Entering Gaussian System, Link 0=g03 Initial command: /usr/local/gaussian03/g03/l1.exe /scratch/Gau-15349.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/gaussian03/g03/l1.exe PID= 15350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 18-Aug-2004 ********************************************* %chk=Houk6mTS.chk %mem=256MB ---------------------------------------------- # b3lyp/6-31+g(d,p) guess=read opt=(ts,readfc) ---------------------------------------------- 1/5=1,10=3,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ---------- Houk 6m TS ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 2 B3 1 A2 3 D1 0 C 3 B4 1 A3 2 D2 0 C 5 B5 3 A4 1 D3 0 C 3 B6 1 A5 2 D4 0 C 7 B7 3 A6 1 D5 0 C 5 B8 3 A7 1 D6 0 C 4 B9 2 A8 1 D7 0 C 10 B10 4 A9 2 D8 0 C 6 B11 4 A10 2 D9 0 F 1 B12 3 A11 5 D10 0 F 2 B13 1 A12 3 D11 0 F 2 B14 1 A13 3 D12 0 F 1 B15 3 A14 5 D13 0 H 8 B16 7 A15 3 D14 0 H 7 B17 3 A16 1 D15 0 H 7 B18 3 A17 1 D16 0 H 5 B19 3 A18 1 D17 0 H 9 B20 5 A19 3 D18 0 H 9 B21 5 A20 3 D19 0 H 8 B22 7 A21 3 D20 0 H 11 B23 10 A22 4 D21 0 H 11 B24 10 A23 4 D22 0 H 10 B25 4 A24 2 D23 0 H 10 B26 4 A25 2 D24 0 H 12 B27 6 A26 4 D25 0 H 12 B28 6 A27 4 D26 0 H 6 B29 4 A28 2 D27 0 Variables: B1 2.416 B2 1.36893 B3 1.37022 B4 1.40872 B5 2.271 B6 1.51563 B7 1.54798 B8 1.51957 B9 1.52087 B10 1.54681 B11 1.51616 B12 1.33577 B13 1.33824 B14 1.3383 B15 1.33822 B16 1.09516 B17 1.09784 B18 1.09527 B19 1.08525 B20 1.09694 B21 1.09758 B22 1.0947 B23 1.09608 B24 1.09436 B25 1.10009 B26 1.09469 B27 1.10144 B28 1.09596 B29 1.08554 A1 100.74687 A2 101.44957 A3 124.56679 A4 103.31027 A5 123.36736 A6 102.57014 A7 109.18766 A8 123.75927 A9 103.68075 A10 108.1447 A11 121.98681 A12 89.91756 A13 102.93945 A14 121.79096 A15 109.40442 A16 111.20383 A17 112.35317 A18 120.81495 A19 112.65677 A20 110.56965 A21 112.09313 A22 109.77341 A23 112.72141 A24 108.68893 A25 114.07757 A26 109.48511 A27 114.14395 A28 120.72074 D1 0.42335 D2 -65.52165 D3 66.6599 D4 98.72767 D5 166.71159 D6 -175.65311 D7 -104.31564 D8 163.03044 D9 177.64167 D10 33.22919 D11 123.11164 D12 -126.21145 D13 -176.52781 D14 -93.35758 D15 -74.27001 D16 45.15402 D17 -30.21462 D18 -123.28211 D19 118.85237 