Entering Link 1 = C:\G09W\l1.exe PID= 1348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\js4310\Desktop\3rdyearlab\PROJECT\MODULE_THREE\incorrrect. 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.44901 0.24119 0.0562 H -2.18808 -0.72626 -0.33489 C -1.89595 1.3586 -0.55502 C -3.31676 0.29054 1.13909 H -2.12057 2.34966 -0.20749 H -1.22975 1.26665 -1.39012 H -3.61235 1.22825 1.57126 H -3.71712 -0.60317 1.57573 C -4.56901 1.31976 -0.71074 H -4.83247 2.24743 -0.23427 C -3.70851 1.37448 -1.80177 C -5.07809 0.14597 -0.17118 H -3.44621 0.48074 -2.34121 H -3.375 2.30855 -2.20293 H -4.84884 -0.80945 -0.60483 H -5.71371 0.15732 0.69226 The following ModRedundant input section has been read: B 4 12 F B 3 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.4992 estimate D2E/DX2 ! ! R5 R(1,11) 2.5145 estimate D2E/DX2 ! ! R6 R(1,12) 2.6406 estimate D2E/DX2 ! ! R7 R(1,13) 2.6076 estimate D2E/DX2 ! ! R8 R(1,15) 2.7018 estimate D2E/DX2 ! ! R9 R(3,5) 1.074 estimate D2E/DX2 ! ! R10 R(3,6) 1.0722 estimate D2E/DX2 ! ! R11 R(3,9) 2.6779 estimate D2E/DX2 ! ! R12 R(3,11) 2.2 Frozen ! ! R13 R(3,13) 2.5228 estimate D2E/DX2 ! ! R14 R(3,14) 2.4095 estimate D2E/DX2 ! ! R15 R(4,7) 1.074 estimate D2E/DX2 ! ! R16 R(4,8) 1.0722 estimate D2E/DX2 ! ! R17 R(4,9) 2.4595 estimate D2E/DX2 ! ! R18 R(4,10) 2.8307 estimate D2E/DX2 ! ! R19 R(4,12) 2.2 Frozen ! ! R20 R(4,15) 2.5688 estimate D2E/DX2 ! ! R21 R(4,16) 2.4419 estimate D2E/DX2 ! ! R22 R(5,9) 2.7035 estimate D2E/DX2 ! ! R23 R(5,11) 2.4524 estimate D2E/DX2 ! ! R24 R(6,11) 2.515 estimate D2E/DX2 ! ! R25 R(7,9) 2.4761 estimate D2E/DX2 ! ! R26 R(7,12) 2.5211 estimate D2E/DX2 ! ! R27 R(8,12) 2.3378 estimate D2E/DX2 ! ! R28 R(9,10) 1.0756 estimate D2E/DX2 ! ! R29 R(9,11) 1.3906 estimate D2E/DX2 ! ! R30 R(9,12) 1.3885 estimate D2E/DX2 ! ! R31 R(11,13) 1.0764 estimate D2E/DX2 ! ! R32 R(11,14) 1.0699 estimate D2E/DX2 ! ! R33 R(12,15) 1.074 estimate D2E/DX2 ! ! R34 R(12,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8473 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8473 estimate D2E/DX2 ! ! A3 A(2,1,9) 118.8395 estimate D2E/DX2 ! ! A4 A(2,1,11) 104.9642 estimate D2E/DX2 ! ! A5 A(2,1,12) 100.2405 estimate D2E/DX2 ! ! A6 A(2,1,13) 80.8572 estimate D2E/DX2 ! ! A7 A(2,1,15) 77.1006 estimate D2E/DX2 ! ! A8 A(3,1,4) 124.3054 estimate D2E/DX2 ! ! A9 A(3,1,12) 112.81 estimate D2E/DX2 ! ! A10 A(3,1,15) 123.9872 estimate D2E/DX2 ! ! A11 A(4,1,11) 104.3123 estimate D2E/DX2 ! ! A12 A(4,1,13) 118.3441 estimate D2E/DX2 ! ! A13 A(9,1,13) 49.7445 estimate D2E/DX2 ! ! A14 A(9,1,15) 48.6455 estimate D2E/DX2 ! ! A15 A(11,1,12) 56.9014 estimate D2E/DX2 ! ! A16 A(11,1,15) 63.2291 estimate D2E/DX2 ! ! A17 A(12,1,13) 62.8312 estimate D2E/DX2 ! ! A18 A(13,1,15) 58.069 estimate D2E/DX2 ! ! A19 A(1,3,5) 121.1212 estimate D2E/DX2 ! ! A20 A(1,3,6) 121.4197 estimate D2E/DX2 ! ! A21 A(1,3,14) 111.9523 estimate D2E/DX2 ! ! A22 A(5,3,6) 117.4591 estimate D2E/DX2 ! ! A23 A(5,3,13) 114.9422 estimate D2E/DX2 ! ! A24 A(5,3,14) 74.2833 estimate D2E/DX2 ! ! A25 A(6,3,9) 125.0071 estimate D2E/DX2 ! ! A26 A(6,3,13) 78.4939 estimate D2E/DX2 ! ! A27 A(6,3,14) 83.2544 estimate D2E/DX2 ! ! A28 A(9,3,13) 48.7291 estimate D2E/DX2 ! ! A29 A(9,3,14) 49.6997 estimate D2E/DX2 ! ! A30 A(13,3,14) 43.5931 estimate D2E/DX2 ! ! A31 A(1,4,7) 121.1212 estimate D2E/DX2 ! ! A32 A(1,4,8) 121.4197 estimate D2E/DX2 ! ! A33 A(1,4,10) 88.901 estimate D2E/DX2 ! ! A34 A(1,4,16) 117.9555 estimate D2E/DX2 ! ! A35 A(7,4,8) 117.4591 estimate D2E/DX2 ! ! A36 A(7,4,10) 56.2391 estimate D2E/DX2 ! ! A37 A(7,4,15) 118.876 estimate D2E/DX2 ! ! A38 A(7,4,16) 81.4368 estimate D2E/DX2 ! ! A39 A(8,4,9) 117.7076 estimate D2E/DX2 ! ! A40 A(8,4,10) 125.0194 estimate D2E/DX2 ! ! A41 A(8,4,15) 72.3523 estimate D2E/DX2 ! ! A42 A(8,4,16) 70.2768 estimate D2E/DX2 ! ! A43 A(9,4,15) 50.5742 estimate D2E/DX2 ! ! A44 A(9,4,16) 52.0793 estimate D2E/DX2 ! ! A45 A(10,4,12) 47.762 estimate D2E/DX2 ! ! A46 A(10,4,15) 69.3471 estimate D2E/DX2 ! ! A47 A(10,4,16) 54.7837 estimate D2E/DX2 ! ! A48 A(15,4,16) 42.8577 estimate D2E/DX2 ! ! A49 A(1,9,5) 48.6261 estimate D2E/DX2 ! ! A50 A(1,9,7) 51.207 estimate D2E/DX2 ! ! A51 A(1,9,10) 116.3612 estimate D2E/DX2 ! ! A52 A(3,9,4) 56.9144 estimate D2E/DX2 ! ! A53 A(3,9,7) 63.978 estimate D2E/DX2 ! ! A54 A(3,9,10) 101.901 estimate D2E/DX2 ! ! A55 A(3,9,12) 110.8323 estimate D2E/DX2 ! ! A56 A(4,9,5) 63.7875 estimate D2E/DX2 ! ! A57 A(4,9,11) 106.9474 estimate D2E/DX2 ! ! A58 A(5,9,7) 59.5101 estimate D2E/DX2 ! ! A59 A(5,9,10) 79.0949 estimate D2E/DX2 ! ! A60 A(5,9,12) 125.5729 estimate D2E/DX2 ! ! A61 A(7,9,10) 73.6359 estimate D2E/DX2 ! ! A62 A(7,9,11) 119.0417 estimate D2E/DX2 ! ! A63 A(10,9,11) 117.7207 estimate D2E/DX2 ! ! A64 A(10,9,12) 117.8473 estimate D2E/DX2 ! ! A65 A(11,9,12) 124.4022 estimate D2E/DX2 ! ! A66 A(1,11,5) 51.2836 estimate D2E/DX2 ! ! A67 A(1,11,6) 50.6589 estimate D2E/DX2 ! ! A68 A(1,11,14) 120.9574 estimate D2E/DX2 ! ! A69 A(5,11,6) 43.3207 estimate D2E/DX2 ! ! A70 A(5,11,13) 119.8801 estimate D2E/DX2 ! ! A71 A(5,11,14) 72.2264 estimate D2E/DX2 ! ! A72 A(6,11,9) 118.6703 estimate D2E/DX2 ! ! A73 A(6,11,13) 78.8282 estimate D2E/DX2 ! ! A74 A(6,11,14) 77.9696 estimate D2E/DX2 ! ! A75 A(9,11,13) 120.752 estimate D2E/DX2 ! ! A76 A(9,11,14) 121.4282 estimate D2E/DX2 ! ! A77 A(13,11,14) 117.4544 estimate D2E/DX2 ! ! A78 A(1,12,7) 49.1675 estimate D2E/DX2 ! ! A79 A(1,12,8) 50.7715 estimate D2E/DX2 ! ! A80 A(1,12,16) 121.3651 estimate D2E/DX2 ! ! A81 A(7,12,8) 44.1625 estimate D2E/DX2 ! ! A82 A(7,12,15) 122.4708 estimate D2E/DX2 ! ! A83 A(7,12,16) 77.4986 estimate D2E/DX2 ! ! A84 A(8,12,9) 110.3541 estimate D2E/DX2 ! ! A85 A(8,12,15) 83.8219 estimate D2E/DX2 ! ! A86 A(8,12,16) 75.3304 estimate D2E/DX2 ! ! A87 A(9,12,15) 121.1212 estimate D2E/DX2 ! ! A88 A(9,12,16) 121.4197 estimate D2E/DX2 ! ! A89 A(15,12,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 95.6133 estimate D2E/DX2 ! ! D4 D(4,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(4,1,3,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,3,14) -84.3867 estimate D2E/DX2 ! ! D7 D(12,1,3,5) 63.8766 estimate D2E/DX2 ! ! D8 D(12,1,3,6) -116.1234 estimate D2E/DX2 ! ! D9 D(12,1,3,14) -20.5101 estimate D2E/DX2 ! ! D10 D(15,1,3,5) 87.0382 estimate D2E/DX2 ! ! D11 D(15,1,3,6) -92.9618 estimate D2E/DX2 ! ! D12 D(15,1,3,14) 2.6515 estimate D2E/DX2 ! ! D13 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D14 D(2,1,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(2,1,4,10) -131.3655 estimate D2E/DX2 ! ! D16 D(2,1,4,16) -82.9056 estimate D2E/DX2 ! ! D17 D(3,1,4,7) 0.0 estimate D2E/DX2 ! ! D18 D(3,1,4,8) 180.0 estimate D2E/DX2 ! ! D19 D(3,1,4,10) 48.6345 estimate D2E/DX2 ! ! D20 D(3,1,4,16) 97.0944 estimate D2E/DX2 ! ! D21 D(11,1,4,7) -64.1402 estimate D2E/DX2 ! ! D22 D(11,1,4,8) 115.8598 estimate D2E/DX2 ! ! D23 D(11,1,4,10) -15.5057 estimate D2E/DX2 ! ! D24 D(11,1,4,16) 32.9542 estimate D2E/DX2 ! ! D25 D(13,1,4,7) -85.3656 estimate D2E/DX2 ! ! D26 D(13,1,4,8) 94.6344 estimate D2E/DX2 ! ! D27 D(13,1,4,10) -36.731 estimate D2E/DX2 ! ! D28 D(13,1,4,16) 11.7288 estimate D2E/DX2 ! ! D29 D(2,1,9,5) -140.8061 estimate D2E/DX2 ! ! D30 D(2,1,9,7) 138.3712 estimate D2E/DX2 ! ! D31 D(2,1,9,10) 175.0719 estimate D2E/DX2 ! ! D32 D(13,1,9,5) -95.5496 estimate D2E/DX2 ! ! D33 D(13,1,9,7) -176.3723 estimate D2E/DX2 ! ! D34 D(13,1,9,10) -139.6716 estimate D2E/DX2 ! ! D35 D(15,1,9,5) -175.2989 estimate D2E/DX2 ! ! D36 D(15,1,9,7) 103.8784 estimate D2E/DX2 ! ! D37 D(15,1,9,10) 140.5791 estimate D2E/DX2 ! ! D38 D(2,1,11,5) -142.5532 estimate D2E/DX2 ! ! D39 D(2,1,11,6) -85.8213 estimate D2E/DX2 ! ! D40 D(2,1,11,14) -122.118 estimate D2E/DX2 ! ! D41 D(4,1,11,5) 92.8922 estimate D2E/DX2 ! ! D42 D(4,1,11,6) 149.6241 estimate D2E/DX2 ! ! D43 D(4,1,11,14) 113.3273 estimate D2E/DX2 ! ! D44 D(12,1,11,5) 124.8426 estimate D2E/DX2 ! ! D45 D(12,1,11,6) -178.4255 estimate D2E/DX2 ! ! D46 D(12,1,11,14) 145.2777 estimate D2E/DX2 ! ! D47 D(15,1,11,5) 150.6293 estimate D2E/DX2 ! ! D48 D(15,1,11,6) -152.6388 estimate D2E/DX2 ! ! D49 D(15,1,11,14) 171.0644 estimate D2E/DX2 ! ! D50 D(2,1,12,7) 145.3638 estimate D2E/DX2 ! ! D51 D(2,1,12,8) 86.5917 estimate D2E/DX2 ! ! D52 D(2,1,12,16) 114.8854 estimate D2E/DX2 ! ! D53 D(3,1,12,7) -88.4133 estimate D2E/DX2 ! ! D54 D(3,1,12,8) -147.1854 estimate D2E/DX2 ! ! D55 D(3,1,12,16) -118.8917 estimate D2E/DX2 ! ! D56 D(11,1,12,7) -113.3647 estimate D2E/DX2 ! ! D57 D(11,1,12,8) -172.1368 estimate D2E/DX2 ! ! D58 D(11,1,12,16) -143.8431 estimate D2E/DX2 ! ! D59 D(13,1,12,7) -140.5513 estimate D2E/DX2 ! ! D60 D(13,1,12,8) 160.6766 estimate D2E/DX2 ! ! D61 D(13,1,12,16) -171.0297 estimate D2E/DX2 ! ! D62 D(6,3,9,4) 142.8102 estimate D2E/DX2 ! ! D63 D(6,3,9,7) 170.6403 estimate D2E/DX2 ! ! D64 D(6,3,9,10) -124.4028 estimate D2E/DX2 ! ! D65 D(6,3,9,12) 109.3719 estimate D2E/DX2 ! ! D66 D(13,3,9,4) 122.6437 estimate D2E/DX2 ! ! D67 D(13,3,9,7) 150.4739 estimate D2E/DX2 ! ! D68 D(13,3,9,10) -144.5693 estimate D2E/DX2 ! ! D69 D(13,3,9,12) 89.2055 estimate D2E/DX2 ! ! D70 D(14,3,9,4) -178.6352 estimate D2E/DX2 ! ! D71 D(14,3,9,7) -150.805 estimate D2E/DX2 ! ! D72 D(14,3,9,10) -85.8481 estimate D2E/DX2 ! ! D73 D(14,3,9,12) 147.9266 estimate D2E/DX2 ! ! D74 D(11,3,13,1) -106.7793 estimate D2E/DX2 ! ! D75 D(8,4,9,3) -145.9977 estimate D2E/DX2 ! ! D76 D(8,4,9,5) -171.3565 estimate D2E/DX2 ! ! D77 D(8,4,9,11) -121.9227 estimate D2E/DX2 ! ! D78 D(15,4,9,3) -117.0535 estimate D2E/DX2 ! ! D79 D(15,4,9,5) -142.4123 estimate D2E/DX2 ! ! D80 D(15,4,9,11) -92.9785 estimate D2E/DX2 ! ! D81 D(16,4,9,3) -172.8266 estimate D2E/DX2 ! ! D82 D(16,4,9,5) 161.8146 estimate D2E/DX2 ! ! D83 D(16,4,9,11) -148.7516 estimate D2E/DX2 ! ! D84 D(12,4,15,1) 117.7162 estimate D2E/DX2 ! ! D85 D(3,5,9,11) -59.8343 estimate D2E/DX2 ! ! D86 D(4,7,9,12) 55.1614 estimate D2E/DX2 ! ! D87 D(4,9,11,6) -21.162 estimate D2E/DX2 ! ! D88 D(4,9,11,13) 72.7594 estimate D2E/DX2 ! ! D89 D(4,9,11,14) -114.3577 estimate D2E/DX2 ! ! D90 D(7,9,11,6) 2.8679 estimate D2E/DX2 ! ! D91 D(7,9,11,13) 96.7894 estimate D2E/DX2 ! ! D92 D(7,9,11,14) -90.3277 estimate D2E/DX2 ! ! D93 D(10,9,11,6) 88.7238 estimate D2E/DX2 ! ! D94 D(10,9,11,13) -177.3548 estimate D2E/DX2 ! ! D95 D(10,9,11,14) -4.4719 estimate D2E/DX2 ! ! D96 D(12,9,11,6) -89.2424 estimate D2E/DX2 ! ! D97 D(12,9,11,13) 4.679 estimate D2E/DX2 ! ! D98 D(12,9,11,14) 177.5619 estimate D2E/DX2 ! ! D99 D(3,9,12,8) 31.9376 estimate D2E/DX2 ! ! D100 D(3,9,12,15) -63.2201 estimate D2E/DX2 ! ! D101 D(3,9,12,16) 116.7799 estimate D2E/DX2 ! ! D102 D(5,9,12,8) 11.7492 estimate D2E/DX2 ! ! D103 D(5,9,12,15) -83.4084 estimate D2E/DX2 ! ! D104 D(5,9,12,16) 96.5916 estimate D2E/DX2 ! ! D105 D(10,9,12,8) -84.8424 estimate D2E/DX2 ! ! D106 D(10,9,12,15) 180.0 estimate D2E/DX2 ! ! D107 D(10,9,12,16) 0.0 estimate D2E/DX2 ! ! D108 D(11,9,12,8) 93.1214 estimate D2E/DX2 ! ! D109 D(11,9,12,15) -2.0362 estimate D2E/DX2 ! ! D110 D(11,9,12,16) 177.9638 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.449013 0.241195 0.056204 2 1 0 -2.188080 -0.726260 -0.334891 3 6 0 -1.895953 1.358599 -0.555024 4 6 0 -3.316758 0.290543 1.139094 5 1 0 -2.120568 2.349662 -0.207485 6 1 0 -1.229749 1.266646 -1.390119 7 1 0 -3.612352 1.228249 1.571265 8 1 0 -3.717117 -0.603174 1.575730 9 6 0 -4.569009 1.319757 -0.710744 10 1 0 -4.832467 2.247427 -0.234270 11 6 0 -3.708514 1.374475 -1.801767 12 6 0 -5.078089 0.145970 -0.171178 13 1 0 -3.446211 0.480737 -2.341207 14 1 0 -3.375000 2.308553 -2.202932 15 1 0 -4.848836 -0.809450 -0.604831 16 1 0 -5.713707 0.157324 0.692262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 C 1.388549 2.116704 2.455497 0.000000 5 H 2.150126 3.079300 1.073983 2.735712 0.000000 6 H 2.151745 2.450220 1.072226 3.421302 1.834422 7 H 2.150126 3.079300 2.735712 1.073983 2.578166 8 H 2.151745 2.450220 3.421302 1.072226 3.801062 9 C 2.499178 3.161688 2.677870 2.459535 2.703486 10 H 3.128929 3.980668 3.084803 2.830706 2.713957 11 C 2.514503 2.979351 2.200000 3.158646 2.452406 12 C 2.640608 3.023200 3.426922 2.200000 3.688429 13 H 2.607559 2.658013 2.522775 3.487897 3.130971 14 H 3.199238 3.756121 2.409480 3.904472 2.357350 15 H 2.701847 2.675708 3.663665 2.568759 4.193009 16 H 3.327135 3.777010 4.192139 2.441878 4.304246 6 7 8 9 10 6 H 0.000000 7 H 3.801062 0.000000 8 H 4.298778 1.834422 0.000000 9 C 3.408083 2.476112 3.106662 0.000000 10 H 3.908644 2.405693 3.556126 1.075644 0.000000 11 C 2.515027 3.377569 3.913906 1.390603 2.117159 12 C 4.189445 2.521075 2.337766 1.388549 2.116704 13 H 2.536715 3.986705 4.073162 2.150126 3.079300 14 H 2.519591 3.932933 4.782624 2.151745 2.450220 15 H 4.245544 3.227461 2.465398 2.150126 3.079300 16 H 5.066832 2.516985 2.311979 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 C 2.458410 0.000000 13 H 1.076368 2.735712 0.000000 14 H 1.069892 3.421302 1.834422 0.000000 15 H 2.739073 1.073983 2.578166 3.801062 0.000000 16 H 3.423804 1.072226 3.801062 4.298778 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654637 -0.993971 0.393876 2 1 0 -0.716408 -1.187960 1.450078 3 6 0 -1.686067 -0.274520 -0.194861 4 6 0 0.451289 -1.479470 -0.291168 5 1 0 -1.677879 -0.051049 -1.245306 6 1 0 -2.519763 0.078922 0.379331 7 1 0 0.566252 -1.316194 -1.346424 8 1 0 1.222051 -2.030554 0.210728 9 6 0 0.677908 0.967373 -0.395645 10 1 0 0.781045 1.077165 -1.460689 11 6 0 -0.455907 1.505413 0.203317 12 6 0 1.664477 0.263845 0.282438 13 1 0 -0.588247 1.460888 1.270590 14 1 0 -1.167784 2.072844 -0.358751 15 1 0 1.614060 0.122564 1.345894 16 1 0 2.504295 -0.158648 -0.233190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088882 4.0180048 2.5378661 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 232.3668884331 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) = -231.561607513 A.U. after 13 cycles Convg = 0.7814D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17971 -11.17457 -11.16670 -11.16132 -11.15323 Alpha occ. eigenvalues -- -11.15192 -1.10213 -1.02434 -0.95268 -0.87173 Alpha occ. eigenvalues -- -0.76007 -0.75933 -0.65196 -0.63778 -0.61396 Alpha occ. eigenvalues -- -0.58196 -0.54334 -0.51665 -0.50320 -0.49649 Alpha occ. eigenvalues -- -0.49167 -0.28971 -0.27110 Alpha virt. eigenvalues -- 0.13368 0.20015 0.26700 0.27221 0.27831 Alpha virt. eigenvalues -- 0.29819 0.32747 0.33706 0.36800 0.37575 Alpha virt. eigenvalues -- 0.38223 0.38806 0.43122 0.52732 0.55389 Alpha virt. eigenvalues -- 0.57692 0.61364 0.88201 0.88984 0.91327 Alpha virt. eigenvalues -- 0.95174 0.95917 1.00540 1.04711 1.05639 Alpha virt. eigenvalues -- 1.06316 1.09127 1.12127 1.14168 1.18859 Alpha virt. eigenvalues -- 1.22232 1.29502 1.30183 1.32673 1.35093 Alpha virt. eigenvalues -- 1.35492 1.37764 1.41613 1.42101 1.42933 Alpha virt. eigenvalues -- 1.48239 1.56737 1.59662 1.64338 1.73831 Alpha virt. eigenvalues -- 1.81440 1.84339 2.13355 2.21548 2.25556 Alpha virt. eigenvalues -- 2.73310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372239 0.405289 0.460689 0.473716 -0.050893 -0.046052 2 H 0.405289 0.452907 -0.038710 -0.038318 0.001841 -0.001345 3 C 0.460689 -0.038710 5.328055 -0.094940 0.397928 0.391356 4 C 0.473716 -0.038318 -0.094940 5.393363 0.001956 0.002390 5 H -0.050893 0.001841 0.397928 0.001956 0.459630 -0.020635 6 H -0.046052 -0.001345 0.391356 0.002390 -0.020635 0.451866 7 H -0.051093 0.001861 0.001701 0.399766 0.001389 0.000012 8 H -0.045550 -0.001331 0.002378 0.393168 0.000006 -0.000044 9 C -0.132529 0.001127 -0.050591 -0.090390 -0.002077 0.000857 10 H 0.001069 0.000008 0.000699 -0.000157 0.000569 0.000000 11 C -0.078418 0.000733 0.049059 -0.025917 -0.012560 -0.004862 12 C -0.056185 0.000372 -0.010147 0.040500 0.000268 0.000015 13 H -0.003685 0.000432 -0.011214 0.000652 0.000701 -0.000293 14 H 0.000378 -0.000003 -0.008526 0.000237 -0.000806 -0.000698 15 H -0.001456 0.000668 0.000246 -0.009053 0.000007 0.000000 16 H 0.000941 0.000006 0.000024 -0.006884 0.000000 0.000000 7 8 9 10 11 12 1 C -0.051093 -0.045550 -0.132529 0.001069 -0.078418 -0.056185 2 H 0.001861 -0.001331 0.001127 0.000008 0.000733 0.000372 3 C 0.001701 0.002378 -0.050591 0.000699 0.049059 -0.010147 4 C 0.399766 0.393168 -0.090390 -0.000157 -0.025917 0.040500 5 H 0.001389 0.000006 -0.002077 0.000569 -0.012560 0.000268 6 H 0.000012 -0.000044 0.000857 0.000000 -0.004862 0.000015 7 H 0.464074 -0.020187 -0.004666 0.000664 0.000790 -0.012416 8 H -0.020187 0.453791 -0.000094 0.000030 0.000208 -0.008694 9 C -0.004666 -0.000094 5.384938 0.405362 0.468507 0.466197 10 H 0.000664 0.000030 0.405362 0.454939 -0.038011 -0.040291 11 C 0.000790 0.000208 0.468507 -0.038011 5.378996 -0.093622 12 C -0.012416 -0.008694 0.466197 -0.040291 -0.093622 5.338512 13 H 0.000005 -0.000005 -0.052115 0.001890 0.400396 0.001658 14 H -0.000009 0.000000 -0.045904 -0.001364 0.394730 0.002381 15 H 0.000599 -0.000436 -0.049343 0.001851 0.001702 0.395388 16 H -0.000065 -0.001412 -0.046235 -0.001247 0.002392 0.390277 13 14 15 16 1 C -0.003685 0.000378 -0.001456 0.000941 2 H 0.000432 -0.000003 0.000668 0.000006 3 C -0.011214 -0.008526 0.000246 0.000024 4 C 0.000652 0.000237 -0.009053 -0.006884 5 H 0.000701 -0.000806 0.000007 0.000000 6 H -0.000293 -0.000698 0.000000 0.000000 7 H 0.000005 -0.000009 0.000599 -0.000065 8 H -0.000005 0.000000 -0.000436 -0.001412 9 C -0.052115 -0.045904 -0.049343 -0.046235 10 H 0.001890 -0.001364 0.001851 -0.001247 11 C 0.400396 0.394730 0.001702 0.002392 12 C 0.001658 0.002381 0.395388 0.390277 13 H 0.466286 -0.020066 0.001457 0.000012 14 H -0.020066 0.455065 0.000005 -0.000045 15 H 0.001457 0.000005 0.454925 -0.020461 16 H 0.000012 -0.000045 -0.020461 0.451491 Mulliken atomic charges: 1 1 C -0.248461 2 H 0.214465 3 C -0.418008 4 C -0.440090 5 H 0.222677 6 H 0.227433 7 H 0.217576 8 H 0.228173 9 C -0.253044 10 H 0.213989 11 C -0.444123 12 C -0.414210 13 H 0.213890 14 H 0.224624 15 H 0.223903 16 H 0.231206 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033996 3 C 0.032102 4 C 0.005659 9 C -0.039055 11 C -0.005609 12 C 0.040899 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 562.6975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1575 Y= -0.0485 Z= 0.0392 Tot= 0.1693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5208 YY= -44.8584 ZZ= -35.8998 XY= -5.2159 XZ= -0.3378 YZ= -1.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9055 YY= -5.4321 ZZ= 3.5265 XY= -5.2159 XZ= -0.3378 YZ= -1.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3252 YYY= 0.2985 ZZZ= 0.1550 XYY= 0.0308 XXY= -0.4518 XXZ= 0.3889 XZZ= 0.0765 YZZ= 0.2289 YYZ= 0.3542 XYZ= 0.3241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.1279 YYYY= -351.5733 ZZZZ= -91.9219 XXXY= -22.0558 XXXZ= -5.3263 YYYX= -22.0844 YYYZ= -6.2804 ZZZX= -0.5127 ZZZY= -1.9467 XXYY= -117.8998 XXZZ= -73.2244 YYZZ= -68.8339 XXYZ= -1.8494 YYXZ= 0.7520 ZZXY= -2.4903 N-N= 2.323668884331D+02 E-N=-1.002960294849D+03 KE= 2.312143924919D+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 0.065446966 -0.003808588 0.057867643 2 1 -0.000605334 0.000318571 -0.000431258 3 6 -0.042667641 -0.021553043 -0.011989922 4 6 -0.003150590 -0.013513656 -0.034965955 5 1 0.010911974 -0.002211542 0.007003271 6 1 0.005697265 -0.000371083 0.005161178 7 1 0.007855456 -0.003491471 0.006530283 8 1 0.012124740 -0.000525320 0.008952411 9 6 -0.063103700 0.005232793 -0.056903878 10 1 -0.000274154 -0.000498878 0.000049562 11 6 0.003277293 0.001367157 0.029149613 12 6 0.035092227 0.029883464 0.010100283 13 1 -0.006966380 0.004660262 -0.003737370 14 1 -0.008477059 0.001622029 -0.006428085 15 1 -0.006494181 0.001817499 -0.003274198 16 1 -0.008666881 0.001071807 -0.007083578 ------------------------------------------------------------------- Cartesian Forces: Max 0.065446966 RMS 0.021788110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014824235 RMS 0.003753381 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 --- 0.02055 0.02124 0.02667 0.03166 0.03560 Eigenvalues --- 0.03878 0.03972 0.04149 0.04385 0.04548 Eigenvalues --- 0.04690 0.04877 0.04994 0.05112 0.05550 Eigenvalues --- 0.05708 0.05909 0.06215 0.06550 0.06781 Eigenvalues --- 0.07676 0.08210 0.09083 0.09633 0.09728 Eigenvalues --- 0.10318 0.24316 0.24714 0.25132 0.26106 Eigenvalues --- 0.26991 0.28101 0.28882 0.29659 0.31151 Eigenvalues --- 0.31318 0.32135 0.32623 0.32987 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57590494D-02 EMin= 2.05477548D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.01252198 RMS(Int)= 0.00031696 Iteration 2 RMS(Cart)= 0.00016620 RMS(Int)= 0.00025253 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025253 Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00004621 Iteration 2 RMS(Cart)= 0.00000866 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00005673 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00006435 Iteration 5 RMS(Cart)= 0.00000457 RMS(Int)= 0.00007137 Iteration 6 RMS(Cart)= 0.00000369 RMS(Int)= 0.00007745 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00008257 Iteration 8 RMS(Cart)= 0.00000241 RMS(Int)= 0.00008682 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00009031 Iteration 10 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009317 Iteration 11 RMS(Cart)= 0.00000127 RMS(Int)= 0.00009551 Iteration 12 RMS(Cart)= 0.00000103 RMS(Int)= 0.00009741 Iteration 13 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00028 0.00000 -0.00050 -0.00050 2.03217 R2 2.62398 -0.01449 0.00000 -0.02383 -0.02313 2.60085 R3 2.62398 -0.01466 0.00000 -0.02620 -0.02611 2.59786 R4 4.72276 0.01482 0.00000 0.12922 0.12867 4.85143 R5 4.75172 0.00510 0.00000 0.08463 0.08414 4.83586 R6 4.99003 -0.00146 0.00000 0.03067 0.03051 5.02054 R7 4.92757 0.00466 0.00000 0.08183 0.08143 5.00900 R8 5.10575 0.00036 0.00000 0.03385 0.03349 5.13924 R9 2.02953 -0.00044 0.00000 0.00202 0.00216 2.03169 R10 2.02621 -0.00196 0.00000 -0.00173 -0.00171 2.02451 R11 5.06044 -0.00254 0.00000 0.02188 0.02167 5.08211 R12 4.15740 0.00080 0.00000 0.00000 0.00003 4.15743 R13 4.76735 -0.00277 0.00000 -0.01091 -0.01109 4.75626 R14 4.55326 0.00532 0.00000 0.04056 0.04058 4.59384 R15 2.02953 0.00024 0.00000 0.00195 0.00175 2.03129 R16 2.02621 -0.00341 0.00000 -0.00525 -0.00522 2.02099 R17 4.64785 0.00558 0.00000 0.08608 0.08576 4.73361 R18 5.34926 0.00563 0.00000 0.07984 0.07954 5.42880 R19 4.15740 0.00047 0.00000 0.00000 0.00004 4.15744 R20 4.85425 -0.00256 0.00000 -0.01403 -0.01445 4.83980 R21 4.61448 0.00371 0.00000 0.02986 0.02946 4.64394 R22 5.10885 0.00040 0.00000 0.03922 0.03895 5.14780 R23 4.63438 -0.00014 0.00000 0.00660 0.00622 4.64059 R24 4.75271 0.00240 0.00000 0.01863 0.01841 4.77112 R25 4.67917 0.00502 0.00000 0.08068 0.08054 4.75971 R26 4.76414 -0.00353 0.00000 -0.01493 -0.01520 4.74895 R27 4.41774 0.00705 0.00000 0.05259 0.05226 4.47000 R28 2.03267 -0.00246 0.00000 -0.00317 -0.00317 2.02950 R29 2.62786 -0.01411 0.00000 -0.02493 -0.02492 2.60294 R30 2.62398 -0.01462 0.00000 -0.02359 -0.02296 2.60101 R31 2.03404 -0.00145 0.00000 -0.00219 -0.00241 2.03163 R32 2.02180 -0.00182 0.00000 -0.00210 -0.00214 2.01966 R33 2.02953 0.00120 0.00000 0.00439 0.00450 2.03404 R34 2.02621 -0.00168 0.00000 -0.00138 -0.00133 2.02489 A1 2.05682 0.00153 0.00000 0.00184 0.00158 2.05840 A2 2.05682 0.00111 0.00000 -0.00056 -0.00071 2.05611 A3 2.07414 -0.00068 0.00000 -0.00779 -0.00762 2.06652 A4 1.83197 0.00118 0.00000 0.00286 0.00276 1.83473 A5 1.74953 0.00188 0.00000 0.00780 0.00777 1.75729 A6 1.41122 0.00197 0.00000 0.01074 0.01052 1.42175 A7 1.34566 0.00157 0.00000 0.00941 0.00934 1.35500 A8 2.16954 -0.00264 0.00000 -0.00128 -0.00246 2.16708 A9 1.96891 -0.00757 0.00000 -0.04516 -0.04533 1.92358 A10 2.16398 -0.00631 0.00000 -0.04477 -0.04481 2.11918 A11 1.82059 -0.00554 0.00000 -0.02468 -0.02462 1.79598 A12 2.06550 -0.00524 0.00000 -0.02962 -0.02949 2.03601 A13 0.86821 -0.00419 0.00000 -0.02396 -0.02342 0.84479 A14 0.84902 -0.00275 0.00000 -0.01465 -0.01446 0.83456 A15 0.99312 -0.00704 0.00000 -0.02255 -0.02235 0.97076 A16 1.10356 -0.00540 0.00000 -0.01844 -0.01823 1.08533 A17 1.09661 -0.00591 0.00000 -0.02034 -0.02015 1.07647 A18 1.01350 -0.00466 0.00000 -0.01384 -0.01369 0.99980 A19 2.11396 0.00459 0.00000 0.01276 0.01214 2.12611 A20 2.11917 -0.00170 0.00000 -0.00008 -0.00086 2.11831 A21 1.95394 0.00414 0.00000 0.03763 0.03778 1.99171 A22 2.05005 -0.00289 0.00000 -0.01267 -0.01310 2.03695 A23 2.00612 -0.00079 0.00000 0.00254 0.00216 2.00828 A24 1.29649 -0.00086 0.00000 0.00230 0.00211 1.29859 A25 2.18178 -0.00142 0.00000 0.00237 0.00226 2.18405 A26 1.36998 0.00075 0.00000 0.00883 0.00879 1.37877 A27 1.45306 0.00181 0.00000 0.01061 0.01048 1.46355 A28 0.85048 -0.00188 0.00000 -0.00549 -0.00555 0.84493 A29 0.86742 -0.00377 0.00000 -0.01175 -0.01174 0.85568 A30 0.76084 -0.00125 0.00000 -0.00464 -0.00477 0.75607 A31 2.11396 0.00302 0.00000 0.00494 0.00461 2.11858 A32 2.11917 -0.00059 0.00000 0.00590 0.00536 2.12454 A33 1.55162 0.00474 0.00000 0.01721 0.01725 1.56887 A34 2.05871 0.00205 0.00000 0.01720 0.01733 2.07604 A35 2.05005 -0.00243 0.00000 -0.01084 -0.01096 2.03909 A36 0.98156 0.00094 0.00000 0.00792 0.00782 0.98938 A37 2.07478 -0.00177 0.00000 -0.00648 -0.00658 2.06819 A38 1.42134 -0.00241 0.00000 -0.00826 -0.00824 1.41310 A39 2.05439 -0.00007 0.00000 0.01337 0.01334 2.06773 A40 2.18200 -0.00072 0.00000 0.00807 0.00808 2.19008 A41 1.26279 0.00239 0.00000 0.02181 0.02179 1.28457 A42 1.22656 0.00402 0.00000 0.02608 0.02599 1.25255 A43 0.88269 -0.00189 0.00000 -0.00755 -0.00760 0.87508 A44 0.90896 -0.00472 0.00000 -0.01622 -0.01605 0.89291 A45 0.83360 -0.00420 0.00000 -0.01892 -0.01894 0.81466 A46 1.21033 -0.00253 0.00000 -0.01312 -0.01309 1.19724 A47 0.95616 -0.00468 0.00000 -0.01770 -0.01758 0.93857 A48 0.74801 -0.00098 0.00000 -0.00401 -0.00404 0.74397 A49 0.84868 -0.00301 0.00000 -0.01515 -0.01499 0.83370 A50 0.89373 -0.00432 0.00000 -0.02539 -0.02486 0.86887 A51 2.03089 -0.00162 0.00000 -0.01340 -0.01314 2.01775 A52 0.99334 -0.00704 0.00000 -0.02182 -0.02169 0.97165 A53 1.11663 -0.00594 0.00000 -0.02065 -0.02055 1.09608 A54 1.77851 0.00058 0.00000 0.00138 0.00135 1.77986 A55 1.93439 -0.00696 0.00000 -0.03999 -0.04025 1.89414 A56 1.11330 -0.00576 0.00000 -0.01984 -0.01958 1.09372 A57 1.86658 -0.00591 0.00000 -0.02631 -0.02624 1.84035 A58 1.03865 -0.00504 0.00000 -0.01629 -0.01614 1.02251 A59 1.38047 0.00071 0.00000 0.00378 0.00373 1.38420 A60 2.19166 -0.00647 0.00000 -0.04466 -0.04471 2.14695 A61 1.28519 0.00144 0.00000 0.00851 0.00833 1.29352 A62 2.07767 -0.00515 0.00000 -0.02841 -0.02837 2.04930 A63 2.05461 0.00121 0.00000 0.00150 0.00136 2.05597 A64 2.05682 0.00123 0.00000 -0.00275 -0.00327 2.05355 A65 2.17123 -0.00264 0.00000 -0.00062 -0.00165 2.16958 A66 0.89507 -0.00250 0.00000 -0.01108 -0.01102 0.88404 A67 0.88416 -0.00462 0.00000 -0.01566 -0.01554 0.86862 A68 2.11110 -0.00106 0.00000 0.00698 0.00711 2.11821 A69 0.75609 -0.00138 0.00000 -0.00522 -0.00525 0.75084 A70 2.09230 -0.00211 0.00000 -0.00718 -0.00725 2.08505 A71 1.26059 0.00167 0.00000 0.01784 0.01790 1.27849 A72 2.07119 0.00159 0.00000 0.01441 0.01447 2.08566 A73 1.37581 -0.00168 0.00000 -0.00471 -0.00473 1.37109 A74 1.36083 0.00299 0.00000 0.02034 0.02039 1.38122 A75 2.10752 0.00300 0.00000 0.00559 0.00546 2.11298 A76 2.11932 -0.00149 0.00000 -0.00205 -0.00247 2.11686 A77 2.04997 -0.00198 0.00000 -0.00771 -0.00785 2.04211 A78 0.85813 -0.00174 0.00000 -0.00568 -0.00579 0.85235 A79 0.88613 -0.00433 0.00000 -0.01295 -0.01291 0.87322 A80 2.11822 -0.00115 0.00000 0.00626 0.00607 2.12429 A81 0.77078 -0.00134 0.00000 -0.00533 -0.00545 0.76533 A82 2.13752 -0.00171 0.00000 -0.00759 -0.00797 2.12954 A83 1.35261 0.00116 0.00000 0.01282 0.01276 1.36536 A84 1.92604 0.00364 0.00000 0.03575 0.03597 1.96201 A85 1.46297 -0.00245 0.00000 -0.00961 -0.00975 1.45321 A86 1.31476 0.00258 0.00000 0.01620 0.01598 1.33075 A87 2.11396 0.00449 0.00000 0.01058 0.01020 2.12416 A88 2.11917 -0.00082 0.00000 0.00564 0.00489 2.12406 A89 2.05005 -0.00367 0.00000 -0.01622 -0.01646 2.03359 D1 3.14159 0.00238 0.00000 0.01721 0.01754 -3.12405 D2 0.00000 -0.00470 0.00000 -0.04927 -0.04950 -0.04950 D3 1.66877 -0.00050 0.00000 -0.01134 -0.01147 1.65730 D4 0.00000 0.00874 0.00000 0.07897 0.07960 0.07960 D5 3.14159 0.00166 0.00000 0.01250 0.01256 -3.12903 D6 -1.47283 0.00585 0.00000 0.05043 0.05059 -1.42223 D7 1.11486 0.00476 0.00000 0.04127 0.04124 1.15610 D8 -2.02674 -0.00232 0.00000 -0.02520 -0.02580 -2.05253 D9 -0.35797 0.00187 0.00000 0.01273 0.01223 -0.34574 D10 1.51910 0.00277 0.00000 0.02862 0.02929 1.54839 D11 -1.62249 -0.00431 0.00000 -0.03785 -0.03775 -1.66024 D12 0.04628 -0.00011 0.00000 0.00008 0.00027 0.04655 D13 -3.14159 -0.00135 0.00000 -0.00726 -0.00735 3.13425 D14 0.00000 0.00461 0.00000 0.04144 0.04172 0.04172 D15 -2.29276 0.00207 0.00000 0.01438 0.01422 -2.27854 D16 -1.44698 -0.00130 0.00000 -0.00353 -0.00361 -1.45058 D17 0.00000 -0.00771 0.00000 -0.06902 -0.06933 -0.06933 D18 3.14159 -0.00174 0.00000 -0.02032 -0.02027 3.12132 D19 0.84883 -0.00429 0.00000 -0.04739 -0.04776 0.80107 D20 1.69462 -0.00765 0.00000 -0.06529 -0.06559 1.62902 D21 -1.11946 -0.00320 0.00000 -0.02152 -0.02152 -1.14097 D22 2.02213 0.00276 0.00000 0.02718 0.02755 2.04968 D23 -0.27062 0.00021 0.00000 0.00011 0.00005 -0.27057 D24 0.57516 -0.00315 0.00000 -0.01779 -0.01778 0.55738 D25 -1.48991 -0.00120 0.00000 -0.01090 -0.01128 -1.50119 D26 1.65168 0.00476 0.00000 0.03780 0.03778 1.68946 D27 -0.64108 0.00221 0.00000 0.01073 0.01029 -0.63079 D28 0.20471 -0.00115 0.00000 -0.00717 -0.00754 0.19717 D29 -2.45753 -0.00050 0.00000 0.00713 0.00701 -2.45052 D30 2.41503 0.00171 0.00000 0.00191 0.00174 2.41677 D31 3.05558 0.00003 0.00000 -0.00004 -0.00002 3.05556 D32 -1.66766 -0.00199 0.00000 0.00434 0.00436 -1.66330 D33 -3.07828 0.00022 0.00000 -0.00089 -0.00091 -3.07918 D34 -2.43773 -0.00146 0.00000 -0.00284 -0.00267 -2.44040 D35 -3.05954 -0.00001 0.00000 -0.00286 -0.00288 -3.06242 D36 1.81302 0.00220 0.00000 -0.00808 -0.00815 1.80487 D37 2.45357 0.00052 0.00000 -0.01003 -0.00991 2.44366 D38 -2.48802 -0.00065 0.00000 -0.00053 -0.00044 -2.48847 D39 -1.49786 0.00056 0.00000 0.00400 0.00410 -1.49376 D40 -2.13136 0.00062 0.00000 0.00205 0.00210 -2.12926 D41 1.62128 0.00026 0.00000 0.01105 0.01111 1.63239 D42 2.61143 0.00147 0.00000 0.01558 0.01566 2.62709 D43 1.97794 0.00153 0.00000 0.01362 0.01366 1.99159 D44 2.17891 -0.00051 0.00000 -0.00283 -0.00284 2.17607 D45 -3.11411 0.00070 0.00000 0.00170 0.00170 -3.11241 D46 2.53557 0.00076 0.00000 -0.00026 -0.00030 2.53528 D47 2.62898 0.00093 0.00000 -0.00086 -0.00078 2.62820 D48 -2.66405 0.00215 0.00000 0.00367 0.00377 -2.66028 D49 2.98564 0.00221 0.00000 0.00171 0.00177 2.98740 D50 2.53708 0.00038 0.00000 -0.00128 -0.00135 2.53573 D51 1.51131 -0.00073 0.00000 -0.00300 -0.00294 1.50837 D52 2.00513 -0.00160 0.00000 -0.00716 -0.00728 1.99784 D53 -1.54310 -0.00057 0.00000 -0.01798 -0.01784 -1.56095 D54 -2.56887 -0.00168 0.00000 -0.01971 -0.01944 -2.58831 D55 -2.07505 -0.00256 0.00000 -0.02387 -0.02378 -2.09883 D56 -1.97859 0.00023 0.00000 -0.00399 -0.00429 -1.98288 D57 -3.00435 -0.00088 0.00000 -0.00571 -0.00589 -3.01024 D58 -2.51054 -0.00175 0.00000 -0.00988 -0.01023 -2.52076 D59 -2.45308 -0.00038 0.00000 -0.00004 -0.00047 -2.45355 D60 2.80434 -0.00149 0.00000 -0.00176 -0.00206 2.80227 D61 -2.98503 -0.00237 0.00000 -0.00593 -0.00640 -2.99144 D62 2.49251 0.00107 0.00000 0.00671 0.00692 2.49942 D63 2.97823 0.00199 0.00000 0.00322 0.00360 2.98183 D64 -2.17124 0.00063 0.00000 0.00308 0.00321 -2.16803 D65 1.90890 0.00256 0.00000 0.02710 0.02702 1.93592 D66 2.14054 -0.00042 0.00000 0.00076 0.00095 2.14148 D67 2.62626 0.00050 0.00000 -0.00272 -0.00237 2.62389 D68 -2.52321 -0.00086 0.00000 -0.00287 -0.00276 -2.52597 D69 1.55693 0.00106 0.00000 0.02116 0.02105 1.57798 D70 -3.11777 0.00061 0.00000 0.00276 0.00281 -3.11496 D71 -2.63204 0.00153 0.00000 -0.00072 -0.00051 -2.63255 D72 -1.49833 0.00017 0.00000 -0.00087 -0.00090 -1.49923 D73 2.58181 0.00210 0.00000 0.02316 0.02292 2.60472 D74 -1.86365 -0.00177 0.00000 -0.01347 -0.01327 -1.87692 D75 -2.54814 -0.00158 0.00000 -0.00742 -0.00752 -2.55567 D76 -2.99074 -0.00275 0.00000 -0.00951 -0.00968 -3.00042 D77 -2.12795 -0.00167 0.00000 -0.01502 -0.01509 -2.14304 D78 -2.04297 0.00060 0.00000 0.00053 0.00035 -2.04262 D79 -2.48556 -0.00057 0.00000 -0.00156 -0.00181 -2.48737 D80 -1.62278 0.00051 0.00000 -0.00707 -0.00722 -1.63000 D81 -3.01639 -0.00099 0.00000 -0.00448 -0.00463 -3.02102 D82 2.82420 -0.00217 0.00000 -0.00656 -0.00678 2.81742 D83 -2.59621 -0.00108 0.00000 -0.01207 -0.01219 -2.60840 D84 2.05454 -0.00100 0.00000 -0.00437 -0.00469 2.04985 D85 -1.04431 -0.00130 0.00000 -0.00059 -0.00101 -1.04531 D86 0.96275 0.00019 0.00000 -0.00441 -0.00420 0.95855 D87 -0.36935 0.00183 0.00000 0.01004 0.01000 -0.35935 D88 1.26989 0.00241 0.00000 0.01633 0.01634 1.28623 D89 -1.99592 -0.00224 0.00000 -0.02463 -0.02480 -2.02072 D90 0.05005 -0.00020 0.00000 -0.00311 -0.00268 0.04738 D91 1.68929 0.00039 0.00000 0.00317 0.00366 1.69296 D92 -1.57652 -0.00426 0.00000 -0.03779 -0.03748 -1.61400 D93 1.54852 -0.00029 0.00000 -0.00559 -0.00556 1.54296 D94 -3.09543 0.00030 0.00000 0.00070 0.00078 -3.09464 D95 -0.07805 -0.00435 0.00000 -0.04026 -0.04036 -0.11841 D96 -1.55757 0.00674 0.00000 0.05816 0.05849 -1.49909 D97 0.08166 0.00732 0.00000 0.06445 0.06483 0.14650 D98 3.09904 0.00267 0.00000 0.02349 0.02369 3.12273 D99 0.55742 -0.00293 0.00000 -0.01669 -0.01632 0.54109 D100 -1.10340 -0.00413 0.00000 -0.03212 -0.03215 -1.13554 D101 2.03819 0.00205 0.00000 0.02551 0.02615 2.06434 D102 0.20506 -0.00114 0.00000 -0.00966 -0.00960 0.19547 D103 -1.45575 -0.00234 0.00000 -0.02509 -0.02542 -1.48117 D104 1.68584 0.00385 0.00000 0.03253 0.03287 1.71871 D105 -1.48078 0.00091 0.00000 0.01473 0.01459 -1.46619 D106 3.14159 -0.00029 0.00000 -0.00070 -0.00124 3.14036 D107 0.00000 0.00589 0.00000 0.05693 0.05706 0.05706 D108 1.62528 -0.00612 0.00000 -0.04901 -0.04929 1.57598 D109 -0.03554 -0.00732 0.00000 -0.06444 -0.06512 -0.10065 D110 3.10605 -0.00114 0.00000 -0.00682 -0.00682 3.09923 Item Value Threshold Converged? Maximum Force 0.014617 0.000450 NO RMS Force 0.003767 0.000300 NO Maximum Displacement 0.051777 0.001800 NO RMS Displacement 0.012570 0.001200 NO Predicted change in Energy=-1.376260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.423111 0.231134 0.080404 2 1 0 -2.160681 -0.735644 -0.310636 3 6 0 -1.911469 1.342340 -0.550208 4 6 0 -3.303863 0.278881 1.134862 5 1 0 -2.120353 2.337962 -0.202359 6 1 0 -1.235534 1.252905 -1.376551 7 1 0 -3.600477 1.213799 1.574614 8 1 0 -3.691484 -0.610636 1.584595 9 6 0 -4.594300 1.330660 -0.736806 10 1 0 -4.855092 2.255706 -0.257553 11 6 0 -3.721041 1.382291 -1.800776 12 6 0 -5.066586 0.165485 -0.176643 13 1 0 -3.457606 0.493859 -2.345855 14 1 0 -3.398184 2.315742 -2.209036 15 1 0 -4.845879 -0.797546 -0.603753 16 1 0 -5.715764 0.173315 0.675807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075380 0.000000 3 C 1.376309 2.106542 0.000000 4 C 1.374731 2.103708 2.430877 0.000000 5 H 2.147171 3.075777 1.075126 2.725559 0.000000 6 H 2.139410 2.438524 1.071322 3.396160 1.827289 7 H 2.141141 3.070424 2.717377 1.074911 2.571409 8 H 2.140079 2.439443 3.397050 1.069463 3.788917 9 C 2.567265 3.220828 2.689337 2.504916 2.724097 10 H 3.182395 4.026269 3.095933 2.872797 2.736532 11 C 2.559028 3.023390 2.200015 3.163782 2.455697 12 C 2.656755 3.045369 3.388112 2.200021 3.660684 13 H 2.650649 2.708470 2.516904 3.490736 3.127865 14 H 3.246213 3.800829 2.430956 3.916549 2.379097 15 H 2.719570 2.701858 3.632181 2.561110 4.173850 16 H 3.346552 3.799722 4.164419 2.457466 4.287639 6 7 8 9 10 6 H 0.000000 7 H 3.782045 0.000000 8 H 4.274677 1.826730 0.000000 9 C 3.420033 2.518731 3.157944 0.000000 10 H 3.919052 2.452848 3.600473 1.073968 0.000000 11 C 2.524768 3.381742 3.928532 1.377417 2.104866 12 C 4.159233 2.513034 2.365423 1.376398 2.102451 13 H 2.540335 3.988584 4.089381 2.140408 3.068888 14 H 2.549453 3.946038 4.800141 2.137414 2.436077 15 H 4.223287 3.215869 2.481215 2.147151 3.072830 16 H 5.044814 2.522875 2.353334 2.143036 2.438907 11 12 13 14 15 11 C 0.000000 12 C 2.434936 0.000000 13 H 1.075091 2.720685 0.000000 14 H 1.068759 3.396733 1.827980 0.000000 15 H 2.729434 1.076366 2.574869 3.790161 0.000000 16 H 3.402058 1.071524 3.785824 4.275920 1.826621 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 -0.774405 -0.957722 0.377247 2 1 0 -0.865442 -1.155763 1.430306 3 6 0 -1.684426 -0.100802 -0.198755 4 6 0 0.285462 -1.522063 -0.292144 5 1 0 -1.661045 0.128524 -1.248878 6 1 0 -2.488354 0.322661 0.368791 7 1 0 0.428034 -1.367605 -1.346301 8 1 0 0.980518 -2.169532 0.199214 9 6 0 0.793234 0.929295 -0.379407 10 1 0 0.913890 1.034764 -1.441351 11 6 0 -0.287128 1.548847 0.209024 12 6 0 1.663671 0.093555 0.282672 13 1 0 -0.434908 1.513658 1.273328 14 1 0 -0.922938 2.202990 -0.347831 15 1 0 1.602448 -0.059171 1.346386 16 1 0 2.469347 -0.397188 -0.225484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5864954 4.0230635 2.5236450 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 232.4798324652 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) = -231.577563874 A.U. after 14 cycles Convg = 0.7426D-08 -V/T = 2.0011 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 0.054181619 -0.008671117 0.043626311 2 1 0.000386696 -0.000027966 -0.000209972 3 6 -0.034173615 -0.009000781 -0.016709919 4 6 -0.013786456 -0.009483185 -0.023444061 5 1 0.009413008 -0.003356385 0.006811333 6 1 0.005528781 -0.000442687 0.003714167 7 1 0.007851683 -0.003334291 0.005403277 8 1 0.010427690 -0.002369764 0.009017725 9 6 -0.052136800 0.008082972 -0.042101384 10 1 -0.001527479 0.001141578 -0.000161162 11 6 0.012370712 0.001616976 0.018959288 12 6 0.028710822 0.014945490 0.014094107 13 1 -0.006530690 0.003291781 -0.003612918 14 1 -0.006987677 0.002370662 -0.006521235 15 1 -0.005764154 0.003702366 -0.003291381 16 1 -0.007964142 0.001534350 -0.005574175 ------------------------------------------------------------------- Cartesian