000 -0.01024 2.58523 R33 2.04925 -0.00358 0.01501 0.00000 0.01655 2.06580 R34 2.02095 0.00242 -0.00383 0.00000 -0.00334 2.01761 A1 2.03378 0.00187 -0.01205 0.00000 -0.01214 2.02163 A2 2.13321 -0.00053 0.00941 0.00000 0.00499 2.13820 A3 2.02089 0.00405 0.04008 0.00000 0.04079 2.06169 A4 2.17507 0.00323 0.02614 0.00000 0.02732 2.20238 A5 1.18960 0.00483 0.05473 0.00000 0.05545 1.24505 A6 1.20903 0.00371 0.06343 0.00000 0.06388 1.27291 A7 2.11127 -0.00191 -0.00224 0.00000 -0.00303 2.10824 A8 1.06562 -0.00040 -0.00037 0.00000 -0.00082 1.06480 A9 2.14946 0.00057 -0.02606 0.00000 -0.02630 2.12316 A10 1.44442 0.00112 -0.02397 0.00000 -0.02408 1.42034 A11 1.55400 0.00126 0.02812 0.00000 0.02766 1.58166 A12 2.13450 0.00119 0.02319 0.00000 0.02313 2.15762 A13 0.90906 -0.00101 -0.01355 0.00000 -0.01377 0.89529 A14 0.91881 0.00020 -0.03351 0.00000 -0.03222 0.88659 A15 0.84073 -0.00040 -0.04326 0.00000 -0.04309 0.79764 A16 1.24090 -0.00120 -0.02917 0.00000 -0.02850 1.21240 A17 0.96641 -0.00051 -0.03794 0.00000 -0.03689 0.92952 A18 0.76376 0.00057 -0.00599 0.00000 -0.00626 0.75750 A19 2.05265 0.00097 -0.00346 0.00000 -0.00479 2.04786 A20 2.16133 0.00015 -0.00791 0.00000 -0.01686 2.14447 A21 1.78074 -0.00058 -0.05343 0.00000 -0.05147 1.72927 A22 2.00806 -0.00184 -0.05600 0.00000 -0.05482 1.95324 A23 2.05617 -0.00185 -0.00155 0.00000 -0.00575 2.05041 A24 1.25686 0.00118 0.01604 0.00000 0.01511 1.27197 A25 1.94078 0.00055 -0.02380 0.00000 -0.02199 1.91879 A26 1.67799 0.00154 0.00672 0.00000 0.00714 1.68514 A27 1.27266 0.00235 0.00766 0.00000 0.00797 1.28063 A28 1.96717 -0.00212 -0.09260 0.00000 -0.09648 1.87069 A29 2.19435 -0.00376 -0.08971 0.00000 -0.09288 2.10148 A30 0.98051 0.00159 -0.04733 0.00000 -0.04577 0.93474 A31 1.09446 -0.00003 -0.03395 0.00000 -0.03240 1.06206 A32 0.86086 -0.00061 -0.05239 0.00000 -0.04873 0.81213 A33 1.09419 0.00074 -0.03983 0.00000 -0.03900 1.05520 A34 1.00802 0.00031 -0.02468 0.00000 -0.02401 0.98400 A35 0.84536 -0.00151 -0.02110 0.00000 -0.02035 0.82501 A36 2.12425 -0.00127 0.00707 0.00000 0.00473 2.12897 A37 2.12838 0.00042 0.00600 0.00000 0.00192 2.13030 A38 1.93701 0.00273 0.08413 0.00000 0.08832 2.02532 A39 2.02406 0.00064 -0.01952 0.00000 -0.02067 2.00339 A40 1.45484 0.00009 -0.02328 0.00000 -0.02396 1.43089 A41 2.14873 -0.00039 -0.01988 0.00000 -0.02189 2.12683 A42 1.49003 -0.00057 -0.01361 0.00000 -0.01417 1.47586 A43 1.40896 -0.00098 0.01065 0.00000 0.00815 1.41711 A44 1.38949 0.00087 0.00847 0.00000 0.00702 1.39651 A45 2.15843 0.00117 -0.01058 0.00000 -0.01343 2.14499 A46 0.75668 0.00056 -0.00303 0.00000 -0.00417 0.75252 A47 0.85353 0.00234 -0.03025 0.00000 -0.03012 0.82342 A48 0.83361 0.00008 -0.00979 0.00000 -0.01066 0.82294 A49 0.85842 0.00059 -0.02259 0.00000 -0.02259 0.83582 A50 0.87127 0.00200 -0.03586 0.00000 -0.03441 0.83686 A51 2.02859 0.00268 0.00980 0.00000 0.01014 2.03873 A52 0.81565 0.00100 -0.04567 0.00000 -0.04560 0.77005 A53 1.19352 -0.00038 -0.03331 0.00000 -0.03270 1.16082 A54 0.93085 0.00139 -0.03923 0.00000 -0.03834 0.89251 A55 2.19280 0.00172 0.00114 0.00000 0.00166 2.19446 A56 1.05335 -0.00104 -0.00206 0.00000 -0.00291 1.05043 A57 1.54062 -0.00029 0.04289 0.00000 0.04432 1.58494 A58 0.72865 -0.00066 -0.00053 0.00000 -0.00021 0.72844 A59 1.23752 0.00163 0.03742 0.00000 0.03789 1.27541 A60 2.09028 -0.00101 -0.02935 0.00000 -0.02932 2.06096 A61 1.46392 0.00153 0.03223 0.00000 0.03451 1.49843 A62 1.26204 0.00033 0.04030 0.00000 0.03996 1.30200 A63 1.41983 0.00051 -0.03042 0.00000 -0.03060 1.38923 A64 2.08178 0.00145 0.03473 0.00000 0.03690 2.11869 A65 2.03366 0.00117 -0.01205 0.00000 -0.01169 2.02197 A66 2.11867 0.00093 -0.00096 0.00000 -0.00361 2.11506 A67 2.12821 -0.00223 0.01038 0.00000 0.00964 2.13784 A68 0.96847 0.00275 -0.04972 0.00000 -0.04853 0.91994 A69 1.82615 -0.00015 -0.05278 0.00000 -0.05276 1.77339 A70 0.87180 -0.00055 -0.04953 0.00000 -0.04579 0.82601 A71 1.07778 0.00141 -0.04394 0.00000 -0.04357 1.03421 A72 2.04887 -0.00144 -0.05807 0.00000 -0.05896 1.98991 A73 1.26922 0.00104 0.01691 0.00000 0.01577 1.28499 A74 1.96576 0.00114 -0.02111 0.00000 -0.01989 1.94587 A75 1.70308 0.00141 0.01172 0.00000 0.01096 1.71404 A76 1.88334 -0.00161 -0.10420 0.00000 -0.10501 1.77833 A77 2.06355 0.00111 0.00456 0.00000 0.00262 2.06617 A78 2.16145 -0.00034 -0.00807 0.00000 -0.01801 2.14344 A79 2.04289 -0.00148 -0.01163 0.00000 -0.01613 2.02676 A80 0.79248 0.00131 -0.00624 0.00000 -0.00787 0.78461 A81 0.90615 0.00222 -0.02336 0.00000 -0.02320 0.88295 A82 2.01758 0.00528 0.08300 0.00000 0.08340 2.10098 A83 1.42893 0.00128 -0.02391 0.00000 -0.02410 1.40483 A84 1.37957 0.00096 0.03119 0.00000 0.03018 1.40975 A85 0.86645 0.00106 -0.00558 0.00000 -0.00628 0.86017 A86 2.15262 0.00130 -0.01986 0.00000 -0.02198 2.13064 A87 1.37979 0.00194 0.02797 0.00000 0.02789 1.40768 A88 2.17796 0.00315 0.01791 0.00000 0.01705 2.19502 A89 2.13438 -0.00250 0.01453 0.00000 0.01203 2.14640 A90 2.12885 -0.00072 0.00539 0.00000 -0.00267 2.12618 A91 2.00875 0.00209 -0.03102 0.00000 -0.03264 1.97611 D1 0.13865 0.00571 0.10272 0.00000 0.10306 0.24171 D2 3.10330 0.00065 -0.02890 0.00000 -0.02967 3.07363 D3 1.95713 0.00539 0.07270 0.00000 0.07484 2.03197 D4 1.56876 0.00666 0.09479 0.00000 0.09389 1.66266 D5 -3.11318 -0.00052 0.02069 0.00000 0.01961 -3.09357 D6 -0.14853 -0.00558 -0.11093 0.00000 -0.11313 -0.26166 D7 -1.29469 -0.00083 -0.00933 0.00000 -0.00862 -1.30331 D8 -1.68306 0.00043 0.01277 0.00000 0.01044 -1.67263 D9 -2.15445 0.00076 0.04268 0.00000 0.03997 -2.11448 D10 0.81020 -0.00430 -0.08894 0.00000 -0.09277 0.71743 D11 -0.33597 0.00045 0.01266 0.00000 0.01174 -0.32422 D12 -0.72434 0.00171 0.03475 0.00000 0.03080 -0.69354 D13 -1.33549 0.00046 0.00296 0.00000 0.00057 -1.33492 D14 1.62916 -0.00460 -0.12866 0.00000 -0.13216 1.49700 D15 0.48299 0.00014 -0.02705 0.00000 -0.02765 0.45534 D16 0.09462 0.00141 -0.00496 0.00000 -0.00860 0.08603 D17 -2.56490 0.00064 -0.00427 0.00000 -0.00528 -2.57018 D18 -2.07928 -0.00001 -0.02541 0.00000 -0.02745 -2.10673 D19 -2.11403 0.00111 0.01128 0.00000 0.01005 -2.10398 D20 -1.62840 0.00047 -0.00986 0.00000 -0.01212 -1.64053 D21 -3.09387 0.00003 -0.00021 0.00000 -0.00106 -3.09493 D22 -2.60825 -0.00061 -0.02135 0.00000 -0.02323 -2.63148 D23 0.96467 -0.00351 -0.01655 0.00000 -0.01529 0.94938 D24 0.17063 0.00472 0.12724 0.00000 0.13004 0.30067 D25 -3.09817 0.00270 0.03176 0.00000 0.02962 -3.06854 D26 -1.49160 0.00338 0.09922 0.00000 0.09903 -1.39257 D27 3.13495 -0.00008 -0.00469 0.00000 -0.00279 3.13216 D28 -0.13385 -0.00211 -0.10017 0.00000 -0.10321 -0.23705 D29 1.47272 -0.00142 -0.03270 0.00000 -0.03380 1.43892 D30 1.20457 0.00064 0.05801 0.00000 0.05687 1.26144 D31 -2.06423 -0.00139 -0.03747 0.00000 -0.04354 -2.10777 D32 -0.45765 -0.00070 0.02999 0.00000 0.02586 -0.43179 D33 1.59384 -0.00001 0.03252 0.00000 0.03627 1.63012 D34 -1.67496 -0.00204 -0.06296 0.00000 -0.06414 -1.73910 D35 -0.06838 -0.00135 0.00451 0.00000 0.00526 -0.06312 D36 1.64582 0.00191 -0.00026 0.00000 -0.00048 1.64534 D37 2.62026 -0.00021 0.02478 0.00000 0.02629 2.64655 D38 2.07953 0.00076 0.02445 0.00000 0.02484 2.10437 D39 2.12012 0.00054 -0.01960 0.00000 -0.02042 2.09970 D40 3.09455 -0.00158 0.00544 0.00000 0.00635 3.10090 D41 2.55382 -0.00061 0.00510 0.00000 0.00490 2.55872 D42 2.57549 -0.00022 -0.01319 0.00000 -0.01338 2.56211 D43 -2.73326 -0.00234 0.01186 0.00000 0.01338 -2.71987 D44 3.00919 -0.00137 0.01152 0.00000 0.01194 3.02113 D45 2.44610 0.00036 0.00549 0.00000 0.00430 2.45040 D46 3.13679 -0.00042 -0.00294 0.00000 -0.00244 3.13436 D47 3.13799 0.00086 -0.00374 0.00000 -0.00410 3.13390 D48 -2.45450 0.00007 -0.01217 0.00000 -0.01083 -2.46533 D49 1.74633 -0.00114 -0.01951 0.00000 -0.01952 1.72681 D50 2.43702 -0.00192 -0.02794 0.00000 -0.02626 2.41077 D51 1.55663 0.00054 0.00269 0.00000 0.00321 1.55983 D52 2.59846 0.00073 0.00872 0.00000 0.00714 2.60560 D53 2.13314 0.00082 -0.01230 0.00000 -0.01408 2.11906 D54 -2.56896 -0.00158 -0.03660 0.00000 -0.03478 -2.60373 D55 -1.52712 -0.00139 -0.03056 0.00000 -0.03085 -1.55797 D56 -1.99245 -0.00130 -0.05158 0.00000 -0.05207 -2.04451 D57 -3.08749 -0.00070 -0.00067 0.00000 -0.00153 -3.08902 D58 -2.04565 -0.00051 0.00537 0.00000 0.00240 -2.04325 D59 -2.51098 -0.00042 -0.01566 0.00000 -0.01882 -2.52980 D60 2.71034 0.00125 0.00413 0.00000 0.00255 2.71289 D61 -2.53101 0.00144 0.01016 0.00000 0.00648 -2.52453 D62 -2.99634 0.00153 -0.01086 0.00000 -0.01474 -3.01108 D63 -0.91989 0.00285 -0.01815 0.00000 -0.02049 -0.94039 D64 -1.90706 -0.00216 -0.04116 0.00000 -0.04030 -1.94735 D65 -1.69605 -0.00006 -0.00451 0.00000 -0.00347 -1.69952 D66 -1.20233 -0.00149 -0.01112 0.00000 -0.00910 -1.21143 D67 -0.05579 -0.00061 -0.01464 0.00000 -0.01523 -0.07102 D68 -2.17943 0.00095 0.03364 0.00000 0.03124 -2.14819 D69 2.52255 -0.00075 0.03271 0.00000 0.03477 2.55732 D70 3.01627 -0.00218 0.02610 0.00000 0.02914 3.04541 D71 -2.12037 -0.00130 0.02258 0.00000 0.02301 -2.09736 D72 2.03917 0.00027 0.07086 0.00000 0.06948 2.10865 D73 3.09985 -0.00065 0.01419 0.00000 0.01593 3.11579 D74 -2.68961 -0.00208 0.00757 0.00000 0.01031 -2.67930 D75 -1.54307 -0.00120 0.00406 0.00000 0.00418 -1.53889 D76 2.61647 0.00037 0.05233 0.00000 0.05065 2.66712 D77 2.06571 -0.00015 -0.00219 0.00000 0.00039 2.06611 D78 2.55943 -0.00158 -0.00880 0.00000 -0.00523 2.55420 D79 -2.57721 -0.00070 -0.01231 0.00000 -0.01136 -2.58857 D80 1.58233 0.00086 0.03596 0.00000 0.03511 1.61744 D81 0.32598 -0.00050 -0.01153 0.00000 -0.01010 0.31588 D82 0.72640 -0.00103 -0.03773 0.00000 -0.03298 0.69343 D83 2.19553 0.00007 -0.04246 0.00000 -0.04164 2.15389 D84 -0.75315 0.00466 0.10087 0.00000 0.10225 -0.65091 D85 -0.86857 -0.00016 0.02706 0.00000 0.02593 -0.84263 D86 -0.46814 -0.00069 0.00086 0.00000 0.00305 -0.46509 D87 1.00099 0.00041 -0.00387 0.00000 -0.00561 0.99537 D88 -1.94770 0.00500 0.13946 0.00000 0.13828 -1.80942 D89 -0.46685 -0.00120 0.02483 0.00000 0.02514 -0.44171 D90 -0.06642 -0.00172 -0.00137 0.00000 0.00226 -0.06417 D91 1.40271 -0.00063 -0.00610 0.00000 -0.00641 1.39630 D92 -1.54598 0.00397 0.13723 0.00000 0.13748 -1.40850 D93 -1.97159 -0.00293 -0.04529 0.00000 -0.04658 -2.01818 D94 -1.57117 -0.00346 -0.07149 0.00000 -0.06947 -1.64063 D95 -0.10204 -0.00236 -0.07622 0.00000 -0.07813 -0.18017 D96 -3.05072 0.00223 0.06711 0.00000 0.06576 -2.98496 D97 1.25079 -0.00094 0.01529 0.00000 0.01654 1.26733 D98 1.65122 -0.00146 -0.01091 0.00000 -0.00634 1.64488 D99 3.12035 -0.00037 -0.01564 0.00000 -0.01501 3.10534 D100 0.17166 0.00423 0.12769 0.00000 0.12888 0.30054 D101 0.44931 0.00127 -0.02905 0.00000 -0.02521 0.42411 D102 -1.23906 -0.00266 -0.06142 0.00000 -0.06032 -1.29938 D103 2.07076 0.00556 0.06442 0.00000 0.06964 2.14041 D104 1.50291 -0.00295 -0.10626 0.00000 -0.10676 1.39615 D105 -0.18546 -0.00689 -0.13863 0.00000 -0.14187 -0.32733 D106 3.12436 0.00133 -0.01279 0.00000 -0.01192 3.11245 D107 -1.44788 0.00133 0.03496 0.00000 0.03220 -1.41568 D108 -3.13625 -0.00261 0.00259 0.00000 -0.00291 -3.13916 D109 0.17357 0.00562 0.12844 0.00000 0.12705 0.30062 Item Value Threshold Converged? Maximum Force 0.013472 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.129610 0.001800 NO RMS Displacement 0.027972 0.001200 NO Predicted change in Energy=-1.341742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115216 -0.268394 0.619859 2 1 0 -0.775036 -0.458942 1.146493 3 1 0 -0.003103 0.046133 -0.404365 4 6 0 1.324010 -0.201620 1.231541 5 1 0 1.387740 -0.566397 2.223855 6 6 0 2.428847 -0.040996 0.583945 7 1 0 2.448164 0.322027 -0.444597 8 1 0 3.378533 -0.055658 1.071271 9 6 0 2.459433 -2.197434 0.101206 10 1 0 3.336913 -1.998189 -0.443231 11 1 0 2.600984 -2.494725 1.131925 12 6 0 1.302273 -2.232820 -0.480730 13 1 0 1.232056 -1.896437 -1.478940 14 6 0 0.125717 -2.310314 0.212997 15 1 0 0.068930 -2.641882 1.253124 16 1 0 -0.820427 -2.312158 -0.281708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.051760 0.000000 3 H 1.077943 1.804478 0.000000 4 C 1.356391 2.116469 2.121037 0.000000 5 H 2.069040 2.418647 3.035980 1.059156 0.000000 6 C 2.325056 3.279634 2.626543 1.290676 2.012275 7 H 2.631409 3.678382 2.467073 2.085033 3.005733 8 H 3.301252 4.173778 3.690979 2.065927 2.356387 9 C 3.079862 3.817953 3.369463 2.559319 2.883478 10 H 3.808108 4.669543 3.916181 3.175579 3.600368 11 H 3.376064 3.942352 3.949357 2.626579 2.526405 12 C 2.545461 3.179577 2.627444 2.656712 3.177900 13 H 2.881460 3.603846 2.540454 3.198056 3.937503 14 C 2.082087 2.260608 2.439379 2.630576 2.945759 15 H 2.456952 2.342835 3.158779 2.744189 2.643713 16 H 2.421822 2.340135 2.498919 3.367922 3.768491 6 7 8 9 10 6 C 0.000000 7 H 1.090897 0.000000 8 H 1.067523 1.818264 0.000000 9 C 2.210023 2.577928 2.524476 0.000000 10 H 2.389620 2.484608 2.463509 1.051704 0.000000 11 H 2.520060 3.231542 2.560724 1.082035 1.808108 12 C 2.684547 2.800288 3.385202 1.295732 2.048467 13 H 3.021666 2.733197 3.807808 2.023342 2.348078 14 C 3.254507 3.571471 4.049805 2.339117 3.292391 15 H 3.575139 4.162664 4.204177 2.690531 3.737871 16 H 4.057747 4.201089 4.955159 3.304128 4.172307 11 12 13 14 15 11 H 0.000000 12 C 2.087080 0.000000 13 H 3.008077 1.055701 0.000000 14 C 2.646769 1.368045 2.063475 0.000000 15 H 2.539222 2.166730 3.061490 1.093173 0.000000 16 H 3.706446 2.133485 2.412233 1.067672 1.804268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145567 -1.497266 0.246648 2 1 0 -0.332103 -2.290507 -0.252150 3 1 0 0.002897 -1.460056 1.314460 4 6 0 1.059774 -0.699756 -0.359982 5 1 0 1.123427 -0.748900 -1.416080 6 6 0 1.595998 0.319747 0.222188 7 1 0 1.565877 0.448727 1.305014 8 1 0 2.264630 0.976922 -0.288360 9 6 0 -0.199039 1.525089 -0.235189 10 1 0 0.272684 2.308534 0.284208 11 1 0 -0.028146 1.496957 -1.303274 12 6 0 -1.051079 0.746808 0.354069 13 1 0 -1.142056 0.805985 1.404177 14 6 0 -1.548749 -0.385338 -0.230839 15 1 0 -1.511615 -0.563853 -1.308698 16 1 0 -2.230429 -1.029511 0.279335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8457210 4.0997675 2.6080801 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0000018633 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) = -231.581089410 A.U. after 14 cycles Convg = 0.3764D-08 -V/T = 1.9982 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 -0.031886131 -0.042227110 -0.027996261 2 1 -0.015586028 0.015916798 0.013712209 3 1 -0.000816049 0.008647187 0.006039780 4 6 -0.040899507 0.022938079 0.056521925 5 1 -0.001996933 0.002511887 0.016415541 6 6 0.070061433 0.017185947 -0.046161564 7 1 -0.000606472 -0.002595398 0.011545444 8 1 0.004225272 0.001617363 0.002230641 9 6 0.062893574 -0.002320484 0.034191380 10 1 0.016807987 -0.006028745 -0.009167890 11 1 -0.000203497 -0.002906068 -0.007973326 12 6 -0.038113642 -0.032765239 -0.038559203 13 1 -0.000885563 -0.002204844 -0.018532888 14 6 -0.026884970 0.032954185 0.028850746 15 1 0.006401379 -0.003822717 -0.014816242 16 1 -0.002510854 -0.006900842 -0.006300291 ------------------------------------------------------------------- Cartesian Forces: Max 0.070061433 RMS 0.025220275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049739984 RMS 0.007064611 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01824 0.01959 0.02364 0.03105 0.03451 Eigenvalues --- 0.03723 0.04135 0.04376 0.04508 0.04789 Eigenvalues --- 0.05053 0.05110 0.05166 0.05402 0.05792 Eigenvalues --- 0.05893 0.06562 0.06716 0.06987 0.07630 Eigenvalues --- 0.07985 0.08270 0.08733 0.09638 0.10380 Eigenvalues --- 0.10952 0.24516 0.24758 0.25247 0.26189 Eigenvalues --- 0.27632 0.27690 0.28500 0.29372 0.30786 Eigenvalues --- 0.31235 0.32276 0.32846 0.33538 0.47222 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.10446537D-02 EMin= 1.82392171D-02 Quartic linear search produced a step of 0.01955. Iteration 1 RMS(Cart)= 0.02078037 RMS(Int)= 0.00054789 Iteration 2 RMS(Cart)= 0.00018369 RMS(Int)= 0.00034078 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034078 Iteration 1 RMS(Cart)= 0.00001546 RMS(Int)= 0.00006507 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00006995 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00007991 Iteration 4 RMS(Cart)= 0.00000813 RMS(Int)= 0.00009065 Iteration 5 RMS(Cart)= 0.00000656 RMS(Int)= 0.00010052 Iteration 6 RMS(Cart)= 0.00000529 RMS(Int)= 0.00010905 Iteration 7 RMS(Cart)= 0.00000427 RMS(Int)= 0.00011622 Iteration 8 RMS(Cart)= 0.00000345 RMS(Int)= 0.00012217 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.00012705 Iteration 10 RMS(Cart)= 0.00000225 RMS(Int)= 0.00013104 Iteration 11 RMS(Cart)= 0.00000181 RMS(Int)= 0.00013430 Iteration 12 RMS(Cart)= 0.00000146 RMS(Int)= 0.00013694 Iteration 13 RMS(Cart)= 0.00000118 RMS(Int)= 0.00013908 Iteration 14 RMS(Cart)= 0.00000095 RMS(Int)= 0.00014082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98754 0.01349 -0.00031 0.02617 0.02604 2.01358 R2 2.03702 -0.00171 0.00003 -0.00466 -0.00503 2.03198 R3 2.56321 0.02791 -0.00051 0.05449 0.05354 2.61674 R4 4.81022 0.00523 0.00410 0.10155 0.10597 4.91620 R5 5.44517 0.00985 0.00367 0.11907 0.12284 5.56801 R6 3.93457 -0.00854 0.00000 0.00000 -0.00005 3.93452 R7 4.64297 -0.00400 -0.00079 -0.00577 -0.00652 4.63644 R8 4.57658 -0.00349 0.00102 0.03259 0.03363 4.61021 R9 4.27193 0.00251 0.00251 0.08555 0.08837 4.36030 R10 4.96515 0.00610 0.00305 0.09576 0.09958 5.06473 R11 4.60976 -0.00104 -0.00114 0.00298 0.00150 4.61125 R12 2.00151 0.00472 -0.00026 0.01984 0.01962 2.02114 R13 2.43902 0.04974 -0.00146 0.10107 0.10024 2.53926 R14 4.83641 0.01495 0.00354 0.11211 0.11645 4.95287 R15 4.96352 0.00872 0.00254 0.08651 0.09018 5.05370 R16 5.02046 0.00900 0.00541 0.13601 0.14231 5.16277 R17 4.97107 0.00785 0.00091 0.05660 0.05754 5.02861 R18 5.18577 0.00187 0.00065 0.03777 0.03926 5.22502 R19 5.44898 0.01301 0.00325 0.12467 0.12821 5.57719 R20 2.06150 -0.01246 0.00028 -0.02115 -0.02081 2.04069 R21 2.01733 0.00557 -0.00007 0.00651 0.00635 2.02368 R22 4.17634 -0.00256 0.00000 0.00000 -0.00009 4.17625 R23 4.51573 0.00023 0.00164 0.04036 0.04216 4.55788 R24 4.76222 0.00124 -0.00124 -0.00999 -0.01159 4.75063 R25 5.07306 0.02503 0.00073 0.08938 0.09083 5.16389 R26 4.87158 -0.00050 -0.00086 -0.01525 -0.01580 4.85578 R27 4.77057 -0.00126 0.00030 0.00701 0.00750 4.77807 R28 1.98743 0.01780 -0.00033 0.02883 0.02847 2.01591 R29 2.04475 -0.00761 0.00011 -0.01259 -0.01294 2.03181 R30 2.44858 0.04914 -0.00147 0.09570 0.09425 2.54283 R31 1.99499 0.01093 -0.00032 0.02744 0.02724 2.02223 R32 2.58523 0.01342 -0.00020 0.03465 0.03460 2.61983 R33 2.06580 -0.00792 0.00032 -0.01970 -0.01956 2.04624 R34 2.01761 0.00615 -0.00007 0.00927 0.00929 2.02690 A1 2.02163 0.00455 -0.00024 0.00139 0.00069 2.02232 A2 2.13820 -0.00179 0.00010 -0.00052 -0.00134 2.13686 A3 2.06169 0.00513 0.00080 0.03513 0.03553 2.09722 A4 2.20238 0.00467 0.00053 0.02575 0.02595 2.22833 A5 1.24505 0.00538 0.00108 0.04551 0.04668 1.29173 A6 1.27291 0.00231 0.00125 0.03749 0.03874 1.31165 A7 2.10824 -0.00374 -0.00006 -0.01104 -0.01158 2.09667 A8 1.06480 -0.00067 -0.00002 0.00521 0.00536 1.07016 A9 2.12316 0.00350 -0.00051 0.00051 -0.00019 2.12297 A10 1.42034 0.00404 -0.00047 0.00676 0.00643 1.42678 A11 1.58166 -0.00001 0.00054 0.01185 0.01242 1.59408 A12 2.15762 0.00078 0.00045 0.00941 0.00979 2.16741 A13 0.89529 -0.00079 -0.00027 -0.01195 -0.01264 0.88265 A14 0.88659 0.00346 -0.00063 -0.00652 -0.00744 0.87915 A15 0.79764 0.00278 -0.00084 -0.01156 -0.01268 0.78496 A16 1.21240 0.00023 -0.00056 -0.01640 -0.01724 1.19516 A17 0.92952 0.00235 -0.00072 -0.01190 -0.01283 0.91670 A18 0.75750 0.00201 -0.00012 -0.00222 -0.00254 0.75496 A19 2.04786 0.00206 -0.00009 -0.00331 -0.00359 2.04426 A20 2.14447 0.00339 -0.00033 0.00429 0.00307 2.14755 A21 1.72927 0.00615 -0.00101 -0.00343 -0.00461 1.72466 A22 1.95324 0.00296 -0.00107 -0.01302 -0.01429 1.93895 A23 2.05041 -0.00579 -0.00011 -0.01287 -0.01285 2.03756 A24 1.27197 0.00045 0.00030 0.01666 0.01658 1.28855 A25 1.91879 0.00237 -0.00043 0.00466 0.00372 1.92250 A26 1.68514 0.00252 0.00014 0.01170 0.01146 1.69660 A27 1.28063 0.00409 0.00016 0.01815 0.01805 1.29868 A28 1.87069 0.00365 -0.00189 -0.02758 -0.02884 1.84185 A29 2.10148 -0.00092 -0.00182 -0.04203 -0.04307 2.05840 A30 0.93474 0.01088 -0.00089 0.00876 0.00734 0.94208 A31 1.06206 0.00567 -0.00063 -0.00212 -0.00314 1.05891 A32 0.81213 0.00453 -0.00095 -0.00713 -0.00821 0.80393 A33 1.05520 0.00783 -0.00076 0.00359 0.00234 1.05753 A34 0.98400 0.00548 -0.00047 0.00156 0.00059 0.98460 A35 0.82501 -0.00142 -0.00040 -0.01545 -0.01611 0.80890 A36 2.12897 -0.00578 0.00009 -0.01007 -0.00978 2.11919 A37 2.13030 0.00356 0.00004 0.00414 0.00379 2.13409 A38 2.02532 0.00048 0.00173 0.03223 0.03313 2.05845 A39 2.00339 0.00227 -0.00040 -0.00057 -0.00134 2.00205 A40 1.43089 0.00348 -0.00047 -0.00135 -0.00162 1.42927 A41 2.12683 0.00342 -0.00043 -0.00367 -0.00403 2.12281 A42 1.47586 0.00087 -0.00028 -0.00256 -0.00232 1.47354 A43 1.41711 -0.00340 0.00016 -0.00254 -0.00224 1.41487 A44 1.39651 0.00229 0.00014 0.00577 0.00617 1.40268 A45 2.14499 0.00733 -0.00026 0.01277 0.01232 2.15731 A46 0.75252 0.00304 -0.00008 0.00106 0.00082 0.75334 A47 0.82342 0.01171 -0.00059 0.01590 0.01499 0.83841 A48 0.82294 0.00350 -0.00021 0.00391 0.00327 0.82621 A49 0.83582 0.00495 -0.00044 0.00525 0.00447 0.84030 A50 0.83686 0.01081 -0.00067 0.01160 0.01053 0.84739 A51 2.03873 0.00770 0.00020 0.02663 0.02634 2.06507 A52 0.77005 0.00794 -0.00089 0.00256 0.00144 0.77149 A53 1.16082 0.00351 -0.00064 -0.00228 -0.00311 1.15771 A54 0.89251 0.00963 -0.00075 0.00702 0.00599 0.89850 A55 2.19446 0.00637 0.00003 0.01857 0.01824 2.21270 A56 1.05043 -0.00184 -0.00006 -0.00141 -0.00152 1.04892 A57 1.58494 -0.00781 0.00087 -0.00240 -0.00153 1.58341 A58 0.72844 -0.00062 0.00000 -0.00212 -0.00227 0.72617 A59 1.27541 0.00077 0.00074 0.01910 0.01978 1.29519 A60 2.06096 0.00167 -0.00057 -0.00480 -0.00548 2.05548 A61 1.49843 0.00090 0.00067 0.02075 0.02128 1.51971 A62 1.30200 -0.00326 0.00078 0.01150 0.01221 1.31421 A63 1.38923 0.00503 -0.00060 0.00024 -0.00030 1.38894 A64 2.11869 0.00092 0.00072 0.01781 0.01819 2.13687 A65 2.02197 0.00483 -0.00023 -0.00093 -0.00117 2.02081 A66 2.11506 0.00438 -0.00007 0.01504 0.01449 2.12956 A67 2.13784 -0.00926 0.00019 -0.01825 -0.01813 2.11972 A68 0.91994 0.01307 -0.00095 0.01299 0.01156 0.93150 A69 1.77339 0.00440 -0.00103 -0.01202 -0.01284 1.76055 A70 0.82601 0.00293 -0.00090 -0.01327 -0.01425 0.81176 A71 1.03421 0.00957 -0.00085 0.00494 0.00375 1.03796 A72 1.98991 0.00150 -0.00115 -0.02331 -0.02417 1.96574 A73 1.28499 0.00053 0.00031 0.01538 0.01548 1.30046 A74 1.94587 0.00358 -0.00039 0.00778 0.00699 1.95286 A75 1.71404 0.00156 0.00021 0.01482 0.01487 1.72892 A76 1.77833 0.00719 -0.00205 -0.01787 -0.02005 1.75828 A77 2.06617 0.00013 0.00005 0.00182 0.00192 2.06809 A78 2.14344 0.00251 -0.00035 -0.00087 -0.00230 2.14114 A79 2.02676 -0.00273 -0.00032 -0.01340 -0.01369 2.01307 A80 0.78461 0.00356 -0.00015 -0.00175 -0.00228 0.78233 A81 0.88295 0.00722 -0.00045 0.00368 0.00281 0.88576 A82 2.10098 0.00556 0.00163 0.03668 0.03808 2.13906 A83 1.40483 0.00444 -0.00047 0.00902 0.00888 1.41372 A84 1.40975 -0.00038 0.00059 0.01444 0.01516 1.42490 A85 0.86017 0.00369 -0.00012 0.00093 0.00044 0.86061 A86 2.13064 0.00488 -0.00043 0.00275 0.00229 2.13293 A87 1.40768 0.00182 0.00055 0.01860 0.01936 1.42704 A88 2.19502 0.00619 0.00033 0.02105 0.02119 2.21620 A89 2.14640 -0.00727 0.00024 -0.01877 -0.01923 2.12718 A90 2.12618 -0.00138 -0.00005 -0.00547 -0.00663 2.11955 A91 1.97611 0.00657 -0.00064 0.00764 0.00651 1.98262 D1 0.24171 0.00378 0.00201 0.04792 0.05000 0.29171 D2 3.07363 0.00150 -0.00058 0.00128 0.00134 3.07497 D3 2.03197 0.00577 0.00146 0.05223 0.05320 2.08517 D4 1.66266 0.00636 0.00184 0.06035 0.06162 1.72428 D5 -3.09357 -0.00197 0.00038 -0.01650 -0.01573 -3.10930 D6 -0.26166 -0.00426 -0.00221 -0.06313 -0.06438 -0.32604 D7 -1.30331 0.00001 -0.00017 -0.01219 -0.01253 -1.31584 D8 -1.67263 0.00060 0.00020 -0.00406 -0.00410 -1.67673 D9 -2.11448 -0.00136 0.00078 0.00259 0.00364 -2.11084 D10 0.71743 -0.00364 -0.00181 -0.04405 -0.04501 0.67242 D11 -0.32422 0.00063 0.00023 0.00690 0.00684 -0.31739 D12 -0.69354 0.00122 0.00060 0.01502 0.01527 -0.67827 D13 -1.33492 0.00134 0.00001 -0.00881 -0.00877 -1.34369 D14 1.49700 -0.00095 -0.00258 -0.05544 -0.05743 1.43957 D15 0.45534 0.00332 -0.00054 -0.00450 -0.00557 0.44977 D16 0.08603 0.00391 -0.00017 0.00363 0.00285 0.08888 D17 -2.57018 0.00182 -0.00010 -0.00112 -0.00134 -2.57152 D18 -2.10673 0.00010 -0.00054 -0.01526 -0.01583 -2.12256 D19 -2.10398 0.00151 0.00020 0.00511 0.00532 -2.09866 D20 -1.64053 -0.00021 -0.00024 -0.00904 -0.00917 -1.64970 D21 -3.09493 -0.00011 -0.00002 -0.00002 -0.00015 -3.09508 D22 -2.63148 -0.00184 -0.00045 -0.01416 -0.01464 -2.64612 D23 0.94938 -0.00596 -0.00030 -0.01724 -0.01737 0.93201 D24 0.30067 0.00138 0.00254 0.05208 0.05398 0.35465 D25 -3.06854 0.00191 0.00058 0.01640 0.01686 -3.05168 D26 -1.39257 -0.00021 0.00194 0.03736 0.03908 -1.35348 D27 3.13216 0.00040 -0.00005 0.00697 0.00702 3.13918 D28 -0.23705 0.00093 -0.00202 -0.02870 -0.03009 -0.26715 D29 1.43892 -0.00120 -0.00066 -0.00774 -0.00787 1.43105 D30 1.26144 -0.00223 0.00111 0.01651 0.01705 1.27849 D31 -2.10777 -0.00170 -0.00085 -0.01917 -0.02007 -2.12784 D32 -0.43179 -0.00382 0.00051 0.00179 0.00215 -0.42964 D33 1.63012 -0.00110 0.00071 0.01151 0.01177 1.64189 D34 -1.73910 -0.00057 -0.00125 -0.02416 -0.02534 -1.76444 D35 -0.06312 -0.00270 0.00010 -0.00320 -0.00312 -0.06624 D36 1.64534 0.00545 -0.00001 0.01868 0.01886 1.66420 D37 2.64655 -0.00323 0.00051 0.00730 0.00826 2.65481 D38 2.10437 -0.00091 0.00049 0.01503 0.01593 2.12030 D39 2.09970 0.00323 -0.00040 0.00529 0.00498 2.10468 D40 3.10090 -0.00545 0.00012 -0.00610 -0.00561 3.09529 D41 2.55872 -0.00313 0.00010 0.00163 0.00205 2.56077 D42 2.56211 0.00033 -0.00026 -0.00097 -0.00117 2.56094 D43 -2.71987 -0.00835 0.00026 -0.01235 -0.01177 -2.73164 D44 3.02113 -0.00603 0.00023 -0.00462 -0.00410 3.01703 D45 2.45040 -0.00021 0.00008 -0.00646 -0.00635 2.44404 D46 3.13436 -0.00083 -0.00005 -0.01071 -0.01077 3.12359 D47 3.13390 0.00405 -0.00008 0.00904 0.00895 -3.14034 D48 -2.46533 0.00343 -0.00021 0.00479 0.00454 -2.46079 D49 1.72681 -0.00224 -0.00038 -0.01147 -0.01182 1.71498 D50 2.41077 -0.00286 -0.00051 -0.01572 -0.01624 2.39453 D51 1.55983 0.00121 0.00006 -0.00355 -0.00332 1.55651 D52 2.60560 0.00076 0.00014 -0.00831 -0.00815 2.59745 D53 2.11906 0.00264 -0.00028 -0.00767 -0.00812 2.11094 D54 -2.60373 -0.00285 -0.00068 -0.02152 -0.02170 -2.62543 D55 -1.55797 -0.00330 -0.00060 -0.02628 -0.02653 -1.58449 D56 -2.04451 -0.00142 -0.00102 -0.02565 -0.02650 -2.07101 D57 -3.08902 -0.00211 -0.00003 -0.00382 -0.00382 -3.09285 D58 -2.04325 -0.00256 0.00005 -0.00859 -0.00865 -2.05191 D59 -2.52980 -0.00068 -0.00037 -0.00795 -0.00862 -2.53842 D60 2.71289 0.00302 0.00005 0.01011 0.00994 2.72283 D61 -2.52453 0.00257 0.00013 0.00534 0.00512 -2.51941 D62 -3.01108 0.00445 -0.00029 0.00598 0.00515 -3.00593 D63 -0.94039 0.00761 -0.00040 0.01218 0.01137 -0.92901 D64 -1.94735 -0.00119 -0.00079 -0.01277 -0.01330 -1.96065 D65 -1.69952 0.00047 -0.00007 -0.00638 -0.00639 -1.70591 D66 -1.21143 -0.00328 -0.00018 -0.01872 -0.01859 -1.23002 D67 -0.07102 0.00039 -0.00030 -0.00818 -0.00845 -0.07947 D68 -2.14819 0.00076 0.00061 0.00630 0.00706 -2.14112 D69 2.55732 -0.00441 0.00068 -0.00666 -0.00581 2.55151 D70 3.04541 -0.00816 0.00057 -0.01900 -0.01801 3.02740 D71 -2.09736 -0.00449 0.00045 -0.00845 -0.00787 -2.10523 D72 2.10865 -0.00412 0.00136 0.00603 0.00764 2.11630 D73 3.11579 -0.00347 0.00031 -0.00690 -0.00626 3.10953 D74 -2.67930 -0.00722 0.00020 -0.01924 -0.01847 -2.69777 D75 -1.53889 -0.00355 0.00008 -0.00869 -0.00833 -1.54722 D76 2.66712 -0.00318 0.00099 0.00579 0.00719 2.67431 D77 2.06611 0.00024 0.00001 0.00218 0.00232 2.06843 D78 2.55420 -0.00350 -0.00010 -0.01015 -0.00988 2.54432 D79 -2.58857 0.00017 -0.00022 0.00039 0.00026 -2.58831 D80 1.61744 0.00054 0.00069 0.01487 0.01577 1.63322 D81 0.31588 0.00113 -0.00020 0.00002 -0.00025 0.31563 D82 0.69343 0.00225 -0.00064 -0.00675 -0.00733 0.68609 D83 2.15389 0.00368 -0.00081 0.00091 -0.00012 2.15377 D84 -0.65091 0.00454 0.00200 0.04679 0.04826 -0.60265 D85 -0.84263 -0.00310 0.00051 0.00113 0.00187 -0.84077 D86 -0.46509 -0.00198 0.00006 -0.00564 -0.00522 -0.47031 D87 0.99537 -0.00055 -0.00011 0.00202 0.00199 0.99737 D88 -1.80942 0.00031 0.00270 0.04790 0.05038 -1.75904 D89 -0.44171 -0.00426 0.00049 0.00391 0.00476 -0.43695 D90 -0.06417 -0.00313 0.00004 -0.00286 -0.00232 -0.06649 D91 1.39630 -0.00171 -0.00013 0.00481 0.00489 1.40119 D92 -1.40850 -0.00085 0.00269 0.05068 0.05327 -1.35522 D93 -2.01818 -0.00321 -0.00091 -0.03134 -0.03226 -2.05043 D94 -1.64063 -0.00209 -0.00136 -0.03811 -0.03934 -1.67997 D95 -0.18017 -0.00066 -0.00153 -0.03044 -0.03213 -0.21230 D96 -2.98496 0.00020 0.00129 0.01543 0.01625 -2.96871 D97 1.26733 -0.00318 0.00032 0.00435 0.00442 1.27175 D98 1.64488 -0.00205 -0.00012 -0.00242 -0.00267 1.64221 D99 3.10534 -0.00062 -0.00029 0.00525 0.00454 3.10989 D100 0.30054 0.00023 0.00252 0.05112 0.05293 0.35347 D101 0.42411 0.00534 -0.00049 0.00372 0.00300 0.42711 D102 -1.29938 0.00011 -0.00118 -0.02310 -0.02381 -1.32319 D103 2.14041 0.00783 0.00136 0.04579 0.04685 2.18726 D104 1.39615 0.00005 -0.00209 -0.04099 -0.04274 1.35341 D105 -0.32733 -0.00518 -0.00277 -0.06781 -0.06955 -0.39689 D106 3.11245 0.00255 -0.00023 0.00108 0.00111 3.11356 D107 -1.41568 0.00040 0.00063 0.00126 0.00153 -1.41415 D108 -3.13916 -0.00483 -0.00006 -0.02555 -0.02529 3.11874 D109 0.30062 0.00290 0.00248 0.04334 0.04538 0.34600 Item Value Threshold Converged? Maximum Force 0.049009 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.110524 0.001800 NO RMS Displacement 0.020744 0.001200 NO Predicted change in Energy=-1.886203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074597 -0.266142 0.629966 2 1 0 -0.829609 -0.428286 1.169867 3 1 0 -0.039049 0.056974 -0.389302 4 6 0 1.306509 -0.173038 1.255406 5 1 0 1.372487 -0.536188 2.259240 6 6 0 2.462133 -0.043263 0.582152 7 1 0 2.483082 0.314551 -0.436516 8 1 0 3.413974 -0.053265 1.072754 9 6 0 2.499300 -2.198986 0.096903 10 1 0 3.395400 -2.012726 -0.451105 11 1 0 2.630967 -2.492548 1.122823 12 6 0 1.296621 -2.263840 -0.503111 13 1 0 1.213418 -1.931978 -1.517060 14 6 0 0.106876 -2.304613 0.207394 15 1 0 0.065745 -2.643888 1.234870 16 1 0 -0.842198 -2.330572 -0.291638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065538 0.000000 3 H 1.075279 1.814241 0.000000 4 C 1.384721 2.153014 2.137404 0.000000 5 H 2.100471 2.459188 3.059256 1.069539 0.000000 6 C 2.398393 3.365890 2.685085 1.343718 2.059837 7 H 2.697293 3.755822 2.535689 2.117704 3.037150 8 H 3.375325 4.261228 3.751416 2.118753 2.410110 9 C 3.146304 3.920238 3.430593 2.620944 2.951323 10 H 3.904742 4.794654 4.010352 3.264981 3.690300 11 H 3.425612 4.029761 3.989432 2.674303 2.588930 12 C 2.601539 3.269399 2.680138 2.732020 3.259006 13 H 2.946463 3.695217 2.606999 3.284678 4.029141 14 C 2.082060 2.307371 2.440170 2.661026 2.989845 15 H 2.453501 2.390560 3.153343 2.764963 2.683153 16 H 2.439619 2.398926 2.520905 3.415442 3.825131 6 7 8 9 10 6 C 0.000000 7 H 1.079887 0.000000 8 H 1.070884 1.811007 0.000000 9 C 2.209975 2.569566 2.528444 0.000000 10 H 2.411927 2.499752 2.482334 1.066771 0.000000 11 H 2.513926 3.214532 2.562364 1.075187 1.814342 12 C 2.732613 2.839053 3.442844 1.345608 2.114388 13 H 3.087592 2.797591 3.883188 2.080785 2.429779 14 C 3.286545 3.594579 4.093203 2.397302 3.366483 15 H 3.596105 4.170062 4.236537 2.723068 3.785166 16 H 4.112650 4.251488 5.016243 3.366585 4.252493 11 12 13 14 15 11 H 0.000000 12 C 2.115761 0.000000 13 H 3.048387 1.070116 0.000000 14 C 2.691535 1.386352 2.082555 0.000000 15 H 2.572124 2.163347 3.065467 1.082823 0.000000 16 H 3.753640 2.150284 2.426127 1.072590 1.803539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027682 -1.537293 0.251701 2 1 0 -0.477577 -2.332067 -0.246716 3 1 0 -0.113564 -1.486186 1.316438 4 6 0 1.035059 -0.803555 -0.351848 5 1 0 1.113262 -0.866446 -1.416669 6 6 0 1.629082 0.248089 0.237014 7 1 0 1.595348 0.387116 1.307383 8 1 0 2.349567 0.856152 -0.270877 9 6 0 -0.076593 1.567610 -0.246231 10 1 0 0.438963 2.345684 0.270298 11 1 0 0.099309 1.513072 -1.305528 12 6 0 -1.037755 0.834252 0.344543 13 1 0 -1.152454 0.903183 1.406260 14 6 0 -1.575961 -0.302921 -0.237818 15 1 0 -1.538236 -0.470427 -1.306941 16 1 0 -2.323695 -0.887171 0.262178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6207423 4.0153354 2.5101320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9183250308 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) = -231.601723014 A.U. after 13 cycles Convg = 0.2471D-08 -V/T = 2.0007 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 -0.006291591 -0.037795201 -0.011443063 2 1 -0.004589877 0.014448595 0.007847268 3 1 -0.001147193 0.007892033 0.003970514 4 6 -0.008742309 0.018350182 0.018681586 5 1 -0.002105292 0.005907620 0.008380368 6 6 0.010351184 0.001529681 -0.010711647 7 1 -0.001424407 -0.000329316 0.004598481 8 1 0.000222145 0.001700991 0.003354100 9 6 0.012719861 0.004976444 0.002869627 10 1 0.004279241 -0.008425705 -0.005069443 11 1 0.000194886 -0.004007214 -0.003374323 12 6 -0.003485468 -0.017989590 -0.013845697 13 1 0.002363470 -0.006088699 -0.007567858 14 6 -0.007672050 0.029258500 0.014323977 15 1 0.004361160 -0.004297305 -0.007722619 16 1 0.000966237 -0.005131015 -0.004291270 ------------------------------------------------------------------- Cartesian Forces: Max 0.037795201 RMS 0.010538410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008392037 RMS 0.001936312 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.06D-02 DEPred=-1.89D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 8.4853D-01 1.4298D+00 Trust test= 1.09D+00 RLast= 4.