D20 148.11257 D21 -94.7529 D22 145.74974 D23 -79.3142 D24 39.06153 D25 -90.76598 D26 150.37801 D27 33.35943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No redundant coordinates on chk file, so ReadFC converted to ReadCartesianFC. Cartesian force constants read from checkpoint file: Houk6mTS.chk ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.416 D2E/DX2 = 0.0388 ! ! R2 R(1,3) 1.3689 D2E/DX2 = 0.5013 ! ! R3 R(1,13) 1.3358 D2E/DX2 = 0.4093 ! ! R4 R(1,16) 1.3382 D2E/DX2 = 0.4053 ! ! R5 R(2,4) 1.3702 D2E/DX2 = 0.496 ! ! R6 R(2,14) 1.3382 D2E/DX2 = 0.4035 ! ! R7 R(2,15) 1.3383 D2E/DX2 = 0.4057 ! ! R8 R(3,5) 1.4087 D2E/DX2 = 0.3551 ! ! R9 R(3,7) 1.5156 D2E/DX2 = 0.2418 ! ! R10 R(4,6) 1.4105 D2E/DX2 = 0.3493 ! ! R11 R(4,10) 1.5209 D2E/DX2 = 0.2388 ! ! R12 R(5,6) 2.271 D2E/DX2 = 0.0662 ! ! R13 R(5,9) 1.5196 D2E/DX2 = 0.2427 ! ! R14 R(5,20) 1.0852 D2E/DX2 = 0.3577 ! ! R15 R(5,30) 2.5128 D2E/DX2 = 0.0408 ! ! R16 R(6,12) 1.5162 D2E/DX2 = 0.2385 ! ! R17 R(6,20) 2.4994 D2E/DX2 = 0.039 ! ! R18 R(6,30) 1.0855 D2E/DX2 = 0.3568 ! ! R19 R(7,8) 1.548 D2E/DX2 = 0.2281 ! ! R20 R(7,18) 1.0978 D2E/DX2 = 0.3295 ! ! R21 R(7,19) 1.0953 D2E/DX2 = 0.3359 ! ! R22 R(8,9) 1.5646 D2E/DX2 = 0.2125 ! ! R23 R(8,17) 1.0952 D2E/DX2 = 0.3343 ! ! R24 R(8,23) 1.0947 D2E/DX2 = 0.3365 ! ! R25 R(9,21) 1.0969 D2E/DX2 = 0.3307 ! ! R26 R(9,22) 1.0976 D2E/DX2 = 0.3286 ! ! R27 R(10,11) 1.5468 D2E/DX2 = 0.2262 ! ! R28 R(10,26) 1.1001 D2E/DX2 = 0.3231 ! ! R29 R(10,27) 1.0947 D2E/DX2 = 0.3367 ! ! R30 R(11,12) 1.5444 D2E/DX2 = 0.2231 ! ! R31 R(11,24) 1.0961 D2E/DX2 = 0.3337 ! ! R32 R(11,25) 1.0944 D2E/DX2 = 0.3379 ! ! R33 R(12,28) 1.1014 D2E/DX2 = 0.32 ! ! R34 R(12,29) 1.096 D2E/DX2 = 0.3333 ! ! R35 R(13,14) 2.4515 D2E/DX2 = 0.0365 ! ! A1 A(3,1,13) 121.9868 D2E/DX2 = 0.1568 ! ! A2 A(3,1,16) 121.791 D2E/DX2 = 0.1606 ! ! A3 A(13,1,16) 110.2912 D2E/DX2 = 0.1653 ! ! A4 A(4,2,14) 121.9788 D2E/DX2 = 0.1574 ! ! A5 A(4,2,15) 121.7044 D2E/DX2 = 0.1602 ! ! A6 A(14,2,15) 110.1484 D2E/DX2 = 0.1651 ! ! A7 A(1,3,5) 124.5668 D2E/DX2 = 0.1004 ! ! A8 A(1,3,7) 123.3674 D2E/DX2 = 0.1042 ! ! A9 A(5,3,7) 110.4781 D2E/DX2 = 0.0749 ! ! A10 A(2,4,6) 124.3954 D2E/DX2 = 0.1037 ! ! A11 A(2,4,10) 