Forces: Max 0.054181619 RMS 0.017320365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011659082 RMS 0.002467154 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.60D-02 DEPred=-1.38D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1764D+00 Trust test= 1.16D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02438969 RMS(Int)= 0.00234709 Iteration 2 RMS(Cart)= 0.00121289 RMS(Int)= 0.00146931 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00146931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146931 Iteration 1 RMS(Cart)= 0.00006512 RMS(Int)= 0.00027433 Iteration 2 RMS(Cart)= 0.00005265 RMS(Int)= 0.00029479 Iteration 3 RMS(Cart)= 0.00004256 RMS(Int)= 0.00033667 Iteration 4 RMS(Cart)= 0.00003440 RMS(Int)= 0.00038193 Iteration 5 RMS(Cart)= 0.00002781 RMS(Int)= 0.00042361 Iteration 6 RMS(Cart)= 0.00002249 RMS(Int)= 0.00045973 Iteration 7 RMS(Cart)= 0.00001818 RMS(Int)= 0.00049016 Iteration 8 RMS(Cart)= 0.00001470 RMS(Int)= 0.00051544 Iteration 9 RMS(Cart)= 0.00001188 RMS(Int)= 0.00053624 Iteration 10 RMS(Cart)= 0.00000961 RMS(Int)= 0.00055328 Iteration 11 RMS(Cart)= 0.00000777 RMS(Int)= 0.00056718 Iteration 12 RMS(Cart)= 0.00000628 RMS(Int)= 0.00057851 Iteration 13 RMS(Cart)= 0.00000508 RMS(Int)= 0.00058771 Iteration 14 RMS(Cart)= 0.00000411 RMS(Int)= 0.00059518 Iteration 15 RMS(Cart)= 0.00000332 RMS(Int)= 0.00060124 Iteration 16 RMS(Cart)= 0.00000269 RMS(Int)= 0.00060616 Iteration 17 RMS(Cart)= 0.00000217 RMS(Int)= 0.00061014 Iteration 18 RMS(Cart)= 0.00000176 RMS(Int)= 0.00061336 Iteration 19 RMS(Cart)= 0.00000142 RMS(Int)= 0.00061598 Iteration 20 RMS(Cart)= 0.00000115 RMS(Int)= 0.00061809 Iteration 21 RMS(Cart)= 0.00000093 RMS(Int)= 0.00061980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 0.00020 -0.00100 0.00000 -0.00100 2.03117 R2 2.60085 -0.00561 -0.04626 0.00000 -0.04164 2.55921 R3 2.59786 -0.00549 -0.05222 0.00000 -0.05130 2.54657 R4 4.85143 0.01166 0.25733 0.00000 0.25411 5.10554 R5 4.83586 0.00534 0.16828 0.00000 0.16534 5.00120 R6 5.02054 0.00059 0.06102 0.00000 0.06008 5.08061 R7 5.00900 0.00445 0.16285 0.00000 0.16045 5.16945 R8 5.13924 0.00060 0.06698 0.00000 0.06478 5.20402 R9 2.03169 -0.00130 0.00432 0.00000 0.00515 2.03684 R10 2.02451 -0.00021 -0.00341 0.00000 -0.00325 2.02126 R11 5.08211 0.00015 0.04334 0.00000 0.04226 5.12437 R12 4.15743 -0.00057 0.00006 0.00000 0.00000 4.15743 R13 4.75626 -0.00207 -0.02219 0.00000 -0.02322 4.73303 R14 4.59384 0.00371 0.08117 0.00000 0.08099 4.67483 R15 2.03129 -0.00069 0.00350 0.00000 0.00250 2.03379 R16 2.02099 -0.00059 -0.01044 0.00000 -0.01009 2.01090 R17 4.73361 0.00530 0.17152 0.00000 0.16938 4.90299 R18 5.42880 0.00544 0.15908 0.00000 0.15714 5.58594 R19 4.15744 -0.00067 0.00008 0.00000 0.00001 4.15744 R20 4.83980 -0.00230 -0.02891 0.00000 -0.03155 4.80824 R21 4.64394 0.00213 0.05891 0.00000 0.05635 4.70029 R22 5.14780 0.00111 0.07790 0.00000 0.07622 5.22402 R23 4.64059 -0.00057 0.01244 0.00000 0.01007 4.65066 R24 4.77112 0.00120 0.03682 0.00000 0.03547 4.80659 R25 4.75971 0.00453 0.16108 0.00000 0.16010 4.91981 R26 4.74895 -0.00255 -0.03039 0.00000 -0.03184 4.71710 R27 4.47000 0.00532 0.10453 0.00000 0.10219 4.57219 R28 2.02950 -0.00117 -0.00634 0.00000 -0.00626 2.02325 R29 2.60294 -0.00523 -0.04984 0.00000 -0.04947 2.55347 R30 2.60101 -0.00680 -0.04592 0.00000 -0.04171 2.55931 R31 2.03163 -0.00105 -0.00483 0.00000 -0.00594 2.02569 R32 2.01966 0.00016 -0.00428 0.00000 -0.00443 2.01523 R33 2.03404 -0.00023 0.00900 0.00000 0.00972 2.04376 R34 2.02489 -0.00029 -0.00265 0.00000 -0.00225 2.02263 A1 2.05840 0.00089 0.00316 0.00000 0.00159 2.05999 A2 2.05611 0.00077 -0.00143 0.00000 -0.00241 2.05370 A3 2.06652 0.00001 -0.01524 0.00000 -0.01431 2.05222 A4 1.83473 0.00094 0.00551 0.00000 0.00495 1.83967 A5 1.75729 0.00154 0.01553 0.00000 0.01527 1.77256 A6 1.42175 0.00157 0.02105 0.00000 0.01976 1.44151 A7 1.35500 0.00163 0.01868 0.00000 0.01818 1.37318 A8 2.16708 -0.00193 -0.00491 0.00000 -0.01221 2.15488 A9 1.92358 -0.00523 -0.09065 0.00000 -0.09161 1.83197 A10 2.11918 -0.00488 -0.08962 0.00000 -0.08998 2.02920 A11 1.79598 -0.00344 -0.04923 0.00000 -0.04903 1.74695 A12 2.03601 -0.00361 -0.05898 0.00000 -0.05843 1.97758 A13 0.84479 -0.00242 -0.04684 0.00000 -0.04382 0.80097 A14 0.83456 -0.00192 -0.02892 0.00000 -0.02784 0.80672 A15 0.97076 -0.00350 -0.04471 0.00000 -0.04352 0.92724 A16 1.08533 -0.00299 -0.03646 0.00000 -0.03521 1.05011 A17 1.07647 -0.00313 -0.04029 0.00000 -0.03912 1.03734 A18 0.99980 -0.00262 -0.02738 0.00000 -0.02652 0.97328 A19 2.12611 0.00162 0.02428 0.00000 0.02026 2.14636 A20 2.11831 -0.00111 -0.00173 0.00000 -0.00655 2.11176 A21 1.99171 0.00360 0.07555 0.00000 0.07651 2.06823 A22 2.03695 -0.00084 -0.02621 0.00000 -0.02844 2.00850 A23 2.00828 0.00016 0.00432 0.00000 0.00214 2.01042 A24 1.29859 0.00025 0.00421 0.00000 0.00319 1.30178 A25 2.18405 -0.00019 0.00452 0.00000 0.00397 2.18801 A26 1.37877 0.00086 0.01758 0.00000 0.01738 1.39615 A27 1.46355 0.00102 0.02096 0.00000 0.02027 1.48381 A28 0.84493 -0.00087 -0.01110 0.00000 -0.01142 0.83352 A29 0.85568 -0.00155 -0.02348 0.00000 -0.02339 0.83229 A30 0.75607 -0.00042 -0.00954 0.00000 -0.01024 0.74583 A31 2.11858 0.00103 0.00923 0.00000 0.00720 2.12578 A32 2.12454 -0.00052 0.01073 0.00000 0.00736 2.13189 A33 1.56887 0.00297 0.03451 0.00000 0.03484 1.60371 A34 2.07604 0.00167 0.03466 0.00000 0.03554 2.11158 A35 2.03909 -0.00072 -0.02191 0.00000 -0.02248 2.01661 A36 0.98938 0.00060 0.01564 0.00000 0.01509 1.00447 A37 2.06819 -0.00073 -0.01317 0.00000 -0.01364 2.05455 A38 1.41310 -0.00086 -0.01648 0.00000 -0.01626 1.39684 A39 2.06773 0.00101 0.02669 0.00000 0.02654 2.09427 A40 2.19008 0.00041 0.01616 0.00000 0.01625 2.20632 A41 1.28457 0.00255 0.04358 0.00000 0.04345 1.32803 A42 1.25255 0.00312 0.05198 0.00000 0.05144 1.30399 A43 0.87508 -0.00127 -0.01520 0.00000 -0.01545 0.85964 A44 0.89291 -0.00247 -0.03209 0.00000 -0.03106 0.86185 A45 0.81466 -0.00244 -0.03788 0.00000 -0.03786 0.77680 A46 1.19724 -0.00176 -0.02619 0.00000 -0.02597 1.17127 A47 0.93857 -0.00267 -0.03517 0.00000 -0.03440 0.90417 A48 0.74397 -0.00036 -0.00809 0.00000 -0.00817 0.73579 A49 0.83370 -0.00195 -0.02997 0.00000 -0.02900 0.80470 A50 0.86887 -0.00260 -0.04972 0.00000 -0.04667 0.82220 A51 2.01775 -0.00054 -0.02628 0.00000 -0.02484 1.99290 A52 0.97165 -0.00333 -0.04338 0.00000 -0.04253 0.92912 A53 1.09608 -0.00316 -0.04110 0.00000 -0.04045 1.05563 A54 1.77986 0.00073 0.00270 0.00000 0.00244 1.78230 A55 1.89414 -0.00456 -0.08049 0.00000 -0.08205 1.81209 A56 1.09372 -0.00315 -0.03917 0.00000 -0.03764 1.05607 A57 1.84035 -0.00354 -0.05247 0.00000 -0.05213 1.78821 A58 1.02251 -0.00291 -0.03228 0.00000 -0.03137 0.99114 A59 1.38420 0.00105 0.00746 0.00000 0.00712 1.39131 A60 2.14695 -0.00485 -0.08941 0.00000 -0.08979 2.05716 A61 1.29352 0.00124 0.01666 0.00000 0.01562 1.30914 A62 2.04930 -0.00360 -0.05675 0.00000 -0.05658 1.99271 A63 2.05597 0.00085 0.00271 0.00000 0.00173 2.05770 A64 2.05355 0.00033 -0.00655 0.00000 -0.00955 2.04400 A65 2.16958 -0.00164 -0.00330 0.00000 -0.00977 2.15981 A66 0.88404 -0.00155 -0.02205 0.00000 -0.02171 0.86233 A67 0.86862 -0.00213 -0.03109 0.00000 -0.03037 0.83825 A68 2.11821 0.00035 0.01422 0.00000 0.01498 2.13319 A69 0.75084 -0.00056 -0.01049 0.00000 -0.01059 0.74025 A70 2.08505 -0.00094 -0.01449 0.00000 -0.01480 2.07026 A71 1.27849 0.00205 0.03580 0.00000 0.03619 1.31468 A72 2.08566 0.00156 0.02894 0.00000 0.02942 2.11508 A73 1.37109 -0.00055 -0.00945 0.00000 -0.00950 1.36159 A74 1.38122 0.00210 0.04078 0.00000 0.04106 1.42228 A75 2.11298 0.00095 0.01091 0.00000 0.01003 2.12300 A76 2.11686 -0.00085 -0.00493 0.00000 -0.00748 2.10937 A77 2.04211 -0.00067 -0.01570 0.00000 -0.01650 2.02562 A78 0.85235 -0.00085 -0.01157 0.00000 -0.01212 0.84023 A79 0.87322 -0.00188 -0.02581 0.00000 -0.02543 0.84780 A80 2.12429 0.00015 0.01215 0.00000 0.01116 2.13545 A81 0.76533 -0.00055 -0.01090 0.00000 -0.01152 0.75381 A82 2.12954 -0.00083 -0.01595 0.00000 -0.01809 2.11145 A83 1.36536 0.00124 0.02551 0.00000 0.02512 1.39048 A84 1.96201 0.00339 0.07193 0.00000 0.07334 2.03535 A85 1.45321 -0.00094 -0.01951 0.00000 -0.02024 1.43297 A86 1.33075 0.00172 0.03197 0.00000 0.03071 1.36146 A87 2.12416 0.00174 0.02040 0.00000 0.01790 2.14206 A88 2.12406 -0.00070 0.00978 0.00000 0.00499 2.12905 A89 2.03359 -0.00131 -0.03292 0.00000 -0.03406 1.99953 D1 -3.12405 0.00240 0.03509 0.00000 0.03711 -3.08694 D2 -0.04950 -0.00385 -0.09900 0.00000 -0.10009 -0.14959 D3 1.65730 -0.00069 -0.02294 0.00000 -0.02364 1.63366 D4 0.07960 0.00755 0.15921 0.00000 0.16247 0.24208 D5 -3.12903 0.00129 0.02513 0.00000 0.02527 -3.10376 D6 -1.42223 0.00445 0.10118 0.00000 0.10173 -1.32051 D7 1.15610 0.00376 0.08248 0.00000 0.08249 1.23859 D8 -2.05253 -0.00249 -0.05160 0.00000 -0.05471 -2.10725 D9 -0.34574 0.00067 0.02446 0.00000 0.02174 -0.32400 D10 1.54839 0.00244 0.05857 0.00000 0.06239 1.61078 D11 -1.66024 -0.00381 -0.07551 0.00000 -0.07481 -1.73506 D12 0.04655 -0.00066 0.00055 0.00000 0.00164 0.04819 D13 3.13425 -0.00145 -0.01469 0.00000 -0.01526 3.11899 D14 0.04172 0.00390 0.08343 0.00000 0.08502 0.12674 D15 -2.27854 0.00116 0.02844 0.00000 0.02754 -2.25100 D16 -1.45058 -0.00080 -0.00721 0.00000 -0.00764 -1.45823 D17 -0.06933 -0.00658 -0.13867 0.00000 -0.14007 -0.20940 D18 3.12132 -0.00123 -0.04054 0.00000 -0.03979 3.08153 D19 0.80107 -0.00397 -0.09553 0.00000 -0.09727 0.70380 D20 1.62902 -0.00593 -0.13119 0.00000 -0.13246 1.49657 D21 -1.14097 -0.00227 -0.04303 0.00000 -0.04311 -1.18408 D22 2.04968 0.00308 0.05509 0.00000 0.05718 2.10686 D23 -0.27057 0.00034 0.00010 0.00000 -0.00031 -0.27088 D24 0.55738 -0.00162 -0.03555 0.00000 -0.03549 0.52189 D25 -1.50119 -0.00111 -0.02256 0.00000 -0.02479 -1.52598 D26 1.68946 0.00423 0.07556 0.00000 0.07550 1.76496 D27 -0.63079 0.00150 0.02058 0.00000 0.01801 -0.61278 D28 0.19717 -0.00046 -0.01508 0.00000 -0.01717 0.18000 D29 -2.45052 -0.00015 0.01401 0.00000 0.01328 -2.43724 D30 2.41677 0.00085 0.00348 0.00000 0.00254 2.41931 D31 3.05556 -0.00019 -0.00005 0.00000 0.00012 3.05568 D32 -1.66330 -0.00084 0.00872 0.00000 0.00881 -1.65449 D33 -3.07918 0.00016 -0.00181 0.00000 -0.00193 -3.08112 D34 -2.44040 -0.00088 -0.00534 0.00000 -0.00436 -2.44476 D35 -3.06242 -0.00009 -0.00576 0.00000 -0.00590 -3.06832 D36 1.80487 0.00092 -0.01629 0.00000 -0.01664 1.78823 D37 2.44366 -0.00013 -0.01982 0.00000 -0.01907 2.42459 D38 -2.48847 -0.00035 -0.00089 0.00000 -0.00048 -2.48894 D39 -1.49376 0.00052 0.00820 0.00000 0.00878 -1.48499 D40 -2.12926 0.00062 0.00420 0.00000 0.00450 -2.12477 D41 1.63239 -0.00001 0.02223 0.00000 0.02266 1.65505 D42 2.62709 0.00086 0.03132 0.00000 0.03192 2.65901 D43 1.99159 0.00096 0.02731 0.00000 0.02764 2.01923 D44 2.17607 -0.00079 -0.00568 0.00000 -0.00581 2.17026 D45 -3.11241 0.00009 0.00341 0.00000 0.00344 -3.10897 D46 2.53528 0.00019 -0.00060 0.00000 -0.00083 2.53444 D47 2.62820 -0.00018 -0.00155 0.00000 -0.00110 2.62710 D48 -2.66028 0.00070 0.00754 0.00000 0.00815 -2.65213 D49 2.98740 0.00080 0.00353 0.00000 0.00387 2.99127 D50 2.53573 0.00014 -0.00270 0.00000 -0.00311 2.53262 D51 1.50837 -0.00044 -0.00589 0.00000 -0.00560 1.50277 D52 1.99784 -0.00087 -0.01457 0.00000 -0.01514 1.98271 D53 -1.56095 -0.00049 -0.03569 0.00000 -0.03508 -1.59602 D54 -2.58831 -0.00106 -0.03887 0.00000 -0.03757 -2.62588 D55 -2.09883 -0.00150 -0.04756 0.00000 -0.04711 -2.14594 D56 -1.98288 0.00007 -0.00859 0.00000 -0.01028 -1.99316 D57 -3.01024 -0.00051 -0.01177 0.00000 -0.01278 -3.02302 D58 -2.52076 -0.00095 -0.02045 0.00000 -0.02232 -2.54308 D59 -2.45355 -0.00003 -0.00094 0.00000 -0.00338 -2.45693 D60 2.80227 -0.00061 -0.00413 0.00000 -0.00587 2.79640 D61 -2.99144 -0.00105 -0.01281 0.00000 -0.01541 -3.00684 D62 2.49942 0.00068 0.01383 0.00000 0.01497 2.51440 D63 2.98183 0.00084 0.00720 0.00000 0.00933 2.99116 D64 -2.16803 0.00037 0.00641 0.00000 0.00718 -2.16086 D65 1.93592 0.00181 0.05404 0.00000 0.05363 1.98955 D66 2.14148 -0.00030 0.00189 0.00000 0.00291 2.14440 D67 2.62389 -0.00014 -0.00474 0.00000 -0.00273 2.62116 D68 -2.52597 -0.00062 -0.00552 0.00000 -0.00488 -2.53085 D69 1.57798 0.00083 0.04211 0.00000 0.04156 1.61955 D70 -3.11496 0.00030 0.00562 0.00000 0.00589 -3.10906 D71 -2.63255 0.00046 -0.00101 0.00000 0.00025 -2.63230 D72 -1.49923 -0.00001 -0.00179 0.00000 -0.00190 -1.50113 D73 2.60472 0.00143 0.04584 0.00000 0.04454 2.64927 D74 -1.87692 -0.00202 -0.02654 0.00000 -0.02555 -1.90247 D75 -2.55567 -0.00077 -0.01505 0.00000 -0.01559 -2.57125 D76 -3.00042 -0.00120 -0.01936 0.00000 -0.02030 -3.02072 D77 -2.14304 -0.00110 -0.03018 0.00000 -0.03060 -2.17364 D78 -2.04262 0.00062 0.00069 0.00000 -0.00026 -2.04288 D79 -2.48737 0.00019 -0.00362 0.00000 -0.00498 -2.49235 D80 -1.63000 0.00029 -0.01444 0.00000 -0.01527 -1.64527 D81 -3.02102 -0.00056 -0.00925 0.00000 -0.01013 -3.03115 D82 2.81742 -0.00099 -0.01356 0.00000 -0.01485 2.80257 D83 -2.60840 -0.00090 -0.02438 0.00000 -0.02514 -2.63354 D84 2.04985 0.00030 -0.00938 0.00000 -0.01101 2.03884 D85 -1.04531 0.00035 -0.00202 0.00000 -0.00428 -1.04960 D86 0.95855 -0.00094 -0.00840 0.00000 -0.00734 0.95121 D87 -0.35935 0.00087 0.01999 0.00000 0.01972 -0.33963 D88 1.28623 0.00174 0.03268 0.00000 0.03284 1.31907 D89 -2.02072 -0.00242 -0.04961 0.00000 -0.05055 -2.07127 D90 0.04738 -0.00042 -0.00536 0.00000 -0.00295 0.04443 D91 1.69296 0.00045 0.00733 0.00000 0.01017 1.70312 D92 -1.61400 -0.00371 -0.07496 0.00000 -0.07322 -1.68721 D93 1.54296 -0.00025 -0.01112 0.00000 -0.01103 1.53193 D94 -3.09464 0.00062 0.00156 0.00000 0.00209 -3.09256 D95 -0.11841 -0.00355 -0.08072 0.00000 -0.08130 -0.19971 D96 -1.49909 0.00520 0.11698 0.00000 0.11847 -1.38061 D97 0.14650 0.00607 0.12966 0.00000 0.13159 0.27809 D98 3.12273 0.00191 0.04737 0.00000 0.04821 -3.11225 D99 0.54109 -0.00126 -0.03264 0.00000 -0.03052 0.51058 D100 -1.13554 -0.00316 -0.06429 0.00000 -0.06456 -1.20010 D101 2.06434 0.00262 0.05230 0.00000 0.05596 2.12030 D102 0.19547 -0.00026 -0.01919 0.00000 -0.01884 0.17663 D103 -1.48117 -0.00216 -0.05084 0.00000 -0.05288 -1.53405 D104 1.71871 0.00362 0.06575 0.00000 0.06764 1.78635 D105 -1.46619 0.00094 0.02918 0.00000 0.02817 -1.43802 D106 3.14036 -0.00095 -0.00247 0.00000 -0.00587 3.13448 D107 0.05706 0.00483 0.11412 0.00000 0.11464 0.17170 D108 1.57598 -0.00447 -0.09858 0.00000 -0.09981 1.47618 D109 -0.10065 -0.00637 -0.13023 0.00000 -0.13385 -0.23450 D110 3.09923 -0.00059 -0.01364 0.00000 -0.01333 3.08590 Item Value Threshold Converged? Maximum Force 0.011853 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.101399 0.001800 NO RMS Displacement 0.025096 0.001200 NO Predicted change in Energy=-1.870835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372511 0.211836 0.128533 2 1 0 -2.107023 -0.753491 -0.262573 3 6 0 -1.943761 1.309040 -0.539585 4 6 0 -3.278076 0.255598 1.125541 5 1 0 -2.121533 2.313920 -0.192632 6 1 0 -1.248660 1.224901 -1.348170 7 1 0 -3.576767 1.184327 1.579989 8 1 0 -3.640296 -0.625045 1.600538 9 6 0 -4.643634 1.351870 -0.788912 10 1 0 -4.899551 2.271592 -0.304223 11 6 0 -3.746150 1.397409 -1.798018 12 6 0 -5.042374 0.205627 -0.187798 13 1 0 -3.479905 0.520292 -2.353760 14 1 0 -3.444981 2.329079 -2.220545 15 1 0 -4.838653 -0.772856 -0.600993 16 1 0 -5.717547 0.206152 0.642715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074851 0.000000 3 C 1.354277 2.087445 0.000000 4 C 1.347585 2.077615 2.379660 0.000000 5 H 2.141237 3.068243 1.077852 2.704045 0.000000 6 H 2.114236 2.414404 1.069604 3.343250 1.811943 7 H 2.121956 3.051282 2.678593 1.076233 2.556535 8 H 2.115289 2.416321 3.346497 1.064123 3.762926 9 C 2.701737 3.338260 2.711699 2.594551 2.764431 10 H 3.288739 4.117169 3.117467 2.955950 2.780580 11 C 2.646520 3.109776 2.200015 3.173330 2.461023 12 C 2.688545 3.088978 3.307972 2.200024 3.602254 13 H 2.735553 2.807204 2.504614 3.495187 3.119736 14 H 3.339323 3.889220 2.473816 3.939984 2.421605 15 H 2.753849 2.752582 3.566295 2.544413 4.132515 16 H 3.384329 3.844001 4.105564 2.487285 4.251095 6 7 8 9 10 6 H 0.000000 7 H 3.741102 0.000000 8 H 4.223399 1.810603 0.000000 9 C 3.443071 2.603453 3.259502 0.000000 10 H 3.938831 2.546009 3.688407 1.070657 0.000000 11 C 2.543537 3.388956 3.956224 1.351238 2.079892 12 C 4.096053 2.496183 2.419501 1.354328 2.074166 13 H 2.546790 3.990578 4.119951 2.120032 3.046810 14 H 2.608461 3.971383 4.833805 2.107434 2.406526 15 H 4.175806 3.190549 2.510905 2.141917 3.059484 16 H 4.997241 2.533426 2.433779 2.124974 2.414923 11 12 13 14 15 11 C 0.000000 12 C 2.386074 0.000000 13 H 1.071947 2.689185 0.000000 14 H 1.066415 3.345561 1.814022 0.000000 15 H 2.708594 1.081509 2.567220 3.766600 0.000000 16 H 3.355991 1.070332 3.752944 4.227249 1.810447 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 -1.167658 -0.597373 0.344414 2 1 0 -1.357195 -0.749702 1.391398 3 6 0 -1.537345 0.584472 -0.203892 4 6 0 -0.395555 -1.501605 -0.289784 5 1 0 -1.430287 0.803104 -1.253894 6 1 0 -2.123282 1.288565 0.348362 7 1 0 -0.180083 -1.425168 -1.341453 8 1 0 -0.073215 -2.400087 0.180518 9 6 0 1.170497 0.566211 -0.347314 10 1 0 1.339989 0.616331 -1.403281 11 6 0 0.405633 1.526885 0.216540 12 6 0 1.520073 -0.581984 0.280101 13 1 0 0.233706 1.560204 1.274085 14 1 0 0.135959 2.402158 -0.329734 15 1 0 1.394901 -0.728314 1.344329 16 1 0 2.085644 -1.346735 -0.210711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6449018 3.9573321 2.4949116 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 232.8374572562 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) = -231.596264888 A.U. after 14 cycles Convg = 0.7597D-08 -V/T = 2.0003 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 0.037780510 -0.020531361 0.015437670 2 1 0.002710134 -0.000764027 0.000370900 3 6 -0.015818236 0.017548509 -0.027366495 4 6 -0.036054599 -0.001940010 0.003644026 5 1 0.006175252 -0.005732444 0.006367315 6 1 0.005202676 -0.000387931 0.000530863 7 1 0.007496382 -0.002737278 0.003329541 8 1 0.006700202 -0.006119417 0.009143011 9 6 -0.036237687 0.015625486 -0.012591977 10 1 -0.004359631 0.004577294 -0.000841018 11 6 0.031829999 0.002934828 -0.005101574 12 6 0.014247555 -0.016554743 0.023136676 13 1 -0.005358117 0.000204431 -0.003558046 14 1 -0.003595359 0.004034217 -0.006690436 15 1 -0.004075666 0.007546475 -0.003326053 16 1 -0.006643417 0.002295970 -0.002484403 ------------------------------------------------------------------- Cartesian Forces: Max 0.037780510 RMS 0.013822821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015185477 RMS 0.002796298 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01668 0.01989 0.02043 0.02862 0.03159 Eigenvalues --- 0.03626 0.03956 0.04001 0.04075 0.04389 Eigenvalues --- 0.04673 0.04872 0.05037 0.05188 0.05341 Eigenvalues --- 0.05749 0.05943 0.06331 0.06641 0.06733 Eigenvalues --- 0.07542 0.07884 0.09293 0.09699 0.09762 Eigenvalues --- 0.10653 0.24668 0.25326 0.25793 0.26343 Eigenvalues --- 0.27381 0.28145 0.28947 0.29812 0.31030 Eigenvalues --- 0.32069 0.32641 0.33076 0.36507 0.38985 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45125241D-02 EMin= 1.66822552D-02 Quartic linear search produced a step of 0.56487. Iteration 1 RMS(Cart)= 0.02385543 RMS(Int)= 0.00240710 Iteration 2 RMS(Cart)= 0.00124783 RMS(Int)= 0.00127204 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00127204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127204 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00006388 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00006868 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00007848 Iteration 4 RMS(Cart)= 0.00000802 RMS(Int)= 0.00008903 Iteration 5 RMS(Cart)= 0.00000646 RMS(Int)= 0.00009870 Iteration 6 RMS(Cart)= 0.00000521 RMS(Int)= 0.00010705 Iteration 7 RMS(Cart)= 0.00000420 RMS(Int)= 0.00011407 Iteration 8 RMS(Cart)= 0.00000338 RMS(Int)= 0.00011988 Iteration 9 RMS(Cart)= 0.00000273 RMS(Int)= 0.00012464 Iteration 10 RMS(Cart)= 0.00000220 RMS(Int)= 0.00012854 Iteration 11 RMS(Cart)= 0.00000177 RMS(Int)= 0.00013170 Iteration 12 RMS(Cart)= 0.00000143 RMS(Int)= 0.00013427 Iteration 13 RMS(Cart)= 0.00000115 RMS(Int)= 0.00013635 Iteration 14 RMS(Cart)= 0.00000093 RMS(Int)= 0.00013804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00122 -0.00056 0.00402 0.00345 2.03463 R2 2.55921 0.01274 -0.02352 0.05322 0.03311 2.59232 R3 2.54657 0.01519 -0.02898 0.06420 0.03558 2.58215 R4 5.10554 0.00698 0.14354 0.11552 0.25914 5.36468 R5 5.00120 0.00682 0.09339 0.09023 0.18259 5.18379 R6 5.08061 0.00554 0.03393 0.06579 0.09944 5.18005 R7 5.16945 0.00509 0.09063 0.09070 0.18146 5.35090 R8 5.20402 0.00220 0.03659 0.05150 0.08874 5.29276 R9 2.03684 -0.00311 0.00291 -0.01001 -0.00708 2.02977 R10 2.02126 0.00369 -0.00183 0.00835 0.00670 2.02796 R11 5.12437 0.00608 0.02387 0.06332 0.08592 5.21029 R12 4.15743 -0.00398 0.00000 0.00000 -0.00001 4.15742 R13 4.73303 -0.00108 -0.01312 0.01147 -0.00253 4.73050 R14 4.67483 0.00035 0.04575 0.03689 0.08279 4.75763 R15 2.03379 -0.00224 0.00141 -0.00688 -0.00664 2.02715 R16 2.01090 0.00531 -0.00570 0.01744 0.01209 2.02299 R17 4.90299 0.00540 0.09568 0.08569 0.18047 5.08346 R18 5.58594 0.00558 0.08876 0.09789 0.18556 5.77150 R19 4.15744 -0.00369 0.00000 0.00000 0.00000 4.15745 R20 4.80824 -0.00188 -0.01782 -0.00073 -0.01980 4.78845 R21 4.70029 -0.00129 0.03183 0.02560 0.05624 4.75653 R22 5.22402 0.00356 0.04305 0.05982 0.10373 5.32775 R23 4.65066 -0.00145 0.00569 0.01697 0.02229 4.67295 R24 4.80659 -0.00158 0.02003 0.01616 0.03527 4.84186 R25 4.91981 0.00431 0.09044 0.08797 0.17926 5.09908 R26 4.71710 -0.00091 -0.01799 0.01139 -0.00762 4.70948 R27 4.57219 0.00181 0.05773 0.05141 0.10782 4.68001 R28 2.02325 0.00132 -0.00353 0.01175 0.00838 2.03163 R29 2.55347 0.01495 -0.02794 0.06362 0.03540 2.58887 R30 2.55931 0.00954 -0.02356 0.04598 0.02584 2.58515 R31 2.02569 0.00012 -0.00336 0.00162 -0.00308 2.02260 R32 2.01523 0.00447 -0.00250 0.01240 0.00975 2.02498 R33 2.04376 -0.00324 0.00549 -0.01475 -0.00947 2.03429 R34 2.02263 0.00272 -0.00127 0.00653 0.00550 2.02814 A1 2.05999 -0.00052 0.00090 -0.00642 -0.00671 2.05328 A2 2.05370 0.00003 -0.00136 -0.00175 -0.00389 2.04981 A3 2.05222 0.00133 -0.00808 0.00383 -0.00407 2.04814 A4 1.83967 0.00051 0.00279 0.00470 0.00694 1.84661 A5 1.77256 0.00100 0.00862 0.01025 0.01844 1.79099 A6 1.44151 0.00081 0.01116 0.01101 0.02112 1.46263 A7 1.37318 0.00192 0.01027 0.01768 0.02744 1.40062 A8 2.15488 0.00012 -0.00689 0.00162 -0.01245 2.14243 A9 1.83197 -0.00004 -0.05175 -0.02077 -0.07294 1.75903 A10 2.02920 -0.00173 -0.05082 -0.03160 -0.08265 1.94655 A11 1.74695 0.00098 -0.02770 -0.00831 -0.03607 1.71087 A12 1.97758 -0.00025 -0.03300 -0.01805 -0.05082 1.92676 A13 0.80097 0.00105 -0.02475 -0.00773 -0.03081 0.77015 A14 0.80672 -0.00044 -0.01573 -0.01192 -0.02731 0.77941 A15 0.92724 0.00384 -0.02459 0.00701 -0.01760 0.90964 A16 1.05011 0.00186 -0.01989 -0.00234 -0.02228 1.02784 A17 1.03734 0.00265 -0.02210 0.00181 -0.02028 1.01706 A18 0.97328 0.00152 -0.01498 -0.00101 -0.01640 0.95688 A19 2.14636 -0.00453 0.01144 -0.02461 -0.01770 2.12866 A20 2.11176 0.00049 -0.00370 0.00437 -0.00404 2.10771 A21 2.06823 0.00248 0.04322 0.02734 0.07088 2.13911 A22 2.00850 0.00333 -0.01607 0.01071 -0.00777 2.00073 A23 2.01042 0.00276 0.00121 0.01361 0.01418 2.02460 A24 1.30178 0.00271 0.00180 0.01913 0.02100 1.32278 A25 2.18801 0.00268 0.00224 0.01319 0.01472 2.20274 A26 1.39615 0.00108 0.00982 0.01125 0.02102 1.41717 A27 1.48381 -0.00067 0.01145 0.00326 0.01428 1.49809 A28 0.83352 0.00157 -0.00645 0.00203 -0.00504 0.82848 A29 0.83229 0.00337 -0.01321 0.00648 -0.00700 0.82528 A30 0.74583 0.00148 -0.00579 -0.00078 -0.00732 0.73851 A31 2.12578 -0.00327 0.00407 -0.01456 -0.01287 2.11291 A32 2.13189 0.00006 0.00416 0.00259 0.00297 2.13487 A33 1.60371 -0.00089 0.01968 0.00359 0.02367 1.62738 A34 2.11158 0.00074 0.02008 0.01261 0.03290 2.14448 A35 2.01661 0.00275 -0.01270 0.00548 -0.00828 2.00833 A36 1.00447 0.00002 0.00853 0.01036 0.01871 1.02317 A37 2.05455 0.00159 -0.00770 0.00560 -0.00247 2.05208 A38 1.39684 0.00229 -0.00918 0.00913 0.00037 1.39722 A39 2.09427 0.00320 0.01499 0.02434 0.03864 2.13290 A40 2.20632 0.00264 0.00918 0.01916 0.02805 2.23438 A41 1.32803 0.00303 0.02455 0.02886 0.05359 1.38162 A42 1.30399 0.00129 0.02906 0.02461 0.05328 1.35727 A43 0.85964 -0.00004 -0.00873 -0.00665 -0.01627 0.84336 A44 0.86185 0.00201 -0.01754 -0.00118 -0.01865 0.84320 A45 0.77680 0.00103 -0.02139 -0.00573 -0.02744 0.74936 A46 1.17127 -0.00026 -0.01467 -0.01157 -0.02650 1.14476 A47 0.90417 0.00135 -0.01943 -0.00528 -0.02452 0.87965 A48 0.73579 0.00105 -0.00462 0.00027 -0.00479 0.73100 A49 0.80470 -0.00001 -0.01638 -0.01139 -0.02758 0.77712 A50 0.82220 0.00079 -0.02636 -0.01006 -0.03464 0.78755 A51 1.99290 0.00144 -0.01403 0.00504 -0.00874 1.98416 A52 0.92912 0.00437 -0.02403 0.00884 -0.01546 0.91366 A53 1.05563 0.00268 -0.02285 0.00109 -0.02197 1.03366 A54 1.78230 0.00117 0.00138 0.01000 0.01079 1.79309 A55 1.81209 0.00076 -0.04635 -0.01683 -0.06409 1.74800 A56 1.05607 0.00210 -0.02126 -0.00296 -0.02401 1.03206 A57 1.78821 0.00147 -0.02945 -0.00736 -0.03661 1.75160 A58 0.99114 0.00149 -0.01772 -0.00380 -0.02172 0.96942 A59 1.39131 0.00188 0.00402 0.01504 0.01851 1.40983 A60 2.05716 -0.00134 -0.05072 -0.03141 -0.08229 1.97487 A61 1.30914 0.00078 0.00882 0.01564 0.02331 1.33245 A62 1.99271 -0.00029 -0.03196 -0.01774 -0.04949 1.94322 A63 2.05770 0.00003 0.00098 -0.00315 -0.00301 2.05469 A64 2.04400 -0.00143 -0.00540 -0.00743 -0.01461 2.02938 A65 2.15981 0.00101 -0.00552 0.00362 -0.00832 2.15148 A66 0.86233 0.00027 -0.01226 -0.00842 -0.02123 0.84110 A67 0.83825 0.00282 -0.01716 0.00302 -0.01439 0.82386 A68 2.13319 0.00313 0.00846 0.01801 0.02637 2.15956 A69 0.74025 0.00118 -0.00598 -0.00039 -0.00680 0.73345 A70 2.07026 0.00158 -0.00836 0.00485 -0.00391 2.06635 A71 1.31468 0.00288 0.02044 0.02642 0.04730 1.36198 A72 2.11508 0.00130 0.01662 0.01255 0.02897 2.14405 A73 1.36159 0.00175 -0.00536 0.00984 0.00456 1.36615 A74 1.42228 0.00027 0.02319 0.01264 0.03618 1.45845 A75 2.12300 -0.00362 0.00566 -0.01390 -0.00951 2.11349 A76 2.10937 0.00084 -0.00423 0.00357 -0.00324 2.10614 A77 2.02562 0.00216 -0.00932 0.00181 -0.00847 2.01715 A78 0.84023 0.00132 -0.00684 0.00015 -0.00763 0.83260 A79 0.84780 0.00341 -0.01436 0.00601 -0.00857 0.83923 A80 2.13545 0.00325 0.00630 0.01908 0.02462 2.16007 A81 0.75381 0.00123 -0.00651 -0.00158 -0.00886 0.74495 A82 2.11145 0.00159 -0.01022 0.00183 -0.00936 2.10210 A83 1.39048 0.00149 0.01419 0.01402 0.02848 1.41897 A84 2.03535 0.00273 0.04143 0.02734 0.06919 2.10454 A85 1.43297 0.00234 -0.01143 0.00895 -0.00247 1.43051 A86 1.36146 0.00000 0.01735 0.01373 0.03050 1.39196 A87 2.14206 -0.00410 0.01011 -0.01971 -0.01239 2.12967 A88 2.12905 -0.00016 0.00282 -0.00297 -0.00531 2.12374 A89 1.99953 0.00360 -0.01924 0.01488 -0.00567 1.99386 D1 -3.08694 0.00200 0.02096 0.02556 0.04675 -3.04020 D2 -0.14959 -0.00195 -0.05654 -0.03125 -0.08779 -0.23738 D3 1.63366 -0.00071 -0.01335 -0.00385 -0.01664 1.61701 D4 0.24208 0.00443 0.09178 0.06736 0.15847 0.40055 D5 -3.10376 0.00047 0.01428 0.01056 0.02394 -3.07982 D6 -1.32051 0.00172 0.05746 0.03796 0.09508 -1.22542 D7 1.23859 0.00105 0.04660 0.03029 0.07520 1.31379 D8 -2.10725 -0.00290 -0.03090 -0.02652 -0.05933 -2.16658 D9 -0.32400 -0.00166 0.01228 0.00088 0.01181 -0.31219 D10 1.61078 0.00082 0.03524 0.02393 0.06030 1.67108 D11 -1.73506 -0.00313 -0.04226 -0.03288 -0.07423 -1.80929 D12 0.04819 -0.00189 0.00093 -0.00548 -0.00309 0.04511 D13 3.11899 -0.00143 -0.00862 -0.01938 -0.02780 3.09119 D14 0.12674 0.00219 0.04803 0.03427 0.08304 0.20978 D15 -2.25100 -0.00064 0.01556 0.00271 0.01761 -2.23339 D16 -1.45823 -0.00003 -0.00432 -0.00806 -0.01326 -1.47149 D17 -0.20940 -0.00390 -0.07912 -0.06151 -0.13960 -0.34900 D18 3.08153 -0.00028 -0.02247 -0.00787 -0.02876 3.05278 D19 0.70380 -0.00311 -0.05495 -0.03943 -0.09419 0.60961 D20 1.49657 -0.00251 -0.07482 -0.05019 -0.12506 1.37151 D21 -1.18408 -0.00017 -0.02435 -0.01984 -0.04394 -1.22802 D22 2.10686 0.00345 0.03230 0.03381 0.06690 2.17376 D23 -0.27088 0.00062 -0.00017 0.00225 0.00147 -0.26941 D24 0.52189 0.00123 -0.02005 -0.00852 -0.02940 0.49249 D25 -1.52598 -0.00056 -0.01400 -0.01675 -0.03186 -1.55784 D26 1.76496 0.00305 0.04265 0.03690 0.07898 1.84394 D27 -0.61278 0.00022 0.01018 0.00534 0.01355 -0.59923 D28 0.18000 0.00083 -0.00970 -0.00543 -0.01732 0.16267 D29 -2.43724 0.00072 0.00750 0.00651 0.01355 -2.42369 D30 2.41931 -0.00101 0.00143 -0.00492 -0.00401 2.41531 D31 3.05568 -0.00064 0.00007 0.00193 0.00220 3.05787 D32 -1.65449 0.00177 0.00498 0.01031 0.01519 -1.63929 D33 -3.08112 0.00004 -0.00109 -0.00112 -0.00237 -3.08349 D34 -2.44476 0.00041 -0.00246 0.00574 0.00384 -2.44092 D35 -3.06832 -0.00020 -0.00333 -0.00425 -0.00757 -3.07589 D36 1.78823 -0.00192 -0.00940 -0.01568 -0.02513 1.76310 D37 2.42459 -0.00155 -0.01077 -0.00883 -0.01892 2.40567 D38 -2.48894 0.00022 -0.00027 0.00356 0.00344 -2.48550 D39 -1.48499 0.00050 0.00496 0.00606 0.01151 -1.47348 D40 -2.12477 0.00078 0.00254 0.00832 0.01112 -2.11364 D41 1.65505 -0.00044 0.01280 0.00734 0.02070 1.67576 D42 2.65901 -0.00015 0.01803 0.00983 0.02877 2.68778 D43 2.01923 0.00012 0.01561 0.01210 0.02838 2.04761 D44 2.17026 -0.00158 -0.00328 -0.00767 -0.01085 2.15941 D45 -3.10897 -0.00130 0.00194 -0.00517 -0.00278 -3.11175 D46 2.53444 -0.00102 -0.00047 -0.00291 -0.00317 2.53127 D47 2.62710 -0.00286 -0.00062 -0.01422 -0.01434 2.61276 D48 -2.65213 -0.00258 0.00460 -0.01172 -0.00627 -2.65840 D49 2.99127 -0.00230 0.00219 -0.00946 -0.00666 2.98462 D50 2.53262 -0.00048 -0.00175 -0.00622 -0.00831 2.52431 D51 1.50277 0.00016 -0.00316 -0.00079 -0.00380 1.49897 D52 1.98271 0.00047 -0.00855 0.00387 -0.00526 1.97744 D53 -1.59602 -0.00062 -0.01981 -0.01749 -0.03739 -1.63342 D54 -2.62588 0.00002 -0.02122 -0.01206 -0.03288 -2.65876 D55 -2.14594 0.00032 -0.02661 -0.00740 -0.03435 -2.18029 D56 -1.99316 -0.00031 -0.00581 -0.00730 -0.01449 -2.00766 D57 -3.02302 0.00033 -0.00722 -0.00187 -0.00998 -3.03300 D58 -2.54308 0.00064 -0.01261 0.00279 -0.01145 -2.55453 D59 -2.45693 0.00085 -0.00191 0.00104 -0.00292 -2.45985 D60 2.79640 0.00149 -0.00332 0.00647 0.00159 2.79800 D61 -3.00684 0.00180 -0.00870 0.01112 0.00013 -3.00672 D62 2.51440 0.00002 0.00846 0.00633 0.01593 2.53033 D63 2.99116 -0.00160 0.00527 -0.00366 0.00365 2.99481 D64 -2.16086 -0.00011 0.00405 0.00925 0.01387 -2.14699 D65 1.98955 0.00066 0.03029 0.02010 0.05047 2.04002 D66 2.14440 0.00005 0.00165 0.00406 0.00671 2.15111 D67 2.62116 -0.00157 -0.00154 -0.00593 -0.00557 2.61559 D68 -2.53085 -0.00008 -0.00276 0.00698 0.00465 -2.52621 D69 1.61955 0.00070 0.02348 0.01783 0.04125 1.66080 D70 -3.10906 -0.00035 0.00333 -0.00144 0.00230 -3.10676 D71 -2.63230 -0.00196 0.00014 -0.01143 -0.00998 -2.64228 D72 -1.50113 -0.00047 -0.00108 0.00148 0.00024 -1.50089 D73 2.64927 0.00030 0.02516 0.01233 0.03684 2.68611 D74 -1.90247 -0.00281 -0.01443 -0.01426 -0.02800 -1.93048 D75 -2.57125 0.00095 -0.00880 0.00173 -0.00770 -2.57895 D76 -3.02072 0.00225 -0.01147 0.00647 -0.00587 -3.02659 D77 -2.17364 -0.00027 -0.01728 -0.00943 -0.02739 -2.20103 D78 -2.04288 0.00109 -0.00015 0.00331 0.00265 -2.04023 D79 -2.49235 0.00238 -0.00281 0.00805 0.00448 -2.48787 D80 -1.64527 -0.00014 -0.00863 -0.00785 -0.01704 -1.66231 D81 -3.03115 0.00054 -0.00572 -0.00067 -0.00715 -3.03830 D82 2.80257 0.00183 -0.00839 0.00407 -0.00532 2.79724 D83 -2.63354 -0.00069 -0.01420 -0.01183 -0.02684 -2.66038 D84 2.03884 0.00293 -0.00622 0.01253 0.00451 2.04335 D85 -1.04960 0.00387 -0.00242 0.01992 0.01536 -1.03424 D86 0.95121 -0.00335 -0.00415 -0.01485 -0.01788 0.93333 D87 -0.33963 -0.00077 0.01114 0.00235 0.01399 -0.32564 D88 1.31907 0.00006 0.01855 0.01485 0.03316 1.35223 D89 -2.07127 -0.00264 -0.02855 -0.02625 -0.05493 -2.12620 D90 0.04443 -0.00073 -0.00167 -0.00402 -0.00324 0.04119 D91 1.70312 0.00010 0.00574 0.00847 0.01593 1.71905 D92 -1.68721 -0.00261 -0.04136 -0.03263 -0.07216 -1.75938 D93 1.53193 0.00007 -0.00623 0.00474 -0.00107 1.53087 D94 -3.09256 0.00091 0.00118 0.01724 0.01810 -3.07445 D95 -0.19971 -0.00180 -0.04592 -0.02386 -0.06999 -0.26970 D96 -1.38061 0.00230 0.06692 0.04194 0.10915 -1.27146 D97 0.27809 0.00313 0.07433 0.05444 0.12832 0.40641 D98 -3.11225 0.00043 0.02723 0.01334 0.04023 -3.07202 D99 0.51058 0.00206 -0.01724 -0.00103 -0.01718 0.49340 D100 -1.20010 -0.00056 -0.03647 -0.02086 -0.05626 -1.25636 D101 2.12030 0.00374 0.03161 0.03275 0.06611 2.18641 D102 0.17663 0.00166 -0.01064 -0.00091 -0.01152 0.16511 D103 -1.53405 -0.00096 -0.02987 -0.02074 -0.05060 -1.58465 D104 1.78635 0.00334 0.03821 0.03287 0.07177 1.85812 D105 -1.43802 0.00082 0.01591 0.00119 0.01563 -1.42239 D106 3.13448 -0.00181 -0.00332 -0.01864 -0.02345 3.11103 D107 0.17170 0.00250 0.06476 0.03497 0.09891 0.27062 D108 1.47618 -0.00121 -0.05638 -0.03524 -0.09173 1.38445 D109 -0.23450 -0.00384 -0.07561 -0.05507 -0.13081 -0.36531 D110 3.08590 0.00047 -0.00753 -0.00145 -0.00845 3.07746 Item Value Threshold Converged? Maximum Force 0.014321 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.119109 0.001800 NO RMS Displacement 0.024361 0.001200 NO Predicted change in Energy=-1.102398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318561 0.188873 0.169508 2 1 0 -2.043993 -0.775994 -0.221493 3 6 0 -1.954071 1.295987 -0.553872 4 6 0 -3.276657 0.224463 1.143096 5 1 0 -2.110417 2.292739 -0.185434 6 1 0 -1.238047 1.220436 -1.349644 7 1 0 -3.561434 1.149400 1.605827 8 1 0 -3.612379 -0.657668 1.648220 9 6 0 -4.696070 1.373568 -0.832051 10 1 0 -4.957781 2.295344 -0.344548 11 6 0 -3.748571 1.421909 -1.820347 12 6 0 -5.037708 0.223044 -0.175545 13 1 0 -3.491270 0.548289 -2.382627 14 1 0 -3.467917 2.356401 -2.263327 15 1 0 -4.844768 -0.750651 -0.592133 16 1 0 -5.741779 0.224113 0.634477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076679 0.000000 3 C 1.371799 2.100397 0.000000 4 C 1.366415 2.093436 2.403559 0.000000 5 H 2.143726 3.069664 1.074107 2.720823 0.000000 6 H 2.130600 2.430639 1.073151 3.370704 1.807277 7 H 2.128464 3.057592 2.696183 1.072720 2.573187 8 H 2.139436 2.443289 3.378751 1.070520 3.784584 9 C 2.838868 3.467984 2.757165 2.690053 2.819325 10 H 3.415693 4.235377 3.172508 3.054147 2.851808 11 C 2.743142 3.208223 2.200011 3.230878 2.472819 12 C 2.741165 3.156345 3.286815 2.200026 3.585076 13 H 2.831576 2.918705 2.503274 3.547062 3.126903 14 H 3.455124 4.001068 2.517627 4.023116 2.482841 15 H 2.800807 2.825306 3.542078 2.533937 4.111484 16 H 3.454831 3.925113 4.111911 2.517046 4.258903 6 7 8 9 10 6 H 0.000000 7 H 3.760051 0.000000 8 H 4.260506 1.808283 0.000000 9 C 3.499896 2.698315 3.384087 0.000000 10 H 4.000259 2.658371 3.808084 1.075092 0.000000 11 C 2.562203 3.442085 4.046497 1.369970 2.098347 12 C 4.100088 2.492149 2.476556 1.368000 2.080715 13 H 2.568239 4.034108 4.209124 2.130003 3.058860 14 H 2.664124 4.054127 4.940210 2.126704 2.430048 15 H 4.179407 3.176188 2.558633 2.142890 3.058129 16 H 5.021254 2.559996 2.517847 2.136694 2.421391 11 12 13 14 15 11 C 0.000000 12 C 2.409258 0.000000 13 H 1.070315 2.714492 0.000000 14 H 1.071576 3.372579 1.812194 0.000000 15 H 2.725834 1.076500 2.593275 3.787134 0.000000 16 H 3.381383 1.073244 3.777936 4.256097 1.805371 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 -1.365589 -0.255779 0.321012 2 1 0 -1.619337 -0.342034 1.363801 3 6 0 -1.285458 1.005550 -0.212336 4 6 0 -0.821652 -1.351637 -0.287524 5 1 0 -1.128274 1.170096 -1.262062 6 1 0 -1.674796 1.852264 0.319776 7 1 0 -0.589727 -1.345050 -1.334852 8 1 0 -0.818337 -2.318644 0.171713 9 6 0 1.356892 0.226037 -0.323288 10 1 0 1.558254 0.220558 -1.379340 11 6 0 0.840071 1.372072 0.221063 12 6 0 1.273162 -0.997114 0.283601 13 1 0 0.676302 1.458256 1.275257 14 1 0 0.873079 2.296973 -0.319070 15 1 0 1.102621 -1.098875 1.341624 16 1 0 1.635657 -1.888322 -0.192003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626262 3.8169815 2.4042335 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9772140355 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) = -231.609088994 A.U. after 13 cycles Convg = 0.5494D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011631442 -0.008486403 0.003758997 2 1 0.003452276 0.000293655 0.002112974 3 6 -0.013454491 0.007090154 -0.016237252 4 6 -0.023023573 -0.001695273 -0.005533476 5 1 0.003195476 -0.002581287 0.004913116 6 1 0.002303980 -0.000941353 0.001438222 7 1 0.004883085 -0.000044964 0.002881998 8 1 0.006718063 -0.002553117 0.004234140 9 6 -0.011134423 0.006875344 -0.001574296 10 1 -0.004634326 0.002586259 -0.004175308 11 6 0.020370117 0.001540783 0.005497572 12 6 0.012095935 -0.008194698 0.014897192 13 1 -0.003691220 -0.001369446 -0.002981129 14 1 -0.003326408 0.001051721 -0.003255225 15 1 -0.001949517 0.003808337 -0.003417158 16 1 -0.003436416 0.002620287 -0.002560366 ------------------------------------------------------------------- Cartesian Forces: Max 0.023023573 RMS 0.007433112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005322195 RMS 0.001258263 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-02 DEPred=-1.10D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 7.86D-01 DXNew= 8.4853D-01 2.3582D+00 Trust test= 1.16D+00 RLast= 7.