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01679 0.01941 0.02345 0.03048 0.03429 Eigenvalues --- 0.03719 0.04124 0.04351 0.04488 0.04783 Eigenvalues --- 0.04998 0.05135 0.05180 0.05406 0.05764 Eigenvalues --- 0.05788 0.06551 0.06704 0.06956 0.07639 Eigenvalues --- 0.07929 0.08192 0.08663 0.09704 0.10416 Eigenvalues --- 0.11032 0.24637 0.24816 0.25385 0.26293 Eigenvalues --- 0.27393 0.27708 0.28538 0.29460 0.30759 Eigenvalues --- 0.31179 0.32073 0.33111 0.33660 0.45261 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34586637D-02 EMin= 1.67944659D-02 Quartic linear search produced a step of 0.69123. Iteration 1 RMS(Cart)= 0.02769649 RMS(Int)= 0.00372423 Iteration 2 RMS(Cart)= 0.00216123 RMS(Int)= 0.00114033 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00114032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114032 Iteration 1 RMS(Cart)= 0.00003015 RMS(Int)= 0.00012327 Iteration 2 RMS(Cart)= 0.00002416 RMS(Int)= 0.00013272 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00015181 Iteration 4 RMS(Cart)= 0.00001551 RMS(Int)= 0.00017216 Iteration 5 RMS(Cart)= 0.00001243 RMS(Int)= 0.00019069 Iteration 6 RMS(Cart)= 0.00000996 RMS(Int)= 0.00020657 Iteration 7 RMS(Cart)= 0.00000798 RMS(Int)= 0.00021981 Iteration 8 RMS(Cart)= 0.00000640 RMS(Int)= 0.00023070 Iteration 9 RMS(Cart)= 0.00000513 RMS(Int)= 0.00023958 Iteration 10 RMS(Cart)= 0.00000411 RMS(Int)= 0.00024678 Iteration 11 RMS(Cart)= 0.00000329 RMS(Int)= 0.00025261 Iteration 12 RMS(Cart)= 0.00000264 RMS(Int)= 0.00025731 Iteration 13 RMS(Cart)= 0.00000212 RMS(Int)= 0.00026109 Iteration 14 RMS(Cart)= 0.00000170 RMS(Int)= 0.00026413 Iteration 15 RMS(Cart)= 0.00000136 RMS(Int)= 0.00026658 Iteration 16 RMS(Cart)= 0.00000109 RMS(Int)= 0.00026854 Iteration 17 RMS(Cart)= 0.00000087 RMS(Int)= 0.00027012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01358 0.00404 0.01800 -0.00047 0.01831 2.03188 R2 2.03198 -0.00032 -0.00348 0.00093 -0.00392 2.02807 R3 2.61674 0.00581 0.03701 -0.01188 0.02387 2.64062 R4 4.91620 0.00159 0.07325 0.11099 0.18490 5.10110 R5 5.56801 0.00462 0.08491 0.14642 0.23176 5.79976 R6 3.93452 -0.00528 -0.00003 0.00000 -0.00001 3.93452 R7 4.63644 -0.00254 -0.00451 0.00301 -0.00151 4.63493 R8 4.61021 -0.00133 0.02325 0.04377 0.06728 4.67749 R9 4.36030 0.00212 0.06108 0.11315 0.17461 4.53491 R10 5.06473 0.00311 0.06883 0.11950 0.19030 5.25503 R11 4.61125 -0.00148 0.00103 0.00577 0.00545 4.61670 R12 2.02114 0.00190 0.01356 0.00298 0.01660 2.03773 R13 2.53926 0.00839 0.06929 -0.03070 0.04075 2.58001 R14 4.95287 0.00483 0.08050 0.10759 0.18894 5.14181 R15 5.05370 0.00323 0.06234 0.09123 0.15574 5.20944 R16 5.16277 0.00497 0.09837 0.16197 0.26249 5.42526 R17 5.02861 0.00049 0.03978 0.03196 0.07165 5.10027 R18 5.22502 -0.00006 0.02714 0.03795 0.06790 5.29292 R19 5.57719 0.00667 0.08862 0.15100 0.23969 5.81688 R20 2.04069 -0.00344 -0.01438 0.00184 -0.01213 2.02856 R21 2.02368 0.00149 0.00439 0.00191 0.00595 2.02963 R22 4.17625 -0.00001 -0.00006 0.00000 0.00001 4.17626 R23 4.55788 0.00333 0.02914 0.08158 0.11063 4.66852 R24 4.75063 0.00059 -0.00801 -0.01874 -0.02786 4.72278 R25 5.16389 0.00492 0.06278 0.02304 0.08655 5.25044 R26 4.85578 -0.00083 -0.01092 -0.02934 -0.03976 4.81602 R27 4.77807 0.00083 0.00518 0.01430 0.01983 4.79790 R28 2.01591 0.00343 0.01968 -0.00640 0.01336 2.02926 R29 2.03181 -0.00163 -0.00895 0.00496 -0.00526 2.02655 R30 2.54283 0.00811 0.06515 -0.03017 0.03489 2.57772 R31 2.02223 0.00248 0.01883 -0.00225 0.01649 2.03872 R32 2.61983 0.00383 0.02391 0.00252 0.02782 2.64765 R33 2.04624 -0.00344 -0.01352 -0.00187 -0.01582 2.03042 R34 2.02690 0.00192 0.00642 0.00042 0.00688 2.03378 A1 2.02232 0.00119 0.00048 -0.00503 -0.00742 2.01490 A2 2.13686 -0.00157 -0.00093 -0.01499 -0.02089 2.11597 A3 2.09722 0.00339 0.02456 0.04596 0.07027 2.16749 A4 2.22833 0.00312 0.01794 0.03809 0.05608 2.28441 A5 1.29173 0.00357 0.03227 0.05705 0.09038 1.38211 A6 1.31165 0.00284 0.02678 0.06248 0.09009 1.40174 A7 2.09667 -0.00094 -0.00800 -0.00131 -0.01160 2.08507 A8 1.07016 0.00077 0.00370 0.02070 0.02463 1.09479 A9 2.12297 0.00155 -0.00013 0.00202 0.00131 2.12428 A10 1.42678 0.00162 0.00445 0.00431 0.00921 1.43599 A11 1.59408 0.00095 0.00858 0.01981 0.02862 1.62271 A12 2.16741 0.00119 0.00677 0.01366 0.02036 2.18777 A13 0.88265 -0.00051 -0.00874 -0.01443 -0.02428 0.85837 A14 0.87915 0.00069 -0.00514 -0.02058 -0.02650 0.85265 A15 0.78496 0.00052 -0.00877 -0.02439 -0.03392 0.75104 A16 1.19516 -0.00046 -0.01191 -0.02441 -0.03695 1.15821 A17 0.91670 0.00028 -0.00887 -0.02432 -0.03365 0.88305 A18 0.75496 0.00065 -0.00176 -0.00482 -0.00744 0.74751 A19 2.04426 0.00063 -0.00248 -0.00630 -0.00908 2.03518 A20 2.14755 -0.00044 0.00212 -0.01956 -0.02112 2.12643 A21 1.72466 -0.00027 -0.00318 -0.03144 -0.03478 1.68988 A22 1.93895 -0.00100 -0.00988 -0.03533 -0.04559 1.89336 A23 2.03756 -0.00052 -0.00889 0.01001 0.00160 2.03915 A24 1.28855 0.00128 0.01146 0.03462 0.04511 1.33366 A25 1.92250 0.00145 0.00257 0.01322 0.01497 1.93748 A26 1.69660 0.00144 0.00792 0.01916 0.02666 1.72326 A27 1.29868 0.00199 0.01248 0.02137 0.03391 1.33259 A28 1.84185 -0.00016 -0.01994 -0.05629 -0.07573 1.76612 A29 2.05840 -0.00163 -0.02977 -0.06227 -0.09121 1.96720 A30 0.94208 0.00162 0.00508 -0.02479 -0.02059 0.92149 A31 1.05891 -0.00001 -0.00217 -0.02579 -0.02866 1.03025 A32 0.80393 0.00023 -0.00567 -0.02616 -0.03148 0.77245 A33 1.05753 0.00096 0.00162 -0.02438 -0.02363 1.03390 A34 0.98460 -0.00001 0.00041 -0.02352 -0.02405 0.96054 A35 0.80890 -0.00089 -0.01114 -0.01771 -0.02954 0.77936 A36 2.11919 -0.00074 -0.00676 0.00267 -0.00464 2.11456 A37 2.13409 -0.00040 0.00262 -0.01486 -0.01390 2.12019 A38 2.05845 0.00065 0.02290 0.04872 0.07062 2.12907 A39 2.00205 0.00094 -0.00093 -0.00077 -0.00280 1.99925 A40 1.42927 0.00049 -0.00112 -0.01177 -0.01257 1.41670 A41 2.12281 0.00023 -0.00278 -0.01443 -0.01738 2.10543 A42 1.47354 -0.00024 -0.00160 -0.00938 -0.00989 1.46365 A43 1.41487 -0.00004 -0.00155 0.01175 0.01046 1.42534 A44 1.40268 0.00059 0.00427 0.00399 0.00886 1.41155 A45 2.15731 0.00131 0.00852 -0.00306 0.00514 2.16245 A46 0.75334 0.00033 0.00057 -0.00586 -0.00601 0.74733 A47 0.83841 0.00154 0.01036 -0.01654 -0.00685 0.83156 A48 0.82621 0.00039 0.00226 -0.00612 -0.00483 0.82138 A49 0.84030 0.00047 0.00309 -0.01292 -0.01088 0.82942 A50 0.84739 0.00134 0.00728 -0.02161 -0.01507 0.83232 A51 2.06507 0.00245 0.01821 0.02454 0.04166 2.10673 A52 0.77149 0.00095 0.00100 -0.02713 -0.02671 0.74478 A53 1.15771 0.00007 -0.00215 -0.02112 -0.02372 1.13399 A54 0.89850 0.00095 0.00414 -0.02610 -0.02234 0.87617 A55 2.21270 0.00196 0.01261 0.01685 0.02893 2.24163 A56 1.04892 -0.00035 -0.00105 0.00668 0.00552 1.05444 A57 1.58341 -0.00057 -0.00106 0.02269 0.02181 1.60522 A58 0.72617 -0.00013 -0.00157 0.00189 -0.00011 0.72606 A59 1.29519 0.00160 0.01367 0.03964 0.05333 1.34851 A60 2.05548 0.00018 -0.00379 -0.00812 -0.01230 2.04318 A61 1.51971 0.00015 0.01471 0.01839 0.03358 1.55329 A62 1.31421 0.00101 0.00844 0.04293 0.05126 1.36547 A63 1.38894 0.00087 -0.00020 -0.01167 -0.01182 1.37712 A64 2.13687 0.00029 0.01257 0.01889 0.03110 2.16797 A65 2.02081 0.00114 -0.00081 -0.00550 -0.00646 2.01435 A66 2.12956 0.00003 0.01002 -0.00463 0.00284 2.13240 A67 2.11972 -0.00147 -0.01253 0.00068 -0.01281 2.10690 A68 0.93150 0.00197 0.00799 -0.02618 -0.01904 0.91246 A69 1.76055 0.00043 -0.00887 -0.02940 -0.03817 1.72238 A70 0.81176 0.00014 -0.00985 -0.02627 -0.03571 0.77605 A71 1.03796 0.00115 0.00259 -0.02686 -0.02500 1.01296 A72 1.96574 -0.00021 -0.01671 -0.03598 -0.05260 1.91314 A73 1.30046 0.00135 0.01070 0.03426 0.04435 1.34481 A74 1.95286 0.00172 0.00483 0.01349 0.01770 1.97056 A75 1.72892 0.00135 0.01028 0.02294 0.03287 1.76179 A76 1.75828 -0.00061 -0.01386 -0.05783 -0.07214 1.68614 A77 2.06809 0.00052 0.00133 -0.00297 -0.00164 2.06645 A78 2.14114 -0.00073 -0.00159 -0.01920 -0.02471 2.11643 A79 2.01307 -0.00003 -0.00946 0.00594 -0.00308 2.00999 A80 0.78233 0.00107 -0.00158 -0.01053 -0.01357 0.76877 A81 0.88576 0.00145 0.00194 -0.01873 -0.01812 0.86764 A82 2.13906 0.00264 0.02632 0.03986 0.06561 2.20467 A83 1.41372 0.00236 0.00614 0.00787 0.01488 1.42860 A84 1.42490 0.00139 0.01048 0.03188 0.04312 1.46803 A85 0.86061 0.00095 0.00031 -0.00674 -0.00755 0.85306 A86 2.13293 0.00256 0.00158 0.00164 0.00309 2.13602 A87 1.42704 0.00136 0.01338 0.02213 0.03662 1.46366 A88 2.21620 0.00261 0.01465 0.01706 0.03152 2.24773 A89 2.12718 -0.00267 -0.01329 -0.00736 -0.02357 2.10360 A90 2.11955 -0.00162 -0.00458 -0.01900 -0.02843 2.09112 A91 1.98262 0.00236 0.00450 -0.00225 -0.00032 1.98230 D1 0.29171 0.00333 0.03456 0.05834 0.09197 0.38368 D2 3.07497 0.00222 0.00093 0.00966 0.01160 3.08657 D3 2.08517 0.00417 0.03677 0.07094 0.10590 2.19107 D4 1.72428 0.00457 0.04259 0.08039 0.12036 1.84464 D5 -3.10930 -0.00267 -0.01087 -0.04174 -0.05183 3.12206 D6 -0.32604 -0.00379 -0.04450 -0.09042 -0.13219 -0.45823 D7 -1.31584 -0.00184 -0.00866 -0.02913 -0.03789 -1.35374 D8 -1.67673 -0.00144 -0.00284 -0.01969 -0.02343 -1.70016 D9 -2.11084 -0.00078 0.00252 -0.00293 -0.00039 -2.11124 D10 0.67242 -0.00190 -0.03111 -0.05161 -0.08076 0.59166 D11 -0.31739 0.00006 0.00473 0.00968 0.01354 -0.30385 D12 -0.67827 0.00046 0.01055 0.01912 0.02800 -0.65027 D13 -1.34369 -0.00028 -0.00606 -0.02681 -0.03352 -1.37721 D14 1.43957 -0.00140 -0.03969 -0.07550 -0.11389 1.32568 D15 0.44977 0.00055 -0.00385 -0.01421 -0.01959 0.43018 D16 0.08888 0.00095 0.00197 -0.00477 -0.00513 0.08375 D17 -2.57152 0.00099 -0.00093 0.00538 0.00388 -2.56764 D18 -2.12256 0.00098 -0.01094 -0.00686 -0.01876 -2.14132 D19 -2.09866 0.00080 0.00368 0.00890 0.01236 -2.08630 D20 -1.64970 0.00079 -0.00634 -0.00334 -0.01028 -1.65997 D21 -3.09508 -0.00002 -0.00010 -0.00017 -0.00085 -3.09593 D22 -2.64612 -0.00002 -0.01012 -0.01241 -0.02349 -2.66960 D23 0.93201 -0.00257 -0.01200 -0.01591 -0.02734 0.90467 D24 0.35465 0.00192 0.03731 0.07468 0.11033 0.46498 D25 -3.05168 0.00113 0.01165 0.01415 0.02517 -3.02652 D26 -1.35348 0.00129 0.02701 0.05501 0.08079 -1.27270 D27 3.13918 0.00103 0.00485 0.02310 0.02775 -3.11625 D28 -0.26715 0.00024 -0.02080 -0.03742 -0.05741 -0.32456 D29 1.43105 0.00040 -0.00544 0.00343 -0.00179 1.42926 D30 1.27849 -0.00037 0.01178 0.02990 0.04052 1.31901 D31 -2.12784 -0.00116 -0.01387 -0.03062 -0.04465 -2.17249 D32 -0.42964 -0.00100 0.00149 0.01023 0.01097 -0.41867 D33 1.64189 -0.00039 0.00814 0.02102 0.02924 1.67113 D34 -1.76444 -0.00118 -0.01752 -0.03951 -0.05593 -1.82037 D35 -0.06624 -0.00102 -0.00216 0.00135 -0.00031 -0.06655 D36 1.66420 0.00088 0.01304 -0.00174 0.01220 1.67640 D37 2.65481 -0.00018 0.00571 0.01764 0.02481 2.67962 D38 2.12030 -0.00002 0.01101 0.01408 0.02637 2.14666 D39 2.10468 0.00025 0.00344 -0.01057 -0.00700 2.09768 D40 3.09529 -0.00081 -0.00388 0.00881 0.00561 3.10090 D41 2.56077 -0.00065 0.00141 0.00525 0.00717 2.56794 D42 2.56094 -0.00027 -0.00081 -0.00672 -0.00733 2.55361 D43 -2.73164 -0.00134 -0.00813 0.01266 0.00528 -2.72636 D44 3.01703 -0.00118 -0.00284 0.00910 0.00684 3.02387 D45 2.44404 0.00005 -0.00439 -0.00734 -0.01177 2.43227 D46 3.12359 -0.00007 -0.00744 -0.00401 -0.01162 3.11197 D47 -3.14034 0.00046 0.00619 -0.00138 0.00500 -3.13534 D48 -2.46079 0.00034 0.00314 0.00195 0.00515 -2.45564 D49 1.71498 -0.00007 -0.00817 0.00021 -0.00792 1.70706 D50 2.39453 -0.00019 -0.01122 0.00354 -0.00776 2.38677 D51 1.55651 -0.00048 -0.00229 -0.01805 -0.01938 1.53713 D52 2.59745 -0.00017 -0.00563 -0.02001 -0.02560 2.57186 D53 2.11094 0.00051 -0.00561 -0.01992 -0.02614 2.08480 D54 -2.62543 -0.00052 -0.01500 -0.01704 -0.03087 -2.65630 D55 -1.58449 -0.00021 -0.01834 -0.01900 -0.03708 -1.62158 D56 -2.07101 0.00047 -0.01832 -0.01890 -0.03763 -2.10864 D57 -3.09285 -0.00051 -0.00264 0.00036 -0.00224 -3.09509 D58 -2.05191 -0.00020 -0.00598 -0.00160 -0.00845 -2.06036 D59 -2.53842 0.00048 -0.00596 -0.00150 -0.00900 -2.54742 D60 2.72283 0.00048 0.00687 0.00177 0.00818 2.73101 D61 -2.51941 0.00079 0.00354 -0.00019 0.00196 -2.51745 D62 -3.00593 0.00146 0.00356 -0.00009 0.00142 -3.00451 D63 -0.92901 0.00336 0.00786 0.00633 0.01240 -0.91661 D64 -1.96065 -0.00122 -0.00919 -0.02676 -0.03498 -1.99564 D65 -1.70591 0.00004 -0.00441 -0.00251 -0.00673 -1.71264 D66 -1.23002 -0.00056 -0.01285 -0.00566 -0.01770 -1.24773 D67 -0.07947 0.00065 -0.00584 0.00863 0.00230 -0.07717 D68 -2.14112 0.00045 0.00488 0.01179 0.01698 -2.12414 D69 2.55151 -0.00122 -0.00401 0.00558 0.00246 2.55397 D70 3.02740 -0.00182 -0.01245 0.00243 -0.00851 3.01888 D71 -2.10523 -0.00061 -0.00544 0.01672 0.01149 -2.09374 D72 2.11630 -0.00081 0.00528 0.01988 0.02617 2.14247 D73 3.10953 -0.00082 -0.00433 0.00485 0.00129 3.11082 D74 -2.69777 -0.00142 -0.01277 0.00170 -0.00968 -2.70745 D75 -1.54722 -0.00021 -0.00576 0.01599 0.01032 -1.53689 D76 2.67431 -0.00041 0.00497 0.01915 0.02500 2.69931 D77 2.06843 -0.00027 0.00161 0.00132 0.00387 2.07230 D78 2.54432 -0.00087 -0.00683 -0.00183 -0.00710 2.53722 D79 -2.58831 0.00034 0.00018 0.01245 0.01290 -2.57541 D80 1.63322 0.00014 0.01090 0.01562 0.02758 1.66080 D81 0.31563 -0.00031 -0.00017 -0.00772 -0.00751 0.30813 D82 0.68609 -0.00026 -0.00507 -0.01903 -0.02274 0.66336 D83 2.15377 0.00144 -0.00009 0.00273 0.00258 2.15634 D84 -0.60265 0.00215 0.03336 0.05057 0.08256 -0.52009 D85 -0.84077 -0.00042 0.00129 0.01416 0.01591 -0.82485 D86 -0.47031 -0.00037 -0.00361 0.00286 0.00068 -0.46962 D87 0.99737 0.00133 0.00138 0.02461 0.02599 1.02336 D88 -1.75904 0.00205 0.03482 0.07246 0.10598 -1.65307 D89 -0.43695 -0.00088 0.00329 0.01936 0.02403 -0.41292 D90 -0.06649 -0.00083 -0.00160 0.00805 0.00879 -0.05769 D91 1.40119 0.00086 0.00338 0.02981 0.03411 1.43530 D92 -1.35522 0.00158 0.03682 0.07765 0.11409 -1.24113 D93 -2.05043 -0.00246 -0.02230 -0.04798 -0.07025 -2.12068 D94 -1.67997 -0.00241 -0.02719 -0.05929 -0.08548 -1.76545 D95 -0.21230 -0.00071 -0.02221 -0.03753 -0.06017 -0.27247 D96 -2.96871 0.00000 0.01123 0.01031 0.01982 -2.94890 D97 1.27175 -0.00055 0.00305 0.01709 0.01981 1.29156 D98 1.64221 -0.00050 -0.00184 0.00578 0.00458 1.64679 D99 3.10989 0.00120 0.00314 0.02754 0.02989 3.13978 D100 0.35347 0.00192 0.03659 0.07538 0.10987 0.46335 D101 0.42711 0.00095 0.00208 -0.01086 -0.00883 0.41828 D102 -1.32319 -0.00229 -0.01646 -0.04610 -0.06066 -1.38384 D103 2.18726 0.00361 0.03239 0.04893 0.07983 2.26709 D104 1.35341 -0.00084 -0.02954 -0.05588 -0.08424 1.26917 D105 -0.39689 -0.00408 -0.04808 -0.09112 -0.13607 -0.53296 D106 3.11356 0.00182 0.00077 0.00391 0.00441 3.11797 D107 -1.41415 -0.00026 0.00106 -0.00782 -0.00717 -1.42131 D108 3.11874 -0.00350 -0.01748 -0.04307 -0.05900 3.05974 D109 0.34600 0.00240 0.03137 0.05196 0.08149 0.42749 Item Value Threshold Converged? Maximum Force 0.008082 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.153509 0.001800 NO RMS Displacement 0.029140 0.001200 NO Predicted change in Energy=-9.247097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049206 -0.257611 0.655246 2 1 0 -0.862161 -0.350657 1.218155 3 1 0 -0.065722 0.086855 -0.354658 4 6 0 1.283953 -0.115162 1.293766 5 1 0 1.342783 -0.459879 2.313809 6 6 0 2.454655 -0.059541 0.593514 7 1 0 2.479615 0.295053 -0.419392 8 1 0 3.406299 -0.055139 1.091409 9 6 0 2.523606 -2.205594 0.070327 10 1 0 3.431514 -2.056809 -0.483474 11 1 0 2.651656 -2.500271 1.093469 12 6 0 1.310203 -2.322482 -0.541784 13 1 0 1.223126 -2.013211 -1.571674 14 6 0 0.118298 -2.286714 0.193806 15 1 0 0.090299 -2.647435 1.205509 16 1 0 -0.827080 -2.359210 -0.315383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075227 0.000000 3 H 1.073206 1.816445 0.000000 4 C 1.397354 2.160319 2.140031 0.000000 5 H 2.113075 2.464582 3.066516 1.078322 0.000000 6 C 2.414379 3.387653 2.696806 1.365281 2.087090 7 H 2.714253 3.777031 2.554658 2.129036 3.054946 8 H 3.391357 4.280554 3.763801 2.132816 2.432318 9 C 3.203033 4.027620 3.484330 2.720928 3.078161 10 H 3.996724 4.923631 4.103967 3.397145 3.838981 11 H 3.463280 4.121080 4.021746 2.756715 2.713960 12 C 2.699386 3.421205 2.780843 2.870922 3.409510 13 H 3.069103 3.859489 2.748188 3.437592 4.186184 14 C 2.082056 2.399772 2.443052 2.698945 3.054685 15 H 2.452700 2.486470 3.151953 2.800894 2.753625 16 H 2.475221 2.527302 2.562117 3.475856 3.902360 6 7 8 9 10 6 C 0.000000 7 H 1.073470 0.000000 8 H 1.074032 1.806625 0.000000 9 C 2.209982 2.548527 2.538939 0.000000 10 H 2.470472 2.538005 2.547072 1.073838 0.000000 11 H 2.499185 3.183109 2.558938 1.072405 1.814273 12 C 2.778411 2.869493 3.493105 1.364071 2.138678 13 H 3.165679 2.869600 3.961351 2.103432 2.462327 14 C 3.252480 3.552091 4.073889 2.409842 3.389538 15 H 3.558358 4.123999 4.210567 2.721185 3.790148 16 H 4.109058 4.241481 5.020887 3.376310 4.272625 11 12 13 14 15 11 H 0.000000 12 C 2.122536 0.000000 13 H 3.062828 1.078844 0.000000 14 C 2.696833 1.401074 2.100564 0.000000 15 H 2.568027 2.155642 3.065662 1.074452 0.000000 16 H 3.755844 2.149554 2.429265 1.076228 1.799380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661368 -1.419011 0.257453 2 1 0 0.607298 -2.376714 -0.228340 3 1 0 0.507597 -1.431368 1.319514 4 6 0 1.343595 -0.348087 -0.325887 5 1 0 1.488429 -0.391753 -1.393545 6 6 0 1.366813 0.889994 0.249099 7 1 0 1.253100 1.012073 1.309525 8 1 0 1.802833 1.733423 -0.252954 9 6 0 -0.717511 1.426708 -0.252449 10 1 0 -0.611595 2.369566 0.250471 11 1 0 -0.511501 1.440726 -1.304787 12 6 0 -1.361206 0.367683 0.317476 13 1 0 -1.547799 0.391885 1.379786 14 6 0 -1.294362 -0.913067 -0.246633 15 1 0 -1.187227 -1.036801 -1.308546 16 1 0 -1.793318 -1.736356 0.234518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5454314 3.8762497 2.4242372 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 230.1473593937 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) = -231.612749521 A.U. after 14 cycles Convg = 0.2761D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002977867 -0.033312535 -0.006556569 2 1 0.001582768 0.008764317 0.001905971 3 1 -0.001090881 0.006071587 0.001571731 4 6 0.003878079 -0.003151291 0.002722571 5 1 -0.001196796 0.008946542 0.002151185 6 6 -0.002482277 0.001879423 0.003575081 7 1 -0.001829238 0.000052370 0.000081040 8 1 -0.001272610 0.001137673 0.002041477 9 6 0.001482723 0.003305610 -0.004317397 10 1 -0.000839161 -0.006863786 -0.002389812 11 1 0.000134026 -0.002958395 -0.000845898 12 6 0.001030412 0.007320900 -0.000947458 13 1 0.003251862 -0.008563066 -0.001385626 14 6 -0.004102810 0.023238174 0.004770886 15 1 0.002756006 -0.003753221 -0.001087567 16 1 0.001675764 -0.002114302 -0.001289615 ------------------------------------------------------------------- Cartesian Forces: Max 0.033312535 RMS 0.006898097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004923016 RMS 0.001104648 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.10D-02 DEPred=-9.25D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5481D+00 Trust test= 1.19D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01316 0.01883 0.02286 0.02918 0.03424 Eigenvalues --- 0.03688 0.04105 0.04299 0.04483 0.04723 Eigenvalues --- 0.04895 0.05208 0.05226 0.05409 0.05689 Eigenvalues --- 0.05814 0.06525 0.06796 0.06978 0.07502 Eigenvalues --- 0.07811 0.08038 0.08580 0.09699 0.10401 Eigenvalues --- 0.11098 0.24827 0.24934 0.25704 0.26316 Eigenvalues --- 0.27136 0.27691 0.28483 0.29408 0.30575 Eigenvalues --- 0.31362 0.31832 0.33229 0.33966 0.46515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35439379D-03 EMin= 1.31603196D-02 Quartic linear search produced a step of 0.50445. Iteration 1 RMS(Cart)= 0.02008722 RMS(Int)= 0.00092662 Iteration 2 RMS(Cart)= 0.00030643 RMS(Int)= 0.00084328 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00084328 Iteration 1 RMS(Cart)= 0.00001386 RMS(Int)= 0.00005701 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00006148 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00007041 Iteration 4 RMS(Cart)= 0.00000697 RMS(Int)= 0.00007981 Iteration 5 RMS(Cart)= 0.00000554 RMS(Int)= 0.00008829 Iteration 6 RMS(Cart)= 0.00000441 RMS(Int)= 0.00009549 Iteration 7 RMS(Cart)= 0.00000351 RMS(Int)= 0.00010144 Iteration 8 RMS(Cart)= 0.00000279 RMS(Int)= 0.00010630 Iteration 9 RMS(Cart)= 0.00000222 RMS(Int)= 0.00011022 Iteration 10 RMS(Cart)= 0.00000177 RMS(Int)= 0.00011337 Iteration 11 RMS(Cart)= 0.00000140 RMS(Int)= 0.00011590 Iteration 12 RMS(Cart)= 0.00000112 RMS(Int)= 0.00011793 Iteration 13 RMS(Cart)= 0.00000089 RMS(Int)= 0.00011955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03188 -0.00061 0.00924 -0.00636 0.00374 2.03563 R2 2.02807 0.00105 -0.00198 0.00415 0.00150 2.02956 R3 2.64062 0.00191 0.01204 0.00269 0.01393 2.65454 R4 5.10110 -0.00148 0.09327 -0.00803 0.08559 5.18669 R5 5.79976 0.00049 0.11691 0.03864 0.15550 5.95527 R6 3.93452 -0.00492 0.00000 0.00000 -0.00001 3.93451 R7 4.63493 -0.00162 -0.00076 0.02114 0.02046 4.65539 R8 4.67749 -0.00214 0.03394 0.01005 0.04409 4.72158 R9 4.53491 -0.00081 0.08808 0.03018 0.11805 4.65296 R10 5.25503 0.00073 0.09600 0.02008 0.11710 5.37214 R11 4.61670 -0.00156 0.00275 0.02723 0.02918 4.64588 R12 2.03773 -0.00158 0.00837 -0.00748 0.00106 2.03879 R13 2.58001 -0.00223 0.02055 -0.01197 0.01009 2.59009 R14 5.14181 0.00011 0.09531 0.00029 0.09582 5.23763 R15 5.20944 0.00013 0.07856 0.00839 0.08802 5.29746 R16 5.42526 0.00035 0.13241 -0.00200 0.13146 5.55671 R17 5.10027 -0.00163 0.03615 0.00819 0.04411 5.14437 R18 5.29292 -0.00027 0.03425 0.01925 0.05554 5.34846 R19 5.81688 0.00200 0.12091 0.04356 0.16401 5.98089 R20 2.02856 0.00058 -0.00612 0.00394 -0.00180 2.02676 R21 2.02963 -0.00043 0.00300 -0.00070 0.00208 2.03171 R22 4.17626 0.00062 0.00001 0.00000 0.00001 4.17627 R23 4.66852 0.00292 0.05581 0.03563 0.09099 4.75950 R24 4.72278 0.00073 -0.01405 0.00707 -0.00771 4.71507 R25 5.25044 -0.00094 0.04366 -0.00667 0.03709 5.28753 R26 4.81602 -0.00029 -0.02006 -0.00655 -0.02640 4.78961 R27 4.79790 0.00109 0.01000 0.00874 0.01879 4.81669 R28 2.02926 -0.00152 0.00674 -0.00417 0.00288 2.03214 R29 2.02655 0.00046 -0.00265 0.00380 0.00044 2.02699 R30 2.57772 -0.00168 0.01760 -0.00769 0.00989 2.58761 R31 2.03872 -0.00169 0.00832 -0.00788 0.00048 2.03920 R32 2.64765 0.00138 0.01403 0.00003 0.01496 2.66261 R33 2.03042 0.00070 -0.00798 0.00649 -0.00167 2.02875 R34 2.03378 0.00045 0.00347 -0.00240 0.00116 2.03493 A1 2.01490 0.00006 -0.00374 -0.00267 -0.00993 2.00497 A2 2.11597 -0.00098 -0.01054 -0.00826 -0.02310 2.09287 A3 2.16749 0.00260 0.03545 0.02025 0.05615 2.22364 A4 2.28441 0.00228 0.02829 0.01759 0.04653 2.33094 A5 1.38211 0.00219 0.04559 0.02049 0.06733 1.44944 A6 1.40174 0.00215 0.04544 0.02014 0.06663 1.46837 A7 2.08507 -0.00070 -0.00585 -0.00313 -0.01130 2.07377 A8 1.09479 0.00136 0.01242 0.01914 0.03172 1.12651 A9 2.12428 0.00168 0.00066 0.01383 0.01417 2.13845 A10 1.43599 0.00111 0.00465 0.01384 0.01900 1.45499 A11 1.62271 0.00020 0.01444 -0.00059 0.01400 1.63670 A12 2.18777 0.00091 0.01027 0.00116 0.01139 2.19916 A13 0.85837 0.00028 -0.01225 -0.00243 -0.01533 0.84304 A14 0.85265 0.00049 -0.01337 -0.00041 -0.01422 0.83843 A15 0.75104 -0.00008 -0.01711 -0.00411 -0.02169 0.72935 A16 1.15821 -0.00009 -0.01864 -0.00757 -0.02661 1.13160 A17 0.88305 0.00014 -0.01698 -0.00258 -0.01979 0.86325 A18 0.74751 0.00073 -0.00376 -0.00017 -0.00456 0.74295 A19 2.03518 0.00028 -0.00458 0.00185 -0.00272 2.03247 A20 2.12643 -0.00058 -0.01065 -0.00046 -0.01351 2.11291 A21 1.68988 -0.00114 -0.01755 -0.00392 -0.02138 1.66850 A22 1.89336 -0.00124 -0.02300 -0.00511 -0.02819 1.86517 A23 2.03915 0.00052 0.00080 0.00783 0.00939 2.04855 A24 1.33366 0.00139 0.02275 0.02564 0.04794 1.38160 A25 1.93748 0.00166 0.00755 0.02673 0.03398 1.97146 A26 1.72326 0.00158 0.01345 0.02165 0.03509 1.75836 A27 1.33259 0.00134 0.01710 0.02087 0.03862 1.37121 A28 1.76612 -0.00005 -0.03820 -0.00114 -0.03941 1.72671 A29 1.96720 -0.00038 -0.04601 -0.00589 -0.05184 1.91536 A30 0.92149 -0.00003 -0.01039 -0.00148 -0.01217 0.90932 A31 1.03025 -0.00049 -0.01446 -0.00562 -0.02028 1.00997 A32 0.77245 -0.00024 -0.01588 -0.00164 -0.01716 0.75529 A33 1.03390 -0.00003 -0.01192 -0.00264 -0.01490 1.01900 A34 0.96054 -0.00067 -0.01213 -0.00762 -0.02011 0.94043 A35 0.77936 -0.00002 -0.01490 -0.00282 -0.01809 0.76126 A36 2.11456 0.00022 -0.00234 -0.00522 -0.00809 2.10647 A37 2.12019 -0.00081 -0.00701 -0.00283 -0.01108 2.10911 A38 2.12907 -0.00025 0.03562 -0.00131 0.03407 2.16314 A39 1.99925 0.00053 -0.00141 0.00678 0.00462 2.00388 A40 1.41670 -0.00025 -0.00634 -0.00079 -0.00688 1.40982 A41 2.10543 -0.00059 -0.00876 -0.00434 -0.01320 2.09224 A42 1.46365 -0.00066 -0.00499 -0.00583 -0.01016 1.45349 A43 1.42534 0.00094 0.00528 0.00866 0.01408 1.43941 A44 1.41155 0.00030 0.00447 0.00431 0.00919 1.42074 A45 2.16245 0.00018 0.00259 0.00424 0.00671 2.16916 A46 0.74733 -0.00044 -0.00303 -0.00320 -0.00680 0.74053 A47 0.83156 -0.00088 -0.00345 -0.00500 -0.00886 0.82270 A48 0.82138 -0.00016 -0.00244 -0.00106 -0.00403 0.81735 A49 0.82942 -0.00027 -0.00549 -0.00248 -0.00858 0.82084 A50 0.83232 -0.00081 -0.00760 -0.00388 -0.01175 0.82057 A51 2.10673 0.00114 0.02101 0.01769 0.03837 2.14509 A52 0.74478 -0.00096 -0.01347 -0.00903 -0.02279 0.72200 A53 1.13399 -0.00074 -0.01196 -0.00812 -0.02030 1.11369 A54 0.87617 -0.00115 -0.01127 -0.00852 -0.01974 0.85643 A55 2.24163 0.00072 0.01459 0.01270 0.02742 2.26905 A56 1.05444 0.00043 0.00279 0.00893 0.01174 1.06618 A57 1.60522 0.00039 0.01100 -0.00014 0.01096 1.61618 A58 0.72606 0.00009 -0.00005 0.00210 0.00177 0.72783 A59 1.34851 0.00145 0.02690 0.01947 0.04664 1.39515 A60 2.04318 0.00018 -0.00621 0.00506 -0.00138 2.04180 A61 1.55329 -0.00043 0.01694 -0.00315 0.01432 1.56762 A62 1.36547 0.00187 0.02586 0.02121 0.04718 1.41265 A63 1.37712 0.00002 -0.00596 0.00297 -0.00290 1.37422 A64 2.16797 -0.00044 0.01569 -0.00221 0.01341 2.18138 A65 2.01435 0.00025 -0.00326 0.00140 -0.00233 2.01202 A66 2.13240 -0.00075 0.00143 -0.00498 -0.00595 2.12645 A67 2.10690 0.00014 -0.00646 -0.00214 -0.00956 2.09734 A68 0.91246 0.00001 -0.00960 -0.00048 -0.01048 0.90199 A69 1.72238 0.00040 -0.01925 0.00210 -0.01727 1.70511 A70 0.77605 0.00028 -0.01801 -0.00077 -0.01854 0.75751 A71 1.01296 -0.00012 -0.01261 -0.00187 -0.01490 0.99806 A72 1.91314 0.00036 -0.02653 0.00014 -0.02661 1.88653 A73 1.34481 0.00133 0.02237 0.02836 0.05056 1.39537 A74 1.97056 0.00162 0.00893 0.02683 0.03565 2.00621 A75 1.76179 0.00144 0.01658 0.02124 0.03789 1.79968 A76 1.68614 -0.00124 -0.03639 0.00184 -0.03487 1.65128 A77 2.06645 0.00034 -0.00083 -0.00418 -0.00490 2.06155 A78 2.11643 -0.00042 -0.01246 0.00279 -0.01198 2.10445 A79 2.00999 0.00044 -0.00155 0.01510 0.01424 2.02424 A80 0.76877 0.00032 -0.00684 -0.00618 -0.01408 0.75469 A81 0.86764 0.00029 -0.00914 -0.00593 -0.01596 0.85168 A82 2.20467 0.00079 0.03310 -0.00951 0.02313 2.22780 A83 1.42860 0.00166 0.00751 0.01481 0.02306 1.45166 A84 1.46803 0.00140 0.02175 0.01064 0.03304 1.50107 A85 0.85306 0.00071 -0.00381 -0.00238 -0.00701 0.84605 A86 2.13602 0.00185 0.00156 0.00823 0.00979 2.14581 A87 1.46366 0.00093 0.01847 0.00686 0.02628 1.48994 A88 2.24773 0.00176 0.01590 0.00603 0.02192 2.26965 A89 2.10360 -0.00164 -0.01189 -0.01180 -0.02584 2.07776 A90 2.09112 -0.00078 -0.01434 -0.00051 -0.01815 2.07297 A91 1.98230 0.00073 -0.00016 0.00641 0.00396 1.98626 D1 0.38368 0.00160 0.04639 -0.00607 0.03904 0.42271 D2 3.08657 0.00230 0.00585 0.01911 0.02481 3.11139 D3 2.19107 0.00276 0.05342 0.02243 0.07428 2.26535 D4 1.84464 0.00269 0.06072 0.02163 0.08014 1.92479 D5 3.12206 -0.00303 -0.02614 -0.04695 -0.07246 3.04959 D6 -0.45823 -0.00232 -0.06668 -0.02178 -0.08668 -0.54492 D7 -1.35374 -0.00186 -0.01912 -0.01845 -0.03722 -1.39096 D8 -1.70016 -0.00193 -0.01182 -0.01925 -0.03135 -1.73152 D9 -2.11124 -0.00111 -0.00020 -0.02394 -0.02429 -2.13553 D10 0.59166 -0.00040 -0.04074 0.00124 -0.03851 0.55314 D11 -0.30385 0.00006 0.00683 0.00457 0.01095 -0.29290 D12 -0.65027 -0.00001 0.01412 0.00376 0.01682 -0.63346 D13 -1.37721 -0.00136 -0.01691 -0.02900 -0.04657 -1.42379 D14 1.32568 -0.00066 -0.05745 -0.00383 -0.06079 1.26489 D15 0.43018 -0.00019 -0.00988 -0.00050 -0.01133 0.41885 D16 0.08375 -0.00026 -0.00259 -0.00130 -0.00546 0.07829 D17 -2.56764 0.00065 0.00196 0.00609 0.00772 -2.55992 D18 -2.14132 0.00090 -0.00946 0.00485 -0.00535 -2.14667 D19 -2.08630 0.00072 0.00624 0.00385 0.00988 -2.07641 D20 -1.65997 0.00097 -0.00518 0.00260 -0.00319 -1.66316 D21 -3.09593 0.00006 -0.00043 0.00270 0.00189 -3.09404 D22 -2.66960 0.00031 -0.01185 0.00145 -0.01119 -2.68079 D23 0.90467 -0.00128 -0.01379 -0.00230 -0.01589 0.88878 D24 0.46498 0.00062 0.05566 0.00127 0.05595 0.52093 D25 -3.02652 0.00048 0.01269 -0.00181 0.01048 -3.01604 D26 -1.27270 0.00099 0.04075 0.00716 0.04715 -1.22554 D27 -3.11625 0.00127 0.01400 0.02509 0.03868 -3.07757 D28 -0.32456 0.00112 -0.02896 0.02200 -0.00679 -0.33135 D29 1.42926 0.00164 -0.00090 0.03097 0.02988 1.45914 D30 1.31901 -0.00074 0.02044 -0.00240 0.01747 1.33647 D31 -2.17249 -0.00088 -0.02252 -0.00548 -0.02800 -2.20049 D32 -0.41867 -0.00037 0.00554 0.00348 0.00867 -0.41000 D33 1.67113 -0.00034 0.01475 0.00020 0.01511 1.68623 D34 -1.82037 -0.00048 -0.02821 -0.00288 -0.03036 -1.85073 D35 -0.06655 0.00003 -0.00015 0.00608 0.00631 -0.06024 D36 1.67640 -0.00017 0.00615 -0.00248 0.00434 1.68075 D37 2.67962 0.00051 0.01252 0.00375 0.01728 2.69690 D38 2.14666 0.00026 0.01330 -0.00051 0.01368 2.16034 D39 2.09768 -0.00069 -0.00353 -0.00305 -0.00649 2.09118 D40 3.10090 0.00000 0.00283 0.00318 0.00644 3.10734 D41 2.56794 -0.00026 0.00361 -0.00107 0.00284 2.57078 D42 2.55361 -0.00021 -0.00370 -0.00047 -0.00405 2.54955 D43 -2.72636 0.00047 0.00266 0.00576 0.00888 -2.71747 D44 3.02387 0.00022 0.00345 0.00150 0.00528 3.02915 D45 2.43227 0.00010 -0.00594 -0.00325 -0.00921 2.42306 D46 3.11197 0.00037 -0.00586 0.00589 -0.00014 3.11183 D47 -3.13534 -0.00050 0.00252 -0.00147 0.00120 -3.13414 D48 -2.45564 -0.00023 0.00260 0.00767 0.01027 -2.44537 D49 1.70706 0.00040 -0.00399 0.00737 0.00339 1.71046 D50 2.38677 0.00067 -0.00392 0.01651 0.01246 2.39923 D51 1.53713 -0.00053 -0.00978 -0.01382 -0.02270 1.51443 D52 2.57186 -0.00056 -0.01291 -0.01837 -0.03116 2.54070 D53 2.08480 -0.00036 -0.01319 -0.01480 -0.02834 2.05646 D54 -2.65630 0.00051 -0.01557 0.00098 -0.01393 -2.67024 D55 -1.62158 0.00048 -0.01871 -0.00358 -0.02239 -1.64397 D56 -2.10864 0.00067 -0.01898 -0.00001 -0.01957 -2.12820 D57 -3.09509 0.00017 -0.00113 0.00301 0.00213 -3.09296 D58 -2.06036 0.00014 -0.00426 -0.00154 -0.00633 -2.06669 D59 -2.54742 0.00034 -0.00454 0.00203 -0.00351 -2.55092 D60 2.73101 0.00006 0.00412 0.00149 0.00557 2.73658 D61 -2.51745 0.00003 0.00099 -0.00306 -0.00288 -2.52034 D62 -3.00451 0.00022 0.00072 0.00051 -0.00006 -3.00457 D63 -0.91661 0.00188 0.00626 0.01162 0.01658 -0.90003 D64 -1.99564 -0.00060 -0.01765 -0.00149 -0.01863 -2.01427 D65 -1.71264 0.00001 -0.00339 0.00426 0.00095 -1.71169 D66 -1.24773 0.00033 -0.00893 0.00502 -0.00346 -1.25118 D67 -0.07717 0.00088 0.00116 0.02404 0.02481 -0.05236 D68 -2.12414 0.00043 0.00856 0.00288 0.01165 -2.11250 D69 2.55397 -0.00020 0.00124 -0.00083 0.00103 2.55500 D70 3.01888 0.00012 -0.00429 -0.00007 -0.00337 3.01551 D71 -2.09374 0.00066 0.00580 0.01895 0.02489 -2.06885 D72 2.14247 0.00022 0.01320 -0.00221 0.01173 2.15420 D73 3.11082 -0.00025 0.00065 0.00002 0.00092 3.11174 D74 -2.70745 0.00007 -0.00488 0.00079 -0.00348 -2.71093 D75 -1.53689 0.00062 0.00521 0.01981 0.02478 -1.51211 D76 2.69931 0.00017 0.01261 -0.00135 0.01162 2.71094 D77 2.07230 -0.00017 0.00195 0.00143 0.00398 2.07629 D78 2.53722 0.00015 -0.00358 0.00220 -0.00042 2.53680 D79 -2.57541 0.00070 0.00651 0.02122 0.02784 -2.54757 D80 1.66080 0.00026 0.01391 0.00006 0.01468 1.67548 D81 0.30813 -0.00096 -0.00379 -0.00706 -0.01048 0.29765 D82 0.66336 -0.00066 -0.01147 -0.00590 -0.01640 0.64695 D83 2.15634 0.00120 0.00130 0.02631 0.02778 2.18413 D84 -0.52009 0.00021 0.04165 -0.01075 0.03031 -0.48978 D85 -0.82485 -0.00019 0.00803 0.00121 0.00949 -0.81537 D86 -0.46962 0.00011 0.00034 0.00237 0.00356 -0.46607 D87 1.02336 0.00197 0.01311 0.03458 0.04775 1.07111 D88 -1.65307 0.00099 0.05346 -0.00248 0.05027 -1.60280 D89 -0.41292 -0.00005 0.01212 0.00348 0.01653 -0.39639 D90 -0.05769 0.00026 0.00444 0.00464 0.01060 -0.04709 D91 1.43530 0.00211 0.01721 0.03685 0.05479 1.49008 D92 -1.24113 0.00113 0.05755 -0.00021 0.05731 -1.18382 D93 -2.12068 -0.00179 -0.03544 -0.02101 -0.05629 -2.17698 D94 -1.76545 -0.00149 -0.04312 -0.01985 -0.06222 -1.82768 D95 -0.27247 0.00037 -0.03035 0.01236 -0.01804 -0.29050 D96 -2.94890 -0.00061 0.01000 -0.02470 -0.01551 -2.96441 D97 1.29156 -0.00022 0.00999 0.00446 0.01427 1.30583 D98 1.64679 0.00009 0.00231 0.00562 0.00834 1.65513 D99 3.13978 0.00195 0.01508 0.03783 0.05253 -3.09088 D100 0.46335 0.00096 0.05542 0.00077 0.05506 0.51840 D101 0.41828 -0.00013 -0.00445 -0.00204 -0.00639 0.41190 D102 -1.38384 -0.00171 -0.03060 -0.00578 -0.03463 -1.41848 D103 2.26709 0.00186 0.04027 0.00557 0.04468 2.31177 D104 1.26917 -0.00028 -0.04249 0.00042 -0.04152 1.22765 D105 -0.53296 -0.00186 -0.06864 -0.00332 -0.06977 -0.60272 D106 3.11797 0.00171 0.00223 0.00803 0.00954 3.12752 D107 -1.42131 -0.00122 -0.00362 -0.03082 -0.03445 -1.45576 D108 3.05974 -0.00280 -0.02976 -0.03456 -0.06270 2.99704 D109 0.42749 0.00076 0.04110 -0.02321 0.01661 0.44410 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.122404 0.001800 NO RMS Displacement 0.020147 0.001200 NO Predicted change in Energy=-2.523450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037404 -0.256322 0.670172 2 1 0 -0.870112 -0.294797 1.249231 3 1 0 -0.080330 0.116868 -0.329999 4 6 0 1.273406 -0.085627 1.315471 5 1 0 1.323362 -0.395106 2.347807 6 6 0 2.445544 -0.068561 0.605265 7 1 0 2.467264 0.285591 -0.406858 8 1 0 3.395167 -0.053192 1.109141 9 6 0 2.533370 -2.206275 0.051623 10 1 0 3.443613 -2.094312 -0.509921 11 1 0 2.659427 -2.510169 1.072559 12 6 0 1.318037 -2.347221 -0.563268 13 1 0 1.240414 -2.075406 -1.604684 14 6 0 0.124935 -2.278706 0.183104 15 1 0 0.113989 -2.664238 1.184998 16 1 0 -0.815239 -2.380334 -0.331998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077207 0.000000 3 H 1.073999 1.813061 0.000000 4 C 1.404724 2.154718 2.140369 0.000000 5 H 2.118350 2.455250 3.066449 1.078883 0.000000 6 C 2.416321 3.385181 2.699841 1.370618 2.098184 7 H 2.712542 3.770618 2.554331 2.128267 3.059418 8 H 3.392423 4.274412 3.765518 2.132016 2.437945 9 C 3.227191 4.083099 3.517678 2.771636 3.164950 10 H 4.046367 4.994105 4.164116 3.475150 3.943270 11 H 3.480912 4.170938 4.046574 2.803295 2.807992 12 C 2.744677 3.505081 2.842812 2.940486 3.505016 13 H 3.151392 3.971110 2.859240 3.533782 4.295634 14 C 2.082051 2.462243 2.458492 2.722285 3.109681 15 H 2.463528 2.566482 3.172937 2.830284 2.821997 16 H 2.498553 2.617777 2.603097 3.513157 3.961829 6 7 8 9 10 6 C 0.000000 7 H 1.072515 0.000000 8 H 1.075133 1.809429 0.000000 9 C 2.209990 2.534555 2.548883 0.000000 10 H 2.518621 2.574455 2.605741 1.075365 0.000000 11 H 2.495108 3.168892 2.565033 1.072638 1.814423 12 C 2.798041 2.876957 3.517668 1.369303 2.141233 13 H 3.219261 2.917920 4.012127 2.105283 2.460274 14 C 3.232366 3.522809 4.062620 2.413109 3.395277 15 H 3.536917 4.095534 4.193978 2.710660 3.779413 16 H 4.105540 4.229371 5.021951 3.375003 4.272152 11 12 13 14 15 11 H 0.000000 12 C 2.121747 0.000000 13 H 3.061086 1.079099 0.000000 14 C 2.695989 1.408992 2.117028 0.000000 15 H 2.552574 2.146315 3.065596 1.073567 0.000000 16 H 3.750058 2.146031 2.436887 1.076840 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954457 -1.255912 0.258147 2 1 0 1.170485 -2.199059 -0.215329 3 1 0 0.821232 -1.304857 1.322727 4 6 0 1.427383 -0.061846 -0.310884 5 1 0 1.630668 -0.081836 -1.370254 6 6 0 1.136842 1.153508 0.252225 7 1 0 0.983870 1.244259 1.309889 8 1 0 1.401263 2.069011 -0.245618 9 6 0 -1.012819 1.251099 -0.251250 10 1 0 -1.155541 2.196722 0.240518 11 1 0 -0.808398 1.307845 -1.302698 12 6 0 -1.444928 0.076065 0.303339 13 1 0 -1.686334 0.068577 1.355062 14 6 0 -1.062194 -1.161505 -0.250912 15 1 0 -0.941568 -1.241225 -1.314699 16 1 0 -1.408110 -2.067889 0.216414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482370 3.7852603 2.3819849 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 228.9121498110 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) = -231.616083886 A.U. after 14 cycles Convg = 0.4121D-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 -0.001058968 -0.028024270 -0.005666711 2 1 0.001946003 0.004042305 -0.000226402 3 1 -0.000749056 0.003192153 0.000904768 4 6 0.006129062 -0.012218921 -0.004082826 5 1 -0.000228159 0.008079723 0.000911219 6 6 -0.004412132 0.005381262 0.007344428 7 1 -0.001160418 -0.000791405 -0.000686158 8 1 -0.001194700 0.000890650 0.000712796 9 6 -0.002056587 -0.002187836 -0.004726168 10 1 -0.001690595 -0.004343383 -0.001167852 11 1 0.000271348 -0.001004882 -0.000378394 12 6 0.002664971 0.016421898 0.004202533 13 1 0.001880675 -0.007350177 -0.000284098 14 6 -0.002197545 0.020340290 0.002475026 15 1 0.000961348 -0.001778608 0.000410994 16 1 0.000894753 -0.000648799 0.000256846 ------------------------------------------------------------------- Cartesian Forces: Max 0.028024270 RMS 0.006559912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004839097 RMS 0.001048103 