Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41635/Gau-4625.inp -scrdir=/home/scan-user-1/run/41635/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 4626. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 18-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5350961.cx1/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 6 D4 0 C 1 B7 2 A6 6 D5 0 H 8 B8 1 A7 2 D6 0 C 8 B9 1 A8 2 D7 0 H 10 B10 8 A9 1 D8 0 C 10 B11 8 A10 1 D9 0 H 12 B12 10 A11 8 D10 0 C 12 B13 10 A12 8 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.38296 B2 1.09961 B3 1.1002 B4 1.1002 B5 1.09962 B6 2.36893 B7 2.11918 B8 1.09888 B9 1.3819 B10 1.10183 B11 1.39741 B12 1.10183 B13 1.3819 B14 1.09888 B15 1.10075 A1 120.00766 A2 119.98907 A3 119.98873 A4 120.00727 A5 98.6419 A6 109.93987 A7 101.62652 A8 99.34549 A9 119.6434 A10 121.18225 A11 118.39482 A12 121.18218 A13 119.99597 A14 121.24524 D1 154.50277 D2 -154.50154 D3 0. D4 -129.33768 D5 -103.19365 D6 175.28293 D7 51.83745 D8 109.96329 D9 -59.76121 D10 169.84972 D11 0. D12 169.08222 D13 -34.64423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1002 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.3689 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.5763 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.7114 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.7114 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.1191 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.5762 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.3689 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.4023 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.3907 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.3907 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.4023 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.3819 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.3974 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0077 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9891 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 98.6419 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 109.9399 calculate D2E/DX2 analytically ! ! A5 A(2,1,9) 134.5279 calculate D2E/DX2 analytically ! ! A6 A(2,1,10) 90.1525 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 115.2774 calculate D2E/DX2 analytically ! ! A8 A(3,1,7) 117.875 calculate D2E/DX2 analytically ! ! A9 A(3,1,9) 76.1764 calculate D2E/DX2 analytically ! ! A10 A(3,1,10) 81.1899 calculate D2E/DX2 analytically ! ! A11 A(4,1,7) 73.7431 calculate D2E/DX2 analytically ! ! A12 A(4,1,9) 79.0463 calculate D2E/DX2 analytically ! ! A13 A(4,1,10) 120.1852 calculate D2E/DX2 analytically ! ! A14 A(7,1,9) 43.7493 calculate D2E/DX2 analytically ! ! A15 A(7,1,10) 49.9604 calculate D2E/DX2 analytically ! ! A16 A(9,1,10) 47.9716 calculate D2E/DX2 analytically ! ! A17 A(1,2,5) 119.9887 calculate D2E/DX2 analytically ! ! A18 A(1,2,6) 120.0073 calculate D2E/DX2 analytically ! ! A19 A(1,2,12) 90.153 calculate D2E/DX2 analytically ! ! A20 A(1,2,14) 109.9408 calculate D2E/DX2 analytically ! ! A21 A(1,2,15) 134.5291 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 98.6428 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 115.2777 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 120.1864 calculate D2E/DX2 analytically ! ! A25 A(5,2,15) 79.0472 calculate D2E/DX2 analytically ! ! A26 A(5,2,16) 73.7438 calculate D2E/DX2 analytically ! ! A27 A(6,2,12) 81.1893 calculate D2E/DX2 analytically ! ! A28 A(6,2,15) 76.1756 calculate D2E/DX2 analytically ! ! A29 A(6,2,16) 117.8745 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 47.9721 calculate D2E/DX2 analytically ! ! A31 A(12,2,16) 49.9607 calculate D2E/DX2 analytically ! ! A32 A(15,2,16) 43.7498 calculate D2E/DX2 analytically ! ! A33 A(3,8,4) 45.6195 calculate D2E/DX2 analytically ! ! A34 A(3,8,7) 115.4666 calculate D2E/DX2 analytically ! ! A35 A(3,8,9) 84.7166 calculate D2E/DX2 analytically ! ! A36 A(3,8,10) 89.7132 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 72.7114 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 88.3346 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 126.5694 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 114.7425 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 121.2458 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 119.9963 calculate D2E/DX2 analytically ! ! A43 A(1,10,11) 122.9357 calculate D2E/DX2 analytically ! ! A44 A(1,10,12) 89.8467 calculate D2E/DX2 analytically ! ! A45 A(8,10,11) 119.6434 calculate D2E/DX2 analytically ! ! A46 A(8,10,12) 121.1822 calculate D2E/DX2 analytically ! ! A47 A(11,10,12) 118.3947 calculate D2E/DX2 analytically ! ! A48 A(2,12,10) 89.8478 calculate D2E/DX2 analytically ! ! A49 A(2,12,13) 122.9357 calculate D2E/DX2 analytically ! ! A50 A(10,12,13) 118.3948 calculate D2E/DX2 analytically ! ! A51 A(10,12,14) 121.1822 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 119.6434 calculate D2E/DX2 analytically ! ! A53 A(5,14,6) 45.6203 calculate D2E/DX2 analytically ! ! A54 A(5,14,12) 126.5705 calculate D2E/DX2 analytically ! ! A55 A(5,14,15) 88.3351 calculate D2E/DX2 analytically ! ! A56 A(5,14,16) 72.7122 calculate D2E/DX2 analytically ! ! A57 A(6,14,12) 89.7137 calculate D2E/DX2 analytically ! ! A58 A(6,14,15) 84.7167 calculate D2E/DX2 analytically ! ! A59 A(6,14,16) 115.4684 calculate D2E/DX2 analytically ! ! A60 A(12,14,15) 119.996 calculate D2E/DX2 analytically ! ! A61 A(12,14,16) 121.2452 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.7424 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -154.5015 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 79.9017 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,14) 103.1932 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,15) 100.4305 calculate D2E/DX2 analytically ! ! D6 D(3,1,2,16) 129.3376 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,5) 0.0012 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,6) 154.5028 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,12) -125.5955 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,14) -102.304 calculate D2E/DX2 analytically ! ! D11 D(4,1,2,15) -105.0667 calculate D2E/DX2 analytically ! ! D12 D(4,1,2,16) -76.1596 calculate D2E/DX2 analytically ! ! D13 D(7,1,2,5) 76.1608 calculate D2E/DX2 analytically ! ! D14 D(7,1,2,6) -129.3377 calculate D2E/DX2 analytically ! ! D15 D(7,1,2,12) -49.436 calculate D2E/DX2 analytically ! ! D16 D(7,1,2,14) -26.1444 calculate D2E/DX2 analytically ! ! D17 D(7,1,2,15) -28.9071 calculate D2E/DX2 analytically ! ! D18 D(7,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(8,1,2,5) 102.3048 calculate D2E/DX2 analytically ! ! D20 D(8,1,2,6) -103.1936 calculate D2E/DX2 analytically ! ! D21 D(8,1,2,12) -23.2919 calculate D2E/DX2 analytically ! ! D22 D(8,1,2,14) -0.0004 calculate D2E/DX2 analytically ! ! D23 D(8,1,2,15) -2.7631 calculate D2E/DX2 analytically ! ! D24 D(8,1,2,16) 26.144 calculate D2E/DX2 analytically ! ! D25 D(9,1,2,5) 105.0671 calculate D2E/DX2 analytically ! ! D26 D(9,1,2,6) -100.4313 calculate D2E/DX2 analytically ! ! D27 D(9,1,2,12) -20.5296 calculate D2E/DX2 analytically ! ! D28 D(9,1,2,14) 2.7619 calculate D2E/DX2 analytically ! ! D29 D(9,1,2,15) -0.0008 calculate D2E/DX2 analytically ! ! D30 D(9,1,2,16) 28.9063 calculate D2E/DX2 analytically ! ! D31 D(10,1,2,5) 125.5964 calculate D2E/DX2 analytically ! ! D32 D(10,1,2,6) -79.9021 calculate D2E/DX2 analytically ! ! D33 D(10,1,2,12) -0.0004 calculate D2E/DX2 analytically ! ! D34 D(10,1,2,14) 23.2911 calculate D2E/DX2 analytically ! ! D35 D(10,1,2,15) 20.5285 calculate D2E/DX2 analytically ! ! D36 D(10,1,2,16) 49.4356 calculate D2E/DX2 analytically ! ! D37 D(2,1,10,11) 124.3944 calculate D2E/DX2 analytically ! ! D38 D(2,1,10,12) 0.0007 calculate D2E/DX2 analytically ! ! D39 D(3,1,10,11) 4.0182 calculate D2E/DX2 analytically ! ! D40 D(3,1,10,12) -120.3755 calculate D2E/DX2 analytically ! ! D41 D(4,1,10,11) -110.1696 calculate D2E/DX2 analytically ! ! D42 D(4,1,10,12) 125.4366 calculate D2E/DX2 analytically ! ! D43 D(7,1,10,11) -134.4177 calculate D2E/DX2 analytically ! ! D44 D(7,1,10,12) 101.1886 calculate D2E/DX2 analytically ! ! D45 D(9,1,10,11) -75.2734 calculate D2E/DX2 analytically ! ! D46 D(9,1,10,12) 160.3328 calculate D2E/DX2 analytically ! ! D47 D(1,2,12,10) 0.0007 calculate D2E/DX2 analytically ! ! D48 D(1,2,12,13) -124.3939 calculate D2E/DX2 analytically ! ! D49 D(5,2,12,10) -125.4356 calculate D2E/DX2 analytically ! ! D50 D(5,2,12,13) 110.1697 calculate D2E/DX2 analytically ! ! D51 D(6,2,12,10) 120.3765 calculate D2E/DX2 analytically ! ! D52 D(6,2,12,13) -4.0181 calculate D2E/DX2 analytically ! ! D53 D(15,2,12,10) -160.3324 calculate D2E/DX2 analytically ! ! D54 D(15,2,12,13) 75.273 calculate D2E/DX2 analytically ! ! D55 D(16,2,12,10) -101.1878 calculate D2E/DX2 analytically ! ! D56 D(16,2,12,13) 134.4175 calculate D2E/DX2 analytically ! ! D57 D(3,8,10,11) 84.374 calculate D2E/DX2 analytically ! ! D58 D(3,8,10,12) -85.3505 calculate D2E/DX2 analytically ! ! D59 D(4,8,10,11) 113.378 calculate D2E/DX2 analytically ! ! D60 D(4,8,10,12) -56.3465 calculate D2E/DX2 analytically ! ! D61 D(7,8,10,11) -155.6322 calculate D2E/DX2 analytically ! ! D62 D(7,8,10,12) 34.6433 calculate D2E/DX2 analytically ! ! D63 D(9,8,10,11) 0.6441 calculate D2E/DX2 analytically ! ! D64 D(9,8,10,12) -169.0804 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,2) -0.0004 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,13) 128.0694 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,14) -41.7803 calculate D2E/DX2 analytically ! ! D68 D(8,10,12,2) 41.78 calculate D2E/DX2 analytically ! ! D69 D(8,10,12,13) 169.8497 calculate D2E/DX2 analytically ! ! D70 D(8,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,2) -128.0694 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,13) 0.0004 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,14) -169.8493 calculate D2E/DX2 analytically ! ! D74 D(10,12,14,5) 56.3469 calculate D2E/DX2 analytically ! ! D75 D(10,12,14,6) 85.3518 calculate D2E/DX2 analytically ! ! D76 D(10,12,14,15) 169.0822 calculate D2E/DX2 analytically ! ! D77 D(10,12,14,16) -34.6442 calculate D2E/DX2 analytically ! ! D78 D(13,12,14,5) -113.378 calculate D2E/DX2 analytically ! ! D79 D(13,12,14,6) -84.3731 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,15) -0.6427 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,16) 155.6308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.382956 3 1 0 0.952220 0.000000 -0.549934 4 1 0 -0.860099 -0.410195 -0.549918 5 1 0 -0.860094 -0.410216 1.932869 6 1 0 0.952225 0.000000 1.932885 7 1 0 -1.484594 1.811388 -0.355952 8 6 0 -0.454692 1.939555 -0.722712 9 1 0 -0.332535 1.806279 -1.806615 10 6 0 0.475390 2.669386 -0.007217 11 1 0 1.331432 3.124008 -0.531187 12 6 0 0.475404 2.669364 1.390196 13 1 0 1.331452 3.123976 1.914165 14 6 0 -0.454666 1.939509 2.105688 15 1 0 -0.332500 1.806227 3.189590 16 1 0 -1.484579 1.811372 1.738942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382956 0.000000 3 H 1.099613 2.154712 0.000000 4 H 1.100200 2.155002 1.858160 0.000000 5 H 2.154999 1.100202 3.101140 2.482787 0.000000 6 H 2.154710 1.099616 2.482819 3.101143 1.858165 7 H 2.368934 2.917010 3.042502 2.315826 3.250266 8 C 2.119182 2.898699 2.402316 2.390719 3.569018 9 H 2.576253 3.680569 2.548035 2.601992 4.378916 10 C 2.711396 3.046998 2.765417 3.400275 3.877035 11 H 3.437193 3.898215 3.146995 4.158575 4.833745 12 C 3.046992 2.711377 3.334211 3.877022 3.400274 13 H 3.898207 3.437175 3.996852 4.833732 4.158573 14 C 2.898679 2.119141 3.576780 3.568996 2.390700 15 H 3.680556 2.576225 4.347068 4.378905 2.601983 16 H 2.917013 2.368918 3.802369 3.250265 2.315824 6 7 8 9 10 6 H 0.000000 7 H 3.802366 0.000000 8 C 3.576798 1.100745 0.000000 9 H 4.347080 1.852481 1.098876 0.000000 10 C 3.334215 2.167790 1.381897 2.153028 0.000000 11 H 3.996858 3.111861 2.151708 2.476270 1.101832 12 C 2.765389 2.761657 2.421174 3.408414 1.397413 13 H 3.146965 3.847913 3.397982 4.283618 2.152023 14 C 2.402270 2.671487 2.828401 3.916476 2.421176 15 H 2.547995 3.728031 3.916480 4.996205 3.408416 16 H 3.042482 2.094895 2.671487 3.728030 2.761655 11 12 13 14 15 11 H 0.000000 12 C 2.152022 0.000000 13 H 2.445352 1.101831 0.000000 14 C 3.397984 1.381900 2.151711 0.000000 15 H 4.283619 2.153029 2.476269 1.098877 0.000000 16 H 3.847911 2.167789 3.111858 1.100746 1.852482 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 1.455948 -0.691576 -0.252063 2 6 0 1.456037 0.691380 -0.252049 3 1 0 1.300922 -1.241490 -1.191590 4 1 0 2.000634 -1.241538 0.529793 5 1 0 2.000814 1.241250 0.529811 6 1 0 1.301081 1.241328 -1.191570 7 1 0 -0.089662 -1.047447 1.507565 8 6 0 -0.383779 -1.414178 0.512255 9 1 0 -0.272233 -2.498086 0.370023 10 6 0 -1.255219 -0.698618 -0.286623 11 1 0 -1.843148 -1.222542 -1.057256 12 6 0 -1.255109 0.698795 -0.286626 13 1 0 -1.842962 1.222810 -1.057256 14 6 0 -0.383556 1.414223 0.512252 15 1 0 -0.271865 2.498118 0.370032 16 1 0 -0.089514 1.047447 1.507570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766258 3.8582478 2.4541481 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6244670750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541202182 A.U. after 13 cycles Convg = 0.7257D-08 -V/T = 2.0105 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463085. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.20D-01 1.82D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.09D-02 5.03D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 7.77D-05 2.07D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.60D-07 7.12D-05. 11 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.05D-10 1.60D-06. Inverted reduced A of dimension 191 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18910 -10.18909 -10.18317 -10.18258 -10.17142 Alpha occ. eigenvalues -- -10.17087 -0.80659 -0.73844 -0.71277 -0.61431 Alpha occ. eigenvalues -- -0.57357 -0.50904 -0.48554 -0.46151 -0.41832 Alpha occ. eigenvalues -- -0.40153 -0.39779 -0.36361 -0.35368 -0.33750 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21155 Alpha virt. eigenvalues -- 0.00311 0.02650 0.08947 0.10638 0.13488 Alpha virt. eigenvalues -- 0.13643 0.14418 0.14923 0.17125 0.20233 Alpha virt. eigenvalues -- 0.20238 0.23632 0.24778 0.29436 0.32703 Alpha virt. eigenvalues -- 0.36786 0.42891 0.47527 0.50833 0.51990 Alpha virt. eigenvalues -- 0.56067 0.56469 0.58043 0.61249 0.63515 Alpha virt. eigenvalues -- 0.64127 0.65382 0.68949 0.69743 0.75288 Alpha virt. eigenvalues -- 0.76196 0.81580 0.84576 0.85529 0.85816 Alpha virt. eigenvalues -- 0.86436 0.87624 0.88832 0.92998 0.94786 Alpha virt. eigenvalues -- 0.95458 0.97816 1.02245 1.07178 1.10050 Alpha virt. eigenvalues -- 1.13933 1.18512 1.26409 1.27588 1.40323 Alpha virt. eigenvalues -- 1.46976 1.50323 1.56774 1.64388 1.64835 Alpha virt. eigenvalues -- 1.73136 1.78267 1.79328 1.93905 1.94401 Alpha virt. eigenvalues -- 1.96301 1.96757 2.01137 2.05145 2.06805 Alpha virt. eigenvalues -- 2.09555 2.14008 2.20942 2.21759 2.23270 Alpha virt. eigenvalues -- 2.27593 2.29260 2.44898 2.52523 2.58074 Alpha virt. eigenvalues -- 2.60869 2.61716 2.66856 2.70980 2.87611 Alpha virt. eigenvalues -- 3.05408 4.14006 4.23688 4.27679 4.30714 Alpha virt. eigenvalues -- 4.44654 4.54440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055262 0.538383 0.381353 0.373475 -0.037919 -0.034283 2 C 0.538383 5.055262 -0.034283 -0.037920 0.373475 0.381353 3 H 0.381353 -0.034283 0.558390 -0.038590 0.004507 -0.008097 4 H 0.373475 -0.037920 -0.038590 0.574328 -0.008051 0.004507 5 H -0.037919 0.373475 0.004507 -0.008051 0.574328 -0.038590 6 H -0.034283 0.381353 -0.008097 0.004507 -0.038590 0.558392 7 H -0.021428 -0.008317 0.001794 -0.003815 0.000789 -0.000008 8 C 0.135154 -0.021042 -0.015472 -0.014085 0.001384 0.001286 9 H -0.008561 0.001571 -0.001430 0.000298 -0.000044 -0.000047 10 C -0.027109 -0.033087 -0.004248 0.000671 0.000971 0.000701 11 H 0.001087 0.000023 0.000783 -0.000079 0.000009 -0.000015 12 C -0.033088 -0.027112 0.000701 0.000971 0.000671 -0.004249 13 H 0.000023 0.001088 -0.000015 0.000009 -0.000079 0.000783 14 C -0.021044 0.135157 0.001286 0.001384 -0.014086 -0.015475 15 H 0.001571 -0.008562 -0.000047 -0.000044 0.000298 -0.001430 16 H -0.008317 -0.021429 -0.000008 0.000789 -0.003816 0.001794 7 8 9 10 11 12 1 C -0.021428 0.135154 -0.008561 -0.027109 0.001087 -0.033088 2 C -0.008317 -0.021042 0.001571 -0.033087 0.000023 -0.027112 3 H 0.001794 -0.015472 -0.001430 -0.004248 0.000783 0.000701 4 H -0.003815 -0.014085 0.000298 0.000671 -0.000079 0.000971 5 H 0.000789 0.001384 -0.000044 0.000971 0.000009 0.000671 6 H -0.000008 0.001286 -0.000047 0.000701 -0.000015 -0.004249 7 H 0.570075 0.369184 -0.040179 -0.028641 0.004944 -0.013276 8 C 0.369184 5.122619 0.361267 0.532655 -0.059940 -0.044854 9 H -0.040179 0.361267 0.574336 -0.027430 -0.006839 0.005411 10 C -0.028641 0.532655 -0.027430 4.797679 0.369465 0.589207 11 H 0.004944 -0.059940 -0.006839 0.369465 0.617869 -0.043506 12 C -0.013276 -0.044854 0.005411 0.589207 -0.043506 4.797689 13 H -0.000027 0.006701 -0.000154 -0.043505 -0.008154 0.369465 14 C 0.005829 -0.035502 0.000519 -0.044853 0.006701 0.532653 15 H -0.000094 0.000519 -0.000009 0.005411 -0.000154 -0.027430 16 H 0.007042 0.005828 -0.000094 -0.013276 -0.000027 -0.028641 13 14 15 16 1 C 0.000023 -0.021044 0.001571 -0.008317 2 C 0.001088 0.135157 -0.008562 -0.021429 3 H -0.000015 0.001286 -0.000047 -0.000008 4 H 0.000009 0.001384 -0.000044 0.000789 5 H -0.000079 -0.014086 0.000298 -0.003816 6 H 0.000783 -0.015475 -0.001430 0.001794 7 H -0.000027 0.005829 -0.000094 0.007042 8 C 0.006701 -0.035502 0.000519 0.005828 9 H -0.000154 0.000519 -0.000009 -0.000094 10 C -0.043505 -0.044853 0.005411 -0.013276 11 H -0.008154 0.006701 -0.000154 -0.000027 12 C 0.369465 0.532653 -0.027430 -0.028641 13 H 0.617868 -0.059940 -0.006839 0.004944 14 C -0.059940 5.122624 0.361267 0.369184 15 H -0.006839 0.361267 0.574337 -0.040179 16 H 0.004944 0.369184 -0.040179 0.570076 Mulliken atomic charges: 1 1 C -0.294561 2 C -0.294561 3 H 0.153376 4 H 0.146153 5 H 0.146154 6 H 0.153377 7 H 0.156129 8 C -0.345702 9 H 0.141383 10 C -0.074613 11 H 0.117833 12 C -0.074614 13 H 0.117833 14 C -0.345702 15 H 0.141383 16 H 0.156130 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004968 2 C 0.004970 8 C -0.048189 10 C 0.043221 12 C 0.043219 14 C -0.048189 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855868 2 C -0.855870 3 H 0.385280 4 H 0.448019 5 H 0.448023 6 H 0.385273 7 H 0.331797 8 C -0.800204 9 H 0.510925 10 C -0.506295 11 H 0.486349 12 C -0.506298 13 H 0.486349 14 C -0.800207 15 H 0.510926 16 H 0.331799 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022569 2 C -0.022574 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.042518 9 H 0.000000 10 C -0.019946 11 H 0.000000 12 C -0.019948 13 H 0.000000 14 C 0.042518 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.8745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4790 Y= 0.0000 Z= 0.0507 Tot= 0.4817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1545 YY= -35.7510 ZZ= -36.9492 XY= 0.0004 XZ= 2.6891 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2030 YY= 2.2006 ZZ= 1.0024 XY= 0.0004 XZ= 2.6891 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8910 YYY= -0.0003 ZZZ= 0.4794 XYY= 1.1898 XXY= 0.0002 XXZ= -1.2470 XZZ= 0.9453 YZZ= -0.0001 YYZ= -1.5395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5436 YYYY= -310.7078 ZZZZ= -106.8289 XXXY= 0.0017 XXXZ= 16.2747 YYYX= 0.0015 YYYZ= -0.0010 ZZZX= 3.0069 ZZZY= -0.0001 XXYY= -115.3667 XXZZ= -77.2119 YYZZ= -72.4044 XXYZ= -0.0003 YYXZ= 4.6871 ZZXY= 0.0000 N-N= 2.286244670750D+02 E-N=-9.993299320413D+02 KE= 2.321130886136D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.881 0.001 132.864 8.546 -0.001 76.638 Calling FoFJK, ICntrl= 100147 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 -0.003242766 0.007273212 -0.036575832 2 6 -0.003240780 0.007272123 0.036576587 3 1 -0.008941349 -0.006385722 0.005712297 4 1 0.009592253 -0.002686577 0.005205822 5 1 0.009593180 -0.002685714 -0.005205857 6 1 -0.008942542 -0.006387646 -0.005712918 7 1 0.008721717 0.004810868 -0.004910048 8 6 -0.009310067 -0.025058668 -0.006294667 9 1 -0.003475798 0.004647273 0.006737470 10 6 0.012568994 0.022746861 0.010497715 11 1 -0.005913005 -0.005347577 0.003549999 12 6 0.012566900 0.022747853 -0.010496016 13 1 -0.005912769 -0.005347624 -0.003550056 14 6 -0.009310788 -0.025055714 0.006293074 15 1 -0.003475746 0.004646644 -0.006738057 16 1 0.008722565 0.004810408 0.004910487 ------------------------------------------------------------------- Cartesian Forces: Max 0.036576587 RMS 0.012074838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021517034 RMS 0.003278464 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01998 0.00084 0.00234 0.00700 0.00794 Eigenvalues --- 0.00843 0.00981 0.01047 0.01112 0.01168 Eigenvalues --- 0.01485 0.01600 0.01782 0.01850 0.01858 Eigenvalues --- 0.02294 0.02627 0.02955 