123.7593 D2E/DX2 = 0.1053 ! ! A12 A(6,4,10) 110.9098 D2E/DX2 = 0.0772 ! ! A13 A(3,5,9) 109.1877 D2E/DX2 = 0.0798 ! ! A14 A(3,5,20) 120.815 D2E/DX2 = 0.0526 ! ! A15 A(9,5,20) 119.9739 D2E/DX2 = 0.0559 ! ! A16 A(4,6,12) 108.1447 D2E/DX2 = 0.078 ! ! A17 A(4,6,30) 120.7207 D2E/DX2 = 0.0508 ! ! A18 A(12,6,30) 120.2762 D2E/DX2 = 0.0544 ! ! A19 A(3,7,8) 102.5701 D2E/DX2 = 0.0711 ! ! A20 A(3,7,18) 111.2038 D2E/DX2 = 0.028 ! ! A21 A(3,7,19) 112.3532 D2E/DX2 = 0.0335 ! ! A22 A(8,7,18) 111.2657 D2E/DX2 = 0.0355 ! ! A23 A(8,7,19) 112.9332 D2E/DX2 = 0.0394 ! ! A24 A(18,7,19) 106.621 D2E/DX2 = 0.0203 ! ! A25 A(7,8,9) 105.6788 D2E/DX2 = 0.0756 ! ! A26 A(7,8,17) 109.4044 D2E/DX2 = 0.0301 ! ! A27 A(7,8,23) 112.0931 D2E/DX2 = 0.0341 ! ! A28 A(9,8,17) 109.6948 D2E/DX2 = 0.0291 ! ! A29 A(9,8,23) 112.9494 D2E/DX2 = 0.0338 ! ! A30 A(17,8,23) 107.0048 D2E/DX2 = 0.0167 ! ! A31 A(5,9,8) 104.8388 D2E/DX2 = 0.075 ! ! A32 A(5,9,21) 112.6568 D2E/DX2 = 0.0323 ! ! A33 A(5,9,22) 110.5696 D2E/DX2 = 0.0317 ! ! A34 A(8,9,21) 111.7311 D2E/DX2 = 0.037 ! ! A35 A(8,9,22) 111.611 D2E/DX2 = 0.0375 ! ! A36 A(21,9,22) 105.5743 D2E/DX2 = 0.0201 ! ! A37 A(4,10,11) 103.6808 D2E/DX2 = 0.0731 ! ! A38 A(4,10,26) 108.6889 D2E/DX2 = 0.0291 ! ! A39 A(4,10,27) 114.0776 D2E/DX2 = 0.0338 ! ! A40 A(11,10,26) 110.5741 D2E/DX2 = 0.0355 ! ! A41 A(11,10,27) 113.526 D2E/DX2 = 0.0388 ! ! A42 A(26,10,27) 106.2779 D2E/DX2 = 0.0201 ! ! A43 A(10,11,12) 104.6986 D2E/DX2 = 0.0756 ! ! A44 A(10,11,24) 109.7734 D2E/DX2 = 0.0297 ! ! A45 A(10,11,25) 112.7214 D2E/DX2 = 0.0345 ! ! A46 A(12,11,24) 109.3728 D2E/DX2 = 0.0287 ! ! A47 A(12,11,25) 112.9859 D2E/DX2 = 0.0343 ! ! A48 A(24,11,25) 107.2609 D2E/DX2 = 0.017 ! ! A49 A(6,12,11) 103.4248 D2E/DX2 = 0.0727 ! ! A50 A(6,12,28) 109.4851 D2E/DX2 = 0.0281 ! ! A51 A(6,12,29) 114.1439 D2E/DX2 = 0.0356 ! ! A52 A(11,12,28) 110.4403 D2E/DX2 = 0.0343 ! ! A53 A(11,12,29) 113.1919 D2E/DX2 = 0.0401 ! ! A54 A(28,12,29) 106.1846 D2E/DX2 = 0.02 ! ! D1 D(13,1,3,5) 33.2292 D2E/DX2 = 0.0374 ! ! D2 D(13,1,3,7) -162.5215 D2E/DX2 = 0.0441 ! ! D3 D(16,1,3,5) -176.5278 D2E/DX2 = 0.0328 ! ! D4 D(16,1,3,7) -12.2785 D2E/DX2 = 0.0276 ! ! D5 D(14,2,4,6) -33.5662 D2E/DX2 = 0.0364 ! ! D6 