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.33D-03 DEPred=-2.52D-03 R= 1.32D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 2.4000D+00 1.6346D+00 Trust test= 1.32D+00 RLast= 5.45D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01047 0.01846 0.02245 0.02837 0.03398 Eigenvalues --- 0.03597 0.03938 0.04120 0.04493 0.04650 Eigenvalues --- 0.04808 0.05176 0.05235 0.05352 0.05713 Eigenvalues --- 0.05867 0.06447 0.06641 0.07020 0.07399 Eigenvalues --- 0.07868 0.08009 0.08673 0.09668 0.10382 Eigenvalues --- 0.11075 0.24759 0.24985 0.25801 0.26184 Eigenvalues --- 0.26914 0.27583 0.28359 0.29350 0.30235 Eigenvalues --- 0.31062 0.31700 0.33153 0.34113 0.46073 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.64769636D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49370 -0.49370 Iteration 1 RMS(Cart)= 0.01345731 RMS(Int)= 0.00040476 Iteration 2 RMS(Cart)= 0.00017525 RMS(Int)= 0.00034178 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034178 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001482 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00001679 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001856 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03563 -0.00066 0.00185 -0.00233 0.00005 2.03567 R2 2.02956 0.00109 0.00074 0.00167 0.00248 2.03204 R3 2.65454 0.00131 0.00688 0.00273 0.00939 2.66394 R4 5.18669 -0.00268 0.04225 -0.02603 0.01655 5.20323 R5 5.95527 -0.00102 0.07677 0.01809 0.09418 6.04945 R6 3.93451 -0.00484 -0.00001 0.00000 0.00000 3.93451 R7 4.65539 -0.00185 0.01010 0.01413 0.02425 4.67964 R8 4.72158 -0.00261 0.02177 0.00477 0.02652 4.74810 R9 4.65296 -0.00226 0.05828 0.01514 0.07308 4.72605 R10 5.37214 -0.00052 0.05781 -0.00369 0.05428 5.42641 R11 4.64588 -0.00196 0.01440 0.02163 0.03591 4.68179 R12 2.03879 -0.00128 0.00052 -0.00211 -0.00121 2.03759 R13 2.59009 -0.00412 0.00498 -0.00969 -0.00432 2.58578 R14 5.23763 -0.00133 0.04731 -0.01787 0.02968 5.26731 R15 5.29746 -0.00103 0.04346 -0.00980 0.03391 5.33137 R16 5.55671 -0.00187 0.06490 -0.03268 0.03256 5.58927 R17 5.14437 -0.00237 0.02178 -0.00011 0.02154 5.16591 R18 5.34846 -0.00049 0.02742 0.00900 0.03689 5.38535 R19 5.98089 0.00034 0.08097 0.02461 0.10491 6.08580 R20 2.02676 0.00090 -0.00089 0.00037 -0.00033 2.02643 R21 2.03171 -0.00105 0.00103 -0.00089 0.00009 2.03180 R22 4.17627 0.00128 0.00001 0.00000 0.00004 4.17632 R23 4.75950 0.00239 0.04492 0.02473 0.06930 4.82880 R24 4.71507 0.00079 -0.00380 0.00502 0.00105 4.71612 R25 5.28753 -0.00205 0.01831 -0.01589 0.00245 5.28998 R26 4.78961 0.00003 -0.01304 -0.00902 -0.02206 4.76756 R27 4.81669 0.00137 0.00928 0.00871 0.01797 4.83466 R28 2.03214 -0.00214 0.00142 -0.00178 -0.00001 2.03214 R29 2.02699 0.00038 0.00022 0.00103 0.00119 2.02818 R30 2.58761 -0.00377 0.00488 -0.00789 -0.00301 2.58460 R31 2.03920 -0.00129 0.00024 -0.00232 -0.00164 2.03756 R32 2.66261 0.00081 0.00739 -0.00091 0.00669 2.66930 R33 2.02875 0.00149 -0.00083 0.00234 0.00162 2.03037 R34 2.03493 0.00051 0.00057 -0.00133 -0.00064 2.03429 A1 2.00497 -0.00041 -0.00490 -0.00440 -0.01170 1.99327 A2 2.09287 -0.00037 -0.01140 -0.00268 -0.01588 2.07700 A3 2.22364 0.00186 0.02772 0.01386 0.04202 2.26566 A4 2.33094 0.00152 0.02297 0.01010 0.03354 2.36449 A5 1.44944 0.00116 0.03324 0.01128 0.04517 1.49461 A6 1.46837 0.00118 0.03290 0.00960 0.04306 1.51143 A7 2.07377 -0.00068 -0.00558 -0.00303 -0.00990 2.06387 A8 1.12651 0.00112 0.01566 0.01371 0.02951 1.15602 A9 2.13845 0.00155 0.00700 0.01103 0.01800 2.15645 A10 1.45499 0.00086 0.00938 0.01176 0.02148 1.47647 A11 1.63670 -0.00008 0.00691 -0.00367 0.00319 1.63989 A12 2.19916 0.00078 0.00562 -0.00200 0.00357 2.20273 A13 0.84304 0.00063 -0.00757 0.00087 -0.00684 0.83620 A14 0.83843 0.00068 -0.00702 0.00348 -0.00366 0.83477 A15 0.72935 0.00001 -0.01071 -0.00084 -0.01171 0.71764 A16 1.13160 0.00034 -0.01314 -0.00360 -0.01696 1.11464 A17 0.86325 0.00034 -0.00977 0.00051 -0.00932 0.85393 A18 0.74295 0.00070 -0.00225 -0.00085 -0.00326 0.73969 A19 2.03247 0.00028 -0.00134 0.00405 0.00256 2.03502 A20 2.11291 -0.00020 -0.00667 0.00514 -0.00207 2.11084 A21 1.66850 -0.00102 -0.01056 0.00203 -0.00842 1.66007 A22 1.86517 -0.00096 -0.01392 0.00198 -0.01191 1.85325 A23 2.04855 0.00037 0.00464 0.00533 0.01026 2.05880 A24 1.38160 0.00111 0.02367 0.02282 0.04651 1.42810 A25 1.97146 0.00145 0.01678 0.02806 0.04480 2.01626 A26 1.75836 0.00144 0.01733 0.02195 0.03927 1.79762 A27 1.37121 0.00107 0.01907 0.02184 0.04147 1.41268 A28 1.72671 0.00040 -0.01946 0.00797 -0.01161 1.71509 A29 1.91536 0.00047 -0.02559 0.00514 -0.02058 1.89478 A30 0.90932 -0.00020 -0.00601 0.00211 -0.00391 0.90542 A31 1.00997 -0.00025 -0.01001 -0.00058 -0.01057 0.99940 A32 0.75529 -0.00023 -0.00847 0.00238 -0.00604 0.74924 A33 1.01900 -0.00001 -0.00736 0.00171 -0.00571 1.01329 A34 0.94043 -0.00033 -0.00993 -0.00150 -0.01148 0.92896 A35 0.76126 0.00036 -0.00893 0.00105 -0.00794 0.75332 A36 2.10647 0.00044 -0.00399 -0.00281 -0.00683 2.09964 A37 2.10911 -0.00045 -0.00547 0.00168 -0.00423 2.10488 A38 2.16314 -0.00072 0.01682 -0.00917 0.00760 2.17074 A39 2.00388 0.00018 0.00228 0.00347 0.00559 2.00947 A40 1.40982 -0.00049 -0.00340 -0.00264 -0.00593 1.40389 A41 2.09224 -0.00090 -0.00651 -0.00534 -0.01187 2.08036 A42 1.45349 -0.00069 -0.00502 -0.00648 -0.01136 1.44213 A43 1.43941 0.00090 0.00695 0.00733 0.01436 1.45377 A44 1.42074 0.00022 0.00454 0.00475 0.00945 1.43018 A45 2.16916 -0.00012 0.00331 0.00574 0.00903 2.17818 A46 0.74053 -0.00065 -0.00336 -0.00261 -0.00619 0.73434 A47 0.82270 -0.00122 -0.00437 -0.00285 -0.00742 0.81529 A48 0.81735 -0.00032 -0.00199 0.00041 -0.00172 0.81563 A49 0.82084 -0.00040 -0.00423 -0.00002 -0.00438 0.81646 A50 0.82057 -0.00106 -0.00580 -0.00035 -0.00620 0.81438 A51 2.14509 0.00052 0.01894 0.01463 0.03370 2.17880 A52 0.72200 -0.00106 -0.01125 -0.00521 -0.01655 0.70545 A53 1.11369 -0.00072 -0.01002 -0.00464 -0.01478 1.09891 A54 0.85643 -0.00131 -0.00974 -0.00473 -0.01431 0.84212 A55 2.26905 0.00018 0.01354 0.01009 0.02399 2.29304 A56 1.06618 0.00038 0.00580 0.00655 0.01246 1.07864 A57 1.61618 0.00043 0.00541 -0.00332 0.00196 1.61814 A58 0.72783 -0.00010 0.00087 0.00074 0.00153 0.72936 A59 1.39515 0.00099 0.02302 0.01327 0.03654 1.43169 A60 2.04180 -0.00009 -0.00068 0.00385 0.00308 2.04489 A61 1.56762 -0.00056 0.00707 -0.00688 0.00033 1.56794 A62 1.41265 0.00149 0.02329 0.01482 0.03831 1.45096 A63 1.37422 -0.00024 -0.00143 0.00275 0.00140 1.37562 A64 2.18138 -0.00079 0.00662 -0.00670 -0.00011 2.18127 A65 2.01202 -0.00021 -0.00115 0.00009 -0.00160 2.01042 A66 2.12645 -0.00066 -0.00294 -0.00480 -0.00882 2.11763 A67 2.09734 0.00069 -0.00472 0.00116 -0.00399 2.09336 A68 0.90199 -0.00013 -0.00517 0.00397 -0.00132 0.90066 A69 1.70511 0.00075 -0.00853 0.00815 -0.00046 1.70465 A70 0.75751 0.00044 -0.00916 0.00293 -0.00634 0.75116 A71 0.99806 -0.00013 -0.00736 0.00292 -0.00465 0.99340 A72 1.88653 0.00084 -0.01314 0.00786 -0.00548 1.88105 A73 1.39537 0.00097 0.02496 0.02427 0.04936 1.44473 A74 2.00621 0.00137 0.01760 0.02736 0.04499 2.05120 A75 1.79968 0.00130 0.01871 0.02209 0.04092 1.84060 A76 1.65128 -0.00093 -0.01721 0.01152 -0.00586 1.64542 A77 2.06155 0.00042 -0.00242 0.00150 -0.00132 2.06023 A78 2.10445 0.00002 -0.00591 0.00714 0.00083 2.10528 A79 2.02424 0.00016 0.00703 0.01072 0.01766 2.04190 A80 0.75469 0.00034 -0.00695 -0.00437 -0.01168 0.74301 A81 0.85168 0.00048 -0.00788 -0.00163 -0.00980 0.84188 A82 2.22780 0.00047 0.01142 -0.01560 -0.00443 2.22337 A83 1.45166 0.00102 0.01138 0.01011 0.02180 1.47346 A84 1.50107 0.00083 0.01631 0.00463 0.02122 1.52229 A85 0.84605 0.00070 -0.00346 -0.00142 -0.00520 0.84085 A86 2.14581 0.00141 0.00483 0.00526 0.01005 2.15585 A87 1.48994 0.00064 0.01298 0.00436 0.01774 1.50768 A88 2.26965 0.00139 0.01082 0.00403 0.01486 2.28451 A89 2.07776 -0.00091 -0.01276 -0.00553 -0.01887 2.05889 A90 2.07297 -0.00019 -0.00896 0.00510 -0.00468 2.06829 A91 1.98626 -0.00023 0.00196 0.00195 0.00298 1.98925 D1 0.42271 0.00070 0.01927 -0.01867 -0.00011 0.42260 D2 3.11139 0.00190 0.01225 0.01736 0.02903 3.14042 D3 2.26535 0.00168 0.03667 0.01117 0.04716 2.31251 D4 1.92479 0.00159 0.03957 0.00959 0.04832 1.97311 D5 3.04959 -0.00255 -0.03577 -0.04155 -0.07692 2.97268 D6 -0.54492 -0.00134 -0.04279 -0.00552 -0.04777 -0.59268 D7 -1.39096 -0.00156 -0.01838 -0.01172 -0.02964 -1.42060 D8 -1.73152 -0.00165 -0.01548 -0.01329 -0.02848 -1.76000 D9 -2.13553 -0.00116 -0.01199 -0.02717 -0.03916 -2.17469 D10 0.55314 0.00005 -0.01901 0.00886 -0.01001 0.54313 D11 -0.29290 -0.00017 0.00541 0.00267 0.00812 -0.28478 D12 -0.63346 -0.00026 0.00830 0.00110 0.00928 -0.62418 D13 -1.42379 -0.00133 -0.02299 -0.02876 -0.05201 -1.47580 D14 1.26489 -0.00013 -0.03001 0.00727 -0.02287 1.24202 D15 0.41885 -0.00035 -0.00559 0.00107 -0.00474 0.41411 D16 0.07829 -0.00043 -0.00270 -0.00050 -0.00358 0.07471 D17 -2.55992 0.00031 0.00381 0.00345 0.00731 -2.55261 D18 -2.14667 0.00068 -0.00264 0.00563 0.00292 -2.14374 D19 -2.07641 0.00035 0.00488 0.00021 0.00507 -2.07134 D20 -1.66316 0.00072 -0.00157 0.00240 0.00069 -1.66248 D21 -3.09404 0.00001 0.00093 0.00358 0.00447 -3.08957 D22 -2.68079 0.00038 -0.00552 0.00576 0.00008 -2.68070 D23 0.88878 -0.00077 -0.00785 0.00128 -0.00679 0.88199 D24 0.52093 -0.00018 0.02762 -0.01354 0.01394 0.53487 D25 -3.01604 0.00033 0.00518 -0.00584 -0.00065 -3.01669 D26 -1.22554 0.00069 0.02328 -0.00099 0.02223 -1.20331 D27 -3.07757 0.00101 0.01910 0.02249 0.04151 -3.03606 D28 -0.33135 0.00153 -0.00335 0.03019 0.02691 -0.30444 D29 1.45914 0.00188 0.01475 0.03504 0.04980 1.50894 D30 1.33647 -0.00103 0.00862 -0.00965 -0.00113 1.33534 D31 -2.20049 -0.00052 -0.01382 -0.00195 -0.01573 -2.21622 D32 -0.41000 -0.00016 0.00428 0.00290 0.00716 -0.40284 D33 1.68623 -0.00060 0.00746 -0.00750 -0.00012 1.68612 D34 -1.85073 -0.00009 -0.01499 0.00021 -0.01471 -1.86544 D35 -0.06024 0.00027 0.00311 0.00505 0.00817 -0.05207 D36 1.68075 -0.00008 0.00214 -0.00056 0.00174 1.68249 D37 2.69690 0.00054 0.00853 0.00072 0.00952 2.70643 D38 2.16034 0.00038 0.00675 -0.00229 0.00469 2.16503 D39 2.09118 -0.00061 -0.00321 -0.00013 -0.00328 2.08790 D40 3.10734 0.00001 0.00318 0.00116 0.00450 3.11184 D41 2.57078 -0.00015 0.00140 -0.00185 -0.00033 2.57044 D42 2.54955 -0.00005 -0.00200 0.00043 -0.00156 2.54799 D43 -2.71747 0.00056 0.00439 0.00171 0.00623 -2.71125 D44 3.02915 0.00040 0.00261 -0.00130 0.00139 3.03054 D45 2.42306 0.00019 -0.00455 -0.00178 -0.00636 2.41670 D46 3.11183 0.00043 -0.00007 0.00348 0.00337 3.11520 D47 -3.13414 -0.00064 0.00059 -0.00221 -0.00161 -3.13575 D48 -2.44537 -0.00040 0.00507 0.00305 0.00811 -2.43725 D49 1.71046 0.00004 0.00167 0.00353 0.00525 1.71570 D50 2.39923 0.00028 0.00615 0.00880 0.01497 2.41420 D51 1.51443 -0.00036 -0.01121 -0.01171 -0.02264 1.49179 D52 2.54070 -0.00047 -0.01538 -0.01642 -0.03182 2.50888 D53 2.05646 -0.00041 -0.01399 -0.01365 -0.02782 2.02864 D54 -2.67024 0.00058 -0.00688 0.00284 -0.00377 -2.67401 D55 -1.64397 0.00048 -0.01105 -0.00187 -0.01295 -1.65691 D56 -2.12820 0.00053 -0.00966 0.00090 -0.00895 -2.13716 D57 -3.09296 0.00015 0.00105 0.00268 0.00404 -3.08892 D58 -2.06669 0.00005 -0.00312 -0.00203 -0.00513 -2.07182 D59 -2.55092 0.00010 -0.00173 0.00074 -0.00114 -2.55206 D60 2.73658 -0.00002 0.00275 0.00163 0.00461 2.74119 D61 -2.52034 -0.00012 -0.00142 -0.00307 -0.00457 -2.52490 D62 -3.00457 -0.00007 -0.00003 -0.00031 -0.00057 -3.00514 D63 -0.90003 0.00096 0.00819 0.00575 0.01362 -0.88641 D64 -2.01427 0.00007 -0.00920 0.00462 -0.00465 -2.01891 D65 -1.71169 -0.00011 0.00047 0.00090 0.00133 -1.71036 D66 -1.25118 0.00031 -0.00171 0.00140 -0.00027 -1.25146 D67 -0.05236 0.00048 0.01225 0.01691 0.02920 -0.02316 D68 -2.11250 0.00031 0.00575 -0.00263 0.00313 -2.10937 D69 2.55500 0.00018 0.00051 0.00006 0.00071 2.55572 D70 3.01551 0.00060 -0.00167 0.00056 -0.00089 3.01462 D71 -2.06885 0.00077 0.01229 0.01606 0.02859 -2.04027 D72 2.15420 0.00060 0.00579 -0.00347 0.00252 2.15671 D73 3.11174 -0.00010 0.00046 -0.00151 -0.00125 3.11050 D74 -2.71093 0.00032 -0.00172 -0.00101 -0.00284 -2.71378 D75 -1.51211 0.00049 0.01223 0.01450 0.02663 -1.48549 D76 2.71094 0.00032 0.00574 -0.00504 0.00056 2.71149 D77 2.07629 0.00003 0.00197 0.00100 0.00297 2.07926 D78 2.53680 0.00045 -0.00021 0.00150 0.00137 2.53817 D79 -2.54757 0.00062 0.01375 0.01701 0.03085 -2.51672 D80 1.67548 0.00045 0.00725 -0.00253 0.00477 1.68026 D81 0.29765 -0.00092 -0.00517 -0.00717 -0.01231 0.28534 D82 0.64695 -0.00056 -0.00810 -0.00514 -0.01315 0.63381 D83 2.18413 0.00115 0.01372 0.02796 0.04166 2.22578 D84 -0.48978 -0.00032 0.01496 -0.02054 -0.00557 -0.49534 D85 -0.81537 -0.00016 0.00468 -0.00224 0.00252 -0.81285 D86 -0.46607 0.00020 0.00176 -0.00022 0.00169 -0.46438 D87 1.07111 0.00191 0.02357 0.03288 0.05649 1.12760 D88 -1.60280 0.00044 0.02482 -0.01562 0.00927 -1.59353 D89 -0.39639 -0.00008 0.00816 -0.00206 0.00630 -0.39009 D90 -0.04709 0.00028 0.00523 -0.00003 0.00547 -0.04162 D91 1.49008 0.00199 0.02705 0.03306 0.06027 1.55036 D92 -1.18382 0.00052 0.02829 -0.01544 0.01305 -1.17077 D93 -2.17698 -0.00107 -0.02779 -0.01424 -0.04186 -2.21883 D94 -1.82768 -0.00071 -0.03072 -0.01221 -0.04269 -1.87037 D95 -0.29050 0.00100 -0.00890 0.02088 0.01211 -0.27839 D96 -2.96441 -0.00047 -0.00766 -0.02761 -0.03511 -2.99952 D97 1.30583 -0.00040 0.00705 -0.00186 0.00506 1.31089 D98 1.65513 -0.00004 0.00412 0.00017 0.00423 1.65936 D99 -3.09088 0.00167 0.02594 0.03326 0.05903 -3.03185 D100 0.51840 0.00019 0.02718 -0.01524 0.01181 0.53021 D101 0.41190 -0.00028 -0.00315 0.00045 -0.00256 0.40934 D102 -1.41848 -0.00130 -0.01710 0.00284 -0.01357 -1.43205 D103 2.31177 0.00118 0.02206 -0.00057 0.02124 2.33300 D104 1.22765 0.00021 -0.02050 0.01186 -0.00857 1.21908 D105 -0.60272 -0.00081 -0.03445 0.01425 -0.01958 -0.62231 D106 3.12752 0.00167 0.00471 0.01084 0.01523 -3.14044 D107 -1.45576 -0.00131 -0.01701 -0.03332 -0.05053 -1.50630 D108 2.99704 -0.00233 -0.03095 -0.03092 -0.06154 2.93550 D109 0.44410 0.00016 0.00820 -0.03434 -0.02673 0.41737 Item Value Threshold Converged? Maximum Force 0.004108 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.096565 0.001800 NO RMS Displacement 0.013467 0.001200 NO Predicted change in Energy=-1.193584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031665 -0.259727 0.677287 2 1 0 -0.870278 -0.260239 1.266291 3 1 0 -0.088816 0.141114 -0.313220 4 6 0 1.270639 -0.077703 1.324632 5 1 0 1.313594 -0.344006 2.368590 6 6 0 2.440809 -0.071589 0.615406 7 1 0 2.457664 0.279786 -0.397593 8 1 0 3.388326 -0.047389 1.122985 9 6 0 2.536456 -2.203460 0.040836 10 1 0 3.444872 -2.123778 -0.529103 11 1 0 2.662318 -2.517430 1.059405 12 6 0 1.322324 -2.346294 -0.572446 13 1 0 1.255663 -2.118011 -1.624121 14 6 0 0.125975 -2.278193 0.175455 15 1 0 0.129726 -2.684583 1.170053 16 1 0 -0.810687 -2.396305 -0.341814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077231 0.000000 3 H 1.075310 1.807379 0.000000 4 C 1.409696 2.149475 2.139756 0.000000 5 H 2.123900 2.447728 3.064996 1.078245 0.000000 6 C 2.417270 3.379723 2.703070 1.368333 2.102018 7 H 2.707750 3.759698 2.551648 2.122000 3.057741 8 H 3.392772 4.266327 3.766794 2.127482 2.438037 9 C 3.233751 4.108976 3.537575 2.787340 3.220466 10 H 4.071860 5.031574 4.202772 3.514263 4.013298 11 H 3.487631 4.197255 4.064566 2.821238 2.873464 12 C 2.753433 3.541198 2.871535 2.957715 3.557938 13 H 3.201230 4.040474 2.937641 3.585837 4.369462 14 C 2.082051 2.500916 2.477496 2.733682 3.156162 15 H 2.476360 2.624255 3.198816 2.849807 2.883806 16 H 2.512586 2.674384 2.638259 3.533393 4.008839 6 7 8 9 10 6 C 0.000000 7 H 1.072341 0.000000 8 H 1.075180 1.812549 0.000000 9 C 2.210011 2.522883 2.558392 0.000000 10 H 2.555293 2.601730 2.654050 1.075360 0.000000 11 H 2.495664 3.160561 2.575312 1.073267 1.814032 12 C 2.799336 2.866334 3.525311 1.367711 2.134620 13 H 3.256976 2.949341 4.047508 2.102336 2.447802 14 C 3.228174 3.508335 4.064140 2.415393 3.396369 15 H 3.532205 4.082193 4.192312 2.701659 3.767205 16 H 4.110084 4.224535 5.029389 3.374459 4.268387 11 12 13 14 15 11 H 0.000000 12 C 2.118446 0.000000 13 H 3.056064 1.078229 0.000000 14 C 2.696598 1.412531 2.130805 0.000000 15 H 2.540513 2.138465 3.065314 1.074427 0.000000 16 H 3.746979 2.146026 2.447767 1.076500 1.803669 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 1.017368 -1.209673 0.257530 2 1 0 1.324762 -2.132296 -0.205830 3 1 0 0.907190 -1.268001 1.325589 4 6 0 1.442051 0.011742 -0.303746 5 1 0 1.698560 -0.001487 -1.350952 6 6 0 1.073966 1.206927 0.251575 7 1 0 0.905034 1.283584 1.307748 8 1 0 1.303325 2.133818 -0.242671 9 6 0 -1.078627 1.200203 -0.248875 10 1 0 -1.307486 2.133165 0.234453 11 1 0 -0.878847 1.267880 -1.301211 12 6 0 -1.453534 0.004533 0.299259 13 1 0 -1.746395 -0.007804 1.336880 14 6 0 -1.000944 -1.213936 -0.253679 15 1 0 -0.889849 -1.272535 -1.320739 16 1 0 -1.317978 -2.135104 0.204352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5555907 3.7499041 2.3657126 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 228.4860195869 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) = -231.617810700 A.U. after 13 cycles Convg = 0.1549D-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 0.000509297 -0.024539071 -0.005422840 2 1 0.001288993 0.001046610 -0.000638573 3 1 -0.000320669 0.000385178 0.000496013 4 6 0.003994975 -0.012934688 -0.004334444 5 1 0.000286734 0.005833684 0.000250982 6 6 -0.003547887 0.007972417 0.007045734 7 1 -0.000249870 -0.001534597 -0.000866047 8 1 -0.000781404 0.000804619 -0.000001442 9 6 -0.002258496 -0.007131835 -0.003791303 10 1 -0.001330092 -0.002011038 -0.000480596 11 1 0.000323317 0.000787853 -0.000278099 12 6 0.002179274 0.014958266 0.003792233 13 1 0.000370234 -0.004817141 0.000272320 14 6 -0.000489496 0.021258705 0.002822426 15 1 -0.000372715 0.000083748 0.000561136 16 1 0.000397806 -0.000162708 0.000572501 ------------------------------------------------------------------- Cartesian Forces: Max 0.024539071 RMS 0.006134826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005001340 RMS 0.000940889 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.73D-03 DEPred=-1.19D-03 R= 1.45D+00 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.7491D+00 1.1023D+00 Trust test= 1.45D+00 RLast= 3.67D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00922 0.01830 0.02221 0.02707 0.02802 Eigenvalues --- 0.03344 0.03632 0.04087 0.04502 0.04672 Eigenvalues --- 0.04729 0.05161 0.05227 0.05288 0.05723 Eigenvalues --- 0.05900 0.06278 0.06616 0.07036 0.07400 Eigenvalues --- 0.07896 0.07975 0.08573 0.09655 0.10372 Eigenvalues --- 0.11112 0.24626 0.24928 0.25755 0.25980 Eigenvalues --- 0.26741 0.27474 0.28195 0.29271 0.29888 Eigenvalues --- 0.30725 0.31662 0.33092 0.34032 0.43914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.99331535D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.96274 -2.90803 0.94529 Iteration 1 RMS(Cart)= 0.01054265 RMS(Int)= 0.00076051 Iteration 2 RMS(Cart)= 0.00023946 RMS(Int)= 0.00071038 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00071038 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00003142 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00003389 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00003882 Iteration 4 RMS(Cart)= 0.00000387 RMS(Int)= 0.00004400 Iteration 5 RMS(Cart)= 0.00000308 RMS(Int)= 0.00004867 Iteration 6 RMS(Cart)= 0.00000245 RMS(Int)= 0.00005263 Iteration 7 RMS(Cart)= 0.00000195 RMS(Int)= 0.00005590 Iteration 8 RMS(Cart)= 0.00000155 RMS(Int)= 0.00005857 Iteration 9 RMS(Cart)= 0.00000123 RMS(Int)= 0.00006072 Iteration 10 RMS(Cart)= 0.00000098 RMS(Int)= 0.00006245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03567 0.00004 -0.00345 0.00031 -0.00386 2.03181 R2 2.03204 0.00103 0.00345 -0.00191 0.00196 2.03400 R3 2.66394 0.00097 0.00527 -0.00162 0.00401 2.66795 R4 5.20323 -0.00282 -0.04843 0.00394 -0.04379 5.15944 R5 6.04945 -0.00153 0.03786 0.01002 0.04643 6.09588 R6 3.93451 -0.00500 0.00001 0.00000 0.00009 3.93460 R7 4.67964 -0.00247 0.02825 -0.01079 0.01703 4.69667 R8 4.74810 -0.00290 0.01037 0.00432 0.01472 4.76282 R9 4.72605 -0.00301 0.03185 0.00817 0.04028 4.76633 R10 5.42641 -0.00109 -0.00416 -0.00577 -0.01014 5.41627 R11 4.68179 -0.00268 0.04290 -0.01028 0.03269 4.71447 R12 2.03759 -0.00092 -0.00337 -0.00081 -0.00328 2.03431 R13 2.58578 -0.00311 -0.01801 0.00229 -0.01645 2.56932 R14 5.26731 -0.00104 -0.03233 0.00420 -0.02774 5.23957 R15 5.33137 -0.00116 -0.01665 -0.00770 -0.02464 5.30673 R16 5.58927 -0.00202 -0.06036 -0.00035 -0.05997 5.52930 R17 5.16591 -0.00283 0.00057 -0.00533 -0.00454 5.16137 R18 5.38535 -0.00086 0.01991 -0.01152 0.00669 5.39204 R19 6.08580 -0.00005 0.05087 0.01702 0.06690 6.15270 R20 2.02643 0.00065 0.00106 -0.00020 0.00077 2.02720 R21 2.03180 -0.00108 -0.00179 -0.00034 -0.00195 2.02985 R22 4.17632 0.00170 0.00007 0.00000 0.00000 4.17632 R23 4.82880 0.00188 0.05001 0.00701 0.05694 4.88574 R24 4.71612 0.00064 0.00935 -0.01319 -0.00353 4.71259 R25 5.28998 -0.00143 -0.03026 -0.00440 -0.03453 5.25545 R26 4.76756 0.00032 -0.01833 -0.01564 -0.03452 4.73304 R27 4.83466 0.00153 0.01751 0.00560 0.02302 4.85768 R28 2.03214 -0.00166 -0.00274 0.00019 -0.00266 2.02948 R29 2.02818 -0.00001 0.00191 -0.00195 0.00052 2.02870 R30 2.58460 -0.00309 -0.01525 0.00063 -0.01469 2.56991 R31 2.03756 -0.00062 -0.00368 -0.00072 -0.00336 2.03420 R32 2.66930 0.00047 -0.00102 -0.00213 -0.00275 2.66655 R33 2.03037 0.00151 0.00477 -0.00188 0.00326 2.03363 R34 2.03429 0.00081 -0.00235 0.00009 -0.00238 2.03192 A1 1.99327 -0.00050 -0.01357 0.00009 -0.01117 1.98210 A2 2.07700 -0.00020 -0.00933 -0.00004 -0.00669 2.07031 A3 2.26566 0.00123 0.02939 0.00356 0.03238 2.29805 A4 2.36449 0.00094 0.02185 0.00045 0.02161 2.38609 A5 1.49461 0.00041 0.02501 0.00246 0.02654 1.52116 A6 1.51143 0.00059 0.02153 0.00445 0.02532 1.53675 A7 2.06387 -0.00047 -0.00874 0.00153 -0.00556 2.05830 A8 1.15602 0.00074 0.02793 -0.00344 0.02452 1.18053 A9 2.15645 0.00128 0.02194 -0.00463 0.01741 2.17386 A10 1.47647 0.00047 0.02419 -0.00447 0.01925 1.49572 A11 1.63989 0.00005 -0.00698 0.00040 -0.00668 1.63321 A12 2.20273 0.00083 -0.00376 -0.00276 -0.00649 2.19624 A13 0.83620 0.00079 0.00106 0.00094 0.00235 0.83855 A14 0.83477 0.00069 0.00627 -0.00155 0.00481 0.83959 A15 0.71764 0.00007 -0.00248 -0.00353 -0.00609 0.71155 A16 1.11464 0.00061 -0.00813 -0.00131 -0.00948 1.10516 A17 0.85393 0.00035 0.00042 -0.00393 -0.00363 0.85030 A18 0.73969 0.00070 -0.00209 -0.00082 -0.00249 0.73720 A19 2.03502 0.00031 0.00758 0.00322 0.00906 2.04408 A20 2.11084 -0.00004 0.00871 0.00002 0.00948 2.12032 A21 1.66007 -0.00086 0.00368 0.00172 0.00500 1.66507 A22 1.85325 -0.00075 0.00327 0.00317 0.00617 1.85942 A23 2.05880 0.00010 0.01125 0.00077 0.00900 2.06780 A24 1.42810 0.00076 0.04596 0.00803 0.05409 1.48220 A25 2.01626 0.00106 0.05580 0.00997 0.06574 2.08200 A26 1.79762 0.00112 0.04389 0.00975 0.05317 1.85079 A27 1.41268 0.00074 0.04489 0.00935 0.05355 1.46623 A28 1.71509 0.00058 0.01446 -0.00200 0.01224 1.72733 A29 1.89478 0.00086 0.00861 0.00024 0.00870 1.90348 A30 0.90542 -0.00012 0.00384 -0.00037 0.00330 0.90872 A31 0.99940 0.00002 -0.00157 0.00162 -0.00005 0.99935 A32 0.74924 -0.00012 0.00436 0.00114 0.00522 0.75446 A33 1.01329 0.00014 0.00287 0.00150 0.00423 1.01752 A34 0.92896 0.00008 -0.00351 0.00365 0.00003 0.92899 A35 0.75332 0.00049 0.00152 0.00136 0.00305 0.75638 A36 2.09964 0.00052 -0.00575 0.00505 -0.00066 2.09898 A37 2.10488 -0.00013 0.00217 0.00027 0.00295 2.10783 A38 2.17074 -0.00088 -0.01730 0.00057 -0.01657 2.15417 A39 2.00947 -0.00006 0.00660 -0.00386 0.00332 2.01278 A40 1.40389 -0.00058 -0.00514 -0.00862 -0.01414 1.38975 A41 2.08036 -0.00096 -0.01083 -0.00806 -0.01898 2.06138 A42 1.44213 -0.00064 -0.01269 -0.00711 -0.02022 1.42191 A43 1.45377 0.00062 0.01487 0.00262 0.01752 1.47130 A44 1.43018 0.00016 0.00986 0.00272 0.01233 1.44252 A45 2.17818 -0.00014 0.01138 0.00420 0.01555 2.19374 A46 0.73434 -0.00062 -0.00573 -0.00030 -0.00566 0.72868 A47 0.81529 -0.00097 -0.00618 0.00005 -0.00601 0.80928 A48 0.81563 -0.00028 0.00045 0.00201 0.00268 0.81831 A49 0.81646 -0.00027 -0.00049 0.00220 0.00197 0.81843 A50 0.81438 -0.00083 -0.00106 -0.00036 -0.00150 0.81288 A51 2.17880 0.00015 0.02988 0.00389 0.03370 2.21249 A52 0.70545 -0.00076 -0.01095 -0.00245 -0.01355 0.69189 A53 1.09891 -0.00052 -0.00981 -0.00019 -0.01021 1.08870 A54 0.84212 -0.00098 -0.00943 -0.00189 -0.01155 0.83056 A55 2.29304 -0.00011 0.02116 0.00130 0.02218 2.31522 A56 1.07864 0.00013 0.01337 -0.00389 0.00971 1.08835 A57 1.61814 0.00019 -0.00652 -0.00069 -0.00757 1.61056 A58 0.72936 -0.00025 0.00133 -0.00032 0.00119 0.73055 A59 1.43169 0.00047 0.02764 0.00187 0.02920 1.46089 A60 2.04489 -0.00039 0.00736 -0.00535 0.00209 2.04697 A61 1.56794 -0.00054 -0.01290 -0.00204 -0.01513 1.55281 A62 1.45096 0.00087 0.03059 0.00320 0.03374 1.48471 A63 1.37562 -0.00041 0.00548 -0.00581 -0.00046 1.37516 A64 2.18127 -0.00089 -0.01290 -0.00311 -0.01588 2.16539 A65 2.01042 -0.00036 -0.00093 -0.00138 -0.00201 2.00841 A66 2.11763 -0.00038 -0.01168 -0.00051 -0.01029 2.10734 A67 2.09336 0.00086 0.00121 0.00381 0.00552 2.09888 A68 0.90066 -0.00002 0.00730 0.00020 0.00756 0.90822 A69 1.70465 0.00082 0.01542 0.00136 0.01675 1.72139 A70 0.75116 0.00045 0.00508 0.00017 0.00507 0.75623 A71 0.99340 0.00003 0.00495 0.00089 0.00579 0.99919 A72 1.88105 0.00099 0.01439 0.00238 0.01667 1.89772 A73 1.44473 0.00058 0.04909 0.00413 0.05289 1.49762 A74 2.05120 0.00103 0.05460 0.00688 0.06114 2.11234 A75 1.84060 0.00101 0.04449 0.00822 0.05194 1.89255 A76 1.64542 -0.00084 0.02146 -0.00125 0.01991 1.66533 A77 2.06023 0.00044 0.00205 0.00647 0.00574 2.06598 A78 2.10528 0.00003 0.01295 -0.00056 0.01244 2.11772 A79 2.04190 -0.00005 0.02120 -0.00294 0.01440 2.05630 A80 0.74301 0.00055 -0.00962 -0.00016 -0.00918 0.73383 A81 0.84188 0.00067 -0.00416 -0.00026 -0.00401 0.83787 A82 2.22337 0.00084 -0.03055 0.00161 -0.02827 2.19510 A83 1.47346 0.00042 0.02099 -0.00618 0.01400 1.48746 A84 1.52229 0.00050 0.01041 0.00266 0.01274 1.53503 A85 0.84085 0.00076 -0.00357 0.00104 -0.00207 0.83878 A86 2.15585 0.00115 0.01047 -0.00502 0.00507 2.16092 A87 1.50768 0.00039 0.00998 0.00214 0.01160 1.51928 A88 2.28451 0.00119 0.00845 0.00308 0.01151 2.29602 A89 2.05889 -0.00023 -0.01261 0.00548 -0.00565 2.05324 A90 2.06829 -0.00024 0.00798 -0.00158 0.00788 2.07617 A91 1.98925 -0.00075 0.00211 -0.00379 -0.00025 1.98900 D1 0.42260 0.00047 -0.03712 -0.00785 -0.04415 0.37845 D2 3.14042 0.00144 0.03353 0.00262 0.03678 -3.10599 D3 2.31251 0.00103 0.02235 0.00298 0.02657 2.33908 D4 1.97311 0.00106 0.01908 0.00388 0.02451 1.99762 D5 2.97268 -0.00180 -0.08247 -0.00498 -0.08807 2.88461 D6 -0.59268 -0.00083 -0.01181 0.00549 -0.00714 -0.59982 D7 -1.42060 -0.00124 -0.02299 0.00585 -0.01734 -1.43794 D8 -1.76000 -0.00121 -0.02626 0.00675 -0.01941 -1.77941 D9 -2.17469 -0.00084 -0.05389 -0.00897 -0.06275 -2.23744 D10 0.54313 0.00013 0.01676 0.00150 0.01818 0.56131 D11 -0.28478 -0.00028 0.00558 0.00186 0.00798 -0.27681 D12 -0.62418 -0.00025 0.00231 0.00276 0.00591 -0.61827 D13 -1.47580 -0.00091 -0.05807 -0.01217 -0.07010 -1.54589 D14 1.24202 0.00006 0.01259 -0.00169 0.01083 1.25286 D15 0.41411 -0.00035 0.00141 -0.00134 0.00063 0.41474 D16 0.07471 -0.00032 -0.00186 -0.00043 -0.00144 0.07327 D17 -2.55261 0.00011 0.00705 -0.00058 0.00672 -2.54588 D18 -2.14374 0.00056 0.01080 0.00064 0.01201 -2.13174 D19 -2.07134 0.00010 0.00062 -0.00057 0.00024 -2.07110 D20 -1.66248 0.00055 0.00436 0.00065 0.00552 -1.65695 D21 -3.08957 -0.00016 0.00699 0.00031 0.00740 -3.08217 D22 -2.68070 0.00029 0.01074 0.00153 0.01268 -2.66802 D23 0.88199 -0.00065 0.00169 0.00088 0.00199 0.88397 D24 0.53487 -0.00052 -0.02553 -0.00968 -0.03462 0.50025 D25 -3.01669 0.00042 -0.01119 -0.00644 -0.01767 -3.03435 D26 -1.20331 0.00051 -0.00094 -0.00199 -0.00297 -1.20628 D27 -3.03606 0.00051 0.04491 0.00150 0.04738 -2.98868 D28 -0.30444 0.00144 0.05925 0.00474 0.06434 -0.24010 D29 1.50894 0.00154 0.06950 0.00919 0.07904 1.58797 D30 1.33534 -0.00121 -0.01873 -0.00907 -0.02740 1.30794 D31 -2.21622 -0.00028 -0.00439 -0.00583 -0.01044 -2.22666 D32 -0.40284 -0.00018 0.00586 -0.00138 0.00425 -0.39859 D33 1.68612 -0.00084 -0.01451 -0.00990 -0.02423 1.66188 D34 -1.86544 0.00009 -0.00017 -0.00666 -0.00727 -1.87272 D35 -0.05207 0.00019 0.01008 -0.00221 0.00742 -0.04465 D36 1.68249 0.00012 -0.00069 -0.00076 -0.00201 1.68048 D37 2.70643 0.00034 0.00236 -0.00221 -0.00054 2.70589 D38 2.16503 0.00039 -0.00372 0.00013 -0.00440 2.16063 D39 2.08790 -0.00042 -0.00031 -0.00133 -0.00179 2.08611 D40 3.11184 -0.00021 0.00274 -0.00279 -0.00031 3.11153 D41 2.57044 -0.00015 -0.00334 -0.00045 -0.00418 2.56627 D42 2.54799 0.00005 0.00077 -0.00166 -0.00092 2.54707 D43 -2.71125 0.00027 0.00382 -0.00311 0.00055 -2.71070 D44 3.03054 0.00032 -0.00226 -0.00077 -0.00332 3.02722 D45 2.41670 0.00025 -0.00377 0.00066 -0.00309 2.41361 D46 3.11520 0.00032 0.00675 -0.00418 0.00279 3.11799 D47 -3.13575 -0.00042 -0.00430 0.00087 -0.00341 -3.13916 D48 -2.43725 -0.00035 0.00621 -0.00397 0.00247 -2.43478 D49 1.71570 -0.00022 0.00709 -0.00313 0.00417 1.71987 D50 2.41420 -0.00014 0.01761 -0.00797 0.01005 2.42425 D51 1.49179 -0.00030 -0.02298 -0.00291 -0.02710 1.46468 D52 2.50888 -0.00023 -0.03300 -0.00352 -0.03722 2.47166 D53 2.02864 -0.00021 -0.02782 -0.00439 -0.03275 1.99589 D54 -2.67401 0.00037 0.00577 0.00023 0.00585 -2.66816 D55 -1.65691 0.00044 -0.00425 -0.00039 -0.00427 -1.66119 D56 -2.13716 0.00046 0.00092 -0.00126 0.00020 -2.13696 D57 -3.08892 -0.00010 0.00593 -0.00032 0.00549 -3.08343 D58 -2.07182 -0.00003 -0.00409 -0.00093 -0.00463 -2.07646 D59 -2.55206 -0.00001 0.00108 -0.00180 -0.00017 -2.55223 D60 2.74119 -0.00010 0.00378 0.00074 0.00444 2.74563 D61 -2.52490 -0.00003 -0.00624 0.00013 -0.00568 -2.53058 D62 -3.00514 -0.00002 -0.00106 -0.00074 -0.00121 -3.00636 D63 -0.88641 0.00043 0.01105 -0.00611 0.00562 -0.88079 D64 -2.01891 0.00042 0.00849 0.00038 0.00834 -2.01057 D65 -1.71036 -0.00036 0.00170 -0.00702 -0.00551 -1.71587 D66 -1.25146 0.00002 0.00273 -0.00754 -0.00516 -1.25661 D67 -0.02316 -0.00001 0.03386 -0.00818 0.02631 0.00315 D68 -2.10937 0.00010 -0.00487 -0.00659 -0.01182 -2.12119 D69 2.55572 0.00019 0.00043 0.00199 0.00206 2.55777 D70 3.01462 0.00057 0.00145 0.00146 0.00241 3.01703 D71 -2.04027 0.00054 0.03258 0.00083 0.03388 -2.00639 D72 2.15671 0.00065 -0.00615 0.00242 -0.00425 2.15246 D73 3.11050 -0.00018 -0.00332 -0.00181 -0.00521 3.10529 D74 -2.71378 0.00020 -0.00229 -0.00233 -0.00486 -2.71864 D75 -1.48549 0.00017 0.02884 -0.00297 0.02661 -1.45887 D76 2.71149 0.00028 -0.00989 -0.00138 -0.01152 2.69997 D77 2.07926 0.00007 0.00207 -0.00026 0.00143 2.08069 D78 2.53817 0.00044 0.00309 -0.00078 0.00178 2.53995 D79 -2.51672 0.00042 0.03422 -0.00142 0.03325 -2.48347 D80 1.68026 0.00052 -0.00451 0.00017 -0.00488 1.67537 D81 0.28534 -0.00079 -0.01426 -0.00308 -0.01786 0.26748 D82 0.63381 -0.00045 -0.01030 -0.00359 -0.01455 0.61925 D83 2.22578 0.00091 0.05550 0.00472 0.05980 2.28559 D84 -0.49534 -0.00019 -0.03958 -0.00244 -0.04234 -0.53769 D85 -0.81285 -0.00023 -0.00402 -0.00280 -0.00707 -0.81992 D86 -0.46438 0.00011 -0.00005 -0.00331 -0.00376 -0.46814 D87 1.12760 0.00147 0.06574 0.00500 0.07059 1.19819 D88 -1.59353 0.00036 -0.02933 -0.00216 -0.03155 -1.62508 D89 -0.39009 -0.00027 -0.00325 -0.00207 -0.00578 -0.39587 D90 -0.04162 0.00007 0.00071 -0.00258 -0.00247 -0.04409 D91 1.55036 0.00143 0.06651 0.00573 0.07189 1.62224 D92 -1.17077 0.00033 -0.02856 -0.00143 -0.03026 -1.20103 D93 -2.21883 -0.00049 -0.02894 -0.00379 -0.03310 -2.25193 D94 -1.87037 -0.00015 -0.02497 -0.00430 -0.02979 -1.90016 D95 -0.27839 0.00122 0.04082 0.00401 0.04456 -0.23382 D96 -2.99952 0.00011 -0.05425 -0.00315 -0.05758 -3.05710 D97 1.31089 -0.00077 -0.00356 -0.00928 -0.01285 1.29805 D98 1.65936 -0.00043 0.00041 -0.00979 -0.00954 1.64982 D99 -3.03185 0.00093 0.06620 -0.00148 0.06482 -2.96703 D100 0.53021 -0.00017 -0.02887 -0.00864 -0.03733 0.49288 D101 0.40934 -0.00020 0.00101 0.00062 0.00192 0.41126 D102 -1.43205 -0.00125 0.00610 0.00333 0.00794 -1.42411 D103 2.33300 0.00104 -0.00055 0.00446 0.00475 2.33775 D104 1.21908 0.00034 0.02243 0.00190 0.02481 1.24389 D105 -0.62231 -0.00071 0.02751 0.00461 0.03082 -0.59149 D106 -3.14044 0.00158 0.02086 0.00574 0.02763 -3.11281 D107 -1.50630 -0.00087 -0.06661 -0.00736 -0.07479 -1.58109 D108 2.93550 -0.00191 -0.06153 -0.00466 -0.06878 2.86672 D109 0.41737 0.00037 -0.06818 -0.00353 -0.07197 0.34540 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.084614 0.001800 NO RMS Displacement 0.010567 0.001200 NO Predicted change in Energy=-6.969985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030053 -0.267189 0.679930 2 1 0 -0.865952 -0.243875 1.273785 3 1 0 -0.092956 0.157403 -0.301454 4 6 0 1.273648 -0.092367 1.325017 5 1 0 1.312143 -0.299231 2.380762 6 6 0 2.439474 -0.070571 0.625761 7 1 0 2.453211 0.268292 -0.391970 8 1 0 3.384841 -0.035388 1.134526 9 6 0 2.534833 -2.198202 0.035635 10 1 0 3.437907 -2.149108 -0.543524 11 1 0 2.663323 -2.517354 1.052556 12 6 0 1.324553 -2.318884 -0.572718 13 1 0 1.265656 -2.145310 -1.633452 14 6 0 0.124065 -2.283187 0.168018 15 1 0 0.135866 -2.703749 1.158519 16 1 0 -0.810415 -2.409088 -0.348746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075189 0.000000 3 H 1.076348 1.799980 0.000000 4 C 1.411817 2.145569 2.139019 0.000000 5 H 2.130167 2.443882 3.062205 1.076509 0.000000 6 C 2.418037 3.372805 2.706456 1.359628 2.098378 7 H 2.703221 3.748852 2.550187 2.114116 3.051583 8 H 3.393375 4.258180 3.767530 2.120536 2.432857 9 C 3.227670 4.113119 3.545107 2.772659 3.255869 10 H 4.080677 5.045367 4.224403 3.522166 4.061080 11 H 3.483705 4.203978 4.072437 2.808201 2.917171 12 C 2.730258 3.537449 2.866167 2.925982 3.578016 13 H 3.225800 4.075688 2.987061 3.600997 4.418606 14 C 2.082100 2.522231 2.494792 2.731279 3.200602 15 H 2.485370 2.658553 3.220260 2.853346 2.942654 16 H 2.520375 2.706259 2.665307 3.537230 4.050551 6 7 8 9 10 6 C 0.000000 7 H 1.072750 0.000000 8 H 1.074150 1.813930 0.000000 9 C 2.210013 2.504616 2.570571 0.000000 10 H 2.585423 2.614655 2.699348 1.073954 0.000000 11 H 2.493794 3.144936 2.586012 1.073544 1.811921 12 C 2.781063 2.828430 3.517644 1.359940 2.120363 13 H 3.284271 2.962607 4.074851 2.097489 2.430356 14 C 3.235169 3.499793 4.076690 2.415895 3.392022 15 H 3.538936 4.075184 4.204351 2.696571 3.756069 16 H 4.120692 4.221550 5.043284 3.373856 4.260723 11 12 13 14 15 11 H 0.000000 12 C 2.114997 0.000000 13 H 3.050661 1.076453 0.000000 14 C 2.699087 1.411076 2.137178 0.000000 15 H 2.536535 2.135013 3.063230 1.076152 0.000000 16 H 3.747295 2.148578 2.455629 1.075243 1.803918 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998108 -1.221584 0.256992 2 1 0 1.322426 -2.140057 -0.198264 3 1 0 0.906240 -1.281016 1.327765 4 6 0 1.430467 0.000235 -0.302874 5 1 0 1.751070 -0.017060 -1.330389 6 6 0 1.089301 1.194722 0.249750 7 1 0 0.901606 1.269050 1.303333 8 1 0 1.340867 2.117895 -0.238373 9 6 0 -1.063898 1.209681 -0.247915 10 1 0 -1.317744 2.138168 0.228374 11 1 0 -0.862559 1.278285 -1.300176 12 6 0 -1.431941 0.022210 0.303350 13 1 0 -1.783703 0.017709 1.320697 14 6 0 -1.019676 -1.205795 -0.256272 15 1 0 -0.917346 -1.257524 -1.326298 16 1 0 -1.355027 -2.122263 0.195142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610086 3.7687741 2.3727641 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 228.8034782788 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) = -231.619164378 