0.03284 0.04132 Eigenvalues --- 0.04172 0.05178 0.05309 0.05610 0.07444 Eigenvalues --- 0.07783 0.09410 0.10640 0.22450 0.22748 Eigenvalues --- 0.25730 0.25818 0.26683 0.26811 0.27627 Eigenvalues --- 0.27637 0.31474 0.32686 0.32795 0.36060 Eigenvalues --- 0.37756 0.51387 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 D77 1 0.33988 0.33987 0.22096 0.22096 0.17516 D62 D8 D1 R17 R14 1 -0.17516 0.16202 -0.16202 0.16201 0.16201 RFO step: Lambda0=6.244167409D-03 Lambda=-1.00956785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.01483659 RMS(Int)= 0.00017333 Iteration 2 RMS(Cart)= 0.00011916 RMS(Int)= 0.00010691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61341 0.02152 0.00000 0.00647 0.00658 2.61999 R2 2.07797 -0.00879 0.00000 -0.01502 -0.01518 2.06279 R3 2.07908 -0.00679 0.00000 -0.01355 -0.01367 2.06541 R4 4.47664 -0.00092 0.00000 0.03535 0.03540 4.51204 R5 4.00467 -0.00193 0.00000 0.09249 0.09241 4.09708 R6 4.86841 -0.00223 0.00000 0.09281 0.09290 4.96132 R7 5.12380 0.00722 0.00000 0.10743 0.10742 5.23122 R8 2.07908 -0.00679 0.00000 -0.01355 -0.01367 2.06541 R9 2.07797 -0.00879 0.00000 -0.01502 -0.01518 2.06279 R10 5.12376 0.00722 0.00000 0.10744 0.10743 5.23119 R11 4.00460 -0.00193 0.00000 0.09250 0.09242 4.09702 R12 4.86836 -0.00223 0.00000 0.09281 0.09291 4.96127 R13 4.47661 -0.00092 0.00000 0.03535 0.03541 4.51201 R14 4.53972 -0.00148 0.00000 0.06671 0.06692 4.60664 R15 4.51780 -0.00246 0.00000 0.07107 0.07116 4.58896 R16 4.51777 -0.00246 0.00000 0.07108 0.07116 4.58893 R17 4.53963 -0.00148 0.00000 0.06673 0.06694 4.60657 R18 2.08011 -0.00770 0.00000 -0.01561 -0.01564 2.06447 R19 2.07658 -0.00512 0.00000 -0.01086 -0.01104 2.06553 R20 2.61141 0.01165 0.00000 0.00381 0.00354 2.61495 R21 2.08216 -0.00849 0.00000 -0.01185 -0.01185 2.07031 R22 2.64073 -0.00544 0.00000 0.00363 0.00351 2.64424 R23 2.08216 -0.00849 0.00000 -0.01185 -0.01185 2.07031 R24 2.61141 0.01165 0.00000 0.00380 0.00354 2.61495 R25 2.07658 -0.00512 0.00000 -0.01086 -0.01104 2.06553 R26 2.08011 -0.00770 0.00000 -0.01562 -0.01564 2.06447 A1 2.09453 -0.00040 0.00000 0.00222 0.00225 2.09678 A2 2.09420 -0.00019 0.00000 0.00300 0.00292 2.09713 A3 1.72163 0.00015 0.00000 0.00088 0.00084 1.72247 A4 1.91881 -0.00108 0.00000 -0.00545 -0.00540 1.91341 A5 2.34796 -0.00220 0.00000 -0.01742 -0.01718 2.33078 A6 1.57346 -0.00263 0.00000 -0.00033 -0.00035 1.57311 A7 2.01197 -0.00050 0.00000 0.00017 0.00013 2.01210 A8 2.05731 0.00049 0.00000 -0.01307 -0.01309 2.04421 A9 1.32953 0.00232 0.00000 0.00275 0.00265 1.33218 A10 1.41703 0.00239 0.00000 0.00410 0.00399 1.42102 A11 1.28706 0.00198 0.00000 0.00075 0.00077 1.28783 A12 1.37962 0.00208 0.00000 0.00258 0.00243 1.38204 A13 2.09763 0.00292 0.00000 -0.01560 -0.01547 2.08216 A14 0.76357 -0.00224 0.00000 -0.01762 -0.01749 0.74608 A15 0.87197 -0.00019 0.00000 -0.01898 -0.01886 0.85311 A16 0.83726 0.00065 0.00000 -0.01870 -0.01843 0.81883 A17 2.09420 -0.00019 0.00000 0.00300 0.00292 2.09712 A18 2.09452 -0.00040 0.00000 0.00223 0.00225 2.09677 A19 1.57347 -0.00263 0.00000 -0.00033 -0.00035 1.57312 A20 1.91883 -0.00108 0.00000 -0.00545 -0.00540 1.91343 A21 2.34798 -0.00220 0.00000 -0.01743 -0.01718 2.33080 A22 1.72164 0.00015 0.00000 0.00088 0.00084 1.72248 A23 2.01197 -0.00050 0.00000 0.00017 0.00013 2.01210 A24 2.09765 0.00292 0.00000 -0.01560 -0.01547 2.08218 A25 1.37963 0.00208 0.00000 0.00257 0.00242 1.38206 A26 1.28707 0.00198 0.00000 0.00075 0.00077 1.28784 A27 1.41702 0.00239 0.00000 0.00411 0.00399 1.42101 A28 1.32951 0.00232 0.00000 0.00275 0.00265 1.33217 A29 2.05730 0.00049 0.00000 -0.01307 -0.01309 2.04421 A30 0.83727 0.00065 0.00000 -0.01871 -0.01843 0.81884 A31 0.87198 -0.00019 0.00000 -0.01899 -0.01886 0.85312 A32 0.76358 -0.00224 0.00000 -0.01762 -0.01749 0.74609 A33 0.79621 -0.00292 0.00000 -0.01853 -0.01831 0.77790 A34 2.01527 0.00018 0.00000 -0.03250 -0.03243 1.98284 A35 1.47858 0.00213 0.00000 0.01565 0.01565 1.49423 A36 1.56579 0.00211 0.00000 0.01925 0.01917 1.58496 A37 1.26905 0.00265 0.00000 -0.01476 -0.01492 1.25414 A38 1.54173 0.00254 0.00000 0.01381 0.01378 1.55551 A39 2.20905 -0.00074 0.00000 0.00045 0.00056 2.20962 A40 2.00263 -0.00013 0.00000 -0.00048 -0.00037 2.00226 A41 2.11614 -0.00103 0.00000 -0.00237 -0.00234 2.11380 A42 2.09433 -0.00062 0.00000 0.00213 0.00198 2.09631 A43 2.14563 -0.00068 0.00000 -0.01446 -0.01438 2.13125 A44 1.56812 0.00263 0.00000 0.00033 0.00035 1.56847 A45 2.08817 -0.00022 0.00000 -0.00620 -0.00619 2.08198 A46 2.11503 0.00121 0.00000 0.00469 0.00466 2.11968 A47 2.06638 -0.00118 0.00000 -0.00160 -0.00177 2.06461 A48 1.56814 0.00263 0.00000 0.00033 0.00035 1.56849 A49 2.14563 -0.00068 0.00000 -0.01447 -0.01438 2.13125 A50 2.06638 -0.00118 0.00000 -0.00160 -0.00177 2.06461 A51 2.11503 0.00121 0.00000 0.00469 0.00466 2.11968 A52 2.08817 -0.00022 0.00000 -0.00620 -0.00619 2.08198 A53 0.79623 -0.00292 0.00000 -0.01853 -0.01831 0.77791 A54 2.20907 -0.00074 0.00000 0.00044 0.00056 2.20963 A55 1.54174 0.00254 0.00000 0.01380 0.01377 1.55551 A56 1.26907 0.00265 0.00000 -0.01476 -0.01492 1.25415 A57 1.56580 0.00211 0.00000 0.01925 0.01917 1.58497 A58 1.47858 0.00213 0.00000 0.01565 0.01564 1.49423 A59 2.01530 0.00018 0.00000 -0.03251 -0.03244 1.98286 A60 2.09432 -0.00062 0.00000 0.00214 0.00198 2.09631 A61 2.11613 -0.00103 0.00000 -0.00237 -0.00234 2.11379 A62 2.00263 -0.00013 0.00000 -0.00048 -0.00037 2.00226 D1 -2.69656 0.00289 0.00000 -0.01380 -0.01382 -2.71038 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.39455 0.00126 0.00000 0.00434 0.00420 1.39874 D4 1.80106 0.00208 0.00000 -0.00838 -0.00831 1.79275 D5 1.75284 0.00158 0.00000 -0.00653 -0.00645 1.74639 D6 2.25737 0.00053 0.00000 -0.01519 -0.01522 2.24215 D7 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D8 2.69658 -0.00289 0.00000 0.01379 0.01381 2.71040 D9 -2.19206 -0.00163 0.00000 0.01813 0.01801 -2.17404 D10 -1.78554 -0.00082 0.00000 0.00541 0.00550 -1.78004 D11 -1.83376 -0.00131 0.00000 0.00726 0.00736 -1.82640 D12 -1.32924 -0.00236 0.00000 -0.00140 -0.00140 -1.33064 D13 1.32926 0.00236 0.00000 0.00139 0.00140 1.33065 D14 -2.25737 -0.00053 0.00000 0.01519 0.01522 -2.24215 D15 -0.86282 0.00074 0.00000 0.01953 0.01942 -0.84340 D16 -0.45631 0.00155 0.00000 0.00681 0.00691 -0.44940 D17 -0.50452 0.00105 0.00000 0.00866 0.00877 -0.49576 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78556 0.00082 0.00000 -0.00542 -0.00551 1.78005 D20 -1.80107 -0.00208 0.00000 0.00838 0.00831 -1.79276 D21 -0.40652 -0.00081 0.00000 0.01272 0.01251 -0.39401 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 -0.04823 -0.00049 0.00000 0.00185 0.00186 -0.04637 D24 0.45630 -0.00155 0.00000 -0.00681 -0.00691 0.44939 D25 1.83377 0.00131 0.00000 -0.00727 -0.00737 1.82640 D26 -1.75286 -0.00158 0.00000 0.00653 0.00645 -1.74640 D27 -0.35831 -0.00032 0.00000 0.01087 0.01065 -0.34766 D28 0.04820 0.00049 0.00000 -0.00185 -0.00186 0.04635 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 0.50451 -0.00105 0.00000 -0.00866 -0.00877 0.49574 D31 2.19207 0.00163 0.00000 -0.01813 -0.01802 2.17405 D32 -1.39455 -0.00126 0.00000 -0.00434 -0.00420 -1.39875 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 0.40651 0.00081 0.00000 -0.01272 -0.01251 0.39400 D35 0.35829 0.00032 0.00000 -0.01087 -0.01065 0.34764 D36 0.86281 -0.00074 0.00000 -0.01953 -0.01942 0.84340 D37 2.17109 0.00027 0.00000 -0.00814 -0.00814 2.16295 D38 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D39 0.07013 0.00042 0.00000 -0.01010 -0.01014 0.05999 D40 -2.10095 0.00015 0.00000 -0.00196 -0.00200 -2.10295 D41 -1.92282 -0.00063 0.00000 -0.01120 -0.01113 -1.93396 D42 2.18928 -0.00090 0.00000 -0.00306 -0.00299 2.18629 D43 -2.34603 0.00276 0.00000 -0.00360 -0.00353 -2.34956 D44 1.76607 0.00249 0.00000 0.00454 0.00461 1.77068 D45 -1.31377 -0.00060 0.00000 -0.00992 -0.00980 -1.32357 D46 2.79834 -0.00087 0.00000 -0.00178 -0.00166 2.79668 D47 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D48 -2.17108 -0.00027 0.00000 0.00814 0.00814 -2.16294 D49 -2.18926 0.00090 0.00000 0.00306 0.00299 -2.18628 D50 1.92282 0.00063 0.00000 0.01120 0.01113 1.93396 D51 2.10097 -0.00015 0.00000 0.00196 0.00200 2.10296 D52 -0.07013 -0.00042 0.00000 0.01010 0.01014 -0.05999 D53 -2.79833 0.00087 0.00000 0.00178 0.00166 -2.79667 D54 1.31376 0.00060 0.00000 0.00992 0.00980 1.32356 D55 -1.76606 -0.00249 0.00000 -0.00454 -0.00461 -1.77067 D56 2.34603 -0.00276 0.00000 0.00360 0.00353 2.34956 D57 1.47260 0.00011 0.00000 -0.00611 -0.00619 1.46642 D58 -1.48965 0.00146 0.00000 0.01440 0.01440 -1.47525 D59 1.97882 -0.00100 0.00000 -0.01110 -0.01108 1.96774 D60 -0.98343 0.00034 0.00000 0.00941 0.00951 -0.97393 D61 -2.71629 0.00145 0.00000 -0.03313 -0.03317 -2.74946 D62 0.60464 0.00279 0.00000 -0.01262 -0.01258 0.59206 D63 0.01124 -0.00361 0.00000 -0.03526 -0.03531 -0.02407 D64 -2.95101 -0.00227 0.00000 -0.01475 -0.01473 -2.96574 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D66 2.23523 0.00049 0.00000 -0.01798 -0.01787 2.21736 D67 -0.72920 0.00172 0.00000 0.00276 0.00297 -0.72624 D68 0.72920 -0.00172 0.00000 -0.00276 -0.00297 0.72623 D69 2.96444 -0.00123 0.00000 -0.02073 -0.02084 2.94360 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.23523 -0.00049 0.00000 0.01797 0.01787 -2.21736 D72 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.96443 0.00123 0.00000 0.02073 0.02084 -2.94359 D74 0.98344 -0.00034 0.00000 -0.00942 -0.00951 0.97393 D75 1.48967 -0.00146 0.00000 -0.01440 -0.01440 1.47527 D76 2.95104 0.00227 0.00000 0.01474 0.01472 2.96576 D77 -0.60466 -0.00279 0.00000 0.01263 0.01259 -0.59207 D78 -1.97882 0.00100 0.00000 0.01110 0.01108 -1.96774 D79 -1.47259 -0.00011 0.00000 0.00611 0.00618 -1.46640 D80 -0.01122 0.00361 0.00000 0.03525 0.03530 0.02409 D81 2.71627 -0.00145 0.00000 0.03314 0.03317 2.74944 Item Value Threshold Converged? Maximum Force 0.021517 0.000450 NO RMS Force 0.003278 0.000300 NO Maximum Displacement 0.064546 0.001800 NO RMS Displacement 0.014863 0.001200 NO Predicted change in Energy=-1.472551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000669 -0.034154 -0.001742 2 6 0 0.000670 -0.034156 1.384696 3 1 0 0.944700 -0.032516 -0.549782 4 1 0 -0.857182 -0.430627 -0.550808 5 1 0 -0.857177 -0.430646 1.933758 6 1 0 0.944705 -0.032521 1.932731 7 1 0 -1.470721 1.811333 -0.362500 8 6 0 -0.452330 1.957037 -0.730116 9 1 0 -0.335050 1.839027 -1.810412 10 6 0 0.469856 2.694028 -0.008146 11 1 0 1.327180 3.136290 -0.527429 12 6 0 0.469869 2.694008 1.391127 13 1 0 1.327200 3.136260 1.910407 14 6 0 -0.452306 1.956997 2.113093 15 1 0 -0.335015 1.838975 3.193387 16 1 0 -1.470707 1.811318 1.745491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386438 0.000000 3 H 1.091579 2.152534 0.000000 4 H 1.092965 2.153898 1.845338 0.000000 5 H 2.153896 1.092966 3.094066 2.484566 0.000000 6 H 2.152532 1.091580 2.482514 3.094067 1.845341 7 H 2.387668 2.936583 3.044522 2.332011 3.267370 8 C 2.168082 2.939811 2.437731 2.428373 3.600161 9 H 2.625415 3.718903 2.594152 2.647746 4.409404 10 C 2.768241 3.098892 2.820087 3.437875 3.910958 11 H 3.476737 3.932885 3.191884 4.182689 4.853029 12 C 3.098887 2.768225 3.380315 3.910949 3.437872 13 H 3.932877 3.476721 4.029886 4.853018 4.182686 14 C 2.939795 2.168050 3.605648 3.600144 2.428357 15 H 3.718891 2.625389 4.376239 4.409393 2.647734 16 H 2.936586 2.387655 3.808175 3.267372 2.332009 6 7 8 9 10 6 H 0.000000 7 H 3.808171 0.000000 8 C 3.605663 1.092470 0.000000 9 H 4.376253 1.840371 1.093033 0.000000 10 C 3.380319 2.161147 1.383772 2.151061 0.000000 11 H 4.029893 3.100156 2.144383 2.468187 1.095562 12 C 2.820065 2.760473 2.427602 3.410094 1.399273 13 H 3.191860 3.840560 3.395535 4.276726 2.147429 14 C 2.437694 2.680849 2.843209 3.927029 2.427603 15 H 2.594115 3.732952 3.927032 5.003799 3.410095 16 H 3.044505 2.107992 2.680850 3.732952 2.760472 11 12 13 14 15 11 H 0.000000 12 C 2.147429 0.000000 13 H 2.437835 1.095561 0.000000 14 C 3.395536 1.383773 2.144385 0.000000 15 H 4.276727 2.151061 2.468187 1.093033 0.000000 16 H 3.840558 2.161146 3.100154 1.092471 1.840371 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 1.493601 -0.693276 -0.244757 2 6 0 1.493651 0.693162 -0.244744 3 1 0 1.347265 -1.241302 -1.177386 4 1 0 2.016859 -1.242368 0.542182 5 1 0 2.016963 1.242198 0.542198 6 1 0 1.347355 1.241211 -1.177368 7 1 0 -0.104560 -1.053996 1.492114 8 6 0 -0.404651 -1.421592 0.508087 9 1 0 -0.306049 -2.501890 0.374094 10 6 0 -1.274258 -0.699585 -0.290231 11 1 0 -1.842721 -1.218840 -1.069641 12 6 0 -1.274193 0.699688 -0.290233 13 1 0 -1.842610 1.218995 -1.069642 14 6 0 -0.404517 1.421617 0.508084 15 1 0 -0.305831 2.501909 0.374099 16 1 0 -0.104474 1.053995 1.492118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3602196 3.7322599 2.3928470 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2088367377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542670095 A.U. after 13 cycles Convg = 0.2506D-08 -V/T = 2.0103 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 -0.002485578 0.005956642 -0.020230306 2 6 -0.002484248 0.005955893 0.020230635 3 1 -0.004409512 -0.004619619 0.003191205 4 1 0.005206411 -0.002744604 0.002957518 5 1 0.005206812 -0.002744057 -0.002957492 6 1 -0.004409998 -0.004620938 -0.003191540 7 1 0.004355690 0.003162600 -0.002722388 8 6 -0.003640615 -0.015954349 -0.002941757 9 1 -0.002221034 0.003237779 0.003322269 10 6 0.006180274 0.014073189 0.005853667 11 1 -0.002985659 -0.003111970 0.001800099 12 6 0.006179056 0.014074132 -0.005852708 13 1 -0.002985513 -0.003112042 -0.001800151 14 6 -0.003641166 -0.015952409 0.002940848 15 1 -0.002220983 0.003237386 -0.003322528 16 1 0.004356062 0.003162366 0.002722626 ------------------------------------------------------------------- Cartesian Forces: Max 0.020230635 RMS 0.007002681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011765236 RMS 0.001834743 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01930 0.00084 0.00234 0.00701 0.00797 Eigenvalues --- 0.00843 0.00981 0.01047 0.01096 0.01168 Eigenvalues --- 0.01478 0.01600 0.01755 0.01847 0.01858 Eigenvalues --- 0.02285 0.02626 0.02955 0.03271 0.04130 Eigenvalues --- 0.04171 0.05177 0.05308 0.05608 0.07442 Eigenvalues --- 0.07782 0.09406 0.10639 0.22445 0.22748 Eigenvalues --- 0.25728 0.25842 0.26680 0.26818 0.27623 Eigenvalues --- 0.27636 0.31460 0.32688 0.32795 0.36060 Eigenvalues --- 0.37752 0.51383 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 D77 1 0.33921 0.33920 0.22249 0.22248 0.17456 D62 R17 R14 D8 D1 1 -0.17456 0.16377 0.16377 0.16230 -0.16230 RFO step: Lambda0=3.056353464D-03 Lambda=-4.75665129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01541439 RMS(Int)= 0.00016485 Iteration 2 RMS(Cart)= 0.00011317 RMS(Int)= 0.00010175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61999 0.01177 0.00000 0.00110 0.00121 2.62119 R2 2.06279 -0.00450 0.00000 -0.00897 -0.00911 2.05367 R3 2.06541 -0.00350 0.00000 -0.00809 -0.00819 2.05721 R4 4.51204 -0.00049 0.00000 0.03390 0.03391 4.54595 R5 4.09708 -0.00147 0.00000 0.08626 0.08624 4.18333 R6 4.96132 -0.00104 0.00000 0.09806 0.09813 5.05945 R7 5.23122 0.00436 0.00000 0.10377 0.10375 5.33496 R8 2.06541 -0.00350 0.00000 -0.00809 -0.00819 2.05721 R9 2.06279 -0.00450 0.00000 -0.00897 -0.00912 2.05367 R10 5.23119 0.00436 0.00000 0.10377 0.10376 5.33494 R11 4.09702 -0.00147 0.00000 0.08628 0.08626 4.18328 R12 4.96127 -0.00104 0.00000 0.09807 0.09814 5.05941 R13 4.51201 -0.00049 0.00000 0.03391 0.03392 4.54593 R14 4.60664 -0.00069 0.00000 0.07307 0.07325 4.67990 R15 4.58896 -0.00112 0.00000 0.07655 0.07662 4.66558 R16 4.58893 -0.00112 0.00000 0.07656 0.07663 4.66556 R17 4.60657 -0.00068 0.00000 0.07309 0.07328 4.67985 R18 2.06447 -0.00401 0.00000 -0.00966 -0.00965 2.05482 R19 2.06553 -0.00262 0.00000 -0.00681 -0.00696 2.05858 R20 2.61495 0.00656 0.00000 -0.00002 -0.00026 2.61469 R21 2.07031 -0.00445 0.00000 -0.00730 -0.00730 2.06302 R22 2.64424 -0.00300 0.00000 0.00580 0.00570 2.64994 R23 2.07031 -0.00445 0.00000 -0.00730 -0.00730 2.06302 R24 2.61495 0.00656 0.00000 -0.00002 -0.00027 2.61469 R25 2.06553 -0.00262 0.00000 -0.00681 -0.00696 2.05858 R26 2.06447 -0.00401 0.00000 -0.00966 -0.00965 2.05482 A1 2.09678 -0.00027 0.00000 0.00077 0.00080 2.09757 A2 2.09713 -0.00023 0.00000 0.00058 0.00055 2.09768 A3 1.72247 0.00003 0.00000 0.00118 0.00115 1.72362 A4 1.91341 -0.00059 0.00000 -0.00437 -0.00434 1.90907 A5 2.33078 -0.00119 0.00000 -0.01592 -0.01572 2.31506 A6 1.57311 -0.00141 0.00000 0.00040 0.00038 1.57349 A7 2.01210 -0.00024 0.00000 -0.00019 -0.00019 2.01191 A8 2.04421 0.00051 0.00000 -0.00703 -0.00705 2.03716 A9 1.33218 0.00146 0.00000 0.00664 0.00660 1.33879 A10 1.42102 0.00149 0.00000 0.00898 0.00888 1.42989 A11 1.28783 0.00128 0.00000 0.00357 0.00360 1.29143 A12 1.38204 0.00134 0.00000 0.00657 0.00642 1.38846 A13 2.08216 0.00178 0.00000 -0.01153 -0.01142 2.07074 A14 0.74608 -0.00117 0.00000 -0.01603 -0.01592 0.73016 A15 0.85311 -0.00011 0.00000 -0.01797 -0.01785 0.83526 A16 0.81883 0.00034 0.00000 -0.01831 -0.01806 0.80077 A17 2.09712 -0.00023 0.00000 0.00058 0.00055 2.09767 A18 2.09677 -0.00027 0.00000 0.00077 0.00080 2.09757 A19 1.57312 -0.00141 0.00000 0.00040 0.00038 1.57349 A20 1.91343 -0.00059 0.00000 -0.00437 -0.00434 1.90908 A21 2.33080 -0.00119 0.00000 -0.01593 -0.01572 2.31508 A22 1.72248 0.00003 0.00000 0.00118 0.00115 1.72363 A23 2.01210 -0.00024 0.00000 -0.00019 -0.00019 2.01191 A24 2.08218 0.00178 0.00000 -0.01154 -0.01143 2.07075 A25 1.38206 0.00134 0.00000 0.00656 0.00641 1.38847 A26 1.28784 0.00128 0.00000 0.00357 0.00360 1.29143 A27 1.42101 0.00149 0.00000 0.00898 0.00888 1.42989 A28 1.33217 0.00146 0.00000 0.00664 0.00661 1.33878 A29 2.04421 0.00051 0.00000 -0.00703 -0.00705 2.03716 A30 0.81884 0.00034 0.00000 -0.01832 -0.01806 0.80078 A31 0.85312 -0.00011 0.00000 -0.01797 -0.01786 0.83526 A32 0.74609 -0.00117 0.00000 -0.01603 -0.01592 0.73016 A33 0.77790 -0.00149 0.00000 -0.01677 -0.01654 0.76136 A34 1.98284 0.00027 0.00000 -0.03094 -0.03085 1.95199 A35 1.49423 0.00141 0.00000 0.01933 0.01935 1.51358 A36 1.58496 0.00143 0.00000 0.02125 0.02115 1.60611 A37 1.25414 0.00152 0.00000 -0.01523 -0.01536 1.23878 A38 1.55551 0.00160 0.00000 0.01795 0.01790 1.57340 A39 2.20962 -0.00005 0.00000 0.00323 0.00332 2.21293 A40 2.00226 -0.00014 0.00000 -0.00110 -0.00098 2.00128 A41 2.11380 -0.00068 0.00000 -0.00329 -0.00324 2.11056 A42 2.09631 -0.00045 0.00000 0.00068 0.00045 2.09676 A43 2.13125 -0.00033 0.00000 -0.01249 -0.01242 2.11883 A44 1.56847 0.00141 0.00000 -0.00040 -0.00037 1.56810 A45 2.08198 -0.00011 0.00000 -0.00559 -0.00563 2.07635 A46 2.11968 0.00054 0.00000 0.00439 0.00438 2.12406 A47 2.06461 -0.00059 0.00000 -0.00246 -0.00262 2.06199 A48 1.56849 0.00141 0.00000 -0.00041 -0.00038 1.56811 A49 2.13125 -0.00033 0.00000 -0.01249 -0.01243 2.11883 A50 2.06461 -0.00059 0.00000 -0.00246 -0.00262 2.06199 A51 2.11968 0.00054 0.00000 0.00439 0.00438 2.12406 A52 2.08198 -0.00011 0.00000 -0.00559 -0.00563 2.07635 A53 0.77791 -0.00149 0.00000 -0.01677 -0.01655 0.76137 A54 2.20963 -0.00005 0.00000 0.00322 0.00331 2.21294 A55 1.55551 0.00160 0.00000 0.01795 0.01789 1.57340 A56 1.25415 0.00152 0.00000 -0.01523 -0.01536 1.23879 A57 1.58497 0.00143 0.00000 0.02125 0.02115 1.60612 A58 1.49423 0.00141 0.00000 0.01932 0.01935 1.51357 A59 1.98286 0.00027 0.00000 -0.03095 -0.03086 1.95201 A60 2.09631 -0.00045 0.00000 0.00069 0.00045 2.09676 A61 2.11379 -0.00068 0.00000 -0.00329 -0.00323 2.11056 A62 2.00226 -0.00014 0.00000 -0.00110 -0.00098 2.00128 D1 -2.71038 0.00202 0.00000 -0.00303 -0.00304 -2.71343 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.39874 0.00093 0.00000 0.01059 0.01045 1.40919 D4 1.79275 0.00132 0.00000 -0.00254 -0.00249 1.79026 D5 1.74639 0.00110 0.00000 -0.00080 -0.00071 1.74568 D6 2.24215 0.00052 0.00000 -0.00783 -0.00786 2.23429 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.71040 -0.00202 0.00000 0.00302 0.00304 2.71343 D9 -2.17404 -0.00109 0.00000 0.01361 0.01349 -2.16056 D10 -1.78004 -0.00070 0.00000 0.00049 0.00055 -1.77949 D11 -1.82640 -0.00091 0.00000 0.00223 0.00233 -1.82407 D12 -1.33064 -0.00149 0.00000 -0.00480 -0.00482 -1.33546 D13 1.33065 0.00149 0.00000 0.00480 0.00481 1.33547 D14 -2.24215 -0.00052 0.00000 0.00782 0.00786 -2.23429 D15 -0.84340 0.00041 0.00000 0.01841 0.01831 -0.82510 D16 -0.44940 0.00079 0.00000 0.00529 0.00537 -0.44403 D17 -0.49576 0.00058 0.00000 0.00703 0.00715 -0.48861 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78005 0.00070 0.00000 -0.00049 -0.00056 1.77949 D20 -1.79276 -0.00132 0.00000 0.00254 0.00249 -1.79027 D21 -0.39401 -0.00039 0.00000 0.01312 0.01294 -0.38108 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D23 -0.04637 -0.00021 0.00000 0.00174 0.00178 -0.04459 D24 0.44939 -0.00079 0.00000 -0.00529 -0.00537 0.44402 D25 1.82640 0.00091 0.00000 -0.00223 -0.00233 1.82407 D26 -1.74640 -0.00111 0.00000 0.00080 0.00071 -1.74570 D27 -0.34766 -0.00018 0.00000 0.01139 0.01116 -0.33650 D28 0.04635 0.00021 0.00000 -0.00174 -0.00178 0.04457 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 0.49574 -0.00058 0.00000 -0.00703 -0.00715 0.48860 D31 2.17405 0.00109 0.00000 -0.01361 -0.01349 2.16056 D32 -1.39875 -0.00093 0.00000 -0.01059 -0.01045 -1.40920 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.39400 0.00039 0.00000 -0.01312 -0.01293 0.38107 D35 0.34764 0.00018 0.00000 -0.01138 -0.01115 0.33649 D36 0.84340 -0.00041 0.00000 -0.01841 -0.01830 0.82509 D37 2.16295 0.00019 0.00000 -0.00863 -0.00863 2.15432 D38 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D39 0.05999 0.00034 0.00000 -0.00856 -0.00863 0.05136 D40 -2.10295 0.00016 0.00000 0.00006 -0.00001 -2.10296 D41 -1.93396 -0.00035 0.00000 -0.01225 -0.01219 -1.94615 D42 2.18629 -0.00054 0.00000 -0.00363 -0.00357 2.18272 D43 -2.34956 0.00150 0.00000 -0.00427 -0.00421 -2.35378 D44 1.77068 0.00131 0.00000 0.00435 0.00441 1.77510 D45 -1.32357 -0.00028 0.00000 -0.00893 -0.00883 -1.33240 D46 2.79668 -0.00047 0.00000 -0.00031 -0.00021 2.79647 D47 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D48 -2.16294 -0.00019 0.00000 0.00863 0.00863 -2.15431 D49 -2.18628 0.00054 0.00000 0.00363 0.00357 -2.18271 D50 1.93396 0.00035 0.00000 0.01225 0.01220 1.94615 D51 2.10296 -0.00016 0.00000 -0.00007 0.00000 2.10297 D52 -0.05999 -0.00034 0.00000 0.00856 0.00863 -0.05135 D53 -2.79667 0.00047 0.00000 0.00030 0.00020 -2.79647 D54 1.32356 0.00028 0.00000 0.00893 0.00883 1.33240 D55 -1.77067 -0.00131 0.00000 -0.00436 -0.00442 -1.77509 D56 2.34956 -0.00150 0.00000 0.00427 0.00421 2.35378 D57 1.46642 -0.00007 0.00000 -0.00581 -0.00588 1.46054 D58 -1.47525 0.00093 0.00000 0.01592 0.01593 -1.45932 D59 1.96774 -0.00055 0.00000 -0.00830 -0.00826 1.95948 D60 -0.97393 0.00045 0.00000 0.01343 0.01355 -0.96038 D61 -2.74946 0.00102 0.00000 -0.02985 -0.02988 -2.77934 D62 0.59206 0.00202 0.00000 -0.00812 -0.00807 0.58399 D63 -0.02407 -0.00254 0.00000 -0.04048 -0.04051 -0.06459 D64 -2.96574 -0.00155 0.00000 -0.01875 -0.01870 -2.98444 D65 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.21736 0.00031 0.00000 -0.01632 -0.01622 2.20114 D67 -0.72624 0.00124 0.00000 0.00556 0.00577 -0.72047 D68 0.72623 -0.00124 0.00000 -0.00556 -0.00576 0.72046 D69 2.94360 -0.00093 0.00000 -0.02188 -0.02198 2.92161 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.21736 -0.00031 0.00000 0.01632 0.01621 -2.20115 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.94359 0.00093 0.00000 0.02188 0.02198 -2.92161 D74 0.97393 -0.00045 0.00000 -0.01343 -0.01355 0.96038 D75 1.47527 -0.00093 0.00000 -0.01593 -0.01594 1.45933 D76 2.96576 0.00155 0.00000 0.01874 0.01869 2.98445 D77 -0.59207 -0.00202 0.00000 0.00813 0.00807 -0.58400 D78 -1.96774 0.00055 0.00000 0.00830 0.00826 -1.95948 D79 -1.46640 0.00007 0.00000 0.00581 0.00587 -1.46053 D80 0.02409 0.00254 0.00000 0.04047 0.04051 0.06459 D81 2.74944 -0.00102 0.00000 0.02986 0.02988 2.77933 Item Value Threshold Converged? Maximum Force 0.011765 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.068729 0.001800 NO RMS Displacement 0.015434 0.001200 NO Predicted change in Energy=-7.621071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000441 -0.066048 -0.002062 2 6 0 0.000443 -0.066052 1.385014 3 1 0 0.939863 -0.068881 -0.548431 4 1 0 -0.856784 -0.454155 -0.549469 5 1 0 -0.856777 -0.454172 1.932418 6 1 0 0.939868 -0.068891 1.931377 7 1 0 -1.458190 1.811522 -0.368259 8 6 0 -0.448055 1.973487 -0.736708 9 1 0 -0.336402 1.874352 -1.815778 10 6 0 0.463076 2.718919 -0.009652 11 1 0 1.323175 3.151219 -0.524587 12 6 0 0.463088 2.718902 1.392634 13 1 0 1.323194 3.151191 1.907566 14 6 0 -0.448033 1.973454 2.119687 15 1 0 -0.336366 1.874300 3.198754 16 1 0 -1.458177 1.811508 1.751252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387076 0.000000 3 H 1.086757 2.149587 0.000000 4 H 1.088629 2.151205 1.837491 0.000000 5 H 2.151204 1.088630 3.087228 2.481887 0.000000 6 H 2.149586 1.086757 2.479808 3.087228 1.837492 7 H 2.405613 2.954126 3.052709 2.351132 3.284537 8 C 2.213720 2.977008 2.476496 2.468920 3.631090 9 H 2.677346 3.758151 2.647862 2.701163 4.443173 10 C 2.823142 3.148839 2.879138 3.478769 3.947424 11 H 3.517594 3.968252 3.242922 4.213260 4.877285 12 C 3.148836 2.823131 3.430274 3.947419 3.478765 13 H 3.968247 3.517582 4.067889 4.877278 4.213257 14 C 2.976998 2.213698 3.635414 3.631082 2.468908 15 H 3.758140 2.677323 4.409774 4.443165 2.701151 16 H 2.954131 2.405604 3.817721 3.284542 2.351129 6 7 8 9 10 6 H 0.000000 7 H 3.817717 0.000000 8 C 3.635425 1.087364 0.000000 9 H 4.409788 1.832394 1.089351 0.000000 10 C 3.430278 2.154816 1.383632 2.148150 0.000000 11 H 4.067897 3.091152 2.137592 2.460032 1.091701 12 C 2.879123 2.759601 2.433089 3.412676 1.402287 13 H 3.242904 3.835387 3.393596 4.271752 2.145317 14 C 2.476469 2.690077 2.856395 3.938295 2.433090 15 H 2.647831 3.739788 3.938296 5.014532 3.412677 16 H 3.052697 2.119511 2.690079 3.739790 2.759600 11 12 13 14 15 11 H 0.000000 12 C 2.145317 0.000000 13 H 2.432153 1.091701 0.000000 14 C 3.393596 1.383633 2.137593 0.000000 15 H 4.271752 2.148150 2.460032 1.089352 0.000000 16 H 3.835386 2.154816 3.091150 1.087365 1.832393 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 1.529169 -0.693568 -0.237396 2 6 0 1.529193 0.693508 -0.237387 3 1 0 1.395828 -1.239927 -1.167317 4 1 0 2.037395 -1.240989 0.554532 5 1 0 2.037447 1.240898 0.554545 6 1 0 1.395874 1.239881 -1.167302 7 1 0 -0.117211 -1.059756 1.477921 8 6 0 -0.423856 -1.428191 0.501916 9 1 0 -0.341963 -2.507261 0.377066 10 6 0 -1.293443 -0.701116 -0.291568 11 1 0 -1.845828 -1.216035 -1.079945 12 6 0 -1.293408 0.701171 -0.291570 13 1 0 -1.845767 1.216117 -1.079947 14 6 0 -0.423783 1.428204 0.501914 15 1 0 -0.341842 2.507271 0.377067 16 1 0 -0.117168 1.059755 1.477924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3491189 3.6152427 2.3351974 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8731562706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757713. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543435078 A.U. after 13 cycles Convg = 0.2375D-08 -V/T = 2.0102 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 -0.001561398 0.003793608 -0.009108393 2 6 -0.001560667 0.003793037 0.009108463 3 1 -0.001587559 -0.002784055 0.001417182 4 1 0.002235174 -0.002044134 0.001348622 5 1 0.002235256 -0.002043873 -0.001348570 6 1 -0.001587611 -0.002784801 -0.001417304 7 1 0.001623803 0.001641167 -0.001233125 8 6 -0.000953839 -0.008318653 -0.001114030 9 1 -0.001183739 0.001829277 0.001157746 10 6 0.002626303 0.007255919 0.002730899 11 1 -0.001198768 -0.001373240 0.000734100 12 6 0.002625720 0.007256495 -0.002730472 13 1 -0.001198700 -0.001373279 -0.000734146 14 6 -0.000954232 -0.008317697 0.001113595 15 1 -0.001183683 0.001829157 -0.001157762 16 1 0.001623940 0.001641072 0.001233194 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108463 RMS 0.003404731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005346137 RMS 0.000860902 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01808 0.00084 0.00234 0.00702 0.00801 Eigenvalues --- 0.00843 0.00981 0.01047 0.01052 0.01168 Eigenvalues --- 0.01463 0.01599 0.01711 0.01844 0.01857 Eigenvalues --- 0.02274 0.02625 0.02955 0.03252 0.04127 Eigenvalues --- 0.04170 0.05176 0.05306 0.05604 0.07437 Eigenvalues --- 0.07780 0.09398 0.10632 0.22430 0.22738 Eigenvalues --- 0.25724 0.25852 0.26673 0.26814 0.27614 Eigenvalues --- 0.27633 0.31439 0.32686 0.32795 0.36050 Eigenvalues --- 0.37740 0.51376 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 D62 1 0.33875 0.33875 0.22250 0.22249 -0.17400 D77 R14 R17 D8 D1 1 0.17400 0.16426 0.16426 0.16325 -0.16325 RFO step: Lambda0=1.016369456D-03 Lambda=-1.72710356D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.01633799 RMS(Int)= 0.00015993 Iteration 2 RMS(Cart)= 0.00011068 RMS(Int)= 0.00009752 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62119 0.00535 0.00000 -0.00159 -0.00149 2.61971 R2 2.05367 -0.00173 0.00000 -0.00416 -0.00429 2.04938 R3 2.05721 -0.00135 0.00000 -0.00379 -0.00389 2.05333 R4 4.54595 -0.00021 0.00000 0.02947 0.02943 4.57538 R5 4.18333 -0.00088 0.00000 0.07988 0.07990 4.26323 R6 5.05945 -0.00030 0.00000 0.10023 0.10028 5.15973 R7 5.33496 0.00228 0.00000 0.10033 0.10028 5.43525 R8 2.05721 -0.00135 0.00000 -0.00379 -0.00389 2.05333 R9 2.05367 -0.00173 0.00000 -0.00416 -0.00429 2.04938 R10 5.33494 0.00228 0.00000 0.10034 0.10030 5.43524 R11 4.18328 -0.00088 0.00000 0.07990 0.07992 4.26321 R12 5.05941 -0.00030 0.00000 0.10025 0.10029 5.15970 R13 4.54593 -0.00021 0.00000 0.02948 0.02944 4.57538 R14 4.67990 -0.00019 0.00000 0.07941 0.07958 4.75948 R15 4.66558 -0.00034 0.00000 0.08142 0.08149 4.74707 R16 4.66556 -0.00034 0.00000 0.08143 0.08150 4.74706 R17 4.67985 -0.00019 0.00000 0.07944 0.07961 4.75945 R18 2.05482 -0.00161 0.00000 -0.00500 -0.00494 2.04988 R19 2.05858 -0.00098 0.00000 -0.00333 -0.00344 2.05514 R20 2.61469 0.00326 0.00000 -0.00125 -0.00146 2.61323 R21 2.06302 -0.00183 0.00000 -0.00402 -0.00402 2.05900 R22 2.64994 -0.00128 0.00000 0.00682 0.00672 2.65665 R23 2.06302 -0.00183 0.00000 -0.00402 -0.00402 2.05900 R24 2.61469 0.00326 0.00000 -0.00125 -0.00146 2.61323 R25 2.05858 -0.00098 0.00000 -0.00333 -0.00344 2.05514 R26 2.05482 -0.00161 0.00000 -0.00500 -0.00494 2.04988 A1 2.09757 -0.00015 0.00000 -0.00078 -0.00077 2.09680 A2 2.09768 -0.00018 0.00000 -0.00174 -0.00174 2.09594 A3 1.72362 0.00000 0.00000 0.00169 0.00166 1.72528 A4 1.90907 -0.00024 0.00000 -0.00340 -0.00340 1.90568 A5 2.31506 -0.00049 0.00000 -0.01433 -0.01417 2.30089 A6 1.57349 -0.00062 0.00000 0.00074 0.00071 1.57419 A7 2.01191 -0.00010 0.00000 -0.00059 -0.00062 2.01129 A8 2.03716 0.00038 0.00000 -0.00061 -0.00063 2.03653 A9 1.33879 0.00076 0.00000 0.01095 0.01098 1.34976 A10 1.42989 0.00077 0.00000 0.01415 0.01407 1.44396 A11 1.29143 0.00067 0.00000 0.00640 0.00645 1.29788 A12 1.38846 0.00071 0.00000 0.01063 0.01050 1.39896 A13 2.07074 0.00094 0.00000 -0.00680 -0.00670 2.06404 A14 0.73016 -0.00048 0.00000 -0.01444 -0.01437 0.71578 A15 0.83526 -0.00001 0.00000 -0.01636 -0.01627 0.81899 A16 0.80077 0.00019 0.00000 -0.01732 -0.01709 0.78369 A17 2.09767 -0.00018 0.00000 -0.00174 -0.00174 2.09594 A18 2.09757 -0.00015 0.00000 -0.00078 -0.00077 2.09680 A19 1.57349 -0.00062 0.00000 0.00074 0.00070 1.57420 A20 1.90908 -0.00024 0.00000 -0.00341 -0.00340 1.90568 A21 2.31508 -0.00049 0.00000 -0.01434 -0.01418 2.30090 A22 1.72363 0.00000 0.00000 0.00168 0.00166 1.72529 A23 2.01191 -0.00010 0.00000 -0.00059 -0.00062 2.01129 A24 2.07075 0.00094 0.00000 -0.00681 -0.00671 2.06404 A25 1.38847 0.00071 0.00000 0.01063 0.01049 1.39896 A26 1.29143 0.00067 0.00000 0.00640 0.00644 1.29788 A27 1.42989 0.00077 0.00000 0.01416 0.01407 1.44396 A28 1.33878 0.00076 0.00000 0.01096 0.01098 1.34976 A29 2.03716 0.00038 0.00000 -0.00060 -0.00063 2.03653 A30 0.80078 0.00019 0.00000 -0.01732 -0.01709 0.78369 A31 0.83526 -0.00001 0.00000 -0.01636 -0.01627 0.81899 A32 0.73016 -0.00048 0.00000 -0.01444 -0.01438 0.71579 A33 0.76136 -0.00058 0.00000 -0.01547 -0.01526 0.74610 A34 1.95199 0.00023 0.00000 -0.03073 -0.03063 1.92136 A35 1.51358 0.00076 0.00000 0.02189 0.02194 1.53552 A36 1.60611 0.00077 0.00000 0.02281 0.02270 1.62881 A37 1.23878 0.00070 0.00000 -0.01665 -0.01675 1.22202 A38 1.57340 0.00082 0.00000 0.02091 0.02084 1.59424 A39 2.21293 0.00017 0.00000 0.00518 0.00523 2.21817 A40 2.00128 -0.00011 0.00000 -0.00176 -0.00164 1.99963 A41 2.11056 -0.00035 0.00000 -0.00324 -0.00317 2.10739 A42 2.09676 -0.00026 0.00000 -0.00065 -0.00096 2.09579 A43 2.11883 -0.00008 0.00000 -0.00564 -0.00558 2.11325 A44 1.56810 0.00062 0.00000 -0.00073 -0.00070 1.56739 A45 2.07635 -0.00001 0.00000 -0.00417 -0.00421 2.07213 A46 2.12406 0.00016 0.00000 0.00428 0.00428 2.12834 A47 2.06199 -0.00026 0.00000 -0.00319 -0.00327 2.05872 A48 1.56811 0.00062 0.00000 -0.00074 -0.00071 1.56740 A49 2.11883 -0.00008 0.00000 -0.00564 -0.00558 2.11324 A50 2.06199 -0.00026 0.00000 -0.00319 -0.00327 2.05872 A51 2.12406 0.00016 0.00000 0.00428 0.00428 2.12834 A52 2.07635 -0.00001 0.00000 -0.00417 -0.00421 2.07213 A53 0.76137 -0.00058 0.00000 -0.01547 -0.01526 0.74611 A54 2.21294 0.00017 0.00000 0.00518 0.00523 2.21817 A55 1.57340 0.00082 0.00000 0.02091 0.02083 1.59424 A56 1.23879 0.00070 0.00000 -0.01666 -0.01676 1.22203 A57 1.60612 0.00077 0.00000 0.02281 0.02269 1.62881 A58 1.51357 0.00076 0.00000 0.02189 0.02194 1.53551 A59 1.95201 0.00023 0.00000 -0.03074 -0.03064 1.92137 A60 2.09676 -0.00026 0.00000 -0.00065 -0.00096 2.09579 A61 2.11056 -0.00035 0.00000 -0.00324 -0.00317 2.10739 A62 2.00128 -0.00011 0.00000 -0.00175 -0.00164 1.99963 D1 -2.71343 0.00118 0.00000 0.00845 0.00843 -2.70500 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.40919 0.00054 0.00000 0.01693 0.01680 1.42599 D4 1.79026 0.00071 0.00000 0.00383 0.00386 1.79412 D5 1.74568 0.00065 0.00000 0.00542 0.00551 1.75120 D6 2.23429 0.00040 0.00000 0.00014 0.00009 2.23438 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.71343 -0.00118 0.00000 -0.00846 -0.00844 2.70500 D9 -2.16056 -0.00064 0.00000 0.00847 0.00836 -2.15219 D10 -1.77949 -0.00047 0.00000 -0.00463 -0.00458 -1.78406 D11 -1.82407 -0.00053 0.00000 -0.00304 -0.00292 -1.82699 D12 -1.33546 -0.00078 0.00000 -0.00832 -0.00835 -1.34381 D13 1.33547 0.00078 0.00000 0.00831 0.00834 1.34381 D14 -2.23429 -0.00040 0.00000 -0.00014 -0.00009 -2.23438 D15 -0.82510 0.00014 0.00000 0.01679 0.01671 -0.80839 D16 -0.44403 0.00031 0.00000 0.00369 0.00377 -0.44026 D17 -0.48861 0.00025 0.00000 0.00528 0.00543 -0.48318 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.77949 0.00047 0.00000 0.00463 0.00457 1.78406 D20 -1.79027 -0.00071 0.00000 -0.00383 -0.00386 -1.79413 D21 -0.38108 -0.00017 0.00000 0.01311 0.01294 -0.36813 D22 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.04459 -0.00006 0.00000 0.00159 0.00166 -0.04293 D24 0.44402 -0.00031 0.00000 -0.00369 -0.00377 0.44025 D25 1.82407 0.00053 0.00000 0.00304 0.00292 1.82698 D26 -1.74570 -0.00065 0.00000 -0.00542 -0.00551 -1.75121 D27 -0.33650 -0.00011 0.00000 0.01152 0.01129 -0.32521 D28 0.04457 0.00006 0.00000 -0.00159 -0.00165 0.04292 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D30 0.48860 -0.00025 0.00000 -0.00528 -0.00542 0.48317 D31 2.16056 0.00064 0.00000 -0.00848 -0.00837 2.15220 D32 -1.40920 -0.00054 0.00000 -0.01693 -0.01680 -1.42600 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.38107 0.00017 0.00000 -0.01310 -0.01294 0.36813 D35 0.33649 0.00011 0.00000 -0.01151 -0.01128 0.32520 D36 0.82509 -0.00014 0.00000 -0.01679 -0.01671 0.80838 D37 2.15432 0.00010 0.00000 -0.00674 -0.00675 2.14757 D38 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D39 0.05136 0.00022 0.00000 -0.00470 -0.00480 0.04656 D40 -2.10296 0.00012 0.00000 0.00204 0.00195 -2.10101 D41 -1.94615 -0.00016 0.00000 -0.01097 -0.01093 -1.95708 D42 2.18272 -0.00026 0.00000 -0.00423 -0.00419 2.17854 D43 -2.35378 0.00068 0.00000 -0.00211 -0.00204 -2.35582 D44 1.77510 0.00057 0.00000 0.00463 0.00470 1.77980 D45 -1.33240 -0.00011 0.00000 -0.00569 -0.00562 -1.33802 D46 2.79647 -0.00021 0.00000 0.00105 0.00112 2.79759 D47 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D48 -2.15431 -0.00010 0.00000 0.00674 0.00675 -2.14756 D49 -2.18271 0.00026 0.00000 0.00423 0.00418 -2.17853 D50 1.94615 0.00016 0.00000 0.01097 0.01093 1.95709 D51 2.10297 -0.00012 0.00000 -0.00205 -0.00195 2.10102 D52 -0.05135 -0.00022 0.00000 0.00470 0.00480 -0.04655 D53 -2.79647 0.00021 0.00000 -0.00105 -0.00112 -2.79759 D54 1.33240 0.00011 0.00000 0.00570 0.00563 1.33802 D55 -1.77509 -0.00057 0.00000 -0.00464 -0.00471 -1.77979 D56 2.35378 -0.00068 0.00000 0.00211 0.00205 2.35582 D57 1.46054 -0.00009 0.00000 0.00073 0.00067 1.46121 D58 -1.45932 0.00048 0.00000 0.01736 0.01740 -1.44191 D59 1.95948 -0.00021 0.00000 0.00030 0.00035 1.95983 D60 -0.96038 0.00036 0.00000 0.01693 0.01708 -0.94330 D61 -2.77934 0.00060 0.00000 -0.02200 -0.02202 -2.80136 D62 0.58399 0.00117 0.00000 -0.00536 -0.00529 0.57870 D63 -0.06459 -0.00141 0.00000 -0.03779 -0.03781 -0.10239 D64 -2.98444 -0.00085 0.00000 -0.02115 -0.02108 -3.00552 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.20114 0.00021 0.00000 -0.00848 -0.00839 2.19276 D67 -0.72047 0.00074 0.00000 0.00815 0.00835 -0.71212 D68 0.72046 -0.00074 0.00000 -0.00815 -0.00835 0.71212 D69 2.92161 -0.00053 0.00000 -0.01663 -0.01674 2.90488 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.20115 -0.00021 0.00000 0.00848 0.00839 -2.19276 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.92161 0.00053 0.00000 0.01663 0.01673 -2.90488 D74 0.96038 -0.00036 0.00000 -0.01694 -0.01708 0.94330 D75 1.45933 -0.00048 0.00000 -0.01737 -0.01741 1.44192 D76 2.98445 0.00085 0.00000 0.02115 0.02107 3.00552 D77 -0.58400 -0.00117 0.00000 0.00537 0.00529 -0.57871 D78 -1.95948 0.00021 0.00000 -0.00030 -0.00035 -1.95983 D79 -1.46053 0.00009 0.00000 -0.00074 -0.00068 -1.46121 D80 0.06459 0.00141 0.00000 0.03778 0.03780 0.10239 D81 2.77933 -0.00060 0.00000 0.02200 0.02202 2.80135 Item Value Threshold Converged? Maximum Force 0.005346 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.077978 0.001800 NO RMS Displacement 0.016360 0.001200 NO Predicted change in Energy=-3.808464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001415 -0.095874 -0.001670 2 6 0 -0.001411 -0.095881 1.384618 3 1 0 0.936358 -0.110139 -0.546174 4 1 0 -0.859338 -0.480415 -0.546406 5 1 0 -0.859330 -0.480431 1.929354 6 1 0 0.936366 -0.110155 1.929116 7 1 0 -1.446128 1.811002 -0.374211 8 6 0 -0.441652 1.988835 -0.743104 9 1 0 -0.335977 1.910896 -1.822681 10 6 0 0.456861 2.743576 -0.011429 11 1 0 1.318414 3.172528 -0.522213 12 6 0 0.456871 2.743562 1.394412 13 1 0 1.318432 3.172503 1.905193 14 6 0 -0.441632 1.988808 2.126086 15 1 0 -0.335942 1.910849 3.205660 16 1 0 -1.446115 1.810988 1.757204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386288 0.000000 3 H 1.084485 2.146526 0.000000 4 H 1.086573 2.147733 1.833474 0.000000 5 H 2.147733 1.086573 3.080560 2.475760 0.000000 6 H 2.146525 1.084484 2.475290 3.080560 1.833474 7 H 2.421189 2.969325 3.065386 2.371617 3.301728 8 C 2.256002 3.011155 2.518608 2.512041 3.662481 9 H 2.730410 3.798139 2.707931 2.760645 4.479968 10 C 2.876210 3.197104 2.942713 3.523166 3.986630 11 H 3.563055 4.007548 3.304912 4.252903 4.908856 12 C 3.197103 2.876205 3.484163 3.986629 3.523163 13 H 4.007544 3.563049 4.114720 4.908852 4.252900 14 C 3.011151 2.255991 3.666798 3.662479 2.512034 15 H 3.798132 2.730397 4.447403 4.479964 2.760636 16 H 2.969330 2.421185 3.830465 3.301735 2.371614 6 7 8 9 10 6 H 0.000000 7 H 3.830461 0.000000 8 C 3.666804 1.084748 0.000000 9 H 4.447413 1.827698 1.087533 0.000000 10 C 3.484167 2.150040 1.382862 2.145363 0.000000 11 H 4.114728 3.085182 2.132546 2.453556 1.089575 12 C 2.942707 2.760272 2.438428 3.416377 1.405841 13 H 3.304904 3.833035 3.392999 4.269164 2.144696 14 C 2.518595 2.700391 2.869190 3.950948 2.438428 15 H 2.707912 3.749394 3.950948 5.028341 3.416377 16 H 3.065380 2.131415 2.700392 3.749396 2.760272 11 12 13 14 15 11 H 0.000000 12 C 2.144696 0.000000 13 H 2.427406 1.089575 0.000000 14 C 3.392999 1.382862 2.132546 0.000000 15 H 4.269165 2.145363 2.453557 1.087533 0.000000 16 H 3.833035 2.150039 3.085181 1.084748 1.827698 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 1.562633 -0.693156 -0.230360 2 6 0 1.562642 0.693132 -0.230354 3 1 0 1.446927 -1.237653 -1.161081 4 1 0 2.062248 -1.237899 0.566058 5 1 0 2.062267 1.237861 0.566067 6 1 0 1.446946 1.237637 -1.161071 7 1 0 -0.125862 -1.065707 1.464441 8 6 0 -0.441051 -1.434592 0.494256 9 1 0 -0.378495 -2.514169 0.378800 10 6 0 -1.312919 -0.702909 -0.291106 11 1 0 -1.857022 -1.213687 -1.084978 12 6 0 -1.312904 0.702931 -0.291107 13 1 0 -1.856995 1.213719 -1.084980 14 6 0 -0.441022 1.434597 0.494255 15 1 0 -0.378443 2.514172 0.378798 16 1 0 -0.125846 1.065708 1.464442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408811 3.5056873 2.2800446 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5675815745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543830653 A.U. after 13 cycles Convg = 0.1772D-08 -V/T = 2.0102 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 -0.000519122 0.001157993 -0.001915821 2 6 -0.000518886 0.001157752 0.001915819 3 1 -0.000221574 -0.000929693 0.000312889 4 1 0.000480431 -0.000769364 0.000299419 5 1 0.000480412 -0.000769357 -0.000299400 6 1 -0.000221505 -0.000929947 -0.000312932 7 1 0.000317830 0.000414712 -0.000322345 8 6 -0.000170836 -0.002128819 -0.000221132 9 1 -0.000341934 0.000520018 0.000112166 10 6 0.000707533 0.001939379 0.000683366 11 1 -0.000252355 -0.000204224 0.000123702 12 6 0.000707451 0.001939639 -0.000683303 13 1 -0.000252349 -0.000204218 -0.000123712 14 6 -0.000171043 -0.002128656 0.000221022 15 1 -0.000341925 0.000520083 -0.000112086 16 1 0.000317872 0.000414701 0.000322348 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128819 RMS 0.000852464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001158184 RMS 0.000216942 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01731 0.00084 0.00234 0.00694 0.00800 Eigenvalues --- 0.00843 0.00980 0.01010 0.01047 0.01167 Eigenvalues --- 0.01452 