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01365 0.01935 0.01979 0.02708 0.03047 Eigenvalues --- 0.03629 0.03908 0.04043 0.04065 0.04364 Eigenvalues --- 0.04593 0.04921 0.05056 0.05157 0.05379 Eigenvalues --- 0.05778 0.06119 0.06327 0.06611 0.06921 Eigenvalues --- 0.07544 0.07768 0.09437 0.09713 0.09840 Eigenvalues --- 0.10822 0.24826 0.25625 0.26086 0.26416 Eigenvalues --- 0.27336 0.28113 0.28781 0.29560 0.30940 Eigenvalues --- 0.32309 0.32524 0.33404 0.35812 0.36642 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72080859D-03 EMin= 1.36490772D-02 Quartic linear search produced a step of 0.79518. Iteration 1 RMS(Cart)= 0.02371684 RMS(Int)= 0.00165239 Iteration 2 RMS(Cart)= 0.00067877 RMS(Int)= 0.00136877 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00136877 Iteration 1 RMS(Cart)= 0.00002446 RMS(Int)= 0.00009695 Iteration 2 RMS(Cart)= 0.00001953 RMS(Int)= 0.00010446 Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00011954 Iteration 4 RMS(Cart)= 0.00001245 RMS(Int)= 0.00013554 Iteration 5 RMS(Cart)= 0.00000995 RMS(Int)= 0.00015004 Iteration 6 RMS(Cart)= 0.00000794 RMS(Int)= 0.00016243 Iteration 7 RMS(Cart)= 0.00000634 RMS(Int)= 0.00017273 Iteration 8 RMS(Cart)= 0.00000507 RMS(Int)= 0.00018116 Iteration 9 RMS(Cart)= 0.00000405 RMS(Int)= 0.00018802 Iteration 10 RMS(Cart)= 0.00000323 RMS(Int)= 0.00019356 Iteration 11 RMS(Cart)= 0.00000258 RMS(Int)= 0.00019803 Iteration 12 RMS(Cart)= 0.00000206 RMS(Int)= 0.00020162 Iteration 13 RMS(Cart)= 0.00000165 RMS(Int)= 0.00020450 Iteration 14 RMS(Cart)= 0.00000132 RMS(Int)= 0.00020681 Iteration 15 RMS(Cart)= 0.00000105 RMS(Int)= 0.00020866 Iteration 16 RMS(Cart)= 0.00000084 RMS(Int)= 0.00021015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03463 -0.00015 0.00275 -0.00300 -0.00025 2.03438 R2 2.59232 0.00452 0.02633 -0.00691 0.02129 2.61361 R3 2.58215 0.00525 0.02829 -0.00823 0.01947 2.60162 R4 5.36468 0.00233 0.20606 0.01042 0.21830 5.58298 R5 5.18379 0.00128 0.14519 -0.00096 0.14434 5.32813 R6 5.18005 0.00091 0.07907 -0.00072 0.07822 5.25827 R7 5.35090 0.00166 0.14429 0.01691 0.16300 5.51390 R8 5.29276 0.00022 0.07056 0.00711 0.08066 5.37342 R9 2.02977 -0.00080 -0.00563 0.00255 -0.00349 2.02628 R10 2.02796 0.00115 0.00533 -0.00199 0.00344 2.03140 R11 5.21029 0.00108 0.06832 -0.00225 0.06462 5.27491 R12 4.15742 -0.00332 -0.00001 0.00000 -0.00005 4.15737 R13 4.73050 -0.00060 -0.00201 0.02538 0.02248 4.75298 R14 4.75763 -0.00037 0.06583 0.02008 0.08630 4.84393 R15 2.02715 0.00004 -0.00528 0.00629 -0.00007 2.02707 R16 2.02299 0.00157 0.00961 -0.00212 0.00782 2.03081 R17 5.08346 0.00097 0.14351 0.00389 0.14734 5.23080 R18 5.77150 0.00265 0.14756 0.05060 0.19772 5.96922 R19 4.15745 -0.00309 0.00000 0.00000 -0.00008 4.15736 R20 4.78845 -0.00120 -0.01574 0.01515 -0.00062 4.78783 R21 4.75653 -0.00085 0.04472 0.01898 0.06374 4.82027 R22 5.32775 0.00087 0.08249 0.00911 0.09474 5.42249 R23 4.67295 -0.00085 0.01773 0.02499 0.04367 4.71662 R24 4.84186 -0.00137 0.02805 0.01072 0.03837 4.88023 R25 5.09908 0.00154 0.14255 0.02445 0.16907 5.26814 R26 4.70948 -0.00047 -0.00606 0.02361 0.01658 4.72606 R27 4.68001 0.00056 0.08574 0.03054 0.11588 4.79589 R28 2.03163 -0.00004 0.00666 -0.00121 0.00568 2.03731 R29 2.58887 0.00532 0.02815 -0.00743 0.01972 2.60859 R30 2.58515 0.00381 0.02054 -0.00293 0.01979 2.60493 R31 2.02260 0.00131 -0.00245 0.00679 0.00297 2.02557 R32 2.02498 0.00141 0.00775 -0.00147 0.00614 2.03112 R33 2.03429 -0.00120 -0.00753 0.00086 -0.00734 2.02695 R34 2.02814 0.00079 0.00438 -0.00125 0.00313 2.03127 A1 2.05328 0.00001 -0.00533 0.00369 -0.00186 2.05142 A2 2.04981 0.00022 -0.00310 0.00500 0.00146 2.05126 A3 2.04814 0.00117 -0.00324 0.01333 0.00985 2.05799 A4 1.84661 0.00077 0.00552 0.01047 0.01559 1.86220 A5 1.79099 0.00091 0.01466 0.01300 0.02731 1.81830 A6 1.46263 0.00058 0.01680 0.00959 0.02579 1.48842 A7 1.40062 0.00119 0.02182 0.01321 0.03476 1.43538 A8 2.14243 -0.00037 -0.00990 -0.00591 -0.02194 2.12049 A9 1.75903 -0.00014 -0.05800 -0.00511 -0.06349 1.69554 A10 1.94655 -0.00096 -0.06572 -0.00811 -0.07424 1.87232 A11 1.71087 0.00014 -0.02869 -0.00358 -0.03255 1.67832 A12 1.92676 -0.00024 -0.04041 -0.00557 -0.04601 1.88076 A13 0.77015 0.00056 -0.02450 -0.00244 -0.02618 0.74398 A14 0.77941 -0.00017 -0.02172 -0.00356 -0.02551 0.75390 A15 0.90964 0.00147 -0.01399 -0.00387 -0.01855 0.89109 A16 1.02784 0.00054 -0.01771 -0.00806 -0.02646 1.00138 A17 1.01706 0.00102 -0.01613 -0.00577 -0.02243 0.99464 A18 0.95688 0.00020 -0.01304 -0.01119 -0.02508 0.93180 A19 2.12866 -0.00220 -0.01408 -0.00765 -0.02673 2.10193 A20 2.10771 -0.00038 -0.00322 -0.00908 -0.01703 2.09068 A21 2.13911 0.00102 0.05636 -0.00096 0.05562 2.19473 A22 2.00073 0.00172 -0.00618 0.01006 0.00043 2.00116 A23 2.02460 0.00205 0.01127 0.01320 0.02491 2.04951 A24 1.32278 0.00179 0.01670 0.01689 0.03440 1.35718 A25 2.20274 0.00161 0.01171 0.00543 0.01661 2.21935 A26 1.41717 0.00074 0.01671 0.00705 0.02406 1.44123 A27 1.49809 0.00042 0.01135 0.00914 0.02060 1.51869 A28 0.82848 0.00087 -0.00401 -0.00186 -0.00669 0.82178 A29 0.82528 0.00118 -0.00557 -0.00497 -0.01112 0.81416 A30 0.73851 0.00081 -0.00582 -0.00237 -0.00901 0.72950 A31 2.11291 -0.00126 -0.01023 -0.00089 -0.01433 2.09858 A32 2.13487 -0.00078 0.00236 -0.01473 -0.01687 2.11799 A33 1.62738 -0.00012 0.01882 0.00071 0.02008 1.64746 A34 2.14448 0.00044 0.02616 -0.00037 0.02563 2.17011 A35 2.00833 0.00135 -0.00659 0.00814 -0.00101 2.00733 A36 1.02317 0.00055 0.01488 0.01495 0.02998 1.05315 A37 2.05208 0.00121 -0.00197 0.01031 0.00796 2.06003 A38 1.39722 0.00127 0.00030 0.00856 0.00961 1.40682 A39 2.13290 0.00219 0.03072 0.01646 0.04675 2.17965 A40 2.23438 0.00196 0.02231 0.01839 0.04068 2.27506 A41 1.38162 0.00197 0.04261 0.01653 0.06010 1.44171 A42 1.35727 0.00160 0.04237 0.02459 0.06717 1.42444 A43 0.84336 0.00003 -0.01294 -0.00399 -0.01821 0.82515 A44 0.84320 0.00067 -0.01483 -0.00590 -0.02126 0.82194 A45 0.74936 0.00036 -0.02182 -0.00415 -0.02659 0.72277 A46 1.14476 -0.00019 -0.02108 -0.00745 -0.02916 1.11560 A47 0.87965 0.00034 -0.01950 -0.00674 -0.02642 0.85323 A48 0.73100 0.00061 -0.00381 0.00089 -0.00385 0.72715 A49 0.77712 -0.00004 -0.02193 -0.00403 -0.02639 0.75073 A50 0.78755 0.00038 -0.02755 -0.00326 -0.02993 0.75763 A51 1.98416 0.00150 -0.00695 0.02273 0.01544 1.99960 A52 0.91366 0.00156 -0.01229 -0.00459 -0.01781 0.89585 A53 1.03366 0.00096 -0.01747 -0.00650 -0.02468 1.00898 A54 1.79309 0.00118 0.00858 0.01417 0.02236 1.81545 A55 1.74800 0.00000 -0.05096 -0.00551 -0.05720 1.69080 A56 1.03206 0.00057 -0.01909 -0.00845 -0.02802 1.00404 A57 1.75160 0.00018 -0.02912 -0.00584 -0.03494 1.71666 A58 0.96942 0.00017 -0.01727 -0.01164 -0.02954 0.93988 A59 1.40983 0.00125 0.01472 0.01216 0.02710 1.43693 A60 1.97487 -0.00089 -0.06544 -0.00939 -0.07507 1.89980 A61 1.33245 0.00108 0.01854 0.02681 0.04434 1.37679 A62 1.94322 -0.00040 -0.03935 -0.00620 -0.04547 1.89775 A63 2.05469 0.00006 -0.00239 -0.00433 -0.00686 2.04783 A64 2.02938 0.00004 -0.01162 0.01788 0.00602 2.03541 A65 2.15148 -0.00017 -0.00662 -0.00786 -0.01997 2.13151 A66 0.84110 0.00013 -0.01688 -0.00439 -0.02231 0.81879 A67 0.82386 0.00097 -0.01144 -0.00462 -0.01693 0.80693 A68 2.15956 0.00190 0.02097 0.01046 0.03107 2.19062 A69 0.73345 0.00068 -0.00541 -0.00015 -0.00642 0.72703 A70 2.06635 0.00123 -0.00311 0.01171 0.00797 2.07432 A71 1.36198 0.00180 0.03762 0.01524 0.05349 1.41547 A72 2.14405 0.00069 0.02304 -0.00061 0.02193 2.16598 A73 1.36615 0.00110 0.00363 0.01271 0.01653 1.38268 A74 1.45845 0.00087 0.02877 0.01333 0.04283 1.50129 A75 2.11349 -0.00145 -0.00756 -0.00076 -0.01025 2.10324 A76 2.10614 -0.00019 -0.00257 -0.00854 -0.01403 2.09210 A77 2.01715 0.00088 -0.00673 0.00128 -0.00723 2.00992 A78 0.83260 0.00068 -0.00607 -0.00223 -0.00953 0.82307 A79 0.83923 0.00103 -0.00681 -0.00766 -0.01519 0.82404 A80 2.16007 0.00193 0.01958 0.00930 0.02863 2.18870 A81 0.74495 0.00064 -0.00705 -0.00167 -0.00975 0.73520 A82 2.10210 0.00142 -0.00744 0.00761 0.00019 2.10229 A83 1.41897 0.00099 0.02265 0.00743 0.03134 1.45031 A84 2.10454 0.00097 0.05502 -0.00109 0.05380 2.15834 A85 1.43051 0.00153 -0.00196 0.00915 0.00798 1.43849 A86 1.39196 0.00103 0.02425 0.01936 0.04383 1.43578 A87 2.12967 -0.00206 -0.00985 -0.00809 -0.02121 2.10846 A88 2.12374 -0.00083 -0.00422 -0.01300 -0.02259 2.10115 A89 1.99386 0.00210 -0.00451 0.01493 0.00803 2.00188 D1 -3.04020 0.00190 0.03717 0.02666 0.06217 -2.97803 D2 -0.23738 -0.00082 -0.06981 0.00480 -0.06417 -0.30155 D3 1.61701 0.00028 -0.01323 0.00952 -0.00287 1.61415 D4 0.40055 0.00240 0.12602 0.01496 0.13732 0.53787 D5 -3.07982 -0.00032 0.01904 -0.00691 0.01098 -3.06884 D6 -1.22542 0.00078 0.07561 -0.00219 0.07228 -1.15314 D7 1.31379 0.00089 0.05980 0.01285 0.06957 1.38336 D8 -2.16658 -0.00182 -0.04718 -0.00902 -0.05677 -2.22335 D9 -0.31219 -0.00072 0.00939 -0.00430 0.00454 -0.30765 D10 1.67108 0.00098 0.04795 0.01366 0.06056 1.73164 D11 -1.80929 -0.00174 -0.05902 -0.00820 -0.06578 -1.87506 D12 0.04511 -0.00064 -0.00245 -0.00348 -0.00447 0.04063 D13 3.09119 -0.00173 -0.02210 -0.02870 -0.04997 3.04121 D14 0.20978 0.00137 0.06603 0.00542 0.07101 0.28079 D15 -2.23339 -0.00069 0.01400 -0.00965 0.00399 -2.22940 D16 -1.47149 -0.00061 -0.01055 -0.01778 -0.02947 -1.50095 D17 -0.34900 -0.00227 -0.11100 -0.01722 -0.12565 -0.47465 D18 3.05278 0.00084 -0.02287 0.01690 -0.00466 3.04811 D19 0.60961 -0.00123 -0.07490 0.00183 -0.07169 0.53792 D20 1.37151 -0.00114 -0.09945 -0.00630 -0.10514 1.26636 D21 -1.22802 -0.00065 -0.03494 -0.01667 -0.05107 -1.27909 D22 2.17376 0.00245 0.05320 0.01745 0.06992 2.24368 D23 -0.26941 0.00039 0.00117 0.00238 0.00289 -0.26652 D24 0.49249 0.00048 -0.02338 -0.00575 -0.03056 0.46193 D25 -1.55784 -0.00108 -0.02533 -0.01822 -0.04378 -1.60161 D26 1.84394 0.00202 0.06280 0.01590 0.07721 1.92115 D27 -0.59923 -0.00004 0.01077 0.00083 0.01018 -0.58905 D28 0.16267 0.00004 -0.01378 -0.00730 -0.02327 0.13940 D29 -2.42369 -0.00012 0.01078 -0.00695 0.00375 -2.41994 D30 2.41531 -0.00009 -0.00319 0.00607 0.00268 2.41799 D31 3.05787 0.00003 0.00175 0.01526 0.01721 3.07508 D32 -1.63929 -0.00011 0.01208 -0.01580 -0.00374 -1.64304 D33 -3.08349 -0.00009 -0.00188 -0.00278 -0.00481 -3.08830 D34 -2.44092 0.00003 0.00305 0.00641 0.00971 -2.43121 D35 -3.07589 -0.00011 -0.00602 -0.00231 -0.00818 -3.08407 D36 1.76310 -0.00009 -0.01998 0.01071 -0.00925 1.75386 D37 2.40567 0.00003 -0.01505 0.01990 0.00528 2.41095 D38 -2.48550 0.00003 0.00274 0.00117 0.00402 -2.48148 D39 -1.47348 0.00047 0.00915 0.00548 0.01510 -1.45838 D40 -2.11364 0.00045 0.00884 0.00562 0.01464 -2.09901 D41 1.67576 -0.00053 0.01646 -0.00635 0.01098 1.68674 D42 2.68778 -0.00009 0.02288 -0.00203 0.02205 2.70984 D43 2.04761 -0.00011 0.02257 -0.00190 0.02159 2.06920 D44 2.15941 -0.00090 -0.00863 -0.00671 -0.01506 2.14435 D45 -3.11175 -0.00045 -0.00221 -0.00239 -0.00399 -3.11573 D46 2.53127 -0.00047 -0.00252 -0.00226 -0.00445 2.52682 D47 2.61276 -0.00121 -0.01140 -0.00342 -0.01427 2.59849 D48 -2.65840 -0.00077 -0.00499 0.00089 -0.00320 -2.66160 D49 2.98462 -0.00078 -0.00530 0.00103 -0.00366 2.98096 D50 2.52431 -0.00022 -0.00661 -0.00404 -0.01082 2.51349 D51 1.49897 -0.00026 -0.00302 -0.00672 -0.00944 1.48953 D52 1.97744 0.00032 -0.00418 0.00566 0.00096 1.97841 D53 -1.63342 0.00008 -0.02973 0.00275 -0.02763 -1.66105 D54 -2.65876 0.00003 -0.02615 0.00006 -0.02625 -2.68501 D55 -2.18029 0.00061 -0.02731 0.01244 -0.01585 -2.19613 D56 -2.00766 0.00021 -0.01153 -0.00082 -0.01352 -2.02118 D57 -3.03300 0.00016 -0.00794 -0.00350 -0.01214 -3.04514 D58 -2.55453 0.00075 -0.00910 0.00888 -0.00174 -2.55627 D59 -2.45985 0.00028 -0.00232 -0.00360 -0.00764 -2.46749 D60 2.79800 0.00023 0.00127 -0.00629 -0.00626 2.79174 D61 -3.00672 0.00081 0.00010 0.00609 0.00414 -3.00257 D62 2.53033 -0.00031 0.01267 -0.00489 0.00887 2.53919 D63 2.99481 -0.00061 0.00290 -0.00226 0.00253 2.99734 D64 -2.14699 0.00037 0.01103 0.01780 0.02918 -2.11780 D65 2.04002 -0.00006 0.04013 -0.00427 0.03641 2.07643 D66 2.15111 -0.00042 0.00533 -0.00515 0.00111 2.15222 D67 2.61559 -0.00072 -0.00443 -0.00251 -0.00523 2.61037 D68 -2.52621 0.00027 0.00370 0.01755 0.02143 -2.50478 D69 1.66080 -0.00017 0.03280 -0.00453 0.02866 1.68945 D70 -3.10676 -0.00029 0.00183 -0.00508 -0.00280 -3.10956 D71 -2.64228 -0.00060 -0.00793 -0.00244 -0.00914 -2.65141 D72 -1.50089 0.00039 0.00019 0.01762 0.01751 -1.48337 D73 2.68611 -0.00005 0.02930 -0.00446 0.02475 2.71086 D74 -1.93048 -0.00136 -0.02227 -0.00699 -0.02893 -1.95941 D75 -2.57895 0.00080 -0.00612 0.00954 0.00286 -2.57610 D76 -3.02659 0.00104 -0.00467 0.00589 0.00059 -3.02600 D77 -2.20103 0.00041 -0.02178 0.01418 -0.00844 -2.20947 D78 -2.04023 0.00074 0.00211 0.00286 0.00458 -2.03566 D79 -2.48787 0.00098 0.00356 -0.00080 0.00231 -2.48556 D80 -1.66231 0.00035 -0.01355 0.00749 -0.00671 -1.66903 D81 -3.03830 0.00022 -0.00569 -0.00321 -0.00957 -3.04788 D82 2.79724 0.00046 -0.00423 -0.00687 -0.01184 2.78541 D83 -2.66038 -0.00017 -0.02135 0.00143 -0.02087 -2.68125 D84 2.04335 0.00181 0.00359 0.01009 0.01144 2.05480 D85 -1.03424 0.00235 0.01221 0.01565 0.02557 -1.00867 D86 0.93333 -0.00177 -0.01422 -0.00673 -0.01980 0.91353 D87 -0.32564 -0.00040 0.01113 -0.00417 0.00799 -0.31765 D88 1.35223 0.00053 0.02637 0.01227 0.03816 1.39039 D89 -2.12620 -0.00200 -0.04368 -0.01569 -0.05870 -2.18489 D90 0.04119 -0.00020 -0.00258 -0.00449 -0.00459 0.03660 D91 1.71905 0.00074 0.01266 0.01195 0.02559 1.74464 D92 -1.75938 -0.00180 -0.05738 -0.01602 -0.07127 -1.83064 D93 1.53087 0.00091 -0.00085 0.02263 0.02262 1.55349 D94 -3.07445 0.00184 0.01439 0.03908 0.05280 -3.02166 D95 -0.26970 -0.00070 -0.05565 0.01111 -0.04406 -0.31376 D96 -1.27146 0.00114 0.08680 -0.00045 0.08570 -1.18575 D97 0.40641 0.00207 0.10204 0.01599 0.11588 0.52229 D98 -3.07202 -0.00046 0.03199 -0.01197 0.01902 -3.05300 D99 0.49340 0.00072 -0.01366 -0.00605 -0.01951 0.47389 D100 -1.25636 -0.00064 -0.04473 -0.01208 -0.05476 -1.31112 D101 2.18641 0.00224 0.05257 0.01066 0.06276 2.24917 D102 0.16511 0.00038 -0.00916 -0.00836 -0.01770 0.14741 D103 -1.58465 -0.00098 -0.04024 -0.01439 -0.05295 -1.63760 D104 1.85812 0.00190 0.05707 0.00835 0.06458 1.92269 D105 -1.42239 -0.00068 0.01243 -0.02602 -0.01436 -1.43675 D106 3.11103 -0.00204 -0.01865 -0.03205 -0.04961 3.06143 D107 0.27062 0.00083 0.07865 -0.00930 0.06792 0.33853 D108 1.38445 -0.00091 -0.07294 -0.00713 -0.07928 1.30517 D109 -0.36531 -0.00227 -0.10402 -0.01316 -0.11453 -0.47984 D110 3.07746 0.00061 -0.00672 0.00959 0.00300 3.08046 Item Value Threshold Converged? Maximum Force 0.004460 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.118875 0.001800 NO RMS Displacement 0.024026 0.001200 NO Predicted change in Energy=-3.557098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273821 0.168994 0.203563 2 1 0 -1.981087 -0.793157 -0.180525 3 6 0 -1.968196 1.281774 -0.558787 4 6 0 -3.271122 0.198849 1.152166 5 1 0 -2.100643 2.267565 -0.158271 6 1 0 -1.230713 1.209443 -1.337539 7 1 0 -3.533387 1.121984 1.631418 8 1 0 -3.564315 -0.688168 1.683323 9 6 0 -4.740255 1.393434 -0.866883 10 1 0 -5.017614 2.324661 -0.399784 11 6 0 -3.755012 1.437572 -1.832734 12 6 0 -5.030520 0.241313 -0.167925 13 1 0 -3.516247 0.564398 -2.406756 14 1 0 -3.502855 2.373197 -2.297783 15 1 0 -4.851033 -0.723625 -0.600575 16 1 0 -5.764603 0.252017 0.617198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076545 0.000000 3 C 1.383064 2.109167 0.000000 4 C 1.376717 2.103410 2.407843 0.000000 5 H 2.136566 3.063136 1.072259 2.714195 0.000000 6 H 2.132042 2.431491 1.074972 3.373900 1.807504 7 H 2.129194 3.059500 2.696731 1.072681 2.562830 8 H 2.142379 2.447767 3.384572 1.074657 3.777587 9 C 2.954388 3.586819 2.791363 2.768022 2.869458 10 H 3.541092 4.357678 3.226739 3.158775 2.927509 11 C 2.819526 3.294352 2.199983 3.267754 2.495927 12 C 2.782557 3.220143 3.257785 2.199983 3.562299 13 H 2.917830 3.025850 2.515169 3.586033 3.156010 14 H 3.553277 4.101750 2.563297 4.084562 2.560249 15 H 2.843489 2.901356 3.511997 2.533610 4.087481 16 H 3.516184 4.005464 4.105613 2.550778 4.253045 6 7 8 9 10 6 H 0.000000 7 H 3.758279 0.000000 8 H 4.262890 1.811161 0.000000 9 C 3.545737 2.787781 3.495633 0.000000 10 H 4.057550 2.788394 3.940628 1.078097 0.000000 11 C 2.582508 3.485551 4.113124 1.380406 2.105810 12 C 4.091919 2.500925 2.537875 1.378470 2.096250 13 H 2.604414 4.076523 4.277846 2.134644 3.062771 14 H 2.727457 4.123723 5.022444 2.130392 2.428838 15 H 4.169722 3.181864 2.621658 2.136617 3.059430 16 H 5.029296 2.600733 2.619511 2.134155 2.426540 11 12 13 14 15 11 C 0.000000 12 C 2.414445 0.000000 13 H 1.071888 2.722089 0.000000 14 H 1.074825 3.378607 1.812129 0.000000 15 H 2.718502 1.072616 2.589005 3.780001 0.000000 16 H 3.383218 1.074901 3.781136 4.255823 1.808165 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 -1.453251 -0.004203 0.302205 2 1 0 -1.751116 -0.031393 1.336365 3 6 0 -1.062714 1.215969 -0.218877 4 6 0 -1.070646 -1.191054 -0.281189 5 1 0 -0.901292 1.329842 -1.272781 6 1 0 -1.320597 2.123699 0.295991 7 1 0 -0.854224 -1.231894 -1.331016 8 1 0 -1.303238 -2.137350 0.171927 9 6 0 1.437957 -0.021321 -0.305276 10 1 0 1.674942 -0.058088 -1.356361 11 6 0 1.092218 1.205834 0.223946 12 6 0 1.055557 -1.207598 0.283533 13 1 0 0.953927 1.323367 1.280358 14 1 0 1.339177 2.106779 -0.307616 15 1 0 0.875497 -1.263775 1.339435 16 1 0 1.292187 -2.146941 -0.182356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5632785 3.6793876 2.3401242 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 228.0453183323 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) = -231.613271520 A.U. after 13 cycles Convg = 0.9887D-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 -0.006473342 -0.000915915 -0.007403398 2 1 0.003479381 0.000150886 0.002564907 3 6 -0.007109589 0.001893741 -0.008794894 4 6 -0.014256119 -0.001575179 -0.005108128 5 1 0.000407629 -0.000072847 0.001949781 6 1 0.000380423 0.000179670 0.000838912 7 1 0.002036974 0.000063186 0.001344365 8 1 0.003985460 0.000195197 0.001209489 9 6 0.006106678 0.001129576 0.007834067 10 1 -0.004555621 0.000009531 -0.004659143 11 6 0.013356127 0.000475427 0.006357873 12 6 0.006536589 -0.000774385 0.009205585 13 1 -0.001527471 -0.000959537 -0.000787967 14 1 -0.001346144 -0.000814844 -0.001161512 15 1 -0.000119558 0.000351209 -0.001889932 16 1 -0.000901417 0.000664285 -0.001500005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014256119 RMS 0.004592051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002785053 RMS 0.000740543 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -4.18D-03 DEPred=-3.56D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 7.20D-01 DXNew= 1.4270D+00 2.1601D+00 Trust test= 1.18D+00 RLast= 7.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01214 0.01882 0.01928 0.02594 0.02938 Eigenvalues --- 0.03598 0.03863 0.04054 0.04086 0.04353 Eigenvalues --- 0.04498 0.04840 0.04954 0.05243 0.05545 Eigenvalues --- 0.05859 0.06178 0.06399 0.06688 0.06943 Eigenvalues --- 0.07539 0.07631 0.09496 0.09676 0.09874 Eigenvalues --- 0.10935 0.24838 0.25783 0.26249 0.26380 Eigenvalues --- 0.27107 0.27951 0.28585 0.29273 0.30686 Eigenvalues --- 0.32265 0.32325 0.33552 0.35195 0.36597 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51283119D-04 EMin= 1.21412947D-02 Quartic linear search produced a step of 0.10685. Iteration 1 RMS(Cart)= 0.00557448 RMS(Int)= 0.00010793 Iteration 2 RMS(Cart)= 0.00003392 RMS(Int)= 0.00009902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009902 Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00001255 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001436 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001628 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001802 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03438 -0.00010 -0.00003 -0.00027 -0.00030 2.03408 R2 2.61361 0.00159 0.00227 0.00142 0.00377 2.61738 R3 2.60162 0.00223 0.00208 0.00415 0.00614 2.60776 R4 5.58298 -0.00148 0.02333 -0.01471 0.00875 5.59173 R5 5.32813 -0.00173 0.01542 -0.01463 0.00083 5.32896 R6 5.25827 -0.00100 0.00836 -0.00113 0.00721 5.26548 R7 5.51390 -0.00081 0.01742 -0.00935 0.00820 5.52210 R8 5.37342 -0.00065 0.00862 0.00157 0.01039 5.38381 R9 2.02628 0.00070 -0.00037 0.00190 0.00154 2.02781 R10 2.03140 0.00034 0.00037 -0.00063 -0.00025 2.03115 R11 5.27491 -0.00077 0.00691 0.00052 0.00735 5.28226 R12 4.15737 -0.00279 -0.00001 0.00000 0.00000 4.15736 R13 4.75298 -0.00071 0.00240 0.01284 0.01523 4.76821 R14 4.84393 -0.00120 0.00922 0.00736 0.01659 4.86052 R15 2.02707 0.00052 -0.00001 0.00163 0.00161 2.02868 R16 2.03081 -0.00029 0.00084 -0.00117 -0.00028 2.03053 R17 5.23080 -0.00140 0.01574 -0.00676 0.00906 5.23986 R18 5.96922 0.00023 0.02113 0.02726 0.04823 6.01745 R19 4.15736 -0.00249 -0.00001 0.00000 0.00000 4.15736 R20 4.78783 -0.00073 -0.00007 0.00760 0.00756 4.79539 R21 4.82027 -0.00099 0.00681 0.01031 0.01715 4.83742 R22 5.42249 -0.00014 0.01012 0.00264 0.01299 5.43548 R23 4.71662 -0.00079 0.00467 0.01193 0.01669 4.73330 R24 4.88023 -0.00142 0.00410 0.00500 0.00909 4.88932 R25 5.26814 -0.00028 0.01807 0.00697 0.02517 5.29332 R26 4.72606 -0.00053 0.00177 0.01243 0.01415 4.74021 R27 4.79589 -0.00054 0.01238 0.01742 0.02978 4.82567 R28 2.03731 -0.00089 0.00061 -0.00186 -0.00115 2.03616 R29 2.60859 0.00231 0.00211 0.00419 0.00623 2.61481 R30 2.60493 0.00109 0.00211 0.00060 0.00282 2.60775 R31 2.02557 0.00089 0.00032 0.00217 0.00243 2.02801 R32 2.03112 0.00014 0.00066 -0.00045 0.00022 2.03134 R33 2.02695 0.00073 -0.00078 0.00209 0.00130 2.02825 R34 2.03127 0.00009 0.00033 -0.00062 -0.00028 2.03099 A1 2.05142 -0.00004 -0.00020 0.00173 0.00153 2.05296 A2 2.05126 0.00004 0.00016 0.00120 0.00129 2.05255 A3 2.05799 0.00090 0.00105 0.01159 0.01262 2.07061 A4 1.86220 0.00060 0.00167 0.00817 0.00981 1.87201 A5 1.81830 0.00074 0.00292 0.01050 0.01339 1.83170 A6 1.48842 0.00034 0.00276 0.00675 0.00953 1.49795 A7 1.43538 0.00055 0.00371 0.01025 0.01398 1.44936 A8 2.12049 0.00025 -0.00234 0.00387 0.00124 2.12173 A9 1.69554 0.00047 -0.00678 0.00638 -0.00045 1.69509 A10 1.87232 0.00021 -0.00793 0.00467 -0.00332 1.86900 A11 1.67832 0.00045 -0.00348 0.00442 0.00092 1.67924 A12 1.88076 0.00027 -0.00492 0.00236 -0.00258 1.87817 A13 0.74398 0.00053 -0.00280 0.00177 -0.00101 0.74297 A14 0.75390 0.00023 -0.00273 -0.00035 -0.00311 0.75080 A15 0.89109 0.00092 -0.00198 0.00280 0.00078 0.89187 A16 1.00138 0.00058 -0.00283 -0.00041 -0.00328 0.99810 A17 0.99464 0.00073 -0.00240 0.00118 -0.00126 0.99338 A18 0.93180 0.00025 -0.00268 -0.00284 -0.00557 0.92624 A19 2.10193 -0.00095 -0.00286 -0.00572 -0.00889 2.09303 A20 2.09068 -0.00002 -0.00182 0.00172 -0.00040 2.09028 A21 2.19473 -0.00005 0.00594 -0.00848 -0.00253 2.19220 A22 2.00116 0.00048 0.00005 0.00359 0.00336 2.00452 A23 2.04951 0.00116 0.00266 0.00650 0.00916 2.05866 A24 1.35718 0.00096 0.00368 0.01014 0.01389 1.37106 A25 2.21935 0.00110 0.00178 0.00431 0.00606 2.22541 A26 1.44123 0.00057 0.00257 0.00606 0.00867 1.44990 A27 1.51869 0.00040 0.00220 0.00119 0.00345 1.52214 A28 0.82178 0.00054 -0.00071 -0.00079 -0.00157 0.82021 A29 0.81416 0.00062 -0.00119 0.00036 -0.00088 0.81328 A30 0.72950 0.00041 -0.00096 -0.00128 -0.00230 0.72720 A31 2.09858 -0.00073 -0.00153 -0.00319 -0.00503 2.09355 A32 2.11799 -0.00031 -0.00180 -0.00385 -0.00600 2.11199 A33 1.64746 -0.00040 0.00215 -0.00497 -0.00280 1.64466 A34 2.17011 -0.00003 0.00274 -0.00326 -0.00055 2.16957 A35 2.00733 0.00042 -0.00011 0.00180 0.00128 2.00861 A36 1.05315 0.00070 0.00320 0.00984 0.01307 1.06622 A37 2.06003 0.00108 0.00085 0.00638 0.00720 2.06723 A38 1.40682 0.00083 0.00103 0.00668 0.00780 1.41462 A39 2.17965 0.00145 0.00500 0.01154 0.01657 2.19622 A40 2.27506 0.00119 0.00435 0.01041 0.01480 2.28986 A41 1.44171 0.00109 0.00642 0.01061 0.01718 1.45889 A42 1.42444 0.00107 0.00718 0.01184 0.01909 1.44353 A43 0.82515 0.00028 -0.00195 -0.00139 -0.00342 0.82173 A44 0.82194 0.00041 -0.00227 0.00037 -0.00194 0.81999 A45 0.72277 -0.00001 -0.00284 -0.00288 -0.00578 0.71699 A46 1.11560 0.00001 -0.00312 -0.00479 -0.00799 1.10761 A47 0.85323 0.00010 -0.00282 -0.00168 -0.00453 0.84870 A48 0.72715 0.00046 -0.00041 0.00002 -0.00048 0.72667 A49 0.75073 0.00031 -0.00282 0.00028 -0.00259 0.74815 A50 0.75763 0.00047 -0.00320 0.00115 -0.00204 0.75559 A51 1.99960 0.00149 0.00165 0.01996 0.02158 2.02118 A52 0.89585 0.00097 -0.00190 0.00262 0.00066 0.89651 A53 1.00898 0.00073 -0.00264 0.00085 -0.00186 1.00712 A54 1.81545 0.00119 0.00239 0.01354 0.01590 1.83135 A55 1.69080 0.00049 -0.00611 0.00590 -0.00028 1.69052 A56 1.00404 0.00064 -0.00299 0.00034 -0.00270 1.00134 A57 1.71666 0.00027 -0.00373 0.00118 -0.00258 1.71408 A58 0.93988 0.00033 -0.00316 -0.00171 -0.00492 0.93496 A59 1.43693 0.00098 0.00290 0.01256 0.01562 1.45255 A60 1.89980 0.00022 -0.00802 0.00314 -0.00495 1.89485 A61 1.37679 0.00098 0.00474 0.01949 0.02419 1.40098 A62 1.89775 0.00006 -0.00486 0.00090 -0.00400 1.89375 A63 2.04783 0.00014 -0.00073 -0.00003 -0.00078 2.04705 A64 2.03541 0.00006 0.00064 0.00725 0.00783 2.04324 A65 2.13151 0.00020 -0.00213 0.00176 -0.00065 2.13086 A66 0.81879 0.00045 -0.00238 0.00018 -0.00227 0.81652 A67 0.80693 0.00063 -0.00181 0.00179 -0.00008 0.80685 A68 2.19062 0.00125 0.00332 0.00737 0.01068 2.20131 A69 0.72703 0.00049 -0.00069 -0.00016 -0.00091 0.72612 A70 2.07432 0.00113 0.00085 0.00709 0.00786 2.08218 A71 1.41547 0.00083 0.00572 0.00842 0.01419 1.42966 A72 2.16598 0.00027 0.00234 -0.00163 0.00068 2.16665 A73 1.38268 0.00084 0.00177 0.00926 0.01106 1.39374 A74 1.50129 0.00054 0.00458 0.00228 0.00695 1.50824 A75 2.10324 -0.00083 -0.00110 -0.00464 -0.00590 2.09733 A76 2.09210 -0.00006 -0.00150 0.00067 -0.00109 2.09102 A77 2.00992 0.00024 -0.00077 -0.00011 -0.00109 2.00883 A78 0.82307 0.00050 -0.00102 -0.00033 -0.00145 0.82163 A79 0.82404 0.00046 -0.00162 -0.00136 -0.00305 0.82098 A80 2.18870 0.00130 0.00306 0.00730 0.01037 2.19907 A81 0.73520 0.00023 -0.00104 -0.00190 -0.00304 0.73216 A82 2.10229 0.00087 0.00002 0.00297 0.00299 2.10528 A83 1.45031 0.00068 0.00335 0.00608 0.00957 1.45988 A84 2.15834 -0.00001 0.00575 -0.00580 -0.00008 2.15826 A85 1.43849 0.00086 0.00085 0.00552 0.00647 1.44496 A86 1.43578 0.00081 0.00468 0.00848 0.01321 1.44899 A87 2.10846 -0.00109 -0.00227 -0.00856 -0.01106 2.09740 A88 2.10115 -0.00016 -0.00241 0.00145 -0.00131 2.09984 A89 2.00188 0.00071 0.00086 0.00478 0.00537 2.00725 D1 -2.97803 0.00123 0.00664 0.01353 0.02001 -2.95802 D2 -0.30155 0.00014 -0.00686 0.01347 0.00668 -0.29487 D3 1.61415 0.00067 -0.00031 0.00957 0.00930 1.62345 D4 0.53787 0.00046 0.01467 -0.00706 0.00735 0.54522 D5 -3.06884 -0.00063 0.00117 -0.00712 -0.00598 -3.07482 D6 -1.15314 -0.00010 0.00772 -0.01102 -0.00336 -1.15649 D7 1.38336 0.00009 0.00743 -0.00319 0.00403 1.38739 D8 -2.22335 -0.00100 -0.00607 -0.00325 -0.00930 -2.23264 D9 -0.30765 -0.00046 0.00048 -0.00715 -0.00667 -0.31432 D10 1.73164 0.00048 0.00647 -0.00145 0.00490 1.73654 D11 -1.87506 -0.00061 -0.00703 -0.00151 -0.00843 -1.88350 D12 0.04063 -0.00007 -0.00048 -0.00541 -0.00581 0.03482 D13 3.04121 -0.00144 -0.00534 -0.01990 -0.02515 3.01607 D14 0.28079 0.00039 0.00759 -0.00409 0.00340 0.28419 D15 -2.22940 -0.00066 0.00043 -0.01050 -0.01007 -2.23947 D16 -1.50095 -0.00087 -0.00315 -0.01537 -0.01860 -1.51955 D17 -0.47465 -0.00069 -0.01343 0.00079 -0.01245 -0.48710 D18 3.04811 0.00115 -0.00050 0.01661 0.01610 3.06422 D19 0.53792 0.00010 -0.00766 0.01019 0.00263 0.54055 D20 1.26636 -0.00012 -0.01123 0.00533 -0.00589 1.26047 D21 -1.27909 -0.00044 -0.00546 -0.00721 -0.01260 -1.29169 D22 2.24368 0.00139 0.00747 0.00861 0.01595 2.25963 D23 -0.26652 0.00034 0.00031 0.00219 0.00248 -0.26404 D24 0.46193 0.00013 -0.00327 -0.00268 -0.00605 0.45588 D25 -1.60161 -0.00088 -0.00468 -0.01020 -0.01482 -1.61643 D26 1.92115 0.00095 0.00825 0.00562 0.01373 1.93488 D27 -0.58905 -0.00009 0.00109 -0.00080 0.00026 -0.58879 D28 0.13940 -0.00031 -0.00249 -0.00567 -0.00827 0.13113 D29 -2.41994 -0.00017 0.00040 -0.00358 -0.00318 -2.42312 D30 2.41799 -0.00001 0.00029 0.00074 0.00103 2.41902 D31 3.07508 0.00004 0.00184 0.00690 0.00879 3.08387 D32 -1.64304 -0.00027 -0.00040 -0.00845 -0.00887 -1.65191 D33 -3.08830 -0.00011 -0.00051 -0.00414 -0.00466 -3.09296 D34 -2.43121 -0.00006 0.00104 0.00202 0.00310 -2.42811 D35 -3.08407 0.00001 -0.00087 -0.00217 -0.00305 -3.08712 D36 1.75386 0.00017 -0.00099 0.00214 0.00116 1.75502 D37 2.41095 0.00022 0.00056 0.00830 0.00892 2.41987 D38 -2.48148 0.00020 0.00043 0.00343 0.00388 -2.47760 D39 -1.45838 0.00035 0.00161 0.00218 0.00382 -1.45455 D40 -2.09901 0.00045 0.00156 0.01016 0.01175 -2.08726 D41 1.68674 -0.00022 0.00117 -0.00223 -0.00099 1.68575 D42 2.70984 -0.00006 0.00236 -0.00348 -0.00104 2.70880 D43 2.06920 0.00004 0.00231 0.00450 0.00688 2.07609 D44 2.14435 -0.00050 -0.00161 -0.00452 -0.00611 2.13824 D45 -3.11573 -0.00035 -0.00043 -0.00577 -0.00617 -3.12190 D46 2.52682 -0.00025 -0.00048 0.00221 0.00175 2.52857 D47 2.59849 -0.00038 -0.00152 -0.00329 -0.00480 2.59369 D48 -2.66160 -0.00022 -0.00034 -0.00454 -0.00485 -2.66645 D49 2.98096 -0.00012 -0.00039 0.00344 0.00307 2.98402 D50 2.51349 -0.00035 -0.00116 -0.00692 -0.00810 2.50539 D51 1.48953 -0.00020 -0.00101 -0.00502 -0.00600 1.48353 D52 1.97841 -0.00014 0.00010 -0.00369 -0.00364 1.97477 D53 -1.66105 0.00000 -0.00295 0.00041 -0.00258 -1.66363 D54 -2.68501 0.00015 -0.00281 0.00230 -0.00048 -2.68549 D55 -2.19613 0.00022 -0.00169 0.00363 0.00188 -2.19425 D56 -2.02118 -0.00004 -0.00144 -0.00421 -0.00571 -2.02689 D57 -3.04514 0.00011 -0.00130 -0.00231 -0.00361 -3.04875 D58 -2.55627 0.00017 -0.00019 -0.00098 -0.00124 -2.55751 D59 -2.46749 -0.00015 -0.00082 -0.00562 -0.00651 -2.47400 D60 2.79174 0.00001 -0.00067 -0.00373 -0.00441 2.78732 D61 -3.00257 0.00007 0.00044 -0.00240 -0.00205 -3.00462 D62 2.53919 -0.00017 0.00095 -0.00003 0.00096 2.54015 D63 2.99734 -0.00016 0.00027 0.00038 0.00073 2.99807 D64 -2.11780 0.00057 0.00312 0.01545 0.01862 -2.09919 D65 2.07643 0.00000 0.00389 0.00180 0.00574 2.08217 D66 2.15222 -0.00029 0.00012 -0.00530 -0.00515 2.14706 D67 2.61037 -0.00028 -0.00056 -0.00489 -0.00538 2.60498 D68 -2.50478 0.00045 0.00229 0.01018 0.01251 -2.49228 D69 1.68945 -0.00013 0.00306 -0.00347 -0.00038 1.68908 D70 -3.10956 -0.00030 -0.00030 -0.00694 -0.00723 -3.11679 D71 -2.65141 -0.00029 -0.00098 -0.00653 -0.00746 -2.65887 D72 -1.48337 0.00043 0.00187 0.00854 0.01043 -1.47295 D73 2.71086 -0.00014 0.00264 -0.00511 -0.00245 2.70841 D74 -1.95941 -0.00041 -0.00309 -0.00314 -0.00626 -1.96567 D75 -2.57610 0.00040 0.00031 0.00324 0.00355 -2.57255 D76 -3.02600 0.00034 0.00006 0.00262 0.00270 -3.02330 D77 -2.20947 0.00024 -0.00090 0.00700 0.00610 -2.20337 D78 -2.03566 0.00041 0.00049 -0.00099 -0.00054 -2.03619 D79 -2.48556 0.00036 0.00025 -0.00161 -0.00139 -2.48695 D80 -1.66903 0.00025 -0.00072 0.00278 0.00201 -1.66701 D81 -3.04788 0.00009 -0.00102 -0.00154 -0.00261 -3.05049 D82 2.78541 0.00003 -0.00126 -0.00216 -0.00346 2.78194 D83 -2.68125 -0.00007 -0.00223 0.00222 -0.00006 -2.68131 D84 2.05480 0.00055 0.00122 0.00297 0.00406 2.05886 D85 -1.00867 0.00113 0.00273 0.00915 0.01177 -0.99690 D86 0.91353 -0.00070 -0.00212 0.00053 -0.00156 0.91197 D87 -0.31765 -0.00031 0.00085 -0.00680 -0.00589 -0.32354 D88 1.39039 0.00041 0.00408 0.00140 0.00541 1.39580 D89 -2.18489 -0.00127 -0.00627 -0.00938 -0.01559 -2.20048 D90 0.03660 0.00000 -0.00049 -0.00626 -0.00662 0.02998 D91 1.74464 0.00072 0.00273 0.00194 0.00468 1.74932 D92 -1.83064 -0.00096 -0.00762 -0.00884 -0.01632 -1.84696 D93 1.55349 0.00122 0.00242 0.01695 0.01940 1.57289 D94 -3.02166 0.00194 0.00564 0.02514 0.03070 -2.99095 D95 -0.31376 0.00026 -0.00471 0.01437 0.00971 -0.30405 D96 -1.18575 0.00010 0.00916 -0.00988 -0.00075 -1.18651 D97 0.52229 0.00082 0.01238 -0.00168 0.01055 0.53284 D98 -3.05300 -0.00086 0.00203 -0.01245 -0.01045 -3.06345 D99 0.47389 0.00019 -0.00209 -0.00502 -0.00711 0.46678 D100 -1.31112 -0.00013 -0.00585 -0.00154 -0.00724 -1.31836 D101 2.24917 0.00121 0.00671 0.00382 0.01043 2.25960 D102 0.14741 -0.00021 -0.00189 -0.00749 -0.00936 0.13804 D103 -1.63760 -0.00053 -0.00566 -0.00401 -0.00950 -1.64710 D104 1.92269 0.00081 0.00690 0.00135 0.00817 1.93087 D105 -1.43675 -0.00149 -0.00153 -0.02632 -0.02790 -1.46466 D106 3.06143 -0.00181 -0.00530 -0.02284 -0.02804 3.03339 D107 0.33853 -0.00047 0.00726 -0.01748 -0.01037 0.32816 D108 1.30517 -0.00036 -0.00847 -0.00124 -0.00964 1.29553 D109 -0.47984 -0.00068 -0.01224 0.00224 -0.00978 -0.48962 D110 3.08046 0.00066 0.00032 0.00760 0.00789 3.08835 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.032681 0.001800 NO RMS Displacement 0.005578 0.001200 NO Predicted change in Energy=-4.162826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272384 0.166870 0.202306 2 1 0 -1.969198 -0.794184 -0.175930 3 6 0 -1.966479 1.282479 -0.559420 4 6 0 -3.272126 0.193376 1.153160 5 1 0 -2.096337 2.264452 -0.146685 6 1 0 -1.224708 1.212580 -1.334126 7 1 0 -3.524234 1.116240 1.640228 8 1 0 -3.549724 -0.695407 1.689423 9 6 0 -4.742471 1.396586 -0.866460 10 1 0 -5.033242 2.331731 -0.417078 11 6 0 -3.753415 1.437785 -1.833256 12 6 0 -5.033466 0.244986 -0.164008 13 1 0 -3.524569 0.561106 -2.408381 14 1 0 -3.508006 2.370886 -2.307170 15 1 0 -4.857135 -0.716428 -0.607374 16 1 0 -5.773929 0.257196 0.614876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076387 0.000000 3 C 1.385059 2.111777 0.000000 4 C 1.379968 2.106983 2.413254 0.000000 5 H 2.133691 3.061416 1.073072 2.713196 0.000000 6 H 2.133485 2.433678 1.074840 3.378949 1.810024 7 H 2.129801 3.060439 2.700498 1.073532 2.559363 8 H 2.141644 2.446908 3.387624 1.074511 3.774174 9 C 2.959018 3.601021 2.795250 2.772814 2.876333 10 H 3.562667 4.383818 3.244415 3.184296 2.950094 11 C 2.819963 3.303309 2.199981 3.270914 2.504757 12 C 2.786370 3.235701 3.261771 2.199980 3.564445 13 H 2.922169 3.039709 2.523228 3.589363 3.171199 14 H 3.561168 4.114339 2.572074 4.095250 2.582989 15 H 2.848987 2.921022 3.514800 2.537612 4.088995 16 H 3.526923 4.025761 4.114226 2.559851 4.258373 6 7 8 9 10 6 H 0.000000 7 H 3.760836 0.000000 8 H 4.264736 1.812495 0.000000 9 C 3.553481 2.801103 3.511641 0.000000 10 H 4.074115 2.826133 3.975140 1.077491 0.000000 11 C 2.587316 3.495856 4.123260 1.383700 2.107761 12 C 4.100251 2.508412 2.553632 1.379964 2.102034 13 H 2.620649 4.086491 4.286194 2.135142 3.062106 14 H 2.738967 4.142022 5.037524 2.132793 2.429058 15 H 4.176574 3.191709 2.642923 2.131925 3.059166 16 H 5.040514 2.617333 2.647488 2.134590 2.432538 11 12 13 14 15 11 C 0.000000 12 C 2.418200 0.000000 13 H 1.073175 2.722850 0.000000 14 H 1.074940 3.382251 1.812684 0.000000 15 H 2.713231 1.073305 2.579041 3.773720 0.000000 16 H 3.386683 1.074753 3.780485 4.259160 1.811726 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 -1.454896 -0.000765 0.302341 2 1 0 -1.765972 -0.024688 1.332520 3 6 0 -1.061333 1.219504 -0.221530 4 6 0 -1.073012 -1.193059 -0.278100 5 1 0 -0.906911 1.323566 -1.278322 6 1 0 -1.323651 2.128634 0.288325 7 1 0 -0.867150 -1.234948 -1.330876 8 1 0 -1.323888 -2.134591 0.174836 9 6 0 1.440926 -0.023504 -0.305514 10 1 0 1.700549 -0.054458 -1.350801 11 6 0 1.092708 1.205883 0.225501 12 6 0 1.054650 -1.211380 0.281036 13 1 0 0.960679 1.318035 1.284602 14 1 0 1.351360 2.107400 -0.299726 15 1 0 0.881345 -1.259208 1.339177 16 1 0 1.299379 -2.149819 -0.182141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534293 3.6670058 2.3320586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7222808343 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) = -231.613949295 A.U. after 11 cycles Convg = 0.7343D-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 -0.007155053 -0.000016001 -0.006431077 2 1 0.002748487 0.000089764 0.002072421 3 6 -0.008141279 0.000715563 -0.006423918 4 6 -0.010696106 -0.000518600 -0.006512688 5 1 0.000108293 -0.000170519 0.000644097 6 1 0.000245411 0.000290526 0.000678941 7 1 0.001217945 -0.000519833 0.000672013 8 1 0.002889866 0.000178388 0.000831520 9 6 0.007105503 0.001046002 0.005701812 10 1 -0.003790744 -0.000142254 -0.003391914 11 6 0.010628278 -0.000785230 0.007530293 12 6 0.007204825 0.000278760 0.006970574 13 1 -0.000688080 -0.000245788 0.000102507 14 1 -0.001036950 -0.000790654 -0.000771926 15 1 -0.000009491 0.000276895 -0.000445180 16 1 -0.000630905 0.000312983 -0.001227475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010696106 RMS 0.003999652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002474876 RMS 0.000586871 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.78D-04 DEPred=-4.16D-04 R= 1.63D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.4000D+00 4.4337D-01 Trust test= 1.63D+00 RLast= 1.