A.U. after 12 cycles Convg = 0.5235D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001904504 -0.023882638 -0.005943266 2 1 -0.000107967 -0.000412010 0.000503804 3 1 0.000219305 -0.001863709 0.000065487 4 6 -0.001520488 -0.004737244 0.000714926 5 1 0.000237409 0.002001891 0.000226384 6 6 -0.000062303 0.008929181 0.002637488 7 1 0.000419263 -0.001624722 -0.000301725 8 1 -0.000078771 0.000759542 0.000142184 9 6 0.000878800 -0.010204154 -0.001987121 10 1 0.000102390 0.000157339 -0.000346773 11 1 -0.000003098 0.001761458 -0.000304094 12 6 -0.000725971 0.002782548 -0.001081023 13 1 -0.000498048 -0.000858123 0.000199267 14 6 -0.000155643 0.026072580 0.006146786 15 1 -0.000769636 0.001407050 -0.000288838 16 1 0.000160254 -0.000288990 -0.000383487 ------------------------------------------------------------------- Cartesian Forces: Max 0.026072580 RMS 0.005730089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005595696 RMS 0.000859531 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.35D-03 DEPred=-6.97D-04 R= 1.94D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.7491D+00 1.1869D+00 Trust test= 1.94D+00 RLast= 3.96D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00925 0.01713 0.01836 0.02212 0.02807 Eigenvalues --- 0.03310 0.03543 0.04068 0.04485 0.04614 Eigenvalues --- 0.04739 0.05066 0.05178 0.05220 0.05821 Eigenvalues --- 0.05916 0.06146 0.06611 0.06983 0.07404 Eigenvalues --- 0.07784 0.07895 0.08392 0.09647 0.10356 Eigenvalues --- 0.11214 0.24480 0.24808 0.25675 0.25849 Eigenvalues --- 0.26562 0.27366 0.28124 0.29144 0.29595 Eigenvalues --- 0.30463 0.31676 0.33061 0.33903 0.43811 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.36504686D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.75813 -4.87128 4.61163 -1.49849 Iteration 1 RMS(Cart)= 0.00557246 RMS(Int)= 0.00105264 Iteration 2 RMS(Cart)= 0.00004068 RMS(Int)= 0.00105137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105137 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00003800 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00004694 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00005321 Iteration 5 RMS(Cart)= 0.00000372 RMS(Int)= 0.00005886 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00006365 Iteration 7 RMS(Cart)= 0.00000235 RMS(Int)= 0.00006761 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00007084 Iteration 9 RMS(Cart)= 0.00000149 RMS(Int)= 0.00007345 Iteration 10 RMS(Cart)= 0.00000118 RMS(Int)= 0.00007555 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00007723 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03181 0.00160 -0.00132 0.00173 0.00167 2.03348 R2 2.03400 0.00106 -0.00202 -0.00013 -0.00279 2.03121 R3 2.66795 0.00086 -0.00133 -0.00193 -0.00385 2.66410 R4 5.15944 -0.00208 -0.00025 -0.00076 -0.00182 5.15762 R5 6.09588 -0.00116 0.02145 0.00400 0.02697 6.12285 R6 3.93460 -0.00560 0.00015 0.00000 -0.00010 3.93450 R7 4.69667 -0.00332 -0.01490 -0.00426 -0.01843 4.67824 R8 4.76282 -0.00309 0.00939 0.00229 0.01147 4.77428 R9 4.76633 -0.00329 0.02020 -0.00103 0.01859 4.78491 R10 5.41627 -0.00099 -0.01133 -0.00738 -0.01829 5.39798 R11 4.71447 -0.00364 -0.01061 -0.00626 -0.01714 4.69733 R12 2.03431 -0.00053 -0.00043 -0.00076 -0.00191 2.03239 R13 2.56932 0.00036 -0.00037 0.00075 0.00166 2.57099 R14 5.23957 0.00068 0.00243 0.00014 0.00211 5.24168 R15 5.30673 -0.00034 -0.01697 -0.00684 -0.02316 5.28357 R16 5.52930 -0.00026 -0.00980 0.00067 -0.00977 5.51953 R17 5.16137 -0.00293 -0.00893 0.00067 -0.00863 5.15274 R18 5.39204 -0.00117 -0.01987 -0.00489 -0.02193 5.37011 R19 6.15270 0.00063 0.03679 0.00723 0.04448 6.19718 R20 2.02720 -0.00014 -0.00032 -0.00056 -0.00050 2.02671 R21 2.02985 -0.00048 -0.00058 0.00062 -0.00017 2.02968 R22 4.17632 0.00175 -0.00010 0.00000 -0.00005 4.17627 R23 4.88574 0.00135 0.02071 -0.00006 0.02057 4.90631 R24 4.71259 0.00047 -0.02103 -0.00460 -0.02615 4.68643 R25 5.25545 0.00071 -0.01274 0.00115 -0.01175 5.24370 R26 4.73304 0.00065 -0.03159 -0.00491 -0.03573 4.69731 R27 4.85768 0.00150 0.01268 0.00481 0.01755 4.87522 R28 2.02948 -0.00019 -0.00032 0.00113 0.00115 2.03063 R29 2.02870 -0.00052 -0.00212 -0.00012 -0.00301 2.02569 R30 2.56991 0.00015 -0.00164 0.00190 0.00032 2.57023 R31 2.03420 0.00016 -0.00006 -0.00150 -0.00275 2.03145 R32 2.66655 0.00076 -0.00323 0.00061 -0.00321 2.66334 R33 2.03363 0.00095 -0.00183 -0.00007 -0.00245 2.03118 R34 2.03192 0.00143 -0.00045 0.00050 0.00032 2.03224 A1 1.98210 -0.00025 0.00189 0.00363 0.00192 1.98402 A2 2.07031 -0.00056 0.00305 -0.00228 -0.00356 2.06675 A3 2.29805 0.00079 0.01028 -0.00100 0.01021 2.30826 A4 2.38609 0.00065 0.00328 0.00032 0.00483 2.39092 A5 1.52116 -0.00002 0.00694 -0.00171 0.00674 1.52789 A6 1.53675 0.00030 0.01032 0.00046 0.01192 1.54867 A7 2.05830 -0.00021 0.00410 0.00102 0.00259 2.06089 A8 1.18053 0.00028 -0.00122 -0.00267 -0.00388 1.17666 A9 2.17386 0.00096 -0.00421 -0.00300 -0.00743 2.16642 A10 1.49572 0.00004 -0.00453 -0.00399 -0.00789 1.48783 A11 1.63321 0.00055 -0.00068 -0.00002 -0.00063 1.63258 A12 2.19624 0.00122 -0.00545 0.00074 -0.00469 2.19155 A13 0.83855 0.00080 0.00246 0.00031 0.00227 0.84081 A14 0.83959 0.00063 -0.00146 -0.00040 -0.00205 0.83754 A15 0.71155 0.00021 -0.00675 -0.00004 -0.00673 0.70482 A16 1.10516 0.00077 -0.00375 -0.00002 -0.00376 1.10140 A17 0.85030 0.00034 -0.00702 -0.00032 -0.00713 0.84317 A18 0.73720 0.00081 -0.00105 0.00118 -0.00052 0.73668 A19 2.04408 0.00028 0.00390 0.00121 0.00680 2.05088 A20 2.12032 -0.00013 0.00287 -0.00135 0.00005 2.12037 A21 1.66507 -0.00071 0.00298 -0.00009 0.00336 1.66843 A22 1.85942 -0.00071 0.00569 0.00021 0.00626 1.86568 A23 2.06780 -0.00014 -0.00203 0.00190 0.00367 2.07147 A24 1.48220 0.00029 0.02216 0.00427 0.02617 1.50837 A25 2.08200 0.00046 0.02704 0.00462 0.03171 2.11371 A26 1.85079 0.00056 0.02383 0.00408 0.02862 1.87941 A27 1.46623 0.00026 0.02291 0.00388 0.02782 1.49405 A28 1.72733 0.00058 -0.00138 0.00022 -0.00102 1.72631 A29 1.90348 0.00080 0.00168 0.00079 0.00257 1.90605 A30 0.90872 0.00027 -0.00027 0.00063 0.00053 0.90925 A31 0.99935 0.00032 0.00243 0.00084 0.00338 1.00273 A32 0.75446 0.00007 0.00227 0.00028 0.00296 0.75742 A33 1.01752 0.00041 0.00289 0.00064 0.00372 1.02124 A34 0.92899 0.00042 0.00565 0.00069 0.00653 0.93552 A35 0.75638 0.00039 0.00297 0.00022 0.00294 0.75932 A36 2.09898 0.00033 0.00797 -0.00105 0.00665 2.10563 A37 2.10783 0.00008 0.00176 -0.00164 -0.00093 2.10690 A38 2.15417 -0.00069 -0.00171 0.00012 -0.00182 2.15235 A39 2.01278 -0.00006 -0.00464 0.00280 -0.00253 2.01025 A40 1.38975 -0.00039 -0.01671 -0.00202 -0.01803 1.37172 A41 2.06138 -0.00066 -0.01617 -0.00184 -0.01776 2.04363 A42 1.42191 -0.00045 -0.01542 -0.00326 -0.01784 1.40408 A43 1.47130 0.00015 0.00721 0.00267 0.00994 1.48124 A44 1.44252 0.00015 0.00604 0.00272 0.00910 1.45162 A45 2.19374 0.00010 0.00929 0.00285 0.01215 2.20588 A46 0.72868 -0.00030 -0.00086 0.00128 -0.00023 0.72846 A47 0.80928 -0.00016 -0.00075 0.00044 -0.00060 0.80868 A48 0.81831 -0.00008 0.00400 0.00004 0.00370 0.82201 A49 0.81843 0.00001 0.00425 0.00008 0.00391 0.82234 A50 0.81288 -0.00017 -0.00095 -0.00048 -0.00134 0.81153 A51 2.21249 -0.00003 0.01181 -0.00022 0.01176 2.22425 A52 0.69189 -0.00012 -0.00645 -0.00075 -0.00701 0.68489 A53 1.08870 -0.00019 -0.00237 -0.00074 -0.00294 1.08576 A54 0.83056 -0.00021 -0.00534 -0.00092 -0.00588 0.82469 A55 2.31522 -0.00018 0.00542 -0.00064 0.00533 2.32055 A56 1.08835 -0.00029 -0.00414 -0.00254 -0.00690 1.08145 A57 1.61056 -0.00026 -0.00298 -0.00028 -0.00285 1.60771 A58 0.73055 -0.00031 -0.00003 0.00063 0.00025 0.73080 A59 1.46089 -0.00006 0.00745 -0.00002 0.00795 1.46884 A60 2.04697 -0.00058 -0.00800 -0.00183 -0.01005 2.03693 A61 1.55281 -0.00039 -0.00615 -0.00090 -0.00662 1.54619 A62 1.48471 0.00003 0.01076 0.00027 0.01121 1.49592 A63 1.37516 -0.00035 -0.00950 -0.00156 -0.01092 1.36424 A64 2.16539 -0.00070 -0.00747 -0.00049 -0.00809 2.15730 A65 2.00841 -0.00004 -0.00206 0.00313 0.00083 2.00925 A66 2.10734 0.00005 0.00044 -0.00010 -0.00265 2.10469 A67 2.09888 0.00040 0.00781 -0.00188 0.00499 2.10387 A68 0.90822 0.00031 0.00171 -0.00064 0.00091 0.90913 A69 1.72139 0.00058 0.00499 -0.00067 0.00421 1.72560 A70 0.75623 0.00036 0.00087 0.00033 0.00148 0.75771 A71 0.99919 0.00031 0.00234 -0.00027 0.00210 1.00130 A72 1.89772 0.00076 0.00651 -0.00049 0.00609 1.90381 A73 1.49762 0.00016 0.01508 0.00291 0.01835 1.51598 A74 2.11234 0.00054 0.02086 0.00225 0.02357 2.13590 A75 1.89255 0.00044 0.02072 0.00013 0.02190 1.91444 A76 1.66533 -0.00099 0.00101 0.00007 0.00137 1.66670 A77 2.06598 0.00030 0.00685 -0.00357 0.00652 2.07250 A78 2.11772 -0.00037 0.00133 0.00087 0.00180 2.11952 A79 2.05630 0.00004 -0.00831 0.00303 -0.00008 2.05621 A80 0.73383 0.00100 -0.00087 0.00179 0.00001 0.73384 A81 0.83787 0.00087 -0.00044 -0.00066 -0.00181 0.83606 A82 2.19510 0.00175 -0.00127 -0.00001 -0.00225 2.19285 A83 1.48746 0.00010 -0.00870 -0.00289 -0.01024 1.47723 A84 1.53503 0.00043 0.00586 0.00231 0.00871 1.54374 A85 0.83878 0.00089 0.00204 0.00022 0.00157 0.84035 A86 2.16092 0.00125 -0.00770 -0.00154 -0.00851 2.15242 A87 1.51928 0.00023 0.00453 -0.00003 0.00527 1.52455 A88 2.29602 0.00114 0.00681 0.00057 0.00736 2.30338 A89 2.05324 0.00003 0.01009 -0.00066 0.00707 2.06031 A90 2.07617 -0.00089 0.00121 -0.00204 -0.00323 2.07294 A91 1.98900 -0.00065 -0.00378 0.00385 -0.00216 1.98684 D1 0.37845 0.00089 -0.01877 -0.00637 -0.02679 0.35166 D2 -3.10599 0.00090 0.01146 -0.00023 0.01025 -3.09574 D3 2.33908 0.00077 0.01120 -0.00073 0.00859 2.34767 D4 1.99762 0.00095 0.01276 -0.00088 0.00959 2.00721 D5 2.88461 -0.00086 -0.02397 -0.00118 -0.02455 2.86006 D6 -0.59982 -0.00085 0.00626 0.00496 0.01248 -0.58734 D7 -1.43794 -0.00098 0.00601 0.00445 0.01083 -1.42711 D8 -1.77941 -0.00080 0.00756 0.00431 0.01183 -1.76758 D9 -2.23744 -0.00019 -0.02482 -0.00442 -0.02977 -2.26720 D10 0.56131 -0.00019 0.00541 0.00172 0.00727 0.56858 D11 -0.27681 -0.00031 0.00516 0.00122 0.00561 -0.27119 D12 -0.61827 -0.00014 0.00671 0.00107 0.00662 -0.61165 D13 -1.54589 -0.00006 -0.03110 -0.00548 -0.03718 -1.58307 D14 1.25286 -0.00005 -0.00087 0.00066 -0.00014 1.25272 D15 0.41474 -0.00018 -0.00112 0.00015 -0.00180 0.41294 D16 0.07327 0.00000 0.00043 0.00001 -0.00079 0.07248 D17 -2.54588 0.00008 0.00063 0.00174 0.00191 -2.54397 D18 -2.13174 0.00056 0.00399 0.00123 0.00439 -2.12735 D19 -2.07110 0.00000 -0.00056 -0.00012 -0.00100 -2.07210 D20 -1.65695 0.00048 0.00279 -0.00064 0.00147 -1.65548 D21 -3.08217 -0.00045 0.00191 -0.00186 -0.00014 -3.08231 D22 -2.66802 0.00003 0.00527 -0.00237 0.00234 -2.66569 D23 0.88397 -0.00091 0.00083 0.00126 0.00296 0.88694 D24 0.50025 -0.00028 -0.02043 -0.00472 -0.02610 0.47415 D25 -3.03435 0.00075 -0.01332 -0.00378 -0.01705 -3.05140 D26 -1.20628 0.00048 -0.00378 -0.00124 -0.00500 -1.21128 D27 -2.98868 -0.00019 0.01204 0.00135 0.01194 -2.97674 D28 -0.24010 0.00084 0.01915 0.00229 0.02099 -0.21910 D29 1.58797 0.00057 0.02870 0.00484 0.03305 1.62102 D30 1.30794 -0.00120 -0.01848 -0.00452 -0.02373 1.28421 D31 -2.22666 -0.00017 -0.01137 -0.00358 -0.01467 -2.24134 D32 -0.39859 -0.00043 -0.00183 -0.00103 -0.00262 -0.40121 D33 1.66188 -0.00090 -0.01960 -0.00447 -0.02448 1.63740 D34 -1.87272 0.00013 -0.01249 -0.00353 -0.01543 -1.88814 D35 -0.04465 -0.00014 -0.00294 -0.00098 -0.00337 -0.04802 D36 1.68048 0.00041 -0.00244 -0.00280 -0.00433 1.67615 D37 2.70589 0.00004 -0.00470 -0.00167 -0.00539 2.70050 D38 2.16063 0.00034 -0.00184 -0.00180 -0.00240 2.15823 D39 2.08611 -0.00016 -0.00265 -0.00217 -0.00453 2.08159 D40 3.11153 -0.00054 -0.00491 -0.00104 -0.00559 3.10594 D41 2.56627 -0.00023 -0.00205 -0.00118 -0.00260 2.56367 D42 2.54707 0.00011 -0.00285 -0.00215 -0.00483 2.54224 D43 -2.71070 -0.00027 -0.00510 -0.00102 -0.00589 -2.71659 D44 3.02722 0.00004 -0.00225 -0.00115 -0.00290 3.02432 D45 2.41361 0.00018 0.00054 0.00011 0.00093 2.41454 D46 3.11799 0.00010 -0.00580 0.00317 -0.00309 3.11489 D47 -3.13916 0.00003 0.00083 0.00108 0.00198 -3.13718 D48 -2.43478 -0.00005 -0.00551 0.00414 -0.00204 -2.43682 D49 1.71987 -0.00026 -0.00393 0.00034 -0.00384 1.71603 D50 2.42425 -0.00035 -0.01027 0.00340 -0.00787 2.41639 D51 1.46468 -0.00042 -0.01118 -0.00369 -0.01320 1.45148 D52 2.47166 0.00015 -0.01308 -0.00091 -0.01308 2.45858 D53 1.99589 0.00021 -0.01343 0.00047 -0.01241 1.98347 D54 -2.66816 -0.00010 0.00114 0.00005 0.00159 -2.66657 D55 -1.66119 0.00046 -0.00075 0.00283 0.00171 -1.65948 D56 -2.13696 0.00053 -0.00110 0.00421 0.00238 -2.13458 D57 -3.08343 -0.00055 0.00024 -0.00080 -0.00027 -3.08370 D58 -2.07646 0.00001 -0.00165 0.00198 -0.00015 -2.07661 D59 -2.55223 0.00008 -0.00200 0.00336 0.00052 -2.55171 D60 2.74563 -0.00026 0.00180 -0.00094 0.00113 2.74676 D61 -2.53058 0.00031 -0.00010 0.00185 0.00125 -2.52934 D62 -3.00636 0.00037 -0.00044 0.00323 0.00192 -3.00444 D63 -0.88079 0.00055 -0.00765 0.00074 -0.00800 -0.88878 D64 -2.01057 0.00026 0.00122 -0.00233 -0.00030 -2.01087 D65 -1.71587 -0.00058 -0.01239 0.00094 -0.01133 -1.72720 D66 -1.25661 -0.00031 -0.01339 0.00153 -0.01145 -1.26806 D67 0.00315 -0.00028 -0.00746 0.00510 -0.00324 -0.00009 D68 -2.12119 -0.00001 -0.01306 0.00169 -0.01097 -2.13216 D69 2.55777 -0.00020 0.00294 -0.00067 0.00287 2.56064 D70 3.01703 0.00007 0.00194 -0.00008 0.00275 3.01978 D71 -2.00639 0.00010 0.00786 0.00349 0.01095 -1.99543 D72 2.15246 0.00037 0.00226 0.00008 0.00323 2.15568 D73 3.10529 -0.00046 -0.00390 0.00069 -0.00323 3.10206 D74 -2.71864 -0.00019 -0.00490 0.00128 -0.00335 -2.72199 D75 -1.45887 -0.00016 0.00102 0.00485 0.00486 -1.45402 D76 2.69997 0.00011 -0.00458 0.00144 -0.00287 2.69710 D77 2.08069 -0.00015 -0.00077 -0.00095 -0.00117 2.07952 D78 2.53995 0.00012 -0.00177 -0.00036 -0.00129 2.53866 D79 -2.48347 0.00016 0.00416 0.00322 0.00692 -2.47655 D80 1.67537 0.00042 -0.00145 -0.00019 -0.00081 1.67457 D81 0.26748 -0.00055 -0.00877 -0.00019 -0.00832 0.25916 D82 0.61925 -0.00025 -0.00923 0.00016 -0.00819 0.61106 D83 2.28559 0.00049 0.01709 0.00198 0.02019 2.30578 D84 -0.53769 0.00062 -0.01170 0.00025 -0.01099 -0.54868 D85 -0.81992 -0.00035 -0.00606 0.00059 -0.00514 -0.82506 D86 -0.46814 -0.00005 -0.00653 0.00094 -0.00501 -0.47315 D87 1.19819 0.00069 0.01980 0.00276 0.02337 1.22156 D88 -1.62508 0.00082 -0.00900 0.00103 -0.00781 -1.63289 D89 -0.39587 -0.00053 -0.00502 0.00105 -0.00332 -0.39919 D90 -0.04409 -0.00023 -0.00548 0.00140 -0.00320 -0.04729 D91 1.62224 0.00051 0.02084 0.00322 0.02519 1.64743 D92 -1.20103 0.00064 -0.00795 0.00149 -0.00599 -1.20703 D93 -2.25193 -0.00005 -0.01225 0.00115 -0.01070 -2.26264 D94 -1.90016 0.00026 -0.01271 0.00150 -0.01058 -1.91074 D95 -0.23382 0.00100 0.01361 0.00332 0.01780 -0.21602 D96 -3.05710 0.00113 -0.01518 0.00159 -0.01338 -3.07048 D97 1.29805 -0.00119 -0.01695 -0.00285 -0.02005 1.27799 D98 1.64982 -0.00088 -0.01742 -0.00250 -0.01993 1.62990 D99 -2.96703 -0.00014 0.00891 -0.00068 0.00845 -2.95857 D100 0.49288 -0.00001 -0.01989 -0.00241 -0.02272 0.47016 D101 0.41126 0.00001 0.00179 -0.00235 -0.00100 0.41026 D102 -1.42411 -0.00146 0.00432 0.00240 0.00911 -1.41500 D103 2.33775 0.00130 0.00919 -0.00087 0.00700 2.34475 D104 1.24389 0.00000 0.00808 -0.00301 0.00431 1.24819 D105 -0.59149 -0.00147 0.01061 0.00174 0.01442 -0.57707 D106 -3.11281 0.00129 0.01548 -0.00153 0.01231 -3.10050 D107 -1.58109 0.00009 -0.02580 -0.00357 -0.02775 -1.60884 D108 2.86672 -0.00138 -0.02327 0.00118 -0.01764 2.84909 D109 0.34540 0.00138 -0.01840 -0.00210 -0.01975 0.32565 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.037716 0.001800 NO RMS Displacement 0.005573 0.001200 NO Predicted change in Energy=-1.543566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029062 -0.268430 0.686097 2 1 0 -0.865665 -0.238813 1.283188 3 1 0 -0.092956 0.152239 -0.295481 4 6 0 1.271547 -0.099901 1.330539 5 1 0 1.309824 -0.279272 2.390280 6 6 0 2.437594 -0.073627 0.630093 7 1 0 2.453860 0.249288 -0.392496 8 1 0 3.382337 -0.027457 1.138952 9 6 0 2.536903 -2.198622 0.031279 10 1 0 3.439374 -2.157677 -0.550578 11 1 0 2.665691 -2.507148 1.049760 12 6 0 1.325645 -2.311050 -0.577086 13 1 0 1.264243 -2.156688 -1.639171 14 6 0 0.126092 -2.281149 0.162186 15 1 0 0.132643 -2.697384 1.153156 16 1 0 -0.805944 -2.412116 -0.358073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 H 1.074871 1.800611 0.000000 4 C 1.409778 2.142245 2.137611 0.000000 5 H 2.131833 2.441320 3.060606 1.075496 0.000000 6 C 2.417046 3.371253 2.703958 1.360508 2.100574 7 H 2.703894 3.750388 2.550511 2.118643 3.054838 8 H 3.392285 4.255702 3.763980 2.120705 2.434038 9 C 3.231670 4.121359 3.542524 2.773776 3.279408 10 H 4.090091 5.057479 4.228255 3.531645 4.088035 11 H 3.477919 4.203607 4.061053 2.795946 2.932372 12 C 2.729296 3.543533 2.856488 2.920811 3.596336 13 H 3.240071 4.093279 2.996437 3.612423 4.445587 14 C 2.082050 2.532067 2.485723 2.726711 3.220735 15 H 2.475619 2.656708 3.204652 2.841739 2.960320 16 H 2.526442 2.724068 2.662364 3.537472 4.071724 6 7 8 9 10 6 C 0.000000 7 H 1.072487 0.000000 8 H 1.074061 1.812178 0.000000 9 C 2.209988 2.485708 2.579856 0.000000 10 H 2.596307 2.605706 2.719485 1.074564 0.000000 11 H 2.479954 3.118159 2.582712 1.071951 1.811572 12 C 2.774847 2.803974 3.519881 1.360107 2.119452 13 H 3.296280 2.959410 4.091199 2.100434 2.432331 14 C 3.230345 3.482712 4.078765 2.415772 3.391329 15 H 3.531358 4.057088 4.205855 2.699599 3.758784 16 H 4.118925 4.208393 5.046719 3.372209 4.257290 11 12 13 14 15 11 H 0.000000 12 C 2.116791 0.000000 13 H 3.052414 1.074999 0.000000 14 C 2.699709 1.409378 2.134424 0.000000 15 H 2.542285 2.136877 3.061039 1.074856 0.000000 16 H 3.747436 2.145193 2.447882 1.075413 1.801703 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 1.021832 -1.203435 0.257913 2 1 0 1.374034 -2.113687 -0.195217 3 1 0 0.920130 -1.264347 1.326227 4 6 0 1.428585 0.025250 -0.300978 5 1 0 1.782572 0.016067 -1.316507 6 6 0 1.063875 1.213240 0.252780 7 1 0 0.851064 1.285108 1.301482 8 1 0 1.310598 2.141415 -0.228079 9 6 0 -1.087763 1.191160 -0.251215 10 1 0 -1.371230 2.113312 0.222040 11 1 0 -0.870453 1.265039 -1.298305 12 6 0 -1.429333 -0.003865 0.301177 13 1 0 -1.805347 -0.019325 1.308151 14 6 0 -0.995326 -1.222834 -0.257478 15 1 0 -0.880354 -1.277089 -1.324790 16 1 0 -1.322235 -2.143589 0.191803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5659550 3.7714494 2.3734051 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 228.8862351376 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) = -231.619405393 A.U. after 12 cycles Convg = 0.6293D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644284 -0.024770322 -0.005536658 2 1 0.000126162 -0.000922737 -0.000242601 3 1 0.000106232 -0.001043348 -0.000517107 4 6 0.000741501 -0.000628240 -0.000660359 5 1 0.000285871 0.000649078 0.000440607 6 6 -0.000262997 0.008163480 0.002958440 7 1 -0.000206460 -0.000547779 0.000182105 8 1 0.000062671 0.000437589 0.000242208 9 6 0.000675309 -0.009011796 -0.003360841 10 1 -0.000093391 0.000492701 0.000089638 11 1 -0.000130454 0.000576217 0.000253476 12 6 0.000193598 -0.000822573 0.000326501 13 1 -0.000016134 0.000261516 -0.000548371 14 6 -0.001989070 0.026526600 0.006435675 15 1 -0.000182580 0.000507501 0.000168790 16 1 0.000045458 0.000132114 -0.000231504 ------------------------------------------------------------------- Cartesian Forces: Max 0.026526600 RMS 0.005717950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005682113 RMS 0.000860347 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 8 9 10 DE= -2.41D-04 DEPred=-1.54D-06 R= 1.56D+02 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.7491D+00 5.4355D-01 Trust test= 1.56D+02 RLast= 1.81D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00785 0.01510 0.01827 0.02205 0.02755 Eigenvalues --- 0.03076 0.03425 0.03812 0.04049 0.04547 Eigenvalues --- 0.04667 0.04849 0.05167 0.05212 0.05674 Eigenvalues --- 0.05934 0.06068 0.06588 0.06971 0.07420 Eigenvalues --- 0.07765 0.07880 0.08421 0.09657 0.10289 Eigenvalues --- 0.10790 0.24536 0.24821 0.25685 0.25835 Eigenvalues --- 0.26558 0.27356 0.27952 0.29097 0.29522 Eigenvalues --- 0.30412 0.31504 0.33085 0.33789 0.43545 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.68435672D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11539 0.26184 -1.15132 1.12322 -0.34913 Iteration 1 RMS(Cart)= 0.00211470 RMS(Int)= 0.00025981 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00025974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025974 Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00001909 Iteration 4 RMS(Cart)= 0.00000192 RMS(Int)= 0.00002165 Iteration 5 RMS(Cart)= 0.00000153 RMS(Int)= 0.00002395 Iteration 6 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002591 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03348 0.00134 0.00001 -0.00077 -0.00051 2.03297 R2 2.03121 0.00135 -0.00098 0.00072 -0.00042 2.03080 R3 2.66410 0.00169 -0.00134 0.00104 -0.00045 2.66364 R4 5.15762 -0.00190 0.00034 0.00201 0.00210 5.15972 R5 6.12285 -0.00091 0.00201 0.00574 0.00827 6.13111 R6 3.93450 -0.00568 0.00002 0.00000 0.00000 3.93450 R7 4.67824 -0.00310 -0.00733 -0.00444 -0.01156 4.66668 R8 4.77428 -0.00330 0.00174 0.00141 0.00313 4.77741 R9 4.78491 -0.00377 0.00198 -0.00293 -0.00102 4.78389 R10 5.39798 -0.00065 -0.00707 -0.00368 -0.01064 5.38733 R11 4.69733 -0.00342 -0.00726 -0.00677 -0.01406 4.68327 R12 2.03239 0.00000 -0.00016 0.00065 0.00026 2.03265 R13 2.57099 -0.00038 0.00085 -0.00170 -0.00056 2.57042 R14 5.24168 0.00048 0.00026 0.00076 0.00086 5.24254 R15 5.28357 -0.00025 -0.00748 -0.00345 -0.01076 5.27281 R16 5.51953 -0.00017 -0.00306 0.00248 -0.00077 5.51876 R17 5.15274 -0.00236 -0.00398 0.00349 -0.00055 5.15219 R18 5.37011 -0.00070 -0.00918 -0.00043 -0.00888 5.36123 R19 6.19718 0.00050 0.00642 0.00617 0.01280 6.20998 R20 2.02671 -0.00022 -0.00014 -0.00054 -0.00060 2.02611 R21 2.02968 -0.00041 -0.00010 0.00042 0.00027 2.02995 R22 4.17627 0.00184 -0.00003 0.00000 0.00000 4.17627 R23 4.90631 0.00118 0.00197 -0.00060 0.00141 4.90772 R24 4.68643 0.00089 -0.00785 -0.00442 -0.01238 4.67405 R25 5.24370 0.00080 -0.00332 0.00239 -0.00096 5.24274 R26 4.69731 0.00091 -0.00929 -0.00480 -0.01386 4.68345 R27 4.87522 0.00150 0.00336 0.00458 0.00795 4.88317 R28 2.03063 -0.00054 0.00014 -0.00035 -0.00016 2.03047 R29 2.02569 -0.00013 -0.00092 0.00081 -0.00029 2.02540 R30 2.57023 -0.00014 0.00028 0.00006 0.00034 2.57057 R31 2.03145 0.00081 -0.00014 0.00105 0.00053 2.03198 R32 2.66334 0.00141 -0.00136 0.00141 -0.00016 2.66318 R33 2.03118 0.00111 -0.00089 0.00075 -0.00029 2.03090 R34 2.03224 0.00146 0.00004 -0.00018 -0.00010 2.03214 A1 1.98402 -0.00027 0.00159 0.00119 0.00211 1.98612 A2 2.06675 -0.00030 0.00129 0.00136 0.00171 2.06846 A3 2.30826 0.00077 0.00047 -0.00152 -0.00086 2.30740 A4 2.39092 0.00068 -0.00101 -0.00114 -0.00190 2.38902 A5 1.52789 -0.00001 -0.00067 -0.00167 -0.00202 1.52587 A6 1.54867 0.00008 0.00086 -0.00095 0.00014 1.54881 A7 2.06089 -0.00043 0.00192 -0.00002 0.00134 2.06223 A8 1.17666 0.00022 -0.00297 -0.00270 -0.00567 1.17099 A9 2.16642 0.00107 -0.00328 -0.00344 -0.00679 2.15964 A10 1.48783 0.00015 -0.00364 -0.00433 -0.00783 1.48000 A11 1.63258 0.00038 -0.00017 -0.00066 -0.00081 1.63177 A12 2.19155 0.00130 -0.00177 0.00111 -0.00067 2.19088 A13 0.84081 0.00080 0.00109 0.00022 0.00117 0.84199 A14 0.83754 0.00082 -0.00055 -0.00011 -0.00071 0.83683 A15 0.70482 0.00042 -0.00158 -0.00041 -0.00196 0.70286 A16 1.10140 0.00090 -0.00017 0.00003 -0.00014 1.10126 A17 0.84317 0.00060 -0.00189 -0.00028 -0.00211 0.84106 A18 0.73668 0.00092 -0.00006 0.00082 0.00059 0.73727 A19 2.05088 0.00008 0.00128 0.00050 0.00223 2.05311 A20 2.12037 -0.00001 0.00047 0.00092 0.00106 2.12143 A21 1.66843 -0.00077 0.00133 -0.00028 0.00116 1.66960 A22 1.86568 -0.00084 0.00243 -0.00031 0.00220 1.86789 A23 2.07147 -0.00015 -0.00084 -0.00068 -0.00057 2.07090 A24 1.50837 0.00005 0.00416 0.00282 0.00691 1.51528 A25 2.11371 0.00020 0.00564 0.00318 0.00884 2.12254 A26 1.87941 0.00028 0.00522 0.00375 0.00915 1.88856 A27 1.49405 -0.00001 0.00479 0.00364 0.00864 1.50269 A28 1.72631 0.00073 -0.00027 0.00017 -0.00005 1.72626 A29 1.90605 0.00082 0.00141 0.00038 0.00182 1.90787 A30 0.90925 0.00035 0.00008 0.00039 0.00050 0.90975 A31 1.00273 0.00028 0.00147 0.00073 0.00221 1.00494 A32 0.75742 0.00003 0.00100 -0.00011 0.00098 0.75840 A33 1.02124 0.00042 0.00124 0.00068 0.00197 1.02322 A34 0.93552 0.00028 0.00263 0.00094 0.00362 0.93914 A35 0.75932 0.00038 0.00132 -0.00004 0.00120 0.76052 A36 2.10563 0.00016 0.00298 -0.00254 0.00033 2.10596 A37 2.10690 0.00008 0.00041 0.00017 0.00036 2.10726 A38 2.15235 -0.00066 -0.00044 0.00087 0.00037 2.15272 A39 2.01025 0.00004 -0.00175 0.00203 0.00012 2.01037 A40 1.37172 -0.00020 -0.00523 -0.00161 -0.00665 1.36507 A41 2.04363 -0.00047 -0.00462 -0.00166 -0.00621 2.03742 A42 1.40408 -0.00033 -0.00444 -0.00276 -0.00697 1.39710 A43 1.48124 0.00011 0.00156 0.00227 0.00384 1.48507 A44 1.45162 0.00009 0.00160 0.00238 0.00405 1.45567 A45 2.20588 -0.00006 0.00262 0.00217 0.00478 2.21067 A46 0.72846 -0.00028 0.00026 0.00076 0.00087 0.72932 A47 0.80868 -0.00026 0.00031 -0.00013 0.00012 0.80881 A48 0.82201 -0.00015 0.00136 -0.00013 0.00114 0.82315 A49 0.82234 -0.00019 0.00159 -0.00086 0.00063 0.82297 A50 0.81153 -0.00028 -0.00003 -0.00060 -0.00060 0.81093 A51 2.22425 -0.00021 0.00137 -0.00078 0.00061 2.22485 A52 0.68489 -0.00014 -0.00106 -0.00154 -0.00255 0.68234 A53 1.08576 -0.00025 0.00016 -0.00149 -0.00129 1.08448 A54 0.82469 -0.00027 -0.00085 -0.00140 -0.00217 0.82252 A55 2.32055 -0.00029 -0.00001 -0.00145 -0.00137 2.31918 A56 1.08145 -0.00031 -0.00268 -0.00163 -0.00437 1.07708 A57 1.60771 -0.00012 -0.00087 0.00070 -0.00005 1.60766 A58 0.73080 -0.00031 -0.00009 0.00039 0.00021 0.73101 A59 1.46884 -0.00002 -0.00007 0.00033 0.00035 1.46919 A60 2.03693 -0.00053 -0.00324 -0.00206 -0.00536 2.03157 A61 1.54619 -0.00030 -0.00172 0.00035 -0.00125 1.54493 A62 1.49592 -0.00001 0.00084 -0.00007 0.00079 1.49672 A63 1.36424 -0.00024 -0.00353 -0.00184 -0.00533 1.35891 A64 2.15730 -0.00059 -0.00215 0.00067 -0.00151 2.15579 A65 2.00925 0.00003 -0.00024 0.00133 0.00106 2.01031 A66 2.10469 0.00009 0.00056 0.00047 0.00036 2.10505 A67 2.10387 0.00021 0.00241 -0.00118 0.00099 2.10486 A68 0.90913 0.00034 0.00032 -0.00028 0.00000 0.90913 A69 1.72560 0.00063 0.00113 -0.00059 0.00051 1.72611 A70 0.75771 0.00047 0.00052 0.00035 0.00095 0.75866 A71 1.00130 0.00034 0.00083 0.00038 0.00123 1.00253 A72 1.90381 0.00078 0.00195 -0.00036 0.00161 1.90543 A73 1.51598 -0.00007 0.00151 0.00156 0.00316 1.51913 A74 2.13590 0.00029 0.00341 0.00072 0.00422 2.14013 A75 1.91444 0.00022 0.00368 0.00015 0.00408 1.91852 A76 1.66670 -0.00099 0.00003 -0.00012 0.00001 1.66672 A77 2.07250 0.00010 0.00223 -0.00275 0.00039 2.07289 A78 2.11952 -0.00023 0.00008 0.00183 0.00183 2.12135 A79 2.05621 0.00001 -0.00327 0.00064 -0.00122 2.05500 A80 0.73384 0.00103 0.00067 0.00106 0.00151 0.73535 A81 0.83606 0.00102 0.00030 0.00026 0.00040 0.83645 A82 2.19285 0.00166 0.00058 0.00077 0.00111 2.19396 A83 1.47723 0.00039 -0.00472 -0.00263 -0.00702 1.47020 A84 1.54374 0.00029 0.00092 0.00105 0.00208 1.54582 A85 0.84035 0.00097 0.00098 0.00042 0.00123 0.84158 A86 2.15242 0.00144 -0.00343 -0.00171 -0.00496 2.14746 A87 1.52455 0.00016 0.00042 -0.00028 0.00030 1.52485 A88 2.30338 0.00117 0.00134 0.00055 0.00187 2.30525 A89 2.06031 -0.00045 0.00427 -0.00105 0.00265 2.06296 A90 2.07294 -0.00065 -0.00012 -0.00014 -0.00080 2.07214 A91 1.98684 -0.00037 -0.00127 0.00198 0.00024 1.98708 D1 0.35166 0.00111 -0.00603 -0.00472 -0.01113 0.34053 D2 -3.09574 0.00080 0.00125 -0.00211 -0.00105 -3.09679 D3 2.34767 0.00070 0.00044 -0.00106 -0.00105 2.34663 D4 2.00721 0.00074 0.00093 -0.00139 -0.00096 2.00625 D5 2.86006 -0.00062 -0.00181 -0.00015 -0.00186 2.85820 D6 -0.58734 -0.00093 0.00546 0.00247 0.00823 -0.57911 D7 -1.42711 -0.00104 0.00466 0.00352 0.00823 -1.41888 D8 -1.76758 -0.00099 0.00514 0.00319 0.00832 -1.75926 D9 -2.26720 -0.00008 -0.00528 -0.00360 -0.00904 -2.27624 D10 0.56858 -0.00040 0.00200 -0.00099 0.00105 0.56963 D11 -0.27119 -0.00050 0.00120 0.00006 0.00105 -0.27014 D12 -0.61165 -0.00046 0.00168 -0.00027 0.00114 -0.61052 D13 -1.58307 0.00018 -0.00673 -0.00557 -0.01244 -1.59551 D14 1.25272 -0.00013 0.00055 -0.00296 -0.00235 1.25036 D15 0.41294 -0.00024 -0.00026 -0.00191 -0.00235 0.41059 D16 0.07248 -0.00019 0.00023 -0.00223 -0.00226 0.07022 D17 -2.54397 0.00007 -0.00021 -0.00043 -0.00076 -2.54473 D18 -2.12735 0.00044 0.00090 -0.00173 -0.00103 -2.12838 D19 -2.07210 0.00013 -0.00050 -0.00057 -0.00116 -2.07326 D20 -1.65548 0.00051 0.00061 -0.00187 -0.00144 -1.65692 D21 -3.08231 -0.00038 -0.00003 -0.00169 -0.00176 -3.08407 D22 -2.66569 0.00000 0.00108 -0.00299 -0.00204 -2.66772 D23 0.88694 -0.00093 0.00080 0.00241 0.00348 0.89041 D24 0.47415 0.00004 -0.00733 -0.00131 -0.00890 0.46525 D25 -3.05140 0.00094 -0.00447 -0.00193 -0.00639 -3.05779 D26 -1.21128 0.00065 -0.00244 0.00217 -0.00027 -1.21155 D27 -2.97674 -0.00024 0.00062 0.00154 0.00176 -2.97498 D28 -0.21910 0.00066 0.00349 0.00092 0.00427 -0.21484 D29 1.62102 0.00037 0.00551 0.00502 0.01039 1.63141 D30 1.28421 -0.00101 -0.00610 -0.00286 -0.00914 1.27507 D31 -2.24134 -0.00011 -0.00324 -0.00348 -0.00664 -2.24797 D32 -0.40121 -0.00040 -0.00122 0.00063 -0.00051 -0.40172 D33 1.63740 -0.00064 -0.00660 -0.00281 -0.00954 1.62787 D34 -1.88814 0.00026 -0.00374 -0.00343 -0.00703 -1.89517 D35 -0.04802 -0.00004 -0.00171 0.00067 -0.00091 -0.04893 D36 1.67615 0.00052 -0.00109 -0.00035 -0.00120 1.67495 D37 2.70050 0.00031 -0.00216 0.00101 -0.00093 2.69957 D38 2.15823 0.00055 -0.00079 0.00064 0.00014 2.15837 D39 2.08159 -0.00016 -0.00092 -0.00154 -0.00237 2.07921 D40 3.10594 -0.00036 -0.00200 -0.00019 -0.00211 3.10384 D41 2.56367 -0.00012 -0.00063 -0.00056 -0.00103 2.56264 D42 2.54224 0.00014 -0.00112 -0.00169 -0.00275 2.53948 D43 -2.71659 -0.00007 -0.00219 -0.00033 -0.00249 -2.71908 D44 3.02432 0.00017 -0.00082 -0.00070 -0.00141 3.02291 D45 2.41454 0.00002 0.00064 -0.00003 0.00069 2.41523 D46 3.11489 0.00021 -0.00196 0.00321 0.00113 3.11603 D47 -3.13718 -0.00022 0.00061 -0.00026 0.00037 -3.13681 D48 -2.43682 -0.00003 -0.00200 0.00298 0.00081 -2.43602 D49 1.71603 -0.00033 -0.00175 -0.00202 -0.00385 1.71218 D50 2.41639 -0.00014 -0.00436 0.00122 -0.00341 2.41297 D51 1.45148 -0.00034 -0.00215 -0.00208 -0.00382 1.44767 D52 2.45858 0.00015 -0.00180 -0.00091 -0.00247 2.45611 D53 1.98347 0.00022 -0.00214 0.00070 -0.00127 1.98220 D54 -2.66657 -0.00003 0.00044 -0.00125 -0.00074 -2.66731 D55 -1.65948 0.00045 0.00079 -0.00007 0.00061 -1.65887 D56 -2.13458 0.00053 0.00045 0.00153 0.00180 -2.13278 D57 -3.08370 -0.00045 -0.00035 -0.00078 -0.00110 -3.08480 D58 -2.07661 0.00004 0.00000 0.00039 0.00025 -2.07636 D59 -2.55171 0.00012 -0.00035 0.00200 0.00144 -2.55027 D60 2.74676 -0.00025 0.00018 -0.00085 -0.00062 2.74613 D61 -2.52934 0.00023 0.00053 0.00032 0.00073 -2.52861 D62 -3.00444 0.00031 0.00018 0.00193 0.00192 -3.00252 D63 -0.88878 0.00082 -0.00355 -0.00112 -0.00492 -0.89370 D64 -2.01087 0.00014 0.00021 -0.00034 0.00009 -2.01077 D65 -1.72720 -0.00031 -0.00408 0.00147 -0.00257 -1.72978 D66 -1.26806 0.00000 -0.00426 0.00168 -0.00249 -1.27055 D67 -0.00009 -0.00007 -0.00439 0.00384 -0.00081 -0.00090 D68 -2.13216 0.00032 -0.00408 0.00314 -0.00085 -2.13301 D69 2.56064 -0.00011 0.00091 0.00064 0.00170 2.56234 D70 3.01978 0.00019 0.00073 0.00084 0.00178 3.02157 D71 -1.99543 0.00013 0.00060 0.00301 0.00347 -1.99197 D72 2.15568 0.00051 0.00091 0.00230 0.00343 2.15911 D73 3.10206 -0.00035 -0.00105 0.00109 0.00008 3.10213 D74 -2.72199 -0.00005 -0.00123 0.00130 0.00016 -2.72183 D75 -1.45402 -0.00012 -0.00136 0.00347 0.00184 -1.45218 D76 2.69710 0.00027 -0.00105 0.00276 0.00180 2.69890 D77 2.07952 -0.00015 -0.00051 -0.00016 -0.00051 2.07901 D78 2.53866 0.00016 -0.00069 0.00004 -0.00043 2.53823 D79 -2.47655 0.00009 -0.00081 0.00221 0.00125 -2.47530 D80 1.67457 0.00048 -0.00050 0.00150 0.00121 1.67578 D81 0.25916 -0.00046 -0.00182 -0.00048 -0.00214 0.25702 D82 0.61106 -0.00010 -0.00198 -0.00027 -0.00204 0.60902 D83 2.30578 0.00033 0.00234 0.00027 0.00292 2.30870 D84 -0.54868 0.00079 -0.00235 0.00130 -0.00095 -0.54963 D85 -0.82506 -0.00020 -0.00190 0.00102 -0.00078 -0.82584 D86 -0.47315 0.00016 -0.00206 0.00124 -0.00069 -0.47384 D87 1.22156 0.00059 0.00227 0.00178 0.00428 1.22584 D88 -1.63289 0.00105 -0.00243 0.00280 0.00040 -1.63249 D89 -0.39919 -0.00041 -0.00167 0.00135 -0.00017 -0.39936 D90 -0.04729 -0.00004 -0.00183 0.00156 -0.00007 -0.04736 D91 1.64743 0.00038 0.00249 0.00210 0.00489 1.65232 D92 -1.20703 0.00084 -0.00220 0.00313 0.00102 -1.20601 D93 -2.26264 0.00001 -0.00098 0.00048 -0.00040 -2.26304 D94 -1.91074 0.00038 -0.00114 0.00070 -0.00031 -1.91104 D95 -0.21602 0.00080 0.00319 0.00124 0.00466 -0.21136 D96 -3.07048 0.00126 -0.00150 0.00226 0.00078 -3.06969 D97 1.27799 -0.00098 -0.00609 -0.00160 -0.00776 1.27023 D98 1.62990 -0.00061 -0.00625 -0.00138 -0.00766 1.62223 D99 -2.95857 -0.00019 -0.00193 -0.00085 -0.00270 -2.96127 D100 0.47016 0.00027 -0.00662 0.00018 -0.00657 0.46358 D101 0.41026 -0.00004 0.00036 -0.00232 -0.00210 0.40817 D102 -1.41500 -0.00143 0.00246 0.00180 0.00483 -1.41017 D103 2.34475 0.00119 0.00176 -0.00022 0.00120 2.34595 D104 1.24819 -0.00013 0.00199 -0.00421 -0.00242 1.24577 D105 -0.57707 -0.00151 0.00409 -0.00009 0.00451 -0.57256 D106 -3.10050 0.00111 0.00339 -0.00211 0.00087 -3.09963 D107 -1.60884 0.00031 -0.00433 -0.00265 -0.00651 -1.61534 D108 2.84909 -0.00107 -0.00223 0.00147 0.00042 2.84951 D109 0.32565 0.00155 -0.00293 -0.00055 -0.00321 0.32244 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.014320 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-3.064282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028953 -0.268699 0.688952 2 1 0 -0.865837 -0.240790 1.285540 3 1 0 -0.092681 0.146389 -0.294806 4 6 0 1.272025 -0.101973 1.332207 5 1 0 1.311613 -0.273338 2.393362 6 6 0 2.437804 -0.075066 0.631915 7 1 0 2.453240 0.241710 -0.392273 8 1 0 3.382676 -0.024320 1.140402 9 6 0 2.537661 -2.199039 0.029579 10 1 0 3.439860 -2.157776 -0.552518 11 1 0 2.666447 -2.502216 1.049503 12 6 0 1.325750 -2.310269 -0.578105 13 1 0 1.263923 -2.158969 -1.640887 14 6 0 0.125439 -2.280062 0.159762 15 1 0 0.128930 -2.692291 1.152256 16 1 0 -0.805551 -2.411098 -0.362244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075800 0.000000 3 H 1.074651 1.801437 0.000000 4 C 1.409540 2.142873 2.138055 0.000000 5 H 2.133131 2.443280 3.061774 1.075631 0.000000 6 C 2.417293 3.371755 2.703925 1.360210 2.100074 7 H 2.703097 3.750219 2.549569 2.118306 3.054235 8 H 3.392784 4.256499 3.763917 2.120770 2.433355 9 C 3.233357 4.122617 3.539061 2.774231 3.286181 10 H 4.091960 5.058885 4.225451 3.532424 4.093745 11 H 3.474905 4.200808 4.054018 2.790251 2.934183 12 C 2.730407 3.543864 2.850855 2.920403 3.602624 13 H 3.244445 4.096250 2.994492 3.615327 4.453430 14 C 2.082050 2.531528 2.478280 2.726419 3.228455 15 H 2.469502 2.648996 3.193932 2.837040 2.964863 16 H 2.528098 2.725630 2.655837 3.538297 4.079922 6 7 8 9 10 6 C 0.000000 7 H 1.072170 0.000000 8 H 1.074205 1.812103 0.000000 9 C 2.209986 2.478375 2.584063 0.000000 10 H 2.597052 2.599352 2.724130 1.074477 0.000000 11 H 2.473401 3.106977 2.580933 1.071796 1.811981 12 C 2.774337 2.796134 3.522751 1.360287 2.119756 13 H 3.299436 2.955803 4.096512 2.101064 2.432951 14 C 3.229856 3.476023 4.081620 2.417091 3.392297 15 H 3.528671 4.049240 4.207739 2.702903 3.762209 16 H 4.118828 4.202144 