0.01598 0.01689 0.01843 0.01857 Eigenvalues --- 0.02266 0.02623 0.02954 0.03234 0.04123 Eigenvalues --- 0.04169 0.05174 0.05304 0.05597 0.07427 Eigenvalues --- 0.07777 0.09386 0.10621 0.22407 0.22715 Eigenvalues --- 0.25718 0.25846 0.26666 0.26797 0.27603 Eigenvalues --- 0.27627 0.31411 0.32683 0.32795 0.36026 Eigenvalues --- 0.37719 0.51371 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 D62 1 0.33827 0.33827 0.22094 0.22093 -0.17366 D77 D8 D1 R14 R17 1 0.17366 0.16456 -0.16456 0.16365 0.16365 RFO step: Lambda0=7.568133228D-05 Lambda=-1.95870911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00808781 RMS(Int)= 0.00003534 Iteration 2 RMS(Cart)= 0.00002513 RMS(Int)= 0.00002004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61971 0.00116 0.00000 -0.00080 -0.00078 2.61892 R2 2.04938 -0.00029 0.00000 -0.00052 -0.00054 2.04884 R3 2.05333 -0.00022 0.00000 -0.00049 -0.00051 2.05281 R4 4.57538 -0.00006 0.00000 0.00864 0.00863 4.58401 R5 4.26323 -0.00023 0.00000 0.03090 0.03091 4.29414 R6 5.15973 0.00002 0.00000 0.04296 0.04297 5.20269 R7 5.43525 0.00070 0.00000 0.04335 0.04333 5.47858 R8 2.05333 -0.00022 0.00000 -0.00049 -0.00051 2.05281 R9 2.04938 -0.00029 0.00000 -0.00052 -0.00054 2.04884 R10 5.43524 0.00070 0.00000 0.04335 0.04334 5.47858 R11 4.26321 -0.00023 0.00000 0.03092 0.03093 4.29413 R12 5.15970 0.00002 0.00000 0.04298 0.04298 5.20268 R13 4.57538 -0.00006 0.00000 0.00865 0.00864 4.58401 R14 4.75948 0.00004 0.00000 0.03811 0.03814 4.79762 R15 4.74707 0.00000 0.00000 0.03718 0.03720 4.78427 R16 4.74706 0.00000 0.00000 0.03719 0.03721 4.78427 R17 4.75945 0.00004 0.00000 0.03813 0.03816 4.79762 R18 2.04988 -0.00035 0.00000 -0.00116 -0.00114 2.04874 R19 2.05514 -0.00013 0.00000 -0.00037 -0.00037 2.05477 R20 2.61323 0.00094 0.00000 0.00006 0.00003 2.61326 R21 2.05900 -0.00034 0.00000 -0.00087 -0.00087 2.05813 R22 2.65665 -0.00023 0.00000 0.00269 0.00267 2.65932 R23 2.05900 -0.00034 0.00000 -0.00087 -0.00087 2.05813 R24 2.61323 0.00094 0.00000 0.00006 0.00003 2.61326 R25 2.05514 -0.00013 0.00000 -0.00037 -0.00037 2.05477 R26 2.04988 -0.00035 0.00000 -0.00116 -0.00114 2.04874 A1 2.09680 -0.00004 0.00000 -0.00130 -0.00132 2.09549 A2 2.09594 -0.00006 0.00000 -0.00171 -0.00171 2.09422 A3 1.72528 0.00002 0.00000 0.00097 0.00096 1.72625 A4 1.90568 -0.00003 0.00000 -0.00118 -0.00118 1.90450 A5 2.30089 -0.00008 0.00000 -0.00564 -0.00561 2.29528 A6 1.57419 -0.00013 0.00000 0.00029 0.00029 1.57448 A7 2.01129 -0.00003 0.00000 -0.00095 -0.00098 2.01031 A8 2.03653 0.00013 0.00000 0.00363 0.00362 2.04015 A9 1.34976 0.00021 0.00000 0.00782 0.00784 1.35761 A10 1.44396 0.00020 0.00000 0.00968 0.00966 1.45362 A11 1.29788 0.00018 0.00000 0.00458 0.00459 1.30247 A12 1.39896 0.00018 0.00000 0.00675 0.00673 1.40569 A13 2.06404 0.00027 0.00000 -0.00037 -0.00035 2.06368 A14 0.71578 -0.00010 0.00000 -0.00572 -0.00571 0.71007 A15 0.81899 0.00002 0.00000 -0.00647 -0.00646 0.81253 A16 0.78369 0.00007 0.00000 -0.00700 -0.00696 0.77672 A17 2.09594 -0.00006 0.00000 -0.00171 -0.00171 2.09422 A18 2.09680 -0.00004 0.00000 -0.00130 -0.00131 2.09549 A19 1.57420 -0.00013 0.00000 0.00029 0.00029 1.57448 A20 1.90568 -0.00003 0.00000 -0.00118 -0.00118 1.90450 A21 2.30090 -0.00008 0.00000 -0.00564 -0.00562 2.29528 A22 1.72529 0.00002 0.00000 0.00096 0.00096 1.72625 A23 2.01129 -0.00003 0.00000 -0.00095 -0.00098 2.01031 A24 2.06404 0.00027 0.00000 -0.00037 -0.00036 2.06368 A25 1.39896 0.00018 0.00000 0.00675 0.00673 1.40569 A26 1.29788 0.00018 0.00000 0.00458 0.00459 1.30247 A27 1.44396 0.00020 0.00000 0.00968 0.00966 1.45362 A28 1.34976 0.00021 0.00000 0.00782 0.00785 1.35760 A29 2.03653 0.00013 0.00000 0.00363 0.00363 2.04015 A30 0.78369 0.00007 0.00000 -0.00700 -0.00696 0.77672 A31 0.81899 0.00002 0.00000 -0.00647 -0.00646 0.81253 A32 0.71579 -0.00010 0.00000 -0.00572 -0.00571 0.71007 A33 0.74610 -0.00011 0.00000 -0.00663 -0.00659 0.73951 A34 1.92136 0.00007 0.00000 -0.01399 -0.01397 1.90739 A35 1.53552 0.00021 0.00000 0.01070 0.01072 1.54624 A36 1.62881 0.00021 0.00000 0.01153 0.01151 1.64032 A37 1.22202 0.00015 0.00000 -0.00811 -0.00813 1.21390 A38 1.59424 0.00021 0.00000 0.01015 0.01013 1.60437 A39 2.21817 0.00009 0.00000 0.00368 0.00368 2.22184 A40 1.99963 -0.00005 0.00000 -0.00127 -0.00125 1.99838 A41 2.10739 -0.00008 0.00000 -0.00135 -0.00134 2.10605 A42 2.09579 -0.00008 0.00000 -0.00088 -0.00096 2.09483 A43 2.11325 0.00003 0.00000 0.00361 0.00362 2.11687 A44 1.56739 0.00013 0.00000 -0.00029 -0.00029 1.56711 A45 2.07213 0.00003 0.00000 -0.00099 -0.00098 2.07115 A46 2.12834 0.00000 0.00000 0.00164 0.00164 2.12998 A47 2.05872 -0.00006 0.00000 -0.00097 -0.00098 2.05774 A48 1.56740 0.00013 0.00000 -0.00030 -0.00029 1.56711 A49 2.11324 0.00003 0.00000 0.00361 0.00362 2.11687 A50 2.05872 -0.00006 0.00000 -0.00097 -0.00098 2.05774 A51 2.12834 0.00000 0.00000 0.00164 0.00164 2.12998 A52 2.07213 0.00003 0.00000 -0.00099 -0.00098 2.07115 A53 0.74611 -0.00011 0.00000 -0.00663 -0.00660 0.73951 A54 2.21817 0.00009 0.00000 0.00367 0.00367 2.22184 A55 1.59424 0.00021 0.00000 0.01015 0.01013 1.60437 A56 1.22203 0.00015 0.00000 -0.00812 -0.00813 1.21390 A57 1.62881 0.00021 0.00000 0.01153 0.01151 1.64032 A58 1.53551 0.00021 0.00000 0.01071 0.01072 1.54623 A59 1.92137 0.00007 0.00000 -0.01399 -0.01398 1.90739 A60 2.09579 -0.00008 0.00000 -0.00088 -0.00096 2.09483 A61 2.10739 -0.00008 0.00000 -0.00135 -0.00133 2.10605 A62 1.99963 -0.00005 0.00000 -0.00127 -0.00125 1.99838 D1 -2.70500 0.00037 0.00000 0.01059 0.01058 -2.69442 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.42599 0.00016 0.00000 0.01150 0.01147 1.43746 D4 1.79412 0.00022 0.00000 0.00572 0.00572 1.79984 D5 1.75120 0.00022 0.00000 0.00647 0.00649 1.75768 D6 2.23438 0.00015 0.00000 0.00480 0.00478 2.23916 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.70500 -0.00037 0.00000 -0.01059 -0.01058 2.69442 D9 -2.15219 -0.00021 0.00000 0.00090 0.00089 -2.15131 D10 -1.78406 -0.00016 0.00000 -0.00487 -0.00486 -1.78892 D11 -1.82699 -0.00016 0.00000 -0.00412 -0.00409 -1.83108 D12 -1.34381 -0.00022 0.00000 -0.00579 -0.00580 -1.34961 D13 1.34381 0.00022 0.00000 0.00579 0.00579 1.34960 D14 -2.23438 -0.00015 0.00000 -0.00480 -0.00478 -2.23916 D15 -0.80839 0.00001 0.00000 0.00669 0.00669 -0.80170 D16 -0.44026 0.00006 0.00000 0.00092 0.00094 -0.43932 D17 -0.48318 0.00006 0.00000 0.00167 0.00170 -0.48148 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78406 0.00016 0.00000 0.00487 0.00486 1.78892 D20 -1.79413 -0.00022 0.00000 -0.00572 -0.00572 -1.79985 D21 -0.36813 -0.00005 0.00000 0.00578 0.00575 -0.36239 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.04293 0.00000 0.00000 0.00075 0.00077 -0.04216 D24 0.44025 -0.00006 0.00000 -0.00092 -0.00094 0.43932 D25 1.82698 0.00016 0.00000 0.00412 0.00410 1.83108 D26 -1.75121 -0.00022 0.00000 -0.00646 -0.00648 -1.75769 D27 -0.32521 -0.00005 0.00000 0.00503 0.00499 -0.32023 D28 0.04292 0.00000 0.00000 -0.00074 -0.00076 0.04216 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 0.48317 -0.00006 0.00000 -0.00166 -0.00170 0.48147 D31 2.15220 0.00021 0.00000 -0.00091 -0.00089 2.15130 D32 -1.42600 -0.00016 0.00000 -0.01149 -0.01146 -1.43746 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.36813 0.00005 0.00000 -0.00577 -0.00574 0.36238 D35 0.32520 0.00005 0.00000 -0.00502 -0.00498 0.32022 D36 0.80838 -0.00001 0.00000 -0.00669 -0.00668 0.80170 D37 2.14757 0.00003 0.00000 -0.00001 -0.00001 2.14756 D38 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.04656 0.00007 0.00000 0.00203 0.00201 0.04858 D40 -2.10101 0.00004 0.00000 0.00204 0.00202 -2.09899 D41 -1.95708 -0.00003 0.00000 -0.00200 -0.00200 -1.95908 D42 2.17854 -0.00006 0.00000 -0.00200 -0.00199 2.17654 D43 -2.35582 0.00017 0.00000 0.00231 0.00233 -2.35350 D44 1.77980 0.00014 0.00000 0.00231 0.00233 1.78213 D45 -1.33802 -0.00003 0.00000 0.00101 0.00102 -1.33700 D46 2.79759 -0.00006 0.00000 0.00102 0.00103 2.79862 D47 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -2.14756 -0.00003 0.00000 0.00000 0.00000 -2.14756 D49 -2.17853 0.00006 0.00000 0.00199 0.00199 -2.17654 D50 1.95709 0.00003 0.00000 0.00200 0.00200 1.95908 D51 2.10102 -0.00004 0.00000 -0.00205 -0.00202 2.09899 D52 -0.04655 -0.00007 0.00000 -0.00204 -0.00202 -0.04857 D53 -2.79759 0.00006 0.00000 -0.00102 -0.00103 -2.79862 D54 1.33802 0.00003 0.00000 -0.00101 -0.00102 1.33700 D55 -1.77979 -0.00014 0.00000 -0.00232 -0.00233 -1.78213 D56 2.35582 -0.00017 0.00000 -0.00231 -0.00233 2.35350 D57 1.46121 -0.00001 0.00000 0.00712 0.00711 1.46832 D58 -1.44191 0.00014 0.00000 0.00882 0.00883 -1.43308 D59 1.95983 -0.00001 0.00000 0.00765 0.00767 1.96750 D60 -0.94330 0.00013 0.00000 0.00935 0.00939 -0.93391 D61 -2.80136 0.00019 0.00000 -0.00242 -0.00242 -2.80378 D62 0.57870 0.00034 0.00000 -0.00072 -0.00070 0.57800 D63 -0.10239 -0.00037 0.00000 -0.01189 -0.01189 -0.11429 D64 -3.00552 -0.00022 0.00000 -0.01019 -0.01017 -3.01569 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.19276 0.00010 0.00000 0.00375 0.00377 2.19652 D67 -0.71212 0.00023 0.00000 0.00544 0.00548 -0.70664 D68 0.71212 -0.00023 0.00000 -0.00544 -0.00548 0.70664 D69 2.90488 -0.00013 0.00000 -0.00169 -0.00171 2.90316 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.19276 -0.00010 0.00000 -0.00375 -0.00376 -2.19652 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.90488 0.00013 0.00000 0.00169 0.00171 -2.90317 D74 0.94330 -0.00013 0.00000 -0.00935 -0.00939 0.93391 D75 1.44192 -0.00014 0.00000 -0.00882 -0.00884 1.43308 D76 3.00552 0.00022 0.00000 0.01019 0.01017 3.01569 D77 -0.57871 -0.00034 0.00000 0.00072 0.00071 -0.57800 D78 -1.95983 0.00001 0.00000 -0.00765 -0.00767 -1.96750 D79 -1.46121 0.00001 0.00000 -0.00712 -0.00712 -1.46832 D80 0.10239 0.00037 0.00000 0.01189 0.01189 0.11428 D81 2.80135 -0.00019 0.00000 0.00242 0.00243 2.80378 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.041563 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-6.142527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003549 -0.108105 -0.001464 2 6 0 -0.003542 -0.108115 1.384411 3 1 0 0.934491 -0.132131 -0.544592 4 1 0 -0.862038 -0.493087 -0.544453 5 1 0 -0.862026 -0.493104 1.927403 6 1 0 0.934503 -0.132149 1.927530 7 1 0 -1.440021 1.810177 -0.377012 8 6 0 -0.437329 1.994632 -0.745740 9 1 0 -0.334623 1.926828 -1.826088 10 6 0 0.455319 2.754470 -0.012134 11 1 0 1.314873 3.187624 -0.521759 12 6 0 0.455328 2.754458 1.395119 13 1 0 1.314889 3.187603 1.904740 14 6 0 -0.437311 1.994608 2.128723 15 1 0 -0.334592 1.926785 3.209069 16 1 0 -1.440008 1.810161 1.760004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385875 0.000000 3 H 1.084198 2.145119 0.000000 4 H 1.086302 2.146098 1.832432 0.000000 5 H 2.146097 1.086302 3.077099 2.471856 0.000000 6 H 2.145119 1.084198 2.472122 3.077099 1.832432 7 H 2.425756 2.974209 3.072287 2.380572 3.309004 8 C 2.272358 3.024443 2.538793 2.531726 3.676260 9 H 2.753146 3.815483 2.737187 2.788681 4.496990 10 C 2.899139 3.217963 2.974152 3.544773 4.005489 11 H 3.587586 4.029094 3.341554 4.276341 4.927986 12 C 3.217962 2.899138 3.510623 4.005489 3.544772 13 H 4.029092 3.587584 4.143014 4.927985 4.276340 14 C 3.024442 2.272356 3.681233 3.676261 2.531724 15 H 3.815480 2.753142 4.465387 4.496989 2.788677 16 H 2.974211 2.425755 3.836914 3.309007 2.380571 6 7 8 9 10 6 H 0.000000 7 H 3.836913 0.000000 8 C 3.681235 1.084147 0.000000 9 H 4.465391 1.826290 1.087335 0.000000 10 C 3.510624 2.148753 1.382878 2.144629 0.000000 11 H 4.143017 3.083465 2.131575 2.451881 1.089116 12 C 2.974150 2.761242 2.440788 3.418358 1.407252 13 H 3.341552 3.833174 3.393890 4.269605 2.144964 14 C 2.538789 2.705208 2.874463 3.956725 2.440788 15 H 2.737180 3.754403 3.956725 5.035157 3.418358 16 H 3.072285 2.137016 2.705208 3.754404 2.761242 11 12 13 14 15 11 H 0.000000 12 C 2.144964 0.000000 13 H 2.426499 1.089116 0.000000 14 C 3.393890 1.382878 2.131575 0.000000 15 H 4.269605 2.144629 2.451882 1.087335 0.000000 16 H 3.833174 2.148753 3.083464 1.084147 1.826290 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 1.576391 -0.692941 -0.227418 2 6 0 1.576394 0.692934 -0.227417 3 1 0 1.471807 -1.236063 -1.159923 4 1 0 2.075252 -1.235933 0.570297 5 1 0 2.075256 1.235923 0.570300 6 1 0 1.471812 1.236059 -1.159920 7 1 0 -0.127231 -1.068508 1.458083 8 6 0 -0.447184 -1.437231 0.490070 9 1 0 -0.394070 -2.517578 0.379043 10 6 0 -1.322049 -0.703623 -0.290176 11 1 0 -1.868770 -1.213245 -1.082360 12 6 0 -1.322045 0.703629 -0.290176 13 1 0 -1.868762 1.213254 -1.082361 14 6 0 -0.447176 1.437232 0.490070 15 1 0 -0.394055 2.517579 0.379042 16 1 0 -0.127227 1.068508 1.458083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3394266 3.4595274 2.2562723 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9962859861 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896075 A.U. after 11 cycles Convg = 0.4065D-08 -V/T = 2.0103 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 -0.000024419 -0.000019009 0.000002398 2 6 -0.000024419 -0.000018973 -0.000002422 3 1 -0.000020606 -0.000055172 0.000007864 4 1 0.000032055 -0.000022980 0.000000104 5 1 0.000032039 -0.000023021 -0.000000090 6 1 -0.000020562 -0.000055248 -0.000007879 7 1 0.000074513 -0.000006429 -0.000032998 8 6 -0.000078889 -0.000009675 -0.000034504 9 1 -0.000023420 0.000004622 0.000019255 10 6 0.000061520 0.000102885 0.000044650 11 1 -0.000020752 0.000005729 -0.000002445 12 6 0.000061530 0.000102987 -0.000044646 13 1 -0.000020760 0.000005744 0.000002445 14 6 -0.000078908 -0.000009714 0.000034496 15 1 -0.000023433 0.000004681 -0.000019220 16 1 0.000074511 -0.000006430 0.000032992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102987 RMS 0.000039806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064582 RMS 0.000013841 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01733 0.00084 0.00234 0.00681 0.00799 Eigenvalues --- 0.00843 0.00980 0.01001 0.01047 0.01167 Eigenvalues --- 0.01446 0.01597 0.01694 0.01842 0.01856 Eigenvalues --- 0.02258 0.02622 0.02954 0.03222 0.04121 Eigenvalues --- 0.04168 0.05173 0.05303 0.05592 0.07421 Eigenvalues --- 0.07775 0.09380 0.10613 0.22394 0.22694 Eigenvalues --- 0.25715 0.25839 0.26663 0.26781 0.27599 Eigenvalues --- 0.27624 0.31396 0.32680 0.32795 0.36011 Eigenvalues --- 0.37706 0.51370 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 D62 1 0.33853 0.33853 0.22097 0.22096 -0.17314 D77 R17 R14 R10 R7 1 0.17314 0.16518 0.16518 0.16493 0.16493 RFO step: Lambda0=1.276663238D-08 Lambda=-9.38221519D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064383 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61892 0.00000 0.00000 0.00017 0.00017 2.61909 R2 2.04884 -0.00002 0.00000 -0.00001 -0.00001 2.04883 R3 2.05281 -0.00002 0.00000 -0.00002 -0.00003 2.05279 R4 4.58401 -0.00002 0.00000 -0.00115 -0.00115 4.58286 R5 4.29414 0.00002 0.00000 0.00028 0.00028 4.29441 R6 5.20269 0.00000 0.00000 0.00090 0.00090 5.20359 R7 5.47858 0.00006 0.00000 0.00243 0.00243 5.48101 R8 2.05281 -0.00002 0.00000 -0.00002 -0.00002 2.05279 R9 2.04884 -0.00002 0.00000 -0.00001 -0.00001 2.04883 R10 5.47858 0.00006 0.00000 0.00243 0.00243 5.48101 R11 4.29413 0.00002 0.00000 0.00028 0.00028 4.29441 R12 5.20268 0.00000 0.00000 0.00090 0.00090 5.20359 R13 4.58401 -0.00002 0.00000 -0.00115 -0.00115 4.58286 R14 4.79762 0.00002 0.00000 0.00206 0.00206 4.79968 R15 4.78427 0.00001 0.00000 0.00104 0.00104 4.78530 R16 4.78427 0.00001 0.00000 0.00104 0.00104 4.78530 R17 4.79762 0.00002 0.00000 0.00206 0.00206 4.79968 R18 2.04874 -0.00005 0.00000 -0.00020 -0.00020 2.04854 R19 2.05477 -0.00002 0.00000 -0.00003 -0.00003 2.05473 R20 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R21 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R22 2.65932 -0.00001 0.00000 -0.00009 -0.00009 2.65923 R23 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R24 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R25 2.05477 -0.00002 0.00000 -0.00003 -0.00003 2.05473 R26 2.04874 -0.00005 0.00000 -0.00020 -0.00020 2.04854 A1 2.09549 0.00000 0.00000 -0.00018 -0.00018 2.09531 A2 2.09422 0.00000 0.00000 -0.00009 -0.00009 2.09414 A3 1.72625 0.00001 0.00000 0.00004 0.00004 1.72629 A4 1.90450 0.00000 0.00000 -0.00006 -0.00006 1.90444 A5 2.29528 0.00000 0.00000 -0.00017 -0.00017 2.29511 A6 1.57448 0.00000 0.00000 -0.00002 -0.00002 1.57446 A7 2.01031 -0.00001 0.00000 -0.00032 -0.00032 2.00999 A8 2.04015 -0.00001 0.00000 0.00097 0.00097 2.04112 A9 1.35761 0.00001 0.00000 0.00098 0.00098 1.35859 A10 1.45362 0.00001 0.00000 0.00128 0.00128 1.45491 A11 1.30247 0.00001 0.00000 0.00031 0.00031 1.30278 A12 1.40569 0.00000 0.00000 0.00039 0.00039 1.40608 A13 2.06368 0.00000 0.00000 0.00012 0.00012 2.06380 A14 0.71007 -0.00001 0.00000 -0.00015 -0.00015 0.70992 A15 0.81253 -0.00001 0.00000 -0.00026 -0.00026 0.81226 A16 0.77672 0.00000 0.00000 -0.00023 -0.00023 0.77650 A17 2.09422 0.00000 0.00000 -0.00009 -0.00009 2.09414 A18 2.09549 0.00000 0.00000 -0.00018 -0.00018 2.09531 A19 1.57448 0.00000 0.00000 -0.00002 -0.00002 1.57446 A20 1.90450 0.00000 0.00000 -0.00006 -0.00006 1.90444 A21 2.29528 0.00000 0.00000 -0.00017 -0.00017 2.29511 A22 1.72625 0.00001 0.00000 0.00004 0.00004 1.72629 A23 2.01031 -0.00001 0.00000 -0.00032 -0.00032 2.00999 A24 2.06368 0.00000 0.00000 0.00012 0.00012 2.06380 A25 1.40569 0.00000 0.00000 0.00039 0.00039 1.40608 A26 1.30247 0.00001 0.00000 0.00031 0.00031 1.30278 A27 1.45362 0.00001 0.00000 0.00128 0.00128 1.45491 A28 1.35760 0.00001 0.00000 0.00098 0.00098 1.35859 A29 2.04015 -0.00001 0.00000 0.00097 0.00097 2.04112 A30 0.77672 0.00000 0.00000 -0.00023 -0.00023 0.77650 A31 0.81253 -0.00001 0.00000 -0.00026 -0.00026 0.81226 A32 0.71007 -0.00001 0.00000 -0.00015 -0.00015 0.70992 A33 0.73951 -0.00001 0.00000 -0.00034 -0.00034 0.73917 A34 1.90739 -0.00001 0.00000 -0.00095 -0.00095 1.90644 A35 1.54624 0.00000 0.00000 0.00048 0.00048 1.54672 A36 1.64032 0.00001 0.00000 0.00127 0.00127 1.64158 A37 1.21390 0.00000 0.00000 -0.00066 -0.00066 1.21324 A38 1.60437 0.00000 0.00000 0.00036 0.00036 1.60473 A39 2.22184 0.00000 0.00000 0.00085 0.00085 2.22269 A40 1.99838 -0.00001 0.00000 -0.00022 -0.00022 1.99816 A41 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10594 A42 2.09483 0.00000 0.00000 -0.00003 -0.00003 2.09480 A43 2.11687 0.00001 0.00000 0.00103 0.00103 2.11790 A44 1.56711 0.00000 0.00000 0.00003 0.00003 1.56713 A45 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A46 2.12998 0.00000 0.00000 -0.00008 -0.00008 2.12990 A47 2.05774 0.00000 0.00000 0.00017 0.00017 2.05791 A48 1.56711 0.00000 0.00000 0.00002 0.00002 1.56713 A49 2.11687 0.00001 0.00000 0.00103 0.00103 2.11790 A50 2.05774 0.00000 0.00000 0.00017 0.00017 2.05791 A51 2.12998 0.00000 0.00000 -0.00008 -0.00008 2.12990 A52 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A53 0.73951 -0.00001 0.00000 -0.00034 -0.00034 0.73917 A54 2.22184 0.00000 0.00000 0.00085 0.00085 2.22269 A55 1.60437 0.00000 0.00000 0.00036 0.00036 1.60473 A56 1.21390 0.00000 0.00000 -0.00066 -0.00066 1.21324 A57 1.64032 0.00001 0.00000 0.00127 0.00127 1.64158 A58 1.54623 0.00000 0.00000 0.00049 0.00049 1.54672 A59 1.90739 -0.00001 0.00000 -0.00095 -0.00095 1.90644 A60 2.09483 0.00000 0.00000 -0.00003 -0.00003 2.09480 A61 2.10605 0.00000 0.00000 -0.00012 -0.00012 2.10594 A62 1.99838 -0.00001 0.00000 -0.00022 -0.00022 1.99816 D1 -2.69442 0.00001 0.00000 0.00157 0.00157 -2.69285 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.43746 0.00001 0.00000 0.00148 0.00148 1.43894 D4 1.79984 0.00001 0.00000 0.00111 0.00111 1.80096 D5 1.75768 0.00001 0.00000 0.00119 0.00119 1.75888 D6 2.23916 0.00000 0.00000 0.00120 0.00120 2.24036 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.69442 -0.00001 0.00000 -0.00157 -0.00157 2.69285 D9 -2.15131 -0.00001 0.00000 -0.00009 -0.00009 -2.15140 D10 -1.78892 0.00000 0.00000 -0.00046 -0.00046 -1.78938 D11 -1.83108 0.00000 0.00000 -0.00038 -0.00038 -1.83146 D12 -1.34961 -0.00001 0.00000 -0.00037 -0.00037 -1.34998 D13 1.34960 0.00001 0.00000 0.00037 0.00037 1.34998 D14 -2.23916 0.00000 0.00000 -0.00120 -0.00120 -2.24036 D15 -0.80170 0.00001 0.00000 0.00028 0.00028 -0.80142 D16 -0.43932 0.00001 0.00000 -0.00009 -0.00009 -0.43940 D17 -0.48148 0.00001 0.00000 -0.00001 -0.00001 -0.48149 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78892 0.00000 0.00000 0.00046 0.00046 1.78938 D20 -1.79985 -0.00001 0.00000 -0.00111 -0.00111 -1.80096 D21 -0.36239 0.00000 0.00000 0.00037 0.00037 -0.36202 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.04216 0.00000 0.00000 0.00008 0.00008 -0.04208 D24 0.43932 -0.00001 0.00000 0.00009 0.00009 0.43940 D25 1.83108 0.00000 0.00000 0.00038 0.00038 1.83146 D26 -1.75769 -0.00001 0.00000 -0.00119 -0.00119 -1.75888 D27 -0.32023 -0.00001 0.00000 0.00029 0.00029 -0.31993 D28 0.04216 0.00000 0.00000 -0.00008 -0.00008 0.04208 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.48147 -0.00001 0.00000 0.00001 0.00001 0.48149 D31 2.15130 0.00001 0.00000 0.00009 0.00009 2.15140 D32 -1.43746 -0.00001 0.00000 -0.00148 -0.00148 -1.43894 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.36238 