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00998 0.01764 0.01893 0.02362 0.02603 Eigenvalues --- 0.02920 0.03642 0.03992 0.04055 0.04111 Eigenvalues --- 0.04407 0.04529 0.04838 0.05179 0.05564 Eigenvalues --- 0.05636 0.05913 0.06179 0.06408 0.06752 Eigenvalues --- 0.07586 0.07670 0.09519 0.09685 0.09888 Eigenvalues --- 0.10992 0.24782 0.25733 0.26170 0.26316 Eigenvalues --- 0.27016 0.27900 0.28708 0.29431 0.30592 Eigenvalues --- 0.32250 0.32310 0.33610 0.36500 0.37991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.89504105D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.79029 -1.79029 Iteration 1 RMS(Cart)= 0.01173974 RMS(Int)= 0.00033195 Iteration 2 RMS(Cart)= 0.00017566 RMS(Int)= 0.00024353 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024353 Iteration 1 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03408 -0.00003 -0.00054 0.00023 -0.00031 2.03377 R2 2.61738 0.00044 0.00675 -0.00592 0.00104 2.61842 R3 2.60776 0.00052 0.01100 -0.00656 0.00437 2.61213 R4 5.59173 -0.00152 0.01567 -0.03506 -0.01907 5.57267 R5 5.32896 -0.00203 0.00148 -0.03016 -0.02865 5.30031 R6 5.26548 -0.00152 0.01290 -0.01542 -0.00252 5.26296 R7 5.52210 -0.00120 0.01468 -0.03970 -0.02497 5.49713 R8 5.38381 -0.00094 0.01860 -0.01483 0.00355 5.38736 R9 2.02781 0.00048 0.00275 -0.00105 0.00188 2.02970 R10 2.03115 0.00028 -0.00045 -0.00063 -0.00097 2.03018 R11 5.28226 -0.00143 0.01315 -0.01428 -0.00121 5.28104 R12 4.15736 -0.00247 -0.00001 0.00000 0.00000 4.15736 R13 4.76821 -0.00101 0.02726 -0.00005 0.02742 4.79563 R14 4.86052 -0.00117 0.02969 0.00079 0.03039 4.89090 R15 2.02868 0.00025 0.00288 -0.00176 0.00138 2.03006 R16 2.03053 -0.00014 -0.00050 -0.00037 -0.00062 2.02991 R17 5.23986 -0.00152 0.01621 -0.01854 -0.00182 5.23804 R18 6.01745 -0.00001 0.08634 0.00935 0.09443 6.11188 R19 4.15736 -0.00216 -0.00001 0.00000 0.00008 4.15744 R20 4.79539 -0.00098 0.01354 -0.00246 0.01096 4.80635 R21 4.83742 -0.00083 0.03070 0.00600 0.03668 4.87410 R22 5.43548 -0.00061 0.02326 -0.01986 0.00336 5.43884 R23 4.73330 -0.00101 0.02987 0.00036 0.03029 4.76360 R24 4.88932 -0.00127 0.01627 0.00138 0.01753 4.90685 R25 5.29332 -0.00054 0.04507 -0.01138 0.03370 5.32701 R26 4.74021 -0.00079 0.02533 0.00399 0.02927 4.76948 R27 4.82567 -0.00060 0.05331 0.00891 0.06206 4.88773 R28 2.03616 -0.00048 -0.00205 -0.00002 -0.00122 2.03494 R29 2.61481 0.00055 0.01114 -0.00742 0.00388 2.61869 R30 2.60775 0.00038 0.00505 -0.00366 0.00163 2.60939 R31 2.02801 0.00044 0.00436 -0.00208 0.00233 2.03034 R32 2.03134 0.00007 0.00039 -0.00127 -0.00078 2.03057 R33 2.02825 0.00049 0.00233 -0.00129 0.00122 2.02947 R34 2.03099 0.00002 -0.00050 -0.00082 -0.00123 2.02976 A1 2.05296 0.00009 0.00274 0.00447 0.00673 2.05968 A2 2.05255 0.00010 0.00231 0.00228 0.00390 2.05646 A3 2.07061 0.00070 0.02260 0.01106 0.03354 2.10416 A4 1.87201 0.00050 0.01756 0.00630 0.02368 1.89568 A5 1.83170 0.00057 0.02397 0.00856 0.03234 1.86403 A6 1.49795 0.00031 0.01706 0.00397 0.02114 1.51910 A7 1.44936 0.00041 0.02502 0.00773 0.03268 1.48204 A8 2.12173 -0.00001 0.00221 0.00223 0.00429 2.12602 A9 1.69509 0.00016 -0.00081 0.00890 0.00791 1.70300 A10 1.86900 0.00014 -0.00594 0.01208 0.00601 1.87501 A11 1.67924 0.00017 0.00165 0.00680 0.00851 1.68775 A12 1.87817 0.00012 -0.00463 0.00703 0.00228 1.88046 A13 0.74297 0.00030 -0.00181 0.00371 0.00189 0.74485 A14 0.75080 0.00025 -0.00556 0.00356 -0.00201 0.74879 A15 0.89187 0.00046 0.00139 0.00195 0.00335 0.89521 A16 0.99810 0.00037 -0.00587 0.00235 -0.00356 0.99454 A17 0.99338 0.00040 -0.00225 0.00185 -0.00045 0.99293 A18 0.92624 0.00018 -0.00997 0.00106 -0.00897 0.91727 A19 2.09303 -0.00022 -0.01592 0.00535 -0.01052 2.08251 A20 2.09028 -0.00018 -0.00071 0.00125 0.00040 2.09068 A21 2.19220 0.00002 -0.00453 -0.01300 -0.01769 2.17450 A22 2.00452 -0.00003 0.00602 -0.00100 0.00481 2.00933 A23 2.05866 0.00077 0.01639 0.00077 0.01682 2.07548 A24 1.37106 0.00054 0.02486 0.00299 0.02787 1.39894 A25 2.22541 0.00074 0.01084 0.00190 0.01264 2.23805 A26 1.44990 0.00042 0.01552 0.00420 0.01969 1.46959 A27 1.52214 0.00040 0.00618 -0.00167 0.00477 1.52691 A28 0.82021 0.00034 -0.00281 -0.00014 -0.00296 0.81725 A29 0.81328 0.00028 -0.00157 -0.00019 -0.00183 0.81146 A30 0.72720 0.00026 -0.00411 -0.00048 -0.00462 0.72259 A31 2.09355 -0.00025 -0.00901 0.00218 -0.00733 2.08622 A32 2.11199 -0.00034 -0.01074 -0.00195 -0.01293 2.09907 A33 1.64466 -0.00009 -0.00501 -0.00499 -0.01017 1.63449 A34 2.16957 0.00007 -0.00098 -0.00652 -0.00761 2.16196 A35 2.00861 0.00005 0.00230 -0.00102 -0.00001 2.00860 A36 1.06622 0.00057 0.02340 0.00489 0.02839 1.09461 A37 2.06723 0.00079 0.01289 0.00253 0.01537 2.08261 A38 1.41462 0.00052 0.01396 0.00230 0.01645 1.43107 A39 2.19622 0.00107 0.02966 0.00719 0.03696 2.23318 A40 2.28986 0.00084 0.02650 0.00524 0.03185 2.32171 A41 1.45889 0.00069 0.03075 0.00322 0.03428 1.49317 A42 1.44353 0.00084 0.03418 0.00612 0.04048 1.48401 A43 0.82173 0.00030 -0.00613 0.00193 -0.00422 0.81751 A44 0.81999 0.00024 -0.00348 0.00122 -0.00232 0.81768 A45 0.71699 -0.00003 -0.01035 -0.00124 -0.01177 0.70522 A46 1.10761 0.00009 -0.01430 -0.00104 -0.01561 1.09201 A47 0.84870 0.00001 -0.00811 -0.00095 -0.00912 0.83958 A48 0.72667 0.00027 -0.00085 -0.00140 -0.00233 0.72434 A49 0.74815 0.00026 -0.00463 0.00399 -0.00061 0.74754 A50 0.75559 0.00024 -0.00365 0.00273 -0.00111 0.75448 A51 2.02118 0.00119 0.03864 0.01826 0.05674 2.07792 A52 0.89651 0.00044 0.00118 0.00130 0.00243 0.89894 A53 1.00712 0.00035 -0.00333 0.00090 -0.00265 1.00447 A54 1.83135 0.00098 0.02847 0.01207 0.04026 1.87162 A55 1.69052 0.00014 -0.00050 0.00789 0.00723 1.69775 A56 1.00134 0.00038 -0.00483 0.00262 -0.00224 0.99911 A57 1.71408 -0.00006 -0.00461 0.00242 -0.00238 1.71171 A58 0.93496 0.00019 -0.00881 0.00158 -0.00740 0.92757 A59 1.45255 0.00081 0.02797 0.01077 0.03924 1.49179 A60 1.89485 0.00009 -0.00886 0.00901 -0.00010 1.89475 A61 1.40098 0.00085 0.04331 0.01480 0.05811 1.45909 A62 1.89375 -0.00009 -0.00715 0.00510 -0.00235 1.89141 A63 2.04705 0.00028 -0.00140 0.00672 0.00468 2.05173 A64 2.04324 0.00010 0.01402 0.00415 0.01692 2.06016 A65 2.13086 -0.00011 -0.00117 -0.00065 -0.00202 2.12884 A66 0.81652 0.00041 -0.00406 0.00338 -0.00071 0.81581 A67 0.80685 0.00038 -0.00014 0.00209 0.00192 0.80877 A68 2.20131 0.00092 0.01912 0.00477 0.02383 2.22513 A69 0.72612 0.00032 -0.00163 -0.00071 -0.00232 0.72380 A70 2.08218 0.00080 0.01408 0.00105 0.01490 2.09708 A71 1.42966 0.00051 0.02541 0.00330 0.02873 1.45840 A72 2.16665 0.00034 0.00121 -0.00465 -0.00361 2.16304 A73 1.39374 0.00052 0.01980 0.00363 0.02353 1.41727 A74 1.50824 0.00048 0.01244 -0.00184 0.01089 1.51913 A75 2.09733 -0.00028 -0.01057 0.00050 -0.01014 2.08719 A76 2.09102 -0.00027 -0.00194 0.00017 -0.00220 2.08881 A77 2.00883 -0.00004 -0.00195 0.00089 -0.00145 2.00738 A78 0.82163 0.00031 -0.00259 0.00040 -0.00231 0.81932 A79 0.82098 0.00020 -0.00546 -0.00078 -0.00634 0.81465 A80 2.19907 0.00092 0.01857 0.00447 0.02308 2.22215 A81 0.73216 0.00014 -0.00544 -0.00171 -0.00730 0.72486 A82 2.10528 0.00054 0.00536 -0.00210 0.00308 2.10836 A83 1.45988 0.00053 0.01714 0.00318 0.02061 1.48050 A84 2.15826 0.00005 -0.00015 -0.00912 -0.00943 2.14884 A85 1.44496 0.00041 0.01158 -0.00200 0.00962 1.45458 A86 1.44899 0.00070 0.02365 0.00483 0.02855 1.47754 A87 2.09740 -0.00036 -0.01981 0.00296 -0.01690 2.08050 A88 2.09984 -0.00022 -0.00235 0.00226 -0.00033 2.09951 A89 2.00725 0.00011 0.00962 -0.00293 0.00622 2.01347 D1 -2.95802 0.00107 0.03582 0.00434 0.04021 -2.91781 D2 -0.29487 0.00003 0.01195 0.01723 0.02925 -0.26563 D3 1.62345 0.00048 0.01665 0.00465 0.02155 1.64500 D4 0.54522 0.00050 0.01316 -0.02407 -0.01090 0.53432 D5 -3.07482 -0.00053 -0.01070 -0.01118 -0.02187 -3.09668 D6 -1.15649 -0.00009 -0.00601 -0.02376 -0.02957 -1.18606 D7 1.38739 0.00026 0.00722 -0.01266 -0.00545 1.38194 D8 -2.23264 -0.00077 -0.01664 0.00024 -0.01641 -2.24906 D9 -0.31432 -0.00033 -0.01195 -0.01234 -0.02411 -0.33844 D10 1.73654 0.00049 0.00877 -0.01253 -0.00378 1.73276 D11 -1.88350 -0.00054 -0.01510 0.00037 -0.01475 -1.89825 D12 0.03482 -0.00010 -0.01040 -0.01221 -0.02245 0.01238 D13 3.01607 -0.00120 -0.04502 -0.01322 -0.05803 2.95804 D14 0.28419 0.00034 0.00609 -0.01077 -0.00486 0.27933 D15 -2.23947 -0.00052 -0.01802 -0.01114 -0.02900 -2.26848 D16 -1.51955 -0.00063 -0.03329 -0.01286 -0.04620 -1.56575 D17 -0.48710 -0.00064 -0.02228 0.01562 -0.00644 -0.49354 D18 3.06422 0.00090 0.02883 0.01807 0.04672 3.11094 D19 0.54055 0.00005 0.00472 0.01770 0.02258 0.56313 D20 1.26047 -0.00007 -0.01055 0.01598 0.00538 1.26585 D21 -1.29169 -0.00047 -0.02255 -0.00082 -0.02322 -1.31491 D22 2.25963 0.00107 0.02855 0.00162 0.02994 2.28957 D23 -0.26404 0.00022 0.00444 0.00126 0.00580 -0.25824 D24 0.45588 0.00010 -0.01082 -0.00047 -0.01139 0.44449 D25 -1.61643 -0.00073 -0.02653 -0.00383 -0.03018 -1.64661 D26 1.93488 0.00081 0.02457 -0.00138 0.02298 1.95786 D27 -0.58879 -0.00004 0.00046 -0.00175 -0.00116 -0.58994 D28 0.13113 -0.00016 -0.01481 -0.00347 -0.01835 0.11278 D29 -2.42312 -0.00008 -0.00570 -0.00268 -0.00847 -2.43159 D30 2.41902 0.00005 0.00184 0.00086 0.00276 2.42178 D31 3.08387 0.00000 0.01574 0.00232 0.01841 3.10228 D32 -1.65191 -0.00024 -0.01588 -0.00955 -0.02560 -1.67751 D33 -3.09296 -0.00011 -0.00834 -0.00601 -0.01437 -3.10733 D34 -2.42811 -0.00016 0.00555 -0.00455 0.00128 -2.42683 D35 -3.08712 -0.00004 -0.00546 -0.00455 -0.01010 -3.09721 D36 1.75502 0.00009 0.00208 -0.00101 0.00114 1.75616 D37 2.41987 0.00004 0.01597 0.00045 0.01678 2.43666 D38 -2.47760 0.00023 0.00694 0.00244 0.00940 -2.46819 D39 -1.45455 0.00027 0.00685 -0.00154 0.00538 -1.44918 D40 -2.08726 0.00032 0.02103 0.01098 0.03219 -2.05507 D41 1.68575 -0.00011 -0.00177 -0.00498 -0.00668 1.67907 D42 2.70880 -0.00006 -0.00186 -0.00896 -0.01071 2.69809 D43 2.07609 -0.00002 0.01232 0.00356 0.01611 2.09219 D44 2.13824 -0.00024 -0.01095 -0.00427 -0.01528 2.12296 D45 -3.12190 -0.00019 -0.01104 -0.00825 -0.01931 -3.14121 D46 2.52857 -0.00014 0.00314 0.00427 0.00751 2.53608 D47 2.59369 -0.00012 -0.00859 -0.00404 -0.01275 2.58094 D48 -2.66645 -0.00007 -0.00869 -0.00802 -0.01677 -2.68323 D49 2.98402 -0.00002 0.00549 0.00450 0.01004 2.99406 D50 2.50539 -0.00028 -0.01450 -0.00586 -0.02056 2.48484 D51 1.48353 -0.00022 -0.01075 -0.00357 -0.01436 1.46917 D52 1.97477 -0.00014 -0.00651 -0.00386 -0.01059 1.96418 D53 -1.66363 0.00006 -0.00461 0.00504 0.00065 -1.66298 D54 -2.68549 0.00011 -0.00086 0.00733 0.00684 -2.67865 D55 -2.19425 0.00019 0.00337 0.00704 0.01061 -2.18364 D56 -2.02689 -0.00001 -0.01021 -0.00409 -0.01426 -2.04115 D57 -3.04875 0.00004 -0.00646 -0.00179 -0.00807 -3.05682 D58 -2.55751 0.00012 -0.00223 -0.00208 -0.00430 -2.56181 D59 -2.47400 -0.00013 -0.01165 -0.00636 -0.01797 -2.49197 D60 2.78732 -0.00007 -0.00790 -0.00407 -0.01178 2.77554 D61 -3.00462 0.00001 -0.00367 -0.00436 -0.00801 -3.01263 D62 2.54015 -0.00014 0.00172 0.00039 0.00199 2.54215 D63 2.99807 -0.00009 0.00131 0.00113 0.00232 3.00040 D64 -2.09919 0.00044 0.03333 0.01135 0.04499 -2.05419 D65 2.08217 -0.00001 0.01027 0.00031 0.01062 2.09279 D66 2.14706 -0.00028 -0.00923 -0.00962 -0.01899 2.12808 D67 2.60498 -0.00023 -0.00963 -0.00889 -0.01866 2.58633 D68 -2.49228 0.00030 0.02239 0.00134 0.02401 -2.46826 D69 1.68908 -0.00015 -0.00067 -0.00970 -0.01036 1.67872 D70 -3.11679 -0.00023 -0.01295 -0.01015 -0.02325 -3.14004 D71 -2.65887 -0.00017 -0.01335 -0.00941 -0.02292 -2.68179 D72 -1.47295 0.00036 0.01867 0.00081 0.01975 -1.45319 D73 2.70841 -0.00010 -0.00439 -0.01023 -0.01462 2.69379 D74 -1.96567 -0.00020 -0.01122 -0.00475 -0.01628 -1.98195 D75 -2.57255 0.00021 0.00636 0.00031 0.00693 -2.56562 D76 -3.02330 0.00013 0.00483 -0.00001 0.00510 -3.01820 D77 -2.20337 0.00023 0.01092 0.00930 0.02062 -2.18274 D78 -2.03619 0.00013 -0.00096 -0.00519 -0.00623 -2.04242 D79 -2.48695 0.00004 -0.00249 -0.00550 -0.00806 -2.49501 D80 -1.66701 0.00014 0.00360 0.00380 0.00747 -1.65955 D81 -3.05049 0.00002 -0.00467 -0.00150 -0.00622 -3.05671 D82 2.78194 -0.00007 -0.00620 -0.00182 -0.00805 2.77389 D83 -2.68131 0.00003 -0.00011 0.00749 0.00748 -2.67384 D84 2.05886 0.00015 0.00727 -0.00449 0.00276 2.06162 D85 -0.99690 0.00064 0.02108 0.00426 0.02545 -0.97145 D86 0.91197 -0.00038 -0.00279 0.00401 0.00091 0.91288 D87 -0.32354 -0.00032 -0.01055 -0.01247 -0.02309 -0.34663 D88 1.39580 0.00043 0.00968 -0.01025 -0.00075 1.39505 D89 -2.20048 -0.00105 -0.02791 -0.00615 -0.03405 -2.23453 D90 0.02998 -0.00016 -0.01186 -0.01272 -0.02464 0.00533 D91 1.74932 0.00058 0.00838 -0.01050 -0.00230 1.74702 D92 -1.84696 -0.00090 -0.02921 -0.00639 -0.03560 -1.88257 D93 1.57289 0.00088 0.03474 0.00933 0.04403 1.61692 D94 -2.99095 0.00162 0.05497 0.01155 0.06638 -2.92458 D95 -0.30405 0.00014 0.01738 0.01566 0.03307 -0.27098 D96 -1.18651 0.00006 -0.00135 -0.02183 -0.02304 -1.20955 D97 0.53284 0.00080 0.01888 -0.01961 -0.00070 0.53214 D98 -3.06345 -0.00068 -0.01871 -0.01551 -0.03400 -3.09744 D99 0.46678 0.00005 -0.01273 -0.00357 -0.01613 0.45064 D100 -1.31836 -0.00027 -0.01297 0.00362 -0.00932 -1.32769 D101 2.25960 0.00091 0.01867 -0.00172 0.01694 2.27654 D102 0.13804 -0.00017 -0.01676 -0.00482 -0.02132 0.11673 D103 -1.64710 -0.00050 -0.01700 0.00236 -0.01451 -1.66160 D104 1.93087 0.00068 0.01463 -0.00298 0.01175 1.94262 D105 -1.46466 -0.00120 -0.04996 -0.02367 -0.07401 -1.53867 D106 3.03339 -0.00153 -0.05020 -0.01648 -0.06720 2.96618 D107 0.32816 -0.00035 -0.01856 -0.02182 -0.04094 0.28722 D108 1.29553 -0.00035 -0.01726 0.00796 -0.00918 1.28634 D109 -0.48962 -0.00068 -0.01750 0.01515 -0.00237 -0.49199 D110 3.08835 0.00050 0.01413 0.00981 0.02389 3.11224 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.067445 0.001800 NO RMS Displacement 0.011751 0.001200 NO Predicted change in Energy=-7.373853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278343 0.163601 0.191260 2 1 0 -1.950134 -0.794541 -0.172750 3 6 0 -1.962635 1.286702 -0.556324 4 6 0 -3.273012 0.183050 1.150922 5 1 0 -2.091291 2.260686 -0.122241 6 1 0 -1.212037 1.224222 -1.322404 7 1 0 -3.503576 1.102706 1.656004 8 1 0 -3.516416 -0.709620 1.696596 9 6 0 -4.738177 1.404537 -0.860153 10 1 0 -5.064043 2.346580 -0.452768 11 6 0 -3.749731 1.433483 -1.830948 12 6 0 -5.039906 0.254527 -0.157927 13 1 0 -3.540358 0.547438 -2.401421 14 1 0 -3.517419 2.358277 -2.326327 15 1 0 -4.871372 -0.700546 -0.619233 16 1 0 -5.792975 0.269151 0.607822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076225 0.000000 3 C 1.385608 2.116331 0.000000 4 C 1.382279 2.111350 2.418642 0.000000 5 H 2.128623 3.058902 1.074069 2.708132 0.000000 6 H 2.133801 2.437601 1.074328 3.383638 1.813212 7 H 2.128048 3.058933 2.702360 1.074261 2.549043 8 H 2.135738 2.440267 3.387504 1.074181 3.763225 9 C 2.948928 3.616857 2.794608 2.771852 2.878108 10 H 3.597262 4.431871 3.279146 3.234266 2.992303 11 C 2.804801 3.309419 2.199982 3.268393 2.520786 12 C 2.785037 3.263043 3.270122 2.200024 3.566549 13 H 2.908953 3.049048 2.537736 3.580976 3.198386 14 H 3.562325 4.127292 2.588153 4.108846 2.627044 15 H 2.850868 2.956655 3.523331 2.543412 4.092034 16 H 3.540806 4.063023 4.130636 2.579260 4.266341 6 7 8 9 10 6 H 0.000000 7 H 3.759898 0.000000 8 H 4.261956 1.812826 0.000000 9 C 3.560879 2.818934 3.535439 0.000000 10 H 4.105351 2.903308 4.044165 1.076845 0.000000 11 C 2.596594 3.511245 4.134113 1.385751 2.111999 12 C 4.116904 2.523898 2.586475 1.380828 2.112865 13 H 2.653940 4.095409 4.286550 2.131876 3.058721 14 H 2.758393 4.175597 5.059240 2.132964 2.429487 15 H 4.194033 3.209250 2.683105 2.123007 3.057746 16 H 5.061910 2.652328 2.706685 2.134632 2.443748 11 12 13 14 15 11 C 0.000000 12 C 2.419398 0.000000 13 H 1.074408 2.714352 0.000000 14 H 1.074530 3.383148 1.812541 0.000000 15 H 2.698223 1.073951 2.550540 3.755497 0.000000 16 H 3.387936 1.074104 3.769253 4.260497 1.815304 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 -1.446317 -0.011999 0.306555 2 1 0 -1.787643 -0.034077 1.326981 3 6 0 -1.076376 1.210960 -0.229566 4 6 0 -1.060917 -1.207279 -0.270913 5 1 0 -0.932745 1.298356 -1.290394 6 1 0 -1.359108 2.119686 0.268890 7 1 0 -0.878775 -1.249827 -1.328764 8 1 0 -1.338150 -2.141320 0.181386 9 6 0 1.437422 -0.007306 -0.310057 10 1 0 1.752074 -0.021939 -1.339802 11 6 0 1.074618 1.215296 0.232090 12 6 0 1.070645 -1.203742 0.273640 13 1 0 0.949897 1.308143 1.295187 14 1 0 1.345196 2.123369 -0.274669 15 1 0 0.911093 -1.241791 1.334991 16 1 0 1.343713 -2.136169 -0.184304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5480934 3.6614297 2.3289075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5275790562 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) = -231.614817386 A.U. after 12 cycles Convg = 0.3471D-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 -0.003581617 0.000498741 -0.002917737 2 1 0.000939229 0.000195865 0.000576568 3 6 -0.009941253 -0.000968480 -0.004513125 4 6 -0.006549982 0.000276543 -0.007157841 5 1 -0.000487961 -0.000238925 -0.001192954 6 1 0.000140782 0.000393676 0.000202628 7 1 -0.000460654 -0.000911451 -0.000401862 8 1 0.000496345 -0.000041621 0.000108081 9 6 0.004027991 0.001531708 0.000774321 10 1 -0.001371999 -0.000617236 -0.000732830 11 6 0.007270750 -0.001342059 0.008248845 12 6 0.008513458 0.001338255 0.004915508 13 1 0.001134568 0.000442944 0.001242127 14 1 -0.000192494 -0.000365320 -0.000368754 15 1 0.000428104 -0.000157912 0.001693511 16 1 -0.000365267 -0.000034726 -0.000476486 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941253 RMS 0.003196585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002180415 RMS 0.000494592 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.68D-04 DEPred=-7.37D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.4000D+00 9.8705D-01 Trust test= 1.18D+00 RLast= 3.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00881 0.01620 0.01886 0.02315 0.02600 Eigenvalues --- 0.02892 0.03603 0.04006 0.04036 0.04128 Eigenvalues --- 0.04385 0.04561 0.04797 0.05207 0.05569 Eigenvalues --- 0.05614 0.05919 0.06173 0.06413 0.06722 Eigenvalues --- 0.07587 0.07704 0.09539 0.09713 0.09894 Eigenvalues --- 0.11247 0.24660 0.25598 0.26019 0.26195 Eigenvalues --- 0.26852 0.27777 0.28641 0.29446 0.30351 Eigenvalues --- 0.32185 0.32287 0.33520 0.36518 0.39452 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.58001985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69538 -1.77554 1.08016 Iteration 1 RMS(Cart)= 0.00450023 RMS(Int)= 0.00008737 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00008118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008118 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000907 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001119 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00001268 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03377 -0.00008 0.00011 -0.00054 -0.00043 2.03334 R2 2.61842 -0.00054 -0.00335 -0.00128 -0.00455 2.61387 R3 2.61213 -0.00054 -0.00360 0.00136 -0.00215 2.60997 R4 5.57267 -0.00079 -0.02271 0.00611 -0.01658 5.55609 R5 5.30031 -0.00175 -0.02082 0.00194 -0.01890 5.28141 R6 5.26296 -0.00162 -0.00954 0.00204 -0.00749 5.25546 R7 5.49713 -0.00133 -0.02622 -0.01288 -0.03919 5.45794 R8 5.38736 -0.00102 -0.00875 -0.00393 -0.01269 5.37467 R9 2.02970 0.00027 -0.00035 -0.00022 -0.00068 2.02902 R10 2.03018 0.00043 -0.00040 -0.00001 -0.00042 2.02976 R11 5.28104 -0.00178 -0.00878 0.00031 -0.00853 5.27251 R12 4.15736 -0.00218 0.00001 0.00000 0.00003 4.15739 R13 4.79563 -0.00170 0.00262 -0.01103 -0.00849 4.78714 R14 4.89090 -0.00116 0.00321 0.00543 0.00876 4.89966 R15 2.03006 0.00014 -0.00078 -0.00020 -0.00103 2.02902 R16 2.02991 0.00034 -0.00014 -0.00014 -0.00034 2.02957 R17 5.23804 -0.00111 -0.01104 0.00754 -0.00361 5.23443 R18 6.11188 -0.00038 0.01357 0.01492 0.02862 6.14050 R19 4.15744 -0.00188 0.00006 0.00000 0.00000 4.15745 R20 4.80635 -0.00151 -0.00055 -0.01026 -0.01090 4.79545 R21 4.87410 -0.00084 0.00698 0.00614 0.01311 4.88721 R22 5.43884 -0.00100 -0.01170 -0.00840 -0.02016 5.41868 R23 4.76360 -0.00154 0.00304 -0.00664 -0.00358 4.76002 R24 4.90685 -0.00120 0.00238 0.00269 0.00510 4.91195 R25 5.32701 -0.00062 -0.00376 0.00516 0.00138 5.32839 R26 4.76948 -0.00138 0.00507 -0.00546 -0.00044 4.76904 R27 4.88773 -0.00093 0.01099 0.00733 0.01832 4.90605 R28 2.03494 -0.00025 0.00039 -0.00200 -0.00172 2.03322 R29 2.61869 -0.00081 -0.00403 -0.00067 -0.00464 2.61404 R30 2.60939 0.00000 -0.00191 0.00086 -0.00106 2.60833 R31 2.03034 0.00019 -0.00101 -0.00012 -0.00119 2.02914 R32 2.03057 0.00032 -0.00077 0.00011 -0.00072 2.02985 R33 2.02947 0.00042 -0.00056 0.00012 -0.00050 2.02898 R34 2.02976 0.00027 -0.00055 0.00029 -0.00028 2.02948 A1 2.05968 0.00017 0.00302 -0.00045 0.00246 2.06214 A2 2.05646 0.00015 0.00132 0.00152 0.00278 2.05923 A3 2.10416 0.00030 0.00969 0.00335 0.01304 2.11719 A4 1.89568 0.00025 0.00587 0.00176 0.00760 1.90329 A5 1.86403 0.00028 0.00802 0.00518 0.01319 1.87722 A6 1.51910 0.00011 0.00441 0.00113 0.00544 1.52454 A7 1.48204 0.00010 0.00763 0.00489 0.01243 1.49447 A8 2.12602 -0.00036 0.00165 -0.00044 0.00102 2.12703 A9 1.70300 -0.00030 0.00599 -0.00213 0.00382 1.70682 A10 1.87501 0.00000 0.00776 0.00007 0.00784 1.88285 A11 1.68775 -0.00019 0.00492 0.00022 0.00512 1.69287 A12 1.88046 -0.00004 0.00438 0.00019 0.00459 1.88504 A13 0.74485 0.00013 0.00240 0.00024 0.00271 0.74756 A14 0.74879 0.00032 0.00196 0.00047 0.00248 0.75127 A15 0.89521 0.00004 0.00149 -0.00051 0.00097 0.89619 A16 0.99454 0.00029 0.00107 0.00091 0.00200 0.99654 A17 0.99293 0.00018 0.00104 0.00042 0.00149 0.99442 A18 0.91727 0.00032 -0.00022 0.00158 0.00139 0.91865 A19 2.08251 0.00060 0.00229 0.00105 0.00341 2.08592 A20 2.09068 -0.00037 0.00071 0.00098 0.00175 2.09244 A21 2.17450 0.00041 -0.00957 0.00096 -0.00868 2.16583 A22 2.00933 -0.00059 -0.00029 -0.00179 -0.00197 2.00737 A23 2.07548 0.00030 0.00181 -0.00204 -0.00016 2.07532 A24 1.39894 -0.00010 0.00438 -0.00105 0.00331 1.40224 A25 2.23805 0.00032 0.00225 0.00163 0.00385 2.24189 A26 1.46959 0.00008 0.00433 0.00300 0.00732 1.47691 A27 1.52691 0.00024 -0.00042 -0.00121 -0.00167 1.52524 A28 0.81725 0.00028 -0.00036 0.00047 0.00016 0.81742 A29 0.81146 0.00006 -0.00032 0.00005 -0.00024 0.81121 A30 0.72259 0.00022 -0.00073 0.00014 -0.00058 0.72200 A31 2.08622 0.00027 0.00034 0.00026 0.00088 2.08710 A32 2.09907 -0.00023 -0.00251 0.00046 -0.00182 2.09724 A33 1.63449 0.00020 -0.00405 -0.00094 -0.00500 1.62949 A34 2.16196 0.00028 -0.00470 -0.00015 -0.00480 2.15715 A35 2.00860 -0.00034 -0.00139 -0.00162 -0.00250 2.00610 A36 1.09461 0.00026 0.00562 0.00078 0.00639 1.10101 A37 2.08261 0.00036 0.00291 -0.00193 0.00099 2.08360 A38 1.43107 -0.00004 0.00302 -0.00315 -0.00022 1.43085 A39 2.23318 0.00045 0.00781 0.00341 0.01116 2.24434 A40 2.32171 0.00030 0.00616 0.00194 0.00806 2.32977 A41 1.49317 -0.00001 0.00529 0.00215 0.00730 1.50046 A42 1.48401 0.00030 0.00753 0.00458 0.01203 1.49604 A43 0.81751 0.00044 0.00076 0.00067 0.00149 0.81900 A44 0.81768 0.00015 0.00049 -0.00111 -0.00061 0.81707 A45 0.70522 -0.00002 -0.00194 -0.00315 -0.00506 0.70017 A46 1.09201 0.00030 -0.00222 -0.00149 -0.00363 1.08837 A47 0.83958 0.00000 -0.00145 -0.00270 -0.00414 0.83545 A48 0.72434 0.00017 -0.00110 -0.00024 -0.00130 0.72305 A49 0.74754 0.00021 0.00237 0.00006 0.00246 0.75000 A50 0.75448 0.00009 0.00143 -0.00056 0.00094 0.75541 A51 2.07792 0.00056 0.01615 0.00526 0.02143 2.09936 A52 0.89894 -0.00003 0.00097 -0.00081 0.00016 0.89909 A53 1.00447 0.00007 0.00017 -0.00055 -0.00034 1.00413 A54 1.87162 0.00053 0.01082 0.00476 0.01560 1.88721 A55 1.69775 -0.00036 0.00533 -0.00194 0.00339 1.70114 A56 0.99911 0.00019 0.00136 0.00001 0.00139 1.00050 A57 1.71171 -0.00039 0.00113 -0.00160 -0.00051 1.71120 A58 0.92757 0.00020 0.00017 0.00031 0.00053 0.92810 A59 1.49179 0.00039 0.01041 0.00439 0.01451 1.50630 A60 1.89475 -0.00016 0.00528 -0.00216 0.00316 1.89791 A61 1.45909 0.00040 0.01427 0.00581 0.02003 1.47912 A62 1.89141 -0.00023 0.00268 -0.00078 0.00193 1.89334 A63 2.05173 0.00037 0.00409 0.00229 0.00628 2.05801 A64 2.06016 0.00005 0.00331 -0.00095 0.00228 2.06245 A65 2.12884 -0.00045 -0.00070 -0.00069 -0.00149 2.12736 A66 0.81581 0.00038 0.00196 0.00017 0.00215 0.81796 A67 0.80877 0.00014 0.00143 -0.00038 0.00105 0.80982 A68 2.22513 0.00044 0.00503 0.00288 0.00786 2.23299 A69 0.72380 0.00020 -0.00063 -0.00024 -0.00087 0.72293 A70 2.09708 0.00024 0.00187 -0.00516 -0.00327 2.09381 A71 1.45840 0.00006 0.00465 0.00459 0.00924 1.46764 A72 2.16304 0.00050 -0.00324 0.00020 -0.00312 2.15992 A73 1.41727 -0.00011 0.00442 -0.00344 0.00094 1.41821 A74 1.51913 0.00028 0.00007 0.00009 0.00016 1.51928 A75 2.08719 0.00041 -0.00068 -0.00019 -0.00071 2.08648 A76 2.08881 -0.00041 -0.00036 0.00224 0.00204 2.09086 A77 2.00738 -0.00038 0.00017 -0.00086 -0.00044 2.00694 A78 0.81932 0.00025 -0.00005 0.00042 0.00046 0.81977 A79 0.81465 0.00013 -0.00111 -0.00036 -0.00142 0.81322 A80 2.22215 0.00047 0.00484 0.00351 0.00836 2.23051 A81 0.72486 0.00018 -0.00179 -0.00069 -0.00240 0.72247 A82 2.10836 0.00012 -0.00109 -0.00549 -0.00655 2.10181 A83 1.48050 0.00019 0.00399 0.00225 0.00614 1.48663 A84 2.14884 0.00040 -0.00646 0.00243 -0.00395 2.14489 A85 1.45458 -0.00029 -0.00030 -0.00622 -0.00658 1.44800 A86 1.47754 0.00035 0.00559 0.00393 0.00951 1.48705 A87 2.08050 0.00057 0.00020 0.00238 0.00269 2.08319 A88 2.09951 -0.00029 0.00119 -0.00054 0.00078 2.10029 A89 2.01347 -0.00058 -0.00147 -0.00241 -0.00362 2.00985 D1 -2.91781 0.00059 0.00635 -0.00080 0.00564 -2.91217 D2 -0.26563 -0.00036 0.01313 -0.00074 0.01243 -0.25319 D3 1.64500 -0.00001 0.00494 -0.00081 0.00425 1.64925 D4 0.53432 0.00072 -0.01552 -0.00336 -0.01887 0.51545 D5 -3.09668 -0.00024 -0.00875 -0.00330 -0.01207 -3.10876 D6 -1.18606 0.00012 -0.01694 -0.00337 -0.02025 -1.20632 D7 1.38194 0.00038 -0.00815 -0.00545 -0.01357 1.36837 D8 -2.24906 -0.00058 -0.00137 -0.00539 -0.00678 -2.25584 D9 -0.33844 -0.00022 -0.00956 -0.00546 -0.01496 -0.35340 D10 1.73276 0.00041 -0.00792 -0.00647 -0.01438 1.71837 D11 -1.89825 -0.00055 -0.00115 -0.00641 -0.00759 -1.90584 D12 0.01238 -0.00019 -0.00933 -0.00648 -0.01577 -0.00340 D13 2.95804 -0.00052 -0.01319 -0.00248 -0.01578 2.94226 D14 0.27933 0.00030 -0.00705 0.00012 -0.00681 0.27252 D15 -2.26848 -0.00016 -0.00929 -0.00221 -0.01155 -2.28003 D16 -1.56575 -0.00016 -0.01204 -0.00677 -0.01877 -1.58452 D17 -0.49354 -0.00064 0.00896 -0.00026 0.00864 -0.48490 D18 3.11094 0.00018 0.01510 0.00234 0.01760 3.12854 D19 0.56313 -0.00028 0.01286 0.00001 0.01286 0.57599 D20 1.26585 -0.00028 0.01011 -0.00455 0.00564 1.27150 D21 -1.31491 -0.00029 -0.00254 0.00033 -0.00231 -1.31722 D22 2.28957 0.00053 0.00359 0.00293 0.00665 2.29622 D23 -0.25824 0.00007 0.00135 0.00060 0.00191 -0.25633 D24 0.44449 0.00007 -0.00139 -0.00396 -0.00531 0.43918 D25 -1.64661 -0.00035 -0.00498 -0.00045 -0.00559 -1.65221 D26 1.95786 0.00047 0.00116 0.00215 0.00337 1.96123 D27 -0.58994 0.00001 -0.00108 -0.00018 -0.00137 -0.59132 D28 0.11278 0.00001 -0.00383 -0.00474 -0.00859 0.10419 D29 -2.43159 0.00012 -0.00246 0.00202 -0.00039 -2.43199 D30 2.42178 0.00005 0.00081 0.00101 0.00183 2.42361 D31 3.10228 -0.00003 0.00331 0.00259 0.00582 3.10810 D32 -1.67751 -0.00002 -0.00822 -0.00208 -0.01026 -1.68777 D33 -3.10733 -0.00009 -0.00496 -0.00309 -0.00804 -3.11536 D34 -2.42683 -0.00017 -0.00246 -0.00152 -0.00404 -2.43087 D35 -3.09721 -0.00016 -0.00373 -0.00417 -0.00787 -3.10508 D36 1.75616 -0.00023 -0.00046 -0.00518 -0.00565 1.75051 D37 2.43666 -0.00031 0.00203 -0.00360 -0.00165 2.43500 D38 -2.46819 0.00018 0.00235 0.00126 0.00358 -2.46462 D39 -1.44918 0.00019 -0.00039 0.00102 0.00059 -1.44859 D40 -2.05507 0.00018 0.00970 0.00980 0.01949 -2.03558 D41 1.67907 0.00001 -0.00358 -0.00115 -0.00473 1.67434 D42 2.69809 0.00003 -0.00632 -0.00139 -0.00772 2.69037 D43 2.09219 0.00002 0.00377 0.00739 0.01119 2.10338 D44 2.12296 -0.00001 -0.00402 -0.00402 -0.00804 2.11492 D45 -3.14121 0.00000 -0.00676 -0.00427 -0.01103 3.13095 D46 2.53608 -0.00001 0.00333 0.00451 0.00787 2.54396 D47 2.58094 0.00007 -0.00368 -0.00434 -0.00798 2.57296 D48 -2.68323 0.00008 -0.00642 -0.00459 -0.01097 -2.69419 D49 2.99406 0.00007 0.00367 0.00419 0.00794 3.00200 D50 2.48484 -0.00008 -0.00554 -0.00128 -0.00680 2.47804 D51 1.46917 -0.00015 -0.00350 -0.00023 -0.00377 1.46540 D52 1.96418 -0.00003 -0.00343 0.00090 -0.00251 1.96167 D53 -1.66298 0.00008 0.00323 -0.00091 0.00237 -1.66061 D54 -2.67865 0.00001 0.00527 0.00014 0.00540 -2.67325 D55 -2.18364 0.00012 0.00534 0.00127 0.00666 -2.17698 D56 -2.04115 0.00003 -0.00376 -0.00301 -0.00680 -2.04795 D57 -3.05682 -0.00004 -0.00171 -0.00196 -0.00377 -3.06059 D58 -2.56181 0.00008 -0.00164 -0.00083 -0.00251 -2.56432 D59 -2.49197 -0.00006 -0.00547 -0.00353 -0.00903 -2.50100 D60 2.77554 -0.00013 -0.00342 -0.00248 -0.00600 2.76954 D61 -3.01263 -0.00002 -0.00335 -0.00135 -0.00474 -3.01737 D62 2.54215 -0.00004 0.00035 0.00377 0.00417 2.54632 D63 3.00040 0.00003 0.00083 0.00328 0.00416 3.00456 D64 -2.05419 0.00017 0.01118 0.00683 0.01799 -2.03620 D65 2.09279 0.00009 0.00119 0.00709 0.00830 2.10109 D66 2.12808 -0.00020 -0.00763 -0.00439 -0.01200 2.11608 D67 2.58633 -0.00013 -0.00716 -0.00488 -0.01200 2.57433 D68 -2.46826 0.00001 0.00319 -0.00133 0.00182 -2.46644 D69 1.67872 -0.00007 -0.00680 -0.00107 -0.00786 1.67086 D70 -3.14004 -0.00005 -0.00835 -0.00446 -0.01282 3.13032 D71 -2.68179 0.00002 -0.00788 -0.00495 -0.01282 -2.69461 D72 -1.45319 0.00016 0.00247 -0.00140 0.00100 -1.45219 D73 2.69379 0.00008 -0.00751 -0.00114 -0.00868 2.68510 D74 -1.98195 0.00000 -0.00455 -0.00488 -0.00936 -1.99131 D75 -2.56562 -0.00001 0.00098 -0.00103 -0.00013 -2.56575 D76 -3.01820 -0.00010 0.00063 -0.00137 -0.00083 -3.01903 D77 -2.18274 0.00008 0.00776 0.00062 0.00836 -2.17439 D78 -2.04242 -0.00011 -0.00375 -0.00243 -0.00616 -2.04858 D79 -2.49501 -0.00019 -0.00410 -0.00277 -0.00686 -2.50187 D80 -1.65955 -0.00002 0.00302 -0.00077 0.00232 -1.65723 D81 -3.05671 -0.00006 -0.00151 -0.00231 -0.00380 -3.06051 D82 2.77389 -0.00014 -0.00186 -0.00265 -0.00450 2.76939 D83 -2.67384 0.00003 0.00527 -0.00065 0.00468 -2.66916 D84 2.06162 -0.00041 -0.00247 -0.00469 -0.00715 2.05446 D85 -0.97145 0.00004 0.00498 0.00078 0.00571 -0.96574 D86 0.91288 -0.00007 0.00232 0.00249 0.00485 0.91774 D87 -0.34663 -0.00025 -0.00969 -0.00395 -0.01362 -0.36025 D88 1.39505 0.00026 -0.00636 -0.00873 -0.01502 1.38003 D89 -2.23453 -0.00070 -0.00684 -0.00625 -0.01310 -2.24763 D90 0.00533 -0.00026 -0.00998 -0.00506 -0.01506 -0.00973 D91 1.74702 0.00026 -0.00666 -0.00984 -0.01646 1.73056 D92 -1.88257 -0.00071 -0.00713 -0.00736 -0.01454 -1.89711 D93 1.61692 0.00021 0.00966 0.00220 0.01204 1.62896 D94 -2.92458 0.00073 0.01299 -0.00259 0.01063 -2.91395 D95 -0.27098 -0.00024 0.01251 -0.00010 0.01255 -0.25842 D96 -1.20955 0.00030 -0.01521 0.00000 -0.01520 -1.22474 D97 0.53214 0.00082 -0.01188 -0.00479 -0.01660 0.51554 D98 -3.09744 -0.00015 -0.01235 -0.00230 -0.01468 -3.11213 D99 0.45064 0.00002 -0.00354 -0.00347 -0.00700 0.44365 D100 -1.32769 -0.00031 0.00134 0.00157 0.00282 -1.32487 D101 2.27654 0.00059 0.00051 0.00356 0.00412 2.28065 D102 0.11673 -0.00001 -0.00471 -0.00390 -0.00867 0.10805 D103 -1.66160 -0.00033 0.00017 0.00114 0.00114 -1.66046 D104 1.94262 0.00056 -0.00065 0.00313 0.00244 1.94506 D105 -1.53867 -0.00040 -0.02133 -0.00756 -0.02875 -1.56742 D106 2.96618 -0.00073 -0.01645 -0.00252 -0.01894 2.94724 D107 0.28722 0.00016 -0.01727 -0.00053 -0.01764 0.26958 D108 1.28634 -0.00044 0.00403 -0.00480 -0.00076 1.28558 D109 -0.49199 -0.00076 0.00891 0.00024 0.00905 -0.48294 D110 3.11224 0.00013 0.00809 0.00223 0.01035 3.12259 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.022177 0.001800 NO RMS Displacement 0.004502 0.001200 NO Predicted change in Energy=-8.878957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283049 0.161912 0.183504 2 1 0 -1.945553 -0.793873 -0.177525 3 6 0 -1.962684 1.287969 -0.553109 4 6 0 -3.271801 0.178180 1.147688 5 1 0 -2.096795 2.260416 -0.118121 6 1 0 -1.208831 1.231795 -1.316161 7 1 0 -3.499176 1.094913 1.658335 8 1 0 -3.506296 -0.715465 1.695308 9 6 0 -4.733486 1.409634 -0.857201 10 1 0 -5.072563 2.351411 -0.462589 11 6 0 -3.749224 1.431300 -1.828930 12 6 0 -5.041451 0.260851 -0.156773 13 1 0 -3.539040 0.540024 -2.389685 14 1 0 -3.518402 2.350499 -2.334492 15 1 0 -4.874595 -0.695714 -0.614978 16 1 0 -5.798476 0.276400 0.604837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 C 1.383198 2.115519 0.000000 4 C 1.381139 2.111873 2.416222 0.000000 5 H 2.128236 3.058608 1.073710 2.705294 0.000000 6 H 2.132508 2.437741 1.074104 3.381789 1.811585 7 H 2.127107 3.058045 2.699734 1.073713 2.545754 8 H 2.133465 2.439173 3.384060 1.074000 3.759133 9 C 2.940157 3.618006 2.790093 2.769943 2.867439 10 H 3.604544 4.444352 3.287925 3.249411 2.997021 11 C 2.794800 3.306321 2.199997 3.264735 2.518893 12 C 2.781072 3.270697 3.269688 2.200027 3.559600 13 H 2.888215 3.035150 2.533245 3.565860 3.193716 14 H 3.557572 4.124735 2.592789 4.111613 2.634650 15 H 2.844153 2.963155 3.523925 2.537643 4.086776 16 H 3.542436 4.074627 4.132482 2.586198 4.261622 6 7 8 9 10 6 H 0.000000 7 H 3.756600 0.000000 8 H 4.259003 1.810770 0.000000 9 C 3.558858 2.819662 3.540811 0.000000 10 H 4.112244 2.924492 4.063919 1.075935 0.000000 11 C 2.599294 3.512364 4.133747 1.383293 2.112988 12 C 4.120181 2.523667 2.596170 1.380269 2.113039 13 H 2.657231 4.086069 4.273698 2.128716 3.057207 14 H 2.760908 4.185635 5.063553 2.131678 2.432990 15 H 4.200568 3.204072 2.685154 2.123928 3.057349 16 H 5.066345 2.658308 2.725254 2.134473 2.443772 11 12 13 14 15 11 C 0.000000 12 C 2.415763 0.000000 13 H 1.073777 2.705748 0.000000 14 H 1.074151 3.380647 1.811434 0.000000 15 H 2.695242 1.073689 2.541720 3.751720 0.000000 16 H 3.384738 1.073954 3.760547 4.259141 1.812873 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 -1.440028 -0.015618 0.308304 2 1 0 -1.792649 -0.035430 1.324687 3 6 0 -1.081525 1.205108 -0.234412 4 6 0 -1.056667 -1.210751 -0.268096 5 1 0 -0.931601 1.289237 -1.294270 6 1 0 -1.371506 2.115169 0.256910 7 1 0 -0.877621 -1.255749 -1.325819 8 1 0 -1.340378 -2.143084 0.183280 9 6 0 1.433985 0.000587 -0.311623 10 1 0 1.768561 -0.010636 -1.334154 11 6 0 1.067443 1.216592 0.236535 12 6 0 1.076459 -1.198920 0.270187 13 1 0 0.932977 1.299644 1.298617 14 1 0 1.340729 2.129574 -0.259024 15 1 0 0.913809 -1.241803 1.330618 16 1 0 1.359676 -2.128903 -0.186210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5569930 3.6674914 2.3337018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7156094594 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) = -231.615011427 A.U. after 11 cycles Convg = 0.3610D-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 -0.000838959 0.000067778 -0.001007298 2 1 0.000373787 0.000092049 0.000103925 3 6 -0.009661241 -0.000087021 -0.005773876 4 6 -0.007516506 0.000007722 -0.006426057 5 1 -0.000515101 -0.000213199 -0.000803010 6 1 0.000118433 0.000176878 -0.000080417 7 1 -0.000516312 -0.000451375 -0.000411648 8 1 -0.000096033 -0.000320907 -0.000168076 9 6 0.001051561 0.000916117 -0.000491169 10 1 -0.000588458 -0.000059052 -0.000070135 11 6 0.007985972 -0.000766779 0.007207278 12 6 0.008756808 0.000359848 0.006181403 13 1 0.001179815 0.000191327 0.000918733 14 1 0.000066366 -0.000031126 -0.000269071 15 1 0.000504107 -0.000088645 0.001263418 16 1 -0.000304241 0.000206384 -0.000174000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661241 RMS 0.003117127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002285110 RMS 0.000470128 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.94D-04 DEPred=-8.88D-05 R= 2.19D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1599D-01 Trust test= 2.19D+00 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00626 0.01338 0.01888 0.02429 0.02688 Eigenvalues --- 0.02957 0.03609 0.04014 0.04039 0.04231 Eigenvalues --- 0.04335 0.04545 0.04789 0.05182 0.05255 Eigenvalues --- 0.05644 0.05903 0.06162 0.06421 0.06702 Eigenvalues --- 0.07400 0.07668 0.09507 0.09700 0.09862 Eigenvalues --- 0.10765 0.24650 0.25583 0.26068 0.26176 Eigenvalues --- 0.26717 0.27666 0.28501 0.29242 0.30278 Eigenvalues --- 0.32141 0.32267 0.33461 0.36274 0.36700 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.02961571D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.96302 -3.00397 2.53219 -1.49124 Iteration 1 RMS(Cart)= 0.00590664 RMS(Int)= 0.00012421 Iteration 2 RMS(Cart)= 0.00002814 RMS(Int)= 0.00011694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011694 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03334 0.00000 -0.00098 0.00082 -0.00016 2.03318 R2 2.61387 0.00027 -0.00440 0.00107 -0.00340 2.61046 R3 2.60997 0.00031 0.00039 -0.00065 -0.00037 2.60961 R4 5.55609 -0.00039 0.00036 0.00153 0.00183 5.55792 R5 5.28141 -0.00125 -0.00604 -0.00051 -0.00655 5.27485 R6 5.25546 -0.00124 -0.00134 0.00170 0.00023 5.25569 R7 5.45794 -0.00093 -0.03871 -0.00753 -0.04617 5.41176 R8 5.37467 -0.00080 -0.01312 -0.00127 -0.01432 5.36035 R9 2.02902 0.00032 -0.00100 -0.00035 -0.00118 2.02783 R10 2.02976 0.00064 -0.00020 0.00048 0.00036 2.03013 R11 5.27251 -0.00131 -0.00453 0.00053 -0.00399 5.26852 R12 4.15739 -0.00229 0.00005 0.00000 0.00000 4.15739 R13 4.78714 -0.00168 -0.02249 -0.00541 -0.02782 4.75932 R14 4.89966 -0.00125 0.01030 0.00002 0.01019 4.90985 R15 2.02902 0.00033 -0.00106 0.00000 -0.00097 2.02806 R16 2.02957 0.00063 -0.00043 0.00095 0.00065 2.03021 R17 5.23443 -0.00085 0.00831 0.00311 0.01154 5.24598 R18 6.14050 -0.00024 0.02980 0.01055 0.03999 6.18049 R19 4.15745 -0.00210 -0.00008 0.00000 -0.00010 4.15735 R20 4.79545 -0.00153 -0.02153 -0.00515 -0.02666 4.76879 R21 4.88721 -0.00106 0.01313 0.00265 0.01571 4.90291 R22 5.41868 -0.00073 -0.02370 -0.00466 -0.02826 5.39041 R23 4.76002 -0.00152 -0.01367 -0.00269 -0.01629 4.74373 R24 4.91195 -0.00131 0.00532 -0.00018 0.00506 4.91701 R25 5.32839 -0.00045 0.00517 0.00273 0.00798 5.33637 R26 4.76904 -0.00143 -0.01022 -0.00273 -0.01296 4.75608 R27 4.90605 -0.00121 0.01576 -0.00019 0.01552 4.92157 R28 2.03322 0.00012 -0.00381 0.00363 0.00007 2.03329 R29 2.61404 0.00013 -0.00387 -0.00013 -0.00401 2.61004 R30 2.60833 0.00048 0.00044 0.00073 0.00118 2.60951 R31 2.02914 0.00040 -0.00114 -0.00047 -0.00139 2.02775 R32 2.02985 0.00059 -0.00028 0.00038 0.00022 2.03007 R33 2.02898 0.00046 -0.00030 -0.00082 -0.00091 2.02806 R34 2.02948 0.00048 0.00031 0.00004 0.00043 2.02991 A1 2.06214 0.00010 0.00011 0.00079 0.00107 2.06322 A2 2.05923 0.00009 0.00331 -0.00107 0.00221 2.06145 A3 2.11719 0.00021 0.00950 0.00097 0.01043 2.12762 A4 1.90329 0.00014 0.00491 0.00059 0.00550 1.90879 A5 1.87722 0.00019 0.01220 0.00170 0.01389 1.89111 A6 1.52454 0.00000 0.00288 0.00028 0.00335 1.52789 A7 1.49447 0.00003 0.01122 0.00183 0.01317 1.50764 A8 2.12703 -0.00030 -0.00063 0.00055 0.00015 2.12718 A9 1.70682 -0.00024 -0.00141 -0.00034 -0.00176 1.70506 A10 1.88285 -0.00006 0.00419 0.00021 0.00432 1.88717 A11 1.69287 -0.00013 0.00257 0.00062 0.00320 1.69607 A12 1.88504 -0.00001 0.00277 0.00064 0.00332 1.88836 A13 0.74756 0.00023 0.00185 0.00048 0.00221 0.74977 A14 0.75127 0.00030 0.00232 -0.00032 0.00196 0.75323 A15 0.89619 0.00026 -0.00042 0.00016 -0.00024 0.89594 A16 0.99654 0.00039 0.00273 0.00004 0.00275 0.99929 A17 0.99442 0.00037 0.00152 0.00101 0.00251 0.99693 A18 0.91865 0.00041 0.00375 0.00089 0.00466 0.92331 A19 2.08592 0.00027 0.00438 -0.00057 0.00371 2.08963 A20 2.09244 -0.00030 0.00243 -0.00005 0.00226 2.09469 A21 2.16583 0.00051 -0.00238 -0.00044 -0.00292 2.16290 A22 2.00737 -0.00032 -0.00386 0.00168 -0.00232 2.00505 A23 2.07532 0.00043 -0.00417 -0.00068 -0.00495 2.07037 A24 1.40224 -0.00001 -0.00181 -0.00052 -0.00224 1.40000 A25 2.24189 0.00039 0.00343 -0.00031 0.00304 2.24494 A26 1.47691 0.00001 0.00680 -0.00007 0.00682 1.48373 A27 1.52524 0.00013 -0.00308 -0.00072 -0.00361 1.52163 A28 0.81742 0.00040 0.00107 0.00039 0.00141 0.81882 A29 0.81121 0.00028 0.00011 -0.00012 -0.00007 0.81114 A30 0.72200 0.00035 0.00023 0.00058 0.00080 0.72280 A31 2.08710 0.00007 0.00185 -0.00083 0.00064 2.08774 A32 2.09724 -0.00016 0.00092 -0.00059 0.00003 2.09727 A33 1.62949 0.00016 -0.00341 -0.00096 -0.00436 1.62513 A34 2.15715 0.00038 -0.00232 0.00069 -0.00174 2.15542 A35 2.00610 -0.00017 -0.00299 0.00183 -0.00177 2.00433 A36 1.10101 0.00013 0.00250 0.00022 0.00274 1.10374 A37 2.08360 0.00040 -0.00332 -0.00115 -0.00457 2.07903 A38 1.43085 -0.00001 -0.00593 -0.00226 -0.00804 1.42281 A39 2.24434 0.00038 0.00813 -0.00071 0.00752 2.25186 A40 2.32977 0.00028 0.00474 0.00023 0.00505 2.33482 A41 1.50046 -0.00006 0.00425 -0.00150 0.00298 1.50345 A42 1.49604 0.00014 0.00995 0.00126 0.01130 1.50734 A43 0.81900 0.00043 0.00222 -0.00030 0.00183 0.82082 A44 0.81707 0.00027 -0.00168 -0.00057 -0.00226 0.81481 A45 0.70017 0.00010 -0.00629 -0.00099 -0.00732 0.69284 A46 1.08837 0.00038 -0.00279 -0.00073 -0.00365 1.08472 A47 0.83545 0.00014 -0.00537 -0.00127 -0.00661 0.82884 A48 0.72305 0.00031 -0.00083 0.00050 -0.00042 0.72263 A49 0.75000 0.00024 0.00162 0.00019 0.00175 0.75175 A50 0.75541 0.00019 -0.00005 -0.00060 -0.00073 0.75468 A51 2.09936 0.00040 0.01519 0.00220 0.01738 2.11674 A52 0.89909 0.00023 -0.00123 -0.00010 -0.00133 0.89776 A53 1.00413 0.00027 -0.00069 -0.00039 -0.00114 1.00299 A54 1.88721 0.00035 0.01242 0.00088 0.01332 1.90053 A55 1.70114 -0.00026 -0.00129 0.00023 -0.00113 1.70001 A56 1.00050 0.00033 0.00104 0.00010 0.00112 1.00162 A57 1.71120 -0.00025 -0.00236 -0.00099 -0.00335 1.70785 A58 0.92810 0.00030 0.00140 -0.00018 0.00118 0.92928 A59 1.50630 0.00022 0.01093 0.00073 0.01209 1.51839 A60 1.89791 -0.00017 -0.00107 -0.00058 -0.00181 1.89610 A61 1.47912 0.00019 0.01492 0.00351 0.01848 1.49760 A62 1.89334 -0.00017 0.00028 -0.00067 -0.00047 1.89287 A63 2.05801 0.00022 0.00630 -0.00041 0.00602 2.06403 A64 2.06245 -0.00001 -0.00146 0.00010 -0.00126 2.06119 A65 2.12736 -0.00031 -0.00178 0.00057 -0.00115 2.12621 A66 0.81796 0.00041 0.00158 0.00023 0.00179 0.81976 A67 0.80982 0.00031 -0.00007 0.00034 0.00028 0.81009 A68 2.23299 0.00047 0.00656 0.00030 0.00679 2.23979 A69 0.72293 0.00032 -0.00066 0.00063 -0.00003 0.72290 A70 2.09381 0.00028 -0.01020 -0.00249 -0.01280 2.08102 A71 1.46764 0.00006 0.00939 0.00065 0.01010 1.47773 A72 2.15992 0.00054 -0.00137 0.00050 -0.00089 2.15903 A73 1.41821 -0.00011 -0.00616 -0.00237 -0.00841 1.40980 A74 1.51928 0.00017 -0.00067 -0.00060 -0.00110 1.51818 A75 2.08648 0.00022 0.00036 0.00083 0.00094 2.08742 A76 2.09086 -0.00029 0.00468 -0.00044 0.00389 2.09474 A77 2.00694 -0.00026 -0.00098 0.00087 -0.00033 2.00661 A78 0.81977 0.00037 0.00115 -0.00035 0.00072 0.82049 A79 0.81322 0.00034 -0.00075 -0.00026 -0.00105 0.81218 A80 2.23051 0.00053 0.00786 0.00112 0.00897 2.23948 A81 0.72247 0.00034 -0.00164 0.00082 -0.00093 0.72154 A82 2.10181 0.00027 -0.01160 -0.00242 -0.01409 2.08772 A83 1.48663 0.00013 0.00486 0.00025 0.00528 1.49191 A84 2.14489 0.00056 0.00194 0.00155 0.00338 2.14827 A85 1.44800 -0.00016 -0.01329 -0.00353 -0.01666 1.43134 A86 1.48705 0.00023 0.00864 0.00276 0.01139 1.49844 A87 2.08319 0.00024 0.00638 -0.00123 0.00497 2.08816 A88 2.10029 -0.00028 -0.00008 -0.00090 -0.00124 2.09905 A89 2.00985 -0.00029 -0.00558 0.00204 -0.00378 2.00607 D1 -2.91217 0.00041 -0.00095 -0.00189 -0.00304 -2.91521 D2 -0.25319 -0.00049 0.00392 0.00103 0.00490 -0.24829 D3 1.64925 -0.00014 -0.00021 -0.00044 -0.00081 1.64844 D4 0.51545 0.00081 -0.01472 -0.00283 -0.01757 0.49788 D5 -3.10876 -0.00009 -0.00985 0.00009 -0.00963 -3.11839 D6 -1.20632 0.00026 -0.01398 -0.00138 -0.01534 -1.22165 D7 1.36837 0.00029 -0.01496 -0.00403 -0.01904 1.34933 D8 -2.25584 -0.00061 -0.01009 -0.00110 -0.01110 -2.26694 D9 -0.35340 -0.00026 -0.01422 -0.00257 -0.01681 -0.37021 D10 1.71837 0.00036 -0.01699 -0.00448 -0.02163 1.69675 D11 -1.90584 -0.00053 -0.01213 -0.00156 -0.01369 -1.91953 D12 -0.00340 -0.00018 -0.01626 -0.00303 -0.01940 -0.02279 D13 2.94226 -0.00034 -0.00807 -0.00145 -0.00941 2.93286 D14 0.27252 0.00033 -0.00324 -0.00291 -0.00632 0.26620 D15 -2.28003 -0.00011 -0.00750 -0.00158 -0.00905 -2.28908 D16 -1.58452 -0.00003 -0.01649 -0.00476 -0.02129 -1.60581 D17 -0.48490 -0.00074 0.00510 -0.00023 0.00493 -0.47997 D18 3.12854 -0.00007 0.00993 -0.00168 0.00802 3.13656 D19 0.57599 -0.00051 0.00567 -0.00035 0.00529 0.58128 D20 1.27150 -0.00043 -0.00332 -0.00353 -0.00695 1.26455 D21 -1.31722 -0.00021 0.00084 -0.00076 0.00019 -1.31703 D22 2.29622 0.00046 0.00567 -0.00221 0.00328 2.29950 D23 -0.25633 0.00002 0.00141 -0.00088 0.00055 -0.25578 D24 0.43918 0.00010 -0.00758 -0.00407 -0.01169 0.42748 D25 -1.65221 -0.00031 -0.00167 -0.00116 -0.00260 -1.65480 D26 1.96123 0.00035 0.00316 -0.00261 0.00049 1.96172 D27 -0.59132 -0.00008 -0.00110 -0.00129 -0.00224 -0.59355 D28 0.10419 0.00000 -0.01009 -0.00447 -0.01448 0.08971 D29 -2.43199 0.00013 0.00330 -0.00070 0.00265 -2.42934 D30 2.42361 0.00000 0.00225 -0.00077 0.00154 2.42514 D31 3.10810 -0.00003 0.00537 0.00197 0.00747 3.11556 D32 -1.68777 0.00011 -0.00671 -0.00117 -0.00786 -1.69563 D33 -3.11536 -0.00002 -0.00777 -0.00124 -0.00897 -3.12433 D34 -2.43087 -0.00004 -0.00465 0.00150 -0.00304 -2.43391 D35 -3.10508 -0.00012 -0.00948 -0.00258 -0.01209 -3.11717 D36 1.75051 -0.00025 -0.01053 -0.00265 -0.01320 1.73731 D37 2.43500 -0.00027 -0.00741 0.00009 -0.00727 2.42773 D38 -2.46462 0.00009 0.00301 -0.00112 0.00195 -2.46267 D39 -1.44859 0.00018 0.00126 -0.00049 0.00079 -1.44779 D40 -2.03558 0.00012 0.02228 0.00129 0.02364 -2.01194 D41 1.67434 -0.00001 -0.00381 -0.00045 -0.00419 1.67015 D42 2.69037 0.00009 -0.00556 0.00018 -0.00534 2.68503 D43 2.10338 0.00003 0.01545 0.00197 0.01750 2.12088 D44 2.11492 -0.00012 -0.00900 -0.00292 -0.01192 2.10300 D45 3.13095 -0.00002 -0.01075 -0.00229 -0.01307 3.11787 D46 2.54396 -0.00008 0.01026 -0.00051 0.00977 2.55373 D47 2.57296 -0.00007 -0.00955 -0.00310 -0.01271 2.56026 D48 -2.69419 0.00003 -0.01130 -0.00247 -0.01386 -2.70806 D49 3.00200 -0.00003 0.00971 -0.00068 0.00898 3.01099 D50 2.47804 -0.00002 -0.00403 -0.00169 -0.00581 2.47223 D51 1.46540 -0.00015 -0.00140 -0.00322 -0.00459 1.46081 D52 1.96167 0.00005 0.00066 0.00216 0.00276 1.96443 D53 -1.66061 0.00006 0.00014 -0.00035 -0.00027 -1.66087 D54 -2.67325 -0.00008 0.00277 -0.00187 0.00095 -2.67229 D55 -2.17698 0.00013 0.00484 0.00351 0.00830 -2.16868 D56 -2.04795 0.00007 -0.00701 -0.00218 -0.00920 -2.05715 D57 -3.06059 -0.00007 -0.00438 -0.00371 -0.00798 -3.06857 D58 -2.56432 0.00014 -0.00231 0.00168 -0.00063 -2.56495 D59 -2.50100 0.00001 -0.00873 -0.00211 -0.01075 -2.51175 D60 2.76954 -0.00012 -0.00610 -0.00363 -0.00953 2.76002 D61 -3.01737 0.00009 -0.00403 0.00175 -0.00218 -3.01955 D62 2.54632 -0.00008 0.00753 -0.00037 0.00713 2.55344 D63 3.00456 -0.00004 0.00685 -0.00046 0.00634 3.01090 D64 -2.03620 0.00009 0.01624 0.00324 0.01954 -2.01667 D65 2.10109 0.00010 0.01380 0.00270 0.01652 2.11761 D66 2.11608 -0.00017 -0.01147 -0.00282 -0.01434 2.10174 D67 2.57433 -0.00013 -0.01216 -0.00292 -0.01513 2.55920 D68 -2.46644 0.00000 -0.00277 0.00078 -0.00193 -2.46837 D69 1.67086 0.00001 -0.00521 0.00024 -0.00495 1.66591 D70 3.13032 -0.00002 -0.01175 -0.00211 -0.01388 3.11644 D71 -2.69461 0.00003 -0.01244 -0.00221 -0.01467 -2.70929 D72 -1.45219 0.00016 -0.00305 0.00149 -0.00147 -1.45367 D73 2.68510 0.00016 -0.00549 0.00095 -0.00449 2.68061 D74 -1.99131 -0.00005 -0.01076 -0.00136 -0.01217 -2.00348 D75 -2.56575 0.00004 -0.00216 0.00153 -0.00057 -2.56631 D76 -3.01903 0.00000 -0.00291 0.00141 -0.00137 -3.02040 D77 -2.17439 0.00002 0.00403 0.00321 0.00730 -2.16709 D78 -2.04858 0.00000 -0.00641 -0.00242 -0.00893 -2.05751 D79 -2.50187 -0.00004 -0.00716 -0.00254 -0.00973 -2.51160 D80 -1.65723 -0.00002 -0.00022 -0.00074 -0.00106 -1.65829 D81 -3.06051 -0.00009 -0.00488 -0.00360 -0.00851 -3.06903 D82 2.76939 -0.00012 -0.00563 -0.00373 -0.00932 2.76007 D83 -2.66916 -0.00011 0.00131 -0.00193 -0.00065 -2.66980 D84 2.05446 -0.00020 -0.01086 -0.00148 -0.01231 2.04215 D85 -0.96574 0.00022 0.00227 0.00180 0.00416 -0.96158 D86 0.91774 -0.00022 0.00626 0.00213 0.00833 0.92607 D87 -0.36025 -0.00022 -0.01149 -0.00249 -0.01401 -0.37426 D88 1.38003 0.00017 -0.02065 -0.00479 -0.02553 1.35450 D89 -2.24763 -0.00065 -0.01352 -0.00164 -0.01514 -2.26277 D90 -0.00973 -0.00016 -0.01379 -0.00299 -0.01678 -0.02651 D91 1.73056 0.00024 -0.02294 -0.00528 -0.02831 1.70225 D92 -1.89711 -0.00059 -0.01582 -0.00213 -0.01791 -1.91502 D93 1.62896 0.00006 0.00672 0.00068 0.00730 1.63626 D94 -2.91395 0.00045 -0.00244 -0.00162 -0.00422 -2.91817 D95 -0.25842 -0.00037 0.00469 0.00153 0.00618 -0.25225 D96 -1.22474 0.00046 -0.00698 -0.00036 -0.00732 -1.23206 D97 0.51554 0.00085 -0.01614 -0.00266 -0.01884 0.49669 D98 -3.11213 0.00002 -0.00902 0.00049 -0.00845 -3.12057 D99 0.44365 0.00009 -0.00754 -0.00472 -0.01231 0.43134 D100 -1.32487 -0.00027 0.00443 0.00002 0.00454 -1.32033 D101 2.28065 0.00063 0.00600 -0.00031 0.00563 2.28628 D102 0.10805 0.00001 -0.00880 -0.00538 -0.01409 0.09397 D103 -1.66046 -0.00035 0.00317 -0.00065 0.00275 -1.65771 D104 1.94506 0.00055 0.00474 -0.00097 0.00385 1.94891 D105 -1.56742 -0.00015 -0.02101 -0.00597 -0.02708 -1.59451 D106 2.94724 -0.00051 -0.00904 -0.00123 -0.01024 2.93700 D107 0.26958 0.00038 -0.00747 -0.00156 -0.00915 0.26043 D108 1.28558 -0.00051 -0.00632 -0.00500 -0.01133 1.27425 D109 -0.48294 -0.00087 0.00565 -0.00027 0.00551 -0.47743 D110 3.12259 0.00002 0.00722 -0.00059 0.00660 3.12918 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.030356 0.001800 NO RMS Displacement 0.005907 0.001200 NO Predicted change in Energy=-4.630486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283609 0.158752 0.177577 2 1 0 -1.937308 -0.793888 -0.183175 3 6 0 -1.964266 1.288243 -0.550800 4 6 0 -3.269405 0.169107 1.144588 5 1 0 -2.109682 2.259302 -0.117897 6 1 0 -1.206612 1.241107 -1.310965 7 1 0 -3.497679 1.082601 1.659546 8 1 0 -3.498439 -0.726718 1.691627 9 6 0 -4.732295 1.416320 -0.858128 10 1 0 -5.082338 2.358205 -0.473368 11 6 0 -3.749526 1.430890 -1.828485 12 6 0 -5.042792 0.270097 -0.153403 13 1 0 -3.529574 0.533193 -2.373622 14 1 0 -3.518349 2.343663 -2.345645 15 1 0 -4.875423 -0.690441 -0.601872 16 1 0 -5.804126 0.289818 0.604129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075913 0.000000 3 C 1.381399 2.114508 0.000000 4 C 1.380945 2.113006 2.414579 0.000000 5 H 2.128348 3.058749 1.073083 2.703284 0.000000 6 H 2.132410 2.438654 1.074296 3.381425 1.809880 7 H 2.126897 3.058036 2.698013 1.073202 2.543711 8 H 2.133592 2.440598 3.382636 1.074342 3.757571 9 C 2.941127 3.626642 2.787981 2.776051 2.852483 10 H 3.618592 4.462187 3.297451 3.270575 2.995467 11 C 2.791331 3.307690 2.199995 3.265237 2.510272 12 C 2.781193 3.282831 3.266782 2.199973 3.544197 13 H 2.863782 3.015711 2.518524 3.546554 3.175506 14 H 3.558801 4.125554 2.598183 4.119756 2.637104 15 H 2.836577 2.969600 3.520316 2.523537 4.072412 16 H 3.548684 4.092254 4.132219 2.594509 4.248424 6 7 8 9 10 6 H 0.000000 7 H 3.754736 0.000000 8 H 4.259150 1.809603 0.000000 9 C 3.558961 2.823885 3.551938 0.000000 10 H 4.119554 2.947479 4.088115 1.075973 0.000000 11 C 2.601972 3.514412 4.136363 1.381173 2.114862 12 C 4.122995 2.516807 2.604381 1.380895 2.112850 13 H 2.650761 4.070541 4.256123 2.126775 3.058220 14 H 2.762304 4.199078 5.072198 2.132214 2.439609 15 H 4.206408 3.186827 2.675357 2.127109 3.058360 16 H 5.070470 2.657462 2.744483 2.134484 2.441353 11 12 13 14 15 11 C 0.000000 12 C 2.413685 0.000000 13 H 1.073040 2.699707 0.000000 14 H 1.074268 3.380758 1.810721 0.000000 15 H 2.696714 1.073206 2.539229 3.753422 0.000000 16 H 3.382460 1.074184 3.754972 4.259603 1.810478 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 -1.439514 -0.005815 0.306748 2 1 0 -1.804247 -0.017830 1.318882 3 6 0 -1.073614 1.208321 -0.241205 4 6 0 -1.065136 -1.206132 -0.264294 5 1 0 -0.907578 1.286534 -1.298477 6 1 0 -1.363353 2.124183 0.239795 7 1 0 -0.882976 -1.256961 -1.320701 8 1 0 -1.361222 -2.134650 0.187811 9 6 0 1.436398 -0.003313 -0.309167 10 1 0 1.790141 -0.015164 -1.325260 11 6 0 1.072543 1.209493 0.242512 12 6 0 1.069976 -1.204076 0.265962 13 1 0 0.915753 1.284402 1.301389 14 1 0 1.356999 2.126292 -0.239791 15 1 0 0.895528 -1.254648 1.323687 16 1 0 1.357037 -2.133027 -0.190675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5646091 3.6660442 2.3334391 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7805029210 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) = -231.615132664 A.U. after 11 cycles Convg = 0.9104D-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 0.000318636 -0.000066240 -0.000033513 2 1 0.000054263 0.000028545 -0.000075041 3 6 -0.008953648 0.001000119 -0.006561256 4 6 -0.008763938 0.000330446 -0.005992140 5 1 -0.000204251 -0.000106791 -0.000064391 6 1 -0.000140717 -0.000091657 -0.000154892 7 1 -0.000180756 -0.000125069 -0.000145142 8 1 -0.000325062 -0.000239686 -0.000580953 9 6 -0.000641840 0.000016961 -0.000194267 10 1 0.000023945 0.000049562 -0.000166327 11 6 0.008984613 -0.000647910 0.006197978 12 6 0.008993876 -0.000540631 0.007120929 13 1 0.000502105 -0.000004650 0.000229420 14 1 0.000129561 0.000009842 0.000080602 15 1 0.000201494 0.000042726 0.000326278 16 1 0.000001719 0.000344433 0.000012716 ------------------------------------------------------------------- Cartesian Forces: Max 0.008993876 RMS 0.003196221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002305310 RMS 0.000473642 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.21D-04 DEPred=-4.63D-05 R= 2.62D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.4000D+00 4.6970D-01 Trust test= 2.62D+00 RLast= 1.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.01280 0.01887 0.02498 0.02639 Eigenvalues --- 0.02766 0.03393 0.03613 0.04004 0.04036 Eigenvalues --- 0.04321 0.04378 0.04745 0.05206 0.05285 Eigenvalues --- 0.05663 0.05921 0.06177 0.06417 0.06698 Eigenvalues --- 0.07412 0.07724 0.09388 0.09639 0.09868 Eigenvalues --- 0.10506 0.24624 0.25613 0.26068 0.26227 Eigenvalues --- 0.26737 0.27648 0.28517 0.29268 0.30153 Eigenvalues --- 0.32109 0.32247 0.33461 0.36498 0.38229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.60273213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64648 -1.18885 0.69143 -0.34189 0.19283 Iteration 1 RMS(Cart)= 0.00285550 RMS(Int)= 0.00001772 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001498 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03318 0.00002 0.00014 -0.00012 0.00002 2.03320 R2 2.61046 0.00081 -0.00030 -0.00010 -0.00040 2.61007 R3 2.60961 0.00080 0.00040 0.00046 0.00087 2.61048 R4 5.55792 -0.00037 0.00565 -0.00075 0.00489 5.56281 R5 5.27485 -0.00106 0.00158 -0.00185 -0.00026 5.27459 R6 5.25569 -0.00108 0.00245 0.00107 0.00353 5.25923 R7 5.41176 -0.00058 -0.01390 -0.00363 -0.01754 5.39422 R8 5.36035 -0.00062 -0.00385 0.00124 -0.00261 5.35774 R9 2.02783 0.00035 -0.00041 -0.00019 -0.00061 2.02722 R10 2.03013 0.00061 0.00037 -0.00039 -0.00003 2.03010 R11 5.26852 -0.00100 0.00045 0.00021 0.00068 5.26920 R12 4.15739 -0.00231 -0.00002 0.00000 0.00001 4.15739 R13 4.75932 -0.00136 -0.01223 -0.00132 -0.01356 4.74576 R14 4.90985 -0.00140 0.00317 -0.00164 0.00155 4.91140 R15 2.02806 0.00042 -0.00017 -0.00030 -0.00049 2.02757 R16 2.03021 0.00056 0.00056 -0.00065 -0.00012 2.03009 R17 5.24598 -0.00089 0.00740 0.00030 0.00769 5.25367 R18 6.18049 -0.00041 0.01511 0.00251 0.01768 6.19817 R19 4.15735 -0.00225 -0.00005 0.00000 0.00000 4.15735 R20 4.76879 -0.00132 -0.01114 -0.00137 -0.01251 4.75629 R21 4.90291 -0.00132 0.00520 0.00011 0.00537 4.90828 R22 5.39041 -0.00043 -0.00934 -0.00091 -0.01027 5.38014 R23 4.74373 -0.00127 -0.00729 0.00006 -0.00724 4.73648 R24 4.91701 -0.00144 0.00136 -0.00156 -0.00018 4.91683 R25 5.33637 -0.00037 0.00458 0.00151 0.00608 5.34245 R26 4.75608 -0.00132 -0.00651 -0.00133 -0.00782 4.74826 R27 4.92157 -0.00151 0.00360 -0.00325 0.00042 4.92199 R28 2.03329 0.00009 0.00102 -0.00111 -0.00013 2.03316 R29 2.61004 0.00081 -0.00069 0.00040 -0.00030 2.60974 R30 2.60951 0.00065 0.00104 -0.00023 0.00080 2.61032 R31 2.02775 0.00047 -0.00038 -0.00021 -0.00056 2.02719 R32 2.03007 0.00056 0.00037 -0.00041 -0.00005 2.03003 R33 2.02806 0.00043 -0.00039 -0.00013 -0.00053 2.02754 R34 2.02991 0.00051 0.00030 -0.00030 -0.00002 2.02990 A1 2.06322 0.00006 0.00007 -0.00016 -0.00009 2.06312 A2 2.06145 0.00005 0.00026 0.00008 0.00036 2.06181 A3 2.12762 0.00015 0.00224 0.00007 0.00231 2.12993 A4 1.90879 0.00006 0.00107 -0.00046 0.00061 1.90940 A5 1.89111 0.00012 0.00407 0.00084 0.00491 1.89602 A6 1.52789 -0.00008 0.00053 -0.00065 -0.00012 1.52777 A7 1.50764 -0.00002 0.00395 0.00093 0.00488 1.51252 A8 2.12718 -0.00022 -0.00005 0.00029 0.00023 2.12742 A9 1.70506 -0.00013 -0.00194 0.00034 -0.00160 1.70346 A10 1.88717 -0.00009 0.00007 0.00084 0.00091 1.88807 A11 1.69607 -0.00005 0.00038 0.00053 0.00091 1.69698 A12 1.88836 0.00000 0.00050 0.00066 0.00115 1.88952 A13 0.74977 0.00028 0.00043 0.00052 0.00095 0.75072 A14 0.75323 0.00023 0.00022 -0.00015 0.00008 0.75331 A15 0.89594 0.00041 -0.00034 0.00030 -0.00004 0.89590 A16 0.99929 0.00040 0.00080 0.00030 0.00110 1.00039 A17 0.99693 0.00045 0.00099 0.00088 0.00186 0.99879 A18 0.92331 0.00036 0.00200 0.00093 0.00292 0.92623 A19 2.08963 -0.00005 0.00069 0.00005 0.00076 2.09039 A20 2.09469 -0.00026 0.00065 -0.00036 0.00030 2.09499 A21 2.16290 0.00046 0.00067 -0.00075 -0.00007 2.16283 A22 2.00505 -0.00005 -0.00036 0.00107 0.00072 2.00577 A23 2.07037 0.00059 -0.00237 0.00023 -0.00215 2.06823 A24 1.40000 0.00020 -0.00177 0.00020 -0.00157 1.39843 A25 2.24494 0.00045 0.00060 -0.00072 -0.00012 2.24481 A26 1.48373 0.00001 0.00170 -0.00094 0.00077 1.48450 A27 1.52163 0.00010 -0.00139 -0.00065 -0.00206 1.51957 A28 0.81882 0.00044 0.00068 0.00031 0.00099 0.81982 A29 0.81114 0.00040 -0.00002 -0.00002 -0.00003 0.81111 A30 0.72280 0.00038 0.00059 0.00020 0.00078 0.72358 A31 2.08774 -0.00008 -0.00019 0.00060 0.00046 2.08820 A32 2.09727 -0.00017 0.00024 -0.00081 -0.00052 2.09675 A33 1.62513 0.00008 -0.00108 -0.00117 -0.00225 1.62288 A34 2.15542 0.00040 0.00045 0.00028 0.00070 2.15612 A35 2.00433 -0.00003 -0.00004 0.00112 0.00116 2.00549 A36 1.10374 0.00017 0.00001 0.00113 0.00113 1.10488 A37 2.07903 0.00051 -0.00259 -0.00064 -0.00325 2.07578 A38 1.42281 0.00012 -0.00413 -0.00169 -0.00582 1.41699 A39 2.25186 0.00034 0.00112 -0.00183 -0.00074 2.25112 A40 2.33482 0.00030 0.00079 -0.00054 0.00021 2.33503 A41 1.50345 -0.00002 -0.00023 -0.00274 -0.00299 1.50046 A42 1.50734 0.00007 0.00313 -0.00023 0.00289 1.51023 A43 0.82082 0.00036 0.00040 -0.00009 0.00031 0.82113 A44 0.81481 0.00033 -0.00110 -0.00026 -0.00136 0.81345 A45 0.69284 0.00016 -0.00263 -0.00056 -0.00318 0.68966 A46 1.08472 0.00035 -0.00118 -0.00054 -0.00172 1.08300 A47 0.82884 0.00023 -0.00252 -0.00054 -0.00305 0.82578 A48 0.72263 0.00038 0.00018 0.00024 0.00041 0.72305 A49 0.75175 0.00025 0.00020 0.00008 0.00028 0.75203 A50 0.75468 0.00024 -0.00075 0.00013 -0.00061 0.75407 A51 2.11674 0.00032 0.00391 0.00091 0.00481 2.12155 A52 0.89776 0.00041 -0.00071 0.00010 -0.00061 0.89715 A53 1.00299 0.00039 -0.00058 0.00020 -0.00037 1.00261 A54 1.90053 0.00020 0.00309 -0.00034 0.00274 1.90328 A55 1.70001 -0.00012 -0.00144 0.00073 -0.00071 1.69930 A56 1.00162 0.00040 0.00015 0.00011 0.00026 1.00188 A57 1.70785 -0.00013 -0.00175 -0.00034 -0.00208 1.70576 A58 0.92928 0.00032 0.00032 0.00031 0.00063 0.92991 A59 1.51839 0.00009 0.00278 -0.00034 0.00241 1.52080 A60 1.89610 -0.00014 -0.00194 0.00017 -0.00177 1.89433 A61 1.49760 0.00011 0.00508 0.00185 0.00692 1.50452 A62 1.89287 -0.00011 -0.00093 0.00009 -0.00083 1.89203 A63 2.06403 0.00005 0.00133 -0.00119 0.00016 2.06419 A64 2.06119 0.00004 -0.00104 0.00060 -0.00040 2.06079 A65 2.12621 -0.00020 -0.00011 0.00075 0.00062 2.12683 A66 0.81976 0.00041 0.00032 0.00016 0.00048 0.82024 A67 0.81009 0.00041 -0.00009 0.00012 0.00003 0.81012 A68 2.23979 0.00050 0.00162 -0.00056 0.00106 2.24085 A69 0.72290 0.00038 0.00028 0.00028 0.00057 0.72347 A70 2.08102 0.00047 -0.00579 -0.00070 -0.00648 2.07453 A71 1.47773 0.00009 0.00306 -0.00056 0.00250 1.48024 A72 2.15903 0.00050 0.00045 0.00011 0.00056 2.15959 A73 1.40980 0.00009 -0.00457 -0.00084 -0.00541 1.40439 A74 1.51818 0.00013 -0.00051 -0.00068 -0.00122 1.51696 A75 2.08742 -0.00001 0.00062 0.00085 0.00147 2.08890 A76 2.09474 -0.00022 0.00129 -0.00047 0.00085 2.09559 A77 2.00661 -0.00011 0.00002 0.00034 0.00038 2.00698 A78 0.82049 0.00042 0.00015 0.00015 0.00031 0.82080 A79 0.81218 0.00043 -0.00026 -0.00011 -0.00036 0.81181 A80 2.23948 0.00054 0.00270 0.00009 0.00278 2.24226 A81 0.72154 0.00040 0.00020 0.00047 0.00067 0.72220 A82 2.08772 0.00050 -0.00567 -0.00076 -0.00646 2.08127 A83 1.49191 0.00009 0.00131 -0.00102 0.00029 1.49220 A84 2.14827 0.00058 0.00294 0.00049 0.00340 2.15167 A85 1.43134 0.00012 -0.00701 -0.00189 -0.00892 1.42242 A86 1.49844 0.00018 0.00392 0.00132 0.00523 1.50367 A87 2.08816 -0.00012 0.00137 -0.00029 0.00111 2.08927 A88 2.09905 -0.00027 -0.00102 -0.00051 -0.00150 2.09755 A89 2.00607 0.00000 -0.00059 0.00097 0.00041 2.00648 D1 -2.91521 0.00036 -0.00289 -0.00063 -0.00349 -2.91869 D2 -0.24829 -0.00049 -0.00050 0.00146 0.00096 -0.24733 D3 1.64844 -0.00019 -0.00141 -0.00044 -0.00185 1.64659 D4 0.49788 0.00085 -0.00417 -0.00152 -0.00569 0.49220 D5 -3.11839 0.00000 -0.00179 0.00057 -0.00123 -3.11962 D6 -1.22165 0.00030 -0.00269 -0.00134 -0.00405 -1.22570 D7 1.34933 0.00027 -0.00654 -0.00180 -0.00832 1.34101 D8 -2.26694 -0.00057 -0.00415 0.00029 -0.00386 -2.27081 D9 -0.37021 -0.00028 -0.00506 -0.00161 -0.00668 -0.37688 D10 1.69675 0.00041 -0.00769 -0.00216 -0.00982 1.68693 D11 -1.91953 -0.00044 -0.00531 -0.00007 -0.00537 -1.92489 D12 -0.02279 -0.00014 -0.00621 -0.00197 -0.00818 -0.03097 D13 2.93286 -0.00033 -0.00133 -0.00053 -0.00186 2.93100 D14 0.26620 0.00034 -0.00177 -0.00302 -0.00478 0.26142 D15 -2.28908 -0.00005 -0.00196 -0.00009 -0.00204 -2.29112 D16 -1.60581 0.00005 -0.00688 -0.00221 -0.00908 -1.61489 D17 -0.47997 -0.00081 -0.00006 0.00033 0.00027 -0.47970 D18 3.13656 -0.00015 -0.00050 -0.00216 -0.00265 3.13391 D19 0.58128 -0.00054 -0.00069 0.00077 0.00009 0.58137 D20 1.26455 -0.00043 -0.00561 -0.00135 -0.00695 1.25760 D21 -1.31703 -0.00027 0.00034 -0.00071 -0.00038 -1.31741 D22 2.29950 0.00040 -0.00010 -0.00320 -0.00329 2.29620 D23 -0.25578 0.00001 -0.00029 -0.00027 -0.00056 -0.25634 D24 0.42748 0.00012 -0.00521 -0.00239 -0.00760 0.41989 D25 -1.65480 -0.00041 -0.00029 -0.00090 -0.00119 -1.65599 D26 1.96172 0.00026 -0.00073 -0.00338 -0.00411 1.95762 D27 -0.59355 -0.00013 -0.00092 -0.00045 -0.00137 -0.59493 D28 0.08971 -0.00002 -0.00584 -0.00257 -0.00841 0.08130 D29 -2.42934 0.00006 0.00128 0.00015 0.00143 -2.42791 D30 2.42514 -0.00003 0.00022 -0.00018 0.00003 2.42517 D31 3.11556 0.00005 0.00272 0.00289 0.00561 3.12117 D32 -1.69563 0.00012 -0.00162 -0.00057 -0.00218 -1.69781 D33 -3.12433 0.00002 -0.00269 -0.00090 -0.00358 -3.12792 D34 -2.43391 0.00010 -0.00018 0.00217 0.00200 -2.43192 D35 -3.11717 -0.00004 -0.00447 -0.00184 -0.00630 -3.12347 D36 1.73731 -0.00014 -0.00553 -0.00217 -0.00770 1.72961 D37 2.42773 -0.00005 -0.00302 0.00091 -0.00212 2.42561 D38 -2.46267 0.00001 -0.00003 -0.00005 -0.00009 -2.46276 D39 -1.44779 0.00015 0.00026 0.00022 0.00047 -1.44732 D40 -2.01194 0.00002 0.00724 0.00042 0.00765 -2.00429 D41 1.67015 -0.00004 -0.00095 -0.00023 -0.00118 1.66897 D42 2.68503 0.00009 -0.00066 0.00004 -0.00063 2.68440 D43 2.12088 -0.00003 0.00632 0.00025 0.00655 2.12743 D44 2.10300 -0.00019 -0.00444 -0.00157 -0.00601 2.09699 D45 3.11787 -0.00006 -0.00416 -0.00130 -0.00545 3.11242 D46 2.55373 -0.00018 0.00283 -0.00109 0.00173 2.55546 D47 2.56026 -0.00014 -0.00486 -0.00181 -0.00667 2.55358 D48 -2.70806 -0.00001 -0.00458 -0.00154 -0.00611 -2.71417 D49 3.01099 -0.00013 0.00241 -0.00134 0.00106 3.01205 D50 2.47223 -0.00001 -0.00157 -0.00069 -0.00226 2.46997 D51 1.46081 -0.00015 -0.00191 -0.00135 -0.00325 1.45755 D52 1.96443 0.00009 0.00227 0.00276 0.00504 1.96947 D53 -1.66087 0.00004 -0.00086 -0.00038 -0.00128 -1.66215 D54 -2.67229 -0.00010 -0.00120 -0.00104 -0.00227 -2.67457 D55 -2.16868 0.00014 0.00297 0.00307 0.00602 -2.16265 D56 -2.05715 0.00006 -0.00329 -0.00187 -0.00517 -2.06232 D57 -3.06857 -0.00008 -0.00363 -0.00253 -0.00616 -3.07473 D58 -2.56495 0.00016 0.00055 0.00158 0.00213 -2.56282 D59 -2.51175 0.00004 -0.00347 -0.00171 -0.00518 -2.51693 D60 2.76002 -0.00011 -0.00381 -0.00237 -0.00618 2.75384 D61 -3.01955 0.00013 0.00037 0.00174 0.00212 -3.01743 D62 2.55344 -0.00018 0.00246 -0.00086 0.00161 2.55505 D63 3.01090 -0.00015 0.00204 -0.00112 0.00093 3.01183 D64 -2.01667 0.00007 0.00599 0.00171 0.00768 -2.00899 D65 2.11761 0.00001 0.00665 0.00080 0.00744 2.12505 D66 2.10174 -0.00015 -0.00460 -0.00100 -0.00558 2.09616 D67 2.55920 -0.00012 -0.00501 -0.00126 -0.00626 2.55294 D68 -2.46837 0.00009 -0.00107 0.00156 0.00049 -2.46788 D69 1.66591 0.00004 -0.00041 0.00066 0.00024 1.66616 D70 3.11644 -0.00003 -0.00409 -0.00086 -0.00495 3.11149 D71 -2.70929 0.00000 -0.00451 -0.00112 -0.00562 -2.71491 D72 -1.45367 0.00022 -0.00056 0.00170 0.00112 -1.45255 D73 2.68061 0.00016 0.00010 0.00080 0.00088 2.68149 D74 -2.00348 -0.00011 -0.00401 -0.00013 -0.00413 -2.00761 D75 -2.56631 0.00012 0.00005 0.00210 0.00214 -2.56417 D76 -3.02040 0.00010 -0.00020 0.00214 0.00194 -3.01847 D77 -2.16709 0.00004 0.00209 0.00302 0.00508 -2.16201 D78 -2.05751 0.00010 -0.00326 -0.00190 -0.00515 -2.06266 D79 -2.51160 0.00008 -0.00350 -0.00186 -0.00536 -2.51696 D80 -1.65829 0.00002 -0.00122 -0.00099 -0.00221 -1.66050 D81 -3.06903 -0.00010 -0.00387 -0.00243 -0.00628 -3.07531 D82 2.76007 -0.00011 -0.00411 -0.00239 -0.00649 2.75358 D83 -2.66980 -0.00018 -0.00183 -0.00152 -0.00335 -2.67315 D84 2.04215 0.00007 -0.00445 -0.00145 -0.00590 2.03625 D85 -0.96158 0.00042 0.00112 0.00100 0.00211 -0.95946 D86 0.92607 -0.00035 0.00319 0.00223 0.00544 0.93150 D87 -0.37426 -0.00020 -0.00398 -0.00111 -0.00509 -0.37935 D88 1.35450 0.00025 -0.00951 -0.00156 -0.01106 1.34344 D89 -2.26277 -0.00060 -0.00475 0.00022 -0.00453 -2.26730 D90 -0.02651 -0.00007 -0.00508 -0.00152 -0.00660 -0.03311 D91 1.70225 0.00038 -0.01062 -0.00197 -0.01257 1.68968 D92 -1.91502 -0.00047 -0.00585 -0.00019 -0.00604 -1.92106 D93 1.63626 0.00001 0.00102 0.00029 0.00129 1.63755 D94 -2.91817 0.00046 -0.00452 -0.00015 -0.00468 -2.92285 D95 -0.25225 -0.00039 0.00024 0.00162 0.00185 -0.25040 D96 -1.23206 0.00047 0.00022 -0.00046 -0.00026 -1.23232 D97 0.49669 0.00092 -0.00531 -0.00091 -0.00623 0.49047 D98 -3.12057 0.00008 -0.00055 0.00087 0.00030 -3.12027 D99 0.43134 0.00013 -0.00520 -0.00326 -0.00847 0.42287 D100 -1.32033 -0.00034 0.00141 -0.00076 0.00064 -1.31969 D101 2.28628 0.00061 0.00192 -0.00141 0.00050 2.28678 D102 0.09397 -0.00001 -0.00578 -0.00363 -0.00943 0.08454 D103 -1.65771 -0.00048 0.00083 -0.00114 -0.00032 -1.65803 D104 1.94891 0.00048 0.00134 -0.00178 -0.00046 1.94844 D105 -1.59451 -0.00005 -0.00757 -0.00356 -0.01115 -1.60565 D106 2.93700 -0.00052 -0.00096 -0.00107 -0.00203 2.93497 D107 0.26043 0.00044 -0.00045 -0.00171 -0.00218 0.25826 D108 1.27425 -0.00051 -0.00642 -0.00308 -0.00952 1.26473 D109 -0.47743 -0.00098 0.00019 -0.00058 -0.00040 -0.47784 D110 3.12918 -0.00002 0.00069 -0.00123 -0.00055 3.12863 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015223 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-1.309970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282418 0.157988 0.176027 2 1 0 -1.933112 -0.793229 -0.185612 3 6 0 -1.964881 1.289133 -0.550171 4 6 0 -3.268229 0.164830 1.143712 5 1 0 -2.116102 2.259342 -0.118152 6 1 0 -1.206636 1.245076 -1.309908 7 1 0 -3.498189 1.076508 1.660598 8 1 0 -3.496965 -0.733303 1.686953 9 6 0 -4.733005 1.418013 -0.859544 10 1 0 -5.085344 2.360763 -0.479218 11 6 0 -3.749485 1.430209 -1.828950 12 6 0 -5.043813 0.273960 -0.150610 13 1 0 -3.523236 0.530490 -2.367551 14 1 0 -3.517829 2.341055 -2.349233 15 1 0 -4.876338 -0.688456 -0.594324 16 1 0 -5.805842 0.297874 0.606089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075924 0.000000 3 C 1.381188 2.114272 0.000000 4 C 1.381407 2.113651 2.414956 0.000000 5 H 2.128354 3.058796 1.072760 2.703087 0.000000 6 H 2.132386 2.438545 1.074280 3.381916 1.810013 7 H 2.127377 3.058411 2.698841 1.072944 2.544251 8 H 2.133640 2.440436 3.382639 1.074278 3.757806 9 C 2.943713 3.630865 2.788338 2.780121 2.847047 10 H 3.624632 4.468830 3.300108 3.279929 2.992834 11 C 2.791194 3.308089 2.199998 3.266422 2.506438 12 C 2.783063 3.288857 3.266503 2.199972 3.537554 13 H 2.854500 3.006923 2.511350 3.539450 3.166820 14 H 3.559347 4.125084 2.599002 4.122975 2.636140 15 H 2.835194 2.973315 3.519856 2.516919 4.066344 16 H 3.552328 4.100651 4.131889 2.597348 4.240998 6 7 8 9 10 6 H 0.000000 7 H 3.755468 0.000000 8 H 4.259198 1.810003 0.000000 9 C 3.559215 2.827103 3.555362 0.000000 10 H 4.120580 2.957564 4.097376 1.075904 0.000000 11 C 2.601877 3.516419 4.135954 1.381017 2.114764 12 C 4.124435 2.512671 2.604603 1.381320 2.112926 13 H 2.644972 4.065064 4.246982 2.127280 3.058739 14 H 2.760974 4.204546 5.073746 2.132565 2.440173 15 H 4.209195 3.177903 2.666253 2.127932 3.058541 16 H 5.071581 2.653963 2.750001 2.133957 2.439779 11 12 13 14 15 11 C 0.000000 12 C 2.414336 0.000000 13 H 1.072742 2.700516 0.000000 14 H 1.074244 3.381634 1.810666 0.000000 15 H 2.698673 1.072928 2.541859 3.755421 0.000000 16 H 3.382336 1.074176 3.755920 4.259521 1.810474 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 -1.440680 -0.002431 0.305298 2 1 0 -1.809274 -0.010905 1.316079 3 6 0 -1.070959 1.209403 -0.244653 4 6 0 -1.068083 -1.205487 -0.262252 5 1 0 -0.897527 1.284359 -1.300644 6 1 0 -1.360265 2.127207 0.232858 7 1 0 -0.883766 -1.259797 -1.317850 8 1 0 -1.365508 -2.131804 0.193322 9 6 0 1.438677 -0.004140 -0.306864 10 1 0 1.798773 -0.014340 -1.320667 11 6 0 1.073749 1.207870 0.245464 12 6 0 1.068139 -1.206392 0.263519 13 1 0 0.905945 1.280986 1.302475 14 1 0 1.361120 2.125734 -0.233014 15 1 0 0.888589 -1.260754 1.319918 16 1 0 1.356858 -2.133620 -0.195550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5650081 3.6640186 2.3316277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7577072362 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) = -231.615157450 A.U. after 11 cycles Convg = 0.1219D-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 0.000150643 0.000090604 0.000222209 2 1 -0.000015166 0.000020241 -0.000081346 3 6 -0.008953334 0.001011046 -0.006498410 4 6 -0.008921784 0.000593869 -0.006450701 5 1 0.000040517 0.000026000 0.000180582 6 1 -0.000141072 -0.000068874 -0.000151813 7 1 0.000010662 -0.000049269 0.000088439 8 1 -0.000313343 -0.000194487 -0.000455382 9 6 -0.000476809 -0.000304058 -0.000130160 10 1 0.000043328 0.000110804 -0.000168417 11 6 0.009135679 -0.000795576 0.006310967 12 6 0.009256592 -0.000586126 0.007006858 13 1 0.000081554 -0.000086368 -0.000087186 14 1 0.000093642 0.000026080 0.000094173 15 1 -0.000046289 -0.000020210 0.000024560 16 1 0.000055179 0.000226324 0.000095625 ------------------------------------------------------------------- Cartesian Forces: Max 0.009256592 RMS 0.003243686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002290466 RMS 0.000472656 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.48D-05 DEPred=-1.31D-05 R= 1.89D+00 SS= 1.41D+00 RLast= 6.80D-02 DXNew= 2.4000D+00 2.0389D-01 Trust test= 1.89D+00 RLast= 6.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00387 0.01284 0.01862 0.02014 0.02605 Eigenvalues --- 0.02885 0.02964 0.03618 0.04005 0.04038 Eigenvalues --- 0.04348 0.04429 0.04719 0.05206 0.05355 Eigenvalues --- 0.05642 0.05936 0.06182 0.06364 0.06692 Eigenvalues --- 0.07382 0.07627 0.09366 0.09616 0.09813 Eigenvalues --- 0.10566 0.24610 0.25611 0.26071 0.26281 Eigenvalues --- 0.26749 0.27678 0.28510 0.29199 0.30126 Eigenvalues --- 0.32139 0.32239 0.33446 0.36445 0.37019 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.39561046D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26745 -1.71672 0.60915 -0.16159 0.00171 Iteration 1 RMS(Cart)= 0.00231633 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03320 0.00000 0.00003 -0.00001 0.00002 2.03322 R2 2.61007 0.00078 0.00029 -0.00014 0.00016 2.61022 R3 2.61048 0.00065 0.00092 -0.00063 0.00031 2.61079 R4 5.56281 -0.00049 0.00275 0.00033 0.00310 5.56591 R5 5.27459 -0.00112 -0.00036 -0.00051 -0.00087 5.27372 R6 5.25923 -0.00119 0.00318 0.00050 0.00369 5.26292 R7 5.39422 -0.00050 -0.00771 -0.00031 -0.00801 5.38621 R8 5.35774 -0.00058 0.00109 0.00278 0.00386 5.36160 R9 2.02722 0.00039 -0.00035 0.00019 -0.00018 2.02704 R10 2.03010 0.00061 -0.00027 0.00029 0.00002 2.03012 R11 5.26920 -0.00106 0.00129 -0.00034 0.00094 5.27013 R12 4.15739 -0.00229 0.00001 0.00000 0.00001 4.15740 R13 4.74576 -0.00118 -0.00609 0.00086 -0.00523 4.74054 R14 4.91140 -0.00138 -0.00127 -0.00006 -0.00133 4.91008 R15 2.02757 0.00045 -0.00035 0.00009 -0.00026 2.02732 R16 2.03009 0.00060 -0.00050 0.00045 -0.00005 2.03004 R17 5.25367 -0.00100 0.00399 0.00129 0.00528 5.25895 R18 6.19817 -0.00047 0.00885 0.00342 0.01226 6.21042 R19 4.15735 -0.00227 0.00004 0.00000 0.00004 4.15739 R20 4.75629 -0.00120 -0.00564 -0.00005 -0.00568 4.75061 R21 4.90828 -0.00134 0.00178 0.00047 0.00225 4.91053 R22 5.38014 -0.00037 -0.00355 0.00089 -0.00266 5.37748 R23 4.73648 -0.00113 -0.00249 0.00181 -0.00068 4.73580 R24 4.91683 -0.00142 -0.00171 -0.00080 -0.00252 4.91432 R25 5.34245 -0.00036 0.00428 0.00354 0.00781 5.35026 R26 4.74826 -0.00122 -0.00420 0.00018 -0.00402 4.74424 R27 4.92199 -0.00151 -0.00362 -0.00104 -0.00465 4.91734 R28 2.03316 0.00018 -0.00047 0.00066 0.00021 2.03337 R29 2.60974 0.00075 0.00068 -0.00039 0.00029 2.61003 R30 2.61032 0.00061 0.00031 -0.00005 0.00027 2.61059 R31 2.02719 0.00046 -0.00028 0.00018 -0.00014 2.02705 R32 2.03003 0.00057 -0.00027 0.00031 0.00004 2.03006 R33 2.02754 0.00043 -0.00034 0.00007 -0.00029 2.02725 R34 2.02990 0.00054 -0.00026 0.00030 0.00005 2.02995 A1 2.06312 0.00006 -0.00022 -0.00013 -0.00036 2.06276 A2 2.06181 0.00004 -0.00010 -0.00014 -0.00024 2.06157 A3 2.12993 0.00013 0.00027 -0.00018 0.00010 2.13003 A4 1.90940 0.00005 -0.00052 -0.00056 -0.00108 1.90831 A5 1.89602 0.00009 0.00203 0.00051 0.00255 1.89857 A6 1.52777 -0.00009 -0.00082 -0.00062 -0.00145 1.52632 A7 1.51252 -0.00005 0.00220 0.00062 0.00281 1.51533 A8 2.12742 -0.00021 0.00039 0.00024 0.00060 2.12802 A9 1.70346 -0.00010 -0.00064 -0.00027 -0.00092 1.70254 A10 1.88807 -0.00009 0.00045 0.00022 0.00068 1.88875 A11 1.69698 -0.00005 0.00052 0.00034 0.00085 1.69783 A12 1.88952 -0.00002 0.00070 0.00010 0.00080 1.89032 A13 0.75072 0.00026 0.00064 0.00003 0.00068 0.75140 A14 0.75331 0.00022 -0.00038 -0.00009 -0.00047 0.75284 A15 0.89590 0.00041 0.00021 -0.00002 0.00019 0.89610 A16 1.00039 0.00038 0.00048 0.00013 0.00061 1.00100 A17 0.99879 0.00042 0.00147 0.00019 0.00166 1.00045 A18 0.92623 0.00031 0.00185 0.00040 0.00224 0.92847 A19 2.09039 -0.00006 -0.00013 0.00028 0.00015 2.09054 A20 2.09499 -0.00024 -0.00036 -0.00017 -0.00052 2.09447 A21 2.16283 0.00043 -0.00014 -0.00011 -0.00024 2.16259 A22 2.00577 -0.00006 0.00164 -0.00018 0.00145 2.00722 A23 2.06823 0.00063 -0.00055 0.00092 0.00038 2.06861 A24 1.39843 0.00025 -0.00050 0.00091 0.00040 1.39883 A25 2.24481 0.00045 -0.00093 -0.00059 -0.00150 2.24331 A26 1.48450 0.00003 -0.00096 -0.00041 -0.00138 1.48312 A27 1.51957 0.00010 -0.00126 -0.00064 -0.00191 1.51766 A28 0.81982 0.00041 0.00066 0.00002 0.00068 0.82050 A29 0.81111 0.00039 -0.00004 -0.00009 -0.00013 0.81098 A30 0.72358 0.00037 0.00055 0.00004 0.00059 0.72417 A31 2.08820 -0.00006 0.00044 0.00030 0.00075 2.08895 A32 2.09675 -0.00017 -0.00095 -0.00015 -0.00110 2.09565 A33 1.62288 0.00010 -0.00167 -0.00061 -0.00229 1.62059 A34 2.15612 0.00041 0.00092 0.00044 0.00134 2.15746 A35 2.00549 -0.00007 0.00187 -0.00005 0.00181 2.00730 A36 1.10488 0.00021 0.00118 0.00135 0.00254 1.10741 A37 2.07578 0.00055 -0.00193 -0.00004 -0.00198 2.07380 A38 1.41699 0.00017 -0.00383 -0.00079 -0.00461 1.41237 A39 2.25112 0.00035 -0.00259 -0.00099 -0.00359 2.24754 A40 2.33503 0.00032 -0.00077 -0.00036 -0.00117 2.33386 A41 1.50046 0.00000 -0.00402 -0.00170 -0.00572 1.49474 A42 1.51023 0.00006 0.00044 0.00007 0.00053 1.51076 A43 0.82113 0.00035 -0.00018 -0.00001 -0.00018 0.82095 A44 0.81345 0.00035 -0.00080 -0.00021 -0.00102 0.81243 A45 0.68966 0.00019 -0.00153 -0.00051 -0.00204 0.68762 A46 1.08300 0.00036 -0.00109 -0.00034 -0.00142 1.08159 A47 0.82578 0.00025 -0.00155 -0.00054 -0.00209 0.82369 A48 0.72305 0.00038 0.00051 -0.00008 0.00043 0.72348 A49 0.75203 0.00025 -0.00004 -0.00002 -0.00004 0.75198 A50 0.75407 0.00024 -0.00029 -0.00028 -0.00057 0.75350 A51 2.12155 0.00030 0.00162 0.00046 0.00207 2.12363 A52 0.89715 0.00040 -0.00016 -0.00017 -0.00032 0.89683 A53 1.00261 0.00038 -0.00001 -0.00017 -0.00018 1.00243 A54 1.90328 0.00017 -0.00008 -0.00011 -0.00020 1.90308 A55 1.69930 -0.00011 0.00014 0.00005 0.00019 1.69949 A56 1.00188 0.00038 0.00006 -0.00006 0.00001 1.00189 A57 1.70576 -0.00012 -0.00121 -0.00046 -0.00168 1.70409 A58 0.92991 0.00030 0.00037 0.00001 0.00038 0.93029 A59 1.52080 0.00005 -0.00013 -0.00011 -0.00024 1.52055 A60 1.89433 -0.00012 -0.00093 -0.00036 -0.00130 1.89304 A61 1.50452 0.00010 0.00357 0.00126 0.00484 1.50936 A62 1.89203 -0.00010 -0.00053 -0.00014 -0.00068 1.89136 A63 2.06419 0.00003 -0.00151 -0.00022 -0.00175 2.06245 A64 2.06079 0.00006 0.00040 -0.00002 0.00035 2.06114 A65 2.12683 -0.00020 0.00107 0.00024 0.00130 2.12813 A66 0.82024 0.00041 0.00015 0.00002 0.00018 0.82042 A67 0.81012 0.00041 0.00008 0.00009 0.00016 0.81029 A68 2.24085 0.00050 -0.00050 -0.00008 -0.00055 2.24029 A69 0.72347 0.00038 0.00060 -0.00001 0.00059 0.72406 A70 2.07453 0.00057 -0.00301 0.00029 -0.00273 2.07181 A71 1.48024 0.00009 0.00006 0.00001 0.00007 1.48031 A72 2.15959 0.00048 0.00061 0.00015 0.00077 2.16035 A73 1.40439 0.00019 -0.00297 0.00040 -0.00258 1.40181 A74 1.51696 0.00013 -0.00105 -0.00029 -0.00134 1.51562 A75 2.08890 -0.00006 0.00135 0.00034 0.00171 2.09060 A76 2.09559 -0.00023 -0.00034 -0.00044 -0.00076 2.09483 A77 2.00698 -0.00008 0.00056 0.00000 0.00055 2.00753 A78 0.82080 