5.049346 3.372768 4.257216 11 12 13 14 15 11 H 0.000000 12 C 2.117409 0.000000 13 H 3.053373 1.075277 0.000000 14 C 2.701428 1.409293 2.133811 0.000000 15 H 2.546700 2.138333 3.061746 1.074704 0.000000 16 H 3.749147 2.144577 2.445654 1.075361 1.801675 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 1.024059 -1.202428 0.257946 2 1 0 1.376942 -2.112255 -0.194863 3 1 0 0.913648 -1.263677 1.325153 4 6 0 1.428489 0.027445 -0.299414 5 1 0 1.792807 0.020798 -1.311447 6 6 0 1.061366 1.214574 0.253866 7 1 0 0.839571 1.284696 1.300497 8 1 0 1.311944 2.143652 -0.223568 9 6 0 -1.089734 1.190500 -0.252323 10 1 0 -1.375512 2.111907 0.220794 11 1 0 -0.864367 1.265251 -1.297488 12 6 0 -1.429780 -0.005716 0.298874 13 1 0 -1.811444 -0.022545 1.303995 14 6 0 -0.993052 -1.224652 -0.257517 15 1 0 -0.870798 -1.281305 -1.323741 16 1 0 -1.320885 -2.144862 0.192084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5657348 3.7723396 2.3725264 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 228.8943666115 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) = -231.619448235 A.U. after 10 cycles Convg = 0.6597D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000931956 -0.025461507 -0.006259752 2 1 0.000049889 -0.000728905 -0.000164693 3 1 0.000042175 -0.000422852 -0.000307855 4 6 0.000637294 0.000335040 -0.000284370 5 1 0.000091266 0.000370873 0.000272510 6 6 -0.000131670 0.008121615 0.002559642 7 1 -0.000182701 -0.000081823 0.000153002 8 1 -0.000039207 0.000244033 0.000183469 9 6 0.000227892 -0.008637167 -0.003059797 10 1 -0.000062153 0.000400034 0.000082572 11 1 -0.000091595 0.000083998 0.000113378 12 6 0.000335355 -0.001230640 0.000269778 13 1 0.000109189 0.000298785 -0.000354277 14 6 -0.001882122 0.026503924 0.006976995 15 1 -0.000007056 -0.000006315 0.000005082 16 1 -0.000028512 0.000210907 -0.000185683 ------------------------------------------------------------------- Cartesian Forces: Max 0.026503924 RMS 0.005779966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005694191 RMS 0.000859074 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 8 9 10 11 DE= -4.28D-05 DEPred=-3.06D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 6.25D-02 DXNew= 2.7491D+00 1.8737D-01 Trust test= 1.40D+00 RLast= 6.25D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00764 0.01417 0.01825 0.02177 0.02237 Eigenvalues --- 0.02864 0.03326 0.03568 0.04032 0.04518 Eigenvalues --- 0.04636 0.04865 0.05133 0.05194 0.05664 Eigenvalues --- 0.05945 0.06074 0.06583 0.06975 0.07405 Eigenvalues --- 0.07546 0.07878 0.08475 0.09640 0.10266 Eigenvalues --- 0.10780 0.24442 0.24844 0.25627 0.25841 Eigenvalues --- 0.26586 0.27364 0.27929 0.29073 0.29493 Eigenvalues --- 0.30394 0.31564 0.33083 0.33766 0.43062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.02214135D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03133 -1.27106 0.20711 0.07492 -0.04230 Iteration 1 RMS(Cart)= 0.00150749 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002475 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03297 0.00143 -0.00080 0.00027 -0.00051 2.03246 R2 2.03080 0.00126 0.00028 -0.00033 -0.00003 2.03077 R3 2.66364 0.00161 0.00072 -0.00015 0.00059 2.66423 R4 5.15972 -0.00193 0.00473 -0.00003 0.00471 5.16443 R5 6.13111 -0.00100 0.00453 0.00037 0.00489 6.13600 R6 3.93450 -0.00569 0.00002 0.00000 0.00004 3.93454 R7 4.66668 -0.00295 -0.00703 0.00148 -0.00555 4.66113 R8 4.77741 -0.00333 0.00112 -0.00045 0.00069 4.77810 R9 4.78389 -0.00372 -0.00373 -0.00222 -0.00596 4.77794 R10 5.38733 -0.00053 -0.00397 -0.00024 -0.00423 5.38310 R11 4.68327 -0.00326 -0.00994 -0.00089 -0.01082 4.67245 R12 2.03265 -0.00009 0.00078 -0.00015 0.00060 2.03325 R13 2.57042 -0.00026 -0.00062 0.00030 -0.00032 2.57010 R14 5.24254 0.00048 0.00254 -0.00039 0.00217 5.24471 R15 5.27281 -0.00015 -0.00331 -0.00050 -0.00385 5.26897 R16 5.51876 -0.00015 0.00488 0.00083 0.00567 5.52443 R17 5.15219 -0.00239 0.00256 0.00128 0.00384 5.15603 R18 5.36123 -0.00061 -0.00256 0.00394 0.00134 5.36257 R19 6.20998 0.00044 0.00479 0.00212 0.00697 6.21695 R20 2.02611 -0.00016 -0.00054 0.00004 -0.00050 2.02560 R21 2.02995 -0.00050 0.00039 -0.00038 0.00000 2.02995 R22 4.17627 0.00186 0.00001 0.00000 0.00003 4.17630 R23 4.90772 0.00118 -0.00241 -0.00147 -0.00388 4.90384 R24 4.67405 0.00103 -0.00634 -0.00037 -0.00672 4.66733 R25 5.24274 0.00076 0.00305 0.00080 0.00385 5.24659 R26 4.68345 0.00110 -0.00553 -0.00019 -0.00573 4.67772 R27 4.88317 0.00144 0.00400 0.00157 0.00559 4.88876 R28 2.03047 -0.00050 -0.00036 0.00014 -0.00021 2.03025 R29 2.02540 -0.00017 0.00045 -0.00027 0.00017 2.02557 R30 2.57057 -0.00038 0.00063 -0.00086 -0.00022 2.57035 R31 2.03198 0.00071 0.00124 -0.00010 0.00115 2.03313 R32 2.66318 0.00141 0.00098 0.00018 0.00117 2.66435 R33 2.03090 0.00097 0.00025 -0.00037 -0.00011 2.03078 R34 2.03214 0.00152 -0.00013 0.00023 0.00010 2.03224 A1 1.98612 -0.00025 0.00158 0.00070 0.00213 1.98825 A2 2.06846 -0.00036 0.00216 -0.00011 0.00200 2.07046 A3 2.30740 0.00078 -0.00262 -0.00142 -0.00402 2.30338 A4 2.38902 0.00072 -0.00240 -0.00089 -0.00327 2.38575 A5 1.52587 0.00005 -0.00265 -0.00168 -0.00431 1.52156 A6 1.54881 0.00009 -0.00171 -0.00078 -0.00248 1.54634 A7 2.06223 -0.00047 0.00052 0.00009 0.00056 2.06279 A8 1.17099 0.00033 -0.00447 -0.00002 -0.00449 1.16650 A9 2.15964 0.00116 -0.00502 -0.00078 -0.00579 2.15384 A10 1.48000 0.00027 -0.00591 -0.00102 -0.00690 1.47310 A11 1.63177 0.00040 -0.00033 0.00009 -0.00025 1.63152 A12 2.19088 0.00133 0.00080 0.00080 0.00157 2.19245 A13 0.84199 0.00074 0.00030 -0.00008 0.00022 0.84220 A14 0.83683 0.00083 -0.00055 -0.00006 -0.00061 0.83622 A15 0.70286 0.00043 -0.00070 0.00002 -0.00067 0.70219 A16 1.10126 0.00085 0.00035 -0.00020 0.00015 1.10141 A17 0.84106 0.00063 -0.00074 -0.00018 -0.00092 0.84014 A18 0.73727 0.00091 0.00068 -0.00005 0.00062 0.73789 A19 2.05311 0.00003 0.00048 -0.00033 0.00024 2.05335 A20 2.12143 -0.00007 0.00068 -0.00004 0.00067 2.12210 A21 1.66960 -0.00083 -0.00013 -0.00049 -0.00059 1.66900 A22 1.86789 -0.00092 0.00007 -0.00046 -0.00039 1.86750 A23 2.07090 -0.00005 -0.00132 0.00068 -0.00053 2.07037 A24 1.51528 0.00006 0.00106 0.00161 0.00269 1.51797 A25 2.12254 0.00013 0.00126 0.00142 0.00268 2.12523 A26 1.88856 0.00018 0.00250 0.00117 0.00367 1.89224 A27 1.50269 -0.00008 0.00225 0.00151 0.00380 1.50648 A28 1.72626 0.00070 -0.00070 -0.00005 -0.00073 1.72553 A29 1.90787 0.00075 0.00011 -0.00009 0.00002 1.90789 A30 0.90975 0.00029 0.00012 -0.00019 -0.00006 0.90969 A31 1.00494 0.00020 0.00103 -0.00023 0.00081 1.00575 A32 0.75840 -0.00003 -0.00012 -0.00015 -0.00027 0.75813 A33 1.02322 0.00035 0.00076 -0.00004 0.00072 1.02394 A34 0.93914 0.00018 0.00168 0.00007 0.00174 0.94088 A35 0.76052 0.00034 0.00010 -0.00032 -0.00021 0.76030 A36 2.10596 0.00018 -0.00152 0.00005 -0.00142 2.10455 A37 2.10726 0.00006 0.00032 -0.00073 -0.00042 2.10683 A38 2.15272 -0.00069 0.00168 -0.00006 0.00160 2.15432 A39 2.01037 0.00005 0.00086 0.00048 0.00133 2.01170 A40 1.36507 -0.00014 -0.00233 -0.00029 -0.00263 1.36244 A41 2.03742 -0.00042 -0.00203 -0.00016 -0.00221 2.03521 A42 1.39710 -0.00024 -0.00273 -0.00008 -0.00285 1.39426 A43 1.48507 0.00010 0.00161 0.00111 0.00272 1.48779 A44 1.45567 0.00008 0.00199 0.00067 0.00268 1.45835 A45 2.21067 -0.00012 0.00190 0.00070 0.00260 2.21326 A46 0.72932 -0.00030 0.00087 0.00014 0.00101 0.73034 A47 0.80881 -0.00031 0.00015 -0.00020 -0.00005 0.80876 A48 0.82315 -0.00021 0.00012 -0.00019 -0.00006 0.82308 A49 0.82297 -0.00016 -0.00054 0.00014 -0.00040 0.82256 A50 0.81093 -0.00027 -0.00052 -0.00026 -0.00077 0.81016 A51 2.22485 -0.00021 -0.00187 -0.00078 -0.00263 2.22222 A52 0.68234 -0.00009 -0.00121 -0.00016 -0.00136 0.68097 A53 1.08448 -0.00022 -0.00091 -0.00018 -0.00109 1.08339 A54 0.82252 -0.00023 -0.00106 -0.00036 -0.00140 0.82112 A55 2.31918 -0.00025 -0.00240 -0.00078 -0.00316 2.31602 A56 1.07708 -0.00024 -0.00265 0.00027 -0.00239 1.07469 A57 1.60766 -0.00012 0.00097 0.00046 0.00141 1.60908 A58 0.73101 -0.00032 0.00018 -0.00008 0.00011 0.73111 A59 1.46919 -0.00004 -0.00095 -0.00093 -0.00186 1.46733 A60 2.03157 -0.00046 -0.00305 -0.00013 -0.00318 2.02839 A61 1.54493 -0.00027 0.00080 0.00051 0.00128 1.54622 A62 1.49672 -0.00002 -0.00135 -0.00043 -0.00177 1.49495 A63 1.35891 -0.00017 -0.00281 -0.00027 -0.00307 1.35584 A64 2.15579 -0.00055 0.00090 0.00036 0.00124 2.15703 A65 2.01031 0.00003 0.00090 0.00003 0.00087 2.01118 A66 2.10505 0.00006 0.00097 -0.00031 0.00063 2.10568 A67 2.10486 0.00020 -0.00053 0.00042 -0.00008 2.10478 A68 0.90913 0.00034 -0.00052 -0.00006 -0.00057 0.90856 A69 1.72611 0.00063 -0.00105 -0.00048 -0.00151 1.72460 A70 0.75866 0.00043 0.00019 -0.00011 0.00007 0.75873 A71 1.00253 0.00030 0.00038 -0.00002 0.00035 1.00287 A72 1.90543 0.00074 -0.00057 -0.00037 -0.00095 1.90448 A73 1.51913 -0.00005 -0.00078 0.00030 -0.00046 1.51868 A74 2.14013 0.00027 -0.00138 -0.00018 -0.00157 2.13856 A75 1.91852 0.00016 -0.00101 -0.00045 -0.00145 1.91707 A76 1.66672 -0.00098 -0.00121 0.00018 -0.00102 1.66569 A77 2.07289 0.00006 -0.00140 -0.00044 -0.00180 2.07109 A78 2.12135 -0.00025 0.00108 0.00006 0.00118 2.12253 A79 2.05500 0.00008 -0.00096 0.00024 -0.00068 2.05432 A80 0.73535 0.00102 0.00136 0.00043 0.00177 0.73712 A81 0.83645 0.00101 0.00056 0.00001 0.00057 0.83702 A82 2.19396 0.00167 0.00242 0.00032 0.00271 2.19667 A83 1.47020 0.00052 -0.00432 0.00021 -0.00411 1.46609 A84 1.54582 0.00026 0.00054 0.00009 0.00064 1.54646 A85 0.84158 0.00093 0.00074 -0.00015 0.00058 0.84216 A86 2.14746 0.00154 -0.00282 0.00097 -0.00187 2.14559 A87 1.52485 0.00016 -0.00058 -0.00092 -0.00148 1.52337 A88 2.30525 0.00112 0.00042 -0.00064 -0.00023 2.30502 A89 2.06296 -0.00053 0.00042 0.00017 0.00061 2.06357 A90 2.07214 -0.00065 -0.00051 -0.00066 -0.00117 2.07096 A91 1.98708 -0.00033 0.00090 0.00019 0.00106 1.98814 D1 0.34053 0.00120 -0.00362 -0.00308 -0.00670 0.33383 D2 -3.09679 0.00082 -0.00351 -0.00178 -0.00533 -3.10212 D3 2.34663 0.00071 -0.00201 -0.00163 -0.00367 2.34296 D4 2.00625 0.00078 -0.00204 -0.00155 -0.00364 2.00261 D5 2.85820 -0.00069 0.00359 -0.00170 0.00195 2.86015 D6 -0.57911 -0.00107 0.00371 -0.00040 0.00331 -0.57580 D7 -1.41888 -0.00117 0.00520 -0.00024 0.00498 -1.41391 D8 -1.75926 -0.00111 0.00517 -0.00017 0.00500 -1.75425 D9 -2.27624 -0.00001 -0.00179 -0.00169 -0.00344 -2.27968 D10 0.56963 -0.00039 -0.00168 -0.00038 -0.00207 0.56756 D11 -0.27014 -0.00049 -0.00018 -0.00023 -0.00041 -0.27055 D12 -0.61052 -0.00043 -0.00021 -0.00016 -0.00038 -0.61090 D13 -1.59551 0.00028 -0.00383 -0.00249 -0.00629 -1.60180 D14 1.25036 -0.00010 -0.00371 -0.00118 -0.00492 1.24544 D15 0.41059 -0.00020 -0.00222 -0.00103 -0.00326 0.40733 D16 0.07022 -0.00014 -0.00225 -0.00096 -0.00323 0.06698 D17 -2.54473 0.00007 -0.00115 0.00051 -0.00062 -2.54535 D18 -2.12838 0.00048 -0.00239 0.00067 -0.00171 -2.13009 D19 -2.07326 0.00011 -0.00075 -0.00118 -0.00193 -2.07520 D20 -1.65692 0.00052 -0.00199 -0.00102 -0.00301 -1.65993 D21 -3.08407 -0.00040 -0.00184 -0.00118 -0.00301 -3.08708 D22 -2.66772 0.00001 -0.00307 -0.00102 -0.00409 -2.67181 D23 0.89041 -0.00100 0.00252 0.00070 0.00319 0.89360 D24 0.46525 0.00014 -0.00120 0.00029 -0.00089 0.46435 D25 -3.05779 0.00102 -0.00196 -0.00023 -0.00218 -3.05997 D26 -1.21155 0.00066 0.00196 0.00070 0.00267 -1.20887 D27 -2.97498 -0.00024 -0.00084 0.00144 0.00061 -2.97437 D28 -0.21484 0.00064 -0.00159 0.00092 -0.00067 -0.21551 D29 1.63141 0.00028 0.00232 0.00185 0.00418 1.63559 D30 1.27507 -0.00091 -0.00289 -0.00027 -0.00314 1.27193 D31 -2.24797 -0.00003 -0.00365 -0.00079 -0.00443 -2.25240 D32 -0.40172 -0.00039 0.00027 0.00014 0.00042 -0.40130 D33 1.62787 -0.00056 -0.00318 -0.00062 -0.00378 1.62408 D34 -1.89517 0.00032 -0.00394 -0.00114 -0.00507 -1.90024 D35 -0.04893 -0.00004 -0.00002 -0.00021 -0.00021 -0.04914 D36 1.67495 0.00052 -0.00006 0.00035 0.00028 1.67523 D37 2.69957 0.00027 0.00075 0.00029 0.00105 2.70062 D38 2.15837 0.00054 0.00106 0.00008 0.00115 2.15952 D39 2.07921 -0.00012 -0.00144 -0.00001 -0.00147 2.07775 D40 3.10384 -0.00036 -0.00063 -0.00007 -0.00070 3.10314 D41 2.56264 -0.00010 -0.00032 -0.00028 -0.00060 2.56204 D42 2.53948 0.00017 -0.00172 -0.00034 -0.00207 2.53742 D43 -2.71908 -0.00007 -0.00091 -0.00040 -0.00130 -2.72038 D44 3.02291 0.00019 -0.00059 -0.00061 -0.00120 3.02171 D45 2.41523 -0.00002 0.00032 -0.00084 -0.00054 2.41469 D46 3.11603 0.00017 0.00196 0.00016 0.00213 3.11816 D47 -3.13681 -0.00022 -0.00005 -0.00025 -0.00031 -3.13713 D48 -2.43602 -0.00002 0.00159 0.00075 0.00236 -2.43366 D49 1.71218 -0.00025 -0.00297 -0.00079 -0.00375 1.70843 D50 2.41297 -0.00006 -0.00133 0.00022 -0.00108 2.41190 D51 1.44767 -0.00038 -0.00084 -0.00201 -0.00283 1.44484 D52 2.45611 0.00012 0.00046 -0.00133 -0.00085 2.45526 D53 1.98220 0.00018 0.00155 0.00047 0.00204 1.98425 D54 -2.66731 -0.00002 -0.00149 -0.00078 -0.00228 -2.66958 D55 -1.65887 0.00048 -0.00019 -0.00010 -0.00031 -1.65917 D56 -2.13278 0.00055 0.00091 0.00170 0.00259 -2.13018 D57 -3.08480 -0.00043 -0.00108 -0.00087 -0.00193 -3.08673 D58 -2.07636 0.00007 0.00023 -0.00019 0.00004 -2.07632 D59 -2.55027 0.00013 0.00132 0.00162 0.00294 -2.54733 D60 2.74613 -0.00025 -0.00086 -0.00083 -0.00168 2.74445 D61 -2.52861 0.00025 0.00044 -0.00015 0.00029 -2.52832 D62 -3.00252 0.00032 0.00154 0.00166 0.00319 -2.99933 D63 -0.89370 0.00093 -0.00276 -0.00028 -0.00305 -0.89675 D64 -2.01077 0.00014 -0.00030 0.00037 0.00005 -2.01072 D65 -1.72978 -0.00029 0.00030 -0.00022 0.00009 -1.72968 D66 -1.27055 0.00001 0.00033 -0.00028 0.00006 -1.27050 D67 -0.00090 -0.00001 0.00032 0.00046 0.00079 -0.00011 D68 -2.13301 0.00033 0.00227 0.00025 0.00254 -2.13047 D69 2.56234 -0.00015 0.00103 -0.00087 0.00017 2.56251 D70 3.02157 0.00015 0.00107 -0.00093 0.00013 3.02170 D71 -1.99197 0.00013 0.00105 -0.00019 0.00086 -1.99110 D72 2.15911 0.00047 0.00301 -0.00039 0.00261 2.16173 D73 3.10213 -0.00035 0.00097 0.00010 0.00106 3.10319 D74 -2.72183 -0.00005 0.00100 0.00004 0.00102 -2.72081 D75 -1.45218 -0.00007 0.00099 0.00078 0.00175 -1.45042 D76 2.69890 0.00027 0.00295 0.00057 0.00350 2.70241 D77 2.07901 -0.00018 -0.00017 -0.00031 -0.00049 2.07852 D78 2.53823 0.00012 -0.00014 -0.00037 -0.00053 2.53771 D79 -2.47530 0.00010 -0.00015 0.00037 0.00021 -2.47509 D80 1.67578 0.00044 0.00181 0.00016 0.00196 1.67774 D81 0.25702 -0.00045 -0.00015 -0.00042 -0.00056 0.25646 D82 0.60902 -0.00009 -0.00022 -0.00057 -0.00079 0.60823 D83 2.30870 0.00032 -0.00201 -0.00061 -0.00266 2.30604 D84 -0.54963 0.00079 0.00280 -0.00008 0.00274 -0.54689 D85 -0.82584 -0.00022 0.00076 -0.00024 0.00053 -0.82531 D86 -0.47384 0.00014 0.00069 -0.00040 0.00030 -0.47354 D87 1.22584 0.00055 -0.00110 -0.00043 -0.00158 1.22426 D88 -1.63249 0.00102 0.00371 0.00009 0.00382 -1.62867 D89 -0.39936 -0.00044 0.00108 -0.00009 0.00098 -0.39838 D90 -0.04736 -0.00008 0.00100 -0.00025 0.00076 -0.04660 D91 1.65232 0.00033 -0.00079 -0.00028 -0.00112 1.65120 D92 -1.20601 0.00080 0.00403 0.00024 0.00428 -1.20173 D93 -2.26304 -0.00001 0.00146 0.00051 0.00199 -2.26105 D94 -1.91104 0.00035 0.00139 0.00035 0.00176 -1.90928 D95 -0.21136 0.00076 -0.00040 0.00031 -0.00011 -0.21148 D96 -3.06969 0.00123 0.00441 0.00084 0.00529 -3.06440 D97 1.27023 -0.00089 -0.00256 0.00008 -0.00246 1.26777 D98 1.62223 -0.00053 -0.00264 -0.00008 -0.00269 1.61954 D99 -2.96127 -0.00012 -0.00443 -0.00012 -0.00457 -2.96584 D100 0.46358 0.00035 0.00039 0.00041 0.00083 0.46442 D101 0.40817 -0.00005 -0.00210 -0.00104 -0.00314 0.40503 D102 -1.41017 -0.00156 0.00197 -0.00173 0.00024 -1.40993 D103 2.34595 0.00114 0.00030 -0.00128 -0.00099 2.34496 D104 1.24577 -0.00011 -0.00470 -0.00134 -0.00606 1.23971 D105 -0.57256 -0.00163 -0.00064 -0.00203 -0.00268 -0.57525 D106 -3.09963 0.00108 -0.00231 -0.00158 -0.00391 -3.10354 D107 -1.61534 0.00035 0.00024 -0.00071 -0.00053 -1.61587 D108 2.84951 -0.00116 0.00431 -0.00140 0.00285 2.85236 D109 0.32244 0.00155 0.00264 -0.00095 0.00163 0.32407 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.009021 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-1.098171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029341 -0.268736 0.690936 2 1 0 -0.865614 -0.244680 1.286960 3 1 0 -0.092486 0.141615 -0.294767 4 6 0 1.273261 -0.101192 1.333022 5 1 0 1.313622 -0.269290 2.394990 6 6 0 2.438811 -0.075921 0.632618 7 1 0 2.452575 0.238331 -0.392093 8 1 0 3.383469 -0.022494 1.141230 9 6 0 2.537581 -2.199506 0.028679 10 1 0 3.439609 -2.155834 -0.553296 11 1 0 2.666547 -2.499642 1.049576 12 6 0 1.325632 -2.312595 -0.578321 13 1 0 1.264712 -2.159892 -1.641573 14 6 0 0.124063 -2.279361 0.158555 15 1 0 0.125201 -2.689994 1.151650 16 1 0 -0.806074 -2.408617 -0.365521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075532 0.000000 3 H 1.074635 1.802446 0.000000 4 C 1.409852 2.144178 2.138672 0.000000 5 H 2.133817 2.444873 3.062805 1.075948 0.000000 6 C 2.417876 3.372814 2.704594 1.360041 2.099857 7 H 2.702245 3.750053 2.548756 2.117092 3.053314 8 H 3.393165 4.257383 3.764475 2.120366 2.432507 9 C 3.233841 4.121450 3.535918 2.775381 3.289869 10 H 4.091355 5.057074 4.221470 3.531687 4.095273 11 H 3.472811 4.197304 4.049167 2.788216 2.935135 12 C 2.732900 3.543601 2.848615 2.923402 3.607744 13 H 3.247031 4.096661 2.992124 3.617531 4.457646 14 C 2.082070 2.528376 2.472553 2.728452 3.233741 15 H 2.466564 2.641890 3.187086 2.837752 2.969519 16 H 2.528461 2.723392 2.649132 3.540183 4.085371 6 7 8 9 10 6 C 0.000000 7 H 1.071904 0.000000 8 H 1.074205 1.812642 0.000000 9 C 2.210003 2.475344 2.587021 0.000000 10 H 2.595001 2.594659 2.725016 1.074364 0.000000 11 H 2.469846 3.101724 2.580434 1.071888 1.812464 12 C 2.776374 2.794978 3.526486 1.360168 2.119929 13 H 3.300514 2.953590 4.098974 2.100359 2.431983 14 C 3.230781 3.473320 4.084461 2.418328 3.393352 15 H 3.529244 4.046591 4.210935 2.705775 3.765298 16 H 4.119107 4.198314 5.051352 3.373300 4.257345 11 12 13 14 15 11 H 0.000000 12 C 2.117330 0.000000 13 H 3.053334 1.075887 0.000000 14 C 2.703084 1.409914 2.134435 0.000000 15 H 2.550508 2.139221 3.062938 1.074644 0.000000 16 H 3.750984 2.144453 2.445062 1.075416 1.802292 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 1.019745 -1.206488 0.257733 2 1 0 1.365741 -2.118196 -0.195967 3 1 0 0.902662 -1.267661 1.324218 4 6 0 1.430148 0.022594 -0.297792 5 1 0 1.798924 0.015330 -1.308542 6 6 0 1.065847 1.210946 0.254308 7 1 0 0.840639 1.280225 1.299994 8 1 0 1.323332 2.138898 -0.221637 9 6 0 -1.085098 1.194883 -0.252932 10 1 0 -1.365430 2.117480 0.220867 11 1 0 -0.854984 1.268989 -1.297202 12 6 0 -1.432145 -0.000053 0.296380 13 1 0 -1.814180 -0.014233 1.302055 14 6 0 -0.997633 -1.221860 -0.257015 15 1 0 -0.872501 -1.281332 -1.322691 16 1 0 -1.329382 -2.139633 0.194818 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649702 3.7700203 2.3703425 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 228.8558152648 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) = -231.619467394 A.U. after 10 cycles Convg = 0.5235D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001398644 -0.026019701 -0.006915929 2 1 0.000009744 -0.000356326 -0.000050686 3 1 -0.000056070 0.000028190 -0.000056661 4 6 0.000134263 0.000111980 0.000078060 5 1 0.000001802 0.000349704 0.000055542 6 6 -0.000367624 0.008366085 0.002343031 7 1 0.000015217 0.000077934 0.000006828 8 1 -0.000001576 0.000106764 0.000065566 9 6 0.000216251 -0.008605206 -0.002391692 10 1 -0.000026631 0.000202579 0.000044578 11 1 -0.000002270 -0.000128915 -0.000057090 12 6 -0.000021848 -0.000390622 -0.000051572 13 1 0.000018466 0.000061155 0.000012696 14 6 -0.001268149 0.026274071 0.007043896 15 1 -0.000004132 -0.000275277 -0.000082292 16 1 -0.000046088 0.000197585 -0.000044276 ------------------------------------------------------------------- Cartesian Forces: Max 0.026274071 RMS 0.005817477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005679443 RMS 0.000854396 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 8 9 10 11 12 DE= -1.92D-05 DEPred=-1.10D-05 R= 1.74D+00 SS= 1.41D+00 RLast= 4.05D-02 DXNew= 2.7491D+00 1.2159D-01 Trust test= 1.74D+00 RLast= 4.05D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00701 0.01360 0.01667 0.01856 0.02412 Eigenvalues --- 0.02805 0.03204 0.03652 0.04031 0.04451 Eigenvalues --- 0.04621 0.04755 0.05037 0.05173 0.05692 Eigenvalues --- 0.05919 0.06070 0.06593 0.06980 0.07159 Eigenvalues --- 0.07433 0.07916 0.08415 0.09618 0.10280 Eigenvalues --- 0.10760 0.24369 0.24901 0.25643 0.25903 Eigenvalues --- 0.26600 0.27376 0.28018 0.29113 0.29510 Eigenvalues --- 0.30358 0.31427 0.33175 0.33794 0.43158 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.44822462D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79436 -1.27541 0.56379 -0.06805 -0.01468 Iteration 1 RMS(Cart)= 0.00090673 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001357 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03246 0.00145 -0.00007 -0.00012 -0.00019 2.03227 R2 2.03077 0.00117 -0.00003 0.00006 0.00003 2.03080 R3 2.66423 0.00139 0.00043 -0.00025 0.00017 2.66441 R4 5.16443 -0.00205 0.00194 -0.00081 0.00115 5.16558 R5 6.13600 -0.00120 0.00282 -0.00140 0.00137 6.13737 R6 3.93454 -0.00568 0.00002 0.00000 0.00002 3.93456 R7 4.66113 -0.00285 -0.00012 0.00153 0.00140 4.66253 R8 4.77810 -0.00334 0.00020 -0.00099 -0.00079 4.77731 R9 4.77794 -0.00357 -0.00211 -0.00194 -0.00406 4.77388 R10 5.38310 -0.00050 0.00010 -0.00027 -0.00016 5.38294 R11 4.67245 -0.00313 -0.00277 -0.00020 -0.00297 4.66948 R12 2.03325 -0.00024 0.00015 -0.00004 0.00015 2.03340 R13 2.57010 -0.00013 -0.00009 -0.00015 -0.00024 2.56987 R14 5.24471 0.00049 0.00108 -0.00061 0.00048 5.24519 R15 5.26897 -0.00007 -0.00016 -0.00006 -0.00020 5.26877 R16 5.52443 -0.00021 0.00318 -0.00017 0.00305 5.52748 R17 5.15603 -0.00255 0.00254 0.00074 0.00327 5.15930 R18 5.36257 -0.00063 0.00362 0.00304 0.00666 5.36924 R19 6.21695 0.00035 0.00404 0.00021 0.00419 6.22114 R20 2.02560 -0.00008 -0.00014 0.00004 -0.00009 2.02551 R21 2.02995 -0.00048 -0.00017 0.00027 0.00010 2.03006 R22 4.17630 0.00185 0.00002 0.00000 0.00002 4.17632 R23 4.90384 0.00124 -0.00122 -0.00137 -0.00261 4.90124 R24 4.66733 0.00109 -0.00159 0.00051 -0.00109 4.66624 R25 5.24659 0.00071 0.00204 0.00025 0.00229 5.24888 R26 4.67772 0.00122 -0.00135 0.00017 -0.00119 4.67654 R27 4.88876 0.00137 0.00241 0.00076 0.00316 4.89192 R28 2.03025 -0.00045 -0.00003 -0.00009 -0.00011 2.03014 R29 2.02557 -0.00028 0.00004 -0.00006 -0.00002 2.02556 R30 2.57035 -0.00032 -0.00053 0.00047 -0.00006 2.57028 R31 2.03313 0.00049 0.00039 -0.00019 0.00023 2.03337 R32 2.66435 0.00118 0.00070 -0.00036 0.00035 2.66471 R33 2.03078 0.00093 -0.00011 0.00018 0.00008 2.03086 R34 2.03224 0.00151 0.00012 -0.00005 0.00007 2.03231 A1 1.98825 -0.00028 0.00067 0.00011 0.00079 1.98904 A2 2.07046 -0.00045 0.00038 -0.00004 0.00034 2.07080 A3 2.30338 0.00082 -0.00146 -0.00110 -0.00256 2.30082 A4 2.38575 0.00075 -0.00097 -0.00081 -0.00178 2.38398 A5 1.52156 0.00010 -0.00151 -0.00134 -0.00285 1.51871 A6 1.54634 0.00016 -0.00068 -0.00082 -0.00149 1.54484 A7 2.06279 -0.00043 -0.00007 0.00040 0.00034 2.06313 A8 1.16650 0.00045 -0.00080 0.00014 -0.00065 1.16585 A9 2.15384 0.00123 -0.00170 -0.00037 -0.00208 2.15176 A10 1.47310 0.00036 -0.00208 -0.00059 -0.00267 1.47043 A11 1.63152 0.00045 0.00004 0.00021 0.00025 1.63177 A12 2.19245 0.00132 0.00109 0.00058 0.00167 2.19412 A13 0.84220 0.00071 -0.00017 0.00002 -0.00015 0.84206 A14 0.83622 0.00079 -0.00024 0.00009 -0.00016 0.83607 A15 0.70219 0.00038 -0.00024 0.00006 -0.00019 0.70200 A16 1.10141 0.00079 -0.00026 0.00000 -0.00027 1.10114 A17 0.84014 0.00058 -0.00036 -0.00003 -0.00039 0.83975 A18 0.73789 0.00088 0.00013 -0.00007 0.00006 0.73795 A19 2.05335 0.00004 -0.00018 0.00014 -0.00010 2.05325 A20 2.12210 -0.00012 0.00017 0.00007 0.00022 2.12232 A21 1.66900 -0.00083 -0.00068 -0.00012 -0.00081 1.66819 A22 1.86750 -0.00091 -0.00076 -0.00018 -0.00094 1.86656 A23 2.07037 -0.00001 0.00028 -0.00003 0.00019 2.07056 A24 1.51797 0.00008 0.00177 0.00049 0.00226 1.52023 A25 2.12523 0.00013 0.00147 0.00080 0.00227 2.12750 A26 1.89224 0.00016 0.00167 0.00080 0.00246 1.89469 A27 1.50648 -0.00009 0.00195 0.00095 0.00289 1.50938 A28 1.72553 0.00066 -0.00046 0.00009 -0.00038 1.72515 A29 1.90789 0.00071 -0.00052 0.00008 -0.00045 1.90744 A30 0.90969 0.00026 -0.00020 -0.00001 -0.00021 0.90948 A31 1.00575 0.00016 -0.00014 -0.00010 -0.00025 1.00550 A32 0.75813 -0.00003 -0.00036 0.00017 -0.00020 0.75793 A33 1.02394 0.00032 -0.00001 0.00006 0.00005 1.02399 A34 0.94088 0.00015 0.00018 0.00003 0.00021 0.94109 A35 0.76030 0.00031 -0.00046 -0.00016 -0.00062 0.75969 A36 2.10455 0.00024 -0.00074 0.00044 -0.00032 2.10423 A37 2.10683 0.00007 -0.00054 -0.00017 -0.00073 2.10611 A38 2.15432 -0.00072 0.00070 -0.00010 0.00061 2.15493 A39 2.01170 -0.00002 0.00084 -0.00032 0.00052 2.01222 A40 1.36244 -0.00011 -0.00059 -0.00013 -0.00073 1.36171 A41 2.03521 -0.00041 -0.00052 -0.00002 -0.00053 2.03468 A42 1.39426 -0.00019 -0.00068 0.00008 -0.00059 1.39366 A43 1.48779 0.00006 0.00139 0.00028 0.00168 1.48947 A44 1.45835 0.00006 0.00111 0.00030 0.00141 1.45976 A45 2.21326 -0.00015 0.00099 0.00044 0.00143 2.21469 A46 0.73034 -0.00032 0.00028 0.00005 0.00033 0.73066 A47 0.80876 -0.00029 -0.00023 0.00013 -0.00011 0.80865 A48 0.82308 -0.00021 -0.00025 0.00011 -0.00014 0.82294 A49 0.82256 -0.00011 -0.00027 0.00014 -0.00013 0.82244 A50 0.81016 -0.00024 -0.00045 -0.00001 -0.00047 0.80969 A51 2.22222 -0.00015 -0.00091 -0.00072 -0.00163 2.22059 A52 0.68097 -0.00007 -0.00064 -0.00009 -0.00073 0.68024 A53 1.08339 -0.00018 -0.00064 -0.00002 -0.00067 1.08272 A54 0.82112 -0.00018 -0.00073 -0.00015 -0.00087 0.82024 A55 2.31602 -0.00019 -0.00108 -0.00082 -0.00190 2.31412 A56 1.07469 -0.00018 -0.00022 0.00034 0.00012 1.07481 A57 1.60908 -0.00017 0.00080 0.00023 0.00102 1.61010 A58 0.73111 -0.00032 0.00002 -0.00010 -0.00008 0.73103 A59 1.46733 -0.00004 -0.00056 -0.00085 -0.00141 1.46592 A60 2.02839 -0.00039 -0.00075 0.00025 -0.00050 2.02790 A61 1.54622 -0.00029 0.00085 0.00002 0.00088 1.54710 A62 1.49495 0.00000 -0.00036 -0.00068 -0.00104 1.49391 A63 1.35584 -0.00012 -0.00078 0.00022 -0.00056 1.35528 A64 2.15703 -0.00058 0.00081 -0.00005 0.00076 2.15779 A65 2.01118 0.00001 0.00022 -0.00008 0.00015 2.01133 A66 2.10568 0.00004 -0.00004 -0.00006 -0.00010 2.10558 A67 2.10478 0.00022 -0.00004 0.00033 0.00028 2.10506 A68 0.90856 0.00032 -0.00026 -0.00001 -0.00028 0.90828 A69 1.72460 0.00061 -0.00085 -0.00023 -0.00109 1.72351 A70 0.75873 0.00038 -0.00020 0.00009 -0.00011 0.75861 A71 1.00287 0.00026 -0.00006 0.00015 0.00009 1.00297 A72 1.90448 0.00072 -0.00078 0.00007 -0.00072 1.90376 A73 1.51868 0.00000 0.00041 -0.00038 0.00003 1.51870 A74 2.13856 0.00031 -0.00043 -0.00043 -0.00086 2.13771 A75 1.91707 0.00018 -0.00054 -0.00034 -0.00090 1.91618 A76 1.66569 -0.00098 -0.00041 0.00033 -0.00010 1.66560 A77 2.07109 0.00009 -0.00100 0.00035 -0.00072 2.07037 A78 2.12253 -0.00030 0.00039 -0.00007 0.00029 2.12282 A79 2.05432 0.00011 0.00025 -0.00032 -0.00014 2.05417 A80 0.73712 0.00098 0.00055 0.00020 0.00075 0.73787 A81 0.83702 0.00095 0.00005 -0.00002 0.00003 0.83705 A82 2.19667 0.00166 0.00102 -0.00003 0.00099 2.19766 A83 1.46609 0.00057 -0.00053 0.00027 -0.00026 1.46583 A84 1.54646 0.00027 0.00042 -0.00038 0.00004 1.54650 A85 0.84216 0.00089 -0.00004 0.00000 -0.00004 0.84212 A86 2.14559 0.00157 0.00027 0.00081 0.00108 2.14667 A87 1.52337 0.00017 -0.00072 -0.00096 -0.00168 1.52169 A88 2.30502 0.00108 -0.00030 -0.00079 -0.00109 2.30393 A89 2.06357 -0.00047 -0.00029 0.00027 -0.00002 2.06355 A90 2.07096 -0.00069 -0.00069 0.00003 -0.00067 2.07030 A91 1.98814 -0.00039 0.00054 -0.00027 0.00028 1.98842 D1 0.33383 0.00125 -0.00283 -0.00197 -0.00482 0.32901 D2 -3.10212 0.00089 -0.00235 -0.00126 -0.00361 -3.10573 D3 2.34296 0.00077 -0.00131 -0.00139 -0.00270 2.34026 D4 2.00261 0.00086 -0.00128 -0.00143 -0.00270 1.99991 D5 2.86015 -0.00080 -0.00088 -0.00114 -0.00204 2.85812 D6 -0.57580 -0.00117 -0.00040 -0.00043 -0.00083 -0.57662 D7 -1.41391 -0.00129 0.00064 -0.00056 0.00008 -1.41382 D8 -1.75425 -0.00120 0.00067 -0.00060 0.00008 -1.75417 D9 -2.27968 0.00004 -0.00177 -0.00092 -0.00271 -2.28239 D10 0.56756 -0.00033 -0.00128 -0.00022 -0.00150 0.56606 D11 -0.27055 -0.00045 -0.00025 -0.00035 -0.00059 -0.27114 D12 -0.61090 -0.00036 -0.00022 -0.00039 -0.00059 -0.61149 D13 -1.60180 0.00031 -0.00312 -0.00120 -0.00434 -1.60614 D14 1.24544 -0.00005 -0.00263 -0.00049 -0.00313 1.24231 D15 0.40733 -0.00018 -0.00160 -0.00062 -0.00222 0.40511 D16 0.06698 -0.00008 -0.00157 -0.00066 -0.00222 0.06476 D17 -2.54535 0.00007 0.00013 0.00038 0.00050 -2.54485 D18 -2.13009 0.00052 -0.00032 0.00074 0.00042 -2.12967 D19 -2.07520 0.00010 -0.00105 -0.00075 -0.00180 -2.07700 D20 -1.65993 0.00055 -0.00150 -0.00039 -0.00188 -1.66181 D21 -3.08708 -0.00041 -0.00144 -0.00059 -0.00204 -3.08912 D22 -2.67181 0.00003 -0.00189 -0.00024 -0.00212 -2.67394 D23 0.89360 -0.00104 0.00113 0.00072 0.00184 0.89545 D24 0.46435 0.00013 0.00090 0.00012 0.00103 0.46538 D25 -3.05997 0.00103 -0.00033 -0.00013 -0.00045 -3.06042 D26 -1.20887 0.00060 0.00180 0.00006 0.00185 -1.20703 D27 -2.97437 -0.00022 0.00132 0.00086 0.00220 -2.97217 D28 -0.21551 0.00067 0.00010 0.00062 0.00072 -0.21479 D29 1.63559 0.00024 0.00222 0.00080 0.00302 1.63861 D30 1.27193 -0.00087 -0.00047 -0.00016 -0.00063 1.27130 D31 -2.25240 0.00002 -0.00169 -0.00041 -0.00211 -2.25451 D32 -0.40130 -0.00041 0.00043 -0.00023 0.00019 -0.40111 D33 1.62408 -0.00053 -0.00080 -0.00032 -0.00112 1.62296 D34 -1.90024 0.00036 -0.00203 -0.00057 -0.00260 -1.90284 D35 -0.04914 -0.00007 0.00010 -0.00039 -0.00030 -0.04944 D36 1.67523 0.00049 0.00041 0.00036 0.00077 1.67599 D37 2.70062 0.00020 0.00083 0.00013 0.00095 2.70157 D38 2.15952 0.00048 0.00058 0.00020 0.00078 2.16030 D39 2.07775 -0.00011 -0.00042 -0.00003 -0.00045 2.07730 D40 3.10314 -0.00040 -0.00001 -0.00025 -0.00026 3.10288 D41 2.56204 -0.00013 -0.00026 -0.00018 -0.00043 2.56161 D42 2.53742 0.00018 -0.00073 -0.00017 -0.00089 2.53652 D43 -2.72038 -0.00010 -0.00032 -0.00039 -0.00071 -2.72108 D44 3.02171 0.00017 -0.00056 -0.00032 -0.00088 3.02083 D45 2.41469 -0.00002 -0.00073 -0.00020 -0.00092 2.41377 D46 3.11816 0.00011 0.00093 0.00000 0.00094 3.11910 D47 -3.13713 -0.00016 -0.00031 -0.00041 -0.00072 -3.13784 D48 -2.43366 -0.00003 0.00135 -0.00020 0.00114 -2.43252 D49 1.70843 -0.00016 -0.00138 -0.00046 -0.00184 1.70659 D50 2.41190 -0.00003 0.00028 -0.00025 0.00002 2.41192 D51 1.44484 -0.00040 -0.00190 -0.00088 -0.00280 1.44204 D52 2.45526 0.00009 -0.00112 -0.00058 -0.00172 2.45353 D53 1.98425 0.00014 0.00073 0.00031 0.00101 1.98525 D54 -2.66958 -0.00001 -0.00124 -0.00054 -0.00176 -2.67135 D55 -1.65917 0.00049 -0.00046 -0.00024 -0.00068 -1.65986 D56 -2.13018 0.00053 0.00139 0.00065 0.00205 -2.12814 D57 -3.08673 -0.00045 -0.00094 -0.00081 -0.00175 -3.08848 D58 -2.07632 0.00005 -0.00017 -0.00051 -0.00067 -2.07699 D59 -2.54733 0.00009 0.00168 0.00037 0.00206 -2.54527 D60 2.74445 -0.00025 -0.00088 -0.00079 -0.00167 2.74279 D61 -2.52832 0.00025 -0.00010 -0.00050 -0.00059 -2.52891 D62 -2.99933 0.00029 0.00175 0.00039 0.00214 -2.99719 D63 -0.89675 0.00095 -0.00063 -0.00017 -0.00081 -0.89756 D64 -2.01072 0.00014 0.00009 0.00014 0.00023 -2.01049 D65 -1.72968 -0.00035 0.00029 -0.00057 -0.00029 -1.72997 D66 -1.27050 -0.00005 0.00022 -0.00059 -0.00038 -1.27087 D67 -0.00011 -0.00004 0.00114 -0.00074 0.00041 0.00030 D68 -2.13047 0.00025 0.00134 -0.00042 0.00092 -2.12955 D69 2.56251 -0.00016 -0.00042 -0.00029 -0.00071 2.56180 D70 3.02170 0.00013 -0.00049 -0.00031 -0.00079 3.02090 D71 -1.99110 0.00014 0.00042 -0.00045 -0.00001 -1.99111 D72 2.16173 0.00043 0.00063 -0.00013 0.00050 2.16223 D73 3.10319 -0.00039 0.00046 -0.00030 0.00015 3.10334 D74 -2.72081 -0.00010 0.00039 -0.00032 0.00006 -2.72074 D75 -1.45042 -0.00009 0.00130 -0.00046 0.00085 -1.44957 D76 2.70241 0.00020 0.00151 -0.00014 0.00136 2.70377 D77 2.07852 -0.00018 -0.00022 -0.00024 -0.00047 2.07805 D78 2.53771 0.00012 -0.00029 -0.00026 -0.00055 2.53715 D79 -2.47509 0.00013 0.00062 -0.00041 0.00023 -2.47486 D80 1.67774 0.00042 0.00083 -0.00009 0.00074 1.67848 D81 0.25646 -0.00045 -0.00036 -0.00042 -0.00079 0.25567 D82 0.60823 -0.00011 -0.00053 -0.00053 -0.00107 0.60716 D83 2.30604 0.00036 -0.00097 -0.00080 -0.00177 2.30427 D84 -0.54689 0.00074 0.00110 -0.00058 0.00052 -0.54638 D85 -0.82531 -0.00026 0.00027 -0.00038 -0.00012 -0.82543 D86 -0.47354 0.00008 0.00010 -0.00050 -0.00040 -0.47395 D87 1.22426 0.00055 -0.00034 -0.00077 -0.00110 1.22316 D88 -1.62867 0.00093 0.00173 -0.00055 0.00119 -1.62748 D89 -0.39838 -0.00048 0.00050 -0.00048 0.00002 -0.39835 D90 -0.04660 -0.00014 0.00033 -0.00060 -0.00026 -0.04686 D91 1.65120 0.00034 -0.00011 -0.00087 -0.00096 1.65024 D92 -1.20173 0.00071 0.00197 -0.00064 0.00133 -1.20040 D93 -2.26105 -0.00003 0.00041 0.00059 0.00099 -2.26006 D94 -1.90928 0.00031 0.00024 0.00048 0.00071 -1.90857 D95 -0.21148 0.00078 -0.00020 0.00021 0.00001 -0.21147 D96 -3.06440 0.00116 0.00187 0.00043 0.00230 -3.06211 D97 1.26777 -0.00086 -0.00007 0.00004 -0.00005 1.26772 D98 1.61954 -0.00052 -0.00024 -0.00008 -0.00033 1.61921 D99 -2.96584 -0.00004 -0.00068 -0.00035 -0.00102 -2.96686 D100 0.46442 0.00033 0.00140 -0.00013 0.00126 0.46568 D101 0.40503 -0.00003 -0.00154 -0.00059 -0.00212 0.40291 D102 -1.40993 -0.00165 -0.00127 -0.00119 -0.00246 -1.41239 D103 2.34496 0.00113 -0.00071 -0.00115 -0.00186 2.34311 D104 1.23971 -0.00005 -0.00293 -0.00038 -0.00330 1.23641 D105 -0.57525 -0.00167 -0.00266 -0.00099 -0.00364 -0.57889 D106 -3.10354 0.00111 -0.00210 -0.00095 -0.00304 -3.10658 D107 -1.61587 0.00033 -0.00068 -0.00027 -0.00095 -1.61682 D108 2.85236 -0.00130 -0.00041 -0.00087 -0.00128 2.85107 D109 0.32407 0.00148 0.00015 -0.00083 -0.00068 0.32338 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007060 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-2.439216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029937 -0.269039 0.691717 2 1 0 -0.864708 -0.247498 1.288121 3 1 0 -0.092875 0.140217 -0.294339 4 6 0 1.274148 -0.100301 1.333126 5 1 0 1.314551 -0.265554 2.395621 6 6 0 2.439495 -0.076050 0.632591 7 1 0 2.452896 0.237449 -0.392304 8 1 0 3.383874 -0.021251 1.141688 9 6 0 2.537149 -2.199728 0.028756 10 1 0 3.439045 -2.154899 -0.553226 11 1 0 2.666445 -2.499216 1.049792 12 6 0 1.325365 -2.313774 -0.578318 13 1 0 1.265080 -2.160528 -1.641653 14 6 0 0.123256 -2.279381 0.157982 15 1 0 0.123040 -2.691528 1.150495 16 1 0 -0.806448 -2.406727 -0.367406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075431 0.000000 3 H 1.074654 1.802839 0.000000 4 C 1.409943 2.144388 2.138982 0.000000 5 H 2.133901 2.444597 3.062904 1.076028 0.000000 6 C 2.417997 3.372961 2.705341 1.359915 2.099925 7 H 2.702288 3.750400 2.549510 2.116750 3.053091 8 H 3.393047 4.257122 3.765107 2.119869 2.431899 9 C 3.233140 4.119446 3.535076 2.775635 3.292085 10 H 4.090033 5.054802 4.220075 3.530790 4.096193 11 H 3.471755 4.194768 4.048103 2.788111 2.937365 12 C 2.733508 3.542529 2.848529 2.925014 3.611044 13 H 3.247757 4.096249 2.992110 3.618553 4.460152 14 C 2.082080 2.526229 2.470983 2.730184 3.237546 15 H 2.467306 2.639672 3.186368 2.841278 2.975800 16 H 2.528042 2.721476 2.646025 3.541228 4.088713 6 7 8 9 10 6 C 0.000000 7 H 1.071854 0.000000 8 H 1.074261 1.812947 0.000000 9 C 2.210014 2.474716 2.588692 0.000000 10 H 2.593622 2.592626 2.725478 1.074303 0.000000 11 H 2.469270 3.100738 2.581368 1.071879 1.812493 12 C 2.777588 2.795472 