0.00000 0.00000 -0.00037 -0.00037 0.36202 D35 0.32022 0.00001 0.00000 -0.00029 -0.00029 0.31993 D36 0.80170 -0.00001 0.00000 -0.00028 -0.00028 0.80142 D37 2.14756 0.00000 0.00000 0.00063 0.00063 2.14820 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.04858 0.00000 0.00000 0.00090 0.00090 0.04947 D40 -2.09899 0.00000 0.00000 0.00026 0.00026 -2.09873 D41 -1.95908 0.00001 0.00000 0.00056 0.00056 -1.95852 D42 2.17654 0.00000 0.00000 -0.00008 -0.00008 2.17646 D43 -2.35350 0.00002 0.00000 0.00077 0.00077 -2.35273 D44 1.78213 0.00001 0.00000 0.00013 0.00013 1.78226 D45 -1.33700 0.00000 0.00000 0.00081 0.00081 -1.33619 D46 2.79862 -0.00001 0.00000 0.00018 0.00018 2.79880 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -2.14756 0.00000 0.00000 -0.00064 -0.00064 -2.14820 D49 -2.17654 0.00000 0.00000 0.00008 0.00008 -2.17646 D50 1.95908 -0.00001 0.00000 -0.00056 -0.00056 1.95853 D51 2.09899 0.00000 0.00000 -0.00026 -0.00026 2.09873 D52 -0.04857 0.00000 0.00000 -0.00090 -0.00090 -0.04947 D53 -2.79862 0.00001 0.00000 -0.00018 -0.00018 -2.79879 D54 1.33700 0.00000 0.00000 -0.00081 -0.00081 1.33619 D55 -1.78213 -0.00001 0.00000 -0.00013 -0.00013 -1.78226 D56 2.35350 -0.00002 0.00000 -0.00077 -0.00077 2.35273 D57 1.46832 0.00001 0.00000 0.00124 0.00124 1.46957 D58 -1.43308 0.00001 0.00000 0.00080 0.00080 -1.43228 D59 1.96750 0.00000 0.00000 0.00144 0.00144 1.96894 D60 -0.93391 0.00000 0.00000 0.00100 0.00100 -0.93291 D61 -2.80378 0.00000 0.00000 0.00092 0.00092 -2.80286 D62 0.57800 0.00000 0.00000 0.00048 0.00048 0.57848 D63 -0.11429 0.00000 0.00000 -0.00005 -0.00005 -0.11433 D64 -3.01569 0.00000 0.00000 -0.00049 -0.00049 -3.01618 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.19652 0.00001 0.00000 0.00131 0.00131 2.19783 D67 -0.70664 0.00001 0.00000 0.00090 0.00090 -0.70574 D68 0.70664 -0.00001 0.00000 -0.00090 -0.00090 0.70574 D69 2.90316 0.00000 0.00000 0.00041 0.00041 2.90358 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.19652 -0.00001 0.00000 -0.00131 -0.00131 -2.19784 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.90317 0.00000 0.00000 -0.00041 -0.00041 -2.90358 D74 0.93391 0.00000 0.00000 -0.00100 -0.00100 0.93291 D75 1.43308 -0.00001 0.00000 -0.00081 -0.00081 1.43228 D76 3.01569 0.00000 0.00000 0.00049 0.00049 3.01618 D77 -0.57800 0.00000 0.00000 -0.00048 -0.00048 -0.57848 D78 -1.96750 0.00000 0.00000 -0.00144 -0.00144 -1.96893 D79 -1.46832 -0.00001 0.00000 -0.00124 -0.00124 -1.46956 D80 0.11428 0.00000 0.00000 0.00005 0.00005 0.11433 D81 2.80378 0.00000 0.00000 -0.00092 -0.00092 2.80286 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003544 0.001800 NO RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-4.627284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003926 -0.108501 -0.001509 2 6 0 -0.003919 -0.108511 1.384455 3 1 0 0.934167 -0.134006 -0.544464 4 1 0 -0.862449 -0.493497 -0.544408 5 1 0 -0.862435 -0.493516 1.927358 6 1 0 0.934181 -0.134025 1.927400 7 1 0 -1.439314 1.809822 -0.377054 8 6 0 -0.436774 1.994613 -0.745710 9 1 0 -0.334327 1.927220 -1.826091 10 6 0 0.455410 2.755301 -0.012110 11 1 0 1.314337 3.189453 -0.521891 12 6 0 0.455418 2.755290 1.395096 13 1 0 1.314351 3.189433 1.904873 14 6 0 -0.436757 1.994590 2.128694 15 1 0 -0.334298 1.927179 3.209072 16 1 0 -1.439302 1.809806 1.760046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 H 1.084192 2.145084 0.000000 4 H 1.086289 2.146113 1.832229 0.000000 5 H 2.146112 1.086289 3.076838 2.471765 0.000000 6 H 2.145084 1.084192 2.471864 3.076838 1.832229 7 H 2.425147 2.973765 3.072443 2.380349 3.308847 8 C 2.272505 3.024582 2.539881 2.532274 3.676583 9 H 2.753621 3.815885 2.738667 2.789533 4.497470 10 C 2.900425 3.219130 2.976694 3.546094 4.006628 11 H 3.589585 4.030946 3.345208 4.278204 4.929647 12 C 3.219130 2.900424 3.512709 4.006627 3.546094 13 H 4.030945 3.589584 4.145967 4.929646 4.278203 14 C 3.024582 2.272504 3.681865 3.676583 2.532273 15 H 3.815884 2.753619 4.466153 4.497469 2.789532 16 H 2.973765 2.425147 3.836995 3.308847 2.380348 6 7 8 9 10 6 H 0.000000 7 H 3.836995 0.000000 8 C 3.681865 1.084040 0.000000 9 H 4.466155 1.826058 1.087318 0.000000 10 C 3.512709 2.148742 1.383043 2.144745 0.000000 11 H 4.145968 3.083335 2.131696 2.451992 1.089091 12 C 2.976693 2.761238 2.440837 3.418398 1.407206 13 H 3.345207 3.833170 3.394058 4.269826 2.145012 14 C 2.539880 2.705186 2.874404 3.956685 2.440837 15 H 2.738665 3.754349 3.956685 5.035164 3.418398 16 H 3.072443 2.137100 2.705186 3.754349 2.761238 11 12 13 14 15 11 H 0.000000 12 C 2.145012 0.000000 13 H 2.426764 1.089091 0.000000 14 C 3.394058 1.383043 2.131696 0.000000 15 H 4.269826 2.144745 2.451992 1.087318 0.000000 16 H 3.833170 2.148742 3.083335 1.084040 1.826058 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 1.576898 -0.692983 -0.227304 2 6 0 1.576899 0.692980 -0.227304 3 1 0 1.473623 -1.235933 -1.160048 4 1 0 2.075904 -1.235885 0.570363 5 1 0 2.075907 1.235880 0.570364 6 1 0 1.473625 1.235931 -1.160047 7 1 0 -0.126645 -1.068550 1.457400 8 6 0 -0.447064 -1.437202 0.489634 9 1 0 -0.394338 -2.517582 0.378912 10 6 0 -1.322833 -0.703601 -0.289895 11 1 0 -1.870581 -1.213380 -1.081235 12 6 0 -1.322831 0.703605 -0.289896 13 1 0 -1.870577 1.213384 -1.081235 14 6 0 -0.447060 1.437202 0.489634 15 1 0 -0.394331 2.517582 0.378912 16 1 0 -0.126643 1.068550 1.457400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403574 3.4573574 2.2551251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9727935832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896547 A.U. after 8 cycles Convg = 0.3519D-08 -V/T = 2.0103 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 0.000002987 -0.000013031 0.000017465 2 6 0.000002989 -0.000013036 -0.000017485 3 1 -0.000002612 0.000000341 -0.000001251 4 1 0.000000836 0.000009639 -0.000002734 5 1 0.000000832 0.000009637 0.000002744 6 1 -0.000002603 0.000000316 0.000001249 7 1 0.000008674 -0.000010002 0.000001451 8 6 -0.000000213 0.000023421 -0.000004464 9 1 -0.000000212 -0.000007538 0.000006962 10 6 -0.000009458 -0.000002974 -0.000002147 11 1 0.000000001 0.000000135 -0.000000948 12 6 -0.000009461 -0.000002946 0.000002144 13 1 -0.000000002 0.000000141 0.000000952 14 6 -0.000000217 0.000023423 0.000004474 15 1 -0.000000217 -0.000007522 -0.000006956 16 1 0.000008677 -0.000010005 -0.000001453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023423 RMS 0.000008033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013312 RMS 0.000002277 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01725 0.00084 0.00234 0.00603 0.00815 Eigenvalues --- 0.00843 0.00980 0.01047 0.01061 0.01167 Eigenvalues --- 0.01434 0.01597 0.01726 0.01839 0.01856 Eigenvalues --- 0.02244 0.02622 0.02954 0.03202 0.04120 Eigenvalues --- 0.04168 0.05168 0.05303 0.05592 0.07420 Eigenvalues --- 0.07775 0.09381 0.10613 0.22393 0.22688 Eigenvalues --- 0.25715 0.25835 0.26663 0.26783 0.27599 Eigenvalues --- 0.27624 0.31403 0.32681 0.32795 0.36009 Eigenvalues --- 0.37704 0.51371 Eigenvectors required to have negative eigenvalues: R11 R5 R12 R6 R17 1 0.34133 0.34131 0.22872 0.22868 0.17922 R14 R10 R7 D77 D62 1 0.17919 0.17760 0.17759 0.17133 -0.17133 RFO step: Lambda0=1.183546735D-08 Lambda=-2.18611900D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008474 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R2 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R3 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R4 4.58286 0.00000 0.00000 -0.00046 -0.00046 4.58240 R5 4.29441 0.00000 0.00000 -0.00033 -0.00033 4.29408 R6 5.20359 0.00000 0.00000 -0.00047 -0.00047 5.20312 R7 5.48101 0.00000 0.00000 -0.00005 -0.00005 5.48096 R8 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R9 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R10 5.48101 0.00000 0.00000 -0.00005 -0.00005 5.48096 R11 4.29441 0.00000 0.00000 -0.00033 -0.00033 4.29408 R12 5.20359 0.00000 0.00000 -0.00047 -0.00047 5.20311 R13 4.58286 0.00000 0.00000 -0.00046 -0.00046 4.58240 R14 4.79968 0.00000 0.00000 -0.00005 -0.00005 4.79963 R15 4.78530 0.00000 0.00000 -0.00048 -0.00048 4.78482 R16 4.78530 0.00000 0.00000 -0.00048 -0.00048 4.78482 R17 4.79968 0.00000 0.00000 -0.00005 -0.00005 4.79963 R18 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R19 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R20 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R21 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R22 2.65923 0.00000 0.00000 -0.00004 -0.00004 2.65920 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R24 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R25 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R26 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 A1 2.09531 0.00000 0.00000 0.00000 0.00000 2.09530 A2 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A3 1.72629 0.00000 0.00000 0.00000 0.00000 1.72628 A4 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A5 2.29511 0.00000 0.00000 0.00005 0.00005 2.29516 A6 1.57446 0.00000 0.00000 -0.00001 -0.00001 1.57445 A7 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A8 2.04112 0.00000 0.00000 0.00017 0.00017 2.04129 A9 1.35859 0.00000 0.00000 0.00009 0.00009 1.35868 A10 1.45491 0.00000 0.00000 0.00017 0.00017 1.45508 A11 1.30278 0.00000 0.00000 -0.00013 -0.00013 1.30264 A12 1.40608 0.00000 0.00000 -0.00010 -0.00010 1.40598 A13 2.06380 0.00000 0.00000 -0.00011 -0.00011 2.06369 A14 0.70992 0.00000 0.00000 0.00006 0.00006 0.70998 A15 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A16 0.77650 0.00000 0.00000 0.00004 0.00004 0.77654 A17 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A18 2.09531 0.00000 0.00000 0.00000 0.00000 2.09530 A19 1.57446 0.00000 0.00000 -0.00001 -0.00001 1.57445 A20 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A21 2.29511 0.00000 0.00000 0.00005 0.00005 2.29516 A22 1.72629 0.00000 0.00000 0.00000 0.00000 1.72628 A23 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A24 2.06380 0.00000 0.00000 -0.00011 -0.00011 2.06369 A25 1.40608 0.00000 0.00000 -0.00010 -0.00010 1.40598 A26 1.30278 0.00000 0.00000 -0.00013 -0.00013 1.30264 A27 1.45491 0.00000 0.00000 0.00017 0.00017 1.45508 A28 1.35859 0.00000 0.00000 0.00009 0.00009 1.35867 A29 2.04112 0.00000 0.00000 0.00017 0.00017 2.04129 A30 0.77650 0.00000 0.00000 0.00004 0.00004 0.77654 A31 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A32 0.70992 0.00000 0.00000 0.00006 0.00006 0.70998 A33 0.73917 0.00000 0.00000 0.00003 0.00003 0.73921 A34 1.90644 0.00000 0.00000 -0.00009 -0.00009 1.90635 A35 1.54672 0.00000 0.00000 -0.00011 -0.00011 1.54661 A36 1.64158 0.00000 0.00000 0.00015 0.00015 1.64173 A37 1.21324 0.00000 0.00000 -0.00012 -0.00012 1.21312 A38 1.60473 0.00000 0.00000 -0.00010 -0.00010 1.60463 A39 2.22269 0.00000 0.00000 0.00016 0.00016 2.22285 A40 1.99816 0.00000 0.00000 -0.00001 -0.00001 1.99816 A41 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A42 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A43 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A44 1.56713 0.00000 0.00000 0.00001 0.00001 1.56714 A45 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A46 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A47 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A48 1.56713 0.00000 0.00000 0.00001 0.00001 1.56714 A49 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A50 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A51 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A52 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A53 0.73917 0.00000 0.00000 0.00003 0.00003 0.73921 A54 2.22269 0.00000 0.00000 0.00016 0.00016 2.22285 A55 1.60473 0.00000 0.00000 -0.00010 -0.00010 1.60462 A56 1.21324 0.00000 0.00000 -0.00012 -0.00012 1.21312 A57 1.64158 0.00000 0.00000 0.00015 0.00015 1.64173 A58 1.54672 0.00000 0.00000 -0.00011 -0.00011 1.54661 A59 1.90644 0.00000 0.00000 -0.00009 -0.00009 1.90635 A60 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A61 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A62 1.99816 0.00000 0.00000 -0.00001 -0.00001 1.99816 D1 -2.69285 0.00000 0.00000 0.00007 0.00007 -2.69278 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.43894 0.00000 0.00000 0.00020 0.00020 1.43914 D4 1.80096 0.00000 0.00000 0.00018 0.00018 1.80114 D5 1.75888 0.00000 0.00000 0.00017 0.00017 1.75905 D6 2.24036 0.00000 0.00000 0.00022 0.00022 2.24058 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.69285 0.00000 0.00000 -0.00007 -0.00007 2.69278 D9 -2.15140 0.00000 0.00000 0.00013 0.00013 -2.15127 D10 -1.78938 0.00000 0.00000 0.00011 0.00011 -1.78927 D11 -1.83146 0.00000 0.00000 0.00011 0.00011 -1.83135 D12 -1.34998 0.00000 0.00000 0.00015 0.00015 -1.34982 D13 1.34998 0.00000 0.00000 -0.00016 -0.00016 1.34982 D14 -2.24036 0.00000 0.00000 -0.00022 -0.00022 -2.24058 D15 -0.80142 0.00000 0.00000 -0.00002 -0.00002 -0.80145 D16 -0.43940 0.00000 0.00000 -0.00004 -0.00004 -0.43945 D17 -0.48149 0.00000 0.00000 -0.00005 -0.00005 -0.48153 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78938 0.00000 0.00000 -0.00011 -0.00011 1.78927 D20 -1.80096 0.00000 0.00000 -0.00018 -0.00018 -1.80114 D21 -0.36202 0.00000 0.00000 0.00002 0.00002 -0.36200 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.04208 0.00000 0.00000 0.00000 0.00000 -0.04208 D24 0.43940 0.00000 0.00000 0.00004 0.00004 0.43945 D25 1.83146 0.00000 0.00000 -0.00011 -0.00011 1.83135 D26 -1.75888 0.00000 0.00000 -0.00017 -0.00017 -1.75905 D27 -0.31993 0.00000 0.00000 0.00002 0.00002 -0.31991 D28 0.04208 0.00000 0.00000 0.00000 0.00000 0.04208 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.48149 0.00000 0.00000 0.00005 0.00005 0.48153 D31 2.15140 0.00000 0.00000 -0.00013 -0.00013 2.15127 D32 -1.43894 0.00000 0.00000 -0.00020 -0.00020 -1.43914 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.36202 0.00000 0.00000 -0.00002 -0.00002 0.36200 D35 0.31993 0.00000 0.00000 -0.00002 -0.00002 0.31991 D36 0.80142 0.00000 0.00000 0.00002 0.00002 0.80145 D37 2.14820 0.00000 0.00000 0.00006 0.00006 2.14826 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.04947 0.00000 0.00000 0.00007 0.00007 0.04954 D40 -2.09873 0.00000 0.00000 0.00001 0.00001 -2.09872 D41 -1.95852 0.00000 0.00000 0.00003 0.00003 -1.95850 D42 2.17646 0.00000 0.00000 -0.00003 -0.00003 2.17643 D43 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D44 1.78226 0.00000 0.00000 -0.00001 -0.00001 1.78225 D45 -1.33619 0.00000 0.00000 0.00011 0.00011 -1.33608 D46 2.79880 0.00000 0.00000 0.00005 0.00005 2.79885 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -2.14820 0.00000 0.00000 -0.00006 -0.00006 -2.14826 D49 -2.17646 0.00000 0.00000 0.00003 0.00003 -2.17643 D50 1.95853 0.00000 0.00000 -0.00003 -0.00003 1.95850 D51 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09872 D52 -0.04947 0.00000 0.00000 -0.00007 -0.00007 -0.04954 D53 -2.79879 0.00000 0.00000 -0.00005 -0.00005 -2.79885 D54 1.33619 0.00000 0.00000 -0.00011 -0.00011 1.33608 D55 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D56 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D57 1.46957 0.00000 0.00000 0.00004 0.00004 1.46961 D58 -1.43228 0.00000 0.00000 0.00007 0.00007 -1.43220 D59 1.96894 0.00000 0.00000 0.00012 0.00012 1.96905 D60 -0.93291 0.00000 0.00000 0.00015 0.00015 -0.93276 D61 -2.80286 0.00000 0.00000 0.00003 0.00003 -2.80283 D62 0.57848 0.00000 0.00000 0.00006 0.00006 0.57855 D63 -0.11433 0.00000 0.00000 0.00008 0.00008 -0.11426 D64 -3.01618 0.00000 0.00000 0.00011 0.00011 -3.01607 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.19783 0.00000 0.00000 0.00010 0.00010 2.19793 D67 -0.70574 0.00000 0.00000 0.00013 0.00013 -0.70561 D68 0.70574 0.00000 0.00000 -0.00013 -0.00013 0.70561 D69 2.90358 0.00000 0.00000 -0.00003 -0.00003 2.90354 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.19784 0.00000 0.00000 -0.00010 -0.00010 -2.19793 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.90358 0.00000 0.00000 0.00003 0.00003 -2.90354 D74 0.93291 0.00000 0.00000 -0.00015 -0.00015 0.93276 D75 1.43228 0.00000 0.00000 -0.00007 -0.00007 1.43220 D76 3.01618 0.00000 0.00000 -0.00011 -0.00011 3.01607 D77 -0.57848 0.00000 0.00000 -0.00006 -0.00006 -0.57855 D78 -1.96893 0.00000 0.00000 -0.00012 -0.00012 -1.96905 D79 -1.46956 0.00000 0.00000 -0.00004 -0.00004 -1.46961 D80 0.11433 0.00000 0.00000 -0.00008 -0.00008 0.11426 D81 2.80286 0.00000 0.00000 -0.00003 -0.00003 2.80283 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-5.012856D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4251 -DE/DX = 0.0 ! ! R5 R(1,8) 2.2725 -DE/DX = 0.0 ! ! R6 R(1,9) 2.7536 -DE/DX = 0.0 ! ! R7 R(1,10) 2.9004 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0863 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9004 -DE/DX = 0.0 ! ! R11 R(2,14) 2.2725 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7536 -DE/DX = 0.0 ! ! R13 R(2,16) 2.4251 -DE/DX = 0.0 ! ! R14 R(3,8) 2.5399 -DE/DX = 0.0 ! ! R15 R(4,8) 2.5323 -DE/DX = 0.0 ! ! R16 R(5,14) 2.5323 -DE/DX = 0.0 ! ! R17 R(6,14) 2.5399 -DE/DX = 0.0 ! ! R18 R(7,8) 1.084 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R20 R(8,10) 1.383 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R22 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R24 R(12,14) 1.383 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0873 -DE/DX = 0.0 ! ! R26 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0522 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9852 -DE/DX = 0.0 ! ! A3 A(2,1,7) 98.9089 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.1164 -DE/DX = 0.0 ! ! A5 A(2,1,9) 131.4999 -DE/DX = 0.0 ! ! A6 A(2,1,10) 90.2098 -DE/DX = 0.0 ! ! A7 A(3,1,4) 115.1638 -DE/DX = 0.0 ! ! A8 A(3,1,7) 116.9477 -DE/DX = 0.0 ! ! A9 A(3,1,9) 77.8412 -DE/DX = 0.0 ! ! A10 A(3,1,10) 83.36 -DE/DX = 0.0 ! ! A11 A(4,1,7) 74.6436 -DE/DX = 0.0 ! ! A12 A(4,1,9) 80.5625 -DE/DX = 0.0 ! ! A13 A(4,1,10) 118.2471 -DE/DX = 0.0 ! ! A14 A(7,1,9) 40.6754 -DE/DX = 0.0 ! ! A15 A(7,1,10) 46.5393 -DE/DX = 0.0 ! ! A16 A(9,1,10) 44.4899 -DE/DX = 0.0 ! ! A17 A(1,2,5) 119.9852 -DE/DX = 0.0 ! ! A18 A(1,2,6) 120.0522 -DE/DX = 0.0 ! ! A19 A(1,2,12) 90.2098 -DE/DX = 0.0 ! ! A20 A(1,2,14) 109.1165 -DE/DX = 0.0 ! ! A21 A(1,2,15) 131.4999 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.9089 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.1638 -DE/DX = 0.0 ! ! A24 A(5,2,12) 118.2471 -DE/DX = 0.0 ! ! A25 A(5,2,15) 80.5625 -DE/DX = 0.0 ! ! A26 A(5,2,16) 74.6436 -DE/DX = 0.0 ! ! A27 A(6,2,12) 83.36 -DE/DX = 0.0 ! ! A28 A(6,2,15) 77.8412 -DE/DX = 0.0 ! ! A29 A(6,2,16) 116.9477 -DE/DX = 0.0 ! ! A30 A(12,2,15) 44.4899 -DE/DX = 0.0 ! ! A31 A(12,2,16) 46.5393 -DE/DX = 0.0 ! ! A32 A(15,2,16) 40.6755 -DE/DX = 0.0 ! ! A33 A(3,8,4) 42.3515 -DE/DX = 0.0 ! ! A34 A(3,8,7) 109.231 -DE/DX = 0.0 ! ! A35 A(3,8,9) 88.6206 -DE/DX = 0.0 ! ! A36 A(3,8,10) 94.0558 -DE/DX = 0.0 ! ! A37 A(4,8,7) 69.5134 -DE/DX = 0.0 ! ! A38 A(4,8,9) 91.9442 -DE/DX = 0.0 ! ! A39 A(4,8,10) 127.3507 -DE/DX = 0.0 ! ! A40 A(7,8,9) 114.4864 -DE/DX = 0.0 ! ! A41 A(7,8,10) 120.6613 -DE/DX = 0.0 ! ! A42 A(9,8,10) 120.0232 -DE/DX = 0.0 ! ! A43 A(1,10,11) 121.3466 -DE/DX = 0.0 ! ! A44 A(1,10,12) 89.7902 -DE/DX = 0.0 ! ! A45 A(8,10,11) 118.6679 -DE/DX = 0.0 ! ! A46 A(8,10,12) 122.0341 -DE/DX = 0.0 ! ! A47 A(11,10,12) 117.9096 -DE/DX = 0.0 ! ! A48 A(2,12,10) 89.7902 -DE/DX = 0.0 ! ! A49 A(2,12,13) 121.3466 -DE/DX = 0.0 ! ! A50 A(10,12,13) 117.9096 -DE/DX = 0.0 ! ! A51 A(10,12,14) 122.0341 -DE/DX = 0.0 ! ! A52 A(13,12,14) 118.6679 -DE/DX = 0.0 ! ! A53 A(5,14,6) 42.3516 -DE/DX = 0.0 ! ! A54 A(5,14,12) 127.3507 -DE/DX = 0.0 ! ! A55 A(5,14,15) 91.9442 -DE/DX = 0.0 ! ! A56 A(5,14,16) 69.5134 -DE/DX = 0.0 ! ! A57 A(6,14,12) 94.0558 -DE/DX = 0.0 ! ! A58 A(6,14,15) 88.6206 -DE/DX = 0.0 ! ! A59 A(6,14,16) 109.231 -DE/DX = 0.0 ! ! A60 A(12,14,15) 120.0232 -DE/DX = 0.0 ! ! A61 A(12,14,16) 120.6613 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.4864 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.2887 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 82.4453 -DE/DX = 0.0 ! ! D4 D(3,1,2,14) 103.1873 -DE/DX = 0.0 ! ! D5 D(3,1,2,15) 100.7762 -DE/DX = 0.0 ! ! D6 D(3,1,2,16) 128.3633 -DE/DX = 0.0 ! ! D7 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D8 D(4,1,2,6) 154.2887 -DE/DX = 0.0 ! ! D9 D(4,1,2,12) -123.266 -DE/DX = 0.0 ! ! D10 D(4,1,2,14) -102.524 -DE/DX = 0.0 ! ! D11 D(4,1,2,15) -104.9351 -DE/DX = 0.0 ! ! D12 D(4,1,2,16) -77.3479 -DE/DX = 0.0 ! ! D13 D(7,1,2,5) 77.348 -DE/DX = 0.0 ! ! D14 D(7,1,2,6) -128.3634 -DE/DX = 0.0 ! ! D15 D(7,1,2,12) -45.918 -DE/DX = 0.0 ! ! D16 D(7,1,2,14) -25.176 -DE/DX = 0.0 ! ! D17 D(7,1,2,15) -27.5872 -DE/DX = 0.0 ! ! D18 D(7,1,2,16) 0.0 -DE/DX = 0.0 ! ! D19 D(8,1,2,5) 102.524 -DE/DX = 0.0 ! ! D20 D(8,1,2,6) -103.1874 -DE/DX = 0.0 ! ! D21 D(8,1,2,12) -20.742 -DE/DX = 0.0 ! ! D22 D(8,1,2,14) 0.0 -DE/DX = 0.0 ! ! D23 D(8,1,2,15) -2.4112 -DE/DX = 0.0 ! ! D24 D(8,1,2,16) 25.176 -DE/DX = 0.0 ! ! D25 D(9,1,2,5) 104.9351 -DE/DX = 0.0 ! ! D26 D(9,1,2,6) -100.7762 -DE/DX = 0.0 ! ! D27 D(9,1,2,12) -18.3309 -DE/DX = 0.0 ! ! D28 D(9,1,2,14) 2.4111 -DE/DX = 0.0 ! ! D29 D(9,1,2,15) 0.0 -DE/DX = 0.0 ! ! D30 D(9,1,2,16) 27.5871 -DE/DX = 0.0 ! ! D31 D(10,1,2,5) 123.266 -DE/DX = 0.0 ! ! D32 D(10,1,2,6) -82.4454 -DE/DX = 0.0 ! ! D33 D(10,1,2,12) 0.0 -DE/DX = 0.0 ! ! D34 D(10,1,2,14) 20.742 -DE/DX = 0.0 ! ! D35 D(10,1,2,15) 18.3308 -DE/DX = 0.0 ! ! D36 D(10,1,2,16) 45.918 -DE/DX = 0.0 ! ! D37 D(2,1,10,11) 123.0828 -DE/DX = 0.0 ! ! D38 D(2,1,10,12) 0.0 -DE/DX = 0.0 ! ! D39 D(3,1,10,11) 2.8345 -DE/DX = 0.0 ! ! D40 D(3,1,10,12) -120.2482 -DE/DX = 0.0 ! ! D41 D(4,1,10,11) -112.2152 -DE/DX = 0.0 ! ! D42 D(4,1,10,12) 124.7021 -DE/DX = 0.0 ! ! D43 D(7,1,10,11) -134.8015 -DE/DX = 0.0 ! ! D44 D(7,1,10,12) 102.1158 -DE/DX = 0.0 ! ! D45 D(9,1,10,11) -76.5581 -DE/DX = 0.0 ! ! D46 D(9,1,10,12) 160.3591 -DE/DX = 0.0 ! ! D47 D(1,2,12,10) 0.0 -DE/DX = 0.0 ! ! D48 D(1,2,12,13) -123.0827 -DE/DX = 0.0 ! ! D49 D(5,2,12,10) -124.702 -DE/DX = 0.0 ! ! D50 D(5,2,12,13) 112.2152 -DE/DX = 0.0 ! ! D51 D(6,2,12,10) 120.2482 -DE/DX = 0.0 ! ! D52 D(6,2,12,13) -2.8345 -DE/DX = 0.0 ! ! D53 D(15,2,12,10) -160.3591 -DE/DX = 0.0 ! ! D54 D(15,2,12,13) 76.5581 -DE/DX = 0.0 ! ! D55 D(16,2,12,10) -102.1158 -DE/DX = 0.0 ! ! D56 D(16,2,12,13) 134.8015 -DE/DX = 0.0 ! ! D57 D(3,8,10,11) 84.1999 -DE/DX = 0.0 ! ! D58 D(3,8,10,12) -82.0633 -DE/DX = 0.0 ! ! D59 D(4,8,10,11) 112.8117 -DE/DX = 0.0 ! ! D60 D(4,8,10,12) -53.4515 -DE/DX = 0.0 ! ! D61 D(7,8,10,11) -160.5921 -DE/DX = 0.0 ! ! D62 D(7,8,10,12) 33.1447 -DE/DX = 0.0 ! ! D63 D(9,8,10,11) -6.5509 -DE/DX = 0.0 ! ! D64 D(9,8,10,12) -172.8141 -DE/DX = 0.0 ! ! D65 D(1,10,12,2) 0.0 -DE/DX = 0.0 ! ! D66 D(1,10,12,13) 125.9266 -DE/DX = 0.0 ! ! D67 D(1,10,12,14) -40.436 -DE/DX = 0.0 ! ! D68 D(8,10,12,2) 40.436 -DE/DX = 0.0 ! ! D69 D(8,10,12,13) 166.3626 -DE/DX = 0.0 ! ! D70 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D71 D(11,10,12,2) -125.9267 -DE/DX = 0.0 ! ! D72 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D73 D(11,10,12,14) -166.3627 -DE/DX = 0.0 ! ! D74 D(10,12,14,5) 53.4516 -DE/DX = 0.0 ! ! D75 D(10,12,14,6) 82.0634 -DE/DX = 0.0 ! ! D76 D(10,12,14,15) 172.8141 -DE/DX = 0.0 ! ! D77 D(10,12,14,16) -33.1447 -DE/DX = 0.0 ! ! D78 D(13,12,14,5) -112.8117 -DE/DX = 0.0 ! ! D79 D(13,12,14,6) -84.1998 -DE/DX = 0.0 ! ! D80 D(13,12,14,15) 6.5509 -DE/DX = 0.0 ! ! D81 D(13,12,14,16) 160.592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003926 -0.108501 -0.001509 2 6 0 -0.003919 -0.108511 1.384455 3 1 0 0.934167 -0.134006 -0.544464 4 1 0 -0.862449 -0.493497 -0.544408 5 1 0 -0.862435 -0.493516 1.927358 6 1 0 0.934181 -0.134025 1.927400 7 1 0 -1.439314 1.809822 -0.377054 8 6 0 -0.436774 1.994613 -0.745710 9 1 0 -0.334327 1.927220 -1.826091 10 6 0 0.455410 2.755301 -0.012110 11 1 0 1.314337 3.189453 -0.521891 12 6 0 0.455418 2.755290 1.395096 13 1 0 1.314351 3.189433 1.904873 14 6 0 -0.436757 1.994590 2.128694 15 1 0 -0.334298 1.927179 3.209072 16 1 0 -1.439302 1.809806 1.760046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 H 1.084192 2.145084 0.000000 4 H 1.086289 2.146113 1.832229 0.000000 5 H 2.146112 1.086289 3.076838 2.471765 0.000000 6 H 2.145084 1.084192 2.471864 3.076838 1.832229 7 H 2.425147 2.973765 3.072443 2.380349 3.308847 8 C 2.272505 3.024582 2.539881 2.532274 3.676583 9 H 2.753621 3.815885 2.738667 2.789533 4.497470 10 C 2.900425 3.219130 2.976694 3.546094 4.006628 11 H 3.589585 4.030946 3.345208 4.278204 4.929647 12 C 3.219130 2.900424 3.512709 4.006627 3.546094 13 H 4.030945 3.589584 4.145967 4.929646 4.278203 14 C 3.024582 2.272504 3.681865 3.676583 2.532273 15 H 3.815884 2.753619 4.466153 4.497469 2.789532 16 H 2.973765 2.425147 3.836995 3.308847 2.380348 6 7 8 9 10 6 H 0.000000 7 H 3.836995 0.000000 8 C 3.681865 1.084040 0.000000 9 H 4.466155 1.826058 1.087318 0.000000 10 C 3.512709 2.148742 1.383043 2.144745 0.000000 11 H 4.145968 3.083335 2.131696 2.451992 1.089091 12 C 2.976693 2.761238 2.440837 3.418398 1.407206 13 H 3.345207 3.833170 3.394058 4.269826 2.145012 14 C 2.539880 2.705186 2.874404 3.956685 2.440837 15 H 2.738665 3.754349 3.956685 5.035164 3.418398 16 H 3.072443 2.137100 2.705186 3.754349 2.761238 11 12 13 14 15 11 H 0.000000 12 C 2.145012 0.000000 13 H 2.426764 1.089091 0.000000 14 C 3.394058 1.383043 2.131696 0.000000 15 H 4.269826 2.144745 2.451992 1.087318 0.000000 16 H 3.833170 2.148742 3.083335 1.084040 1.826058 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 1.576898 -0.692983 -0.227304 2 6 0 1.576899 0.692980 -0.227304 3 1 0 1.473623 -1.235933 -1.160048 4 1 0 2.075904 -1.235885 0.570363 5 1 0 2.075907 1.235880 0.570364 6 1 0 1.473625 1.235931 -1.160047 7 1 0 -0.126645 -1.068550 1.457400 8 6 0 -0.447064 -1.437202 0.489634 9 1 0 -0.394338 -2.517582 0.378912 10 6 0 -1.322833 -0.703601 -0.289895 11 1 0 -1.870581 -1.213380 -1.081235 12 6 0 -1.322831 0.703605 -0.289896 13 1 0 -1.870577 1.213384 -1.081235 14 6 0 -0.447060 1.437202 0.489634 15 1 0 -0.394331 2.517582 0.378912 16 1 0 -0.126643 1.068550 1.457400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403574 3.4573574 2.2551251 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92149 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022927 0.570370 0.382180 0.376824 -0.038180 -0.034306 2 C 0.570370 5.022927 -0.034306 -0.038180 0.376824 0.382180 3 H 0.382180 -0.034306 0.553319 -0.042363 0.004828 -0.007938 4 H 0.376824 -0.038180 -0.042363 0.570620 -0.008119 0.004828 5 H -0.038180 0.376824 0.004828 -0.008119 0.570620 -0.042363 6 H -0.034306 0.382180 -0.007938 0.004828 -0.042363 0.553319 7 H -0.013413 -0.006328 0.000916 -0.002761 0.000432 -0.000001 8 C 0.090531 -0.014176 -0.007001 -0.008609 0.000866 0.000600 9 H -0.004589 0.000937 -0.000779 0.000386 -0.000025 -0.000023 10 C -0.013595 -0.022200 -0.002515 0.000309 0.000522 0.000449 11 H 0.000600 -0.000100 0.000399 -0.000044 0.000006 -0.000006 12 C -0.022200 -0.013595 0.000449 0.000522 0.000309 -0.002515 13 H -0.000100 0.000600 -0.000006 0.000006 -0.000044 0.000399 14 C -0.014176 0.090531 0.000600 0.000866 -0.008609 -0.007001 15 H 0.000937 -0.004589 -0.000023 -0.000025 0.000386 -0.000779 16 H -0.006328 -0.013413 -0.000001 0.000432 -0.002761 0.000916 7 8 9 10 11 12 1 C -0.013413 0.090531 -0.004589 -0.013595 0.000600 -0.022200 2 C -0.006328 -0.014176 0.000937 -0.022200 -0.000100 -0.013595 3 H 0.000916 -0.007001 -0.000779 -0.002515 0.000399 0.000449 4 H -0.002761 -0.008609 0.000386 0.000309 -0.000044 0.000522 5 H 0.000432 0.000866 -0.000025 0.000522 0.000006 0.000309 6 H -0.000001 0.000600 -0.000023 0.000449 -0.000006 -0.002515 7 H 0.564534 0.370661 -0.043173 -0.029610 0.005451 -0.013391 8 C 0.370661 5.097590 0.362271 0.564589 -0.059613 -0.043047 9 H -0.043173 0.362271 0.573360 -0.026903 -0.007313 0.005469 10 C -0.029610 0.564589 -0.026903 4.789080 0.369501 0.546342 11 H 0.005451 -0.059613 -0.007313 0.369501 0.617450 -0.045300 12 C -0.013391 -0.043047 0.005469 0.546342 -0.045300 4.789080 13 H -0.000012 0.006654 -0.000159 -0.045300 -0.008005 0.369501 14 C 0.005834 -0.030611 0.000390 -0.043047 0.006654 0.564589 15 H -0.000092 0.000390 -0.000007 0.005469 -0.000159 -0.026903 16 H 0.005132 0.005834 -0.000092 -0.013391 -0.000012 -0.029610 13 14 15 16 1 C -0.000100 -0.014176 0.000937 -0.006328 2 C 0.000600 0.090531 -0.004589 -0.013413 3 H -0.000006 0.000600 -0.000023 -0.000001 4 H 0.000006 0.000866 -0.000025 0.000432 5 H -0.000044 -0.008609 0.000386 -0.002761 6 H 0.000399 -0.007001 -0.000779 0.000916 7 H -0.000012 0.005834 -0.000092 0.005132 8 C 0.006654 -0.030611 0.000390 0.005834 9 H -0.000159 0.000390 -0.000007 -0.000092 10 C -0.045300 -0.043047 0.005469 -0.013391 11 H -0.008005 0.006654 -0.000159 -0.000012 12 C 0.369501 0.564589 -0.026903 -0.029610 13 H 0.617450 -0.059613 -0.007313 0.005451 14 C -0.059613 5.097591 0.362271 0.370661 15 H -0.007313 0.362271 0.573360 -0.043173 16 H 0.005451 0.370661 -0.043173 0.564533 Mulliken atomic charges: 1 1 C -0.297483 2 C -0.297483 3 H 0.152241 4 H 0.145307 5 H 0.145307 6 H 0.152241 7 H 0.155822 8 C -0.336929 9 H 0.140251 10 C -0.079699 11 H 0.120490 12 C -0.079699 13 H 0.120490 14 C -0.336929 15 H 0.140251 16 H 0.155822 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000065 2 C 0.000065 8 C -0.040856 10 C 0.040791 12 C 0.040791 14 C -0.040856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6987 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9562 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6384 YYY= 0.0000 ZZZ= 0.1719 XYY= 1.1149 XXY= 0.0000 XXZ= -1.8782 XZZ= 1.1852 YZZ= 0.0000 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2617 YYYY= -313.6006 ZZZZ= -102.5959 XXXY= 0.0000 XXXZ= 16.8190 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.7285 ZZZY= 0.0000 XXYY= -122.3002 XXZZ= -82.8303 YYZZ= -71.9629 XXYZ= 0.0000 YYXZ= 4.1429 ZZXY= 0.0000 N-N= 2.239727935832D+02 E-N=-9.900698743927D+02 KE= 2.321593363532D+02 B after Tr= -0.022120 2.792264 1.306717 Rot= 0.463649 -0.463648 0.533879 0.533885 Ang= 124.75 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,6,D4,0 C,1,B7,2,A6,6,D5,0 H,8,B8,1,A7,2,D6,0 C,8,B9,1,A8,2,D7,0 H,10,B10,8,A9,1,D8,0 C,10,B11,8,A10,1,D9,0 H,12,B12,10,A11,8,D10,0 C,12,B13,10,A12,8,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.38596332 B2=1.08419156 B3=1.08628859 B4=1.08628859 B5=1.08419154 B6=2.42514672 B7=2.27250537 B8=1.08731785 B9=1.38304259 B10=1.08909145 B11=1.40720604 B12=1.08909144 B13=1.38304261 B14=1.08731785 B15=1.08403996 A1=120.05217027 A2=119.98518697 A3=119.98517814 A4=120.05216715 A5=98.90890864 A6=109.1164255 A7=104.48252629 A8=102.26531259 A9=118.66786063 A10=122.03410739 A11=117.90955388 A12=122.03410506 A13=120.02321244 A14=120.66126076 D1=154.28871438 D2=-154.28869541 D3=0. D4=-128.36335114 D5=-103.1873512 D6=175.27268883 D7=49.46998176 D8=108.36085676 D9=-57.90238747 D10=166.36261341 D11=0. D12=172.81412012 D13=-33.14471849 1\1\GINC-CX1-13-34-2\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\18-Mar-2011 \0\\# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity\\ Title Card Required\\0,1\C,-0.0039264026,-0.108500961,-0.0015085431\C, -0.003918659,-0.1085114248,1.3844547785\H,0.9341672432,-0.1340058338,- 0.5444644726\H,-0.8624493096,-0.4934968279,-0.5444077129\H,-0.86243544 41,-0.4935158058,1.9273575804\H,0.9341810685,-0.1340247112,1.927399783 8\H,-1.4393142267,1.8098222838,-0.3770539565\C,-0.4367736678,1.9946128 503,-0.7457102639\H,-0.3343270812,1.9272202213,-1.8260912355\C,0.45540 95775,2.7553014112,-0.0121103855\H,1.3143369345,3.1894533385,-0.521890 8073\C,0.4554179021,2.7552899969,1.3950956577\H,1.3143514609,3.1894333 303,1.9048729417\C,-0.4367568953,1.9945897386,2.1286937128\H,-0.334297 5233,1.9271794753,3.2090723663\H,-1.4393020019,1.8098058747,1.76004636 93\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438965\RMSD=3.519e-09\ RMSF=8.033e-06\Dipole=-0.0237539,-0.1531564,-0.0000008\Quadrupole=1.17 85694,-2.6852697,1.5067003,1.4556041,0.0000136,-0.0000427\PG=C01 [X(C6 H10)]\\@ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 9 minutes 45.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 14:42:18 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0039264026,-0.108500961,-0.0015085431 C,0,-0.003918659,-0.1085114248,1.3844547785 H,0,0.9341672432,-0.1340058338,-0.5444644726 H,0,-0.8624493096,-0.4934968279,-0.5444077129 H,0,-0.8624354441,-0.4935158058,1.9273575804 H,0,0.9341810685,-0.1340247112,1.9273997838 H,0,-1.4393142267,1.8098222838,-0.3770539565 C,0,-0.4367736678,1.9946128503,-0.7457102639 H,0,-0.3343270812,1.9272202213,-1.8260912355 C,0,0.4554095775,2.7553014112,-0.0121103855 H,0,1.3143369345,3.1894533385,-0.5218908073 C,0,0.4554179021,2.7552899969,1.3950956577 H,0,1.3143514609,3.1894333303,1.9048729417 C,0,-0.4367568953,1.9945897386,2.1286937128 H,0,-0.3342975233,1.9271794753,3.2090723663 H,0,-1.4393020019,1.8098058747,1.7600463693 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0842 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.4251 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.2725 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.7536 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.9004 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9004 calculate D2E/DX2 analytically ! ! R11 R(2,14) 2.2725 calculate D2E/DX2 analytically ! ! R12 R(2,15) 2.7536 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.4251 calculate D2E/DX2 analytically ! ! R14 R(3,8) 2.5399 calculate D2E/DX2 analytically ! ! R15 R(4,8) 2.5323 calculate D2E/DX2 analytically ! ! R16 R(5,14) 2.5323 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.5399 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.084 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.383 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R22 R(10,12) 1.4072 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0873 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0522 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9852 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 98.9089 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 109.1164 calculate D2E/DX2 analytically ! ! A5 A(2,1,9) 131.4999 calculate D2E/DX2 analytically ! ! A6 A(2,1,10) 90.2098 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 115.1638 calculate D2E/DX2 analytically ! ! A8 A(3,1,7) 116.9477 calculate D2E/DX2 analytically ! ! A9 A(3,1,9) 77.8412 calculate D2E/DX2 analytically ! ! A10 A(3,1,10) 83.36 calculate D2E/DX2 analytically ! ! A11 A(4,1,7) 74.6436 calculate D2E/DX2 analytically ! ! A12 A(4,1,9) 80.5625 calculate D2E/DX2 analytically ! ! A13 A(4,1,10) 118.2471 calculate D2E/DX2 analytically ! ! A14 A(7,1,9) 40.6754 calculate D2E/DX2 analytically ! ! A15 A(7,1,10) 46.5393 calculate D2E/DX2 analytically ! ! A16 A(9,1,10) 44.4899 calculate D2E/DX2 analytically ! ! A17 A(1,2,5) 119.9852 calculate D2E/DX2 analytically ! ! A18 A(1,2,6) 120.0522 calculate D2E/DX2 analytically ! ! A19 A(1,2,12) 90.2098 calculate D2E/DX2 analytically ! ! A20 A(1,2,14) 109.1165 calculate D2E/DX2 analytically ! ! A21 A(1,2,15) 131.4999 calculate D2E/DX2 analytically ! ! A22 A(1,2,16) 98.9089 calculate D2E/DX2 analytically ! ! A23 A(5,2,6) 115.1638 calculate D2E/DX2 analytically ! ! A24 A(5,2,12) 118.2471 calculate D2E/DX2 analytically ! ! A25 A(5,2,15) 80.5625 calculate D2E/DX2 analytically ! ! A26 A(5,2,16) 74.6436 calculate D2E/DX2 analytically ! ! A27 A(6,2,12) 83.36 calculate D2E/DX2 analytically ! ! A28 A(6,2,15) 77.8412 calculate D2E/DX2 analytically ! ! A29 A(6,2,16) 116.9477 calculate D2E/DX2 analytically ! ! A30 A(12,2,15) 44.4899 calculate D2E/DX2 analytically ! ! A31 A(12,2,16) 46.5393 calculate D2E/DX2 analytically ! ! A32 A(15,2,16) 40.6755 calculate D2E/DX2 analytically ! ! A33 A(3,8,4) 42.3515 calculate D2E/DX2 analytically ! ! A34 A(3,8,7) 109.231 calculate D2E/DX2 analytically ! ! A35 A(3,8,9) 88.6206 calculate D2E/DX2 analytically ! ! A36 A(3,8,10) 94.0558 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 69.5134 calculate D2E/DX2 analytically ! ! A38 A(4,8,9) 91.9442 calculate D2E/DX2 analytically ! ! A39 A(4,8,10) 127.3507 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 114.4864 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 120.6613 calculate D2E/DX2 analytically ! ! A42 A(9,8,10) 120.0232 calculate D2E/DX2 analytically ! ! A43 A(1,10,11) 121.3466 calculate D2E/DX2 analytically ! ! A44 A(1,10,12) 89.7902 calculate D2E/DX2 analytically ! ! A45 A(8,10,11) 118.6679 calculate D2E/DX2 analytically ! ! A46 A(8,10,12) 122.0341 calculate D2E/DX2 analytically ! ! A47 A(11,10,12) 117.9096 calculate D2E/DX2 analytically ! ! A48 A(2,12,10) 89.7902 calculate D2E/DX2 analytically ! ! A49 A(2,12,13) 121.3466 calculate D2E/DX2 analytically ! ! A50 A(10,12,13) 117.9096 calculate D2E/DX2 analytically ! ! A51 A(10,12,14) 122.0341 calculate D2E/DX2 analytically ! ! A52 A(13,12,14) 118.6679 calculate D2E/DX2 analytically ! ! A53 A(5,14,6) 42.3516 calculate D2E/DX2 analytically ! ! A54 A(5,14,12) 127.3507 calculate D2E/DX2 analytically ! ! A55 A(5,14,15) 91.9442 calculate D2E/DX2 analytically ! ! A56 A(5,14,16) 69.5134 calculate D2E/DX2 analytically ! ! A57 A(6,14,12) 94.0558 calculate D2E/DX2 analytically ! ! A58 A(6,14,15) 88.6206 calculate D2E/DX2 analytically ! ! A59 A(6,14,16) 109.231 calculate D2E/DX2 analytically ! ! A60 A(12,14,15) 120.0232 calculate D2E/DX2 analytically ! ! A61 A(12,14,16) 120.6613 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.4864 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -154.2887 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) 82.4453 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,14) 103.1873 calculate D2E/DX2 analytically ! ! D5 D(3,1,2,15) 100.7762 calculate D2E/DX2 analytically ! ! D6 D(3,1,2,16) 128.3633 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,6) 154.2887 calculate D2E/DX2 analytically ! ! D9 D(4,1,2,12) -123.266 calculate D2E/DX2 analytically ! ! D10 D(4,1,2,14) -102.524 calculate D2E/DX2 analytically ! ! D11 D(4,1,2,15) -104.9351 calculate D2E/DX2 analytically ! ! D12 D(4,1,2,16) -77.3479 calculate D2E/DX2 analytically ! ! D13 D(7,1,2,5) 77.348 calculate D2E/DX2 analytically ! ! D14 D(7,1,2,6) -128.3634 calculate D2E/DX2 analytically ! ! D15 D(7,1,2,12) -45.918 calculate D2E/DX2 analytically ! ! D16 D(7,1,2,14) -25.176 calculate D2E/DX2 analytically ! ! D17 D(7,1,2,15) -27.5872 calculate D2E/DX2 analytically ! ! D18 D(7,1,2,16) 0.0 calculate D2E/DX2 analytically ! ! D19 D(8,1,2,5) 102.524 calculate D2E/DX2 analytically ! ! D20 D(8,1,2,6) -103.1874 calculate D2E/DX2 analytically ! ! D21 D(8,1,2,12) -20.742 calculate D2E/DX2 analytically ! ! D22 D(8,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D23 D(8,1,2,15) -2.4112 calculate D2E/DX2 analytically ! ! D24 D(8,1,2,16) 25.176 calculate D2E/DX2 analytically ! ! D25 D(9,1,2,5) 104.9351 calculate D2E/DX2 analytically ! ! D26 D(9,1,2,6) -100.7762 calculate D2E/DX2 analytically ! ! D27 D(9,1,2,12) -18.3309 calculate D2E/DX2 analytically ! ! D28 D(9,1,2,14) 2.4111 calculate D2E/DX2 analytically ! ! D29 D(9,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,1,2,16) 27.5871 calculate D2E/DX2 analytically ! ! D31 D(10,1,2,5) 123.266 calculate D2E/DX2 analytically ! ! D32 D(10,1,2,6) -82.4454 calculate D2E/DX2 analytically ! ! D33 D(10,1,2,12) 0.0 calculate D2E/DX2 analytically ! ! D34 D(10,1,2,14) 20.742 calculate D2E/DX2 analytically ! ! D35 D(10,1,2,15) 18.3308 calculate D2E/DX2 analytically ! ! D36 D(10,1,2,16) 45.918 calculate D2E/DX2 analytically ! ! D37 D(2,1,10,11) 123.0828 calculate D2E/DX2 analytically ! ! D38 D(2,1,10,12) 0.0 calculate D2E/DX2 analytically ! ! D39 D(3,1,10,11) 2.8345 calculate D2E/DX2 analytically ! ! D40 D(3,1,10,12) -120.2482 calculate D2E/DX2 analytically ! ! D41 D(4,1,10,11) -112.2152 calculate D2E/DX2 analytically ! ! D42 D(4,1,10,12) 124.7021 calculate D2E/DX2 analytically ! ! D43 D(7,1,10,11) -134.8015 calculate D2E/DX2 analytically ! ! D44 D(7,1,10,12) 102.1158 calculate D2E/DX2 analytically ! ! D45 D(9,1,10,11) -76.5581 calculate D2E/DX2 analytically ! ! D46 D(9,1,10,12) 160.3591 calculate D2E/DX2 analytically ! ! D47 D(1,2,12,10) 0.0 calculate D2E/DX2 analytically ! ! D48 D(1,2,12,13) -123.0827 calculate D2E/DX2 analytically ! ! D49 D(5,2,12,10) -124.702 calculate D2E/DX2 analytically ! ! D50 D(5,2,12,13) 112.2152 calculate D2E/DX2 analytically ! ! D51 D(6,2,12,10) 120.2482 calculate D2E/DX2 analytically ! ! D52 D(6,2,12,13) -2.8345 calculate D2E/DX2 analytically ! ! D53 D(15,2,12,10) -160.3591 calculate D2E/DX2 analytically ! ! D54 D(15,2,12,13) 76.5581 calculate D2E/DX2 analytically ! ! D55 D(16,2,12,10) -102.1158 calculate D2E/DX2 analytically ! ! D56 D(16,2,12,13) 134.8015 calculate D2E/DX2 analytically ! ! D57 D(3,8,10,11) 84.1999 calculate D2E/DX2 analytically ! ! D58 D(3,8,10,12) -82.0633 calculate D2E/DX2 analytically ! ! D59 D(4,8,10,11) 112.8117 calculate D2E/DX2 analytically ! ! D60 D(4,8,10,12) -53.4515 calculate D2E/DX2 analytically ! ! D61 D(7,8,10,11) -160.5921 calculate D2E/DX2 analytically ! ! D62 D(7,8,10,12) 33.1447 calculate D2E/DX2 analytically ! ! D63 D(9,8,10,11) -6.5509 calculate D2E/DX2 analytically ! ! D64 D(9,8,10,12) -172.8141 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,2) 0.0 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,13) 125.9266 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,14) -40.436 calculate D2E/DX2 analytically ! ! D68 D(8,10,12,2) 40.436 calculate D2E/DX2 analytically ! ! D69 D(8,10,12,13) 166.3626 calculate D2E/DX2 analytically ! ! D70 D(8,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,2) -125.9267 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,14) -166.3627 calculate D2E/DX2 analytically ! ! D74 D(10,12,14,5) 53.4516 calculate D2E/DX2 analytically ! ! D75 D(10,12,14,6) 82.0634 calculate D2E/DX2 analytically ! ! D76 D(10,12,14,15) 172.8141 calculate D2E/DX2 analytically ! ! D77 D(10,12,14,16) -33.1447 calculate D2E/DX2 analytically ! ! D78 D(13,12,14,5) -112.8117 calculate D2E/DX2 analytically ! ! D79 D(13,12,14,6) -84.1998 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,15) 