0.00040 0.00014 -0.00010 0.00005 0.82085 A79 0.81181 0.00041 -0.00020 -0.00006 -0.00026 0.81155 A80 2.24226 0.00051 0.00079 -0.00007 0.00071 2.24297 A81 0.72220 0.00039 0.00089 0.00017 0.00107 0.72327 A82 2.08127 0.00058 -0.00290 -0.00019 -0.00309 2.07817 A83 1.49220 0.00008 -0.00106 -0.00071 -0.00177 1.49043 A84 2.15167 0.00055 0.00217 0.00088 0.00303 2.15470 A85 1.42242 0.00020 -0.00489 -0.00113 -0.00603 1.41640 A86 1.50367 0.00015 0.00299 0.00082 0.00383 1.50751 A87 2.08927 -0.00014 -0.00037 0.00050 0.00014 2.08940 A88 2.09755 -0.00025 -0.00122 -0.00039 -0.00160 2.09594 A89 2.00648 -0.00002 0.00163 -0.00046 0.00115 2.00763 D1 -2.91869 0.00039 -0.00222 0.00051 -0.00171 -2.92040 D2 -0.24733 -0.00048 0.00096 0.00030 0.00126 -0.24607 D3 1.64659 -0.00020 -0.00134 -0.00089 -0.00221 1.64438 D4 0.49220 0.00087 -0.00231 0.00067 -0.00165 0.49055 D5 -3.11962 -0.00001 0.00087 0.00045 0.00132 -3.11830 D6 -1.22570 0.00028 -0.00143 -0.00073 -0.00215 -1.22785 D7 1.34101 0.00033 -0.00415 0.00012 -0.00402 1.33699 D8 -2.27081 -0.00055 -0.00096 -0.00009 -0.00106 -2.27186 D9 -0.37688 -0.00026 -0.00326 -0.00127 -0.00453 -0.38141 D10 1.68693 0.00048 -0.00502 -0.00030 -0.00532 1.68160 D11 -1.92489 -0.00040 -0.00184 -0.00052 -0.00236 -1.92725 D12 -0.03097 -0.00011 -0.00414 -0.00170 -0.00583 -0.03680 D13 2.93100 -0.00038 -0.00056 -0.00115 -0.00170 2.92929 D14 0.26142 0.00037 -0.00430 -0.00139 -0.00569 0.25574 D15 -2.29112 -0.00005 -0.00032 -0.00001 -0.00033 -2.29145 D16 -1.61489 0.00009 -0.00487 -0.00171 -0.00659 -1.62148 D17 -0.47970 -0.00085 -0.00048 -0.00130 -0.00178 -0.48148 D18 3.13391 -0.00011 -0.00423 -0.00154 -0.00577 3.12815 D19 0.58137 -0.00053 -0.00025 -0.00017 -0.00041 0.58095 D20 1.25760 -0.00038 -0.00480 -0.00187 -0.00667 1.25093 D21 -1.31741 -0.00033 -0.00089 -0.00166 -0.00255 -1.31996 D22 2.29620 0.00042 -0.00463 -0.00190 -0.00653 2.28967 D23 -0.25634 -0.00001 -0.00066 -0.00052 -0.00118 -0.25752 D24 0.41989 0.00014 -0.00520 -0.00222 -0.00743 0.41246 D25 -1.65599 -0.00048 -0.00118 -0.00189 -0.00308 -1.65908 D26 1.95762 0.00027 -0.00493 -0.00213 -0.00707 1.95055 D27 -0.59493 -0.00016 -0.00095 -0.00075 -0.00171 -0.59664 D28 0.08130 -0.00001 -0.00550 -0.00245 -0.00797 0.07334 D29 -2.42791 0.00004 0.00057 0.00027 0.00083 -2.42708 D30 2.42517 -0.00002 -0.00037 -0.00002 -0.00039 2.42478 D31 3.12117 0.00005 0.00465 0.00163 0.00628 3.12745 D32 -1.69781 0.00007 -0.00083 -0.00086 -0.00171 -1.69952 D33 -3.12792 0.00001 -0.00177 -0.00115 -0.00293 -3.13085 D34 -2.43192 0.00008 0.00325 0.00050 0.00375 -2.42817 D35 -3.12347 -0.00001 -0.00379 -0.00161 -0.00540 -3.12886 D36 1.72961 -0.00007 -0.00473 -0.00190 -0.00662 1.72300 D37 2.42561 0.00000 0.00029 -0.00025 0.00006 2.42567 D38 -2.46276 0.00000 -0.00043 0.00013 -0.00030 -2.46305 D39 -1.44732 0.00013 0.00033 0.00006 0.00039 -1.44693 D40 -2.00429 0.00000 0.00214 0.00052 0.00266 -2.00163 D41 1.66897 -0.00004 -0.00036 0.00033 -0.00004 1.66893 D42 2.68440 0.00009 0.00039 0.00026 0.00065 2.68505 D43 2.12743 -0.00005 0.00220 0.00072 0.00291 2.13035 D44 2.09699 -0.00017 -0.00352 -0.00096 -0.00448 2.09251 D45 3.11242 -0.00005 -0.00277 -0.00103 -0.00379 3.10863 D46 2.55546 -0.00018 -0.00096 -0.00057 -0.00152 2.55393 D47 2.55358 -0.00011 -0.00400 -0.00119 -0.00518 2.54840 D48 -2.71417 0.00002 -0.00325 -0.00126 -0.00449 -2.71866 D49 3.01205 -0.00012 -0.00143 -0.00080 -0.00223 3.00982 D50 2.46997 0.00000 -0.00130 -0.00064 -0.00195 2.46802 D51 1.45755 -0.00015 -0.00264 -0.00097 -0.00362 1.45394 D52 1.96947 0.00007 0.00477 0.00202 0.00678 1.97625 D53 -1.66215 0.00004 -0.00112 -0.00073 -0.00184 -1.66399 D54 -2.67457 -0.00011 -0.00246 -0.00106 -0.00351 -2.67807 D55 -2.16265 0.00011 0.00495 0.00193 0.00689 -2.15576 D56 -2.06232 0.00007 -0.00348 -0.00176 -0.00523 -2.06755 D57 -3.07473 -0.00008 -0.00481 -0.00209 -0.00690 -3.08163 D58 -2.56282 0.00014 0.00259 0.00090 0.00350 -2.55932 D59 -2.51693 0.00003 -0.00315 -0.00174 -0.00490 -2.52183 D60 2.75384 -0.00012 -0.00449 -0.00207 -0.00657 2.74727 D61 -3.01743 0.00010 0.00292 0.00092 0.00383 -3.01360 D62 2.55505 -0.00018 -0.00050 -0.00036 -0.00086 2.55419 D63 3.01183 -0.00014 -0.00100 -0.00054 -0.00154 3.01029 D64 -2.00899 0.00007 0.00375 0.00112 0.00487 -2.00412 D65 2.12505 -0.00001 0.00331 0.00115 0.00446 2.12951 D66 2.09616 -0.00016 -0.00252 -0.00104 -0.00356 2.09260 D67 2.55294 -0.00011 -0.00302 -0.00121 -0.00424 2.54870 D68 -2.46788 0.00009 0.00173 0.00044 0.00217 -2.46571 D69 1.66616 0.00001 0.00129 0.00048 0.00177 1.66792 D70 3.11149 -0.00003 -0.00205 -0.00095 -0.00300 3.10849 D71 -2.71491 0.00002 -0.00255 -0.00112 -0.00367 -2.71859 D72 -1.45255 0.00022 0.00221 0.00053 0.00274 -1.44981 D73 2.68149 0.00014 0.00177 0.00057 0.00233 2.68382 D74 -2.00761 -0.00012 -0.00124 -0.00054 -0.00178 -2.00939 D75 -2.56417 0.00010 0.00294 0.00084 0.00377 -2.56040 D76 -3.01847 0.00007 0.00293 0.00083 0.00374 -3.01472 D77 -2.16201 0.00003 0.00446 0.00179 0.00624 -2.15577 D78 -2.06266 0.00010 -0.00349 -0.00203 -0.00551 -2.06818 D79 -2.51696 0.00007 -0.00350 -0.00204 -0.00554 -2.52250 D80 -1.66050 0.00003 -0.00197 -0.00108 -0.00304 -1.66354 D81 -3.07531 -0.00010 -0.00474 -0.00203 -0.00676 -3.08207 D82 2.75358 -0.00013 -0.00474 -0.00204 -0.00678 2.74679 D83 -2.67315 -0.00016 -0.00321 -0.00108 -0.00429 -2.67744 D84 2.03625 0.00010 -0.00309 -0.00211 -0.00521 2.03104 D85 -0.95946 0.00043 0.00168 0.00079 0.00246 -0.95700 D86 0.93150 -0.00036 0.00392 0.00150 0.00542 0.93692 D87 -0.37935 -0.00020 -0.00229 -0.00120 -0.00349 -0.38284 D88 1.34344 0.00034 -0.00494 -0.00028 -0.00523 1.33821 D89 -2.26730 -0.00059 -0.00097 -0.00052 -0.00149 -2.26878 D90 -0.03311 -0.00007 -0.00319 -0.00161 -0.00480 -0.03791 D91 1.68968 0.00047 -0.00584 -0.00070 -0.00654 1.68314 D92 -1.92106 -0.00045 -0.00187 -0.00093 -0.00280 -1.92386 D93 1.63755 0.00000 0.00020 -0.00026 -0.00006 1.63749 D94 -2.92285 0.00054 -0.00245 0.00065 -0.00180 -2.92465 D95 -0.25040 -0.00038 0.00152 0.00042 0.00194 -0.24846 D96 -1.23232 0.00043 0.00057 -0.00024 0.00033 -1.23199 D97 0.49047 0.00098 -0.00208 0.00067 -0.00141 0.48906 D98 -3.12027 0.00005 0.00189 0.00044 0.00234 -3.11793 D99 0.42287 0.00013 -0.00630 -0.00246 -0.00878 0.41410 D100 -1.31969 -0.00042 -0.00075 -0.00189 -0.00264 -1.32233 D101 2.28678 0.00058 -0.00127 -0.00091 -0.00218 2.28460 D102 0.08454 -0.00001 -0.00698 -0.00271 -0.00970 0.07484 D103 -1.65803 -0.00056 -0.00143 -0.00213 -0.00356 -1.66159 D104 1.94844 0.00044 -0.00194 -0.00115 -0.00310 1.94534 D105 -1.60565 -0.00003 -0.00643 -0.00236 -0.00880 -1.61445 D106 2.93497 -0.00058 -0.00088 -0.00178 -0.00267 2.93231 D107 0.25826 0.00042 -0.00140 -0.00080 -0.00220 0.25605 D108 1.26473 -0.00047 -0.00708 -0.00241 -0.00951 1.25522 D109 -0.47784 -0.00102 -0.00154 -0.00183 -0.00337 -0.48121 D110 3.12863 -0.00002 -0.00205 -0.00085 -0.00291 3.12572 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013645 0.001800 NO RMS Displacement 0.002316 0.001200 NO Predicted change in Energy=-4.632492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281150 0.158564 0.175579 2 1 0 -1.930087 -0.791565 -0.187252 3 6 0 -1.965186 1.291016 -0.549425 4 6 0 -3.267236 0.162048 1.143236 5 1 0 -2.119444 2.260559 -0.117221 6 1 0 -1.207402 1.248096 -1.309706 7 1 0 -3.498513 1.071654 1.662898 8 1 0 -3.497051 -0.739170 1.680832 9 6 0 -4.733649 1.417799 -0.861092 10 1 0 -5.086330 2.362196 -0.484882 11 6 0 -3.749053 1.428432 -1.829638 12 6 0 -5.044803 0.276279 -0.147958 13 1 0 -3.518788 0.528027 -2.365235 14 1 0 -3.517277 2.338903 -2.350566 15 1 0 -4.879180 -0.687679 -0.588632 16 1 0 -5.806275 0.305094 0.609168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.381271 2.114130 0.000000 4 C 1.381571 2.113657 2.415576 0.000000 5 H 2.128441 3.058794 1.072665 2.703688 0.000000 6 H 2.132155 2.437703 1.074292 3.382209 1.810779 7 H 2.127869 3.058529 2.700664 1.072809 2.546400 8 H 2.133103 2.438823 3.382649 1.074252 3.758879 9 C 2.945354 3.632535 2.788835 2.782914 2.845639 10 H 3.627841 4.471763 3.300475 3.286414 2.991307 11 C 2.790734 3.306729 2.200002 3.267087 2.506079 12 C 2.785015 3.292915 3.267247 2.199994 3.534973 13 H 2.850261 3.001484 2.508585 3.536466 3.164396 14 H 3.558552 4.122976 2.598300 4.124060 2.635888 15 H 2.837236 2.978095 3.522518 2.513915 4.065770 16 H 3.554712 4.106310 4.131385 2.598540 4.236060 6 7 8 9 10 6 H 0.000000 7 H 3.757219 0.000000 8 H 4.258525 1.810913 0.000000 9 C 3.558717 2.831238 3.555710 0.000000 10 H 4.119178 2.966415 4.102998 1.076013 0.000000 11 C 2.600545 3.519640 4.133449 1.381167 2.113905 12 C 4.125497 2.510544 2.602142 1.381465 2.113360 13 H 2.641050 4.064702 4.239920 2.128386 3.058936 14 H 2.758400 4.208820 5.072190 2.132258 2.437877 15 H 4.212971 3.173466 2.657706 2.128016 3.058661 16 H 5.071583 2.650231 2.751630 2.133144 2.438633 11 12 13 14 15 11 C 0.000000 12 C 2.415465 0.000000 13 H 1.072667 2.703408 0.000000 14 H 1.074264 3.382193 1.810936 0.000000 15 H 2.700964 1.072772 2.546552 3.757577 0.000000 16 H 3.382576 1.074202 3.758905 4.258628 1.811029 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 -1.441491 -0.002517 0.304227 2 1 0 -1.811336 -0.008974 1.314579 3 6 0 -1.071467 1.208561 -0.247389 4 6 0 -1.068042 -1.206978 -0.260174 5 1 0 -0.895155 1.281528 -1.302946 6 1 0 -1.360986 2.126795 0.229191 7 1 0 -0.883763 -1.264816 -1.315454 8 1 0 -1.362101 -2.131635 0.200865 9 6 0 1.440171 -0.002207 -0.304980 10 1 0 1.803563 -0.008674 -1.317752 11 6 0 1.072049 1.208739 0.247939 12 6 0 1.069364 -1.206690 0.260855 13 1 0 0.898544 1.281509 1.303976 14 1 0 1.358965 2.127176 -0.229760 15 1 0 0.888935 -1.264993 1.316736 16 1 0 1.359832 -2.131364 -0.202305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638310 3.6627653 2.3300549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7278572005 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) = -231.615170414 A.U. after 10 cycles Convg = 0.7749D-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 -0.000011273 0.000192825 0.000230701 2 1 -0.000059240 0.000016216 -0.000114047 3 6 -0.009078009 0.000773393 -0.006426451 4 6 -0.009006579 0.000631467 -0.006773072 5 1 0.000156374 0.000086590 0.000186191 6 1 -0.000085434 0.000057411 -0.000063545 7 1 0.000081835 -0.000045704 0.000221982 8 1 -0.000216411 -0.000057403 -0.000196899 9 6 -0.000139192 -0.000201590 -0.000123423 10 1 0.000014664 -0.000000908 -0.000082695 11 6 0.009169072 -0.000798181 0.006519786 12 6 0.009328508 -0.000454728 0.006731335 13 1 -0.000133835 -0.000102872 -0.000171151 14 1 0.000048662 -0.000036869 -0.000008588 15 1 -0.000142722 -0.000108886 -0.000024945 16 1 0.000073580 0.000049240 0.000094821 ------------------------------------------------------------------- Cartesian Forces: Max 0.009328508 RMS 0.003265935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002284916 RMS 0.000470507 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.30D-05 DEPred=-4.63D-06 R= 2.80D+00 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 2.4000D+00 1.5778D-01 Trust test= 2.80D+00 RLast= 5.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00290 0.01126 0.01329 0.01900 0.02618 Eigenvalues --- 0.02697 0.03240 0.03620 0.04015 0.04058 Eigenvalues --- 0.04243 0.04530 0.04712 0.05122 0.05208 Eigenvalues --- 0.05599 0.05931 0.06180 0.06319 0.06687 Eigenvalues --- 0.07496 0.07688 0.09452 0.09601 0.09795 Eigenvalues --- 0.10549 0.24596 0.25601 0.26071 0.26266 Eigenvalues --- 0.26764 0.27628 0.28494 0.29180 0.30123 Eigenvalues --- 0.32073 0.32216 0.33425 0.36227 0.36655 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.60893013D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60506 -2.67190 1.27641 -0.23703 0.02747 Iteration 1 RMS(Cart)= 0.00223275 RMS(Int)= 0.00000882 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03322 0.00000 -0.00001 0.00006 0.00005 2.03327 R2 2.61022 0.00070 0.00009 -0.00002 0.00007 2.61030 R3 2.61079 0.00057 -0.00045 0.00021 -0.00023 2.61056 R4 5.56591 -0.00057 0.00060 -0.00030 0.00030 5.56621 R5 5.27372 -0.00117 -0.00197 -0.00054 -0.00251 5.27121 R6 5.26292 -0.00126 0.00240 0.00011 0.00249 5.26541 R7 5.38621 -0.00049 -0.00275 -0.00071 -0.00346 5.38275 R8 5.36160 -0.00057 0.00633 0.00134 0.00766 5.36926 R9 2.02704 0.00041 0.00013 0.00006 0.00020 2.02724 R10 2.03012 0.00058 0.00016 -0.00018 -0.00002 2.03010 R11 5.27013 -0.00114 0.00018 -0.00038 -0.00021 5.26993 R12 4.15740 -0.00228 0.00001 0.00000 0.00000 4.15741 R13 4.74054 -0.00111 0.00048 0.00072 0.00120 4.74174 R14 4.91008 -0.00135 -0.00188 -0.00020 -0.00209 4.90799 R15 2.02732 0.00046 -0.00007 0.00005 -0.00001 2.02730 R16 2.03004 0.00058 0.00020 -0.00029 -0.00009 2.02996 R17 5.25895 -0.00104 0.00279 0.00069 0.00347 5.26242 R18 6.21042 -0.00054 0.00841 0.00035 0.00874 6.21917 R19 4.15739 -0.00227 0.00005 0.00000 0.00004 4.15742 R20 4.75061 -0.00115 -0.00106 -0.00021 -0.00126 4.74935 R21 4.91053 -0.00135 0.00082 -0.00055 0.00027 4.91080 R22 5.37748 -0.00038 0.00132 0.00019 0.00151 5.37899 R23 4.73580 -0.00110 0.00333 0.00099 0.00432 4.74012 R24 4.91432 -0.00140 -0.00293 -0.00071 -0.00365 4.91067 R25 5.35026 -0.00034 0.00769 0.00235 0.01003 5.36030 R26 4.74424 -0.00117 -0.00082 0.00032 -0.00050 4.74374 R27 4.91734 -0.00144 -0.00516 -0.00097 -0.00613 4.91121 R28 2.03337 0.00016 0.00053 -0.00050 0.00004 2.03341 R29 2.61003 0.00065 0.00006 0.00012 0.00019 2.61022 R30 2.61059 0.00058 -0.00014 -0.00002 -0.00016 2.61043 R31 2.02705 0.00042 0.00012 0.00006 0.00018 2.02723 R32 2.03006 0.00055 0.00018 -0.00017 0.00001 2.03008 R33 2.02725 0.00045 -0.00009 0.00020 0.00012 2.02737 R34 2.02995 0.00055 0.00019 -0.00011 0.00009 2.03004 A1 2.06276 0.00005 -0.00033 -0.00035 -0.00068 2.06208 A2 2.06157 0.00004 -0.00039 0.00007 -0.00032 2.06124 A3 2.13003 0.00012 -0.00048 -0.00053 -0.00101 2.12902 A4 1.90831 0.00004 -0.00145 -0.00090 -0.00236 1.90596 A5 1.89857 0.00007 0.00140 0.00001 0.00141 1.89997 A6 1.52632 -0.00009 -0.00165 -0.00096 -0.00261 1.52371 A7 1.51533 -0.00007 0.00172 0.00001 0.00173 1.51706 A8 2.12802 -0.00020 0.00072 0.00022 0.00093 2.12895 A9 1.70254 -0.00010 -0.00024 -0.00002 -0.00028 1.70227 A10 1.88875 -0.00007 0.00081 0.00040 0.00120 1.88995 A11 1.69783 -0.00004 0.00092 0.00042 0.00134 1.69917 A12 1.89032 -0.00004 0.00063 0.00013 0.00075 1.89107 A13 0.75140 0.00024 0.00047 0.00005 0.00052 0.75192 A14 0.75284 0.00024 -0.00049 0.00009 -0.00040 0.75244 A15 0.89610 0.00039 0.00027 0.00011 0.00038 0.89648 A16 1.00100 0.00038 0.00033 0.00027 0.00061 1.00160 A17 1.00045 0.00038 0.00117 0.00008 0.00126 1.00170 A18 0.92847 0.00028 0.00142 0.00026 0.00169 0.93017 A19 2.09054 -0.00002 0.00011 0.00028 0.00039 2.09093 A20 2.09447 -0.00023 -0.00073 0.00031 -0.00043 2.09403 A21 2.16259 0.00042 -0.00067 -0.00024 -0.00093 2.16166 A22 2.00722 -0.00012 0.00112 -0.00056 0.00057 2.00779 A23 2.06861 0.00062 0.00186 0.00051 0.00237 2.07098 A24 1.39883 0.00026 0.00175 0.00079 0.00255 1.40138 A25 2.24331 0.00045 -0.00175 -0.00025 -0.00201 2.24130 A26 1.48312 0.00008 -0.00180 0.00009 -0.00170 1.48142 A27 1.51766 0.00011 -0.00158 -0.00079 -0.00236 1.51530 A28 0.82050 0.00038 0.00033 -0.00003 0.00030 0.82080 A29 0.81098 0.00038 -0.00018 0.00016 -0.00002 0.81096 A30 0.72417 0.00036 0.00030 -0.00012 0.00018 0.72435 A31 2.08895 -0.00005 0.00083 0.00029 0.00112 2.09008 A32 2.09565 -0.00015 -0.00116 0.00045 -0.00072 2.09493 A33 1.62059 0.00010 -0.00205 -0.00053 -0.00258 1.61801 A34 2.15746 0.00040 0.00117 0.00002 0.00117 2.15863 A35 2.00730 -0.00013 0.00137 -0.00062 0.00076 2.00806 A36 1.10741 0.00023 0.00326 0.00095 0.00422 1.11163 A37 2.07380 0.00057 -0.00069 0.00013 -0.00058 2.07322 A38 1.41237 0.00019 -0.00288 -0.00033 -0.00320 1.40917 A39 2.24754 0.00039 -0.00370 -0.00060 -0.00431 2.24322 A40 2.33386 0.00033 -0.00126 -0.00048 -0.00175 2.33211 A41 1.49474 0.00004 -0.00557 -0.00098 -0.00654 1.48821 A42 1.51076 0.00008 -0.00019 -0.00025 -0.00042 1.51035 A43 0.82095 0.00036 -0.00028 0.00010 -0.00018 0.82077 A44 0.81243 0.00035 -0.00064 -0.00002 -0.00066 0.81178 A45 0.68762 0.00018 -0.00127 -0.00033 -0.00160 0.68603 A46 1.08159 0.00037 -0.00111 -0.00013 -0.00124 1.08035 A47 0.82369 0.00026 -0.00137 -0.00027 -0.00163 0.82206 A48 0.72348 0.00036 0.00020 -0.00007 0.00013 0.72360 A49 0.75198 0.00026 -0.00007 0.00008 0.00001 0.75199 A50 0.75350 0.00023 -0.00044 -0.00001 -0.00045 0.75305 A51 2.12363 0.00030 0.00125 -0.00012 0.00112 2.12475 A52 0.89683 0.00038 -0.00014 0.00006 -0.00008 0.89675 A53 1.00243 0.00037 -0.00012 0.00008 -0.00004 1.00240 A54 1.90308 0.00019 -0.00088 -0.00025 -0.00113 1.90194 A55 1.69949 -0.00012 0.00072 0.00018 0.00089 1.70037 A56 1.00189 0.00038 -0.00008 0.00014 0.00006 1.00195 A57 1.70409 -0.00012 -0.00115 -0.00006 -0.00122 1.70287 A58 0.93029 0.00029 0.00016 0.00022 0.00039 0.93067 A59 1.52055 0.00006 -0.00082 -0.00026 -0.00108 1.51948 A60 1.89304 -0.00011 -0.00065 -0.00003 -0.00070 1.89234 A61 1.50936 0.00008 0.00371 0.00011 0.00382 1.51318 A62 1.89136 -0.00009 -0.00035 0.00017 -0.00018 1.89117 A63 2.06245 0.00006 -0.00189 0.00032 -0.00156 2.06088 A64 2.06114 0.00006 0.00066 -0.00056 0.00010 2.06124 A65 2.12813 -0.00022 0.00122 0.00018 0.00140 2.12953 A66 0.82042 0.00041 0.00008 0.00008 0.00016 0.82058 A67 0.81029 0.00040 0.00026 0.00014 0.00041 0.81069 A68 2.24029 0.00051 -0.00081 0.00005 -0.00077 2.23952 A69 0.72406 0.00036 0.00036 -0.00016 0.00020 0.72425 A70 2.07181 0.00061 -0.00005 0.00033 0.00027 2.07208 A71 1.48031 0.00010 -0.00070 0.00028 -0.00042 1.47989 A72 2.16035 0.00046 0.00053 -0.00015 0.00037 2.16072 A73 1.40181 0.00025 -0.00015 0.00072 0.00057 1.40237 A74 1.51562 0.00015 -0.00108 -0.00054 -0.00162 1.51401 A75 2.09060 -0.00009 0.00138 -0.00024 0.00114 2.09174 A76 2.09483 -0.00022 -0.00137 0.00046 -0.00092 2.09391 A77 2.00753 -0.00008 0.00042 -0.00028 0.00016 2.00769 A78 0.82085 0.00040 -0.00011 0.00009 -0.00001 0.82084 A79 0.81155 0.00040 -0.00022 0.00016 -0.00006 0.81149 A80 2.24297 0.00049 -0.00018 -0.00027 -0.00045 2.24252 A81 0.72327 0.00037 0.00087 -0.00013 0.00074 0.72401 A82 2.07817 0.00059 -0.00085 -0.00031 -0.00117 2.07700 A83 1.49043 0.00008 -0.00221 -0.00072 -0.00293 1.48750 A84 2.15470 0.00053 0.00206 0.00040 0.00244 2.15714 A85 1.41640 0.00022 -0.00347 -0.00067 -0.00414 1.41226 A86 1.50751 0.00013 0.00269 -0.00007 0.00263 1.51014 A87 2.08940 -0.00010 0.00000 0.00054 0.00054 2.08995 A88 2.09594 -0.00023 -0.00125 0.00013 -0.00113 2.09481 A89 2.00763 -0.00008 0.00072 -0.00063 0.00009 2.00772 D1 -2.92040 0.00042 0.00019 -0.00032 -0.00014 -2.92054 D2 -0.24607 -0.00051 0.00167 -0.00038 0.00129 -0.24479 D3 1.64438 -0.00020 -0.00186 -0.00146 -0.00333 1.64105 D4 0.49055 0.00088 0.00026 -0.00004 0.00022 0.49077 D5 -3.11830 -0.00004 0.00175 -0.00011 0.00165 -3.11666 D6 -1.22785 0.00027 -0.00179 -0.00118 -0.00297 -1.23082 D7 1.33699 0.00037 -0.00120 -0.00017 -0.00137 1.33562 D8 -2.27186 -0.00055 0.00028 -0.00023 0.00005 -2.27181 D9 -0.38141 -0.00025 -0.00326 -0.00131 -0.00456 -0.38597 D10 1.68160 0.00052 -0.00220 -0.00043 -0.00264 1.67897 D11 -1.92725 -0.00040 -0.00072 -0.00049 -0.00121 -1.92846 D12 -0.03680 -0.00010 -0.00425 -0.00157 -0.00583 -0.04262 D13 2.92929 -0.00039 -0.00229 -0.00022 -0.00250 2.92679 D14 0.25574 0.00042 -0.00517 -0.00037 -0.00554 0.25020 D15 -2.29145 -0.00005 0.00007 0.00050 0.00057 -2.29088 D16 -1.62148 0.00011 -0.00483 -0.00043 -0.00526 -1.62674 D17 -0.48148 -0.00086 -0.00235 -0.00056 -0.00292 -0.48440 D18 3.12815 -0.00004 -0.00524 -0.00071 -0.00595 3.12219 D19 0.58095 -0.00051 0.00000 0.00016 0.00016 0.58111 D20 1.25093 -0.00035 -0.00490 -0.00077 -0.00568 1.24525 D21 -1.31996 -0.00035 -0.00358 -0.00100 -0.00459 -1.32455 D22 2.28967 0.00046 -0.00647 -0.00115 -0.00762 2.28205 D23 -0.25752 -0.00001 -0.00123 -0.00029 -0.00152 -0.25903 D24 0.41246 0.00015 -0.00613 -0.00122 -0.00735 0.40511 D25 -1.65908 -0.00051 -0.00407 -0.00126 -0.00533 -1.66441 D26 1.95055 0.00031 -0.00695 -0.00141 -0.00837 1.94219 D27 -0.59664 -0.00016 -0.00171 -0.00055 -0.00226 -0.59890 D28 0.07334 0.00000 -0.00661 -0.00148 -0.00809 0.06525 D29 -2.42708 0.00005 0.00038 0.00046 0.00085 -2.42623 D30 2.42478 -0.00001 -0.00038 0.00015 -0.00023 2.42455 D31 3.12745 0.00003 0.00551 0.00069 0.00620 3.13366 D32 -1.69952 0.00004 -0.00178 -0.00070 -0.00247 -1.70199 D33 -3.13085 -0.00001 -0.00254 -0.00101 -0.00355 -3.13439 D34 -2.42817 0.00003 0.00336 -0.00047 0.00289 -2.42528 D35 -3.12886 -0.00001 -0.00426 -0.00103 -0.00529 -3.13415 D36 1.72300 -0.00006 -0.00502 -0.00135 -0.00637 1.71663 D37 2.42567 -0.00002 0.00087 -0.00080 0.00007 2.42574 D38 -2.46305 0.00001 -0.00008 0.00007 0.00000 -2.46306 D39 -1.44693 0.00012 0.00028 -0.00028 0.00000 -1.44694 D40 -2.00163 0.00001 0.00052 0.00126 0.00178 -1.99985 D41 1.66893 -0.00003 0.00045 0.00013 0.00059 1.66952 D42 2.68505 0.00007 0.00080 -0.00022 0.00059 2.68564 D43 2.13035 -0.00003 0.00105 0.00132 0.00238 2.13272 D44 2.09251 -0.00014 -0.00305 -0.00064 -0.00369 2.08882 D45 3.10863 -0.00004 -0.00270 -0.00099 -0.00369 3.10494 D46 2.55393 -0.00015 -0.00246 0.00054 -0.00191 2.55203 D47 2.54840 -0.00008 -0.00365 -0.00080 -0.00445 2.54395 D48 -2.71866 0.00003 -0.00329 -0.00115 -0.00445 -2.72311 D49 3.00982 -0.00008 -0.00305 0.00039 -0.00266 3.00716 D50 2.46802 0.00000 -0.00175 -0.00012 -0.00187 2.46616 D51 1.45394 -0.00013 -0.00319 0.00020 -0.00299 1.45094 D52 1.97625 0.00004 0.00616 0.00132 0.00747 1.98372 D53 -1.66399 0.00003 -0.00171 -0.00052 -0.00223 -1.66622 D54 -2.67807 -0.00009 -0.00316 -0.00020 -0.00336 -2.68143 D55 -2.15576 0.00007 0.00619 0.00092 0.00711 -2.14866 D56 -2.06755 0.00007 -0.00462 -0.00128 -0.00590 -2.07345 D57 -3.08163 -0.00005 -0.00607 -0.00096 -0.00703 -3.08866 D58 -2.55932 0.00011 0.00328 0.00016 0.00344 -2.55588 D59 -2.52183 0.00003 -0.00434 -0.00133 -0.00567 -2.52749 D60 2.74727 -0.00010 -0.00579 -0.00101 -0.00679 2.74048 D61 -3.01360 0.00006 0.00356 0.00011 0.00367 -3.00993 D62 2.55419 -0.00015 -0.00172 0.00035 -0.00137 2.55281 D63 3.01029 -0.00010 -0.00225 0.00016 -0.00209 3.00821 D64 -2.00412 0.00007 0.00323 0.00054 0.00378 -2.00034 D65 2.12951 0.00000 0.00247 0.00118 0.00366 2.13317 D66 2.09260 -0.00016 -0.00244 -0.00081 -0.00324 2.08935 D67 2.54870 -0.00011 -0.00297 -0.00099 -0.00395 2.54475 D68 -2.46571 0.00006 0.00251 -0.00061 0.00191 -2.46380 D69 1.66792 -0.00001 0.00175 0.00003 0.00179 1.66971 D70 3.10849 -0.00003 -0.00209 -0.00104 -0.00314 3.10536 D71 -2.71859 0.00002 -0.00262 -0.00122 -0.00385 -2.72243 D72 -1.44981 0.00019 0.00286 -0.00084 0.00202 -1.44780 D73 2.68382 0.00012 0.00210 -0.00020 0.00189 2.68571 D74 -2.00939 -0.00014 -0.00075 -0.00078 -0.00152 -2.01091 D75 -2.56040 0.00006 0.00365 -0.00003 0.00361 -2.55679 D76 -3.01472 0.00003 0.00368 0.00002 0.00369 -3.01104 D77 -2.15577 0.00000 0.00589 0.00061 0.00650 -2.14927 D78 -2.06818 0.00009 -0.00505 -0.00121 -0.00626 -2.07444 D79 -2.52250 0.00006 -0.00502 -0.00116 -0.00618 -2.52868 D80 -1.66354 0.00003 -0.00281 -0.00057 -0.00337 -1.66692 D81 -3.08207 -0.00007 -0.00583 -0.00105 -0.00688 -3.08895 D82 2.74679 -0.00011 -0.00579 -0.00101 -0.00680 2.74000 D83 -2.67744 -0.00013 -0.00358 -0.00041 -0.00399 -2.68142 D84 2.03104 0.00007 -0.00445 -0.00157 -0.00602 2.02502 D85 -0.95700 0.00040 0.00242 0.00043 0.00285 -0.95415 D86 0.93692 -0.00036 0.00451 0.00095 0.00546 0.94238 D87 -0.38284 -0.00021 -0.00274 -0.00106 -0.00380 -0.38664 D88 1.33821 0.00038 -0.00154 -0.00036 -0.00189 1.33631 D89 -2.26878 -0.00060 -0.00037 -0.00056 -0.00093 -2.26971 D90 -0.03791 -0.00008 -0.00377 -0.00133 -0.00510 -0.04301 D91 1.68314 0.00052 -0.00257 -0.00062 -0.00320 1.67994 D92 -1.92386 -0.00047 -0.00141 -0.00082 -0.00223 -1.92609 D93 1.63749 0.00000 -0.00027 -0.00098 -0.00124 1.63625 D94 -2.92465 0.00059 0.00093 -0.00027 0.00066 -2.92399 D95 -0.24846 -0.00040 0.00209 -0.00047 0.00163 -0.24683 D96 -1.23199 0.00040 -0.00030 -0.00066 -0.00096 -1.23294 D97 0.48906 0.00099 0.00089 0.00005 0.00095 0.49001 D98 -3.11793 0.00001 0.00206 -0.00015 0.00191 -3.11602 D99 0.41410 0.00015 -0.00743 -0.00113 -0.00858 0.40552 D100 -1.32233 -0.00044 -0.00406 -0.00089 -0.00495 -1.32728 D101 2.28460 0.00057 -0.00296 -0.00080 -0.00377 2.28083 D102 0.07484 0.00002 -0.00821 -0.00128 -0.00950 0.06534 D103 -1.66159 -0.00058 -0.00484 -0.00103 -0.00587 -1.66746 D104 1.94534 0.00043 -0.00374 -0.00095 -0.00469 1.94065 D105 -1.61445 -0.00001 -0.00712 -0.00072 -0.00784 -1.62229 D106 2.93231 -0.00060 -0.00374 -0.00047 -0.00421 2.92810 D107 0.25605 0.00040 -0.00265 -0.00039 -0.00303 0.25302 D108 1.25522 -0.00042 -0.00746 -0.00091 -0.00837 1.24685 D109 -0.48121 -0.00101 -0.00408 -0.00066 -0.00474 -0.48595 D110 3.12572 0.00000 -0.00299 -0.00058 -0.00357 3.12216 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012307 0.001800 NO RMS Displacement 0.002233 0.001200 NO Predicted change in Energy=-2.484739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280344 0.159935 0.175329 2 1 0 -1.928074 -0.789092 -0.189292 3 6 0 -1.965425 1.293633 -0.548251 4 6 0 -3.266397 0.159914 1.142849 5 1 0 -2.120569 2.262758 -0.115165 6 1 0 -1.208377 1.251647 -1.309303 7 1 0 -3.498290 1.066958 1.666683 8 1 0 -3.497869 -0.744333 1.674524 9 6 0 -4.733629 1.416940 -0.862634 10 1 0 -5.086253 2.362813 -0.490036 11 6 0 -3.748215 1.425938 -1.830505 12 6 0 -5.045591 0.278071 -0.145783 13 1 0 -3.516402 0.525058 -2.364826 14 1 0 -3.516372 2.336125 -2.351912 15 1 0 -4.883769 -0.687718 -0.584009 16 1 0 -5.805846 0.311607 0.612440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075962 0.000000 3 C 1.381309 2.113762 0.000000 4 C 1.381448 2.113368 2.416127 0.000000 5 H 2.128797 3.058812 1.072770 2.705083 0.000000 6 H 2.131919 2.436596 1.074283 3.382362 1.811189 7 H 2.128432 3.058618 2.703144 1.072802 2.550104 8 H 2.132524 2.437226 3.382665 1.074207 3.760657 9 C 2.945512 3.631956 2.788726 2.784753 2.846437 10 H 3.628844 4.472028 3.299409 3.291041 2.990956 11 C 2.789405 3.303460 2.200004 3.267385 2.508364 12 C 2.786334 3.295397 3.268144 2.200014 3.534921 13 H 2.848428 2.997119 2.509219 3.535480 3.166848 14 H 3.556757 4.119053 2.597194 4.124529 2.637553 15 H 2.841291 2.983657 3.527572 2.513247 4.069447 16 H 3.555733 4.109918 4.130425 2.598681 4.232926 6 7 8 9 10 6 H 0.000000 7 H 3.759561 0.000000 8 H 4.257808 1.811308 0.000000 9 C 3.557280 2.836546 3.554628 0.000000 10 H 4.116285 2.975282 4.106414 1.076033 0.000000 11 C 2.598616 3.524437 4.130131 1.381267 2.113040 12 C 4.126237 2.510281 2.598898 1.381382 2.113365 13 H 2.639894 4.067806 4.234153 2.129243 3.058858 14 H 2.754990 4.214288 5.069690 2.131799 2.435533 15 H 4.218494 3.172389 2.650452 2.128323 3.058687 16 H 5.070847 2.647036 2.751325 2.132429 2.437358 11 12 13 14 15 11 C 0.000000 12 C 2.416417 0.000000 13 H 1.072763 2.706210 0.000000 14 H 1.074271 3.382470 1.811114 0.000000 15 H 2.703845 1.072836 2.551828 3.760171 0.000000 16 H 3.382833 1.074251 3.761812 4.257670 1.811178 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 -1.441447 -0.003678 0.303774 2 1 0 -1.810820 -0.008305 1.314336 3 6 0 -1.073048 1.207027 -0.249841 4 6 0 -1.067101 -1.209080 -0.257715 5 1 0 -0.896995 1.278979 -1.305618 6 1 0 -1.362670 2.125380 0.226426 7 1 0 -0.885203 -1.271087 -1.313164 8 1 0 -1.356088 -2.132388 0.209092 9 6 0 1.440700 0.000733 -0.303885 10 1 0 1.805792 -0.001898 -1.316084 11 6 0 1.069373 1.210280 0.250200 12 6 0 1.071653 -1.206124 0.257825 13 1 0 0.894082 1.282492 1.306078 14 1 0 1.354729 2.129414 -0.227108 15 1 0 0.893258 -1.269325 1.313836 16 1 0 1.363137 -2.128213 -0.209939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621267 3.6627285 2.3291733 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7089009493 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) = -231.615178397 A.U. after 10 cycles Convg = 0.7946D-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 0.000036470 0.000126725 0.000194282 2 1 -0.000125561 0.000009238 -0.000150719 3 6 -0.009183293 0.000657103 -0.006479849 4 6 -0.009163241 0.000628226 -0.006834619 5 1 0.000099981 0.000031819 0.000097232 6 1 0.000007261 0.000121732 0.000023660 7 1 0.000089260 -0.000036762 0.000183423 8 1 -0.000066233 0.000007963 0.000029322 9 6 0.000012325 -0.000007862 -0.000125986 10 1 0.000022261 -0.000035409 0.000042257 11 6 0.009196344 -0.000738408 0.006614354 12 6 0.009234733 -0.000522544 0.006527663 13 1 -0.000158937 -0.000067829 -0.000079864 14 1 0.000001887 -0.000075584 -0.000112733 15 1 -0.000066109 -0.000060785 0.000013380 16 1 0.000062851 -0.000037622 0.000058197 ------------------------------------------------------------------- Cartesian Forces: Max 0.009234733 RMS 0.003275939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002294397 RMS 0.000469805 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -7.98D-06 DEPred=-2.48D-06 R= 3.21D+00 SS= 1.41D+00 RLast= 5.14D-02 DXNew= 2.4000D+00 1.5408D-01 Trust test= 3.21D+00 RLast= 5.14D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.00862 0.01291 0.01896 0.02511 Eigenvalues --- 0.02677 0.03281 0.03612 0.03927 0.04033 Eigenvalues --- 0.04082 0.04464 0.04717 0.05071 0.05205 Eigenvalues --- 0.05625 0.05931 0.06180 0.06335 0.06684 Eigenvalues --- 0.07389 0.07859 0.09449 0.09581 0.09866 Eigenvalues --- 0.10502 0.24603 0.25608 0.26090 0.26234 Eigenvalues --- 0.26735 0.27603 0.28509 0.29237 0.30145 Eigenvalues --- 0.32023 0.32214 0.33421 0.36418 0.36892 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.05537921D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25907 -2.42199 1.61510 -0.50108 0.04890 Iteration 1 RMS(Cart)= 0.00136370 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03327 0.00000 0.00005 -0.00002 0.00003 2.03331 R2 2.61030 0.00067 -0.00011 0.00008 -0.00002 2.61027 R3 2.61056 0.00059 -0.00024 -0.00005 -0.00029 2.61027 R4 5.56621 -0.00058 -0.00111 0.00032 -0.00080 5.56541 R5 5.27121 -0.00117 -0.00195 -0.00006 -0.00201 5.26920 R6 5.26541 -0.00126 0.00044 0.00004 0.00048 5.26589 R7 5.38275 -0.00052 -0.00072 -0.00059 -0.00131 5.38144 R8 5.36926 -0.00060 0.00468 -0.00003 0.00465 5.37391 R9 2.02724 0.00040 0.00024 -0.00006 0.00018 2.02742 R10 2.03010 0.00058 -0.00008 0.00009 0.00000 2.03011 R11 5.26993 -0.00117 -0.00085 -0.00031 -0.00116 5.26877 R12 4.15741 -0.00229 0.00000 0.00000 0.00000 4.15740 R13 4.74174 -0.00113 0.00282 0.00038 0.00319 4.74493 R14 4.90799 -0.00132 -0.00089 0.00034 -0.00054 4.90744 R15 2.02730 0.00044 0.00011 0.00002 0.00013 2.02743 R16 2.02996 0.00058 -0.00014 0.00019 0.00005 2.03000 R17 5.26242 -0.00103 0.00115 0.00060 0.00175 5.26417 R18 6.21917 -0.00055 0.00279 0.00077 0.00357 6.22273 R19 4.15742 -0.00225 0.00001 0.00000 0.00000 4.15742 R20 4.74935 -0.00116 0.00066 -0.00045 0.00020 4.74955 R21 4.91080 -0.00135 -0.00062 -0.00025 -0.00088 4.90992 R22 5.37899 -0.00043 0.00173 -0.00072 0.00101 5.37999 R23 4.74012 -0.00113 0.00375 0.00042 0.00416 4.74428 R24 4.91067 -0.00138 -0.00199 0.00002 -0.00197 4.90870 R25 5.36030 -0.00035 0.00590 0.00149 0.00739 5.36769 R26 4.74374 -0.00116 0.00115 0.00050 0.00165 4.74539 R27 4.91121 -0.00137 -0.00288 0.00008 -0.00281 4.90839 R28 2.03341 0.00018 -0.00025 0.00025 -0.00001 2.03340 R29 2.61022 0.00063 -0.00003 0.00004 0.00001 2.61022 R30 2.61043 0.00060 -0.00021 0.00007 -0.00014 2.61029 R31 2.02723 0.00038 0.00020 -0.00004 0.00017 2.02740 R32 2.03008 0.00055 -0.00006 0.00007 0.00001 2.03009 R33 2.02737 0.00042 0.00030 -0.00019 0.00011 2.02748 R34 2.03004 0.00054 0.00003 0.00004 0.00007 2.03011 A1 2.06208 0.00005 -0.00053 -0.00001 -0.00054 2.06154 A2 2.06124 0.00004 -0.00007 0.00001 -0.00006 2.06119 A3 2.12902 0.00012 -0.00086 -0.00051 -0.00136 2.12765 A4 1.90596 0.00004 -0.00170 -0.00070 -0.00240 1.90355 A5 1.89997 0.00007 0.00035 -0.00024 0.00011 1.90008 A6 1.52371 -0.00009 -0.00181 -0.00072 -0.00253 1.52118 A7 1.51706 -0.00007 0.00048 -0.00021 0.00027 1.51733 A8 2.12895 -0.00020 0.00058 -0.00014 0.00043 2.12938 A9 1.70227 -0.00010 0.00009 -0.00024 -0.00015 1.70211 A10 1.88995 -0.00008 0.00092 -0.00011 0.00081 1.89075 A11 1.69917 -0.00004 0.00096 0.00012 0.00107 1.70024 A12 1.89107 -0.00004 0.00037 -0.00011 0.00026 1.89133 A13 0.75192 0.00023 0.00018 -0.00004 0.00014 0.75206 A14 0.75244 0.00024 -0.00002 -0.00005 -0.00007 0.75237 A15 0.89648 0.00039 0.00025 -0.00005 0.00020 0.89669 A16 1.00160 0.00038 0.00042 -0.00010 0.00031 1.00192 A17 1.00170 0.00037 0.00037 -0.00014 0.00023 1.00194 A18 0.93017 0.00027 0.00061 -0.00020 0.00041 0.93057 A19 2.09093 -0.00002 0.00048 -0.00018 0.00030 2.09123 A20 2.09403 -0.00022 0.00009 0.00006 0.00015 2.09418 A21 2.16166 0.00042 -0.00079 -0.00006 -0.00085 2.16082 A22 2.00779 -0.00014 -0.00053 0.00004 -0.00049 2.00730 A23 2.07098 0.00061 0.00182 0.00028 0.00209 2.07307 A24 1.40138 0.00025 0.00214 0.00065 0.00279 1.40417 A25 2.24130 0.00047 -0.00098 0.00007 -0.00092 2.24038 A26 1.48142 0.00011 -0.00053 0.00039 -0.00014 1.48127 A27 1.51530 0.00013 -0.00151 -0.00036 -0.00187 1.51343 A28 0.82080 0.00037 -0.00003 -0.00005 -0.00008 0.82072 A29 0.81096 0.00037 0.00011 0.00008 0.00019 0.81114 A30 0.72435 0.00035 -0.00015 -0.00006 -0.00022 0.72413 A31 2.09008 -0.00006 0.00071 -0.00004 0.00068 2.09075 A32 2.09493 -0.00014 0.00014 -0.00007 0.00008 2.09501 A33 1.61801 0.00010 -0.00139 -0.00017 -0.00156 1.61645 A34 2.15863 0.00039 0.00032 0.00007 0.00040 2.15903 A35 2.00806 -0.00014 -0.00053 -0.00002 -0.00056 2.00750 A36 1.11163 0.00022 0.00274 0.00047 0.00321 1.11484 A37 2.07322 0.00057 0.00032 0.00026 0.00058 2.07381 A38 1.40917 0.00021 -0.00090 0.00006 -0.00084 1.40833 A39 2.24322 0.00043 -0.00196 -0.00010 -0.00205 2.24117 A40 2.33211 0.00037 -0.00100 0.00008 -0.00091 2.33120 A41 1.48821 0.00009 -0.00308 -0.00017 -0.00325 1.48496 A42 1.51035 0.00010 -0.00039 0.00015 -0.00025 1.51010 A43 0.82077 0.00036 0.00004 -0.00007 -0.00003 0.82075 A44 0.81178 0.00036 -0.00015 -0.00005 -0.00020 0.81157 A45 0.68603 0.00019 -0.00072 -0.00008 -0.00080 0.68523 A46 1.08035 0.00037 -0.00051 -0.00007 -0.00057 1.07978 A47 0.82206 0.00026 -0.00068 -0.00009 -0.00077 0.82130 A48 0.72360 0.00036 -0.00014 0.00007 -0.00007 0.72354 A49 0.75199 0.00025 0.00011 -0.00001 0.00009 0.75209 A50 0.75305 0.00023 -0.00015 -0.00013 -0.00029 0.75277 A51 2.12475 0.00029 0.00033 -0.00014 0.00019 2.12494 A52 0.89675 0.00038 0.00006 -0.00006 0.00000 0.89676 A53 1.00240 0.00037 0.00005 -0.00015 -0.00010 1.00229 A54 1.90194 0.00019 -0.00061 -0.00030 -0.00091 1.90103 A55 1.70037 -0.00012 0.00064 -0.00009 0.00055 1.70092 A56 1.00195 0.00038 0.00013 -0.00012 0.00002 1.00196 A57 1.70287 -0.00011 -0.00037 -0.00018 -0.00055 1.70232 A58 0.93067 0.00029 0.00028 -0.00021 0.00007 0.93074 A59 1.51948 0.00007 -0.00058 -0.00033 -0.00091 1.51857 A60 1.89234 -0.00011 -0.00009 -0.00028 -0.00037 1.89197 A61 1.51318 0.00007 0.00140 0.00011 0.00151 1.51469 A62 1.89117 -0.00009 0.00020 -0.00009 0.00011 1.89129 A63 2.06088 0.00008 -0.00016 0.00018 0.00003 2.06091 A64 2.06124 0.00005 -0.00040 0.00001 -0.00039 2.06085 A65 2.12953 -0.00022 0.00059 -0.00026 0.00033 2.12986 A66 0.82058 0.00040 0.00013 -0.00006 0.00007 0.82064 A67 0.81069 0.00039 0.00032 0.00005 0.00037 0.81106 A68 2.23952 0.00053 -0.00018 0.00024 0.00006 2.23958 A69 0.72425 0.00035 -0.00018 -0.00002 -0.00020 0.72406 A70 2.07208 0.00062 0.00121 0.00024 0.00144 2.07352 A71 1.47989 0.00012 0.00003 0.00060 0.00064 1.48053 A72 2.16072 0.00045 -0.00013 -0.00013 -0.00026 2.16046 A73 1.40237 0.00027 0.00168 0.00057 0.00224 1.40462 A74 1.51401 0.00016 -0.00098 -0.00021 -0.00118 1.51282 A75 2.09174 -0.00011 0.00007 -0.00024 -0.00017 2.09157 A76 2.09391 -0.00022 -0.00008 0.00019 0.00012 2.09403 A77 2.00769 -0.00008 -0.00025 -0.00006 -0.00031 2.00738 A78 0.82084 0.00040 0.00003 -0.00005 -0.00002 0.82082 A79 0.81149 0.00040 0.00012 0.00000 0.00012 0.81160 A80 2.24252 0.00049 -0.00058 -0.00019 -0.00076 2.24176 A81 0.72401 0.00036 0.00004 -0.00001 0.00003 0.72404 A82 2.07700 0.00058 -0.00011 -0.00028 -0.00039 2.07661 A83 1.48750 0.00009 -0.00176 -0.00030 -0.00206 1.48544 A84 2.15714 0.00051 0.00091 0.00030 0.00123 2.15837 A85 1.41226 0.00023 -0.00142 -0.00035 -0.00177 1.41049 A86 1.51014 0.00012 0.00067 0.00002 0.00068 1.51082 A87 2.08995 -0.00009 0.00078 -0.00003 0.00075 2.09070 A88 2.09481 -0.00022 -0.00018 -0.00011 -0.00029 2.09452 A89 2.00772 -0.00009 -0.00085 0.00018 -0.00067 2.00705 D1 -2.92054 0.00041 0.00039 -0.00073 -0.00035 -2.92089 D2 -0.24479 -0.00055 0.00036 -0.00092 -0.00057 -0.24535 D3 1.64105 -0.00021 -0.00241 -0.00145 -0.00386 1.63719 D4 0.49077 0.00088 0.00048 -0.00014 0.00034 0.49112 D5 -3.11666 -0.00008 0.00045 -0.00033 0.00012 -3.11653 D6 -1.23082 0.00026 -0.00232 -0.00085 -0.00317 -1.23399 D7 1.33562 0.00038 0.00012 -0.00028 -0.00016 1.33546 D8 -2.27181 -0.00058 0.00009 -0.00047 -0.00038 -2.27219 D9 -0.38597 -0.00024 -0.00267 -0.00099 -0.00367 -0.38964 D10 1.67897 0.00052 -0.00052 -0.00041 -0.00092 1.67804 D11 -1.92846 -0.00043 -0.00055 -0.00060 -0.00114 -1.92961 D12 -0.04262 -0.00010 -0.00331 -0.00112 -0.00444 -0.04706 D13 2.92679 -0.00038 -0.00156 0.00001 -0.00155 2.92524 D14 0.25020 0.00047 -0.00221 0.00034 -0.00187 0.24832 D15 -2.29088 -0.00005 0.00062 0.00047 0.00109 -2.28979 D16 -1.62674 0.00013 -0.00203 0.00012 -0.00191 -1.62866 D17 -0.48440 -0.00085 -0.00172 -0.00059 -0.00231 -0.48671 D18 3.12219 0.00000 -0.00237 -0.00026 -0.00264 3.11956 D19 0.58111 -0.00051 0.00046 -0.00013 0.00033 0.58144 D20 1.24525 -0.00034 -0.00219 -0.00048 -0.00268 1.24258 D21 -1.32455 -0.00034 -0.00300 -0.00076 -0.00376 -1.32830 D22 2.28205 0.00051 -0.00365 -0.00043 -0.00409 2.27796 D23 -0.25903 -0.00001 -0.00082 -0.00030 -0.00112 -0.26015 D24 0.40511 0.00017 -0.00347 -0.00065 -0.00412 0.40098 D25 -1.66441 -0.00049 -0.00354 -0.00092 -0.00446 -1.66887 D26 1.94219 0.00036 -0.00420 -0.00059 -0.00479 1.93740 D27 -0.59890 -0.00016 -0.00136 -0.00046 -0.00182 -0.60072 D28 0.06525 0.00001 -0.00402 -0.00081 -0.00483 0.06042 D29 -2.42623 0.00005 0.00062 -0.00005 0.00056 -2.42567 D30 2.42455 -0.00001 0.00010 0.00017 0.00027 2.42481 D31 3.13366 0.00000 0.00267 0.00050 0.00317 3.13683 D32 -1.70199 0.00004 -0.00172 -0.00085 -0.00257 -1.70456 D33 -3.13439 -0.00002 -0.00224 -0.00062 -0.00286 -3.13726 D34 -2.42528 -0.00001 