3.528675 1.360135 2.119790 13 H 3.300983 2.953316 4.100340 2.099991 2.431220 14 C 3.231854 3.473394 4.086375 2.418661 3.393488 15 H 3.531984 4.048130 4.214676 2.707044 3.766499 16 H 4.119247 4.197096 5.052392 3.373342 4.257012 11 12 13 14 15 11 H 0.000000 12 C 2.117458 0.000000 13 H 3.053262 1.076011 0.000000 14 C 2.703971 1.410102 2.134613 0.000000 15 H 2.552652 2.139411 3.063055 1.074685 0.000000 16 H 3.752065 2.144237 2.444493 1.075454 1.802521 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 1.013414 -1.211382 0.257369 2 1 0 1.352665 -2.124818 -0.197707 3 1 0 0.894616 -1.272853 1.323665 4 6 0 1.431204 0.015828 -0.297020 5 1 0 1.802955 0.006687 -1.306749 6 6 0 1.072124 1.205900 0.254487 7 1 0 0.846263 1.276088 1.299920 8 1 0 1.336115 2.132206 -0.221225 9 6 0 -1.078727 1.200098 -0.253418 10 1 0 -1.353271 2.124158 0.220781 11 1 0 -0.847309 1.273231 -1.297459 12 6 0 -1.433152 0.007192 0.295513 13 1 0 -1.815125 -0.004181 1.301379 14 6 0 -1.004238 -1.217414 -0.256536 15 1 0 -0.880688 -1.279082 -1.322313 16 1 0 -1.339974 -2.132769 0.197344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650134 3.7683746 2.3692572 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 228.8347847940 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) = -231.619472906 A.U. after 9 cycles Convg = 0.7203D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001432545 -0.026233023 -0.007053426 2 1 -0.000028512 -0.000130120 -0.000020083 3 1 -0.000082383 0.000104484 0.000015905 4 6 -0.000171595 -0.000012808 0.000193082 5 1 0.000021616 0.000253094 -0.000020563 6 6 -0.000346822 0.008505935 0.002311154 7 1 0.000076700 0.000052251 -0.000033295 8 1 0.000013802 0.000052169 -0.000035153 9 6 0.000292194 -0.008624604 -0.002258869 10 1 0.000016900 0.000107193 0.000027260 11 1 -0.000002924 -0.000164667 -0.000063818 12 6 -0.000081223 -0.000031447 -0.000085244 13 1 -0.000022130 0.000021413 0.000080100 14 6 -0.001050282 0.026143789 0.007006770 15 1 -0.000017046 -0.000201669 -0.000082753 16 1 -0.000050838 0.000158013 0.000018932 ------------------------------------------------------------------- Cartesian Forces: Max 0.026233023 RMS 0.005829840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005679730 RMS 0.000853838 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 8 9 10 11 12 13 DE= -5.51D-06 DEPred=-2.44D-06 R= 2.26D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 2.7491D+00 6.8184D-02 Trust test= 2.26D+00 RLast= 2.27D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00621 0.01032 0.01525 0.01835 0.02603 Eigenvalues --- 0.02616 0.03022 0.03729 0.03977 0.04248 Eigenvalues --- 0.04621 0.04677 0.04965 0.05176 0.05700 Eigenvalues --- 0.05811 0.06075 0.06585 0.06659 0.07202 Eigenvalues --- 0.07455 0.07966 0.08251 0.09621 0.10134 Eigenvalues --- 0.10779 0.24684 0.24974 0.25648 0.25949 Eigenvalues --- 0.26695 0.27381 0.28128 0.29134 0.29529 Eigenvalues --- 0.30381 0.31593 0.33539 0.33943 0.43225 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.00346935D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48797 -1.96422 0.53942 -0.06531 0.00214 Iteration 1 RMS(Cart)= 0.00102647 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03227 0.00146 -0.00008 0.00003 -0.00004 2.03222 R2 2.03080 0.00114 0.00005 0.00001 0.00005 2.03085 R3 2.66441 0.00136 -0.00004 -0.00006 -0.00010 2.66431 R4 5.16558 -0.00207 -0.00040 0.00007 -0.00033 5.16526 R5 6.13737 -0.00124 0.00018 -0.00049 -0.00031 6.13706 R6 3.93456 -0.00568 0.00001 0.00000 0.00000 3.93456 R7 4.66253 -0.00285 0.00404 0.00009 0.00413 4.66666 R8 4.77731 -0.00335 -0.00133 -0.00086 -0.00219 4.77511 R9 4.77388 -0.00349 -0.00331 -0.00036 -0.00367 4.77021 R10 5.38294 -0.00048 0.00114 0.00021 0.00136 5.38430 R11 4.66948 -0.00310 -0.00011 -0.00020 -0.00031 4.66917 R12 2.03340 -0.00029 -0.00004 -0.00010 -0.00014 2.03326 R13 2.56987 -0.00001 -0.00024 0.00050 0.00026 2.57013 R14 5.24519 0.00053 -0.00027 0.00022 -0.00005 5.24514 R15 5.26877 -0.00004 0.00090 0.00052 0.00142 5.27019 R16 5.52748 -0.00026 0.00181 -0.00003 0.00178 5.52925 R17 5.15930 -0.00262 0.00302 0.00008 0.00310 5.16240 R18 5.36924 -0.00068 0.00876 0.00069 0.00945 5.37869 R19 6.22114 0.00032 0.00362 0.00011 0.00373 6.22487 R20 2.02551 -0.00007 0.00006 -0.00004 0.00002 2.02553 R21 2.03006 -0.00048 0.00017 -0.00009 0.00008 2.03014 R22 4.17632 0.00184 0.00002 0.00000 0.00001 4.17633 R23 4.90124 0.00127 -0.00199 -0.00063 -0.00262 4.89861 R24 4.66624 0.00111 0.00085 0.00077 0.00162 4.66787 R25 5.24888 0.00068 0.00155 -0.00033 0.00121 5.25010 R26 4.67654 0.00123 0.00016 -0.00016 -0.00001 4.67653 R27 4.89192 0.00133 0.00250 0.00006 0.00255 4.89447 R28 2.03014 -0.00042 -0.00008 0.00008 0.00000 2.03014 R29 2.02556 -0.00029 -0.00012 0.00010 -0.00001 2.02555 R30 2.57028 -0.00029 0.00003 -0.00006 -0.00003 2.57026 R31 2.03337 0.00045 -0.00016 0.00003 -0.00014 2.03323 R32 2.66471 0.00113 -0.00003 -0.00008 -0.00011 2.66460 R33 2.03086 0.00093 0.00016 -0.00006 0.00010 2.03096 R34 2.03231 0.00151 0.00005 0.00004 0.00009 2.03241 A1 1.98904 -0.00028 0.00029 -0.00023 0.00007 1.98911 A2 2.07080 -0.00046 -0.00033 0.00027 -0.00007 2.07073 A3 2.30082 0.00085 -0.00197 -0.00026 -0.00223 2.29859 A4 2.38398 0.00077 -0.00122 -0.00019 -0.00142 2.38256 A5 1.51871 0.00014 -0.00233 -0.00031 -0.00263 1.51608 A6 1.54484 0.00021 -0.00106 -0.00029 -0.00135 1.54349 A7 2.06313 -0.00043 0.00032 0.00012 0.00044 2.06357 A8 1.16585 0.00047 0.00082 -0.00001 0.00081 1.16666 A9 2.15176 0.00125 -0.00075 -0.00018 -0.00093 2.15083 A10 1.47043 0.00039 -0.00117 -0.00030 -0.00147 1.46896 A11 1.63177 0.00044 0.00044 -0.00008 0.00036 1.63213 A12 2.19412 0.00130 0.00170 0.00020 0.00190 2.19603 A13 0.84206 0.00071 -0.00025 0.00002 -0.00023 0.84183 A14 0.83607 0.00078 0.00002 0.00010 0.00011 0.83618 A15 0.70200 0.00036 -0.00007 0.00004 -0.00002 0.70198 A16 1.10114 0.00078 -0.00047 0.00007 -0.00040 1.10074 A17 0.83975 0.00056 -0.00026 0.00010 -0.00016 0.83959 A18 0.73795 0.00087 -0.00016 0.00002 -0.00015 0.73781 A19 2.05325 0.00005 -0.00014 0.00031 0.00018 2.05343 A20 2.12232 -0.00012 0.00007 0.00006 0.00013 2.12246 A21 1.66819 -0.00081 -0.00086 0.00002 -0.00084 1.66735 A22 1.86656 -0.00089 -0.00109 -0.00019 -0.00127 1.86528 A23 2.07056 -0.00002 0.00049 -0.00035 0.00013 2.07069 A24 1.52023 0.00007 0.00246 -0.00002 0.00244 1.52267 A25 2.12750 0.00012 0.00259 0.00028 0.00287 2.13037 A26 1.89469 0.00016 0.00242 0.00047 0.00289 1.89759 A27 1.50938 -0.00010 0.00298 0.00051 0.00350 1.51287 A28 1.72515 0.00065 -0.00022 -0.00016 -0.00038 1.72477 A29 1.90744 0.00071 -0.00057 -0.00011 -0.00068 1.90677 A30 0.90948 0.00026 -0.00025 -0.00007 -0.00032 0.90916 A31 1.00550 0.00017 -0.00062 -0.00005 -0.00067 1.00483 A32 0.75793 -0.00003 -0.00011 -0.00007 -0.00018 0.75775 A33 1.02399 0.00032 -0.00015 -0.00018 -0.00033 1.02366 A34 0.94109 0.00016 -0.00030 -0.00016 -0.00045 0.94064 A35 0.75969 0.00031 -0.00075 -0.00001 -0.00076 0.75893 A36 2.10423 0.00024 0.00021 0.00025 0.00046 2.10469 A37 2.10611 0.00010 -0.00086 0.00021 -0.00065 2.10546 A38 2.15493 -0.00073 0.00017 0.00006 0.00023 2.15516 A39 2.01222 -0.00004 0.00016 -0.00045 -0.00029 2.01193 A40 1.36171 -0.00011 -0.00021 -0.00011 -0.00032 1.36140 A41 2.03468 -0.00040 -0.00009 -0.00013 -0.00021 2.03447 A42 1.39366 -0.00019 0.00007 -0.00009 -0.00002 1.39365 A43 1.48947 0.00003 0.00143 -0.00018 0.00125 1.49072 A44 1.45976 0.00006 0.00106 0.00031 0.00137 1.46113 A45 2.21469 -0.00015 0.00117 0.00011 0.00128 2.21597 A46 0.73066 -0.00032 0.00006 0.00006 0.00012 0.73079 A47 0.80865 -0.00027 -0.00013 0.00012 0.00000 0.80865 A48 0.82294 -0.00021 -0.00012 -0.00005 -0.00017 0.82277 A49 0.82244 -0.00009 0.00004 0.00014 0.00018 0.82261 A50 0.80969 -0.00021 -0.00037 0.00010 -0.00026 0.80943 A51 2.22059 -0.00012 -0.00116 -0.00030 -0.00146 2.21913 A52 0.68024 -0.00005 -0.00058 -0.00003 -0.00061 0.67963 A53 1.08272 -0.00017 -0.00055 0.00003 -0.00052 1.08220 A54 0.82024 -0.00015 -0.00076 0.00001 -0.00074 0.81950 A55 2.31412 -0.00016 -0.00142 -0.00052 -0.00194 2.31218 A56 1.07481 -0.00017 0.00106 0.00016 0.00123 1.07603 A57 1.61010 -0.00021 0.00084 0.00010 0.00094 1.61103 A58 0.73103 -0.00032 -0.00016 -0.00013 -0.00029 0.73075 A59 1.46592 -0.00003 -0.00121 -0.00035 -0.00156 1.46435 A60 2.02790 -0.00038 0.00045 0.00042 0.00087 2.02877 A61 1.54710 -0.00030 0.00063 -0.00014 0.00049 1.54759 A62 1.49391 0.00000 -0.00067 -0.00053 -0.00121 1.49271 A63 1.35528 -0.00009 0.00031 0.00061 0.00092 1.35620 A64 2.15779 -0.00060 0.00047 -0.00017 0.00030 2.15809 A65 2.01133 0.00001 -0.00013 0.00007 -0.00005 2.01128 A66 2.10558 0.00005 -0.00042 0.00019 -0.00023 2.10535 A67 2.10506 0.00021 0.00050 -0.00021 0.00030 2.10535 A68 0.90828 0.00034 -0.00015 0.00012 -0.00002 0.90826 A69 1.72351 0.00064 -0.00087 0.00009 -0.00079 1.72272 A70 0.75861 0.00038 -0.00015 0.00001 -0.00014 0.75847 A71 1.00297 0.00027 0.00005 0.00016 0.00021 1.00318 A72 1.90376 0.00074 -0.00053 0.00025 -0.00028 1.90348 A73 1.51870 0.00001 0.00042 -0.00036 0.00006 1.51876 A74 2.13771 0.00032 -0.00031 -0.00047 -0.00079 2.13692 A75 1.91618 0.00019 -0.00043 -0.00046 -0.00089 1.91529 A76 1.66560 -0.00096 0.00034 0.00015 0.00049 1.66608 A77 2.07037 0.00009 -0.00020 0.00012 -0.00007 2.07030 A78 2.12282 -0.00029 -0.00001 -0.00004 -0.00005 2.12277 A79 2.05417 0.00011 0.00004 -0.00014 -0.00011 2.05407 A80 0.73787 0.00097 0.00037 0.00000 0.00036 0.73823 A81 0.83705 0.00095 -0.00020 0.00008 -0.00011 0.83694 A82 2.19766 0.00166 0.00026 0.00013 0.00039 2.19805 A83 1.46583 0.00056 0.00115 -0.00007 0.00108 1.46690 A84 1.54650 0.00027 -0.00013 -0.00054 -0.00066 1.54584 A85 0.84212 0.00088 -0.00025 0.00003 -0.00023 0.84189 A86 2.14667 0.00155 0.00220 0.00007 0.00227 2.14894 A87 1.52169 0.00018 -0.00179 -0.00063 -0.00242 1.51927 A88 2.30393 0.00108 -0.00142 -0.00057 -0.00199 2.30194 A89 2.06355 -0.00045 -0.00017 0.00024 0.00007 2.06362 A90 2.07030 -0.00069 -0.00048 0.00019 -0.00029 2.07000 A91 1.98842 -0.00042 -0.00007 -0.00020 -0.00027 1.98815 D1 0.32901 0.00130 -0.00462 -0.00051 -0.00513 0.32388 D2 -3.10573 0.00093 -0.00292 -0.00048 -0.00340 -3.10913 D3 2.34026 0.00080 -0.00235 -0.00042 -0.00277 2.33749 D4 1.99991 0.00090 -0.00236 -0.00053 -0.00289 1.99702 D5 2.85812 -0.00081 -0.00402 -0.00032 -0.00435 2.85377 D6 -0.57662 -0.00118 -0.00232 -0.00030 -0.00262 -0.57924 D7 -1.41382 -0.00130 -0.00175 -0.00023 -0.00198 -1.41581 D8 -1.75417 -0.00121 -0.00176 -0.00034 -0.00211 -1.75628 D9 -2.28239 0.00006 -0.00289 -0.00040 -0.00329 -2.28568 D10 0.56606 -0.00031 -0.00119 -0.00037 -0.00156 0.56450 D11 -0.27114 -0.00044 -0.00063 -0.00031 -0.00093 -0.27207 D12 -0.61149 -0.00034 -0.00064 -0.00042 -0.00105 -0.61254 D13 -1.60614 0.00032 -0.00417 -0.00050 -0.00467 -1.61080 D14 1.24231 -0.00004 -0.00246 -0.00048 -0.00294 1.23937 D15 0.40511 -0.00017 -0.00190 -0.00041 -0.00231 0.40280 D16 0.06476 -0.00007 -0.00191 -0.00052 -0.00243 0.06233 D17 -2.54485 0.00007 0.00099 -0.00019 0.00079 -2.54406 D18 -2.12967 0.00053 0.00136 0.00015 0.00150 -2.12817 D19 -2.07700 0.00009 -0.00183 -0.00035 -0.00218 -2.07917 D20 -1.66181 0.00055 -0.00146 -0.00001 -0.00147 -1.66328 D21 -3.08912 -0.00041 -0.00171 -0.00032 -0.00203 -3.09115 D22 -2.67394 0.00004 -0.00134 0.00002 -0.00132 -2.67526 D23 0.89545 -0.00106 0.00144 0.00028 0.00172 0.89717 D24 0.46538 0.00011 0.00145 0.00001 0.00146 0.46684 D25 -3.06042 0.00103 0.00000 -0.00004 -0.00005 -3.06047 D26 -1.20703 0.00057 0.00147 -0.00007 0.00140 -1.20563 D27 -2.97217 -0.00024 0.00307 0.00014 0.00321 -2.96896 D28 -0.21479 0.00067 0.00162 0.00009 0.00171 -0.21308 D29 1.63861 0.00022 0.00309 0.00007 0.00316 1.64177 D30 1.27130 -0.00088 0.00003 -0.00017 -0.00013 1.27117 D31 -2.25451 0.00004 -0.00141 -0.00022 -0.00163 -2.25614 D32 -0.40111 -0.00041 0.00005 -0.00024 -0.00019 -0.40130 D33 1.62296 -0.00054 -0.00042 -0.00027 -0.00068 1.62228 D34 -1.90284 0.00038 -0.00187 -0.00032 -0.00219 -1.90503 D35 -0.04944 -0.00007 -0.00040 -0.00034 -0.00074 -0.05019 D36 1.67599 0.00049 0.00094 0.00023 0.00117 1.67717 D37 2.70157 0.00017 0.00087 -0.00009 0.00079 2.70236 D38 2.16030 0.00046 0.00063 0.00045 0.00108 2.16138 D39 2.07730 -0.00010 -0.00011 -0.00003 -0.00014 2.07716 D40 3.10288 -0.00042 -0.00018 -0.00035 -0.00052 3.10235 D41 2.56161 -0.00013 -0.00042 0.00019 -0.00023 2.56137 D42 2.53652 0.00019 -0.00051 -0.00008 -0.00059 2.53593 D43 -2.72108 -0.00012 -0.00058 -0.00040 -0.00098 -2.72206 D44 3.02083 0.00017 -0.00082 0.00013 -0.00069 3.02014 D45 2.41377 0.00000 -0.00107 0.00029 -0.00079 2.41299 D46 3.11910 0.00010 0.00045 0.00048 0.00094 3.12003 D47 -3.13784 -0.00015 -0.00090 -0.00056 -0.00146 -3.13931 D48 -2.43252 -0.00004 0.00062 -0.00037 0.00026 -2.43226 D49 1.70659 -0.00016 -0.00119 -0.00037 -0.00156 1.70503 D50 2.41192 -0.00005 0.00034 -0.00017 0.00016 2.41208 D51 1.44204 -0.00038 -0.00303 0.00008 -0.00296 1.43908 D52 2.45353 0.00010 -0.00228 0.00002 -0.00227 2.45127 D53 1.98525 0.00013 0.00047 0.00029 0.00076 1.98601 D54 -2.67135 0.00000 -0.00159 -0.00021 -0.00179 -2.67314 D55 -1.65986 0.00048 -0.00084 -0.00026 -0.00110 -1.66096 D56 -2.12814 0.00051 0.00192 0.00001 0.00193 -2.12621 D57 -3.08848 -0.00044 -0.00176 -0.00032 -0.00207 -3.09055 D58 -2.07699 0.00004 -0.00101 -0.00038 -0.00138 -2.07837 D59 -2.54527 0.00007 0.00175 -0.00010 0.00165 -2.54362 D60 2.74279 -0.00024 -0.00172 -0.00039 -0.00211 2.74068 D61 -2.52891 0.00024 -0.00097 -0.00045 -0.00142 -2.53032 D62 -2.99719 0.00027 0.00179 -0.00017 0.00161 -2.99557 D63 -0.89756 0.00093 -0.00004 -0.00036 -0.00040 -0.89796 D64 -2.01049 0.00014 0.00032 -0.00034 -0.00002 -2.01051 D65 -1.72997 -0.00036 -0.00061 -0.00043 -0.00104 -1.73101 D66 -1.27087 -0.00008 -0.00072 -0.00050 -0.00122 -1.27209 D67 0.00030 -0.00006 0.00019 -0.00052 -0.00033 -0.00003 D68 -2.12955 0.00022 0.00013 -0.00028 -0.00015 -2.12970 D69 2.56180 -0.00015 -0.00103 0.00019 -0.00084 2.56096 D70 3.02090 0.00013 -0.00114 0.00011 -0.00102 3.01988 D71 -1.99111 0.00015 -0.00023 0.00010 -0.00013 -1.99124 D72 2.16223 0.00043 -0.00029 0.00034 0.00005 2.16228 D73 3.10334 -0.00040 -0.00027 -0.00035 -0.00062 3.10272 D74 -2.72074 -0.00012 -0.00037 -0.00042 -0.00080 -2.72154 D75 -1.44957 -0.00010 0.00054 -0.00044 0.00009 -1.44948 D76 2.70377 0.00018 0.00047 -0.00020 0.00027 2.70404 D77 2.07805 -0.00018 -0.00049 -0.00041 -0.00089 2.07716 D78 2.53715 0.00011 -0.00060 -0.00048 -0.00107 2.53608 D79 -2.47486 0.00013 0.00031 -0.00050 -0.00018 -2.47504 D80 1.67848 0.00041 0.00025 -0.00025 0.00000 1.67847 D81 0.25567 -0.00045 -0.00103 -0.00034 -0.00136 0.25431 D82 0.60716 -0.00011 -0.00134 -0.00042 -0.00176 0.60540 D83 2.30427 0.00038 -0.00122 -0.00065 -0.00188 2.30239 D84 -0.54638 0.00072 -0.00057 -0.00037 -0.00095 -0.54732 D85 -0.82543 -0.00027 -0.00047 -0.00035 -0.00082 -0.82625 D86 -0.47395 0.00007 -0.00078 -0.00044 -0.00121 -0.47516 D87 1.22316 0.00056 -0.00066 -0.00067 -0.00134 1.22183 D88 -1.62748 0.00090 -0.00001 -0.00039 -0.00040 -1.62788 D89 -0.39835 -0.00049 -0.00044 -0.00058 -0.00102 -0.39937 D90 -0.04686 -0.00015 -0.00075 -0.00067 -0.00141 -0.04828 D91 1.65024 0.00034 -0.00063 -0.00090 -0.00154 1.64871 D92 -1.20040 0.00068 0.00002 -0.00062 -0.00060 -1.20100 D93 -2.26006 -0.00005 0.00052 0.00016 0.00069 -2.25937 D94 -1.90857 0.00029 0.00021 0.00008 0.00029 -1.90828 D95 -0.21147 0.00078 0.00033 -0.00015 0.00017 -0.21129 D96 -3.06211 0.00112 0.00098 0.00013 0.00110 -3.06101 D97 1.26772 -0.00087 0.00066 -0.00001 0.00065 1.26838 D98 1.61921 -0.00053 0.00035 -0.00009 0.00026 1.61947 D99 -2.96686 -0.00004 0.00046 -0.00033 0.00014 -2.96673 D100 0.46568 0.00030 0.00111 -0.00005 0.00107 0.46675 D101 0.40291 -0.00002 -0.00179 -0.00012 -0.00191 0.40100 D102 -1.41239 -0.00165 -0.00348 -0.00032 -0.00380 -1.41619 D103 2.34311 0.00114 -0.00223 -0.00063 -0.00286 2.34025 D104 1.23641 -0.00002 -0.00219 0.00015 -0.00204 1.23437 D105 -0.57889 -0.00165 -0.00388 -0.00005 -0.00393 -0.58282 D106 -3.10658 0.00114 -0.00263 -0.00037 -0.00300 -3.10957 D107 -1.61682 0.00032 -0.00151 0.00038 -0.00112 -1.61794 D108 2.85107 -0.00131 -0.00320 0.00019 -0.00302 2.84806 D109 0.32338 0.00148 -0.00195 -0.00013 -0.00208 0.32130 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008285 0.001800 NO RMS Displacement 0.001027 0.001200 YES Predicted change in Energy=-1.705690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030509 -0.269607 0.692265 2 1 0 -0.863686 -0.250494 1.289382 3 1 0 -0.093984 0.139904 -0.293505 4 6 0 1.274819 -0.099387 1.332975 5 1 0 1.315438 -0.261170 2.395923 6 6 0 2.440149 -0.075937 0.632119 7 1 0 2.453962 0.237026 -0.392946 8 1 0 3.384308 -0.019910 1.141584 9 6 0 2.536613 -2.199983 0.029375 10 1 0 3.438581 -2.154316 -0.552428 11 1 0 2.665964 -2.499920 1.050266 12 6 0 1.325146 -2.314317 -0.578247 13 1 0 1.265307 -2.160597 -1.641466 14 6 0 0.122761 -2.279721 0.157484 15 1 0 0.121115 -2.694838 1.148817 16 1 0 -0.806750 -2.404542 -0.368953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075407 0.000000 3 H 1.074682 1.802882 0.000000 4 C 1.409891 2.144280 2.139234 0.000000 5 H 2.133908 2.443998 3.062736 1.075956 0.000000 6 C 2.418159 3.373099 2.706511 1.360053 2.100069 7 H 2.703236 3.751626 2.551735 2.117158 3.053232 8 H 3.392964 4.256815 3.766104 2.119645 2.431418 9 C 3.232079 4.117058 3.535444 2.775608 3.294057 10 H 4.088562 5.052356 4.220130 3.529779 4.096890 11 H 3.471035 4.192318 4.048667 2.788864 2.940529 12 C 2.733336 3.540959 2.849247 2.925956 3.614027 13 H 3.247594 4.095239 2.992821 3.618836 4.462156 14 C 2.082080 2.524289 2.470821 2.731825 3.241548 15 H 2.469492 2.639017 3.187840 2.846280 2.984027 16 H 2.526882 2.719051 2.643470 3.541641 4.091731 6 7 8 9 10 6 C 0.000000 7 H 1.071865 0.000000 8 H 1.074304 1.812827 0.000000 9 C 2.210018 2.474712 2.590042 0.000000 10 H 2.592234 2.591027 2.725492 1.074302 0.000000 11 H 2.470128 3.101399 2.583564 1.071873 1.812458 12 C 2.778231 2.796053 3.530194 1.360121 2.119640 13 H 3.300795 2.953014 4.100984 2.099875 2.430876 14 C 3.232991 3.474404 4.088139 2.418563 3.393281 15 H 3.536034 4.051547 4.219445 2.707889 3.767224 16 H 4.119090 4.196510 5.053034 3.373216 4.256655 11 12 13 14 15 11 H 0.000000 12 C 2.117616 0.000000 13 H 3.053260 1.075939 0.000000 14 C 2.704335 1.410044 2.134437 0.000000 15 H 2.554205 2.139448 3.062722 1.074740 0.000000 16 H 3.752735 2.144044 2.443813 1.075503 1.802451 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 1.006514 -1.216493 0.256741 2 1 0 1.338874 -2.131578 -0.200048 3 1 0 0.887867 -1.278816 1.323033 4 6 0 1.432013 0.008504 -0.296544 5 1 0 1.806877 -0.002465 -1.305027 6 6 0 1.078726 1.200587 0.254701 7 1 0 0.852773 1.272574 1.300004 8 1 0 1.349071 2.125174 -0.220885 9 6 0 -1.071920 1.205384 -0.254101 10 1 0 -1.340482 2.131136 0.220224 11 1 0 -0.840642 1.277110 -1.298264 12 6 0 -1.433441 0.014868 0.295358 13 1 0 -1.814937 0.006234 1.301355 14 6 0 -1.011459 -1.212423 -0.255924 15 1 0 -0.891459 -1.276479 -1.322021 16 1 0 -1.350543 -2.125460 0.200248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650289 3.7671882 2.3685762 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 228.8186286998 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) = -231.619476626 A.U. after 9 cycles Convg = 0.7965D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284108 -0.026311834 -0.006997095 2 1 -0.000039072 0.000055661 0.000000893 3 1 -0.000055082 0.000036176 0.000017499 4 6 -0.000153429 -0.000000902 0.000070849 5 1 0.000046438 0.000086657 -0.000007274 6 6 -0.000405536 0.008549263 0.002406503 7 1 0.000025779 -0.000022836 -0.000043806 8 1 0.000020450 0.000020481 -0.000067705 9 6 0.000445360 -0.008608954 -0.002299441 10 1 0.000031444 0.000032451 0.000030830 11 1 -0.000028970 -0.000125559 -0.000038594 12 6 -0.000062469 0.000085674 -0.000033388 13 1 -0.000014646 0.000065106 0.000027644 14 6 -0.001071581 0.026047203 0.006932841 15 1 0.000000511 0.000001904 -0.000030366 16 1 -0.000023304 0.000089508 0.000030610 ------------------------------------------------------------------- Cartesian Forces: Max 0.026311834 RMS 0.005826200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005676497 RMS 0.000852935 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 9 10 11 12 13 14 DE= -3.72D-06 DEPred=-1.71D-06 R= 2.18D+00 SS= 1.41D+00 RLast= 2.51D-02 DXNew= 2.7491D+00 7.5218D-02 Trust test= 2.18D+00 RLast= 2.51D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00555 0.00939 0.01449 0.01838 0.02232 Eigenvalues --- 0.02743 0.02980 0.03562 0.03908 0.04322 Eigenvalues --- 0.04626 0.04684 0.04946 0.05186 0.05525 Eigenvalues --- 0.05825 0.06082 0.06397 0.06642 0.07225 Eigenvalues --- 0.07450 0.07877 0.08450 0.09630 0.10159 Eigenvalues --- 0.10778 0.24612 0.24716 0.25644 0.25892 Eigenvalues --- 0.26569 0.27386 0.27904 0.29047 0.29500 Eigenvalues --- 0.30373 0.31481 0.33279 0.33746 0.43309 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.55097754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78418 -1.53116 0.91229 -0.17270 0.00739 Iteration 1 RMS(Cart)= 0.00043580 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03222 0.00145 0.00003 0.00004 0.00007 2.03229 R2 2.03085 0.00113 0.00001 0.00002 0.00003 2.03089 R3 2.66431 0.00139 -0.00011 -0.00003 -0.00014 2.66417 R4 5.16526 -0.00205 -0.00035 0.00005 -0.00030 5.16495 R5 6.13706 -0.00121 -0.00052 -0.00019 -0.00071 6.13636 R6 3.93456 -0.00568 -0.00001 0.00000 -0.00001 3.93455 R7 4.66666 -0.00290 0.00136 -0.00020 0.00116 4.66783 R8 4.77511 -0.00334 -0.00104 -0.00047 -0.00151 4.77361 R9 4.77021 -0.00343 -0.00082 0.00017 -0.00065 4.76957 R10 5.38430 -0.00049 0.00056 0.00011 0.00067 5.38497 R11 4.66917 -0.00312 0.00029 -0.00015 0.00014 4.66932 R12 2.03326 -0.00025 -0.00012 0.00008 -0.00004 2.03322 R13 2.57013 -0.00005 0.00033 -0.00016 0.00017 2.57030 R14 5.24514 0.00054 -0.00004 0.00025 0.00020 5.24534 R15 5.27019 -0.00004 0.00071 0.00062 0.00133 5.27152 R16 5.52925 -0.00029 0.00006 0.00013 0.00019 5.52944 R17 5.16240 -0.00263 0.00063 0.00023 0.00086 5.16326 R18 5.37869 -0.00074 0.00272 0.00019 0.00292 5.38161 R19 6.22487 0.00032 0.00085 0.00029 0.00114 6.22601 R20 2.02553 -0.00007 0.00001 0.00004 0.00005 2.02558 R21 2.03014 -0.00048 -0.00002 0.00005 0.00004 2.03018 R22 4.17633 0.00184 0.00000 0.00000 -0.00001 4.17632 R23 4.89861 0.00130 -0.00076 -0.00019 -0.00096 4.89765 R24 4.66787 0.00110 0.00107 0.00070 0.00176 4.66963 R25 5.25010 0.00065 -0.00012 -0.00041 -0.00053 5.24956 R26 4.67653 0.00120 0.00004 -0.00013 -0.00009 4.67643 R27 4.89447 0.00129 0.00051 -0.00001 0.00050 4.89497 R28 2.03014 -0.00043 0.00005 -0.00004 0.00001 2.03015 R29 2.02555 -0.00028 0.00003 -0.00005 -0.00001 2.02553 R30 2.57026 -0.00025 -0.00001 0.00017 0.00016 2.57042 R31 2.03323 0.00049 -0.00009 0.00004 -0.00005 2.03318 R32 2.66460 0.00115 -0.00016 -0.00002 -0.00018 2.66442 R33 2.03096 0.00094 0.00001 -0.00001 -0.00001 2.03096 R34 2.03241 0.00149 0.00004 -0.00003 0.00001 2.03241 A1 1.98911 -0.00028 -0.00020 -0.00015 -0.00035 1.98875 A2 2.07073 -0.00046 0.00001 0.00006 0.00007 2.07080 A3 2.29859 0.00089 -0.00050 0.00008 -0.00042 2.29817 A4 2.38256 0.00081 -0.00031 0.00015 -0.00015 2.38241 A5 1.51608 0.00017 -0.00063 0.00007 -0.00056 1.51552 A6 1.54349 0.00024 -0.00035 0.00006 -0.00030 1.54319 A7 2.06357 -0.00044 0.00017 0.00001 0.00018 2.06375 A8 1.16666 0.00046 0.00042 -0.00002 0.00041 1.16706 A9 2.15083 0.00126 -0.00008 -0.00008 -0.00016 2.15067 A10 1.46896 0.00039 -0.00024 -0.00018 -0.00041 1.46855 A11 1.63213 0.00042 0.00006 -0.00005 0.00001 1.63214 A12 2.19603 0.00127 0.00051 0.00019 0.00070 2.19672 A13 0.84183 0.00072 -0.00004 -0.00001 -0.00005 0.84178 A14 0.83618 0.00078 0.00011 0.00005 0.00016 0.83634 A15 0.70198 0.00037 0.00002 0.00005 0.00007 0.70205 A16 1.10074 0.00080 -0.00009 0.00006 -0.00003 1.10071 A17 0.83959 0.00057 0.00003 0.00010 0.00012 0.83971 A18 0.73781 0.00087 -0.00006 0.00007 0.00001 0.73781 A19 2.05343 0.00004 0.00024 0.00012 0.00035 2.05378 A20 2.12246 -0.00010 0.00004 -0.00005 0.00000 2.12245 A21 1.66735 -0.00079 -0.00016 -0.00001 -0.00016 1.66719 A22 1.86528 -0.00088 -0.00038 -0.00021 -0.00059 1.86470 A23 2.07069 -0.00003 -0.00012 -0.00009 -0.00020 2.07048 A24 1.52267 0.00005 0.00062 0.00004 0.00066 1.52333 A25 2.13037 0.00010 0.00094 0.00023 0.00116 2.13154 A26 1.89759 0.00014 0.00097 0.00032 0.00129 1.89888 A27 1.51287 -0.00012 0.00114 0.00033 0.00148 1.51435 A28 1.72477 0.00066 -0.00013 -0.00022 -0.00035 1.72441 A29 1.90677 0.00072 -0.00021 -0.00021 -0.00042 1.90635 A30 0.90916 0.00028 -0.00011 -0.00004 -0.00015 0.90902 A31 1.00483 0.00019 -0.00022 -0.00010 -0.00032 1.00450 A32 0.75775 -0.00002 -0.00005 -0.00006 -0.00010 0.75765 A33 1.02366 0.00032 -0.00019 -0.00016 -0.00035 1.02331 A34 0.94064 0.00017 -0.00025 -0.00021 -0.00046 0.94018 A35 0.75893 0.00033 -0.00018 -0.00004 -0.00021 0.75871 A36 2.10469 0.00023 0.00036 -0.00001 0.00035 2.10505 A37 2.10546 0.00012 -0.00004 0.00000 -0.00004 2.10542 A38 2.15516 -0.00072 -0.00001 0.00019 0.00019 2.15535 A39 2.01193 -0.00004 -0.00040 -0.00002 -0.00042 2.01152 A40 1.36140 -0.00011 -0.00009 0.00003 -0.00006 1.36134 A41 2.03447 -0.00041 -0.00009 -0.00014 -0.00023 2.03424 A42 1.39365 -0.00020 0.00001 -0.00026 -0.00025 1.39340 A43 1.49072 0.00001 0.00015 -0.00015 0.00000 1.49072 A44 1.46113 0.00005 0.00044 0.00019 0.00062 1.46176 A45 2.21597 -0.00016 0.00033 0.00009 0.00042 2.21639 A46 0.73079 -0.00032 0.00001 -0.00004 -0.00003 0.73076 A47 0.80865 -0.00026 0.00007 0.00010 0.00017 0.80882 A48 0.82277 -0.00020 -0.00005 0.00000 -0.00005 0.82272 A49 0.82261 -0.00010 0.00016 -0.00005 0.00011 0.82273 A50 0.80943 -0.00021 0.00002 -0.00005 -0.00002 0.80941 A51 2.21913 -0.00010 -0.00037 -0.00017 -0.00054 2.21859 A52 0.67963 -0.00005 -0.00014 -0.00010 -0.00024 0.67940 A53 1.08220 -0.00017 -0.00008 -0.00006 -0.00014 1.08206 A54 0.81950 -0.00015 -0.00015 -0.00009 -0.00023 0.81926 A55 2.31218 -0.00014 -0.00062 -0.00031 -0.00093 2.31125 A56 1.07603 -0.00019 0.00051 0.00020 0.00071 1.07674 A57 1.61103 -0.00022 0.00021 0.00007 0.00028 1.61131 A58 0.73075 -0.00031 -0.00015 0.00002 -0.00012 0.73062 A59 1.46435 -0.00001 -0.00048 0.00001 -0.00047 1.46388 A60 2.02877 -0.00037 0.00057 0.00045 0.00102 2.02979 A61 1.54759 -0.00033 -0.00005 -0.00038 -0.00043 1.54716 A62 1.49271 0.00001 -0.00047 -0.00022 -0.00069 1.49201 A63 1.35620 -0.00009 0.00067 0.00052 0.00120 1.35739 A64 2.15809 -0.00061 -0.00012 -0.00024 -0.00035 2.15774 A65 2.01128 0.00002 -0.00002 0.00003 0.00002 2.01130 A66 2.10535 0.00007 -0.00001 0.00009 0.00008 2.10543 A67 2.10535 0.00018 0.00000 -0.00013 -0.00013 2.10523 A68 0.90826 0.00034 0.00010 -0.00001 0.00008 0.90835 A69 1.72272 0.00066 -0.00006 0.00003 -0.00004 1.72269 A70 0.75847 0.00038 -0.00002 -0.00002 -0.00004 0.75844 A71 1.00318 0.00027 0.00014 0.00002 0.00016 1.00334 A72 1.90348 0.00075 0.00015 0.00015 0.00030 1.90378 A73 1.51876 0.00001 -0.00007 -0.00016 -0.00023 1.51853 A74 2.13692 0.00031 -0.00027 -0.00033 -0.00059 2.13633 A75 1.91529 0.00019 -0.00030 -0.00033 -0.00063 1.91466 A76 1.66608 -0.00096 0.00029 0.00002 0.00030 1.66639 A77 2.07030 0.00009 0.00018 0.00003 0.00021 2.07051 A78 2.12277 -0.00028 -0.00008 -0.00009 -0.00017 2.12259 A79 2.05407 0.00010 -0.00008 0.00003 -0.00005 2.05402 A80 0.73823 0.00096 0.00001 -0.00003 -0.00002 0.73821 A81 0.83694 0.00095 -0.00002 -0.00002 -0.00004 0.83689 A82 2.19805 0.00165 0.00000 0.00002 0.00002 2.19807 A83 1.46690 0.00054 0.00041 -0.00010 0.00031 1.46722 A84 1.54584 0.00028 -0.00046 -0.00024 -0.00071 1.54513 A85 0.84189 0.00088 -0.00006 -0.00002 -0.00008 0.84181 A86 2.14894 0.00152 0.00070 -0.00009 0.00060 2.14955 A87 1.51927 0.00019 -0.00089 -0.00033 -0.00121 1.51806 A88 2.30194 0.00109 -0.00079 -0.00032 -0.00111 2.30082 A89 2.06362 -0.00044 0.00015 -0.00003 0.00012 2.06374 A90 2.07000 -0.00068 0.00008 0.00014 0.00022 2.07022 A91 1.98815 -0.00042 -0.00025 0.00009 -0.00016 1.98799 D1 0.32388 0.00134 -0.00145 -0.00009 -0.00154 0.32234 D2 -3.10913 0.00097 -0.00084 -0.00016 -0.00100 -3.11013 D3 2.33749 0.00084 -0.00075 -0.00005 -0.00080 2.33668 D4 1.99702 0.00093 -0.00084 -0.00011 -0.00096 1.99606 D5 2.85377 -0.00078 -0.00155 -0.00028 -0.00184 2.85193 D6 -0.57924 -0.00115 -0.00095 -0.00035 -0.00130 -0.58054 D7 -1.41581 -0.00128 -0.00086 -0.00024 -0.00110 -1.41691 D8 -1.75628 -0.00119 -0.00095 -0.00031 -0.00125 -1.75753 D9 -2.28568 0.00007 -0.00106 -0.00033 -0.00139 -2.28707 D10 0.56450 -0.00031 -0.00046 -0.00040 -0.00086 0.56364 D11 -0.27207 -0.00044 -0.00037 -0.00029 -0.00066 -0.27273 D12 -0.61254 -0.00035 -0.00046 -0.00036 -0.00081 -0.61335 D13 -1.61080 0.00033 -0.00137 -0.00039 -0.00176 -1.61256 D14 1.23937 -0.00004 -0.00076 -0.00046 -0.00122 1.23815 D15 0.40280 -0.00017 -0.00067 -0.00035 -0.00102 0.40178 D16 0.06233 -0.00008 -0.00076 -0.00042 -0.00118 0.06115 D17 -2.54406 0.00008 0.00015 -0.00006 0.00009 -2.54397 D18 -2.12817 0.00053 0.00059 0.00024 0.00083 -2.12734 D19 -2.07917 0.00010 -0.00068 -0.00010 -0.00077 -2.07995 D20 -1.66328 0.00055 -0.00024 0.00020 -0.00003 -1.66332 D21 -3.09115 -0.00040 -0.00055 -0.00018 -0.00073 -3.09187 D22 -2.67526 0.00005 -0.00011 0.00012 0.00001 -2.67525 D23 0.89717 -0.00106 0.00047 0.00018 0.00065 0.89782 D24 0.46684 0.00009 0.00029 0.00006 0.00036 0.46720 D25 -3.06047 0.00102 -0.00001 -0.00003 -0.00005 -3.06052 D26 -1.20563 0.00056 0.00016 -0.00010 0.00006 -1.20556 D27 -2.96896 -0.00028 0.00096 0.00003 0.00099 -2.96796 D28 -0.21308 0.00065 0.00066 -0.00007 0.00059 -0.21249 D29 1.64177 0.00019 0.00083 -0.00013 0.00070 1.64246 D30 1.27117 -0.00089 -0.00008 -0.00017 -0.00025 1.27091 D31 -2.25614 0.00005 -0.00039 -0.00027 -0.00066 -2.25680 D32 -0.40130 -0.00042 -0.00022 -0.00033 -0.00055 -0.40185 D33 1.62228 -0.00054 -0.00025 -0.00021 -0.00046 1.62181 D34 -1.90503 0.00039 -0.00056 -0.00031 -0.00087 -1.90590 D35 -0.05019 -0.00007 -0.00038 -0.00038 -0.00076 -0.05095 D36 1.67717 0.00048 0.00040 -0.00007 0.00034 1.67750 D37 2.70236 0.00018 0.00008 0.00002 0.00010 2.70246 D38 2.16138 0.00047 0.00045 0.00039 0.00084 2.16222 D39 2.07716 -0.00011 0.00000 -0.00034 -0.00034 2.07683 D40 3.10235 -0.00041 -0.00032 -0.00025 -0.00057 3.10179 D41 2.56137 -0.00013 0.00005 0.00012 0.00017 2.56154 D42 2.53593 0.00018 -0.00012 -0.00032 -0.00044 2.53549 D43 -2.72206 -0.00012 -0.00044 -0.00023 -0.00067 -2.72273 D44 3.02014 0.00017 -0.00007 0.00014 0.00007 3.02021 D45 2.41299 -0.00001 -0.00002 0.00009 0.00007 2.41305 D46 3.12003 0.00010 0.00038 0.00038 0.00076 3.12080 D47 -3.13931 -0.00015 -0.00067 -0.00044 -0.00111 -3.14041 D48 -2.43226 -0.00004 -0.00026 -0.00014 -0.00041 -2.43267 D49 1.70503 -0.00017 -0.00044 -0.00017 -0.00061 1.70442 D50 2.41208 -0.00006 -0.00004 0.00013 0.00009 2.41217 D51 1.43908 -0.00036 -0.00067 -0.00005 -0.00071 1.43837 D52 2.45127 0.00011 -0.00061 -0.00007 -0.00069 2.45058 D53 1.98601 0.00014 0.00019 0.00007 0.00027 1.98628 D54 -2.67314 0.00000 -0.00046 -0.00012 -0.00059 -2.67373 D55 -1.66096 0.00047 -0.00041 -0.00015 -0.00056 -1.66152 D56 -2.12621 0.00050 0.00040 0.00000 0.00039 -2.12582 D57 -3.09055 -0.00044 -0.00063 -0.00028 -0.00091 -3.09146 D58 -2.07837 0.00003 -0.00057 -0.00031 -0.00088 -2.07926 D59 -2.54362 0.00007 0.00023 -0.00016 0.00007 -2.54355 D60 2.74068 -0.00023 -0.00068 -0.00030 -0.00098 2.73970 D61 -2.53032 0.00024 -0.00063 -0.00033 -0.00096 -2.53128 D62 -2.99557 0.00027 0.00018 -0.00018 0.00000 -2.99558 D63 -0.89796 0.00091 -0.00018 -0.00011 -0.00029 -0.89825 D64 -2.01051 0.00012 -0.00018 -0.00044 -0.00062 -2.01113 D65 -1.73101 -0.00035 -0.00057 -0.00008 -0.00064 -1.73166 D66 -1.27209 -0.00007 -0.00065 -0.00009 -0.00074 -1.27284 D67 -0.00003 -0.00006 -0.00043 -0.00004 -0.00047 -0.00050 D68 -2.12970 0.00023 -0.00038 0.00003 -0.00035 -2.13004 D69 2.56096 -0.00013 -0.00012 0.00012 0.00001 2.56097 D70 3.01988 0.00014 -0.00020 0.00011 -0.00009 3.01979 D71 -1.99124 0.00016 0.00002 0.00016 0.00018 -1.99106 D72 2.16228 0.00045 0.00007 0.00023 0.00031 2.16258 D73 3.10272 -0.00040 -0.00042 -0.00036 -0.00078 3.10195 D74 -2.72154 -0.00012 -0.00051 -0.00037 -0.00088 -2.72242 D75 -1.44948 -0.00011 -0.00029 -0.00032 -0.00061 -1.45008 D76 2.70404 0.00018 -0.00023 -0.00025 -0.00048 2.70356 D77 2.07716 -0.00017 -0.00043 -0.00025 -0.00068 2.07648 D78 2.53608 0.00011 -0.00051 -0.00026 -0.00078 2.53530 D79 -2.47504 0.00013 -0.00029 -0.00021 -0.00051 -2.47555 D80 1.67847 0.00041 -0.00024 -0.00014 -0.00038 1.67809 D81 0.25431 -0.00044 -0.00055 -0.00029 -0.00084 0.25347 D82 0.60540 -0.00010 -0.00069 -0.00035 -0.00104 0.60436 D83 2.30239 0.00039 -0.00061 -0.00045 -0.00106 2.30133 D84 -0.54732 0.00072 -0.00067 -0.00032 -0.00099 -0.54831 D85 -0.82625 -0.00027 -0.00046 -0.00020 -0.00066 -0.82692 D86 -0.47516 0.00007 -0.00060 -0.00027 -0.00087 -0.47602 D87 1.22183 0.00056 -0.00052 -0.00036 -0.00088 1.22094 D88 -1.62788 0.00090 -0.00057 -0.00023 -0.00081 -1.62869 D89 -0.39937 -0.00048 -0.00065 -0.00042 -0.00108 -0.40045 D90 -0.04828 -0.00014 -0.00079 -0.00049 -0.00128 -0.04956 D91 1.64871 0.00035 -0.00071 -0.00058 -0.00130 1.64741 D92 -1.20100 0.00068 -0.00077 -0.00045 -0.00122 -1.20222 D93 -2.25937 -0.00005 0.00013 0.00002 0.00015 -2.25923 D94 -1.90828 0.00029 0.00000 -0.00005 -0.00005 -1.90833 D95 -0.21129 0.00078 0.00007 -0.00014 -0.00007 -0.21137 D96 -3.06101 0.00111 0.00002 -0.00001 0.00000 -3.06100 D97 1.26838 -0.00088 0.00020 0.00004 0.00024 1.26862 D98 1.61947 -0.00054 0.00006 -0.00003 0.00004 1.61951 D99 -2.96673 -0.00005 0.00014 -0.00012 0.00002 -2.96671 D100 0.46675 0.00029 0.00008 0.00001 0.00009 0.46684 D101 0.40100 -0.00002 -0.00042 -0.00015 -0.00056 0.40044 D102 -1.41619 -0.00161 -0.00114 0.00001 -0.00113 -1.41732 D103 2.34025 0.00116 -0.00103 -0.00036 -0.00139 2.33885 D104 1.23437 -0.00001 -0.00012 0.00010 -0.00002 1.23435 D105 -0.58282 -0.00160 -0.00084 0.00025 -0.00059 -0.58341 D106 -3.10957 0.00117 -0.00073 -0.00012 -0.00085 -3.11043 D107 -1.61794 0.00033 -0.00021 0.00023 0.00001 -1.61793 D108 2.84806 -0.00127 -0.00094 0.00038 -0.00056 2.84750 D109 0.32130 0.00150 -0.00083 0.00001 -0.00082 0.32048 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003057 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-6.135483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030559 -0.269924 0.692539 2 1 0 -0.863539 -0.251473 1.289886 3 1 0 -0.094750 0.139884 -0.293023 4 6 0 1.274896 -0.099091 1.332875 5 1 0 1.315993 -0.259552 2.395982 6 6 0 2.440171 -0.075956 0.631743 7 1 0 2.454178 0.236563 -0.393481 8 1 0 3.384412 -0.019399 1.141042 9 6 0 2.536580 -2.200234 0.029821 10 1 0 3.438793 -2.154305 -0.551588 11 1 0 2.665465 -2.500820 1.050572 12 6 0 1.325233 -2.314193 -0.578300 13 1 0 1.265521 -2.159893 -1.641413 14 6 0 0.122815 -2.279886 0.157209 15 1 0 0.120712 -2.695979 1.148128 16 1 0 -0.806788 -2.403549 -0.369346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075442 0.000000 3 H 1.074699 1.802720 0.000000 4 C 1.409819 2.144289 2.139296 0.000000 5 H 2.134048 2.444150 3.062759 1.075933 0.000000 6 C 2.418170 3.373197 2.706955 1.360142 2.100005 7 H 2.703683 3.752220 2.552739 2.117469 3.053310 8 H 3.392970 4.256888 3.766495 2.119718 2.431235 9 C 3.231939 4.116581 3.536139 2.775716 3.294662 10 H 4.088374 5.051916 4.220911 3.529526 4.096893 11 H 3.470995 4.191742 4.049364 2.789566 2.941850 12 C 2.733175 3.540573 2.849601 2.926055 3.614967 13 H 3.247221 4.094811 2.992903 3.618477 4.462555 14 C 2.082075 2.523947 2.470896 2.732279 3.243073 15 H 2.470107 2.639025 3.188331 2.847823 2.986973 16 H 2.526085 2.718033 2.642323 3.541397 4.092671 6 7 8 9 10 6 C 0.000000 7 H 1.071890 0.000000 8 H 1.074326 1.812626 0.000000 9 C 2.210014 2.474662 