6.5509 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,16) 160.592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003926 -0.108501 -0.001509 2 6 0 -0.003919 -0.108511 1.384455 3 1 0 0.934167 -0.134006 -0.544464 4 1 0 -0.862449 -0.493497 -0.544408 5 1 0 -0.862435 -0.493516 1.927358 6 1 0 0.934181 -0.134025 1.927400 7 1 0 -1.439314 1.809822 -0.377054 8 6 0 -0.436774 1.994613 -0.745710 9 1 0 -0.334327 1.927220 -1.826091 10 6 0 0.455410 2.755301 -0.012110 11 1 0 1.314337 3.189453 -0.521891 12 6 0 0.455418 2.755290 1.395096 13 1 0 1.314351 3.189433 1.904873 14 6 0 -0.436757 1.994590 2.128694 15 1 0 -0.334298 1.927179 3.209072 16 1 0 -1.439302 1.809806 1.760046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385963 0.000000 3 H 1.084192 2.145084 0.000000 4 H 1.086289 2.146113 1.832229 0.000000 5 H 2.146112 1.086289 3.076838 2.471765 0.000000 6 H 2.145084 1.084192 2.471864 3.076838 1.832229 7 H 2.425147 2.973765 3.072443 2.380349 3.308847 8 C 2.272505 3.024582 2.539881 2.532274 3.676583 9 H 2.753621 3.815885 2.738667 2.789533 4.497470 10 C 2.900425 3.219130 2.976694 3.546094 4.006628 11 H 3.589585 4.030946 3.345208 4.278204 4.929647 12 C 3.219130 2.900424 3.512709 4.006627 3.546094 13 H 4.030945 3.589584 4.145967 4.929646 4.278203 14 C 3.024582 2.272504 3.681865 3.676583 2.532273 15 H 3.815884 2.753619 4.466153 4.497469 2.789532 16 H 2.973765 2.425147 3.836995 3.308847 2.380348 6 7 8 9 10 6 H 0.000000 7 H 3.836995 0.000000 8 C 3.681865 1.084040 0.000000 9 H 4.466155 1.826058 1.087318 0.000000 10 C 3.512709 2.148742 1.383043 2.144745 0.000000 11 H 4.145968 3.083335 2.131696 2.451992 1.089091 12 C 2.976693 2.761238 2.440837 3.418398 1.407206 13 H 3.345207 3.833170 3.394058 4.269826 2.145012 14 C 2.539880 2.705186 2.874404 3.956685 2.440837 15 H 2.738665 3.754349 3.956685 5.035164 3.418398 16 H 3.072443 2.137100 2.705186 3.754349 2.761238 11 12 13 14 15 11 H 0.000000 12 C 2.145012 0.000000 13 H 2.426764 1.089091 0.000000 14 C 3.394058 1.383043 2.131696 0.000000 15 H 4.269826 2.144745 2.451992 1.087318 0.000000 16 H 3.833170 2.148742 3.083335 1.084040 1.826058 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 1.576898 -0.692983 -0.227304 2 6 0 1.576899 0.692980 -0.227304 3 1 0 1.473623 -1.235933 -1.160048 4 1 0 2.075904 -1.235885 0.570363 5 1 0 2.075907 1.235880 0.570364 6 1 0 1.473625 1.235931 -1.160047 7 1 0 -0.126645 -1.068550 1.457400 8 6 0 -0.447064 -1.437202 0.489634 9 1 0 -0.394338 -2.517582 0.378912 10 6 0 -1.322833 -0.703601 -0.289895 11 1 0 -1.870581 -1.213380 -1.081235 12 6 0 -1.322831 0.703605 -0.289896 13 1 0 -1.870577 1.213384 -1.081235 14 6 0 -0.447060 1.437202 0.489634 15 1 0 -0.394331 2.517582 0.378912 16 1 0 -0.126643 1.068550 1.457400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403574 3.4573574 2.2551251 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9727935832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543896547 A.U. after 1 cycles Convg = 0.1301D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-14 2.02D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92149 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022927 0.570370 0.382180 0.376824 -0.038180 -0.034306 2 C 0.570370 5.022927 -0.034306 -0.038180 0.376824 0.382180 3 H 0.382180 -0.034306 0.553319 -0.042363 0.004828 -0.007938 4 H 0.376824 -0.038180 -0.042363 0.570620 -0.008119 0.004828 5 H -0.038180 0.376824 0.004828 -0.008119 0.570620 -0.042363 6 H -0.034306 0.382180 -0.007938 0.004828 -0.042363 0.553319 7 H -0.013413 -0.006328 0.000916 -0.002761 0.000432 -0.000001 8 C 0.090531 -0.014176 -0.007001 -0.008609 0.000866 0.000600 9 H -0.004589 0.000937 -0.000779 0.000386 -0.000025 -0.000023 10 C -0.013595 -0.022200 -0.002515 0.000309 0.000522 0.000449 11 H 0.000600 -0.000100 0.000399 -0.000044 0.000006 -0.000006 12 C -0.022200 -0.013595 0.000449 0.000522 0.000309 -0.002515 13 H -0.000100 0.000600 -0.000006 0.000006 -0.000044 0.000399 14 C -0.014176 0.090531 0.000600 0.000866 -0.008609 -0.007001 15 H 0.000937 -0.004589 -0.000023 -0.000025 0.000386 -0.000779 16 H -0.006328 -0.013413 -0.000001 0.000432 -0.002761 0.000916 7 8 9 10 11 12 1 C -0.013413 0.090531 -0.004589 -0.013595 0.000600 -0.022200 2 C -0.006328 -0.014176 0.000937 -0.022200 -0.000100 -0.013595 3 H 0.000916 -0.007001 -0.000779 -0.002515 0.000399 0.000449 4 H -0.002761 -0.008609 0.000386 0.000309 -0.000044 0.000522 5 H 0.000432 0.000866 -0.000025 0.000522 0.000006 0.000309 6 H -0.000001 0.000600 -0.000023 0.000449 -0.000006 -0.002515 7 H 0.564534 0.370661 -0.043173 -0.029610 0.005451 -0.013391 8 C 0.370661 5.097590 0.362271 0.564589 -0.059613 -0.043047 9 H -0.043173 0.362271 0.573360 -0.026903 -0.007313 0.005469 10 C -0.029610 0.564589 -0.026903 4.789080 0.369501 0.546342 11 H 0.005451 -0.059613 -0.007313 0.369501 0.617450 -0.045300 12 C -0.013391 -0.043047 0.005469 0.546342 -0.045300 4.789080 13 H -0.000012 0.006654 -0.000159 -0.045300 -0.008005 0.369501 14 C 0.005834 -0.030611 0.000390 -0.043047 0.006654 0.564589 15 H -0.000092 0.000390 -0.000007 0.005469 -0.000159 -0.026903 16 H 0.005132 0.005834 -0.000092 -0.013391 -0.000012 -0.029610 13 14 15 16 1 C -0.000100 -0.014176 0.000937 -0.006328 2 C 0.000600 0.090531 -0.004589 -0.013413 3 H -0.000006 0.000600 -0.000023 -0.000001 4 H 0.000006 0.000866 -0.000025 0.000432 5 H -0.000044 -0.008609 0.000386 -0.002761 6 H 0.000399 -0.007001 -0.000779 0.000916 7 H -0.000012 0.005834 -0.000092 0.005132 8 C 0.006654 -0.030611 0.000390 0.005834 9 H -0.000159 0.000390 -0.000007 -0.000092 10 C -0.045300 -0.043047 0.005469 -0.013391 11 H -0.008005 0.006654 -0.000159 -0.000012 12 C 0.369501 0.564589 -0.026903 -0.029610 13 H 0.617450 -0.059613 -0.007313 0.005451 14 C -0.059613 5.097591 0.362271 0.370661 15 H -0.007313 0.362271 0.573360 -0.043173 16 H 0.005451 0.370661 -0.043173 0.564533 Mulliken atomic charges: 1 1 C -0.297483 2 C -0.297483 3 H 0.152241 4 H 0.145307 5 H 0.145307 6 H 0.152241 7 H 0.155822 8 C -0.336929 9 H 0.140251 10 C -0.079699 11 H 0.120490 12 C -0.079699 13 H 0.120490 14 C -0.336929 15 H 0.140251 16 H 0.155822 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000065 2 C 0.000065 8 C -0.040856 10 C 0.040791 12 C 0.040791 14 C -0.040856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.008349 2 C -0.008349 3 H -0.005104 4 H 0.004355 5 H 0.004355 6 H -0.005104 7 H -0.004458 8 C 0.067019 9 H 0.002061 10 C -0.060600 11 H 0.005076 12 C -0.060600 13 H 0.005076 14 C 0.067019 15 H 0.002061 16 H -0.004458 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009098 2 C -0.009098 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.064622 9 H 0.000000 10 C -0.055523 11 H 0.000000 12 C -0.055524 13 H 0.000000 14 C 0.064622 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6987 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9562 XY= 0.0000 XZ= 2.5897 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6384 YYY= 0.0000 ZZZ= 0.1719 XYY= 1.1149 XXY= 0.0000 XXZ= -1.8782 XZZ= 1.1852 YZZ= 0.0000 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2617 YYYY= -313.6006 ZZZZ= -102.5959 XXXY= 0.0000 XXXZ= 16.8190 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.7285 ZZZY= 0.0000 XXYY= -122.3002 XXZZ= -82.8303 YYZZ= -71.9629 XXYZ= 0.0000 YYXZ= 4.1429 ZZXY= 0.0000 N-N= 2.239727935832D+02 E-N=-9.900698737977D+02 KE= 2.321593362167D+02 Exact polarizability: 76.079 0.000 80.750 6.789 0.000 50.531 Approx polarizability: 130.586 0.000 137.848 12.381 0.000 74.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.8136 -5.9882 -0.0007 -0.0006 -0.0004 10.7249 Low frequencies --- 19.9064 135.8920 203.7590 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.8133 135.8377 203.7461 Red. masses -- 8.2390 2.1668 3.9488 Frc consts -- 1.3370 0.0236 0.0966 IR Inten -- 5.7990 0.7233 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 3 1 -0.13 -0.04 0.02 0.21 -0.20 0.29 -0.08 0.29 -0.18 4 1 -0.09 -0.05 0.06 0.06 0.29 0.35 0.04 0.02 -0.21 5 1 -0.09 0.05 0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 6 1 -0.13 0.04 0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 7 1 0.18 0.03 -0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 8 6 -0.36 -0.12 0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 9 1 -0.24 -0.10 0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 10 6 -0.01 -0.07 0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 11 1 0.09 0.01 -0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 12 6 -0.01 0.07 0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 13 1 0.09 -0.01 -0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 14 6 -0.36 0.12 0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 15 1 -0.24 0.10 0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 16 1 0.18 -0.03 -0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 4 5 6 A A A Frequencies -- 284.4766 377.1068 404.6546 Red. masses -- 2.7215 2.5729 2.8926 Frc consts -- 0.1298 0.2156 0.2791 IR Inten -- 0.3298 0.1088 2.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 2 6 0.10 0.00 0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 3 1 0.27 0.01 0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 4 1 -0.01 0.00 0.14 0.04 -0.01 0.01 0.31 -0.04 -0.07 5 1 -0.01 0.00 0.14 0.04 0.01 0.01 -0.31 -0.04 0.07 6 1 0.27 -0.01 0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 7 1 0.14 -0.14 -0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 8 6 0.05 -0.04 -0.16 0.02 0.22 0.03 0.04 0.04 -0.02 9 1 0.03 -0.03 -0.28 0.06 0.20 0.33 -0.12 0.02 0.07 10 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 11 1 -0.37 0.03 0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 12 6 -0.16 0.00 0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 13 1 -0.37 -0.03 0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 14 6 0.05 0.04 -0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 15 1 0.03 0.03 -0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 16 1 0.14 0.14 -0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.4420 591.2567 623.9649 Red. masses -- 2.5088 2.0018 1.0935 Frc consts -- 0.3555 0.4123 0.2508 IR Inten -- 0.6215 0.0135 1.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 3 1 0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 4 1 0.08 -0.06 -0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 5 1 -0.08 -0.06 0.07 -0.02 -0.01 0.02 0.44 0.06 -0.24 6 1 -0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 7 1 -0.31 0.09 0.14 0.08 -0.48 0.21 -0.02 -0.02 0.00 8 6 -0.08 0.02 0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 9 1 0.06 0.03 0.09 -0.12 -0.04 -0.33 0.02 0.01 -0.06 10 6 0.14 0.00 -0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 11 1 0.40 0.04 -0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 12 6 -0.14 0.00 0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 13 1 -0.40 0.04 0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 14 6 0.08 0.02 -0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 15 1 -0.06 0.03 -0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 16 1 0.31 0.09 -0.14 -0.08 -0.48 -0.21 -0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.7880 782.4538 815.1612 Red. masses -- 1.2073 1.5040 1.1178 Frc consts -- 0.3454 0.5425 0.4376 IR Inten -- 24.2171 0.5099 0.1672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 2 6 -0.02 0.00 0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 3 1 -0.02 0.00 0.01 -0.02 -0.01 0.03 0.33 -0.05 -0.06 4 1 0.02 0.01 0.00 -0.10 0.01 0.05 0.34 0.14 -0.09 5 1 0.02 -0.01 0.00 0.10 0.01 -0.05 0.34 -0.14 -0.09 6 1 -0.02 0.00 0.01 0.02 -0.01 -0.03 0.33 0.05 -0.06 7 1 0.19 0.11 -0.14 0.30 0.13 -0.19 -0.31 -0.15 0.19 8 6 0.00 -0.04 -0.01 0.01 -0.04 -0.02 0.00 -0.01 0.02 9 1 -0.32 -0.09 0.28 -0.42 -0.10 0.31 -0.27 -0.04 0.06 10 6 0.07 0.00 -0.04 0.12 0.03 -0.06 -0.02 0.03 -0.01 11 1 -0.37 -0.05 0.29 -0.12 -0.02 0.14 -0.03 0.02 -0.01 12 6 0.07 0.00 -0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 13 1 -0.37 0.05 0.29 0.12 -0.02 -0.14 -0.03 -0.02 -0.01 14 6 0.00 0.04 -0.01 -0.01 -0.04 0.02 0.00 0.01 0.02 15 1 -0.32 0.09 0.28 0.42 -0.10 -0.31 -0.27 0.04 0.06 16 1 0.19 -0.11 -0.14 -0.30 0.13 0.19 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 855.2874 910.2959 951.6301 Red. masses -- 1.0297 1.1534 1.3760 Frc consts -- 0.4438 0.5631 0.7342 IR Inten -- 0.2469 13.8252 17.0499 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 6 0.01 0.01 0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 3 1 0.08 0.43 -0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 4 1 -0.12 -0.43 -0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 5 1 -0.12 0.43 -0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 6 1 0.08 -0.43 -0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 7 1 -0.07 -0.03 0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 8 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 9 1 -0.08 -0.01 0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 10 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 11 1 0.00 0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 12 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 13 1 0.00 -0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 14 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 15 1 -0.08 0.01 0.03 -0.27 0.04 0.16 0.08 0.13 0.42 16 1 -0.07 0.03 0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5200 984.5589 992.4816 Red. masses -- 1.2872 1.3171 1.1332 Frc consts -- 0.7158 0.7522 0.6576 IR Inten -- 0.1579 2.8289 2.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 0.00 -0.04 2 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 0.00 0.04 3 1 0.10 0.04 -0.05 0.06 0.07 -0.03 0.53 0.00 -0.11 4 1 0.05 0.01 -0.03 0.39 0.07 -0.17 -0.29 0.06 0.16 5 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 0.29 0.06 -0.16 6 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 -0.53 0.00 0.11 7 1 -0.20 0.07 0.07 0.22 0.02 -0.07 0.19 0.05 -0.08 8 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 9 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.14 0.01 -0.05 10 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 0.01 11 1 -0.30 -0.07 0.16 -0.25 -0.04 0.18 0.12 -0.01 -0.06 12 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 -0.01 13 1 -0.30 0.07 0.16 0.25 -0.04 -0.18 -0.12 -0.01 0.06 14 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 15 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.14 0.01 0.05 16 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.9463 1016.8171 1110.3103 Red. masses -- 1.1861 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8785 5.3546 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 2 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 3 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 4 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.08 0.04 -0.03 5 1 -0.28 0.09 0.11 -0.22 0.02 0.10 0.08 -0.04 -0.03 6 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.04 -0.02 7 1 -0.45 0.02 0.13 0.34 0.11 -0.18 -0.18 0.25 -0.10 8 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 9 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 0.15 0.05 -0.01 10 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 11 1 -0.08 0.07 0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 12 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 13 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 14 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 15 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 16 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6256 1255.4760 1260.5249 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6787 IR Inten -- 0.4967 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 2 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 3 1 -0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 4 1 -0.01 -0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 5 1 0.01 -0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 6 1 0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 7 1 -0.22 0.21 -0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 8 6 0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 9 1 0.38 -0.13 0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 10 6 0.02 0.08 0.05 0.01 0.00 0.02 0.04 -0.04 0.04 11 1 -0.12 0.32 -0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 12 6 -0.02 0.08 -0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 13 1 0.12 0.32 0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 14 6 -0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 15 1 -0.38 -0.13 -0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 16 1 0.22 0.21 0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3660 1326.9334 1454.9761 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2763 1.5203 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 3 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 4 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 5 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 6 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.00 0.00 7 1 0.25 -0.27 0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 8 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 9 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 10 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 11 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 12 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 13 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 14 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 15 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 16 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4474 1514.3239 1567.9636 Red. masses -- 1.1082 1.6329 1.4340 Frc consts -- 1.4544 2.2062 2.0771 IR Inten -- 1.1768 6.8616 2.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 2 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 3 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 4 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 5 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 0.03 0.27 -0.27 6 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 0.18 0.27 0.20 7 1 -0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.04 9 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.26 10 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 11 1 0.00 -0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 12 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 13 1 0.00 -0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 14 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 15 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.26 16 1 0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.09 31 32 33 A A A Frequencies -- 1613.4676 1617.2929 3152.8177 Red. masses -- 2.4783 2.3653 1.0815 Frc consts -- 3.8012 3.6452 6.3340 IR Inten -- 1.3587 0.6240 3.