0.00033 -0.00029 0.00004 -2.42524 D35 -3.13415 0.00000 -0.00264 -0.00058 -0.00322 -3.13737 D36 1.71663 -0.00006 -0.00316 -0.00035 -0.00351 1.71312 D37 2.42574 -0.00005 -0.00058 -0.00002 -0.00061 2.42513 D38 -2.46306 0.00001 0.00021 -0.00051 -0.00030 -2.46335 D39 -1.44694 0.00011 -0.00028 -0.00053 -0.00081 -1.44775 D40 -1.99985 0.00002 0.00146 0.00075 0.00221 -1.99764 D41 1.66952 -0.00003 0.00046 -0.00031 0.00015 1.66967 D42 2.68564 0.00007 -0.00004 -0.00033 -0.00037 2.68527 D43 2.13272 -0.00002 0.00171 0.00094 0.00265 2.13538 D44 2.08882 -0.00013 -0.00158 -0.00071 -0.00229 2.08653 D45 3.10494 -0.00003 -0.00207 -0.00073 -0.00280 3.10213 D46 2.55203 -0.00012 -0.00033 0.00054 0.00021 2.55224 D47 2.54395 -0.00007 -0.00196 -0.00072 -0.00268 2.54127 D48 -2.72311 0.00003 -0.00246 -0.00074 -0.00319 -2.72631 D49 3.00716 -0.00006 -0.00071 0.00054 -0.00018 3.00698 D50 2.46616 0.00000 -0.00083 0.00014 -0.00068 2.46547 D51 1.45094 -0.00010 -0.00081 0.00013 -0.00068 1.45026 D52 1.98372 0.00002 0.00366 0.00079 0.00446 1.98818 D53 -1.66622 0.00003 -0.00124 -0.00008 -0.00132 -1.66754 D54 -2.68143 -0.00007 -0.00122 -0.00009 -0.00132 -2.68275 D55 -2.14866 0.00005 0.00325 0.00057 0.00382 -2.14484 D56 -2.07345 0.00009 -0.00324 -0.00060 -0.00384 -2.07729 D57 -3.08866 -0.00002 -0.00322 -0.00061 -0.00383 -3.09249 D58 -2.55588 0.00010 0.00125 0.00005 0.00130 -2.55458 D59 -2.52749 0.00004 -0.00325 -0.00069 -0.00394 -2.53144 D60 2.74048 -0.00007 -0.00324 -0.00070 -0.00394 2.73654 D61 -3.00993 0.00006 0.00123 -0.00004 0.00120 -3.00873 D62 2.55281 -0.00013 -0.00035 0.00033 -0.00002 2.55280 D63 3.00821 -0.00008 -0.00072 0.00030 -0.00043 3.00778 D64 -2.00034 0.00007 0.00161 0.00059 0.00219 -1.99815 D65 2.13317 0.00000 0.00197 0.00074 0.00271 2.13587 D66 2.08935 -0.00016 -0.00176 -0.00076 -0.00252 2.08684 D67 2.54475 -0.00011 -0.00214 -0.00079 -0.00293 2.54182 D68 -2.46380 0.00004 0.00019 -0.00050 -0.00031 -2.46411 D69 1.66971 -0.00003 0.00055 -0.00035 0.00020 1.66992 D70 3.10536 -0.00003 -0.00202 -0.00086 -0.00288 3.10247 D71 -2.72243 0.00002 -0.00240 -0.00090 -0.00330 -2.72573 D72 -1.44780 0.00016 -0.00007 -0.00061 -0.00068 -1.44847 D73 2.68571 0.00010 0.00029 -0.00046 -0.00016 2.68555 D74 -2.01091 -0.00016 -0.00111 -0.00090 -0.00202 -2.01293 D75 -2.55679 0.00005 0.00116 0.00012 0.00129 -2.55550 D76 -3.01104 0.00001 0.00123 0.00004 0.00127 -3.00976 D77 -2.14927 -0.00002 0.00287 0.00068 0.00355 -2.14572 D78 -2.07444 0.00011 -0.00337 -0.00039 -0.00376 -2.07820 D79 -2.52868 0.00007 -0.00330 -0.00048 -0.00378 -2.53246 D80 -1.66692 0.00004 -0.00166 0.00016 -0.00150 -1.66842 D81 -3.08895 -0.00004 -0.00322 -0.00056 -0.00378 -3.09273 D82 2.74000 -0.00008 -0.00315 -0.00065 -0.00380 2.73620 D83 -2.68142 -0.00011 -0.00151 0.00000 -0.00152 -2.68294 D84 2.02502 0.00007 -0.00359 -0.00031 -0.00390 2.02112 D85 -0.95415 0.00039 0.00147 0.00073 0.00220 -0.95195 D86 0.94238 -0.00039 0.00263 0.00015 0.00277 0.94515 D87 -0.38664 -0.00021 -0.00234 -0.00091 -0.00325 -0.38989 D88 1.33631 0.00038 -0.00005 -0.00040 -0.00046 1.33586 D89 -2.26971 -0.00062 -0.00074 -0.00068 -0.00142 -2.27114 D90 -0.04301 -0.00008 -0.00300 -0.00107 -0.00408 -0.04709 D91 1.67994 0.00052 -0.00072 -0.00056 -0.00128 1.67866 D92 -1.92609 -0.00049 -0.00141 -0.00084 -0.00225 -1.92833 D93 1.63625 -0.00002 -0.00127 -0.00092 -0.00219 1.63406 D94 -2.92399 0.00058 0.00102 -0.00041 0.00061 -2.92338 D95 -0.24683 -0.00043 0.00033 -0.00069 -0.00036 -0.24719 D96 -1.23294 0.00038 -0.00135 -0.00064 -0.00199 -1.23493 D97 0.49001 0.00098 0.00093 -0.00013 0.00081 0.49082 D98 -3.11602 -0.00002 0.00024 -0.00040 -0.00016 -3.11618 D99 0.40552 0.00018 -0.00382 -0.00059 -0.00440 0.40111 D100 -1.32728 -0.00042 -0.00309 -0.00028 -0.00337 -1.33065 D101 2.28083 0.00058 -0.00227 -0.00041 -0.00267 2.27815 D102 0.06534 0.00005 -0.00426 -0.00072 -0.00497 0.06037 D103 -1.66746 -0.00055 -0.00352 -0.00041 -0.00394 -1.67140 D104 1.94065 0.00044 -0.00270 -0.00055 -0.00325 1.93740 D105 -1.62229 0.00001 -0.00335 -0.00016 -0.00351 -1.62580 D106 2.92810 -0.00059 -0.00262 0.00014 -0.00248 2.92562 D107 0.25302 0.00041 -0.00179 0.00001 -0.00178 0.25124 D108 1.24685 -0.00038 -0.00324 -0.00042 -0.00365 1.24320 D109 -0.48595 -0.00098 -0.00250 -0.00012 -0.00262 -0.48857 D110 3.12216 0.00001 -0.00168 -0.00025 -0.00192 3.12024 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006281 0.001800 NO RMS Displacement 0.001364 0.001200 NO Predicted change in Energy=-1.091359D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280168 0.160819 0.175109 2 1 0 -1.927760 -0.787472 -0.191339 3 6 0 -1.965764 1.295432 -0.547235 4 6 0 -3.266011 0.158724 1.142623 5 1 0 -2.120957 2.264236 -0.113210 6 1 0 -1.208794 1.254743 -1.308438 7 1 0 -3.497588 1.064087 1.669635 8 1 0 -3.498482 -0.746976 1.671432 9 6 0 -4.733218 1.416711 -0.863560 10 1 0 -5.085714 2.363118 -0.492218 11 6 0 -3.747567 1.424255 -1.831209 12 6 0 -5.045777 0.279173 -0.145004 13 1 0 -3.516341 0.522617 -2.364687 14 1 0 -3.515514 2.333598 -2.354003 15 1 0 -4.886665 -0.687742 -0.581885 16 1 0 -5.805103 0.314930 0.614098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.381296 2.113432 0.000000 4 C 1.381294 2.113210 2.416271 0.000000 5 H 2.129046 3.058815 1.072867 2.705817 0.000000 6 H 2.132000 2.436281 1.074285 3.382469 1.810991 7 H 2.128758 3.058734 2.704536 1.072870 2.552255 8 H 2.132455 2.436950 3.382771 1.074232 3.761638 9 C 2.945089 3.630551 2.788113 2.785677 2.846969 10 H 3.628572 4.470953 3.298041 3.292928 2.990520 11 C 2.788340 3.300395 2.200002 3.267589 2.510567 12 C 2.786588 3.295741 3.268188 2.200013 3.534976 13 H 2.847734 2.993888 2.510910 3.535011 3.170092 14 H 3.555764 4.115721 2.596907 4.125375 2.640219 15 H 2.843752 2.986234 3.530700 2.513355 4.072219 16 H 3.555507 4.110694 4.129238 2.598216 4.231040 6 7 8 9 10 6 H 0.000000 7 H 3.760830 0.000000 8 H 4.257837 1.811063 0.000000 9 C 3.556081 2.840458 3.554195 0.000000 10 H 4.114027 2.980475 4.107720 1.076027 0.000000 11 C 2.597574 3.528189 4.128533 1.381271 2.113055 12 C 4.126470 2.511153 2.597410 1.381307 2.113049 13 H 2.641296 4.070540 4.231128 2.129219 3.058843 14 H 2.752833 4.219199 5.068960 2.131878 2.435702 15 H 4.222305 3.172976 2.647262 2.128757 3.058660 16 H 5.070054 2.645755 2.750654 2.132213 2.436498 11 12 13 14 15 11 C 0.000000 12 C 2.416579 0.000000 13 H 1.072854 2.706554 0.000000 14 H 1.074275 3.382610 1.811013 0.000000 15 H 2.705344 1.072896 2.553652 3.761510 0.000000 16 H 3.382836 1.074285 3.762276 4.257565 1.810871 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 -1.441041 -0.002945 0.303935 2 1 0 -1.808961 -0.005827 1.315052 3 6 0 -1.072684 1.207005 -0.251323 4 6 0 -1.067849 -1.209257 -0.255988 5 1 0 -0.897648 1.278103 -1.307424 6 1 0 -1.361470 2.126072 0.224080 7 1 0 -0.888701 -1.274133 -1.311804 8 1 0 -1.354894 -2.131747 0.213683 9 6 0 1.440643 0.001186 -0.303875 10 1 0 1.805839 -0.000293 -1.316034 11 6 0 1.069079 1.210064 0.251519 12 6 0 1.071768 -1.206509 0.255959 13 1 0 0.894241 1.281034 1.307649 14 1 0 1.354572 2.129845 -0.224468 15 1 0 0.895265 -1.272615 1.312170 16 1 0 1.362264 -2.127700 -0.214262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613243 3.6631401 2.3291330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7055380743 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) = -231.615181870 A.U. after 10 cycles Convg = 0.3540D-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 0.000125224 0.000035709 0.000136335 2 1 -0.000148806 -0.000000698 -0.000139422 3 6 -0.009167710 0.000684084 -0.006586288 4 6 -0.009274603 0.000625810 -0.006693951 5 1 -0.000008472 -0.000022482 0.000051602 6 1 0.000041427 0.000077002 0.000055313 7 1 0.000069428 -0.000014407 0.000058854 8 1 0.000034984 0.000010440 0.000054069 9 6 -0.000030134 0.000046292 -0.000053465 10 1 0.000072870 -0.000008497 0.000050787 11 6 0.009199636 -0.000686306 0.006594277 12 6 0.009108972 -0.000624005 0.006535747 13 1 -0.000079369 -0.000042226 0.000011211 14 1 -0.000026781 -0.000059600 -0.000101831 15 1 0.000041899 -0.000000014 0.000002129 16 1 0.000041434 -0.000021101 0.000024633 ------------------------------------------------------------------- Cartesian Forces: Max 0.009274603 RMS 0.003272122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002303784 RMS 0.000469628 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.47D-06 DEPred=-1.09D-06 R= 3.18D+00 SS= 1.41D+00 RLast= 3.13D-02 DXNew= 2.4000D+00 9.3784D-02 Trust test= 3.18D+00 RLast= 3.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00877 0.01291 0.01877 0.02251 Eigenvalues --- 0.02675 0.02848 0.03366 0.03643 0.04031 Eigenvalues --- 0.04085 0.04339 0.04723 0.05081 0.05204 Eigenvalues --- 0.05636 0.05899 0.06213 0.06437 0.06681 Eigenvalues --- 0.07038 0.07607 0.09335 0.09561 0.09796 Eigenvalues --- 0.10498 0.24597 0.25600 0.26119 0.26278 Eigenvalues --- 0.26676 0.27601 0.28516 0.29224 0.30142 Eigenvalues --- 0.32027 0.32217 0.33416 0.36414 0.36874 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.85898103D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.97994 -3.56205 2.62853 -1.29045 0.24403 Iteration 1 RMS(Cart)= 0.00118521 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03331 0.00000 0.00000 0.00001 0.00002 2.03332 R2 2.61027 0.00069 0.00010 -0.00006 0.00004 2.61031 R3 2.61027 0.00064 -0.00009 0.00002 -0.00007 2.61020 R4 5.56541 -0.00056 0.00000 -0.00052 -0.00052 5.56490 R5 5.26920 -0.00116 -0.00086 -0.00076 -0.00161 5.26759 R6 5.26589 -0.00123 0.00000 -0.00006 -0.00006 5.26583 R7 5.38144 -0.00054 -0.00122 -0.00130 -0.00252 5.37892 R8 5.37391 -0.00062 0.00176 -0.00038 0.00137 5.37529 R9 2.02742 0.00039 0.00001 0.00007 0.00008 2.02750 R10 2.03011 0.00057 0.00007 -0.00009 -0.00002 2.03008 R11 5.26877 -0.00116 -0.00115 -0.00036 -0.00152 5.26725 R12 4.15740 -0.00230 -0.00001 0.00000 -0.00001 4.15739 R13 4.74493 -0.00117 0.00227 0.00018 0.00245 4.74738 R14 4.90744 -0.00133 0.00046 0.00003 0.00050 4.90794 R15 2.02743 0.00042 0.00013 -0.00002 0.00010 2.02754 R16 2.03000 0.00056 0.00021 -0.00016 0.00004 2.03005 R17 5.26417 -0.00101 0.00161 -0.00016 0.00144 5.26561 R18 6.22273 -0.00054 0.00174 0.00016 0.00189 6.22463 R19 4.15742 -0.00224 -0.00002 0.00000 -0.00002 4.15740 R20 4.74955 -0.00117 -0.00049 -0.00026 -0.00074 4.74881 R21 4.90992 -0.00134 -0.00112 -0.00020 -0.00132 4.90860 R22 5.37999 -0.00046 -0.00067 -0.00100 -0.00167 5.37832 R23 4.74428 -0.00118 0.00247 0.00022 0.00270 4.74698 R24 4.90870 -0.00137 -0.00072 0.00001 -0.00070 4.90800 R25 5.36769 -0.00039 0.00546 0.00024 0.00569 5.37338 R26 4.74539 -0.00117 0.00175 0.00017 0.00192 4.74731 R27 4.90839 -0.00134 -0.00083 -0.00015 -0.00098 4.90741 R28 2.03340 0.00018 0.00016 -0.00023 -0.00007 2.03333 R29 2.61022 0.00064 0.00009 -0.00005 0.00004 2.61026 R30 2.61029 0.00063 0.00005 -0.00009 -0.00003 2.61026 R31 2.02740 0.00038 0.00004 0.00007 0.00011 2.02751 R32 2.03009 0.00055 0.00005 -0.00006 -0.00001 2.03008 R33 2.02748 0.00040 -0.00015 0.00019 0.00004 2.02752 R34 2.03011 0.00054 0.00004 -0.00005 0.00000 2.03010 A1 2.06154 0.00006 -0.00034 0.00006 -0.00028 2.06126 A2 2.06119 0.00004 0.00006 0.00000 0.00006 2.06125 A3 2.12765 0.00013 -0.00155 -0.00034 -0.00189 2.12576 A4 1.90355 0.00005 -0.00231 -0.00051 -0.00283 1.90073 A5 1.90008 0.00007 -0.00055 -0.00019 -0.00074 1.89934 A6 1.52118 -0.00008 -0.00238 -0.00060 -0.00299 1.51819 A7 1.51733 -0.00007 -0.00046 -0.00025 -0.00071 1.51661 A8 2.12938 -0.00021 -0.00005 -0.00008 -0.00013 2.12925 A9 1.70211 -0.00010 -0.00044 0.00006 -0.00038 1.70173 A10 1.89075 -0.00009 0.00019 0.00016 0.00035 1.89111 A11 1.70024 -0.00004 0.00067 0.00016 0.00082 1.70106 A12 1.89133 -0.00004 -0.00012 0.00007 -0.00005 1.89129 A13 0.75206 0.00023 -0.00006 0.00011 0.00005 0.75211 A14 0.75237 0.00023 -0.00002 0.00002 0.00001 0.75238 A15 0.89669 0.00039 0.00001 0.00002 0.00004 0.89672 A16 1.00192 0.00037 0.00003 -0.00006 -0.00003 1.00189 A17 1.00194 0.00037 -0.00024 0.00002 -0.00022 1.00171 A18 0.93057 0.00027 -0.00023 -0.00014 -0.00037 0.93020 A19 2.09123 -0.00004 -0.00005 -0.00020 -0.00026 2.09097 A20 2.09418 -0.00023 0.00036 0.00009 0.00046 2.09464 A21 2.16082 0.00043 -0.00044 -0.00036 -0.00079 2.16002 A22 2.00730 -0.00011 -0.00053 0.00021 -0.00032 2.00698 A23 2.07307 0.00060 0.00131 0.00017 0.00148 2.07455 A24 1.40417 0.00024 0.00229 0.00042 0.00271 1.40688 A25 2.24038 0.00049 -0.00018 0.00010 -0.00008 2.24031 A26 1.48127 0.00012 0.00079 0.00031 0.00110 1.48237 A27 1.51343 0.00014 -0.00147 -0.00018 -0.00164 1.51178 A28 0.82072 0.00037 -0.00017 0.00001 -0.00015 0.82057 A29 0.81114 0.00037 0.00028 0.00001 0.00029 0.81143 A30 0.72413 0.00036 -0.00028 0.00001 -0.00027 0.72387 A31 2.09075 -0.00009 0.00024 -0.00008 0.00016 2.09091 A32 2.09501 -0.00015 0.00027 -0.00013 0.00014 2.09515 A33 1.61645 0.00009 -0.00085 -0.00031 -0.00117 1.61528 A34 2.15903 0.00038 0.00017 -0.00002 0.00014 2.15917 A35 2.00750 -0.00010 -0.00071 0.00020 -0.00051 2.00699 A36 1.11484 0.00020 0.00206 0.00027 0.00233 1.11718 A37 2.07381 0.00056 0.00080 0.00018 0.00099 2.07480 A38 1.40833 0.00021 -0.00001 0.00006 0.00005 1.40839 A39 2.24117 0.00045 -0.00081 -0.00004 -0.00086 2.24032 A40 2.33120 0.00039 -0.00030 0.00019 -0.00012 2.33108 A41 1.48496 0.00011 -0.00134 -0.00012 -0.00146 1.48350 A42 1.51010 0.00012 0.00002 0.00007 0.00010 1.51020 A43 0.82075 0.00035 -0.00004 -0.00001 -0.00005 0.82070 A44 0.81157 0.00036 -0.00009 0.00005 -0.00004 0.81153 A45 0.68523 0.00020 -0.00041 0.00000 -0.00041 0.68482 A46 1.07978 0.00037 -0.00024 -0.00001 -0.00025 1.07953 A47 0.82130 0.00026 -0.00038 0.00012 -0.00027 0.82103 A48 0.72354 0.00036 0.00002 0.00012 0.00014 0.72367 A49 0.75209 0.00025 0.00005 0.00006 0.00011 0.75220 A50 0.75277 0.00023 -0.00029 0.00001 -0.00028 0.75248 A51 2.12494 0.00029 -0.00041 0.00006 -0.00035 2.12459 A52 0.89676 0.00039 -0.00005 0.00002 -0.00003 0.89673 A53 1.00229 0.00037 -0.00025 -0.00007 -0.00031 1.00198 A54 1.90103 0.00019 -0.00088 -0.00032 -0.00120 1.89983 A55 1.70092 -0.00012 0.00005 0.00019 0.00024 1.70116 A56 1.00196 0.00038 -0.00012 -0.00005 -0.00017 1.00180 A57 1.70232 -0.00011 -0.00039 -0.00007 -0.00046 1.70186 A58 0.93074 0.00029 -0.00024 -0.00017 -0.00041 0.93032 A59 1.51857 0.00006 -0.00094 -0.00038 -0.00132 1.51725 A60 1.89197 -0.00011 -0.00055 0.00003 -0.00051 1.89145 A61 1.51469 0.00007 0.00033 0.00028 0.00061 1.51530 A62 1.89129 -0.00010 0.00001 0.00002 0.00003 1.89132 A63 2.06091 0.00007 0.00066 -0.00017 0.00049 2.06140 A64 2.06085 0.00005 -0.00047 0.00032 -0.00015 2.06069 A65 2.12986 -0.00023 -0.00035 -0.00010 -0.00045 2.12941 A66 0.82064 0.00040 -0.00005 0.00002 -0.00003 0.82061 A67 0.81106 0.00039 0.00026 0.00007 0.00033 0.81139 A68 2.23958 0.00053 0.00050 0.00015 0.00065 2.24023 A69 0.72406 0.00035 -0.00022 0.00003 -0.00019 0.72387 A70 2.07352 0.00060 0.00116 0.00014 0.00130 2.07482 A71 1.48053 0.00013 0.00139 0.00035 0.00174 1.48227 A72 2.16046 0.00045 -0.00043 -0.00017 -0.00060 2.15986 A73 1.40462 0.00025 0.00217 0.00036 0.00253 1.40714 A74 1.51282 0.00017 -0.00089 -0.00018 -0.00107 1.51175 A75 2.09157 -0.00011 -0.00072 -0.00007 -0.00078 2.09080 A76 2.09403 -0.00022 0.00068 -0.00001 0.00067 2.09470 A77 2.00738 -0.00007 -0.00039 0.00010 -0.00029 2.00708 A78 0.82082 0.00039 -0.00005 -0.00002 -0.00007 0.82075 A79 0.81160 0.00040 0.00014 -0.00004 0.00010 0.81170 A80 2.24176 0.00050 -0.00072 -0.00009 -0.00082 2.24094 A81 0.72404 0.00036 -0.00016 0.00001 -0.00014 0.72390 A82 2.07661 0.00058 -0.00057 -0.00022 -0.00079 2.07582 A83 1.48544 0.00010 -0.00137 -0.00011 -0.00148 1.48396 A84 2.15837 0.00050 0.00092 -0.00008 0.00083 2.15920 A85 1.41049 0.00024 -0.00109 -0.00022 -0.00132 1.40917 A86 1.51082 0.00013 -0.00009 0.00002 -0.00006 1.51076 A87 2.09070 -0.00012 0.00050 -0.00026 0.00024 2.09093 A88 2.09452 -0.00022 -0.00010 0.00019 0.00009 2.09460 A89 2.00705 -0.00005 -0.00037 0.00023 -0.00015 2.00691 D1 -2.92089 0.00039 -0.00141 -0.00078 -0.00218 -2.92307 D2 -0.24535 -0.00056 -0.00208 -0.00048 -0.00256 -0.24791 D3 1.63719 -0.00020 -0.00424 -0.00095 -0.00520 1.63200 D4 0.49112 0.00087 -0.00001 -0.00071 -0.00072 0.49040 D5 -3.11653 -0.00008 -0.00068 -0.00041 -0.00109 -3.11762 D6 -1.23399 0.00027 -0.00284 -0.00089 -0.00373 -1.23772 D7 1.33546 0.00036 -0.00032 -0.00061 -0.00093 1.33453 D8 -2.27219 -0.00059 -0.00099 -0.00031 -0.00130 -2.27349 D9 -0.38964 -0.00024 -0.00316 -0.00079 -0.00394 -0.39359 D10 1.67804 0.00051 -0.00083 -0.00059 -0.00142 1.67662 D11 -1.92961 -0.00044 -0.00150 -0.00030 -0.00179 -1.93140 D12 -0.04706 -0.00009 -0.00367 -0.00077 -0.00443 -0.05150 D13 2.92524 -0.00037 -0.00042 0.00018 -0.00025 2.92500 D14 0.24832 0.00048 0.00027 0.00015 0.00041 0.24873 D15 -2.28979 -0.00005 0.00141 0.00032 0.00174 -2.28806 D16 -1.62866 0.00012 -0.00014 0.00018 0.00004 -1.62862 D17 -0.48671 -0.00084 -0.00188 0.00012 -0.00177 -0.48847 D18 3.11956 0.00001 -0.00120 0.00009 -0.00111 3.11845 D19 0.58144 -0.00052 -0.00005 0.00026 0.00022 0.58166 D20 1.24258 -0.00035 -0.00160 0.00012 -0.00148 1.24110 D21 -1.32830 -0.00032 -0.00275 -0.00034 -0.00308 -1.33139 D22 2.27796 0.00053 -0.00206 -0.00037 -0.00243 2.27554 D23 -0.26015 -0.00001 -0.00091 -0.00019 -0.00110 -0.26125 D24 0.40098 0.00017 -0.00246 -0.00033 -0.00280 0.39818 D25 -1.66887 -0.00047 -0.00333 -0.00051 -0.00384 -1.67271 D26 1.93740 0.00038 -0.00264 -0.00054 -0.00318 1.93422 D27 -0.60072 -0.00016 -0.00149 -0.00036 -0.00185 -0.60257 D28 0.06042 0.00002 -0.00304 -0.00050 -0.00355 0.05687 D29 -2.42567 0.00004 0.00029 -0.00024 0.00005 -2.42563 D30 2.42481 -0.00001 0.00048 0.00012 0.00061 2.42542 D31 3.13683 0.00000 0.00167 0.00075 0.00242 3.13925 D32 -1.70456 0.00004 -0.00244 -0.00079 -0.00323 -1.70779 D33 -3.13726 -0.00001 -0.00225 -0.00042 -0.00267 -3.13993 D34 -2.42524 0.00000 -0.00106 0.00021 -0.00086 -2.42610 D35 -3.13737 0.00001 -0.00211 -0.00043 -0.00254 -3.13991 D36 1.71312 -0.00005 -0.00192 -0.00006 -0.00198 1.71114 D37 2.42513 -0.00003 -0.00073 0.00057 -0.00016 2.42497 D38 -2.46335 0.00000 -0.00088 -0.00054 -0.00141 -2.46477 D39 -1.44775 0.00011 -0.00131 -0.00054 -0.00184 -1.44959 D40 -1.99764 0.00001 0.00246 0.00033 0.00279 -1.99485 D41 1.66967 -0.00004 -0.00039 -0.00042 -0.00082 1.66885 D42 2.68527 0.00007 -0.00082 -0.00042 -0.00125 2.68403 D43 2.13538 -0.00003 0.00294 0.00045 0.00339 2.13877 D44 2.08653 -0.00013 -0.00191 -0.00068 -0.00259 2.08394 D45 3.10213 -0.00003 -0.00234 -0.00068 -0.00302 3.09911 D46 2.55224 -0.00012 0.00142 0.00019 0.00161 2.55385 D47 2.54127 -0.00007 -0.00207 -0.00057 -0.00264 2.53863 D48 -2.72631 0.00003 -0.00250 -0.00057 -0.00307 -2.72938 D49 3.00698 -0.00006 0.00126 0.00030 0.00156 3.00855 D50 2.46547 0.00000 0.00012 0.00015 0.00027 2.46574 D51 1.45026 -0.00011 0.00040 0.00009 0.00049 1.45076 D52 1.98818 0.00001 0.00287 0.00033 0.00321 1.99138 D53 -1.66754 0.00004 -0.00069 0.00018 -0.00051 -1.66805 D54 -2.68275 -0.00007 -0.00041 0.00012 -0.00029 -2.68304 D55 -2.14484 0.00005 0.00206 0.00036 0.00242 -2.14241 D56 -2.07729 0.00010 -0.00247 -0.00037 -0.00283 -2.08012 D57 -3.09249 -0.00001 -0.00219 -0.00042 -0.00261 -3.09511 D58 -2.55458 0.00011 0.00028 -0.00018 0.00010 -2.55448 D59 -2.53144 0.00005 -0.00270 -0.00048 -0.00319 -2.53462 D60 2.73654 -0.00006 -0.00242 -0.00054 -0.00296 2.73358 D61 -3.00873 0.00006 0.00005 -0.00029 -0.00025 -3.00898 D62 2.55280 -0.00013 0.00085 0.00025 0.00110 2.55390 D63 3.00778 -0.00009 0.00061 0.00028 0.00089 3.00867 D64 -1.99815 0.00006 0.00159 0.00085 0.00245 -1.99570 D65 2.13587 -0.00001 0.00243 0.00052 0.00295 2.13883 D66 2.08684 -0.00015 -0.00222 -0.00064 -0.00286 2.08398 D67 2.54182 -0.00011 -0.00246 -0.00061 -0.00307 2.53875 D68 -2.46411 0.00004 -0.00148 -0.00004 -0.00151 -2.46562 D69 1.66992 -0.00003 -0.00064 -0.00037 -0.00101 1.66891 D70 3.10247 -0.00002 -0.00268 -0.00063 -0.00331 3.09916 D71 -2.72573 0.00002 -0.00291 -0.00061 -0.00352 -2.72925 D72 -1.44847 0.00017 -0.00194 -0.00003 -0.00197 -1.45044 D73 2.68555 0.00010 -0.00109 -0.00036 -0.00146 2.68409 D74 -2.01293 -0.00016 -0.00244 -0.00056 -0.00301 -2.01594 D75 -2.55550 0.00007 0.00026 0.00017 0.00043 -2.55508 D76 -3.00976 0.00003 0.00013 0.00005 0.00018 -3.00959 D77 -2.14572 -0.00001 0.00204 0.00067 0.00271 -2.14301 D78 -2.07820 0.00013 -0.00205 -0.00019 -0.00225 -2.08045 D79 -2.53246 0.00009 -0.00218 -0.00031 -0.00250 -2.53496 D80 -1.66842 0.00005 -0.00027 0.00030 0.00003 -1.66838 D81 -3.09273 -0.00003 -0.00215 -0.00035 -0.00250 -3.09523 D82 2.73620 -0.00007 -0.00228 -0.00047 -0.00275 2.73345 D83 -2.68294 -0.00011 -0.00037 0.00015 -0.00022 -2.68316 D84 2.02112 0.00010 -0.00221 0.00000 -0.00221 2.01891 D85 -0.95195 0.00040 0.00192 0.00070 0.00262 -0.94934 D86 0.94515 -0.00041 0.00119 0.00017 0.00135 0.94651 D87 -0.38989 -0.00021 -0.00284 -0.00081 -0.00365 -0.39355 D88 1.33586 0.00037 -0.00068 -0.00048 -0.00116 1.33469 D89 -2.27114 -0.00063 -0.00180 -0.00040 -0.00220 -2.27334 D90 -0.04709 -0.00008 -0.00341 -0.00088 -0.00429 -0.05138 D91 1.67866 0.00050 -0.00125 -0.00055 -0.00180 1.67687 D92 -1.92833 -0.00049 -0.00237 -0.00046 -0.00283 -1.93117 D93 1.63406 -0.00002 -0.00275 -0.00059 -0.00334 1.63071 D94 -2.92338 0.00056 -0.00059 -0.00026 -0.00085 -2.92423 D95 -0.24719 -0.00044 -0.00171 -0.00018 -0.00189 -0.24908 D96 -1.23493 0.00039 -0.00201 -0.00086 -0.00287 -1.23781 D97 0.49082 0.00097 0.00015 -0.00053 -0.00038 0.49043 D98 -3.11618 -0.00003 -0.00097 -0.00045 -0.00142 -3.11760 D99 0.40111 0.00019 -0.00226 -0.00051 -0.00278 0.39833 D100 -1.33065 -0.00039 -0.00177 0.00005 -0.00171 -1.33237 D101 2.27815 0.00059 -0.00173 -0.00037 -0.00210 2.27605 D102 0.06037 0.00005 -0.00267 -0.00069 -0.00336 0.05700 D103 -1.67140 -0.00053 -0.00217 -0.00013 -0.00230 -1.67370 D104 1.93740 0.00045 -0.00213 -0.00056 -0.00269 1.93471 D105 -1.62580 0.00002 -0.00104 -0.00038 -0.00143 -1.62723 D106 2.92562 -0.00056 -0.00055 0.00018 -0.00036 2.92526 D107 0.25124 0.00042 -0.00051 -0.00025 -0.00075 0.25049 D108 1.24320 -0.00038 -0.00161 -0.00019 -0.00180 1.24140 D109 -0.48857 -0.00096 -0.00111 0.00038 -0.00073 -0.48930 D110 3.12024 0.00002 -0.00107 -0.00005 -0.00113 3.11911 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006325 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-6.265553D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280151 0.161229 0.174764 2 1 0 -1.928529 -0.786502 -0.193904 3 6 0 -1.966284 1.296858 -0.546256 4 6 0 -3.265799 0.157776 1.142422 5 1 0 -2.122442 2.265003 -0.111008 6 1 0 -1.208835 1.258089 -1.307065 7 1 0 -3.496525 1.062059 1.671767 8 1 0 -3.498756 -0.748773 1.669608 9 6 0 -4.732795 1.417063 -0.864161 10 1 0 -5.084586 2.363842 -0.493200 11 6 0 -3.747128 1.422827 -1.831835 12 6 0 -5.045774 0.280229 -0.144704 13 1 0 -3.516913 0.519909 -2.363695 14 1 0 -3.514787 2.330783 -2.356899 15 1 0 -4.887863 -0.687208 -0.580915 16 1 0 -5.804255 0.317068 0.615187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.381316 2.113283 0.000000 4 C 1.381260 2.113225 2.416171 0.000000 5 H 2.128944 3.058784 1.072908 2.705321 0.000000 6 H 2.132284 2.436687 1.074273 3.382570 1.810830 7 H 2.128868 3.058843 2.704884 1.072926 2.552149 8 H 2.132526 2.437153 3.382770 1.074256 3.761341 9 C 2.944816 3.628891 2.787309 2.786441 2.846083 10 H 3.628021 4.469334 3.296222 3.293930 2.988334 11 C 2.787488 3.297159 2.199997 3.267758 2.511994 12 C 2.786556 3.295080 3.267727 2.200000 3.533601 13 H 2.846402 2.989593 2.512207 3.533703 3.172460 14 H 3.555363 4.112448 2.597170 4.126646 2.643290 15 H 2.844479 2.986185 3.531762 2.512962 4.072336 16 H 3.554936 4.110201 4.127828 2.597520 4.228187 6 7 8 9 10 6 H 0.000000 7 H 3.761037 0.000000 8 H 4.258148 1.810835 0.000000 9 C 3.555240 2.843470 3.554389 0.000000 10 H 4.111753 2.983901 4.108646 1.075993 0.000000 11 C 2.597201 3.531032 4.127668 1.381292 2.113350 12 C 4.126669 2.512171 2.596890 1.381291 2.112913 13 H 2.643596 4.071768 4.228170 2.128815 3.058829 14 H 2.751406 4.223760 5.069190 2.132298 2.436952 15 H 4.224538 3.173379 2.645423 2.128903 3.058643 16 H 5.069365 2.645183 2.750118 2.132249 2.436335 11 12 13 14 15 11 C 0.000000 12 C 2.416284 0.000000 13 H 1.072910 2.705325 0.000000 14 H 1.074270 3.382676 1.810888 0.000000 15 H 2.705241 1.072916 2.552438 3.761346 0.000000 16 H 3.382661 1.074283 3.761225 4.257935 1.810802 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 -1.440673 -0.000737 0.304358 2 1 0 -1.806363 -0.001713 1.316295 3 6 0 -1.070866 1.207980 -0.252671 4 6 0 -1.069836 -1.208191 -0.254583 5 1 0 -0.896068 1.277128 -1.308983 6 1 0 -1.358380 2.128327 0.220995 7 1 0 -0.893264 -1.275020 -1.310767 8 1 0 -1.356943 -2.129819 0.216794 9 6 0 1.440552 0.000004 -0.304318 10 1 0 1.805053 -0.001163 -1.316690 11 6 0 1.070302 1.208570 0.252684 12 6 0 1.070428 -1.207713 0.254603 13 1 0 0.895703 1.277526 1.309043 14 1 0 1.357286 2.129048 -0.221044 15 1 0 0.894791 -1.274911 1.310910 16 1 0 1.358748 -2.128884 -0.216989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613447 3.6635128 2.3295285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7108532761 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) = -231.615184445 A.U. after 10 cycles Convg = 0.5849D-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 0.000098791 0.000015184 0.000066019 2 1 -0.000104994 -0.000005313 -0.000081217 3 6 -0.009146960 0.000680630 -0.006629690 4 6 -0.009251578 0.000627036 -0.006607122 5 1 -0.000043362 -0.000028294 0.000023378 6 1 0.000038159 0.000020205 0.000044941 7 1 0.000038251 -0.000000457 -0.000030565 8 1 0.000068698 0.000000332 0.000030173 9 6 -0.000042178 -0.000000820 0.000013510 10 1 0.000078556 0.000029090 0.000014083 11 6 0.009172572 -0.000667710 0.006583570 12 6 0.009076743 -0.000645389 0.006594782 13 1 -0.000007325 -0.000014590 0.000037168 14 1 -0.000032894 -0.000021887 -0.000038709 15 1 0.000052485 0.000024331 -0.000012741 16 1 0.000005034 -0.000012347 -0.000007580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251578 RMS 0.003266008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002308895 RMS 0.000469290 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.58D-06 DEPred=-6.27D-07 R= 4.11D+00 SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0241D-02 Trust test= 4.11D+00 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00824 0.01308 0.01357 0.01917 Eigenvalues --- 0.02396 0.02683 0.03283 0.03657 0.04036 Eigenvalues --- 0.04086 0.04332 0.04703 0.05028 0.05207 Eigenvalues --- 0.05541 0.05869 0.06207 0.06292 0.06681 Eigenvalues --- 0.07303 0.07575 0.09303 0.09555 0.09765 Eigenvalues --- 0.10396 0.24587 0.25579 0.26053 0.26210 Eigenvalues --- 0.26761 0.27601 0.28506 0.29192 0.30136 Eigenvalues --- 0.32047 0.32215 0.33406 0.36036 0.36607 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.73844797D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.54124 -2.91389 1.86717 -0.67464 0.18012 Iteration 1 RMS(Cart)= 0.00082017 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00000 0.00000 -0.00001 2.03332 R2 2.61031 0.00068 0.00010 -0.00008 0.00002 2.61033 R3 2.61020 0.00064 0.00013 -0.00008 0.00004 2.61024 R4 5.56490 -0.00055 -0.00011 -0.00017 -0.00028 5.56462 R5 5.26759 -0.00116 -0.00081 -0.00032 -0.00112 5.26647 R6 5.26583 -0.00121 -0.00018 0.00009 -0.00009 5.26574 R7 5.37892 -0.00055 -0.00235 -0.00052 -0.00286 5.37606 R8 5.37529 -0.00061 -0.00117 0.00022 -0.00095 5.37433 R9 2.02750 0.00039 0.00000 -0.00002 -0.00002 2.02749 R10 2.03008 0.00057 -0.00006 0.00002 -0.00004 2.03005 R11 5.26725 -0.00115 -0.00102 -0.00009 -0.00111 5.26614 R12 4.15739 -0.00231 -0.00001 0.00000 -0.00001 4.15739 R13 4.74738 -0.00120 0.00093 -0.00008 0.00085 4.74824 R14 4.90794 -0.00134 0.00072 0.00009 0.00081 4.90875 R15 2.02754 0.00041 0.00002 -0.00004 -0.00002 2.02752 R16 2.03005 0.00054 -0.00003 0.00005 0.00001 2.03006 R17 5.26561 -0.00101 0.00059 -0.00005 0.00055 5.26616 R18 6.22463 -0.00053 0.00014 0.00045 0.00059 6.22522 R19 4.15740 -0.00224 -0.00002 0.00000 -0.00002 4.15738 R20 4.74881 -0.00117 -0.00102 -0.00009 -0.00111 4.74770 R21 4.90860 -0.00132 -0.00109 0.00032 -0.00077 4.90783 R22 5.37832 -0.00047 -0.00274 -0.00016 -0.00290 5.37542 R23 4.74698 -0.00119 0.00070 0.00014 0.00084 4.74782 R24 4.90800 -0.00137 0.00027 0.00013 0.00040 4.90840 R25 5.37338 -0.00042 0.00218 -0.00001 0.00217 5.37555 R26 4.74731 -0.00119 0.00118 -0.00010 0.00108 4.74839 R27 4.90741 -0.00134 0.00015 0.00028 0.00043 4.90785 R28 2.03333 0.00018 -0.00010 0.00008 -0.00002 2.03331 R29 2.61026 0.00064 0.00009 -0.00003 0.00006 2.61032 R30 2.61026 0.00063 0.00002 -0.00002 0.00000 2.61026 R31 2.02751 0.00039 0.00004 -0.00004 0.00000 2.02750 R32 2.03008 0.00055 -0.00003 0.00000 -0.00002 2.03005 R33 2.02752 0.00039 0.00002 -0.00005 -0.00004 2.02748 R34 2.03010 0.00053 -0.00006 -0.00001 -0.00007 2.03003 A1 2.06126 0.00006 0.00003 0.00003 0.00006 2.06132 A2 2.06125 0.00004 0.00006 -0.00004 0.00002 2.06127 A3 2.12576 0.00014 -0.00156 -0.00004 -0.00160 2.12416 A4 1.90073 0.00006 -0.00203 -0.00011 -0.00214 1.89859 A5 1.89934 0.00008 -0.00105 0.00003 -0.00102 1.89832 A6 1.51819 -0.00007 -0.00215 -0.00014 -0.00229 1.51590 A7 1.51661 -0.00006 -0.00112 0.00005 -0.00107 1.51554 A8 2.12925 -0.00021 -0.00044 0.00002 -0.00042 2.12883 A9 1.70173 -0.00010 -0.00035 0.00003 -0.00031 1.70142 A10 1.89111 -0.00010 -0.00009 0.00008 -0.00001 1.89109 A11 1.70106 -0.00005 0.00031 0.00006 0.00036 1.70142 A12 1.89129 -0.00004 -0.00020 0.00004 -0.00016 1.89113 A13 0.75211 0.00023 0.00002 0.00006 0.00008 0.75219 A14 0.75238 0.00023 0.00000 -0.00002 -0.00003 0.75235 A15 0.89672 0.00039 -0.00007 0.00002 -0.00006 0.89666 A16 1.00189 0.00037 -0.00028 -0.00001 -0.00029 1.00160 A17 1.00171 0.00038 -0.00034 0.00007 -0.00027 1.00144 A18 0.93020 0.00027 -0.00070 0.00005 -0.00065 0.92955 A19 2.09097 -0.00004 -0.00064 0.00001 -0.00063 2.09035 A20 2.09464 -0.00024 0.00038 0.00003 0.00041 2.09505 A21 2.16002 0.00043 -0.00048 -0.00014 -0.00062 2.15940 A22 2.00698 -0.00010 0.00020 -0.00005 0.00015 2.00714 A23 2.07455 0.00059 0.00051 0.00009 0.00059 2.07514 A24 1.40688 0.00023 0.00154 0.00013 0.00166 1.40854 A25 2.24031 0.00049 0.00041 0.00009 0.00050 2.24080 A26 1.48237 0.00011 0.00129 0.00013 0.00142 1.48379 A27 1.51178 0.00015 -0.00079 0.00002 -0.00077 1.51102 A28 0.82057 0.00038 -0.00010 0.00003 -0.00007 0.82050 A29 0.81143 0.00037 0.00020 -0.00003 0.00017 0.81160 A30 0.72387 0.00036 -0.00013 0.00000 -0.00014 0.72373 A31 2.09091 -0.00010 -0.00026 -0.00012 -0.00038 2.09053 A32 2.09515 -0.00016 -0.00006 0.00001 -0.00005 2.09510 A33 1.61528 0.00010 -0.00052 -0.00013 -0.00065 1.61463 A34 2.15917 0.00038 0.00000 0.00002 0.00003 2.15920 A35 2.00699 -0.00008 0.00003 0.00002 0.00006 2.00705 A36 1.11718 0.00018 0.00082 0.00006 0.00088 1.11805 A37 2.07480 0.00055 0.00079 -0.00005 0.00074 2.07554 A38 1.40839 0.00021 0.00048 0.00001 0.00048 1.40887 A39 2.24032 0.00046 0.00001 0.00015 0.00016 2.24047 A40 2.33108 0.00040 0.00040 0.00020 0.00060 2.33168 A41 1.48350 0.00012 0.00000 0.00010 0.00010 1.48359 A42 1.51020 0.00013 0.00019 0.00016 0.00034 1.51054 A43 0.82070 0.00035 -0.00010 -0.00001 -0.00011 0.82058 A44 0.81153 0.00035 0.00007 0.00001 0.00009 0.81162 A45 0.68482 0.00020 0.00004 -0.00003 0.00001 0.68483 A46 1.07953 0.00036 0.00005 -0.00004 0.00000 1.07954 A47 0.82103 0.00027 0.00021 0.00004 0.00025 0.82128 A48 0.72367 0.00036 0.00029 -0.00008 0.00021 0.72388 A49 0.75220 0.00025 0.00006 0.00001 0.00007 0.75226 A50 0.75248 0.00023 -0.00016 -0.00003 -0.00020 0.75229 A51 2.12459 0.00029 -0.00062 0.00013 -0.00049 2.12410 A52 0.89673 0.00039 -0.00004 -0.00001 -0.00005 0.89668 A53 1.00198 0.00036 -0.00032 -0.00006 -0.00039 1.00160 A54 1.89983 0.00019 -0.00113 -0.00005 -0.00118 1.89865 A55 1.70116 -0.00012 0.00002 0.00009 0.00011 1.70127 A56 1.00180 0.00038 -0.00025 0.00000 -0.00026 1.00154 A57 1.70186 -0.00011 -0.00026 -0.00007 -0.00033 1.70153 A58 0.93032 0.00029 -0.00061 -0.00006 -0.00067 0.92966 A59 1.51725 0.00006 -0.00127 -0.00005 -0.00133 1.51592 A60 1.89145 -0.00011 -0.00040 0.00003 -0.00037 1.89108 A61 1.51530 0.00008 -0.00012 0.00028 0.00016 1.51546 A62 1.89132 -0.00011 -0.00008 -0.00005 -0.00012 1.89120 A63 2.06140 0.00007 0.00026 -0.00013 0.00013 2.06153 A64 2.06069 0.00006 0.00029 0.00015 0.00044 2.06113 A65 2.12941 -0.00022 -0.00069 0.00002 -0.00066 2.12875 A66 0.82061 0.00040 -0.00010 0.00001 -0.00008 0.82052 A67 0.81139 0.00039 0.00017 0.00002 0.00018 0.81157 A68 2.24023 0.00053 0.00064 0.00009 0.00073 2.24096 A69 0.72387 0.00036 -0.00003 -0.00003 -0.00007 0.72380 A70 2.07482 0.00059 0.00064 -0.00004 0.00060 2.07542 A71 1.48227 0.00012 0.00158 0.00011 0.00169 1.48396 A72 2.15986 0.00046 -0.00053 -0.00004 -0.00057 2.15929 A73 1.40714 0.00023 0.00156 0.00004 0.00159 1.40874 A74 1.51175 0.00017 -0.00058 0.00001 -0.00057 1.51118 A75 2.09080 -0.00010 -0.00071 0.00011 -0.00060 2.09020 A76 2.09470 -0.00023 0.00056 -0.00012 0.00043 2.09514 A77 2.00708 -0.00007 -0.00004 0.00002 -0.00001 2.00707 A78 0.82075 0.00039 -0.00009 -0.00006 -0.00015 0.82060 A79 0.81170 0.00040 0.00001 -0.00003 -0.00002 0.81168 A80 2.24094 0.00051 -0.00057 0.00016 -0.00041 2.24054 A81 0.72390 0.00036 -0.00009 -0.00001 -0.00010 0.72380 A82 2.07582 0.00058 -0.00070 -0.00004 -0.00074 2.07509 A83 1.48396 0.00012 -0.00058 0.00021 -0.00038 1.48359 A84 2.15920 0.00049 0.00025 -0.00005 0.00021 2.15941 A85 1.40917 0.00024 -0.00056 -0.00006 -0.00062 1.40855 A86 1.51076 0.00014 -0.00041 0.00018 -0.00022 1.51054 A87 2.09093 -0.00013 -0.00042 -0.00004 -0.00046 2.09047 A88 2.09460 -0.00023 0.00027 0.00015 0.00042 2.09502 A89 2.00691 -0.00004 0.00053 -0.00018 0.00036 2.00726 D1 -2.92307 0.00040 -0.00265 -0.00011 -0.00276 -2.92583 D2 -0.24791 -0.00055 -0.00275 -0.00014 -0.00289 -0.25080 D3 1.63200 -0.00018 -0.00396 -0.00019 -0.00415 1.62784 D4 0.49040 0.00086 -0.00117 -0.00014 -0.00131 0.48909 D5 -3.11762 -0.00008 -0.00127 -0.00017 -0.00145 -3.11907 D6 -1.23772 0.00028 -0.00248 -0.00023 -0.00271 -1.24043 D7 1.33453 0.00035 -0.00117 -0.00017 -0.00135 1.33318 D8 -2.27349 -0.00059 -0.00128 -0.00020 -0.00148 -2.27497 D9 -0.39359 -0.00023 -0.00248 -0.00026 -0.00274 -0.39633 D10 1.67662 0.00050 -0.00127 -0.00022 -0.00149 1.67513 D11 -1.93140 -0.00045 -0.00137 -0.00025 -0.00162 -1.93302 D12 -0.05150 -0.00008 -0.00257 -0.00031 -0.00288 -0.05438 D13 2.92500 -0.00037 0.00081 -0.00001 0.00080 2.92580 D14 0.24873 0.00047 0.00149 0.00019 0.00168 0.25041 D15 -2.28806 -0.00007 0.00152 0.00002 0.00153 -2.28652 D16 -1.62862 0.00011 0.00127 -0.00007 0.00120 -1.62742 D17 -0.48847 -0.00083 -0.00068 0.00004 -0.00064 -0.48911 D18 3.11845 0.00001 0.00001 0.00023 0.00024 3.11869 D19 0.58166 -0.00053 0.00003 0.00006 0.00009 0.58175 D20 1.24110 -0.00035 -0.00021 -0.00003 -0.00024 1.24086 D21 -1.33139 -0.00031 -0.00141 -0.00012 -0.00153 -1.33292 D22 2.27554 0.00053 -0.00072 0.00007 -0.00065 2.27488 D23 -0.26125 -0.00001 -0.00070 -0.00010 -0.00080 -0.26205 D24 0.39818 0.00017 -0.00095 -0.00018 -0.00113 0.39705 D25 -1.67271 -0.00045 -0.00187 -0.00016 -0.00203 -1.67474 D26 1.93422 0.00039 -0.00119 0.00003 -0.00115 1.93306 D27 -0.60257 -0.00015 -0.00116 -0.00014 -0.00130 -0.60387 D28 0.05687 0.00002 -0.00141 -0.00022 -0.00163 0.05523 D29 -2.42563 0.00004 -0.00043 -0.00005 -0.00048 -2.42610 D30 2.42542 -0.00002 0.00052 0.00003 0.00056 2.42598 D31 3.13925 0.00001 0.00132 0.00038 0.00170 3.14095 D32 -1.70779 0.00005 -0.00237 -0.00018 -0.00255 -1.71034 D33 -3.13993 0.00000 -0.00142 -0.00010 -0.00152 -3.14145 D34 -2.42610 0.00002 -0.00062 0.00025 -0.00037 -2.42647 D35 -3.13991 0.00001 -0.00114 -0.00023 -0.00137 -3.14127 D36 1.71114 -0.00004 -0.00019 -0.00015 -0.00034 1.71080 D37 2.42497 -0.00002 0.00061 0.00020 0.00081 2.42578 D38 -2.46477 0.00000 -0.00172 -0.00009 -0.00181 -2.46657 D39 -1.44959 0.00011 -0.00180 -0.00015 -0.00195 -1.45154 D40 -1.99485 0.00000 0.00168 0.00004 0.00172 -1.99313 D41 1.66885 -0.00004 -0.00116 -0.00003 -0.00120 1.66765 D42 2.68403 0.00007 -0.00124 -0.00010 -0.00134 2.68269 D43 2.13877 -0.00004 0.00223 0.00009 0.00233 2.14109 D44 2.08394 -0.00013 -0.00187 -0.00022 -0.00209 2.08185 D45 3.09911 -0.00002 -0.00195 -0.00028 -0.00223 3.09688 D46 2.55385 -0.00013 0.00153 -0.00009 0.00144 2.55529 D47 2.53863 -0.00008 -0.00166 -0.00024 -0.00190 2.53673 D48 -2.72938 0.00004 -0.00174 -0.00030 -0.00204 -2.73142 D49 3.00855 -0.00008 0.00174 -0.00011 0.00163 3.01017 D50 2.46574 0.00000 0.00078 0.00000 0.00078 2.46652 D51 1.45076 -0.00012 0.00086 -0.00003 0.00084 1.45159 D52 1.99138 0.00001 0.00130 -0.00001 0.00129 1.99267 D53 -1.66805 0.00005 0.00024 0.00006 0.00031 -1.66775 D54 -2.68304 -0.00007 0.00033 0.00003 0.00036 -2.68268 D55 -2.14241 0.00005 0.00076 0.00005 0.00081 -2.14160 D56 -2.08012 0.00011 -0.00108 -0.00016 -0.00124 -2.08136 D57 -3.09511 -0.00001 -0.00099 -0.00019 -0.00119 -3.09629 D58 -2.55448 0.00012 -0.00056 -0.00017 -0.00073 -2.55521 D59 -2.53462 0.00006 -0.00142 -0.00016 -0.00158 -2.53620 D60 2.73358 -0.00005 -0.00133 -0.00019 -0.00152 2.73205 D61 -3.00898 0.00007 -0.00090 -0.00017 -0.00107 -3.01006 D62 2.55390 -0.00014 0.00119 0.00006 0.00126 2.55516 D63 3.00867 -0.00010 0.00121 0.00009 0.00129 3.00997 D64 -1.99570 0.00006 0.00175 0.00046 0.00221 -1.99350 D65 2.13883 -0.00002 0.00184 0.00026 0.00211 2.14094 D66 2.08398 -0.00015 -0.00191 -0.00021 -0.00213 2.08185 D67 2.53875 -0.00011 -0.00190 -0.00019 -0.00209 2.53666 D68 -2.46562 0.00005 -0.00136 0.00018 -0.00118 -2.46680 D69 1.66891 -0.00003 -0.00126 -0.00001 -0.00128 1.66763 D70 3.09916 -0.00001 -0.00216 -0.00022 -0.00238 3.09678 D71 -2.72925 0.00003 -0.00215 -0.00020 -0.00234 -2.73160 D72 -1.45044 0.00019 -0.00160 0.00017 -0.00143 -1.45187 D73 2.68409 0.00011 -0.00151 -0.00002 -0.00153 2.68256 D74 -2.01594 -0.00015 -0.00230 -0.00009 -0.00239 -2.01833 D75 -2.55508 0.00008 0.00000 -0.00006 -0.00006 -2.55514 D76 -3.00959 0.00004 -0.00032 -0.00007 -0.00039 -3.00997 D77 -2.14301 0.00000 0.00138 0.00014 0.00153 -2.14148 D78 -2.08045 0.00013 -0.00040 -0.00026 -0.00066 -2.08111 D79 -2.53496 0.00009 -0.00072 -0.00027 -0.00099 -2.53595 D80 -1.66838 0.00005 0.00099 -0.00006 0.00093 -1.66745 D81 -3.09523 -0.00003 -0.00084 -0.00015 -0.00099 -3.09621 D82 2.73345 -0.00007 -0.00116 -0.00016 -0.00132 2.73213 D83 -2.68316 -0.00011 0.00055 0.00005 0.00060 -2.68256 D84 2.01891 0.00012 -0.00009 -0.00016 -0.00024 2.01867 D85 -0.94934 0.00040 0.00198 0.00020 0.00218 -0.94716 D86 0.94651 -0.00041 0.00001 0.00013 0.00014 0.94664 D87 -0.39355 -0.00020 -0.00242 -0.00032 -0.00273 -0.39628 D88 1.33469 0.00036 -0.00116 -0.00021 -0.00138 1.33331 D89 -2.27334 -0.00062 -0.00163 -0.00019 -0.00182 -2.27516 D90 -0.05138 -0.00007 -0.00267 -0.00034 -0.00301 -0.05439 D91 1.67687 0.00050 -0.00142 -0.00024 -0.00166 1.67521 D92 -1.93117 -0.00049 -0.00189 -0.00021 -0.00210 -1.93326 D93 1.63071 -0.00001 -0.00275 -0.00008 -0.00283 1.62788 D94 -2.92423 0.00055 -0.00150 0.00002 -0.00148 -2.92571 D95 -0.24908 -0.00043 -0.00196 0.00004 -0.00192 -0.25100 D96 -1.23781 0.00039 -0.00223 -0.00028 -0.00251 -1.24031 D97 0.49043 0.00096 -0.00098 -0.00018 -0.00115 0.48928 D98 -3.11760 -0.00002 -0.00144 -0.00015 -0.00159 -3.11919 D99 0.39833 0.00018 -0.00090 -0.00029 -0.00119 0.39714 D100 -1.33237 -0.00038 0.00002 -0.00015 -0.00013 -1.33249 D101 2.27605 0.00060 -0.00105 0.00007 -0.00098 2.27507 D102 0.05700 0.00005 -0.00131 -0.00035 -0.00165 0.05535 D103 -1.67370 -0.00052 -0.00039 -0.00020 -0.00059 -1.67429 D104 1.93471 0.00046 -0.00145 0.00002 -0.00144 1.93328 D105 -1.62723 0.00001 0.00033 -0.00035 -0.00002 -1.62725 D106 2.92526 -0.00056 0.00125 -0.00021 0.00105 2.92630 D107 0.25049 0.00042 0.00019 0.00001 0.00019 0.25068 D108 1.24140 -0.00039 -0.00019 -0.00020 -0.00039 1.24100 D109 -0.48930 -0.00096 0.00072 -0.00005 0.00067 -0.48863 D110 3.11911 0.00002 -0.00034 0.00016 -0.00018 3.11893 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004444 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-5.013913D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280209 0.161248 0.174406 2 1 0 -1.929721 -0.786248 -0.195934 3 6 0 -1.966697 1.297623 -0.545615 4 6 0 -3.265727 0.157288 1.142227 5 1 0 -2.124252 2.265052 -0.109300 6 1 0 -1.208583 1.260441 -1.305813 7 1 0 -3.495553 1.061303 1.672404 8 1 0 -3.498548 -0.749559 1.668975 9 6 0 -4.732541 1.417538 -0.864287 10 1 0 -5.083290 2.364758 -0.493495 11 6 0 -3.746984 1.421876 -1.832126 12 6 0 -5.045808 0.280919 -0.144622 13 1 0 -3.517382 0.517894 -2.362439 14 1 0 -3.514580 2.328756 -2.358993 15 1 0 -4.887716 -0.686414 -0.580952 16 1 0 -5.803833 0.317778 0.615671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381329 2.113330 0.000000 4 C 1.381281 2.113254 2.415917 0.000000 5 H 2.128568 3.058722 1.072899 2.704062 0.000000 6 H 2.132524 2.437377 1.074254 3.382556 1.810894 7 H 2.128652 3.058752 2.704229 1.072917 2.550283 8 H 2.132524 2.437304 3.382593 1.074263 3.760164 9 C 2.944670 3.627557 2.786724 2.786732 2.844549 10 H 3.627508 4.467927 3.294639 3.294244 2.985541 11 C 2.786895 3.294750 2.199994 3.267655 2.512436 12 C 2.786510 3.294158 3.267325 2.199989 3.531787 13 H 2.844886 2.985832 2.512659 3.532145 3.173328 14 H 3.555260 4.110212 2.597598 4.127437 2.645409 15 H 2.843975 2.984617 3.531290 2.512375 4.070668 16 H 3.554594 4.109296 4.127020 2.597114 4.225727 6 7 8 9 10 6 H 0.000000 7 H 3.760275 0.000000 8 H 4.258334 1.810868 0.000000 9 C 3.554984 2.844616 3.554781 0.000000 10 H 4.110077 2.985133 4.109338 1.075981 0.000000 11 C 2.597412 3.531991 4.127295 1.381324 2.113451 12 C 4.127000 2.512742 2.597120 1.381289 2.113174 13 H 2.645447 4.071330 4.226002 2.128481 3.058746 14 H 2.751019 4.225986 5.069596 2.132579 2.437668 15 H 4.225127 3.173365 2.644985 2.128608 3.058684 16 H 5.069225 2.645311 2.750090 2.132467 2.437121 11 12 13 14 15 11 C 0.000000 12 C 2.415864 0.000000 13 H 1.072909 2.703878 0.000000 14 H 1.074258 3.382564 1.810868 0.000000 15 H 2.703996 1.072898 2.549876 3.760077 0.000000 16 H 3.382510 1.074246 3.759925 4.258325 1.810960 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 -1.440436 0.000780 0.304771 2 1 0 -1.804172 0.000844 1.317410 3 6 0 -1.069583 1.208603 -0.253532 4 6 0 -1.071106 -1.207314 -0.253836 5 1 0 -0.894387 1.275719 -1.309901 6 1 0 -1.356623 2.129910 0.218508 7 1 0 -0.895968 -1.274564 -1.310224 8 1 0 -1.358976 -2.128424 0.218106 9 6 0 1.440447 -0.000923 -0.304815 10 1 0 1.804117 -0.001572 -1.317474 11 6 0 1.071189 1.207384 0.253485 12 6 0 1.069492 -1.208480 0.253896 13 1 0 0.896313 1.274623 1.309909 14 1 0 1.359474 2.128367 -0.218439 15 1 0 0.893877 -1.275251 1.310215 16 1 0 1.356329 -2.129957 -0.217919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619692 3.6637857 2.3300856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7220138577 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) = -231.615185622 A.U. after 8 cycles Convg = 0.8217D-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 0.000013909 0.000016274 0.000009961 2 1 -0.000022265 -0.000001404 -0.000023245 3 6 -0.009148524 0.000641605 -0.006616343 4 6 -0.009149210 0.000617896 -0.006594420 5 1 -0.000001089 0.000005458 0.000001354 6 1 0.000012180 -0.000000514 0.000012353 7 1 -0.000002765 0.000002328 -0.000024434 8 1 0.000032983 0.000003827 0.000010195 9 6 -0.000015096 -0.000029952 0.000010125 10 1 0.000031347 0.000016446 -0.000002860 11 6 0.009138318 -0.000649022 0.006602057 12 6 0.009138152 -0.000613019 0.006627145 13 1 0.000018237 -0.000001147 0.000005730 14 1 -0.000008795 0.000002282 0.000006892 15 1 -0.000011190 -0.000000575 -0.000005867 16 1 -0.000026192 -0.000010484 -0.000018643 ------------------------------------------------------------------- Cartesian Forces: Max 0.009149210 RMS 0.003262110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002312440 RMS 0.000469499 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.18D-06 DEPred=-5.01D-07 R= 2.35D+00 SS= 1.41D+00 RLast= 1.87D-02 DXNew= 2.4000D+00 5.6240D-02 Trust test= 2.35D+00 RLast= 1.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00728 0.00932 0.01403 0.01897 Eigenvalues --- 0.02364 0.02671 0.03261 0.03654 0.04035 Eigenvalues --- 0.04083 0.04344 0.04696 0.04904 0.05206 Eigenvalues --- 0.05402 0.05857 0.06019 0.06269 0.06681 Eigenvalues --- 0.06918 0.07492 0.09342 0.09558 0.09748 Eigenvalues --- 0.10142 0.24586 0.25575 0.25904 0.26190 Eigenvalues --- 0.26642 0.27595 0.28494 0.29190 0.30140 Eigenvalues --- 0.32030 0.32214 0.33405 0.35760 0.36584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.63404188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53161 -1.10629 0.91042 -0.38732 0.05158 Iteration 1 RMS(Cart)= 0.00010317 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R2 2.61033 0.00068 -0.00002 0.00001 -0.00001 2.61032 R3 2.61024 0.00064 -0.00003 0.00003 0.00000 2.61025 R4 5.56462 -0.00054 -0.00013 -0.00001 -0.00014 5.56448 R5 5.26647 -0.00117 -0.00022 -0.00006 -0.00028 5.26619 R6 5.26574 -0.00121 0.00002 0.00006 0.00009 5.26583 R7 5.37606 -0.00054 -0.00034 -0.00019 -0.00053 5.37553 R8 5.37433 -0.00059 -0.00013 0.00019 0.00006 5.37439 R9 2.02749 0.00041 0.00000 0.00001 0.00001 2.02749 R10 2.03005 0.00057 0.00000 0.00000 -0.00001 2.03004 R11 5.26614 -0.00115 -0.00009 0.00001 -0.00008 5.26606 R12 4.15739 -0.00231 0.00000 0.00000 0.00000 4.15739 R13 4.74824 -0.00120 0.00006 -0.00010 -0.00004 4.74819 R14 4.90875 -0.00135 0.00007 -0.00001 0.00006 4.90881 R15 2.02752 0.00042 -0.00002 0.00000 -0.00002 2.02750 R16 2.03006 0.00054 0.00000 -0.00001 -0.00001 2.03005 R17 5.26616 -0.00101 -0.00013 0.00003 -0.00010 5.26606 R18 6.22522 -0.00052 -0.00003 0.00002 -0.00001 6.22521 R19 4.15738 -0.00224 0.00000 0.00000 0.00000 4.15738 R20 4.74770 -0.00116 -0.00003 0.00001 -0.00002 4.74768 R21 4.90783 -0.00130 0.00004 0.00018 0.00023 4.90806 R22 5.37542 -0.00045 -0.00032 0.00004 -0.00028 5.37514 R23 4.74782 -0.00120 0.00007 0.00003 0.00010 4.74792 R24 4.90840 -0.00137 0.00014 0.00005 0.00020 4.90859 R25 5.37555 -0.00042 -0.00016 -0.00001 -0.00016 5.37538 R26 4.74839 -0.00120 0.00005 -0.00011 -0.00006 4.74833 R27 4.90785 -0.00135 0.00017 0.00009 0.00026 4.90810 R28 2.03331 0.00018 0.00002 -0.00002 0.00000 2.03331 R29 2.61032 0.00063 0.00000 0.00000 0.00000 2.61033 R30 2.61026 0.00063 -0.00002 0.00000 -0.00002 2.61023 R31 2.02750 0.00041 -0.00001 0.00001 -0.00001 2.02750 R32 2.03005 0.00055 0.00000 0.00000 -0.00001 2.03005 R33 2.02748 0.00040 -0.00001 0.00002 0.00001 2.02749 R34 2.03003 0.00053 -0.00002 0.00002 0.00000 2.03003 A1 2.06132 0.00006 0.00005 -0.00004 0.00001 2.06133 A2 2.06127 0.00004 -0.00003 0.00003 0.00000 2.06127 A3 2.12416 0.00015 -0.00017 -0.00006 -0.00024 2.12393 A4 1.89859 0.00008 -0.00020 -0.00009 -0.00029 1.89830 A5 1.89832 0.00009 -0.00015 0.00000 -0.00016 1.89817 A6 1.51590 -0.00005 -0.00022 -0.00010 -0.00032 1.51558 A7 1.51554 -0.00004 -0.00016 0.00000 -0.00016 1.51538 A8 2.12883 -0.00021 -0.00005 0.00000 -0.00005 2.12878 A9 1.70142 -0.00011 0.00001 0.00000 0.00002 1.70144 A10 1.89109 -0.00009 0.00000 0.00004 0.00004 1.89114 A11 1.70142 -0.00005 0.00001 0.00001 0.00002 1.70145 A12 1.89113 -0.00004 -0.00001 0.00003 0.00002 1.89115 A13 0.75219 0.00024 0.00003 0.00002 0.00006 0.75225 A14 0.75235 0.00023 -0.00002 0.00000 -0.00002 0.75233 A15 0.89666 0.00039 0.00000 0.00001 0.00001 0.89667 A16 1.00160 0.00037 -0.00006 0.00003 -0.00004 1.00156 A17 1.00144 0.00038 0.00000 0.00004 0.00004 1.00148 A18 0.92955 0.00028 -0.00008 0.00006 -0.00002 0.92953 A19 2.09035 -0.00002 -0.00011 0.00005 -0.00005 2.09029 A20 2.09505 -0.00024 0.00003 0.00000 0.00002 2.09507 A21 2.15940 0.00043 -0.00011 -0.00003 -0.00014 2.15926 A22 2.00714 -0.00012 0.00007 -0.00006 0.00002 2.00715 A23 2.07514 0.00059 0.00005 0.00003 0.00008 2.07522 A24 1.40854 0.00021 0.00013 0.00001 0.00014 1.40868 A25 2.24080 0.00048 0.00011 0.00003 0.00014 2.24094 A26 1.48379 0.00010 0.00016 0.00003 0.00019 1.48399 A27 1.51102 0.00015 0.00003 0.00001 0.00004 1.51106 A28 0.82050 0.00038 0.00001 0.00002 0.00003 0.82052 A29 0.81160 0.00037 -0.00001 0.00000 -0.00001 0.81159 A30 0.72373 0.00036 0.00000 0.00001 0.00000 0.72373 A31 2.09053 -0.00008 -0.00012 -0.00001 -0.00013 2.09040 A32 2.09510 -0.00016 -0.00004 0.00003 -0.00001 2.09509 A33 1.61463 0.00010 -0.00006 -0.00004 -0.00010 1.61453 A34 2.15920 0.00039 0.00001 0.00000 0.00001 2.15921 A35 2.00705 -0.00009 0.00010 -0.00003 0.00007 2.00712 A36 1.11805 0.00018 -0.00001 -0.00002 -0.00003 1.11802 A37 2.07554 0.00054 0.00005 -0.00007 -0.00002 2.07552 A38 1.40887 0.00019 0.00011 -0.00006 0.00005 1.40892 A39 2.24047 0.00045 0.00011 0.00005 0.00016 2.24063 A40 2.33168 0.00039 0.00018 0.00006 0.00023 2.33192 A41 1.48359 0.00011 0.00014 0.00002 0.00016 1.48375 A42 1.51054 0.00013 0.00006 0.00006 0.00013 1.51066 A43 0.82058 0.00035 -0.00003 0.00001 -0.00002 0.82056 A44 0.81162 0.00035 0.00003 -0.00001 0.00002 0.81164 A45 0.68483 0.00019 0.00006 -0.00001 0.00004 0.68487 A46 1.07954 0.00036 0.00001 0.00000 0.00001 1.07955 A47 0.82128 0.00026 0.00011 -0.00001 0.00011 0.82139 A48 0.72388 0.00035 0.00000 -0.00003 -0.00003 0.72386 A49 0.75226 0.00026 0.00000 0.00001 0.00002 0.75228 A50 0.75229 0.00023 -0.00002 0.00001 -0.00001 0.75228 A51 2.12410 0.00030 -0.00005 -0.00003 -0.00008 2.12401 A52 0.89668 0.00038 0.00000 0.00000 0.00000 0.89668 A53 1.00160 0.00037 -0.00006 0.00000 -0.00006 1.00154 A54 1.89865 0.00020 -0.00018 -0.00006 -0.00025 1.89840 A55 1.70127 -0.00012 0.00006 0.00003 0.00009 1.70136 A56 1.00154 0.00039 -0.00004 0.00002 -0.00002 1.00152 A57 1.70153 -0.00011 -0.00003 -0.00002 -0.00005 1.70148 A58 0.92966 0.00030 -0.00011 0.00002 -0.00010 0.92956 A59 1.51592 0.00007 -0.00020 -0.00006 -0.00026 1.51566 A60 1.89108 -0.00010 0.00001 0.00001 0.00003 1.89111 A61 1.51546 0.00008 0.00005 0.00000 0.00004 1.51551 A62 1.89120 -0.00010 -0.00003 -0.00001 -0.00004 1.89116 A63 2.06153 0.00007 -0.00012 -0.00003 -0.00016 2.06137 A64 2.06113 0.00005 0.00018 -0.00002 0.00017 2.06130 A65 2.12875 -0.00022 -0.00006 0.00004 -0.00002 2.12873 A66 0.82052 0.00041 -0.00001 0.00002 0.00001 0.82053 A67 0.81157 0.00039 0.00001 0.00000 0.00002 0.81159 A68 2.24096 0.00052 0.00007 0.00001 0.00008 2.24104 A69 0.72380 0.00036 0.00000 -0.00002 -0.00002 0.72378 A70 2.07542 0.00058 0.00004 -0.00006 -0.00002 2.07540 A71 1.48396 0.00010 0.00014 -0.00001 0.00013 1.48408 A72 2.15929 0.00046 -0.00006 0.00000 -0.00006 2.15922 A73 1.40874 0.00022 0.00012 -0.00004 0.00008 1.40882 A74 1.51118 0.00017 0.00000 -0.00002 -0.00002 1.51116 A75 2.09020 -0.00008 0.00001 0.00004 0.00006 2.09025 A76 2.09514 -0.00023 -0.00007 -0.00001 -0.00008 2.09506 A77 2.00707 -0.00008 0.00005 -0.00001 0.00004 2.00711 A78 0.82060 0.00039 -0.00005 0.00001 -0.00004 0.82056 A79 0.81168 0.00040 -0.00003 0.00000 -0.00003 0.81165 A80 2.24054 0.00051 0.00002 0.00010 0.00012 2.24066 A81 0.72380 0.00036 0.00000 -0.00001 -0.00001 0.72379 A82 2.07509 0.00058 -0.00001 0.00001 -0.00001 2.07508 A83 1.48359 0.00011 0.00011 0.00007 0.00018 1.48377 A84 2.15941 0.00049 -0.00008 0.00000 -0.00008 2.15933 A85 1.40855 0.00023 0.00005 -0.00002 0.00002 1.40858 A86 1.51054 0.00015 0.00001 0.00011 0.00011 1.51065 A87 2.09047 -0.00012 -0.00016 0.00004 -0.00012 2.09036 A88 2.09502 -0.00023 0.00013 0.00000 0.00013 2.09515 A89 2.00726 -0.00006 0.00004 -0.00010 -0.00005 2.00721 D1 -2.92583 0.00042 -0.00032 -0.00007 -0.00039 -2.92622 D2 -0.25080 -0.00052 -0.00032 -0.00010 -0.00042 -0.25122 D3 1.62784 -0.00017 -0.00034 -0.00011 -0.00045 1.62739 D4 0.48909 0.00087 -0.00018 -0.00003 -0.00021 0.48887 D5 -3.11907 -0.00007 -0.00019 -0.00006 -0.00024 -3.11931 D6 -1.24043 0.00029 -0.00021 -0.00007 -0.00027 -1.24070 D7 1.33318 0.00035 -0.00016 -0.00005 -0.00021 1.33297 D8 -2.27497 -0.00059 -0.00017 -0.00008 -0.00024 -2.27522 D9 -0.39633 -0.00023 -0.00019 -0.00009 -0.00027 -0.39660 D10 1.67513 0.00050 -0.00015 -0.00008 -0.00023 1.67490 D11 -1.93302 -0.00044 -0.00015 -0.00011 -0.00026 -1.93328 D12 -0.05438 -0.00008 -0.00017 -0.00011 -0.00029 -0.05467 D13 2.92580 -0.00038 0.00018 0.00010 0.00028 2.92608 D14 0.25041 0.00045 0.00031 0.00013 0.00044 0.25086 D15 -2.28652 -0.00008 0.00015 0.00006 0.00022 -2.28631 D16 -1.62742 0.00010 0.00024 0.00001 0.00026 -1.62716 D17 -0.48911 -0.00083 0.00005 0.00005 0.00011 -0.48900 D18 3.11869 0.00001 0.00019 0.00008 0.00027 3.11896 D19 0.58175 -0.00053 0.00003 0.00001 0.00004 0.58179 D20 1.24086 -0.00035 0.00012 -0.00004 0.00008 1.24094 D21 -1.33292 -0.00030 -0.00006 0.00002 -0.00005 -1.33296 D22 2.27488 0.00053 0.00007 0.00004 0.00011 2.27500 D23 -0.26205 0.00000 -0.00009 -0.00002 -0.00011 -0.26217 D24 0.39705 0.00017 0.00000 -0.00008 -0.00008 0.39698 D25 -1.67474 -0.00045 -0.00010 0.00001 -0.00009 -1.67482 D26 1.93306 0.00038 0.00004 0.00004 0.00007 1.93314 D27 -0.60387 -0.00015 -0.00012 -0.00003 -0.00015 -0.60403 D28 0.05523 0.00002 -0.00003 -0.00008 -0.00012 0.05512 D29 -2.42610 0.00004 -0.00014 0.00006 -0.00008 -2.42618 D30 2.42598 -0.00002 0.00005 0.00005 0.00010 2.42607 D31 3.14095 0.00000 0.00026 0.00013 0.00038 3.14134 D32 -1.71034 0.00006 -0.00023 -0.00001 -0.00024 -1.71058 D33 -3.14145 0.00000 -0.00005 -0.00002 -0.00007 -3.14151 D34 -2.42647 0.00002 0.00016 0.00006 0.00022 -2.42625 D35 -3.14127 0.00001 -0.00008 -0.00009 -0.00017 -3.14144 D36 1.71080 -0.00005 0.00011 -0.00010 0.00000 1.71081 D37 2.42578 -0.00003 0.00031 -0.00002 0.00029 2.42607 D38 -2.46657 0.00001 -0.00025 0.00002 -0.00023 -2.46681 D39 -1.45154 0.00012 -0.00025 -0.00003 -0.00028 -1.45182 D40 -1.99313 0.00000 -0.00004 0.00004 0.00000 -1.99313 D41 1.66765 -0.00003 -0.00015 0.00001 -0.00014 1.66751 D42 2.68269 0.00008 -0.00015 -0.00003 -0.00018 2.68250 D43 2.14109 -0.00005 0.00006 0.00004 0.00010 2.14119 D44 2.08185 -0.00013 -0.00020 -0.00005 -0.00025 2.08160 D45 3.09688 -0.00002 -0.00020 -0.00009 -0.00029 3.09659 D46 2.55529 -0.00014 0.00001 -0.00002 -0.00001 2.55528 D47 2.53673 -0.00007 -0.00016 -0.00007 -0.00023 2.53651 D48 -2.73142 0.00004 -0.00016 -0.00011 -0.00027 -2.73169 D49 3.01017 -0.00008 0.00004 -0.00004 0.00001 3.01018 D50 2.46652 -0.00001 0.00013 0.00006 0.00019 2.46671 D51 1.45159 -0.00012 0.00009 0.00008 0.00016 1.45176 D52 1.99267 0.00000 -0.00005 0.00012 0.00007 1.99274 D53 -1.66775 0.00005 0.00013 0.00002 0.00015 -1.66760 D54 -2.68268 -0.00007 0.00009 0.00003 0.00012 -2.68255 D55 -2.14160 0.00005 -0.00004 0.00007 0.00003 -2.14157 D56 -2.08136 0.00011 -0.00001 -0.00005 -0.00006 -2.08142 D57 -3.09629 0.00000 -0.00005 -0.00003 -0.00009 -3.09638 D58 -2.55521 0.00012 -0.00019 0.00001 -0.00018 -2.55540 D59 -2.53620 0.00006 -0.00004 -0.00005 -0.00009 -2.53629 D60 2.73205 -0.00005 -0.00008 -0.00003 -0.00011 2.73194 D61 -3.01006 0.00007 -0.00022 0.00001 -0.00020 -3.01026 D62 2.55516 -0.00014 0.00010 0.00001 0.00012 2.55527 D63 3.00997 -0.00010 0.00014 0.00001 0.00015 3.01012 D64 -1.99350 0.00005 0.00031 0.00006 0.00037 -1.99312 D65 2.14094 -0.00002 0.00014 0.00009 0.00024 2.14117 D66 2.08185 -0.00014 -0.00017 -0.00005 -0.00022 2.08163 D67 2.53666 -0.00010 -0.00013 -0.00005 -0.00018 2.53648 D68 -2.46680 0.00005 0.00004 0.00000 0.00004 -2.46676 D69 1.66763 -0.00002 -0.00013 0.00003 -0.00010 1.66753 D70 3.09678 -0.00001 -0.00017 -0.00005 -0.00022 3.09656 D71 -2.73160 0.00004 -0.00013 -0.00005 -0.00018 -2.73177 D72 -1.45187 0.00019 0.00004 0.00000 0.00004 -1.45183 D73 2.68256 0.00011 -0.00013 0.00003 -0.00010 2.68246 D74 -2.01833 -0.00013 -0.00014 -0.00001 -0.00015 -2.01848 D75 -2.55514 0.00007 -0.00003 -0.00005 -0.00008 -2.55522 D76 -3.00997 0.00003 -0.00007 -0.00004 -0.00011 -3.01009 D77 -2.14148 -0.00001 0.00012 -0.00001 0.00010 -2.14138 D78 -2.08111 0.00012 0.00000 -0.00012 -0.00012 -2.08124 D79 -2.53595 0.00009 -0.00004 -0.00011 -0.00016 -2.53611 D80 -1.66745 0.00004 0.00014 -0.00008 0.00006 -1.66739 D81 -3.09621 -0.00003 -0.00001 -0.00008 -0.00008 -3.09630 D82 2.73213 -0.00007 -0.00005 -0.00007 -0.00011 2.73202 D83 -2.68256 -0.00011 0.00014 -0.00004 0.00010 -2.68245 D84 2.01867 0.00010 0.00014 -0.00012 0.00002 2.01869 D85 -0.94716 0.00038 0.00024 0.00001 0.00026 -0.94690 D86 0.94664 -0.00040 -0.00006 0.00008 0.00002 0.94666 D87 -0.39628 -0.00020 -0.00025 -0.00007 -0.00032 -0.39660 D88 1.33331 0.00036 -0.00012 -0.00009 -0.00021 1.33310 D89 -2.27516 -0.00061 -0.00013 -0.00004 -0.00017 -2.27532 D90 -0.05439 -0.00006 -0.00024 -0.00008 -0.00032 -0.05471 D91 1.67521 0.00050 -0.00011 -0.00010 -0.00022 1.67499 D92 -1.93326 -0.00048 -0.00012 -0.00004 -0.00017 -1.93343 D93 1.62788 0.00000 -0.00026 -0.00009 -0.00035 1.62753 D94 -2.92571 0.00056 -0.00013 -0.00012 -0.00025 -2.92596 D95 -0.25100 -0.00042 -0.00014 -0.00006 -0.00020 -0.25119 D96 -1.24031 0.00040 -0.00030 -0.00003 -0.00033 -1.24065 D97 0.48928 0.00096 -0.00017 -0.00006 -0.00023 0.48905 D98 -3.11919 -0.00002 -0.00018 0.00000 -0.00018 -3.11937 D99 0.39714 0.00018 -0.00007 -0.00010 -0.00017 0.39697 D100 -1.33249 -0.00039 0.00004 -0.00010 -0.00005 -1.33255 D101 2.27507 0.00060 -0.00001 0.00006 0.00004 2.27511 D102 0.05535 0.00005 -0.00012 -0.00011 -0.00023 0.05512 D103 -1.67429 -0.00053 -0.00001 -0.00011 -0.00012 -1.67440 D104 1.93328 0.00047 -0.00007 0.00005 -0.00002 1.93326 D105 -1.62725 0.00000 0.00003 -0.00003 0.00001 -1.62724 D106 2.92630 -0.00057 0.00015 -0.00003 0.00012 2.92642 D107 0.25068 0.00042 0.00009 0.00013 0.00022 0.25090 D108 1.24100 -0.00040 0.00003 -0.00009 -0.00006 1.24094 D109 -0.48863 -0.00097 0.00015 -0.00009 0.00005 -0.48858 D110 3.11893 0.00002 0.00009 0.00006 0.00015 3.11908 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-3.002620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0007 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.9447 -DE/DX = -0.0005 ! ! R5 R(1,11) 2.7869 -DE/DX = -0.0012 ! ! R6 R(1,12) 2.7865 -DE/DX = -0.0012 ! ! R7 R(1,13) 2.8449 -DE/DX = -0.0005 ! ! R8 R(1,15) 2.844 -DE/DX = -0.0006 ! ! R9 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R10 R(3,6) 1.0743 -DE/DX = 0.0006 ! ! R11 R(3,9) 2.7867 -DE/DX = -0.0011 ! ! R12 R(3,11) 2.2 -DE/DX = -0.0023 ! ! R13 R(3,13) 2.5127 -DE/DX = -0.0012 ! ! R14 R(3,14) 2.5976 -DE/DX = -0.0013 ! ! R15 R(4,7) 1.0729 -DE/DX = 0.0004 ! ! R16 R(4,8) 1.0743 -DE/DX = 0.0005 ! ! R17 R(4,9) 2.7867 -DE/DX = -0.001 ! ! R18 R(4,10) 3.2942 -DE/DX = -0.0005 ! ! R19 R(4,12) 2.2 -DE/DX = -0.0022 ! ! R20 R(4,15) 2.5124 -DE/DX = -0.0012 ! ! R21 R(4,16) 2.5971 -DE/DX = -0.0013 ! ! R22 R(5,9) 2.8445 -DE/DX = -0.0005 ! ! R23 R(5,11) 2.5124 -DE/DX = -0.0012 ! ! R24 R(6,11) 2.5974 -DE/DX = -0.0014 ! ! R25 R(7,9) 2.8446 -DE/DX = -0.0004 ! ! R26 R(7,12) 2.5127 -DE/DX = -0.0012 ! ! R27 R(8,12) 2.5971 -DE/DX = -0.0013 ! ! R28 R(9,10) 1.076 -DE/DX = 0.0002 ! ! R29 R(9,11) 1.3813 -DE/DX = 0.0006 ! ! R30 R(9,12) 1.3813 -DE/DX = 0.0006 ! ! R31 R(11,13) 1.0729 -DE/DX = 0.0004 ! ! R32 R(11,14) 1.0743 -DE/DX = 0.0006 ! ! R33 R(12,15) 1.0729 -DE/DX = 0.0004 ! ! R34 R(12,16) 1.0742 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.1051 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 118.1021 -DE/DX = 0.0 ! ! A3 A(2,1,9) 121.7055 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 108.7811 -DE/DX = 0.0001 ! ! A5 A(2,1,12) 108.766 -DE/DX = 0.0001 ! ! A6 A(2,1,13) 86.8545 -DE/DX = -0.0001 ! ! A7 A(2,1,15) 86.8341 -DE/DX = 0.0 ! ! A8 A(3,1,4) 121.9729 -DE/DX = -0.0002 ! ! A9 A(3,1,12) 97.4842 -DE/DX = -0.0001 ! ! A10 A(3,1,15) 108.3517 -DE/DX = -0.0001 ! ! A11 A(4,1,11) 97.4844 -DE/DX = -0.0001 ! ! A12 A(4,1,13) 108.3538 -DE/DX = 0.0 ! ! A13 A(9,1,13) 43.0974 -DE/DX = 0.0002 ! ! A14 A(9,1,15) 43.1064 -DE/DX = 0.0002 ! ! A15 A(11,1,12) 51.3751 -DE/DX = 0.0004 ! ! A16 A(11,1,15) 57.3874 -DE/DX = 0.0004 ! ! A17 A(12,1,13) 57.3783 -DE/DX = 0.0004 ! ! A18 A(13,1,15) 53.2594 -DE/DX = 0.0003 ! ! A19 A(1,3,5) 119.768 -DE/DX = 0.0 ! ! A20 A(1,3,6) 120.0372 -DE/DX = -0.0002 ! ! A21 A(1,3,14) 123.7247 -DE/DX = 0.0004 ! ! A22 A(5,3,6) 115.0004 -DE/DX = -0.0001 ! ! A23 A(5,3,13) 118.897 -DE/DX = 0.0006 ! ! A24 A(5,3,14) 80.7034 -DE/DX = 0.0002 ! ! A25 A(6,3,9) 128.3886 -DE/DX = 0.0005 ! ! A26 A(6,3,13) 85.0152 -DE/DX = 0.0001 ! ! A27 A(6,3,14) 86.5749 -DE/DX = 0.0002 ! ! A28 A(9,3,13) 47.011 -DE/DX = 0.0004 ! ! A29 A(9,3,14) 46.5014 -DE/DX = 0.0004 ! ! A30 A(13,3,14) 41.4666 -DE/DX = 0.0004 ! ! A31 A(1,4,7) 119.7785 -DE/DX = -0.0001 ! ! A32 A(1,4,8) 120.0405 -DE/DX = -0.0002 ! ! A33 A(1,4,10) 92.5118 -DE/DX = 0.0001 ! ! A34 A(1,4,16) 123.7131 -DE/DX = 0.0004 ! ! A35 A(7,4,8) 114.9955 -DE/DX = -0.0001 ! ! A36 A(7,4,10) 64.0597 -DE/DX = 0.0002 ! ! A37 A(7,4,15) 118.9197 -DE/DX = 0.0005 ! ! A38 A(7,4,16) 80.7222 -DE/DX = 0.0002 ! ! A39 A(8,4,9) 128.3697 -DE/DX = 0.0004 ! ! A40 A(8,4,10) 133.5955 -DE/DX = 0.0004 ! ! A41 A(8,4,15) 85.0036 -DE/DX = 0.0001 ! ! A42 A(8,4,16) 86.5474 -DE/DX = 0.0001 ! ! A43 A(9,4,15) 47.0159 -DE/DX = 0.0004 ! ! A44 A(9,4,16) 46.5023 -DE/DX = 0.0004 ! ! A45 A(10,4,12) 39.2376 -DE/DX = 0.0002 ! ! A46 A(10,4,15) 61.853 -DE/DX = 0.0004 ! ! A47 A(10,4,16) 47.0559 -DE/DX = 0.0003 ! ! A48 A(15,4,16) 41.4755 -DE/DX = 0.0004 ! ! A49 A(1,9,5) 43.1016 -DE/DX = 0.0003 ! ! A50 A(1,9,7) 43.1029 -DE/DX = 0.0002 ! ! A51 A(1,9,10) 121.7018 -DE/DX = 0.0003 ! ! A52 A(3,9,4) 51.3758 -DE/DX = 0.0004 ! ! A53 A(3,9,7) 57.3873 -DE/DX = 0.0004 ! ! A54 A(3,9,10) 108.7846 -DE/DX = 0.0002 ! ! A55 A(3,9,12) 97.4757 -DE/DX = -0.0001 ! ! A56 A(4,9,5) 57.3841 -DE/DX = 0.0004 ! ! A57 A(4,9,11) 97.4906 -DE/DX = -0.0001 ! ! A58 A(5,9,7) 53.2655 -DE/DX = 0.0003 ! ! A59 A(5,9,10) 86.8559 -DE/DX = 0.0001 ! ! A60 A(5,9,12) 108.3512 -DE/DX = -0.0001 ! ! A61 A(7,9,10) 86.8296 -DE/DX = 0.0001 ! ! A62 A(7,9,11) 108.3576 -DE/DX = -0.0001 ! ! A63 A(10,9,11) 118.1169 -DE/DX = 0.0001 ! ! A64 A(10,9,12) 118.0942 -DE/DX = 0.0001 ! ! A65 A(11,9,12) 121.9683 -DE/DX = -0.0002 ! ! A66 A(1,11,5) 47.0126 -DE/DX = 0.0004 ! ! A67 A(1,11,6) 46.4996 -DE/DX = 0.0004 ! ! A68 A(1,11,14) 128.3978 -DE/DX = 0.0005 ! ! A69 A(5,11,6) 41.4707 -DE/DX = 0.0004 ! ! A70 A(5,11,13) 118.9128 -DE/DX = 0.0006 ! ! A71 A(5,11,14) 85.0244 -DE/DX = 0.0001 ! ! A72 A(6,11,9) 123.7182 -DE/DX = 0.0005 ! ! A73 A(6,11,13) 80.7148 -DE/DX = 0.0002 ! ! A74 A(6,11,14) 86.5845 -DE/DX = 0.0002 ! ! A75 A(9,11,13) 119.7594 -DE/DX = -0.0001 ! ! A76 A(9,11,14) 120.0425 -DE/DX = -0.0002 ! ! A77 A(13,11,14) 114.9966 -DE/DX = -0.0001 ! ! A78 A(1,12,7) 47.0171 -DE/DX = 0.0004 ! ! A79 A(1,12,8) 46.506 -DE/DX = 0.0004 ! ! A80 A(1,12,16) 128.3733 -DE/DX = 0.0005 ! ! A81 A(7,12,8) 41.4705 -DE/DX = 0.0004 ! ! A82 A(7,12,15) 118.8938 -DE/DX = 0.0006 ! ! A83 A(7,12,16) 85.0033 -DE/DX = 0.0001 ! ! A84 A(8,12,9) 123.7251 -DE/DX = 0.0005 ! ! A85 A(8,12,15) 80.7042 -DE/DX = 0.0002 ! ! A86 A(8,12,16) 86.5474 -DE/DX = 0.0001 ! ! A87 A(9,12,15) 119.7753 -DE/DX = -0.0001 ! ! A88 A(9,12,16) 120.0358 -DE/DX = -0.0002 ! ! A89 A(15,12,16) 115.0077 -DE/DX = -0.0001 ! ! D1 D(2,1,3,5) -167.6377 -DE/DX = 0.0004 ! ! D2 D(2,1,3,6) -14.3697 -DE/DX = -0.0005 ! ! D3 D(2,1,3,14) 93.2686 -DE/DX = -0.0002 ! ! D4 D(4,1,3,5) 28.0226 -DE/DX = 0.0009 ! ! D5 D(4,1,3,6) -178.7095 -DE/DX = -0.0001 ! ! D6 D(4,1,3,14) -71.0712 -DE/DX = 0.0003 ! ! D7 D(12,1,3,5) 76.3858 -DE/DX = 0.0004 ! ! D8 D(12,1,3,6) -130.3463 -DE/DX = -0.0006 ! ! D9 D(12,1,3,14) -22.708 -DE/DX = -0.0002 ! ! D10 D(15,1,3,5) 95.9781 -DE/DX = 0.0005 ! ! D11 D(15,1,3,6) -110.754 -DE/DX = -0.0004 ! ! D12 D(15,1,3,14) -3.1157 -DE/DX = -0.0001 ! ! D13 D(2,1,4,7) 167.636 -DE/DX = -0.0004 ! ! D14 D(2,1,4,8) 14.3477 -DE/DX = 0.0005 ! ! D15 D(2,1,4,10) -131.0082 -DE/DX = -0.0001 ! ! D16 D(2,1,4,16) -93.2441 -DE/DX = 0.0001 ! ! D17 D(3,1,4,7) -28.0238 -DE/DX = -0.0008 ! ! D18 D(3,1,4,8) 178.6879 -DE/DX = 0.0 ! ! D19 D(3,1,4,10) 33.332 -DE/DX = -0.0005 ! ! D20 D(3,1,4,16) 71.0961 -DE/DX = -0.0004 ! ! D21 D(11,1,4,7) -76.3704 -DE/DX = -0.0003 ! ! D22 D(11,1,4,8) 130.3413 -DE/DX = 0.0005 ! ! D23 D(11,1,4,10) -15.0145 -DE/DX = 0.0 ! ! D24 D(11,1,4,16) 22.7496 -DE/DX = 0.0002 ! ! D25 D(13,1,4,7) -95.9553 -DE/DX = -0.0004 ! ! D26 D(13,1,4,8) 110.7564 -DE/DX = 0.0004 ! ! D27 D(13,1,4,10) -34.5994 -DE/DX = -0.0001 ! ! D28 D(13,1,4,16) 3.1647 -DE/DX = 0.0 ! ! D29 D(2,1,9,5) -139.0055 -DE/DX = 0.0 ! ! D30 D(2,1,9,7) 138.9982 -DE/DX = 0.0 ! ! D31 D(2,1,9,10) 179.9633 -DE/DX = 0.0 ! ! D32 D(13,1,9,5) -97.9954 -DE/DX = 0.0001 ! ! D33 D(13,1,9,7) -179.9917 -DE/DX = 0.0 ! ! D34 D(13,1,9,10) -139.0266 -DE/DX = 0.0 ! ! D35 D(15,1,9,5) -179.9818 -DE/DX = 0.0 ! ! D36 D(15,1,9,7) 98.0219 -DE/DX = 0.0 ! ! D37 D(15,1,9,10) 138.987 -DE/DX = 0.0 ! ! D38 D(2,1,11,5) -141.3243 -DE/DX = 0.0 ! ! D39 D(2,1,11,6) -83.1672 -DE/DX = 0.0001 ! ! D40 D(2,1,11,14) -114.1982 -DE/DX = 0.0 ! ! D41 D(4,1,11,5) 95.5495 -DE/DX = 0.0 ! ! D42 D(4,1,11,6) 153.7066 -DE/DX = 0.0001 ! ! D43 D(4,1,11,14) 122.6756 -DE/DX = 0.0 ! ! D44 D(12,1,11,5) 119.2812 -DE/DX = -0.0001 ! ! D45 D(12,1,11,6) 177.4383 -DE/DX = 0.0 ! ! D46 D(12,1,11,14) 146.4073 -DE/DX = -0.0001 ! ! D47 D(15,1,11,5) 145.3442 -DE/DX = -0.0001 ! ! D48 D(15,1,11,6) -156.4987 -DE/DX = 0.0 ! ! D49 D(15,1,11,14) 172.4703 -DE/DX = -0.0001 ! ! D50 D(2,1,12,7) 141.3214 -DE/DX = 0.0 ! ! D51 D(2,1,12,8) 83.1701 -DE/DX = -0.0001 ! ! D52 D(2,1,12,16) 114.1717 -DE/DX = 0.0 ! ! D53 D(3,1,12,7) -95.5548 -DE/DX = 0.0 ! ! D54 D(3,1,12,8) -153.7061 -DE/DX = -0.0001 ! ! D55 D(3,1,12,16) -122.7045 -DE/DX = 0.0001 ! ! D56 D(11,1,12,7) -119.2532 -DE/DX = 0.0001 ! ! D57 D(11,1,12,8) -177.4044 -DE/DX = 0.0 ! ! D58 D(11,1,12,16) -146.4029 -DE/DX = 0.0001 ! ! D59 D(13,1,12,7) -145.3138 -DE/DX = 0.0001 ! ! D60 D(13,1,12,8) 156.535 -DE/DX = -0.0001 ! ! D61 D(13,1,12,16) -172.4635 -DE/DX = 0.0001 ! ! D62 D(6,3,9,4) 146.3996 -DE/DX = -0.0001 ! ! D63 D(6,3,9,7) 172.4583 -DE/DX = -0.0001 ! ! D64 D(6,3,9,10) -114.2189 -DE/DX = 0.0001 ! ! D65 D(6,3,9,12) 122.6666 -DE/DX = 0.0 ! ! D66 D(13,3,9,4) 119.2812 -DE/DX = -0.0001 ! ! D67 D(13,3,9,7) 145.34 -DE/DX = -0.0001 ! ! D68 D(13,3,9,10) -141.3373 -DE/DX = 0.0001 ! ! D69 D(13,3,9,12) 95.5482 -DE/DX = 0.0 ! ! D70 D(14,3,9,4) 177.4323 -DE/DX = 0.0 ! ! D71 D(14,3,9,7) -156.5089 -DE/DX = 0.0 ! ! D72 D(14,3,9,10) -83.1862 -DE/DX = 0.0002 ! ! D73 D(14,3,9,12) 153.6993 -DE/DX = 0.0001 ! ! D74 D(11,3,13,1) -115.6416 -DE/DX = -0.0001 ! ! D75 D(8,4,9,3) -146.3985 -DE/DX = 0.0001 ! ! D76 D(8,4,9,5) -172.4588 -DE/DX = 0.0 ! ! D77 D(8,4,9,11) -122.6977 -DE/DX = 0.0 ! ! D78 D(15,4,9,3) -119.2389 -DE/DX = 0.0001 ! ! D79 D(15,4,9,5) -145.2992 -DE/DX = 0.0001 ! ! D80 D(15,4,9,11) -95.5381 -DE/DX = 0.0 ! ! D81 D(16,4,9,3) -177.4 -DE/DX = 0.0 ! ! D82 D(16,4,9,5) 156.5396 -DE/DX = -0.0001 ! ! D83 D(16,4,9,11) -153.6993 -DE/DX = -0.0001 ! ! D84 D(12,4,15,1) 115.6613 -DE/DX = 0.0001 ! ! D85 D(3,5,9,11) -54.2683 -DE/DX = 0.0004 ! ! D86 D(4,7,9,12) 54.2387 -DE/DX = -0.0004 ! ! D87 D(4,9,11,6) -22.7052 -DE/DX = -0.0002 ! ! D88 D(4,9,11,13) 76.3933 -DE/DX = 0.0004 ! ! D89 D(4,9,11,14) -130.3568 -DE/DX = -0.0006 ! ! D90 D(7,9,11,6) -3.1162 -DE/DX = -0.0001 ! ! D91 D(7,9,11,13) 95.9823 -DE/DX = 0.0005 ! ! D92 D(7,9,11,14) -110.7678 -DE/DX = -0.0005 ! ! D93 D(10,9,11,6) 93.2706 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) -167.6309 -DE/DX = 0.0006 ! ! D95 D(10,9,11,14) -14.381 -DE/DX = -0.0004 ! ! D96 D(12,9,11,6) -71.0648 -DE/DX = 0.0004 ! ! D97 D(12,9,11,13) 28.0337 -DE/DX = 0.001 ! ! D98 D(12,9,11,14) -178.7164 -DE/DX = 0.0 ! ! D99 D(3,9,12,8) 22.7545 -DE/DX = 0.0002 ! ! D100 D(3,9,12,15) -76.3463 -DE/DX = -0.0004 ! ! D101 D(3,9,12,16) 130.3519 -DE/DX = 0.0006 ! ! D102 D(5,9,12,8) 3.1713 -DE/DX = 0.0 ! ! D103 D(5,9,12,15) -95.9295 -DE/DX = -0.0005 ! ! D104 D(5,9,12,16) 110.7686 -DE/DX = 0.0005 ! ! D105 D(10,9,12,8) -93.2345 -DE/DX = 0.0 ! ! D106 D(10,9,12,15) 167.6647 -DE/DX = -0.0006 ! ! D107 D(10,9,12,16) 14.3629 -DE/DX = 0.0004 ! ! D108 D(11,9,12,8) 71.1043 -DE/DX = -0.0004 ! ! D109 D(11,9,12,15) -27.9965 -DE/DX = -0.001 ! ! D110 D(11,9,12,16) 178.7017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280209 0.161248 0.174406 2 1 0 -1.929721 -0.786248 -0.195934 3 6 0 -1.966697 1.297623 -0.545615 4 6 0 -3.265727 0.157288 1.142227 5 1 0 -2.124252 2.265052 -0.109300 6 1 0 -1.208583 1.260441 -1.305813 7 1 0 -3.495553 1.061303 1.672404 8 1 0 -3.498548 -0.749559 1.668975 9 6 0 -4.732541 1.417538 -0.864287 10 1 0 -5.083290 2.364758 -0.493495 11 6 0 -3.746984 1.421876 -1.832126 12 6 0 -5.045808 0.280919 -0.144622 13 1 0 -3.517382 0.517894 -2.362439 14 1 0 -3.514580 2.328756 -2.358993 15 1 0 -4.887716 -0.686414 -0.580952 16 1 0 -5.803833 0.317778 0.615671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381329 2.113330 0.000000 4 C 1.381281 2.113254 2.415917 0.000000 5 H 2.128568 3.058722 1.072899 2.704062 0.000000 6 H 2.132524 2.437377 1.074254 3.382556 1.810894 7 H 2.128652 3.058752 2.704229 1.072917 2.550283 8 H 2.132524 2.437304 3.382593 1.074263 3.760164 9 C 2.944670 3.627557 2.786724 2.786732 2.844549 10 H 3.627508 4.467927 3.294639 3.294244 2.985541 11 C 2.786895 3.294750 2.199994 3.267655 2.512436 12 C 2.786510 3.294158 3.267325 2.199989 3.531787 13 H 2.844886 2.985832 2.512659 3.532145 3.173328 14 H 3.555260 4.110212 2.597598 4.127437 2.645409 15 H 2.843975 2.984617 3.531290 2.512375 4.070668 16 H 3.554594 4.109296 4.127020 2.597114 4.225727 6 7 8 9 10 6 H 0.000000 7 H 3.760275 0.000000 8 H 4.258334 1.810868 0.000000 9 C 3.554984 2.844616 3.554781 0.000000 10 H 4.110077 2.985133 4.109338 1.075981 0.000000 11 C 2.597412 3.531991 4.127295 1.381324 2.113451 12 C 4.127000 2.512742 2.597120 1.381289 2.113174 13 H 2.645447 4.071330 4.226002 2.128481 3.058746 14 H 2.751019 4.225986 5.069596 2.132579 2.437668 15 H 4.225127 3.173365 2.644985 2.128608 3.058684 16 H 5.069225 2.645311 2.750090 2.132467 2.437121 11 12 13 14 15 11 C 0.000000 12 C 2.415864 0.000000 13 H 1.072909 2.703878 0.000000 14 H 1.074258 3.382564 1.810868 0.000000 15 H 2.703996 1.072898 2.549876 3.760077 0.000000 16 H 3.382510 1.074246 3.759925 4.258325 1.810960 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 -1.440436 0.000780 0.304771 2 1 0 -1.804172 0.000844 1.317410 3 6 0 -1.069583 1.208603 -0.253532 4 6 0 -1.071106 -1.207314 -0.253836 5 1 0 -0.894387 1.275719 -1.309901 6 1 0 -1.356623 2.129910 0.218508 7 1 0 -0.895968 -1.274564 -1.310224 8 1 0 -1.358976 -2.128424 0.218106 9 6 0 1.440447 -0.000923 -0.304815 10 1 0 1.804117 -0.001572 -1.317474 11 6 0 1.071189 1.207384 0.253485 12 6 0 1.069492 -1.208480 0.253896 13 1 0 0.896313 1.274623 1.309909 14 1 0 1.359474 2.128367 -0.218439 15 1 0 0.893877 -1.275251 1.310215 16 1 0 1.356329 -2.129957 -0.217919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619692 3.6637857 2.3300856 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75813 -0.74720 -0.65314 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50426 -0.49624 Alpha occ. eigenvalues -- -0.47966 -0.30272 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32723 0.32983 0.37700 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38749 0.41748 0.53956 0.53997 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87532 0.88088 0.88579 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99649 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08348 1.11640 1.13246 1.18320 Alpha virt. eigenvalues -- 1.24295 1.30016 1.30333 1.31629 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40392 1.41096 1.43297 Alpha virt. eigenvalues -- 1.46205 1.51048 1.60786 1.64798 1.65633 Alpha virt. eigenvalues -- 1.75809 1.86356 1.97249 2.23381 2.26211 Alpha virt. eigenvalues -- 2.66245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272774 0.405895 0.441270 0.441328 -0.051667 -0.046106 2 H 0.405895 0.464175 -0.040884 -0.040897 0.002194 -0.002138 3 C 0.441270 -0.040884 5.304092 -0.106028 0.397112 0.389705 4 C 0.441328 -0.040897 -0.106028 5.304180 0.000591 0.003065 5 H -0.051667 0.002194 0.397112 0.000591 0.469698 -0.023619 6 H -0.046106 -0.002138 0.389705 0.003065 -0.023619 0.470963 7 H -0.051646 0.002194 0.000589 0.397107 0.001811 -0.000016 8 H -0.046107 -0.002138 0.003065 0.389699 -0.000016 -0.000058 9 C -0.038443 0.000025 -0.036289 -0.036276 -0.003747 0.000513 10 H 0.000025 0.000003 0.000132 0.000131 0.000265 -0.000007 11 C -0.036267 0.000131 0.096453 -0.016860 -0.011861 -0.006584 12 C -0.036310 0.000132 -0.016870 0.096337 0.000322 0.000124 13 H -0.003742 0.000265 -0.011853 0.000322 0.000524 -0.000246 14 H 0.000512 -0.000007 -0.006579 0.000124 -0.000246 -0.000047 15 H -0.003750 0.000265 0.000323 -0.011863 0.000002 -0.000005 16 H 0.000513 -0.000007 0.000124 -0.006586 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051646 -0.046107 -0.038443 0.000025 -0.036267 -0.036310 2 H 0.002194 -0.002138 0.000025 0.000003 0.000131 0.000132 3 C 0.000589 0.003065 -0.036289 0.000132 0.096453 -0.016870 4 C 0.397107 0.389699 -0.036276 0.000131 -0.016860 0.096337 5 H 0.001811 -0.000016 -0.003747 0.000265 -0.011861 0.000322 6 H -0.000016 -0.000058 0.000513 -0.000007 -0.006584 0.000124 7 H 0.469675 -0.023625 -0.003746 0.000265 0.000322 -0.011848 8 H -0.023625 0.470960 0.000513 -0.000007 0.000124 -0.006586 9 C -0.003746 0.000513 5.272784 0.405891 0.441256 0.441329 10 H 0.000265 -0.000007 0.405891 0.464172 -0.040862 -0.040911 11 C 0.000322 0.000124 0.441256 -0.040862 5.304087 -0.106042 12 C -0.011848 -0.006586 0.441329 -0.040911 -0.106042 5.304223 13 H 0.000002 -0.000005 -0.051682 0.002194 0.397114 0.000586 14 H -0.000005 0.000000 -0.046096 -0.002138 0.389702 0.003065 15 H 0.000524 -0.000246 -0.051654 0.002195 0.000592 0.397114 16 H -0.000246 -0.000047 -0.046113 -0.002138 0.003065 0.389709 13 14 15 16 1 C -0.003742 0.000512 -0.003750 0.000513 2 H 0.000265 -0.000007 0.000265 -0.000007 3 C -0.011853 -0.006579 0.000323 0.000124 4 C 0.000322 0.000124 -0.011863 -0.006586 5 H 0.000524 -0.000246 0.000002 -0.000005 6 H -0.000246 -0.000047 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000524 -0.000246 8 H -0.000005 0.000000 -0.000246 -0.000047 9 C -0.051682 -0.046096 -0.051654 -0.046113 10 H 0.002194 -0.002138 0.002195 -0.002138 11 C 0.397114 0.389702 0.000592 0.003065 12 C 0.000586 0.003065 0.397114 0.389709 13 H 0.469715 -0.023625 0.001812 -0.000016 14 H -0.023625 0.470962 -0.000016 -0.000058 15 H 0.001812 -0.000016 0.469663 -0.023609 16 H -0.000016 -0.000058 -0.023609 0.470934 Mulliken atomic charges: 1 1 C -0.248279 2 H 0.210793 3 C -0.414362 4 C -0.414373 5 H 0.218642 6 H 0.214457 7 H 0.218643 8 H 0.214475 9 C -0.248265 10 H 0.210790 11 C -0.414369 12 C -0.414375 13 H 0.218635 14 H 0.214452 15 H 0.218654 16 H 0.214482 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037486 3 C 0.018738 4 C 0.018745 9 C -0.037475 11 C 0.018718 12 C 0.018761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= -35.6212 ZZ= -36.6091 XY= 0.0061 XZ= -1.9075 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2404 YY= 3.1141 ZZ= 2.1263 XY= 0.0061 XZ= -1.9075 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.0030 ZZZ= -0.0003 XYY= 0.0007 XXY= 0.0030 XXZ= -0.0001 XZZ= -0.0004 YZZ= -0.0012 YYZ= -0.0004 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9053 YYYY= -307.7453 ZZZZ= -87.0854 XXXY= 0.0428 XXXZ= -13.5852 YYYX= 0.0153 YYYZ= 0.0095 ZZZX= -2.5974 ZZZY= 0.0037 XXYY= -116.4265 XXZZ= -78.7477 YYZZ= -68.7567 XXYZ= 0.0068 YYXZ= -4.1314 ZZXY= 0.0028 N-N= 2.277220138577D+02 E-N=-9.937169361898D+02 KE= 2.311159704186D+02 1|1|UNPC-CHWS-LAP86|FOpt|RHF|3-21G|C6H10|JS4310|25-Oct-2012|0||# opt=m odredundant hf/3-21g||Title Card Required||0,1|C,-2.2802088293,0.16124 81744,0.1744062568|H,-1.9297214651,-0.7862479159,-0.1959342696|C,-1.96 66966756,1.2976233619,-0.5456149345|C,-3.2657268252,0.1572877548,1.142 2265346|H,-2.1242520277,2.2650519335,-0.1092995297|H,-1.2085825088,1.2 604412109,-1.3058130874|H,-3.4955533107,1.0613032069,1.6724036621|H,-3 .4985478636,-0.7495594212,1.6689751069|C,-4.732541338,1.417538311,-0.8 642870797|H,-5.0832898771,2.3647578536,-0.4934954694|C,-3.746983613,1. 4218760919,-1.832126327|C,-5.0458081705,0.2809186942,-0.1446216467|H,- 3.517382256,0.5178935151,-2.3624388934|H,-3.5145796695,2.3287559824,-2 .358992513|H,-4.8877164082,-0.6864137715,-0.5809517693|H,-5.8038326118 ,0.3177775479,0.6156707893||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6151856|RMSD=8.217e-009|RMSF=3.262e-003|Dipole=-0.0001771,-0.0001361, 0.000185|Quadrupole=-1.9858526,1.9968019,-0.0109493,0.3517074,-3.07224 98,0.0558176|PG=C01 [X(C6H10)]||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 16:38:49 2012.