2.590304 0.000000 10 H 2.591727 2.590504 2.725028 1.074307 0.000000 11 H 2.471060 3.102128 2.585058 1.071865 1.812464 12 C 2.777948 2.795538 3.530218 1.360206 2.119768 13 H 3.299974 2.951819 4.100423 2.100057 2.431226 14 C 3.233052 3.474338 4.088489 2.418436 3.393210 15 H 3.537097 4.052335 4.220884 2.707912 3.767241 16 H 4.118568 4.195792 5.052880 3.373244 4.256794 11 12 13 14 15 11 H 0.000000 12 C 2.117611 0.000000 13 H 3.053335 1.075910 0.000000 14 C 2.704066 1.409949 2.134295 0.000000 15 H 2.554088 2.139435 3.062599 1.074737 0.000000 16 H 3.752621 2.144098 2.443765 1.075507 1.802360 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 1.005800 -1.217014 0.256281 2 1 0 1.337179 -2.132223 -0.201054 3 1 0 0.887596 -1.280072 1.322597 4 6 0 1.432236 0.007833 -0.296431 5 1 0 1.808225 -0.002799 -1.304475 6 6 0 1.079204 1.200042 0.254924 7 1 0 0.852908 1.272333 1.300158 8 1 0 1.350366 2.124601 -0.220298 9 6 0 -1.071284 1.205844 -0.254518 10 1 0 -1.338913 2.131982 0.219588 11 1 0 -0.840682 1.276945 -1.298866 12 6 0 -1.433291 0.015681 0.295594 13 1 0 -1.814150 0.007407 1.301805 14 6 0 -1.012350 -1.211874 -0.255656 15 1 0 -0.893516 -1.276494 -1.321846 16 1 0 -1.350909 -2.124755 0.201224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649935 3.7670533 2.3685284 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 228.8158137513 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) = -231.619477774 A.U. after 9 cycles Convg = 0.7620D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001183334 -0.026266963 -0.006960827 2 1 -0.000008921 0.000084138 0.000014152 3 1 -0.000019271 -0.000008438 0.000006043 4 6 -0.000055721 0.000024231 0.000026840 5 1 0.000020220 0.000027568 -0.000004680 6 6 -0.000385628 0.008531766 0.002417333 7 1 -0.000022933 -0.000042420 -0.000031248 8 1 0.000004487 0.000015388 -0.000049160 9 6 0.000403373 -0.008566801 -0.002373481 10 1 0.000022916 0.000011771 0.000026221 11 1 -0.000026559 -0.000091460 -0.000015511 12 6 0.000001510 0.000055606 0.000005202 13 1 0.000010442 0.000080681 0.000010704 14 6 -0.001141247 0.026047841 0.006925799 15 1 0.000016472 0.000052535 -0.000003423 16 1 -0.000002473 0.000044557 0.000006036 ------------------------------------------------------------------- Cartesian Forces: Max 0.026266963 RMS 0.005819472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005670457 RMS 0.000852016 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 9 10 11 12 13 14 15 DE= -1.15D-06 DEPred=-6.14D-07 R= 1.87D+00 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.7491D+00 3.0810D-02 Trust test= 1.87D+00 RLast= 1.03D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00455 0.00842 0.01442 0.01708 0.02054 Eigenvalues --- 0.02765 0.02916 0.03313 0.03680 0.04191 Eigenvalues --- 0.04389 0.04627 0.04790 0.05092 0.05449 Eigenvalues --- 0.05825 0.06011 0.06293 0.06633 0.07157 Eigenvalues --- 0.07731 0.07827 0.08293 0.09353 0.10218 Eigenvalues --- 0.10786 0.24391 0.24681 0.25652 0.25793 Eigenvalues --- 0.26442 0.27388 0.27776 0.29038 0.29493 Eigenvalues --- 0.30366 0.31254 0.33161 0.33809 0.43137 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.49564583D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.95441 -2.54310 0.78665 -0.19317 -0.00478 Iteration 1 RMS(Cart)= 0.00060933 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03229 0.00143 0.00012 -0.00004 0.00008 2.03237 R2 2.03089 0.00112 0.00004 -0.00002 0.00002 2.03091 R3 2.66417 0.00140 -0.00017 0.00003 -0.00014 2.66403 R4 5.16495 -0.00204 -0.00015 0.00007 -0.00008 5.16487 R5 6.13636 -0.00120 -0.00090 -0.00011 -0.00101 6.13535 R6 3.93455 -0.00567 -0.00002 0.00000 -0.00002 3.93453 R7 4.66783 -0.00291 0.00009 -0.00009 0.00000 4.66783 R8 4.77361 -0.00333 -0.00181 -0.00020 -0.00200 4.77161 R9 4.76957 -0.00343 0.00006 0.00027 0.00034 4.76991 R10 5.38497 -0.00049 0.00046 0.00000 0.00046 5.38542 R11 4.66932 -0.00312 -0.00018 -0.00016 -0.00034 4.66898 R12 2.03322 -0.00024 0.00003 -0.00006 -0.00003 2.03319 R13 2.57030 -0.00008 0.00013 0.00009 0.00022 2.57052 R14 5.24534 0.00052 0.00053 0.00013 0.00066 5.24600 R15 5.27152 -0.00006 0.00169 0.00047 0.00216 5.27368 R16 5.52944 -0.00030 -0.00005 0.00008 0.00003 5.52947 R17 5.16326 -0.00262 0.00051 0.00016 0.00068 5.16393 R18 5.38161 -0.00076 0.00146 0.00015 0.00161 5.38322 R19 6.22601 0.00032 0.00090 0.00034 0.00124 6.22724 R20 2.02558 -0.00007 0.00006 -0.00003 0.00003 2.02561 R21 2.03018 -0.00048 0.00005 -0.00006 -0.00001 2.03017 R22 4.17632 0.00184 -0.00002 0.00000 -0.00002 4.17630 R23 4.89765 0.00130 -0.00086 -0.00019 -0.00105 4.89660 R24 4.66963 0.00109 0.00224 0.00065 0.00289 4.67252 R25 5.24956 0.00063 -0.00129 -0.00039 -0.00168 5.24788 R26 4.67643 0.00119 -0.00044 -0.00016 -0.00061 4.67583 R27 4.89497 0.00129 0.00012 0.00009 0.00021 4.89518 R28 2.03015 -0.00044 -0.00001 0.00002 0.00001 2.03016 R29 2.02553 -0.00026 -0.00002 0.00007 0.00005 2.02558 R30 2.57042 -0.00030 0.00032 -0.00023 0.00009 2.57050 R31 2.03318 0.00050 0.00003 -0.00006 -0.00003 2.03314 R32 2.66442 0.00117 -0.00021 -0.00003 -0.00024 2.66418 R33 2.03096 0.00095 -0.00006 0.00001 -0.00005 2.03091 R34 2.03241 0.00148 -0.00003 0.00000 -0.00003 2.03238 A1 1.98875 -0.00026 -0.00056 0.00009 -0.00048 1.98827 A2 2.07080 -0.00046 0.00025 -0.00010 0.00016 2.07096 A3 2.29817 0.00090 -0.00003 0.00016 0.00013 2.29830 A4 2.38241 0.00082 0.00017 0.00031 0.00048 2.38288 A5 1.51552 0.00017 -0.00013 0.00013 -0.00001 1.51551 A6 1.54319 0.00025 -0.00010 0.00024 0.00014 1.54333 A7 2.06375 -0.00046 0.00016 -0.00008 0.00008 2.06383 A8 1.16706 0.00045 0.00017 -0.00005 0.00012 1.16718 A9 2.15067 0.00126 -0.00020 -0.00007 -0.00028 2.15040 A10 1.46855 0.00039 -0.00051 -0.00014 -0.00065 1.46790 A11 1.63214 0.00041 -0.00014 -0.00012 -0.00025 1.63189 A12 2.19672 0.00126 0.00058 0.00010 0.00067 2.19740 A13 0.84178 0.00072 0.00001 -0.00003 -0.00002 0.84176 A14 0.83634 0.00078 0.00022 0.00000 0.00022 0.83656 A15 0.70205 0.00037 0.00011 0.00005 0.00016 0.70221 A16 1.10071 0.00080 0.00013 0.00004 0.00016 1.10088 A17 0.83971 0.00057 0.00025 0.00007 0.00032 0.84004 A18 0.73781 0.00087 0.00011 0.00007 0.00018 0.73800 A19 2.05378 0.00003 0.00057 -0.00010 0.00047 2.05425 A20 2.12245 -0.00010 -0.00004 -0.00009 -0.00013 2.12232 A21 1.66719 -0.00079 0.00001 -0.00006 -0.00005 1.66714 A22 1.86470 -0.00087 -0.00059 -0.00018 -0.00077 1.86392 A23 2.07048 -0.00002 -0.00044 0.00020 -0.00024 2.07024 A24 1.52333 0.00004 0.00032 0.00017 0.00049 1.52382 A25 2.13154 0.00009 0.00105 0.00022 0.00126 2.13280 A26 1.89888 0.00012 0.00132 0.00020 0.00152 1.90040 A27 1.51435 -0.00014 0.00142 0.00021 0.00163 1.51598 A28 1.72441 0.00066 -0.00054 -0.00020 -0.00075 1.72367 A29 1.90635 0.00073 -0.00051 -0.00019 -0.00070 1.90565 A30 0.90902 0.00028 -0.00015 -0.00009 -0.00024 0.90877 A31 1.00450 0.00019 -0.00029 -0.00014 -0.00043 1.00408 A32 0.75765 -0.00003 -0.00013 -0.00007 -0.00020 0.75745 A33 1.02331 0.00033 -0.00047 -0.00015 -0.00062 1.02269 A34 0.94018 0.00017 -0.00058 -0.00021 -0.00079 0.93940 A35 0.75871 0.00033 -0.00010 -0.00004 -0.00013 0.75858 A36 2.10505 0.00022 0.00035 -0.00020 0.00015 2.10520 A37 2.10542 0.00011 0.00015 0.00001 0.00016 2.10558 A38 2.15535 -0.00072 0.00036 0.00007 0.00042 2.15577 A39 2.01152 -0.00002 -0.00054 0.00019 -0.00035 2.01117 A40 1.36134 -0.00011 -0.00009 0.00007 -0.00002 1.36132 A41 2.03424 -0.00041 -0.00044 -0.00010 -0.00054 2.03370 A42 1.39340 -0.00021 -0.00060 -0.00033 -0.00093 1.39247 A43 1.49072 0.00002 -0.00040 -0.00005 -0.00045 1.49027 A44 1.46176 0.00004 0.00070 0.00022 0.00092 1.46268 A45 2.21639 -0.00016 0.00036 0.00008 0.00044 2.21683 A46 0.73076 -0.00032 -0.00005 -0.00001 -0.00007 0.73070 A47 0.80882 -0.00027 0.00032 0.00001 0.00032 0.80915 A48 0.82272 -0.00020 -0.00002 -0.00003 -0.00005 0.82267 A49 0.82273 -0.00011 0.00009 -0.00004 0.00005 0.82278 A50 0.80941 -0.00022 0.00001 -0.00001 0.00000 0.80941 A51 2.21859 -0.00010 -0.00052 -0.00011 -0.00063 2.21796 A52 0.67940 -0.00005 -0.00025 0.00000 -0.00025 0.67914 A53 1.08206 -0.00017 -0.00010 -0.00004 -0.00014 1.08192 A54 0.81926 -0.00016 -0.00020 0.00004 -0.00016 0.81910 A55 2.31125 -0.00014 -0.00106 -0.00016 -0.00123 2.31002 A56 1.07674 -0.00019 0.00067 0.00022 0.00089 1.07763 A57 1.61131 -0.00022 0.00020 0.00005 0.00025 1.61156 A58 0.73062 -0.00031 -0.00009 0.00003 -0.00006 0.73056 A59 1.46388 0.00000 -0.00029 0.00006 -0.00023 1.46366 A60 2.02979 -0.00038 0.00136 0.00039 0.00175 2.03154 A61 1.54716 -0.00033 -0.00094 -0.00034 -0.00128 1.54588 A62 1.49201 0.00002 -0.00086 -0.00020 -0.00106 1.49095 A63 1.35739 -0.00010 0.00167 0.00045 0.00212 1.35951 A64 2.15774 -0.00061 -0.00071 -0.00015 -0.00085 2.15689 A65 2.01130 0.00002 0.00009 -0.00001 0.00008 2.01138 A66 2.10543 0.00006 0.00028 -0.00001 0.00026 2.10570 A67 2.10523 0.00019 -0.00037 -0.00001 -0.00037 2.10485 A68 0.90835 0.00034 0.00012 0.00003 0.00015 0.90850 A69 1.72269 0.00066 0.00017 0.00003 0.00020 1.72289 A70 0.75844 0.00038 -0.00001 -0.00002 -0.00004 0.75840 A71 1.00334 0.00027 0.00021 0.00000 0.00022 1.00355 A72 1.90378 0.00075 0.00060 0.00011 0.00071 1.90449 A73 1.51853 0.00001 -0.00049 -0.00009 -0.00058 1.51795 A74 2.13633 0.00031 -0.00087 -0.00029 -0.00116 2.13517 A75 1.91466 0.00019 -0.00089 -0.00041 -0.00129 1.91337 A76 1.66639 -0.00096 0.00028 0.00006 0.00034 1.66673 A77 2.07051 0.00008 0.00031 -0.00012 0.00019 2.07070 A78 2.12259 -0.00028 -0.00025 -0.00007 -0.00032 2.12227 A79 2.05402 0.00010 -0.00008 0.00015 0.00008 2.05409 A80 0.73821 0.00096 -0.00010 0.00000 -0.00011 0.73810 A81 0.83689 0.00095 -0.00001 -0.00006 -0.00007 0.83682 A82 2.19807 0.00165 0.00002 -0.00001 0.00001 2.19807 A83 1.46722 0.00053 -0.00009 -0.00006 -0.00015 1.46707 A84 1.54513 0.00029 -0.00098 0.00000 -0.00098 1.54415 A85 0.84181 0.00088 -0.00003 -0.00003 -0.00006 0.84175 A86 2.14955 0.00151 0.00005 -0.00004 0.00001 2.14956 A87 1.51806 0.00020 -0.00129 -0.00017 -0.00145 1.51661 A88 2.30082 0.00111 -0.00123 -0.00014 -0.00137 2.29945 A89 2.06374 -0.00045 0.00019 -0.00008 0.00011 2.06385 A90 2.07022 -0.00068 0.00047 -0.00002 0.00045 2.07067 A91 1.98799 -0.00041 -0.00009 0.00017 0.00009 1.98808 D1 0.32234 0.00135 -0.00098 -0.00011 -0.00109 0.32125 D2 -3.11013 0.00097 -0.00070 -0.00005 -0.00075 -3.11088 D3 2.33668 0.00084 -0.00049 0.00000 -0.00049 2.33619 D4 1.99606 0.00093 -0.00072 -0.00005 -0.00078 1.99528 D5 2.85193 -0.00076 -0.00142 -0.00025 -0.00167 2.85026 D6 -0.58054 -0.00114 -0.00115 -0.00019 -0.00133 -0.58187 D7 -1.41691 -0.00127 -0.00094 -0.00014 -0.00107 -1.41798 D8 -1.75753 -0.00118 -0.00117 -0.00019 -0.00136 -1.75889 D9 -2.28707 0.00007 -0.00134 -0.00036 -0.00169 -2.28877 D10 0.56364 -0.00031 -0.00106 -0.00029 -0.00135 0.56229 D11 -0.27273 -0.00044 -0.00085 -0.00024 -0.00109 -0.27382 D12 -0.61335 -0.00036 -0.00109 -0.00029 -0.00138 -0.61473 D13 -1.61256 0.00033 -0.00158 -0.00046 -0.00204 -1.61461 D14 1.23815 -0.00005 -0.00130 -0.00039 -0.00170 1.23646 D15 0.40178 -0.00018 -0.00110 -0.00035 -0.00144 0.40034 D16 0.06115 -0.00009 -0.00133 -0.00040 -0.00173 0.05943 D17 -2.54397 0.00009 -0.00019 0.00009 -0.00011 -2.54407 D18 -2.12734 0.00053 0.00081 0.00038 0.00120 -2.12614 D19 -2.07995 0.00011 -0.00059 -0.00011 -0.00070 -2.08065 D20 -1.66332 0.00055 0.00041 0.00019 0.00060 -1.66272 D21 -3.09187 -0.00040 -0.00064 -0.00023 -0.00087 -3.09274 D22 -2.67525 0.00005 0.00036 0.00007 0.00043 -2.67482 D23 0.89782 -0.00107 0.00065 0.00008 0.00073 0.89855 D24 0.46720 0.00009 0.00005 -0.00010 -0.00005 0.46714 D25 -3.06052 0.00102 -0.00016 -0.00008 -0.00025 -3.06076 D26 -1.20556 0.00056 -0.00032 -0.00010 -0.00042 -1.20598 D27 -2.96796 -0.00029 0.00049 -0.00008 0.00041 -2.96755 D28 -0.21249 0.00064 0.00028 -0.00007 0.00022 -0.21227 D29 1.64246 0.00019 0.00012 -0.00008 0.00004 1.64251 D30 1.27091 -0.00089 -0.00056 -0.00027 -0.00083 1.27009 D31 -2.25680 0.00005 -0.00076 -0.00026 -0.00102 -2.25782 D32 -0.40185 -0.00041 -0.00092 -0.00027 -0.00119 -0.40304 D33 1.62181 -0.00054 -0.00074 -0.00031 -0.00105 1.62076 D34 -1.90590 0.00039 -0.00095 -0.00029 -0.00124 -1.90714 D35 -0.05095 -0.00007 -0.00111 -0.00030 -0.00141 -0.05236 D36 1.67750 0.00048 0.00012 -0.00017 -0.00005 1.67745 D37 2.70246 0.00019 -0.00007 -0.00010 -0.00017 2.70230 D38 2.16222 0.00047 0.00117 0.00027 0.00144 2.16366 D39 2.07683 -0.00012 -0.00067 -0.00037 -0.00104 2.07579 D40 3.10179 -0.00041 -0.00086 -0.00030 -0.00115 3.10063 D41 2.56154 -0.00013 0.00038 0.00007 0.00045 2.56199 D42 2.53549 0.00018 -0.00069 -0.00033 -0.00101 2.53448 D43 -2.72273 -0.00011 -0.00088 -0.00025 -0.00113 -2.72386 D44 3.02021 0.00017 0.00036 0.00011 0.00047 3.02068 D45 2.41305 -0.00002 0.00041 -0.00013 0.00027 2.41333 D46 3.12080 0.00010 0.00114 0.00025 0.00139 3.12219 D47 -3.14041 -0.00016 -0.00144 -0.00034 -0.00179 3.14098 D48 -2.43267 -0.00004 -0.00071 0.00004 -0.00067 -2.43334 D49 1.70442 -0.00017 -0.00065 -0.00009 -0.00074 1.70368 D50 2.41217 -0.00005 0.00008 0.00030 0.00037 2.41254 D51 1.43837 -0.00036 -0.00022 -0.00027 -0.00049 1.43788 D52 2.45058 0.00010 -0.00035 -0.00023 -0.00058 2.45000 D53 1.98628 0.00014 0.00028 0.00000 0.00027 1.98655 D54 -2.67373 0.00000 -0.00045 -0.00007 -0.00052 -2.67424 D55 -1.66152 0.00047 -0.00058 -0.00002 -0.00060 -1.66212 D56 -2.12582 0.00051 0.00005 0.00020 0.00025 -2.12556 D57 -3.09146 -0.00043 -0.00092 -0.00023 -0.00115 -3.09261 D58 -2.07926 0.00004 -0.00105 -0.00019 -0.00124 -2.08049 D59 -2.54355 0.00008 -0.00042 0.00004 -0.00038 -2.54393 D60 2.73970 -0.00023 -0.00102 -0.00028 -0.00130 2.73840 D61 -2.53128 0.00024 -0.00115 -0.00023 -0.00139 -2.53267 D62 -2.99558 0.00028 -0.00052 -0.00001 -0.00053 -2.99611 D63 -0.89825 0.00091 -0.00051 -0.00006 -0.00057 -0.89883 D64 -2.01113 0.00013 -0.00116 -0.00028 -0.00144 -2.01257 D65 -1.73166 -0.00034 -0.00070 0.00013 -0.00057 -1.73223 D66 -1.27284 -0.00006 -0.00081 0.00013 -0.00068 -1.27351 D67 -0.00050 -0.00004 -0.00064 0.00033 -0.00032 -0.00082 D68 -2.13004 0.00024 -0.00039 0.00026 -0.00013 -2.13018 D69 2.56097 -0.00013 0.00037 0.00013 0.00050 2.56147 D70 3.01979 0.00014 0.00027 0.00013 0.00040 3.02018 D71 -1.99106 0.00016 0.00043 0.00032 0.00075 -1.99031 D72 2.16258 0.00045 0.00068 0.00026 0.00094 2.16352 D73 3.10195 -0.00040 -0.00113 -0.00028 -0.00140 3.10054 D74 -2.72242 -0.00012 -0.00123 -0.00028 -0.00151 -2.72393 D75 -1.45008 -0.00010 -0.00107 -0.00009 -0.00115 -1.45123 D76 2.70356 0.00019 -0.00082 -0.00015 -0.00097 2.70259 D77 2.07648 -0.00017 -0.00090 -0.00027 -0.00117 2.07531 D78 2.53530 0.00011 -0.00100 -0.00028 -0.00128 2.53402 D79 -2.47555 0.00013 -0.00084 -0.00008 -0.00092 -2.47647 D80 1.67809 0.00041 -0.00059 -0.00014 -0.00073 1.67736 D81 0.25347 -0.00044 -0.00100 -0.00024 -0.00124 0.25223 D82 0.60436 -0.00010 -0.00122 -0.00028 -0.00150 0.60286 D83 2.30133 0.00039 -0.00133 -0.00037 -0.00171 2.29962 D84 -0.54831 0.00073 -0.00125 -0.00025 -0.00151 -0.54982 D85 -0.82692 -0.00026 -0.00084 -0.00017 -0.00101 -0.82793 D86 -0.47602 0.00008 -0.00106 -0.00021 -0.00127 -0.47730 D87 1.22094 0.00057 -0.00117 -0.00031 -0.00148 1.21946 D88 -1.62869 0.00091 -0.00109 -0.00019 -0.00128 -1.62997 D89 -0.40045 -0.00048 -0.00149 -0.00046 -0.00195 -0.40240 D90 -0.04956 -0.00014 -0.00171 -0.00050 -0.00221 -0.05177 D91 1.64741 0.00035 -0.00182 -0.00060 -0.00242 1.64499 D92 -1.20222 0.00069 -0.00175 -0.00047 -0.00222 -1.20444 D93 -2.25923 -0.00006 0.00009 -0.00004 0.00005 -2.25917 D94 -1.90833 0.00028 -0.00013 -0.00008 -0.00021 -1.90854 D95 -0.21137 0.00077 -0.00024 -0.00017 -0.00041 -0.21178 D96 -3.06100 0.00111 -0.00016 -0.00005 -0.00022 -3.06122 D97 1.26862 -0.00088 0.00006 0.00006 0.00012 1.26874 D98 1.61951 -0.00054 -0.00016 0.00002 -0.00014 1.61937 D99 -2.96671 -0.00005 -0.00027 -0.00008 -0.00035 -2.96706 D100 0.46684 0.00028 -0.00019 0.00004 -0.00015 0.46669 D101 0.40044 -0.00002 -0.00041 -0.00021 -0.00063 0.39981 D102 -1.41732 -0.00160 -0.00047 -0.00005 -0.00051 -1.41783 D103 2.33885 0.00117 -0.00141 -0.00024 -0.00165 2.33720 D104 1.23435 -0.00001 0.00048 0.00001 0.00049 1.23483 D105 -0.58341 -0.00159 0.00042 0.00018 0.00060 -0.58281 D106 -3.11043 0.00118 -0.00053 -0.00001 -0.00054 -3.11097 D107 -1.61793 0.00032 0.00049 0.00017 0.00067 -1.61726 D108 2.84750 -0.00125 0.00044 0.00034 0.00078 2.84828 D109 0.32048 0.00152 -0.00051 0.00015 -0.00036 0.32012 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-6.385376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030413 -0.270332 0.693048 2 1 0 -0.863589 -0.252209 1.290621 3 1 0 -0.095729 0.139679 -0.292337 4 6 0 1.274854 -0.098804 1.332836 5 1 0 1.316707 -0.257928 2.396096 6 6 0 2.439930 -0.076138 0.631129 7 1 0 2.453616 0.235435 -0.394406 8 1 0 3.384447 -0.018809 1.139816 9 6 0 2.536667 -2.200744 0.030453 10 1 0 3.439376 -2.154547 -0.550177 11 1 0 2.664525 -2.502441 1.051031 12 6 0 1.325584 -2.313809 -0.578464 13 1 0 1.266247 -2.158208 -1.641392 14 6 0 0.123122 -2.280005 0.156749 15 1 0 0.120732 -2.696607 1.147428 16 1 0 -0.806650 -2.402341 -0.369787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075482 0.000000 3 H 1.074711 1.802482 0.000000 4 C 1.409746 2.144354 2.139289 0.000000 5 H 2.134263 2.444545 3.062800 1.075916 0.000000 6 C 2.418123 3.373303 2.707200 1.360261 2.099949 7 H 2.703751 3.752461 2.553184 2.117678 3.053337 8 H 3.392995 4.257115 3.766670 2.119915 2.431248 9 C 3.232156 4.116620 3.537129 2.776063 3.295315 10 H 4.088631 5.052023 4.222194 3.529444 4.096757 11 H 3.471168 4.191484 4.050238 2.790711 2.943408 12 C 2.733132 3.540644 2.849842 2.926071 3.615901 13 H 3.246686 4.094598 2.992525 3.617630 4.462614 14 C 2.082066 2.524128 2.470717 2.732637 3.244706 15 H 2.470107 2.639029 3.188149 2.848675 2.989429 16 H 2.525025 2.717217 2.640695 3.540884 4.093563 6 7 8 9 10 6 C 0.000000 7 H 1.071908 0.000000 8 H 1.074319 1.812435 0.000000 9 C 2.210004 2.474342 2.590416 0.000000 10 H 2.591170 2.589980 2.724053 1.074313 0.000000 11 H 2.472591 3.103181 2.587392 1.071889 1.812537 12 C 2.777059 2.793739 3.529650 1.360252 2.119972 13 H 3.298014 2.948617 4.098648 2.100201 2.431718 14 C 3.232594 3.473098 4.088480 2.418147 3.393085 15 H 3.537245 4.051724 4.221670 2.707445 3.766841 16 H 4.117442 4.193781 5.052268 3.373218 4.257074 11 12 13 14 15 11 H 0.000000 12 C 2.117451 0.000000 13 H 3.053329 1.075894 0.000000 14 C 2.703321 1.409821 2.134216 0.000000 15 H 2.553013 2.139371 3.062612 1.074713 0.000000 16 H 3.752039 2.144250 2.444070 1.075491 1.802379 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 1.007877 -1.215503 0.255548 2 1 0 1.340628 -2.130051 -0.202208 3 1 0 0.890144 -1.279634 1.321865 4 6 0 1.432493 0.010265 -0.296337 5 1 0 1.809650 0.001147 -1.303940 6 6 0 1.076755 1.201638 0.255378 7 1 0 0.849439 1.273135 1.300462 8 1 0 1.346652 2.127027 -0.218935 9 6 0 -1.073465 1.204002 -0.255181 10 1 0 -1.342064 2.130136 0.218400 11 1 0 -0.844084 1.274464 -1.299866 12 6 0 -1.432990 0.013537 0.296020 13 1 0 -1.812549 0.005004 1.302702 14 6 0 -1.010547 -1.213326 -0.255291 15 1 0 -0.892229 -1.278004 -1.321511 16 1 0 -1.346322 -2.126905 0.202212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5651892 3.7671084 2.3686866 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 228.8183943781 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) = -231.619479015 A.U. after 10 cycles Convg = 0.6043D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001121862 -0.026163034 -0.006961940 2 1 0.000027641 0.000069810 0.000031736 3 1 0.000016315 -0.000035963 -0.000006843 4 6 0.000080981 0.000030293 -0.000017634 5 1 -0.000017086 -0.000014593 -0.000002200 6 6 -0.000391197 0.008495920 0.002421049 7 1 -0.000051634 -0.000033760 -0.000014565 8 1 -0.000003137 0.000015090 -0.000012764 9 6 0.000375021 -0.008505431 -0.002399518 10 1 0.000004785 -0.000002781 0.000019597 11 1 -0.000005665 -0.000033339 -0.000006316 12 6 0.000020958 0.000002859 0.000014987 13 1 0.000021814 0.000069546 0.000000244 14 6 -0.001238893 0.026089558 0.006950163 15 1 0.000020334 0.000036595 0.000006187 16 1 0.000017901 -0.000020769 -0.000022181 ------------------------------------------------------------------- Cartesian Forces: Max 0.026163034 RMS 0.005811633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005662749 RMS 0.000850763 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.24D-06 DEPred=-6.39D-07 R= 1.94D+00 SS= 1.41D+00 RLast= 1.37D-02 DXNew= 2.7491D+00 4.1035D-02 Trust test= 1.94D+00 RLast= 1.37D-02 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00382 0.00745 0.01319 0.01521 0.01970 Eigenvalues --- 0.02390 0.02923 0.03218 0.03593 0.04048 Eigenvalues --- 0.04318 0.04627 0.04800 0.05087 0.05521 Eigenvalues --- 0.05821 0.05992 0.06373 0.06655 0.07137 Eigenvalues --- 0.07797 0.07947 0.08125 0.09404 0.10146 Eigenvalues --- 0.10758 0.24554 0.24809 0.25682 0.25789 Eigenvalues --- 0.26561 0.27392 0.28064 0.29053 0.29490 Eigenvalues --- 0.30363 0.31358 0.33272 0.33789 0.43505 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.41424001D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17959 -2.34086 1.27729 -0.11909 0.00307 Iteration 1 RMS(Cart)= 0.00041974 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03237 0.00142 0.00001 0.00002 0.00002 2.03239 R2 2.03091 0.00112 -0.00001 -0.00001 -0.00002 2.03089 R3 2.66403 0.00142 -0.00002 0.00005 0.00003 2.66406 R4 5.16487 -0.00203 0.00022 -0.00017 0.00005 5.16492 R5 6.13535 -0.00118 -0.00041 -0.00030 -0.00071 6.13464 R6 3.93453 -0.00566 -0.00001 0.00000 -0.00001 3.93453 R7 4.66783 -0.00290 -0.00087 0.00020 -0.00067 4.66715 R8 4.77161 -0.00330 -0.00086 0.00017 -0.00069 4.77091 R9 4.76991 -0.00344 0.00074 0.00016 0.00091 4.77082 R10 5.38542 -0.00050 -0.00008 -0.00011 -0.00019 5.38523 R11 4.66898 -0.00312 -0.00059 -0.00003 -0.00062 4.66836 R12 2.03319 -0.00023 -0.00001 0.00001 0.00000 2.03318 R13 2.57052 -0.00012 0.00010 -0.00013 -0.00003 2.57049 R14 5.24600 0.00050 0.00053 -0.00011 0.00042 5.24642 R15 5.27368 -0.00008 0.00118 0.00012 0.00130 5.27498 R16 5.52947 -0.00029 0.00001 -0.00010 -0.00009 5.52939 R17 5.16393 -0.00261 0.00015 0.00019 0.00034 5.16428 R18 5.38322 -0.00074 -0.00041 0.00043 0.00002 5.38323 R19 6.22724 0.00030 0.00055 -0.00004 0.00051 6.22775 R20 2.02561 -0.00008 -0.00001 0.00002 0.00000 2.02561 R21 2.03017 -0.00048 -0.00005 0.00003 -0.00003 2.03014 R22 4.17630 0.00183 -0.00001 0.00000 -0.00001 4.17629 R23 4.89660 0.00130 -0.00043 -0.00008 -0.00051 4.89609 R24 4.67252 0.00107 0.00156 0.00028 0.00184 4.67436 R25 5.24788 0.00064 -0.00123 -0.00014 -0.00136 5.24652 R26 4.67583 0.00119 -0.00060 0.00001 -0.00060 4.67523 R27 4.89518 0.00130 -0.00004 0.00007 0.00003 4.89521 R28 2.03016 -0.00045 0.00000 -0.00002 -0.00002 2.03014 R29 2.02558 -0.00025 0.00007 -0.00005 0.00002 2.02560 R30 2.57050 -0.00031 -0.00009 0.00010 0.00002 2.57052 R31 2.03314 0.00050 0.00001 0.00001 0.00002 2.03316 R32 2.66418 0.00119 -0.00009 0.00001 -0.00008 2.66409 R33 2.03091 0.00096 -0.00004 -0.00001 -0.00004 2.03087 R34 2.03238 0.00146 -0.00003 -0.00001 -0.00004 2.03235 A1 1.98827 -0.00025 -0.00015 0.00008 -0.00007 1.98820 A2 2.07096 -0.00046 0.00009 -0.00017 -0.00007 2.07089 A3 2.29830 0.00090 0.00039 0.00012 0.00051 2.29880 A4 2.38288 0.00083 0.00058 0.00023 0.00081 2.38369 A5 1.51551 0.00017 0.00034 0.00005 0.00040 1.51590 A6 1.54333 0.00026 0.00036 0.00019 0.00055 1.54389 A7 2.06383 -0.00047 -0.00007 0.00000 -0.00007 2.06376 A8 1.16718 0.00044 -0.00023 0.00000 -0.00024 1.16694 A9 2.15040 0.00125 -0.00024 -0.00005 -0.00029 2.15011 A10 1.46790 0.00039 -0.00045 -0.00005 -0.00050 1.46740 A11 1.63189 0.00041 -0.00028 -0.00003 -0.00030 1.63159 A12 2.19740 0.00126 0.00020 0.00005 0.00025 2.19765 A13 0.84176 0.00072 0.00001 -0.00001 0.00000 0.84176 A14 0.83656 0.00078 0.00008 0.00000 0.00008 0.83663 A15 0.70221 0.00038 0.00011 0.00006 0.00017 0.70238 A16 1.10088 0.00080 0.00018 0.00002 0.00020 1.10108 A17 0.84004 0.00057 0.00022 0.00003 0.00025 0.84029 A18 0.73800 0.00087 0.00019 -0.00002 0.00017 0.73817 A19 2.05425 0.00001 0.00016 -0.00009 0.00008 2.05432 A20 2.12232 -0.00010 -0.00013 -0.00003 -0.00016 2.12216 A21 1.66714 -0.00079 0.00004 -0.00001 0.00003 1.66717 A22 1.86392 -0.00087 -0.00037 -0.00004 -0.00041 1.86351 A23 2.07024 -0.00001 -0.00003 0.00013 0.00009 2.07034 A24 1.52382 0.00004 0.00008 0.00005 0.00013 1.52395 A25 2.13280 0.00008 0.00047 0.00007 0.00053 2.13333 A26 1.90040 0.00011 0.00062 0.00003 0.00065 1.90105 A27 1.51598 -0.00015 0.00060 0.00006 0.00067 1.51664 A28 1.72367 0.00066 -0.00051 -0.00001 -0.00052 1.72314 A29 1.90565 0.00073 -0.00042 -0.00003 -0.00044 1.90521 A30 0.90877 0.00028 -0.00015 0.00001 -0.00013 0.90864 A31 1.00408 0.00019 -0.00020 -0.00005 -0.00025 1.00382 A32 0.75745 -0.00002 -0.00014 0.00003 -0.00011 0.75734 A33 1.02269 0.00033 -0.00037 0.00001 -0.00036 1.02233 A34 0.93940 0.00018 -0.00045 -0.00004 -0.00049 0.93891 A35 0.75858 0.00033 0.00000 -0.00004 -0.00003 0.75855 A36 2.10520 0.00021 -0.00018 -0.00011 -0.00030 2.10490 A37 2.10558 0.00011 0.00017 0.00004 0.00021 2.10579 A38 2.15577 -0.00072 0.00031 -0.00001 0.00030 2.15607 A39 2.01117 -0.00001 0.00004 0.00007 0.00011 2.01127 A40 1.36132 -0.00011 0.00002 0.00008 0.00010 1.36142 A41 2.03370 -0.00041 -0.00040 -0.00003 -0.00043 2.03327 A42 1.39247 -0.00021 -0.00081 -0.00015 -0.00096 1.39150 A43 1.49027 0.00003 -0.00039 -0.00003 -0.00042 1.48985 A44 1.46268 0.00003 0.00052 0.00010 0.00062 1.46330 A45 2.21683 -0.00016 0.00018 0.00008 0.00026 2.21709 A46 0.73070 -0.00032 -0.00003 -0.00004 -0.00008 0.73062 A47 0.80915 -0.00028 0.00018 0.00003 0.00022 0.80936 A48 0.82267 -0.00020 -0.00002 0.00003 0.00000 0.82267 A49 0.82278 -0.00012 -0.00005 -0.00004 -0.00009 0.82269 A50 0.80941 -0.00022 0.00000 0.00000 0.00000 0.80940 A51 2.21796 -0.00010 -0.00029 -0.00005 -0.00034 2.21763 A52 0.67914 -0.00005 -0.00009 0.00002 -0.00007 0.67907 A53 1.08192 -0.00017 -0.00006 -0.00001 -0.00007 1.08185 A54 0.81910 -0.00016 0.00000 0.00004 0.00004 0.81915 A55 2.31002 -0.00013 -0.00059 -0.00005 -0.00064 2.30938 A56 1.07763 -0.00020 0.00037 0.00012 0.00049 1.07813 A57 1.61156 -0.00021 0.00008 0.00000 0.00008 1.61164 A58 0.73056 -0.00031 0.00004 0.00002 0.00006 0.73062 A59 1.46366 0.00001 0.00010 0.00005 0.00015 1.46380 A60 2.03154 -0.00040 0.00098 0.00018 0.00117 2.03270 A61 1.54588 -0.00032 -0.00096 -0.00021 -0.00117 1.54472 A62 1.49095 0.00003 -0.00058 -0.00010 -0.00068 1.49027 A63 1.35951 -0.00012 0.00122 0.00020 0.00143 1.36094 A64 2.15689 -0.00060 -0.00057 -0.00010 -0.00066 2.15622 A65 2.01138 0.00001 0.00007 -0.00007 0.00000 2.01138 A66 2.10570 0.00005 0.00019 -0.00001 0.00019 2.10588 A67 2.10485 0.00021 -0.00026 0.00007 -0.00019 2.10466 A68 0.90850 0.00034 0.00008 0.00001 0.00008 0.90858 A69 1.72289 0.00065 0.00019 0.00001 0.00020 1.72309 A70 0.75840 0.00038 -0.00001 0.00002 0.00001 0.75841 A71 1.00355 0.00026 0.00009 0.00001 0.00010 1.00365 A72 1.90449 0.00074 0.00046 0.00006 0.00051 1.90500 A73 1.51795 0.00001 -0.00041 -0.00010 -0.00051 1.51744 A74 2.13517 0.00031 -0.00077 -0.00016 -0.00093 2.13425 A75 1.91337 0.00019 -0.00090 -0.00020 -0.00109 1.91228 A76 1.66673 -0.00096 0.00011 0.00009 0.00020 1.66692 A77 2.07070 0.00008 -0.00003 -0.00002 -0.00005 2.07065 A78 2.12227 -0.00028 -0.00018 0.00000 -0.00018 2.12209 A79 2.05409 0.00010 0.00014 0.00001 0.00015 2.05424 A80 0.73810 0.00096 -0.00006 0.00001 -0.00005 0.73805 A81 0.83682 0.00095 -0.00005 -0.00006 -0.00011 0.83671 A82 2.19807 0.00164 0.00003 -0.00011 -0.00009 2.19798 A83 1.46707 0.00053 -0.00042 0.00007 -0.00034 1.46672 A84 1.54415 0.00031 -0.00041 0.00020 -0.00021 1.54394 A85 0.84175 0.00088 0.00000 -0.00001 -0.00001 0.84174 A86 2.14956 0.00151 -0.00043 0.00012 -0.00031 2.14925 A87 1.51661 0.00022 -0.00058 0.00005 -0.00053 1.51607 A88 2.29945 0.00113 -0.00055 0.00008 -0.00047 2.29898 A89 2.06385 -0.00045 0.00000 -0.00008 -0.00008 2.06377 A90 2.07067 -0.00069 0.00024 -0.00003 0.00021 2.07088 A91 1.98808 -0.00040 0.00025 0.00003 0.00029 1.98837 D1 0.32125 0.00135 -0.00008 0.00001 -0.00007 0.32118 D2 -3.11088 0.00097 -0.00010 0.00007 -0.00004 -3.11091 D3 2.33619 0.00084 0.00004 0.00002 0.00006 2.33625 D4 1.99528 0.00092 -0.00013 0.00001 -0.00012 1.99516 D5 2.85026 -0.00074 -0.00034 -0.00012 -0.00046 2.84980 D6 -0.58187 -0.00113 -0.00036 -0.00007 -0.00043 -0.58229 D7 -1.41798 -0.00126 -0.00022 -0.00011 -0.00033 -1.41832 D8 -1.75889 -0.00117 -0.00039 -0.00012 -0.00051 -1.75941 D9 -2.28877 0.00007 -0.00075 -0.00014 -0.00089 -2.28966 D10 0.56229 -0.00031 -0.00077 -0.00008 -0.00086 0.56144 D11 -0.27382 -0.00044 -0.00063 -0.00013 -0.00076 -0.27459 D12 -0.61473 -0.00036 -0.00080 -0.00014 -0.00094 -0.61568 D13 -1.61461 0.00034 -0.00089 -0.00016 -0.00105 -1.61566 D14 1.23646 -0.00005 -0.00091 -0.00010 -0.00101 1.23544 D15 0.40034 -0.00018 -0.00077 -0.00015 -0.00092 0.39942 D16 0.05943 -0.00009 -0.00094 -0.00016 -0.00110 0.05833 D17 -2.54407 0.00010 -0.00014 0.00018 0.00004 -2.54403 D18 -2.12614 0.00054 0.00062 0.00032 0.00094 -2.12521 D19 -2.08065 0.00011 -0.00018 -0.00011 -0.00029 -2.08094 D20 -1.66272 0.00055 0.00058 0.00002 0.00060 -1.66212 D21 -3.09274 -0.00039 -0.00041 -0.00009 -0.00050 -3.09324 D22 -2.67482 0.00005 0.00035 0.00005 0.00040 -2.67442 D23 0.89855 -0.00107 0.00029 0.00011 0.00040 0.89895 D24 0.46714 0.00009 -0.00032 -0.00009 -0.00041 0.46674 D25 -3.06076 0.00102 -0.00024 -0.00009 -0.00034 -3.06110 D26 -1.20598 0.00056 -0.00041 -0.00011 -0.00052 -1.20651 D27 -2.96755 -0.00030 -0.00031 -0.00007 -0.00037 -2.96793 D28 -0.21227 0.00063 -0.00023 -0.00007 -0.00030 -0.21257 D29 1.64251 0.00018 -0.00040 -0.00009 -0.00049 1.64202 D30 1.27009 -0.00089 -0.00070 -0.00016 -0.00086 1.26923 D31 -2.25782 0.00004 -0.00062 -0.00016 -0.00078 -2.25860 D32 -0.40304 -0.00041 -0.00079 -0.00018 -0.00097 -0.40401 D33 1.62076 -0.00054 -0.00078 -0.00018 -0.00096 1.61981 D34 -1.90714 0.00039 -0.00070 -0.00019 -0.00089 -1.90803 D35 -0.05236 -0.00006 -0.00087 -0.00021 -0.00108 -0.05344 D36 1.67745 0.00047 -0.00032 -0.00012 -0.00043 1.67702 D37 2.70230 0.00020 -0.00022 -0.00007 -0.00029 2.70200 D38 2.16366 0.00046 0.00084 0.00011 0.00095 2.16461 D39 2.07579 -0.00012 -0.00085 -0.00022 -0.00107 2.07472 D40 3.10063 -0.00040 -0.00076 -0.00017 -0.00093 3.09970 D41 2.56199 -0.00013 0.00031 0.00001 0.00031 2.56231 D42 2.53448 0.00018 -0.00076 -0.00023 -0.00099 2.53349 D43 -2.72386 -0.00010 -0.00067 -0.00018 -0.00085 -2.72471 D44 3.02068 0.00017 0.00040 -0.00001 0.00040 3.02108 D45 2.41333 -0.00003 0.00016 -0.00013 0.00002 2.41335 D46 3.12219 0.00009 0.00086 0.00003 0.00088 3.12307 D47 3.14098 -0.00015 -0.00099 -0.00011 -0.00111 3.13988 D48 -2.43334 -0.00003 -0.00030 0.00005 -0.00025 -2.43359 D49 1.70368 -0.00017 -0.00034 -0.00006 -0.00040 1.70328 D50 2.41254 -0.00005 0.00036 0.00011 0.00046 2.41300 D51 1.43788 -0.00037 -0.00009 -0.00019 -0.00028 1.43760 D52 2.45000 0.00009 -0.00015 -0.00014 -0.00029 2.44971 D53 1.98655 0.00014 0.00010 0.00003 0.00013 1.98669 D54 -2.67424 0.00001 -0.00013 -0.00004 -0.00017 -2.67441 D55 -1.66212 0.00048 -0.00019 0.00001 -0.00018 -1.66230 D56 -2.12556 0.00052 0.00006 0.00018 0.00024 -2.12532 D57 -3.09261 -0.00043 -0.00053 -0.00016 -0.00069 -3.09330 D58 -2.08049 0.00004 -0.00059 -0.00011 -0.00070 -2.08120 D59 -2.54393 0.00009 -0.00034 0.00006 -0.00029 -2.54422 D60 2.73840 -0.00023 -0.00063 -0.00015 -0.00077 2.73763 D61 -2.53267 0.00024 -0.00069 -0.00010 -0.00078 -2.53345 D62 -2.99611 0.00029 -0.00044 0.00007 -0.00037 -2.99647 D63 -0.89883 0.00091 -0.00038 0.00004 -0.00034 -0.89917 D64 -2.01257 0.00014 -0.00098 -0.00007 -0.00105 -2.01362 D65 -1.73223 -0.00033 -0.00004 0.00010 0.00006 -1.73217 D66 -1.27351 -0.00005 -0.00008 0.00011 0.00003 -1.27348 D67 -0.00082 -0.00004 0.00013 0.00014 0.00027 -0.00055 D68 -2.13018 0.00025 0.00023 0.00015 0.00038 -2.12980 D69 2.56147 -0.00014 0.00049 0.00012 0.00060 2.56207 D70 3.02018 0.00014 0.00046 0.00012 0.00058 3.02076 D71 -1.99031 0.00016 0.00067 0.00015 0.00082 -1.98949 D72 2.16352 0.00045 0.00076 0.00017 0.00092 2.16445 D73 3.10054 -0.00039 -0.00082 -0.00015 -0.00097 3.09957 D74 -2.72393 -0.00011 -0.00085 -0.00014 -0.00100 -2.72493 D75 -1.45123 -0.00009 -0.00064 -0.00011 -0.00076 -1.45199 D76 2.70259 0.00019 -0.00055 -0.00010 -0.00065 2.70194 D77 2.07531 -0.00016 -0.00069 -0.00006 -0.00075 2.07456 D78 2.53402 0.00012 -0.00073 -0.00005 -0.00078 2.53324 D79 -2.47647 0.00013 -0.00051 -0.00002 -0.00054 -2.47701 D80 1.67736 0.00042 -0.00042 -0.00001 -0.00043 1.67693 D81 0.25223 -0.00044 -0.00064 -0.00009 -0.00073 0.25150 D82 0.60286 -0.00010 -0.00076 -0.00010 -0.00086 0.60200 D83 2.29962 0.00039 -0.00099 -0.00020 -0.00119 2.29843 D84 -0.54982 0.00073 -0.00075 -0.00016 -0.00091 -0.55072 D85 -0.82793 -0.00026 -0.00052 -0.00007 -0.00058 -0.82851 D86 -0.47730 0.00008 -0.00063 -0.00008 -0.00072 -0.47801 D87 1.21946 0.00057 -0.00087 -0.00018 -0.00105 1.21842 D88 -1.62997 0.00091 -0.00062 -0.00014 -0.00076 -1.63074 D89 -0.40240 -0.00047 -0.00117 -0.00023 -0.00140 -0.40380 D90 -0.05177 -0.00013 -0.00129 -0.00024 -0.00153 -0.05330 D91 1.64499 0.00036 -0.00152 -0.00034 -0.00186 1.64313 D92 -1.20444 0.00070 -0.00127 -0.00030 -0.00158 -1.20602 D93 -2.25917 -0.00006 -0.00003 0.00000 -0.00003 -2.25921 D94 -1.90854 0.00028 -0.00015 -0.00002 -0.00017 -1.90871 D95 -0.21178 0.00076 -0.00039 -0.00011 -0.00050 -0.21228 D96 -3.06122 0.00111 -0.00014 -0.00007 -0.00021 -3.06143 D97 1.26874 -0.00088 -0.00006 0.00004 -0.00002 1.26872 D98 1.61937 -0.00054 -0.00017 0.00002 -0.00015 1.61921 D99 -2.96706 -0.00006 -0.00041 -0.00007 -0.00048 -2.96754 D100 0.46669 0.00029 -0.00016 -0.00004 -0.00020 0.46649 D101 0.39981 -0.00003 -0.00030 -0.00018 -0.00048 0.39933 D102 -1.41783 -0.00159 0.00028 -0.00014 0.00014 -1.41769 D103 2.33720 0.00118 -0.00066 -0.00001 -0.00067 2.33653 D104 1.23483 -0.00003 0.00037 -0.00005 0.00032 1.23516 D105 -0.58281 -0.00159 0.00095 0.00000 0.00095 -0.58186 D106 -3.11097 0.00119 0.00002 0.00012 0.00013 -3.11083 D107 -1.61726 0.00032 0.00065 -0.00001 0.00064 -1.61663 D108 2.84828 -0.00125 0.00123 0.00004 0.00126 2.84954 D109 0.32012 0.00153 0.00029 0.00016 0.00045 0.32057 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-2.295666D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030286 -0.270539 0.693400 2 1 0 -0.863560 -0.252216 1.291224 3 1 0 -0.096133 0.139416 -0.291964 4 6 0 1.274866 -0.098690 1.332867 5 1 0 1.317015 -0.257309 2.396191 6 6 0 2.439672 -0.076309 0.630732 7 1 0 2.452604 0.234507 -0.395044 8 1 0 3.384455 -0.018432 1.138833 9 6 0 2.536746 -2.201127 0.030878 10 1 0 3.439791 -2.154838 -0.549204 11 1 0 2.663929 -2.503512 1.051348 12 6 0 1.325859 -2.313505 -0.578575 13 1 0 1.266947 -2.156812 -1.641376 14 6 0 0.123304 -2.280011 0.156414 15 1 0 0.120952 -2.696568 1.147087 16 1 0 -0.806482 -2.401863 -0.370167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075494 0.000000 3 H 1.074703 1.802443 0.000000 4 C 1.409762 2.144334 2.139254 0.000000 5 H 2.134325 2.444562 3.062769 1.075915 0.000000 6 C 2.418015 3.373208 2.707067 1.360246 2.099992 7 H 2.703221 3.751978 2.552592 2.117490 3.053266 8 H 3.392996 4.257171 3.766509 2.120013 2.431526 9 C 3.232406 4.116893 3.537572 2.776285 3.295584 10 H 4.088934 5.052324 4.222859 3.529425 4.096602 11 H 3.471365 4.191545 4.050617 2.791401 2.944182 12 C 2.733157 3.540991 2.849742 2.926025 3.616249 13 H 3.246312 4.094715 2.991917 3.616912 4.462349 14 C 2.082062 2.524608 2.470389 2.732818 3.245438 15 H 2.469751 2.639109 3.187600 2.848684 2.990119 16 H 2.524658 2.717437 2.639850 3.540754 4.094031 6 7 8 9 10 6 C 0.000000 7 H 1.071909 0.000000 8 H 1.074305 1.812485 0.000000 9 C 2.210000 2.474025 2.590431 0.000000 10 H 