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 4 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 5 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 6 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 7 1 -0.06 0.36 -0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 8 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.07 -0.07 -0.22 -0.16 -0.08 -0.33 -0.01 0.20 0.02 10 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 11 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 12 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 13 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 14 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 15 1 -0.07 0.07 -0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 16 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3162.2109 3163.1053 3170.3609 Red. masses -- 1.0535 1.0645 1.0617 Frc consts -- 6.2065 6.2752 6.2874 IR Inten -- 2.9470 23.1457 26.9748 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 2 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 3 1 0.05 0.19 0.33 -0.01 -0.03 -0.05 -0.02 -0.07 -0.12 4 1 -0.24 0.27 -0.41 0.03 -0.04 0.06 0.08 -0.09 0.14 5 1 0.24 0.27 0.41 0.03 0.04 0.06 -0.08 -0.09 -0.14 6 1 -0.05 0.19 -0.33 -0.01 0.03 -0.05 0.02 -0.07 0.12 7 1 0.04 0.05 0.13 -0.10 -0.12 -0.29 0.12 0.15 0.35 8 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.03 -0.03 9 1 0.01 -0.15 -0.02 -0.02 0.48 0.06 0.02 -0.50 -0.06 10 6 0.01 0.00 0.01 0.02 0.02 0.02 0.01 0.00 0.01 11 1 -0.05 -0.05 -0.08 -0.19 -0.18 -0.27 -0.09 -0.08 -0.12 12 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 13 1 0.05 -0.05 0.08 -0.19 0.18 -0.27 0.09 -0.08 0.12 14 6 0.01 0.01 0.01 0.01 0.03 0.02 0.02 0.03 0.03 15 1 -0.01 -0.15 0.02 -0.02 -0.48 0.06 -0.02 -0.50 0.06 16 1 -0.04 0.05 -0.13 -0.10 0.12 -0.29 -0.12 0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4416 3177.4786 3239.0908 Red. masses -- 1.0665 1.0832 1.1144 Frc consts -- 6.3323 6.4432 6.8886 IR Inten -- 10.6114 7.6697 1.0928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 2 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 3 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 4 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 5 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 6 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 7 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 8 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 9 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 10 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 0.10 0.09 0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 12 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.10 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 14 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 15 1 0.00 0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.6310 3247.1092 3263.4458 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9206 7.0076 IR Inten -- 8.2068 15.9226 22.2364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 2 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 3 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 4 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 5 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 -0.19 -0.22 -0.31 6 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 7 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 -0.02 -0.02 -0.06 8 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 0.01 0.01 9 1 -0.03 0.43 0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 14 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 15 1 -0.03 -0.43 0.04 -0.02 -0.38 0.03 0.00 0.05 0.00 16 1 0.17 -0.19 0.48 0.16 -0.18 0.47 -0.02 0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80475 522.00018 800.28430 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16593 0.10823 Rotational constants (GHZ): 4.34036 3.45736 2.25513 1 imaginary frequencies ignored. Zero-point vibrational energy 369070.8 (Joules/Mol) 88.21005 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.44 293.14 409.30 542.57 582.21 (Kelvin) 705.64 850.69 897.75 1002.52 1125.78 1172.83 1230.57 1309.71 1369.18 1397.80 1416.56 1427.96 1454.52 1462.97 1597.49 1603.70 1806.35 1813.61 1843.60 1909.16 2093.38 2147.30 2178.77 2255.95 2321.42 2326.92 4536.20 4549.71 4551.00 4561.44 4567.31 4571.68 4660.32 4668.29 4671.86 4695.36 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403325 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873870D-51 -51.058553 -117.566663 Total V=0 0.397908D+14 13.599782 31.314656 Vib (Bot) 0.200401D-63 -63.698099 -146.670293 Vib (Bot) 1 0.149856D+01 0.175674 0.404503 Vib (Bot) 2 0.977233D+00 -0.010002 -0.023030 Vib (Bot) 3 0.674238D+00 -0.171187 -0.394172 Vib (Bot) 4 0.480422D+00 -0.318377 -0.733090 Vib (Bot) 5 0.438960D+00 -0.357575 -0.823348 Vib (Bot) 6 0.337944D+00 -0.471155 -1.084874 Vib (Bot) 7 0.254815D+00 -0.593776 -1.367219 Vib (V=0) 0.912507D+01 0.960236 2.211026 Vib (V=0) 1 0.207977D+01 0.318016 0.732258 Vib (V=0) 2 0.159772D+01 0.203500 0.468576 Vib (V=0) 3 0.133940D+01 0.126911 0.292224 Vib (V=0) 4 0.119340D+01 0.076787 0.176808 Vib (V=0) 5 0.116535D+01 0.066455 0.153018 Vib (V=0) 6 0.110350D+01 0.042770 0.098482 Vib (V=0) 7 0.106119D+01 0.025792 0.059388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149193D+06 5.173749 11.912996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002979 -0.000013019 0.000017452 2 6 0.000002982 -0.000013024 -0.000017471 3 1 -0.000002605 0.000000338 -0.000001255 4 1 0.000000835 0.000009635 -0.000002736 5 1 0.000000831 0.000009633 0.000002746 6 1 -0.000002597 0.000000313 0.000001252 7 1 0.000008676 -0.000010000 0.000001447 8 6 -0.000000210 0.000023422 -0.000004453 9 1 -0.000000212 -0.000007539 0.000006960 10 6 -0.000009460 -0.000002980 -0.000002115 11 1 -0.000000001 0.000000133 -0.000000948 12 6 -0.000009464 -0.000002954 0.000002114 13 1 -0.000000004 0.000000140 0.000000951 14 6 -0.000000212 0.000023425 0.000004461 15 1 -0.000000217 -0.000007523 -0.000006955 16 1 0.000008680 -0.000010002 -0.000001449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023425 RMS 0.000008030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013301 RMS 0.000002277 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01382 0.00070 0.00242 0.00507 0.00721 Eigenvalues --- 0.00745 0.00866 0.00969 0.00996 0.01156 Eigenvalues --- 0.01326 0.01346 0.01536 0.01688 0.01761 Eigenvalues --- 0.02213 0.02288 0.02713 0.02962 0.04132 Eigenvalues --- 0.04236 0.05254 0.05373 0.05658 0.07556 Eigenvalues --- 0.07778 0.09475 0.10619 0.25360 0.25815 Eigenvalues --- 0.28081 0.28216 0.28743 0.29347 0.30037 Eigenvalues --- 0.30160 0.32402 0.34985 0.35299 0.36680 Eigenvalues --- 0.37970 0.49623 Eigenvectors required to have negative eigenvalues: R11 R5 R6 R12 R7 1 0.33903 0.33903 0.24779 0.24779 0.18326 R10 R16 R15 R14 R17 1 0.18326 0.17777 0.17777 0.17104 0.17104 Angle between quadratic step and forces= 75.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010546 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R2 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R3 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R4 4.58286 0.00000 0.00000 -0.00054 -0.00054 4.58232 R5 4.29441 0.00000 0.00000 -0.00036 -0.00036 4.29405 R6 5.20359 0.00000 0.00000 -0.00054 -0.00054 5.20305 R7 5.48101 0.00000 0.00000 -0.00003 -0.00003 5.48098 R8 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R9 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R10 5.48101 0.00000 0.00000 -0.00003 -0.00003 5.48098 R11 4.29441 0.00000 0.00000 -0.00036 -0.00036 4.29405 R12 5.20359 0.00000 0.00000 -0.00054 -0.00054 5.20305 R13 4.58286 0.00000 0.00000 -0.00054 -0.00054 4.58232 R14 4.79968 0.00000 0.00000 -0.00002 -0.00002 4.79966 R15 4.78530 0.00000 0.00000 -0.00062 -0.00062 4.78469 R16 4.78530 0.00000 0.00000 -0.00061 -0.00061 4.78469 R17 4.79968 0.00000 0.00000 -0.00001 -0.00001 4.79966 R18 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R19 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R20 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61359 R21 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R22 2.65923 0.00000 0.00000 -0.00003 -0.00003 2.65920 R23 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R24 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61359 R25 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R26 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 A1 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A2 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A3 1.72629 0.00000 0.00000 -0.00001 -0.00001 1.72628 A4 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A5 2.29511 0.00000 0.00000 0.00006 0.00006 2.29517 A6 1.57446 0.00000 0.00000 0.00000 0.00000 1.57445 A7 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A8 2.04112 0.00000 0.00000 0.00020 0.00020 2.04133 A9 1.35859 0.00000 0.00000 0.00011 0.00011 1.35869 A10 1.45491 0.00000 0.00000 0.00021 0.00021 1.45512 A11 1.30278 0.00000 0.00000 -0.00020 -0.00020 1.30258 A12 1.40608 0.00000 0.00000 -0.00016 -0.00016 1.40592 A13 2.06380 0.00000 0.00000 -0.00017 -0.00017 2.06363 A14 0.70992 0.00000 0.00000 0.00007 0.00007 0.70999 A15 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A16 0.77650 0.00000 0.00000 0.00005 0.00005 0.77654 A17 2.09414 0.00000 0.00000 0.00002 0.00002 2.09416 A18 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A19 1.57446 0.00000 0.00000 0.00000 0.00000 1.57445 A20 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A21 2.29511 0.00000 0.00000 0.00006 0.00006 2.29517 A22 1.72629 0.00000 0.00000 -0.00001 -0.00001 1.72628 A23 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A24 2.06380 0.00000 0.00000 -0.00017 -0.00017 2.06363 A25 1.40608 0.00000 0.00000 -0.00016 -0.00016 1.40592 A26 1.30278 0.00000 0.00000 -0.00020 -0.00020 1.30258 A27 1.45491 0.00000 0.00000 0.00021 0.00021 1.45512 A28 1.35859 0.00000 0.00000 0.00011 0.00011 1.35869 A29 2.04112 0.00000 0.00000 0.00020 0.00020 2.04133 A30 0.77650 0.00000 0.00000 0.00005 0.00005 0.77654 A31 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A32 0.70992 0.00000 0.00000 0.00007 0.00007 0.70999 A33 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 A34 1.90644 0.00000 0.00000 -0.00012 -0.00012 1.90632 A35 1.54672 0.00000 0.00000 -0.00014 -0.00014 1.54659 A36 1.64158 0.00000 0.00000 0.00018 0.00018 1.64176 A37 1.21324 0.00000 0.00000 -0.00016 -0.00016 1.21308 A38 1.60473 0.00000 0.00000 -0.00013 -0.00013 1.60460 A39 2.22269 0.00000 0.00000 0.00019 0.00019 2.22288 A40 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A41 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A42 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A43 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A44 1.56713 0.00000 0.00000 0.00001 0.00001 1.56714 A45 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A46 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A47 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A48 1.56713 0.00000 0.00000 0.00000 0.00000 1.56714 A49 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A50 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A51 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A52 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A53 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 A54 2.22269 0.00000 0.00000 0.00019 0.00019 2.22288 A55 1.60473 0.00000 0.00000 -0.00013 -0.00013 1.60460 A56 1.21324 0.00000 0.00000 -0.00016 -0.00016 1.21308 A57 1.64158 0.00000 0.00000 0.00018 0.00018 1.64176 A58 1.54672 0.00000 0.00000 -0.00013 -0.00013 1.54659 A59 1.90644 0.00000 0.00000 -0.00012 -0.00012 1.90632 A60 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A61 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A62 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 D1 -2.69285 0.00000 0.00000 0.00004 0.00004 -2.69281 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 1.43894 0.00000 0.00000 0.00024 0.00024 1.43919 D4 1.80096 0.00000 0.00000 0.00022 0.00022 1.80118 D5 1.75888 0.00000 0.00000 0.00022 0.00022 1.75909 D6 2.24036 0.00000 0.00000 0.00027 0.00027 2.24063 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.69285 0.00000 0.00000 -0.00004 -0.00004 2.69281 D9 -2.15140 0.00000 0.00000 0.00021 0.00021 -2.15119 D10 -1.78938 0.00000 0.00000 0.00018 0.00018 -1.78920 D11 -1.83146 0.00000 0.00000 0.00018 0.00018 -1.83128 D12 -1.34998 0.00000 0.00000 0.00023 0.00023 -1.34975 D13 1.34998 0.00000 0.00000 -0.00023 -0.00023 1.34975 D14 -2.24036 0.00000 0.00000 -0.00027 -0.00027 -2.24063 D15 -0.80142 0.00000 0.00000 -0.00002 -0.00002 -0.80144 D16 -0.43940 0.00000 0.00000 -0.00005 -0.00005 -0.43945 D17 -0.48149 0.00000 0.00000 -0.00005 -0.00005 -0.48154 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.78938 0.00000 0.00000 -0.00018 -0.00018 1.78920 D20 -1.80096 0.00000 0.00000 -0.00022 -0.00022 -1.80118 D21 -0.36202 0.00000 0.00000 0.00003 0.00003 -0.36199 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.04208 0.00000 0.00000 0.00000 0.00000 -0.04208 D24 0.43940 0.00000 0.00000 0.00005 0.00005 0.43945 D25 1.83146 0.00000 0.00000 -0.00018 -0.00018 1.83128 D26 -1.75888 0.00000 0.00000 -0.00022 -0.00022 -1.75909 D27 -0.31993 0.00000 0.00000 0.00003 0.00003 -0.31991 D28 0.04208 0.00000 0.00000 0.00000 0.00000 0.04208 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 0.48149 0.00000 0.00000 0.00005 0.00005 0.48154 D31 2.15140 0.00000 0.00000 -0.00021 -0.00021 2.15119 D32 -1.43894 0.00000 0.00000 -0.00024 -0.00024 -1.43919 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.36202 0.00000 0.00000 -0.00003 -0.00003 0.36199 D35 0.31993 0.00000 0.00000 -0.00003 -0.00003 0.31991 D36 0.80142 0.00000 0.00000 0.00002 0.00002 0.80144 D37 2.14820 0.00000 0.00000 0.00006 0.00006 2.14826 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.04947 0.00000 0.00000 0.00007 0.00007 0.04954 D40 -2.09873 0.00000 0.00000 0.00001 0.00001 -2.09872 D41 -1.95852 0.00000 0.00000 0.00001 0.00001 -1.95851 D42 2.17646 0.00000 0.00000 -0.00004 -0.00004 2.17642 D43 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D44 1.78226 0.00000 0.00000 -0.00001 -0.00001 1.78225 D45 -1.33619 0.00000 0.00000 0.00012 0.00012 -1.33607 D46 2.79880 0.00000 0.00000 0.00007 0.00007 2.79886 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -2.14820 0.00000 0.00000 -0.00006 -0.00006 -2.14826 D49 -2.17646 0.00000 0.00000 0.00004 0.00004 -2.17642 D50 1.95853 0.00000 0.00000 -0.00001 -0.00001 1.95851 D51 2.09873 0.00000 0.00000 -0.00001 -0.00001 2.09872 D52 -0.04947 0.00000 0.00000 -0.00007 -0.00007 -0.04954 D53 -2.79879 0.00000 0.00000 -0.00007 -0.00007 -2.79886 D54 1.33619 0.00000 0.00000 -0.00012 -0.00012 1.33607 D55 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D56 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D57 1.46957 0.00000 0.00000 0.00004 0.00004 1.46961 D58 -1.43228 0.00000 0.00000 0.00009 0.00009 -1.43219 D59 1.96894 0.00000 0.00000 0.00014 0.00014 1.96908 D60 -0.93291 0.00000 0.00000 0.00018 0.00018 -0.93272 D61 -2.80286 0.00000 0.00000 0.00001 0.00001 -2.80285 D62 0.57848 0.00000 0.00000 0.00006 0.00006 0.57854 D63 -0.11433 0.00000 0.00000 0.00009 0.00009 -0.11424 D64 -3.01618 0.00000 0.00000 0.00014 0.00014 -3.01604 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.19783 0.00000 0.00000 0.00011 0.00011 2.19794 D67 -0.70574 0.00000 0.00000 0.00015 0.00015 -0.70559 D68 0.70574 0.00000 0.00000 -0.00015 -0.00015 0.70559 D69 2.90358 0.00000 0.00000 -0.00004 -0.00004 2.90353 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.19784 0.00000 0.00000 -0.00011 -0.00011 -2.19794 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.90358 0.00000 0.00000 0.00005 0.00005 -2.90353 D74 0.93291 0.00000 0.00000 -0.00018 -0.00018 0.93272 D75 1.43228 0.00000 0.00000 -0.00009 -0.00009 1.43219 D76 3.01618 0.00000 0.00000 -0.00014 -0.00014 3.01604 D77 -0.57848 0.00000 0.00000 -0.00006 -0.00006 -0.57854 D78 -1.96893 0.00000 0.00000 -0.00014 -0.00014 -1.96908 D79 -1.46956 0.00000 0.00000 -0.00004 -0.00004 -1.46961 D80 0.11433 0.00000 0.00000 -0.00009 -0.00009 0.11424 D81 2.80286 0.00000 0.00000 -0.00001 -0.00001 2.80285 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.533640D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.386 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0842 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4251 -DE/DX = 0.0 ! ! R5 R(1,8) 2.2725 -DE/DX = 0.0 ! ! R6 R(1,9) 2.7536 -DE/DX = 0.0 ! ! R7 R(1,10) 2.9004 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0863 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0842 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9004 -DE/DX = 0.0 ! ! R11 R(2,14) 2.2725 -DE/DX = 0.0 ! ! R12 R(2,15) 2.7536 -DE/DX = 0.0 ! ! R13 R(2,16) 2.4251 -DE/DX = 0.0 ! ! R14 R(3,8) 2.5399 -DE/DX = 0.0 ! ! R15 R(4,8) 2.5323 -DE/DX = 0.0 ! ! R16 R(5,14) 2.5323 -DE/DX = 0.0 ! ! R17 R(6,14) 2.5399 -DE/DX = 0.0 ! ! R18 R(7,8) 1.084 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R20 R(8,10) 1.383 -DE/DX = 0.0 ! ! R21 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R22 R(10,12) 1.4072 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R24 R(12,14) 1.383 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0873 -DE/DX = 0.0 ! ! R26 R(14,16) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0522 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9852 -DE/DX = 0.0 ! ! A3 A(2,1,7) 98.9089 -DE/DX = 0.0 ! ! A4 A(2,1,8) 109.1164 -DE/DX = 0.0 ! ! A5 A(2,1,9) 131.4999 -DE/DX = 0.0 ! ! A6 A(2,1,10) 90.2098 -DE/DX = 0.0 ! ! A7 A(3,1,4) 115.1638 -DE/DX = 0.0 ! ! A8 A(3,1,7) 116.9477 -DE/DX = 0.0 ! ! A9 A(3,1,9) 77.8412 -DE/DX = 0.0 ! ! A10 A(3,1,10) 83.36 -DE/DX = 0.0 ! ! A11 A(4,1,7) 74.6436 -DE/DX = 0.0 ! ! A12 A(4,1,9) 80.5625 -DE/DX = 0.0 ! ! A13 A(4,1,10) 118.2471 -DE/DX = 0.0 ! ! A14 A(7,1,9) 40.6754 -DE/DX = 0.0 ! ! A15 A(7,1,10) 46.5393 -DE/DX = 0.0 ! ! A16 A(9,1,10) 44.4899 -DE/DX = 0.0 ! ! A17 A(1,2,5) 119.9852 -DE/DX = 0.0 ! ! A18 A(1,2,6) 120.0522 -DE/DX = 0.0 ! ! A19 A(1,2,12) 90.2098 -DE/DX = 0.0 ! ! A20 A(1,2,14) 109.1165 -DE/DX = 0.0 ! ! A21 A(1,2,15) 131.4999 -DE/DX = 0.0 ! ! A22 A(1,2,16) 98.9089 -DE/DX = 0.0 ! ! A23 A(5,2,6) 115.1638 -DE/DX = 0.0 ! ! A24 A(5,2,12) 118.2471 -DE/DX = 0.0 ! ! A25 A(5,2,15) 80.5625 -DE/DX = 0.0 ! ! A26 A(5,2,16) 74.6436 -DE/DX = 0.0 ! ! A27 A(6,2,12) 83.36 -DE/DX = 0.0 ! ! A28 A(6,2,15) 77.8412 -DE/DX = 0.0 ! ! A29 A(6,2,16) 116.9477 -DE/DX = 0.0 ! ! A30 A(12,2,15) 44.4899 -DE/DX = 0.0 ! ! A31 A(12,2,16) 46.5393 -DE/DX = 0.0 ! ! A32 A(15,2,16) 40.6755 -DE/DX = 0.0 ! ! A33 A(3,8,4) 42.3515 -DE/DX = 0.0 ! ! A34 A(3,8,7) 109.231 -DE/DX = 0.0 ! ! A35 A(3,8,9) 88.6206 -DE/DX = 0.0 ! ! A36 A(3,8,10) 94.0558 -DE/DX = 0.0 ! ! A37 A(4,8,7) 69.5134 -DE/DX = 0.0 ! ! A38 A(4,8,9) 91.9442 -DE/DX = 0.0 ! ! A39 A(4,8,10) 127.3507 -DE/DX = 0.0 ! ! A40 A(7,8,9) 114.4864 -DE/DX = 0.0 ! ! A41 A(7,8,10) 120.6613 -DE/DX = 0.0 ! ! A42 A(9,8,10) 120.0232 -DE/DX = 0.0 ! ! A43 A(1,10,11) 121.3466 -DE/DX = 0.0 ! ! A44 A(1,10,12) 89.7902 -DE/DX = 0.0 ! ! A45 A(8,10,11) 118.6679 -DE/DX = 0.0 ! ! A46 A(8,10,12) 122.0341 -DE/DX = 0.0 ! ! A47 A(11,10,12) 117.9096 -DE/DX = 0.0 ! ! A48 A(2,12,10) 89.7902 -DE/DX = 0.0 ! ! A49 A(2,12,13) 121.3466 -DE/DX = 0.0 ! ! A50 A(10,12,13) 117.9096 -DE/DX = 0.0 ! ! A51 A(10,12,14) 122.0341 -DE/DX = 0.0 ! ! A52 A(13,12,14) 118.6679 -DE/DX = 0.0 ! ! A53 A(5,14,6) 42.3516 -DE/DX = 0.0 ! ! A54 A(5,14,12) 127.3507 -DE/DX = 0.0 ! ! A55 A(5,14,15) 91.9442 -DE/DX = 0.0 ! ! A56 A(5,14,16) 69.5134 -DE/DX = 0.0 ! ! A57 A(6,14,12) 94.0558 -DE/DX = 0.0 ! ! A58 A(6,14,15) 88.6206 -DE/DX = 0.0 ! ! A59 A(6,14,16) 109.231 -DE/DX = 0.0 ! ! A60 A(12,14,15) 120.0232 -DE/DX = 0.0 ! ! A61 A(12,14,16) 120.6613 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.4864 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -154.2887 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 82.4453 -DE/DX = 0.0 ! ! D4 D(3,1,2,14) 103.1873 -DE/DX = 0.0 ! ! D5 D(3,1,2,15) 100.7762 -DE/DX = 0.0 ! ! D6 D(3,1,2,16) 128.3633 -DE/DX = 0.0 ! ! D7 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D8 D(4,1,2,6) 154.2887 -DE/DX = 0.0 ! ! D9 D(4,1,2,12) -123.266 -DE/DX = 0.0 ! ! D10 D(4,1,2,14) -102.524 -DE/DX = 0.0 ! ! D11 D(4,1,2,15) -104.9351 -DE/DX = 0.0 ! ! D12 D(4,1,2,16) -77.3479 -DE/DX = 0.0 ! ! D13 D(7,1,2,5) 77.348 -DE/DX = 0.0 ! ! D14 D(7,1,2,6) -128.3634 -DE/DX = 0.0 ! ! D15 D(7,1,2,12) -45.918 -DE/DX = 0.0 ! ! D16 D(7,1,2,14) -25.176 -DE/DX = 0.0 ! ! D17 D(7,1,2,15) -27.5872 -DE/DX = 0.0 ! ! D18 D(7,1,2,16) 0.0 -DE/DX = 0.0 ! ! D19 D(8,1,2,5) 102.524 -DE/DX = 0.0 ! ! D20 D(8,1,2,6) -103.1874 -DE/DX = 0.0 ! ! D21 D(8,1,2,12) -20.742 -DE/DX = 0.0 ! ! D22 D(8,1,2,14) 0.0 -DE/DX = 0.0 ! ! D23 D(8,1,2,15) -2.4112 -DE/DX = 0.0 ! ! D24 D(8,1,2,16) 25.176 -DE/DX = 0.0 ! ! D25 D(9,1,2,5) 104.9351 -DE/DX = 0.0 ! ! D26 D(9,1,2,6) -100.7762 -DE/DX = 0.0 ! ! D27 D(9,1,2,12) -18.3309 -DE/DX = 0.0 ! ! D28 D(9,1,2,14) 2.4111 -DE/DX = 0.0 ! ! D29 D(9,1,2,15) 0.0 -DE/DX = 0.0 ! ! D30 D(9,1,2,16) 27.5871 -DE/DX = 0.0 ! ! D31 D(10,1,2,5) 123.266 -DE/DX = 0.0 ! ! D32 D(10,1,2,6) -82.4454 -DE/DX = 0.0 ! ! D33 D(10,1,2,12) 0.0 -DE/DX = 0.0 ! ! D34 D(10,1,2,14) 20.742 -DE/DX = 0.0 ! ! D35 D(10,1,2,15) 18.3308 -DE/DX = 0.0 ! ! D36 D(10,1,2,16) 45.918 -DE/DX = 0.0 ! ! D37 D(2,1,10,11) 123.0828 -DE/DX = 0.0 ! ! D38 D(2,1,10,12) 0.0 -DE/DX = 0.0 ! ! D39 D(3,1,10,11) 2.8345 -DE/DX = 0.0 ! ! D40 D(3,1,10,12) -120.2482 -DE/DX = 0.0 ! ! D41 D(4,1,10,11) -112.2152 -DE/DX = 0.0 ! ! D42 D(4,1,10,12) 124.7021 -DE/DX = 0.0 ! ! D43 D(7,1,10,11) -134.8015 -DE/DX = 0.0 ! ! D44 D(7,1,10,12) 102.1158 -DE/DX = 0.0 ! ! D45 D(9,1,10,11) -76.5581 -DE/DX = 0.0 ! ! D46 D(9,1,10,12) 160.3591 -DE/DX = 0.0 ! ! D47 D(1,2,12,10) 0.0 -DE/DX = 0.0 ! ! D48 D(1,2,12,13) -123.0827 -DE/DX = 0.0 ! ! D49 D(5,2,12,10) -124.702 -DE/DX = 0.0 ! ! D50 D(5,2,12,13) 112.2152 -DE/DX = 0.0 ! ! D51 D(6,2,12,10) 120.2482 -DE/DX = 0.0 ! ! D52 D(6,2,12,13) -2.8345 -DE/DX = 0.0 ! ! D53 D(15,2,12,10) -160.3591 -DE/DX = 0.0 ! ! D54 D(15,2,12,13) 76.5581 -DE/DX = 0.0 ! ! D55 D(16,2,12,10) -102.1158 -DE/DX = 0.0 ! ! D56 D(16,2,12,13) 134.8015 -DE/DX = 0.0 ! ! D57 D(3,8,10,11) 84.1999 -DE/DX = 0.0 ! ! D58 D(3,8,10,12) -82.0633 -DE/DX = 0.0 ! ! D59 D(4,8,10,11) 112.8117 -DE/DX = 0.0 ! ! D60 D(4,8,10,12) -53.4515 -DE/DX = 0.0 ! ! D61 D(7,8,10,11) -160.5921 -DE/DX = 0.0 ! ! D62 D(7,8,10,12) 33.1447 -DE/DX = 0.0 ! ! D63 D(9,8,10,11) -6.5509 -DE/DX = 0.0 ! ! D64 D(9,8,10,12) -172.8141 -DE/DX = 0.0 ! ! D65 D(1,10,12,2) 0.0 -DE/DX = 0.0 ! ! D66 D(1,10,12,13) 125.9266 -DE/DX = 0.0 ! ! D67 D(1,10,12,14) -40.436 -DE/DX = 0.0 ! ! D68 D(8,10,12,2) 40.436 -DE/DX = 0.0 ! ! D69 D(8,10,12,13) 166.3626 -DE/DX = 0.0 ! ! D70 D(8,10,12,14) 0.0 -DE/DX = 0.0 ! ! D71 D(11,10,12,2) -125.9267 -DE/DX = 0.0 ! ! D72 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D73 D(11,10,12,14) -166.3627 -DE/DX = 0.0 ! ! D74 D(10,12,14,5) 53.4516 -DE/DX = 0.0 ! ! D75 D(10,12,14,6) 82.0634 -DE/DX = 0.0 ! ! D76 D(10,12,14,15) 172.8141 -DE/DX = 0.0 ! ! D77 D(10,12,14,16) -33.1447 -DE/DX = 0.0 ! ! D78 D(13,12,14,5) -112.8117 -DE/DX = 0.0 ! ! D79 D(13,12,14,6) -84.1998 -DE/DX = 0.0 ! ! D80 D(13,12,14,15) 6.5509 -DE/DX = 0.0 ! ! 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