2.590901 2.589840 2.723373 1.074304 0.000000 11 H 2.473565 3.103781 2.588906 1.071901 1.812541 12 C 2.776338 2.792061 3.529117 1.360260 2.120082 13 H 3.296400 2.945765 4.097081 2.100187 2.431891 14 C 3.232158 3.471677 4.088397 2.417992 3.393030 15 H 3.536784 4.050428 4.221721 2.706926 3.766374 16 H 4.116737 4.191981 5.051908 3.373175 4.257219 11 12 13 14 15 11 H 0.000000 12 C 2.117353 0.000000 13 H 3.053281 1.075903 0.000000 14 C 2.702894 1.409777 2.134279 0.000000 15 H 2.552091 2.139264 3.062706 1.074690 0.000000 16 H 3.751639 2.144323 2.444408 1.075471 1.802511 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 1.010063 -1.213900 0.255072 2 1 0 1.344716 -2.127671 -0.202879 3 1 0 0.892433 -1.278586 1.321357 4 6 0 1.432617 0.012822 -0.296318 5 1 0 1.810234 0.004755 -1.303757 6 6 0 1.074330 1.203261 0.255729 7 1 0 0.846153 1.273503 1.300712 8 1 0 1.342766 2.129473 -0.217772 9 6 0 -1.075695 1.202139 -0.255632 10 1 0 -1.345589 2.128087 0.217556 11 1 0 -0.847089 1.272364 -1.300515 12 6 0 -1.432768 0.011262 0.296289 13 1 0 -1.811292 0.002475 1.303370 14 6 0 -1.008539 -1.214920 -0.255054 15 1 0 -0.890091 -1.279281 -1.321256 16 1 0 -1.342288 -2.129105 0.202674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654624 3.7672258 2.3688849 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 228.8232713045 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) = -231.619479487 A.U. after 9 cycles Convg = 0.4302D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149520 -0.026098884 -0.006970786 2 1 0.000028449 0.000036765 0.000022405 3 1 0.000014506 -0.000023448 -0.000010518 4 6 0.000059338 0.000000240 -0.000005434 5 1 -0.000016337 -0.000013323 -0.000003320 6 6 -0.000373097 0.008486195 0.002398598 7 1 -0.000020395 -0.000011690 -0.000004552 8 1 -0.000000346 0.000014798 -0.000003905 9 6 0.000353331 -0.008481926 -0.002401239 10 1 -0.000000084 -0.000000464 0.000006894 11 1 0.000003453 -0.000001118 0.000002188 12 6 0.000030012 -0.000018105 0.000011310 13 1 0.000008981 0.000038621 0.000004241 14 6 -0.001253988 0.026131463 0.006978534 15 1 0.000001407 -0.000012777 -0.000001347 16 1 0.000015250 -0.000046345 -0.000023070 ------------------------------------------------------------------- Cartesian Forces: Max 0.026131463 RMS 0.005809380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005661622 RMS 0.000850411 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -4.71D-07 DEPred=-2.30D-07 R= 2.05D+00 Trust test= 2.05D+00 RLast= 9.10D-03 DXMaxT set to 1.63D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00342 0.00708 0.01142 0.01496 0.01847 Eigenvalues --- 0.02215 0.02930 0.03263 0.03573 0.04047 Eigenvalues --- 0.04318 0.04644 0.04795 0.05093 0.05481 Eigenvalues --- 0.05818 0.06043 0.06463 0.06563 0.06824 Eigenvalues --- 0.07235 0.07847 0.08122 0.09421 0.10032 Eigenvalues --- 0.10696 0.24458 0.24751 0.25596 0.25790 Eigenvalues --- 0.26527 0.27391 0.28035 0.29030 0.29480 Eigenvalues --- 0.30366 0.31365 0.33229 0.33786 0.43200 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.37202907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83450 -1.29280 0.61180 -0.12206 -0.03143 Iteration 1 RMS(Cart)= 0.00018458 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03239 0.00142 -0.00001 -0.00001 -0.00002 2.03237 R2 2.03089 0.00112 -0.00002 0.00001 -0.00001 2.03088 R3 2.66406 0.00142 0.00006 0.00002 0.00008 2.66415 R4 5.16492 -0.00203 0.00002 -0.00006 -0.00004 5.16488 R5 6.13464 -0.00118 -0.00025 -0.00019 -0.00043 6.13421 R6 3.93453 -0.00566 0.00000 0.00000 0.00000 3.93453 R7 4.66715 -0.00289 -0.00025 0.00019 -0.00006 4.66709 R8 4.77091 -0.00328 0.00004 0.00020 0.00024 4.77115 R9 4.77082 -0.00345 0.00039 0.00012 0.00051 4.77133 R10 5.38523 -0.00050 -0.00022 -0.00004 -0.00026 5.38498 R11 4.66836 -0.00312 -0.00035 -0.00003 -0.00038 4.66798 R12 2.03318 -0.00023 0.00000 -0.00001 -0.00001 2.03318 R13 2.57049 -0.00010 -0.00009 0.00006 -0.00003 2.57046 R14 5.24642 0.00050 0.00008 -0.00010 -0.00002 5.24640 R15 5.27498 -0.00009 0.00034 -0.00005 0.00029 5.27528 R16 5.52939 -0.00029 0.00000 -0.00012 -0.00012 5.52927 R17 5.16428 -0.00260 0.00021 0.00003 0.00024 5.16452 R18 5.38323 -0.00073 0.00002 0.00033 0.00035 5.38358 R19 6.22775 0.00030 0.00015 -0.00013 0.00002 6.22777 R20 2.02561 -0.00008 -0.00001 0.00000 0.00000 2.02561 R21 2.03014 -0.00048 -0.00001 -0.00001 -0.00002 2.03012 R22 4.17629 0.00183 0.00000 0.00000 0.00000 4.17630 R23 4.89609 0.00130 -0.00017 -0.00006 -0.00023 4.89586 R24 4.67436 0.00106 0.00053 0.00012 0.00065 4.67501 R25 5.24652 0.00065 -0.00041 -0.00008 -0.00049 5.24603 R26 4.67523 0.00119 -0.00024 0.00000 -0.00024 4.67499 R27 4.89521 0.00130 0.00008 0.00005 0.00013 4.89534 R28 2.03014 -0.00045 -0.00002 0.00001 0.00000 2.03014 R29 2.02560 -0.00025 0.00000 0.00002 0.00002 2.02562 R30 2.57052 -0.00031 0.00000 -0.00006 -0.00006 2.57046 R31 2.03316 0.00049 0.00002 -0.00001 0.00001 2.03317 R32 2.66409 0.00119 0.00001 0.00002 0.00002 2.66412 R33 2.03087 0.00096 -0.00001 0.00002 0.00000 2.03087 R34 2.03235 0.00146 -0.00002 0.00001 0.00000 2.03234 A1 1.98820 -0.00025 0.00011 0.00000 0.00011 1.98831 A2 2.07089 -0.00046 -0.00012 -0.00004 -0.00016 2.07073 A3 2.29880 0.00089 0.00023 0.00009 0.00032 2.29912 A4 2.38369 0.00082 0.00039 0.00013 0.00051 2.38421 A5 1.51590 0.00016 0.00017 0.00004 0.00021 1.51611 A6 1.54389 0.00025 0.00031 0.00013 0.00044 1.54432 A7 2.06376 -0.00046 -0.00005 0.00000 -0.00005 2.06371 A8 1.16694 0.00044 -0.00017 -0.00001 -0.00018 1.16677 A9 2.15011 0.00125 -0.00017 -0.00005 -0.00022 2.14989 A10 1.46740 0.00040 -0.00023 -0.00003 -0.00026 1.46714 A11 1.63159 0.00041 -0.00012 -0.00004 -0.00016 1.63143 A12 2.19765 0.00126 0.00007 -0.00002 0.00005 2.19770 A13 0.84176 0.00073 -0.00001 0.00001 -0.00001 0.84175 A14 0.83663 0.00078 -0.00001 -0.00002 -0.00002 0.83661 A15 0.70238 0.00038 0.00008 0.00003 0.00011 0.70249 A16 1.10108 0.00080 0.00008 0.00002 0.00009 1.10117 A17 0.84029 0.00057 0.00008 0.00000 0.00008 0.84036 A18 0.73817 0.00087 0.00005 -0.00005 0.00001 0.73817 A19 2.05432 0.00002 -0.00009 -0.00001 -0.00010 2.05422 A20 2.12216 -0.00010 -0.00007 0.00000 -0.00007 2.12209 A21 1.66717 -0.00079 0.00000 0.00001 0.00001 1.66719 A22 1.86351 -0.00086 -0.00012 0.00000 -0.00012 1.86339 A23 2.07034 -0.00001 0.00016 0.00002 0.00017 2.07051 A24 1.52395 0.00004 0.00006 -0.00003 0.00003 1.52398 A25 2.13333 0.00008 0.00013 0.00000 0.00013 2.13347 A26 1.90105 0.00011 0.00014 0.00001 0.00015 1.90120 A27 1.51664 -0.00015 0.00015 0.00003 0.00017 1.51682 A28 1.72314 0.00067 -0.00016 0.00002 -0.00014 1.72300 A29 1.90521 0.00073 -0.00014 0.00003 -0.00010 1.90510 A30 0.90864 0.00028 -0.00003 0.00001 -0.00003 0.90861 A31 1.00382 0.00019 -0.00009 0.00000 -0.00009 1.00373 A32 0.75734 -0.00002 -0.00002 0.00001 -0.00001 0.75733 A33 1.02233 0.00034 -0.00008 0.00001 -0.00007 1.02226 A34 0.93891 0.00018 -0.00013 0.00000 -0.00013 0.93879 A35 0.75855 0.00033 -0.00002 0.00000 -0.00003 0.75852 A36 2.10490 0.00022 -0.00025 0.00001 -0.00023 2.10466 A37 2.10579 0.00011 0.00007 0.00005 0.00013 2.10591 A38 2.15607 -0.00073 0.00009 -0.00005 0.00004 2.15611 A39 2.01127 -0.00002 0.00017 -0.00005 0.00012 2.01140 A40 1.36142 -0.00011 0.00007 0.00001 0.00008 1.36150 A41 2.03327 -0.00040 -0.00015 -0.00001 -0.00016 2.03311 A42 1.39150 -0.00020 -0.00041 -0.00003 -0.00045 1.39106 A43 1.48985 0.00003 -0.00011 -0.00001 -0.00012 1.48973 A44 1.46330 0.00003 0.00023 0.00007 0.00030 1.46360 A45 2.21709 -0.00016 0.00012 0.00003 0.00015 2.21725 A46 0.73062 -0.00032 -0.00003 0.00000 -0.00003 0.73059 A47 0.80936 -0.00028 0.00006 0.00000 0.00006 0.80942 A48 0.82267 -0.00019 0.00001 0.00000 0.00001 0.82268 A49 0.82269 -0.00011 -0.00008 0.00003 -0.00005 0.82264 A50 0.80940 -0.00022 -0.00002 0.00003 0.00001 0.80942 A51 2.21763 -0.00010 -0.00012 -0.00001 -0.00013 2.21749 A52 0.67907 -0.00005 0.00000 0.00004 0.00004 0.67911 A53 1.08185 -0.00017 -0.00003 0.00004 0.00000 1.08185 A54 0.81915 -0.00015 0.00005 0.00005 0.00010 0.81925 A55 2.30938 -0.00013 -0.00018 -0.00002 -0.00020 2.30918 A56 1.07813 -0.00020 0.00015 0.00001 0.00016 1.07829 A57 1.61164 -0.00021 0.00002 0.00001 0.00003 1.61167 A58 0.73062 -0.00031 0.00005 -0.00002 0.00003 0.73065 A59 1.46380 0.00000 0.00011 -0.00002 0.00009 1.46389 A60 2.03270 -0.00040 0.00036 0.00006 0.00042 2.03312 A61 1.54472 -0.00031 -0.00044 -0.00005 -0.00048 1.54424 A62 1.49027 0.00003 -0.00022 -0.00007 -0.00030 1.48998 A63 1.36094 -0.00013 0.00043 0.00010 0.00053 1.36147 A64 2.15622 -0.00060 -0.00021 -0.00003 -0.00023 2.15599 A65 2.01138 0.00001 -0.00003 -0.00001 -0.00004 2.01134 A66 2.10588 0.00005 0.00004 0.00000 0.00004 2.10592 A67 2.10466 0.00021 0.00000 0.00001 0.00001 2.10467 A68 0.90858 0.00034 0.00001 0.00003 0.00004 0.90862 A69 1.72309 0.00065 0.00004 0.00002 0.00006 1.72315 A70 0.75841 0.00038 0.00001 0.00002 0.00003 0.75843 A71 1.00365 0.00027 0.00002 0.00002 0.00004 1.00369 A72 1.90500 0.00074 0.00014 0.00004 0.00018 1.90518 A73 1.51744 0.00001 -0.00019 -0.00008 -0.00027 1.51717 A74 2.13425 0.00032 -0.00036 -0.00010 -0.00046 2.13379 A75 1.91228 0.00019 -0.00044 -0.00013 -0.00057 1.91170 A76 1.66692 -0.00096 0.00007 0.00007 0.00014 1.66706 A77 2.07065 0.00009 -0.00010 -0.00001 -0.00010 2.07054 A78 2.12209 -0.00027 -0.00003 0.00003 0.00000 2.12209 A79 2.05424 0.00010 0.00008 -0.00003 0.00005 2.05429 A80 0.73805 0.00096 0.00002 -0.00001 0.00001 0.73806 A81 0.83671 0.00095 -0.00007 -0.00002 -0.00009 0.83662 A82 2.19798 0.00164 -0.00006 -0.00006 -0.00012 2.19787 A83 1.46672 0.00053 -0.00014 0.00007 -0.00007 1.46666 A84 1.54394 0.00032 0.00014 0.00016 0.00030 1.54424 A85 0.84174 0.00088 0.00000 0.00000 0.00000 0.84174 A86 2.14925 0.00151 -0.00010 0.00011 0.00001 2.14926 A87 1.51607 0.00023 -0.00004 0.00007 0.00003 1.51610 A88 2.29898 0.00113 0.00000 0.00012 0.00012 2.29910 A89 2.06377 -0.00045 -0.00010 0.00002 -0.00007 2.06370 A90 2.07088 -0.00069 -0.00001 -0.00005 -0.00006 2.07082 A91 1.98837 -0.00041 0.00017 -0.00008 0.00009 1.98846 D1 0.32118 0.00135 0.00004 0.00007 0.00011 0.32129 D2 -3.11091 0.00097 0.00005 0.00011 0.00016 -3.11076 D3 2.33625 0.00083 0.00006 0.00005 0.00011 2.33636 D4 1.99516 0.00092 0.00002 0.00003 0.00005 1.99521 D5 2.84980 -0.00075 -0.00004 0.00000 -0.00004 2.84976 D6 -0.58229 -0.00113 -0.00003 0.00003 0.00001 -0.58229 D7 -1.41832 -0.00126 -0.00002 -0.00002 -0.00004 -1.41835 D8 -1.75941 -0.00117 -0.00006 -0.00004 -0.00010 -1.75951 D9 -2.28966 0.00008 -0.00029 -0.00004 -0.00032 -2.28998 D10 0.56144 -0.00030 -0.00028 0.00000 -0.00028 0.56116 D11 -0.27459 -0.00044 -0.00027 -0.00006 -0.00032 -0.27491 D12 -0.61568 -0.00035 -0.00031 -0.00007 -0.00039 -0.61607 D13 -1.61566 0.00034 -0.00036 -0.00007 -0.00043 -1.61608 D14 1.23544 -0.00004 -0.00035 -0.00003 -0.00038 1.23506 D15 0.39942 -0.00017 -0.00034 -0.00009 -0.00043 0.39899 D16 0.05833 -0.00009 -0.00039 -0.00011 -0.00049 0.05784 D17 -2.54403 0.00010 0.00012 0.00003 0.00015 -2.54388 D18 -2.12521 0.00054 0.00041 0.00010 0.00051 -2.12470 D19 -2.08094 0.00010 -0.00011 -0.00013 -0.00024 -2.08118 D20 -1.66212 0.00054 0.00018 -0.00006 0.00012 -1.66200 D21 -3.09324 -0.00039 -0.00019 -0.00007 -0.00026 -3.09350 D22 -2.67442 0.00005 0.00009 0.00000 0.00010 -2.67432 D23 0.89895 -0.00107 0.00016 0.00006 0.00022 0.89917 D24 0.46674 0.00009 -0.00021 -0.00009 -0.00031 0.46643 D25 -3.06110 0.00102 -0.00018 -0.00006 -0.00024 -3.06134 D26 -1.20651 0.00057 -0.00019 -0.00008 -0.00027 -1.20678 D27 -2.96793 -0.00029 -0.00025 -0.00006 -0.00031 -2.96824 D28 -0.21257 0.00064 -0.00021 -0.00003 -0.00024 -0.21282 D29 1.64202 0.00019 -0.00023 -0.00005 -0.00027 1.64174 D30 1.26923 -0.00088 -0.00038 -0.00009 -0.00047 1.26876 D31 -2.25860 0.00005 -0.00034 -0.00007 -0.00040 -2.25901 D32 -0.40401 -0.00040 -0.00036 -0.00008 -0.00044 -0.40445 D33 1.61981 -0.00054 -0.00041 -0.00012 -0.00053 1.61928 D34 -1.90803 0.00039 -0.00037 -0.00009 -0.00046 -1.90849 D35 -0.05344 -0.00006 -0.00039 -0.00011 -0.00050 -0.05393 D36 1.67702 0.00048 -0.00025 -0.00001 -0.00026 1.67676 D37 2.70200 0.00019 -0.00013 -0.00007 -0.00020 2.70181 D38 2.16461 0.00046 0.00030 0.00005 0.00035 2.16496 D39 2.07472 -0.00011 -0.00047 -0.00005 -0.00052 2.07420 D40 3.09970 -0.00040 -0.00035 -0.00011 -0.00046 3.09924 D41 2.56231 -0.00013 0.00007 0.00001 0.00008 2.56239 D42 2.53349 0.00019 -0.00045 -0.00007 -0.00052 2.53297 D43 -2.72471 -0.00010 -0.00033 -0.00013 -0.00045 -2.72517 D44 3.02108 0.00016 0.00010 -0.00001 0.00009 3.02117 D45 2.41335 -0.00003 -0.00012 -0.00001 -0.00013 2.41323 D46 3.12307 0.00008 0.00025 0.00005 0.00030 3.12337 D47 3.13988 -0.00015 -0.00032 -0.00007 -0.00039 3.13949 D48 -2.43359 -0.00003 0.00005 -0.00001 0.00004 -2.43355 D49 1.70328 -0.00017 -0.00014 -0.00007 -0.00021 1.70307 D50 2.41300 -0.00006 0.00023 -0.00002 0.00022 2.41321 D51 1.43760 -0.00037 -0.00021 -0.00001 -0.00022 1.43739 D52 2.44971 0.00010 -0.00015 -0.00002 -0.00016 2.44955 D53 1.98669 0.00014 0.00005 0.00011 0.00016 1.98685 D54 -2.67441 0.00001 -0.00005 0.00002 -0.00003 -2.67444 D55 -1.66230 0.00048 0.00001 0.00002 0.00002 -1.66228 D56 -2.12532 0.00052 0.00020 0.00014 0.00035 -2.12498 D57 -3.09330 -0.00042 -0.00026 -0.00004 -0.00030 -3.09360 D58 -2.08120 0.00005 -0.00020 -0.00005 -0.00025 -2.08144 D59 -2.54422 0.00009 0.00000 0.00008 0.00008 -2.54414 D60 2.73763 -0.00022 -0.00027 -0.00005 -0.00032 2.73731 D61 -2.53345 0.00025 -0.00021 -0.00006 -0.00027 -2.53372 D62 -2.99647 0.00029 -0.00001 0.00007 0.00006 -2.99642 D63 -0.89917 0.00091 -0.00008 -0.00005 -0.00013 -0.89930 D64 -2.01362 0.00015 -0.00031 -0.00002 -0.00033 -2.01395 D65 -1.73217 -0.00034 0.00018 -0.00002 0.00016 -1.73202 D66 -1.27348 -0.00006 0.00018 -0.00002 0.00016 -1.27332 D67 -0.00055 -0.00004 0.00029 -0.00002 0.00027 -0.00028 D68 -2.12980 0.00025 0.00032 0.00003 0.00034 -2.12946 D69 2.56207 -0.00014 0.00025 0.00007 0.00032 2.56239 D70 3.02076 0.00014 0.00026 0.00007 0.00032 3.02108 D71 -1.98949 0.00015 0.00036 0.00007 0.00043 -1.98906 D72 2.16445 0.00044 0.00039 0.00012 0.00050 2.16495 D73 3.09957 -0.00039 -0.00031 -0.00007 -0.00037 3.09920 D74 -2.72493 -0.00011 -0.00030 -0.00007 -0.00037 -2.72530 D75 -1.45199 -0.00009 -0.00020 -0.00006 -0.00026 -1.45225 D76 2.70194 0.00020 -0.00017 -0.00002 -0.00018 2.70176 D77 2.07456 -0.00016 -0.00022 -0.00007 -0.00029 2.07426 D78 2.53324 0.00012 -0.00022 -0.00007 -0.00029 2.53296 D79 -2.47701 0.00013 -0.00011 -0.00007 -0.00018 -2.47718 D80 1.67693 0.00042 -0.00008 -0.00002 -0.00010 1.67682 D81 0.25150 -0.00043 -0.00021 -0.00003 -0.00024 0.25126 D82 0.60200 -0.00009 -0.00025 -0.00003 -0.00028 0.60172 D83 2.29843 0.00040 -0.00043 -0.00011 -0.00055 2.29788 D84 -0.55072 0.00074 -0.00025 -0.00006 -0.00030 -0.55103 D85 -0.82851 -0.00026 -0.00015 -0.00006 -0.00021 -0.82873 D86 -0.47801 0.00008 -0.00019 -0.00007 -0.00025 -0.47827 D87 1.21842 0.00057 -0.00037 -0.00014 -0.00052 1.21790 D88 -1.63074 0.00091 -0.00019 -0.00009 -0.00028 -1.63101 D89 -0.40380 -0.00047 -0.00047 -0.00014 -0.00061 -0.40440 D90 -0.05330 -0.00013 -0.00050 -0.00014 -0.00064 -0.05394 D91 1.64313 0.00036 -0.00069 -0.00022 -0.00091 1.64222 D92 -1.20602 0.00070 -0.00050 -0.00016 -0.00067 -1.20669 D93 -2.25921 -0.00007 -0.00001 -0.00001 -0.00002 -2.25923 D94 -1.90871 0.00028 -0.00005 -0.00002 -0.00006 -1.90877 D95 -0.21228 0.00076 -0.00023 -0.00009 -0.00033 -0.21260 D96 -3.06143 0.00111 -0.00004 -0.00004 -0.00009 -3.06152 D97 1.26872 -0.00088 -0.00002 -0.00002 -0.00003 1.26868 D98 1.61921 -0.00054 -0.00005 -0.00002 -0.00007 1.61914 D99 -2.96754 -0.00005 -0.00024 -0.00010 -0.00034 -2.96788 D100 0.46649 0.00029 -0.00005 -0.00004 -0.00010 0.46640 D101 0.39933 -0.00003 -0.00026 -0.00009 -0.00035 0.39898 D102 -1.41769 -0.00160 0.00006 -0.00017 -0.00011 -1.41779 D103 2.33653 0.00119 -0.00011 0.00005 -0.00006 2.33647 D104 1.23516 -0.00003 -0.00002 -0.00002 -0.00004 1.23511 D105 -0.58186 -0.00160 0.00030 -0.00010 0.00021 -0.58166 D106 -3.11083 0.00119 0.00013 0.00012 0.00025 -3.11058 D107 -1.61663 0.00031 0.00019 0.00003 0.00022 -1.61641 D108 2.84954 -0.00126 0.00052 -0.00005 0.00047 2.85001 D109 0.32057 0.00153 0.00035 0.00017 0.00051 0.32108 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001213 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-3.681256D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 -DE/DX = 0.0014 ! ! R2 R(1,3) 1.0747 -DE/DX = 0.0011 ! ! R3 R(1,4) 1.4098 -DE/DX = 0.0014 ! ! R4 R(1,12) 2.7332 -DE/DX = -0.002 ! ! R5 R(1,13) 3.2463 -DE/DX = -0.0012 ! ! R6 R(1,14) 2.0821 -DE/DX = -0.0057 ! ! R7 R(1,15) 2.4698 -DE/DX = -0.0029 ! ! R8 R(1,16) 2.5247 -DE/DX = -0.0033 ! ! R9 R(2,14) 2.5246 -DE/DX = -0.0034 ! ! R10 R(3,12) 2.8497 -DE/DX = -0.0005 ! ! R11 R(3,14) 2.4704 -DE/DX = -0.0031 ! ! R12 R(4,5) 1.0759 -DE/DX = -0.0002 ! ! R13 R(4,6) 1.3602 -DE/DX = -0.0001 ! ! R14 R(4,9) 2.7763 -DE/DX = 0.0005 ! ! R15 R(4,11) 2.7914 -DE/DX = -0.0001 ! ! R16 R(4,12) 2.926 -DE/DX = -0.0003 ! ! R17 R(4,14) 2.7328 -DE/DX = -0.0026 ! ! R18 R(4,15) 2.8487 -DE/DX = -0.0007 ! ! R19 R(5,9) 3.2956 -DE/DX = 0.0003 ! ! R20 R(6,7) 1.0719 -DE/DX = -0.0001 ! ! R21 R(6,8) 1.0743 -DE/DX = -0.0005 ! ! R22 R(6,9) 2.21 -DE/DX = 0.0018 ! ! R23 R(6,10) 2.5909 -DE/DX = 0.0013 ! ! R24 R(6,11) 2.4736 -DE/DX = 0.0011 ! ! R25 R(6,12) 2.7763 -DE/DX = 0.0006 ! ! R26 R(7,9) 2.474 -DE/DX = 0.0012 ! ! R27 R(8,9) 2.5904 -DE/DX = 0.0013 ! ! R28 R(9,10) 1.0743 -DE/DX = -0.0004 ! ! R29 R(9,11) 1.0719 -DE/DX = -0.0002 ! ! R30 R(9,12) 1.3603 -DE/DX = -0.0003 ! ! R31 R(12,13) 1.0759 -DE/DX = 0.0005 ! ! R32 R(12,14) 1.4098 -DE/DX = 0.0012 ! ! R33 R(14,15) 1.0747 -DE/DX = 0.001 ! ! R34 R(14,16) 1.0755 -DE/DX = 0.0015 ! ! A1 A(2,1,3) 113.9155 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.6532 -DE/DX = -0.0005 ! ! A3 A(2,1,12) 131.7118 -DE/DX = 0.0009 ! ! A4 A(2,1,13) 136.5755 -DE/DX = 0.0008 ! ! A5 A(2,1,15) 86.8549 -DE/DX = 0.0002 ! ! A6 A(2,1,16) 88.4581 -DE/DX = 0.0002 ! ! A7 A(3,1,4) 118.2449 -DE/DX = -0.0005 ! ! A8 A(3,1,13) 66.861 -DE/DX = 0.0004 ! ! A9 A(3,1,15) 123.1923 -DE/DX = 0.0013 ! ! A10 A(3,1,16) 84.0759 -DE/DX = 0.0004 ! ! A11 A(4,1,13) 93.4831 -DE/DX = 0.0004 ! ! A12 A(4,1,16) 125.9161 -DE/DX = 0.0013 ! ! A13 A(12,1,15) 48.2291 -DE/DX = 0.0007 ! ! A14 A(12,1,16) 47.9355 -DE/DX = 0.0008 ! ! A15 A(13,1,14) 40.2437 -DE/DX = 0.0004 ! ! A16 A(13,1,15) 63.0873 -DE/DX = 0.0008 ! ! A17 A(13,1,16) 48.1449 -DE/DX = 0.0006 ! ! A18 A(15,1,16) 42.2938 -DE/DX = 0.0009 ! ! A19 A(1,4,5) 117.704 -DE/DX = 0.0 ! ! A20 A(1,4,6) 121.5909 -DE/DX = -0.0001 ! ! A21 A(1,4,9) 95.5221 -DE/DX = -0.0008 ! ! A22 A(1,4,11) 106.7713 -DE/DX = -0.0009 ! ! A23 A(5,4,6) 118.6215 -DE/DX = 0.0 ! ! A24 A(5,4,11) 87.3157 -DE/DX = 0.0 ! ! A25 A(5,4,12) 122.2311 -DE/DX = 0.0001 ! ! A26 A(5,4,14) 108.9223 -DE/DX = 0.0001 ! ! A27 A(5,4,15) 86.8973 -DE/DX = -0.0002 ! ! A28 A(6,4,14) 98.7289 -DE/DX = 0.0007 ! ! A29 A(6,4,15) 109.1602 -DE/DX = 0.0007 ! ! A30 A(9,4,14) 52.0612 -DE/DX = 0.0003 ! ! A31 A(9,4,15) 57.5147 -DE/DX = 0.0002 ! ! A32 A(11,4,12) 43.3926 -DE/DX = 0.0 ! ! A33 A(11,4,14) 58.5752 -DE/DX = 0.0003 ! ! A34 A(11,4,15) 53.7957 -DE/DX = 0.0002 ! ! A35 A(12,4,15) 43.4615 -DE/DX = 0.0003 ! ! A36 A(4,6,7) 120.6018 -DE/DX = 0.0002 ! ! A37 A(4,6,8) 120.6527 -DE/DX = 0.0001 ! ! A38 A(4,6,10) 123.5337 -DE/DX = -0.0007 ! ! A39 A(7,6,8) 115.2375 -DE/DX = 0.0 ! ! A40 A(7,6,10) 78.0036 -DE/DX = -0.0001 ! ! A41 A(7,6,11) 116.4977 -DE/DX = -0.0004 ! ! A42 A(7,6,12) 79.7273 -DE/DX = -0.0002 ! ! A43 A(8,6,10) 85.362 -DE/DX = 0.0 ! ! A44 A(8,6,11) 83.8408 -DE/DX = 0.0 ! ! A45 A(8,6,12) 127.0301 -DE/DX = -0.0002 ! ! A46 A(10,6,11) 41.8615 -DE/DX = -0.0003 ! ! A47 A(10,6,12) 46.373 -DE/DX = -0.0003 ! ! A48 A(11,6,12) 47.1356 -DE/DX = -0.0002 ! ! A49 A(4,9,7) 47.1364 -DE/DX = -0.0001 ! ! A50 A(4,9,8) 46.3755 -DE/DX = -0.0002 ! ! A51 A(4,9,10) 127.0606 -DE/DX = -0.0001 ! ! A52 A(5,9,6) 38.9079 -DE/DX = 0.0 ! ! A53 A(5,9,7) 61.9853 -DE/DX = -0.0002 ! ! A54 A(5,9,8) 46.9336 -DE/DX = -0.0002 ! ! A55 A(5,9,10) 132.3174 -DE/DX = -0.0001 ! ! A56 A(5,9,11) 61.7721 -DE/DX = -0.0002 ! ! A57 A(5,9,12) 92.34 -DE/DX = -0.0002 ! ! A58 A(7,9,8) 41.8615 -DE/DX = -0.0003 ! ! A59 A(7,9,10) 83.8698 -DE/DX = 0.0 ! ! A60 A(7,9,11) 116.4653 -DE/DX = -0.0004 ! ! A61 A(7,9,12) 88.5058 -DE/DX = -0.0003 ! ! A62 A(8,9,10) 85.3863 -DE/DX = 0.0 ! ! A63 A(8,9,11) 77.9762 -DE/DX = -0.0001 ! ! A64 A(8,9,12) 123.5424 -DE/DX = -0.0006 ! ! A65 A(10,9,11) 115.2438 -DE/DX = 0.0 ! ! A66 A(10,9,12) 120.6581 -DE/DX = 0.0 ! ! A67 A(11,9,12) 120.588 -DE/DX = 0.0002 ! ! A68 A(1,12,6) 52.0579 -DE/DX = 0.0003 ! ! A69 A(1,12,9) 98.7256 -DE/DX = 0.0007 ! ! A70 A(3,12,4) 43.4536 -DE/DX = 0.0004 ! ! A71 A(3,12,6) 57.5051 -DE/DX = 0.0003 ! ! A72 A(3,12,9) 109.1487 -DE/DX = 0.0007 ! ! A73 A(3,12,13) 86.9429 -DE/DX = 0.0 ! ! A74 A(4,12,13) 122.2834 -DE/DX = 0.0003 ! ! A75 A(6,12,13) 109.5654 -DE/DX = 0.0002 ! ! A76 A(6,12,14) 95.5076 -DE/DX = -0.001 ! ! A77 A(9,12,13) 118.6394 -DE/DX = 0.0001 ! ! A78 A(9,12,14) 121.5868 -DE/DX = -0.0003 ! ! A79 A(13,12,14) 117.6995 -DE/DX = 0.0001 ! ! A80 A(2,14,3) 42.2873 -DE/DX = 0.001 ! ! A81 A(2,14,4) 47.9401 -DE/DX = 0.0009 ! ! A82 A(2,14,12) 125.9353 -DE/DX = 0.0016 ! ! A83 A(2,14,15) 84.0371 -DE/DX = 0.0005 ! ! A84 A(2,14,16) 88.4612 -DE/DX = 0.0003 ! ! A85 A(3,14,4) 48.2283 -DE/DX = 0.0009 ! ! A86 A(3,14,15) 123.1428 -DE/DX = 0.0015 ! ! A87 A(3,14,16) 86.8644 -DE/DX = 0.0002 ! ! A88 A(4,14,16) 131.7221 -DE/DX = 0.0011 ! ! A89 A(12,14,15) 118.2456 -DE/DX = -0.0005 ! ! A90 A(12,14,16) 118.6528 -DE/DX = -0.0007 ! ! A91 A(15,14,16) 113.9251 -DE/DX = -0.0004 ! ! D1 D(2,1,4,5) 18.402 -DE/DX = 0.0013 ! ! D2 D(2,1,4,6) -178.2421 -DE/DX = 0.001 ! ! D3 D(2,1,4,9) 133.8573 -DE/DX = 0.0008 ! ! D4 D(2,1,4,11) 114.3142 -DE/DX = 0.0009 ! ! D5 D(3,1,4,5) 163.2813 -DE/DX = -0.0007 ! ! D6 D(3,1,4,6) -33.3629 -DE/DX = -0.0011 ! ! D7 D(3,1,4,9) -81.2635 -DE/DX = -0.0013 ! ! D8 D(3,1,4,11) -100.8065 -DE/DX = -0.0012 ! ! D9 D(13,1,4,5) -131.188 -DE/DX = 0.0001 ! ! D10 D(13,1,4,6) 32.1679 -DE/DX = -0.0003 ! ! D11 D(13,1,4,9) -15.7327 -DE/DX = -0.0004 ! ! D12 D(13,1,4,11) -35.2758 -DE/DX = -0.0004 ! ! D13 D(16,1,4,5) -92.5703 -DE/DX = 0.0003 ! ! D14 D(16,1,4,6) 70.7856 -DE/DX = 0.0 ! ! D15 D(16,1,4,9) 22.885 -DE/DX = -0.0002 ! ! D16 D(16,1,4,11) 3.3419 -DE/DX = -0.0001 ! ! D17 D(2,1,12,6) -145.7621 -DE/DX = 0.0001 ! ! D18 D(2,1,12,9) -121.7653 -DE/DX = 0.0005 ! ! D19 D(15,1,12,6) -119.2291 -DE/DX = 0.0001 ! ! D20 D(15,1,12,9) -95.2323 -DE/DX = 0.0005 ! ! D21 D(16,1,12,6) -177.2298 -DE/DX = -0.0004 ! ! D22 D(16,1,12,9) -153.2329 -DE/DX = 0.0 ! ! D23 D(1,3,12,14) 51.506 -DE/DX = -0.0011 ! ! D24 D(1,4,6,7) 26.742 -DE/DX = 0.0001 ! ! D25 D(1,4,6,8) -175.388 -DE/DX = 0.001 ! ! D26 D(1,4,6,10) -69.1278 -DE/DX = 0.0006 ! ! D27 D(5,4,6,7) -170.0497 -DE/DX = -0.0003 ! ! D28 D(5,4,6,8) -12.1796 -DE/DX = 0.0006 ! ! D29 D(5,4,6,10) 94.0805 -DE/DX = 0.0002 ! ! D30 D(14,4,6,7) 72.7216 -DE/DX = -0.0009 ! ! D31 D(14,4,6,8) -129.4084 -DE/DX = 0.0 ! ! D32 D(14,4,6,10) -23.1482 -DE/DX = -0.0004 ! ! D33 D(15,4,6,7) 92.808 -DE/DX = -0.0005 ! ! D34 D(15,4,6,8) -109.3219 -DE/DX = 0.0004 ! ! D35 D(15,4,6,10) -3.0617 -DE/DX = -0.0001 ! ! D36 D(1,4,9,7) 96.0861 -DE/DX = 0.0005 ! ! D37 D(1,4,9,8) 154.8134 -DE/DX = 0.0002 ! ! D38 D(1,4,9,10) 124.023 -DE/DX = 0.0005 ! ! D39 D(14,4,9,7) 118.8726 -DE/DX = -0.0001 ! ! D40 D(14,4,9,8) 177.5998 -DE/DX = -0.0004 ! ! D41 D(14,4,9,10) 146.8094 -DE/DX = -0.0001 ! ! D42 D(15,4,9,7) 145.1583 -DE/DX = 0.0002 ! ! D43 D(15,4,9,8) -156.1145 -DE/DX = -0.0001 ! ! D44 D(15,4,9,10) 173.0951 -DE/DX = 0.0002 ! ! D45 D(5,4,12,3) 138.275 -DE/DX = 0.0 ! ! D46 D(5,4,12,13) 178.9387 -DE/DX = 0.0001 ! ! D47 D(11,4,12,3) 179.9018 -DE/DX = -0.0001 ! ! D48 D(11,4,12,13) -139.4345 -DE/DX = 0.0 ! ! D49 D(15,4,12,3) 97.5908 -DE/DX = -0.0002 ! ! D50 D(15,4,12,13) 138.2546 -DE/DX = -0.0001 ! ! D51 D(5,4,14,2) 82.3685 -DE/DX = -0.0004 ! ! D52 D(5,4,14,3) 140.3581 -DE/DX = 0.0001 ! ! D53 D(5,4,14,16) 113.8287 -DE/DX = 0.0001 ! ! D54 D(6,4,14,2) -153.2323 -DE/DX = 0.0 ! ! D55 D(6,4,14,3) -95.2428 -DE/DX = 0.0005 ! ! D56 D(6,4,14,16) -121.7721 -DE/DX = 0.0005 ! ! D57 D(9,4,14,2) -177.2333 -DE/DX = -0.0004 ! ! D58 D(9,4,14,3) -119.2437 -DE/DX = 0.0 ! ! D59 D(9,4,14,16) -145.7731 -DE/DX = 0.0001 ! ! D60 D(11,4,14,2) 156.8545 -DE/DX = -0.0002 ! ! D61 D(11,4,14,3) -145.156 -DE/DX = 0.0002 ! ! D62 D(11,4,14,16) -171.6853 -DE/DX = 0.0003 ! ! D63 D(14,4,15,1) -51.5187 -DE/DX = 0.0009 ! ! D64 D(9,6,11,4) -115.3718 -DE/DX = 0.0001 ! ! D65 D(7,6,12,1) -99.2461 -DE/DX = -0.0003 ! ! D66 D(7,6,12,3) -72.9652 -DE/DX = -0.0001 ! ! D67 D(7,6,12,13) -0.0314 -DE/DX = 0.0 ! ! D68 D(7,6,12,14) -122.0285 -DE/DX = 0.0002 ! ! D69 D(8,6,12,1) 146.796 -DE/DX = -0.0001 ! ! D70 D(8,6,12,3) 173.0769 -DE/DX = 0.0001 ! ! D71 D(8,6,12,13) -113.9893 -DE/DX = 0.0002 ! ! D72 D(8,6,12,14) 124.0136 -DE/DX = 0.0004 ! ! D73 D(10,6,12,1) 177.5923 -DE/DX = -0.0004 ! ! D74 D(10,6,12,3) -156.1268 -DE/DX = -0.0001 ! ! D75 D(10,6,12,13) -83.193 -DE/DX = -0.0001 ! ! D76 D(10,6,12,14) 154.8099 -DE/DX = 0.0002 ! ! D77 D(11,6,12,1) 118.8633 -DE/DX = -0.0002 ! ! D78 D(11,6,12,3) 145.1442 -DE/DX = 0.0001 ! ! D79 D(11,6,12,13) -141.922 -DE/DX = 0.0001 ! ! D80 D(11,6,12,14) 96.0809 -DE/DX = 0.0004 ! ! D81 D(5,9,12,1) 14.4099 -DE/DX = -0.0004 ! ! D82 D(5,9,12,3) 34.4921 -DE/DX = -0.0001 ! ! D83 D(5,9,12,13) 131.6903 -DE/DX = 0.0004 ! ! D84 D(5,9,12,14) -31.5541 -DE/DX = 0.0007 ! ! D85 D(7,9,12,1) -47.4703 -DE/DX = -0.0003 ! ! D86 D(7,9,12,3) -27.3881 -DE/DX = 0.0001 ! ! D87 D(7,9,12,13) 69.8101 -DE/DX = 0.0006 ! ! D88 D(7,9,12,14) -93.4343 -DE/DX = 0.0009 ! ! D89 D(8,9,12,1) -23.1358 -DE/DX = -0.0005 ! ! D90 D(8,9,12,3) -3.0537 -DE/DX = -0.0001 ! ! D91 D(8,9,12,13) 94.1446 -DE/DX = 0.0004 ! ! D92 D(8,9,12,14) -69.0998 -DE/DX = 0.0007 ! ! D93 D(10,9,12,1) -129.443 -DE/DX = -0.0001 ! ! D94 D(10,9,12,3) -109.3609 -DE/DX = 0.0003 ! ! D95 D(10,9,12,13) -12.1626 -DE/DX = 0.0008 ! ! D96 D(10,9,12,14) -175.407 -DE/DX = 0.0011 ! ! D97 D(11,9,12,1) 72.692 -DE/DX = -0.0009 ! ! D98 D(11,9,12,3) 92.7742 -DE/DX = -0.0005 ! ! D99 D(11,9,12,13) -170.0276 -DE/DX = -0.0001 ! ! D100 D(11,9,12,14) 26.728 -DE/DX = 0.0003 ! ! D101 D(6,12,14,2) 22.8799 -DE/DX = 0.0 ! ! D102 D(6,12,14,15) -81.2275 -DE/DX = -0.0016 ! ! D103 D(6,12,14,16) 133.8731 -DE/DX = 0.0012 ! ! D104 D(9,12,14,2) 70.7692 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -33.3382 -DE/DX = -0.0016 ! ! D106 D(9,12,14,16) -178.2376 -DE/DX = 0.0012 ! ! D107 D(13,12,14,2) -92.626 -DE/DX = 0.0003 ! ! D108 D(13,12,14,15) 163.2666 -DE/DX = -0.0013 ! ! D109 D(13,12,14,16) 18.3672 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030286 -0.270539 0.693400 2 1 0 -0.863560 -0.252216 1.291224 3 1 0 -0.096133 0.139416 -0.291964 4 6 0 1.274866 -0.098690 1.332867 5 1 0 1.317015 -0.257309 2.396191 6 6 0 2.439672 -0.076309 0.630732 7 1 0 2.452604 0.234507 -0.395044 8 1 0 3.384455 -0.018432 1.138833 9 6 0 2.536746 -2.201127 0.030878 10 1 0 3.439791 -2.154838 -0.549204 11 1 0 2.663929 -2.503512 1.051348 12 6 0 1.325859 -2.313505 -0.578575 13 1 0 1.266947 -2.156812 -1.641376 14 6 0 0.123304 -2.280011 0.156414 15 1 0 0.120952 -2.696568 1.147087 16 1 0 -0.806482 -2.401863 -0.370167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075494 0.000000 3 H 1.074703 1.802443 0.000000 4 C 1.409762 2.144334 2.139254 0.000000 5 H 2.134325 2.444562 3.062769 1.075915 0.000000 6 C 2.418015 3.373208 2.707067 1.360246 2.099992 7 H 2.703221 3.751978 2.552592 2.117490 3.053266 8 H 3.392996 4.257171 3.766509 2.120013 2.431526 9 C 3.232406 4.116893 3.537572 2.776285 3.295584 10 H 4.088934 5.052324 4.222859 3.529425 4.096602 11 H 3.471365 4.191545 4.050617 2.791401 2.944182 12 C 2.733157 3.540991 2.849742 2.926025 3.616249 13 H 3.246312 4.094715 2.991917 3.616912 4.462349 14 C 2.082062 2.524608 2.470389 2.732818 3.245438 15 H 2.469751 2.639109 3.187600 2.848684 2.990119 16 H 2.524658 2.717437 2.639850 3.540754 4.094031 6 7 8 9 10 6 C 0.000000 7 H 1.071909 0.000000 8 H 1.074305 1.812485 0.000000 9 C 2.210000 2.474025 2.590431 0.000000 10 H 2.590901 2.589840 2.723373 1.074304 0.000000 11 H 2.473565 3.103781 2.588906 1.071901 1.812541 12 C 2.776338 2.792061 3.529117 1.360260 2.120082 13 H 3.296400 2.945765 4.097081 2.100187 2.431891 14 C 3.232158 3.471677 4.088397 2.417992 3.393030 15 H 3.536784 4.050428 4.221721 2.706926 3.766374 16 H 4.116737 4.191981 5.051908 3.373175 4.257219 11 12 13 14 15 11 H 0.000000 12 C 2.117353 0.000000 13 H 3.053281 1.075903 0.000000 14 C 2.702894 1.409777 2.134279 0.000000 15 H 2.552091 2.139264 3.062706 1.074690 0.000000 16 H 3.751639 2.144323 2.444408 1.075471 1.802511 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 1.010063 -1.213900 0.255072 2 1 0 1.344716 -2.127671 -0.202879 3 1 0 0.892433 -1.278586 1.321357 4 6 0 1.432617 0.012822 -0.296318 5 1 0 1.810234 0.004755 -1.303757 6 6 0 1.074330 1.203261 0.255729 7 1 0 0.846153 1.273503 1.300712 8 1 0 1.342766 2.129473 -0.217772 9 6 0 -1.075695 1.202139 -0.255632 10 1 0 -1.345589 2.128087 0.217556 11 1 0 -0.847089 1.272364 -1.300515 12 6 0 -1.432768 0.011262 0.296289 13 1 0 -1.811292 0.002475 1.303370 14 6 0 -1.008539 -1.214920 -0.255054 15 1 0 -0.890091 -1.279281 -1.321256 16 1 0 -1.342288 -2.129105 0.202674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5654624 3.7672258 2.3688849 ********************************************************************** 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 -- -11.17420 -11.17369 -11.16567 -11.16495 -11.15243 Alpha occ. eigenvalues -- -11.15242 -1.09216 -1.03741 -0.94431 -0.87693 Alpha occ. eigenvalues -- -0.75969 -0.74714 -0.65334 -0.63506 -0.60380 Alpha occ. eigenvalues -- -0.57686 -0.52931 -0.51261 -0.50186 -0.49857 Alpha occ. eigenvalues -- -0.47928 -0.31395 -0.29851 Alpha virt. eigenvalues -- 0.16330 0.17392 0.28152 0.28809 0.31209 Alpha virt. eigenvalues -- 0.32534 0.32791 0.33032 0.37722 0.38102 Alpha virt. eigenvalues -- 0.38645 0.38777 0.41659 0.53474 0.53861 Alpha virt. eigenvalues -- 0.58046 0.58348 0.87632 0.87651 0.89311 Alpha virt. eigenvalues -- 0.93489 0.97992 0.99326 1.06495 1.06913 Alpha virt. eigenvalues -- 1.07098 1.08424 1.12948 1.12956 1.18908 Alpha virt. eigenvalues -- 1.24877 1.29458 1.30168 1.31986 1.33756 Alpha virt. eigenvalues -- 1.34672 1.38209 1.40403 1.41332 1.43508 Alpha virt. eigenvalues -- 1.46091 1.50165 1.60953 1.65218 1.65250 Alpha virt. eigenvalues -- 1.76270 1.89262 1.97859 2.25467 2.26809 Alpha virt. eigenvalues -- 2.68783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319026 0.387128 0.393600 0.398106 -0.040076 -0.107128 2 H 0.387128 0.476139 -0.024047 -0.044410 -0.002196 0.003234 3 H 0.393600 -0.024047 0.476885 -0.050612 0.002173 0.000800 4 C 0.398106 -0.044410 -0.050612 5.282777 0.406292 0.479429 5 H -0.040076 -0.002196 0.002173 0.406292 0.465116 -0.042327 6 C -0.107128 0.003234 0.000800 0.479429 -0.042327 5.322068 7 H 0.000215 -0.000019 0.001807 -0.051764 0.002244 0.400233 8 H 0.003047 -0.000059 -0.000023 -0.047014 -0.002218 0.390809 9 C -0.016426 0.000153 0.000361 -0.036953 0.000011 0.038161 10 H 0.000110 0.000000 -0.000006 0.000569 -0.000008 -0.004535 11 H 0.000347 -0.000007 0.000002 -0.005002 0.000318 -0.012259 12 C -0.046029 0.000785 -0.003593 -0.040171 0.000021 -0.036932 13 H 0.000345 -0.000011 0.000275 0.000020 0.000004 0.000010 14 C 0.156278 -0.011055 -0.016247 -0.046090 0.000346 -0.016438 15 H -0.016285 -0.000249 0.000683 -0.003607 0.000276 0.000362 16 H -0.011046 -0.000006 -0.000249 0.000786 -0.000011 0.000153 7 8 9 10 11 12 1 C 0.000215 0.003047 -0.016426 0.000110 0.000347 -0.046029 2 H -0.000019 -0.000059 0.000153 0.000000 -0.000007 0.000785 3 H 0.001807 -0.000023 0.000361 -0.000006 0.000002 -0.003593 4 C -0.051764 -0.047014 -0.036953 0.000569 -0.005002 -0.040171 5 H 0.002244 -0.002218 0.000011 -0.000008 0.000318 0.000021 6 C 0.400233 0.390809 0.038161 -0.004535 -0.012259 -0.036932 7 H 0.465707 -0.023555 -0.012233 -0.000376 0.000612 -0.004990 8 H -0.023555 0.468541 -0.004548 -0.000142 -0.000378 0.000569 9 C -0.012233 -0.004548 5.322040 0.390809 0.400260 0.479393 10 H -0.000376 -0.000142 0.390809 0.468503 -0.023548 -0.046998 11 H 0.000612 -0.000378 0.400260 -0.023548 0.465722 -0.051799 12 C -0.004990 0.000569 0.479393 -0.046998 -0.051799 5.282749 13 H 0.000316 -0.000008 -0.042283 -0.002215 0.002243 0.406283 14 C 0.000347 0.000110 -0.107122 0.003046 0.000217 0.398109 15 H 0.000002 -0.000006 0.000806 -0.000023 0.001808 -0.050619 16 H -0.000007 0.000000 0.003233 -0.000059 -0.000019 -0.044410 13 14 15 16 1 C 0.000345 0.156278 -0.016285 -0.011046 2 H -0.000011 -0.011055 -0.000249 -0.000006 3 H 0.000275 -0.016247 0.000683 -0.000249 4 C 0.000020 -0.046090 -0.003607 0.000786 5 H 0.000004 0.000346 0.000276 -0.000011 6 C 0.000010 -0.016438 0.000362 0.000153 7 H 0.000316 0.000347 0.000002 -0.000007 8 H -0.000008 0.000110 -0.000006 0.000000 9 C -0.042283 -0.107122 0.000806 0.003233 10 H -0.002215 0.003046 -0.000023 -0.000059 11 H 0.002243 0.000217 0.001808 -0.000019 12 C 0.406283 0.398109 -0.050619 -0.044410 13 H 0.465047 -0.040075 0.002172 -0.002194 14 C -0.040075 5.319041 0.393613 0.387140 15 H 0.002172 0.393613 0.476890 -0.024034 16 H -0.002194 0.387140 -0.024034 0.476096 Mulliken atomic charges: 1 1 C -0.421211 2 H 0.214619 3 H 0.218192 4 C -0.242354 5 H 0.210037 6 C -0.415641 7 H 0.221463 8 H 0.214875 9 C -0.415662 10 H 0.214873 11 H 0.221483 12 C -0.242368 13 H 0.210072 14 C -0.421219 15 H 0.218213 16 H 0.214626 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011600 4 C -0.032317 6 C 0.020697 9 C 0.020694 12 C -0.032295 14 C 0.011621 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.5648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0334 Z= 0.0000 Tot= 0.0334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0483 YY= -35.6855 ZZ= -36.7252 XY= -0.0056 XZ= -1.9782 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2286 YY= 3.1342 ZZ= 2.0945 XY= -0.0056 XZ= -1.9782 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0087 YYY= 1.1693 ZZZ= -0.0002 XYY= -0.0028 XXY= -1.0285 XXZ= 0.0076 XZZ= 0.0025 YZZ= 0.1242 YYZ= 0.0002 XYZ= -0.2401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.3922 YYYY= -308.7161 ZZZZ= -86.9494 XXXY= -0.0406 XXXZ= -13.6931 YYYX= -0.0154 YYYZ= -0.0076 ZZZX= -2.7215 ZZZY= -0.0024 XXYY= -115.0919 XXZZ= -77.2004 YYZZ= -68.9126 XXYZ= -0.0049 YYXZ= -4.1080 ZZXY= -0.0009 N-N= 2.288232713045D+02 E-N=-9.959412888725D+02 KE= 2.311440660860D+02 1|1|UNPC-CHWS-LAP79|FOpt|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||# opt=m odredundant hf/3-21g||Chair TS optimisation 2||0,1|C,0.0302855887,-0.2 7053894,0.6934002894|H,-0.8635595596,-0.2522158293,1.2912241305|H,-0.0 961332932,0.1394158037,-0.2919635843|C,1.2748656376,-0.0986902055,1.33 28673258|H,1.3170148809,-0.2573089922,2.3961905545|C,2.4396723639,-0.0 763088597,0.6307317082|H,2.4526036936,0.2345068068,-0.3950435007|H,3.3 844546887,-0.0184316795,1.1388331444|C,2.5367459636,-2.2011267256,0.03 08777667|H,3.439791332,-2.1548377006,-0.5492042194|H,2.6639292011,-2.5 035117544,1.0513483555|C,1.3258594044,-2.3135054226,-0.5785753451|H,1. 2669473689,-2.1568124215,-1.6413758393|C,0.1233039423,-2.2800108928,0. 1564139802|H,0.1209518971,-2.6965677004,1.1470870961|H,-0.80648214,-2. 4018629465,-0.3701673625||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 194795|RMSD=4.302e-009|RMSF=5.809e-003|Dipole=0.0131171,0.000575,-0.00 05919|Quadrupole=2.3160592,-3.8345265,1.5184673,0.288445,0.0555922,-1. 5405024|PG=C01 [X(C6H10)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:59:29 2012.