D(14,2,4,10) 158.5196 D2E/DX2 = 0.0432 ! ! D7 D(15,2,4,6) 176.7806 D2E/DX2 = 0.0323 ! ! D8 D(15,2,4,10) 8.8663 D2E/DX2 = 0.0275 ! ! D9 D(1,3,5,9) -175.6531 D2E/DX2 = 0.0171 ! ! D10 D(1,3,5,20) -30.2146 D2E/DX2 = 0.0169 ! ! D11 D(7,3,5,9) 18.3514 D2E/DX2 = 0.0123 ! ! D12 D(7,3,5,20) 163.7899 D2E/DX2 = 0.0162 ! ! D13 D(1,3,7,8) 166.7116 D2E/DX2 = 0.0158 ! ! D14 D(1,3,7,18) -74.27 D2E/DX2 = 0.0168 ! ! D15 D(1,3,7,19) 45.154 D2E/DX2 = 0.0168 ! ! D16 D(5,3,7,8) -27.0929 D2E/DX2 = 0.0124 ! ! D17 D(5,3,7,18) 91.9255 D2E/DX2 = 0.0191 ! ! D18 D(5,3,7,19) -148.6505 D2E/DX2 = 0.0179 ! ! D19 D(2,4,6,12) 177.6417 D2E/DX2 = 0.0163 ! ! D20 D(2,4,6,30) 33.3594 D2E/DX2 = 0.0162 ! ! D21 D(10,4,6,12) -13.0977 D2E/DX2 = 0.0117 ! ! D22 D(10,4,6,30) -157.3799 D2E/DX2 = 0.0161 ! ! D23 D(2,4,10,11) 163.0304 D2E/DX2 = 0.0145 ! ! D24 D(2,4,10,26) -79.3142 D2E/DX2 = 0.0175 ! ! D25 D(2,4,10,27) 39.0615 D2E/DX2 = 0.0154 ! ! D26 D(6,4,10,11) -6.3115 D2E/DX2 = 0.01 ! ! D27 D(6,4,10,26) 111.3439 D2E/DX2 = 0.0176 ! ! D28 D(6,4,10,27) -130.2804 D2E/DX2 = 0.0171 ! ! D29 D(3,5,9,8) -1.5704 D2E/DX2 = 0.0098 ! ! D30 D(3,5,9,21) -123.2821 D2E/DX2 = 0.0195 ! ! D31 D(3,5,9,22) 118.8524 D2E/DX2 = 0.0204 ! ! D32 D(20,5,9,8) -147.3466 D2E/DX2 = 0.0134 ! ! D33 D(20,5,9,21) 90.9417 D2E/DX2 = 0.0174 ! ! D34 D(20,5,9,22) -26.9238 D2E/DX2 = 0.0173 ! ! D35 D(4,6,12,11) 26.9643 D2E/DX2 = 0.0132 ! ! D36 D(4,6,12,28) -90.766 D2E/DX2 = 0.0209 ! ! D37 D(4,6,12,29) 150.378 D2E/DX2 = 0.0205 ! ! D38 D(30,6,12,11) 171.4341 D2E/DX2 = 0.0151 ! ! D39 D(30,6,12,28) 53.7039 D2E/DX2 = 0.0181 ! ! D40 D(30,6,12,29) -65.1521 D2E/DX2 = 0.0165 ! ! D41 D(3,7,8,9) 24.6758 D2E/DX2 = 0.0096 ! ! D42 D(3,7,8,17) -93.3576 D2E/DX2 = 0.0168 ! ! D43 D(3,7,8,23) 148.1126 D2E/DX2 = 0.0157 ! ! D44 D(18,7,8,9) -94.2992 D2E/DX2 = 0.0157 ! ! D45 D(18,7,8,17) 147.6674 D2E/DX2 = 0.0168 ! ! D46 D(18,7,8,23) 29.1376 D2E/DX2 = 0.0153 ! ! D47 D(19,7,8,9) 145.8363 D2E/DX2 = 0.0152 ! ! D48 D(19,7,8,17) 27.803 D2E/DX2 = 0.0155 ! ! D49 D(19,7,8,23) -90.7269 D2E/DX2 = 0.015 ! ! D50 D(7,8,9,5) -14.9523 D2E/DX2 = 0.0086 ! ! D51 D(7,8,9,21) 107.3634 D2E/DX2 = 0.0158 ! ! D52 D(7,8,9,22) -134.6816 D2E/DX2 = 0.0148 ! ! D53 D(17,8,9,5) 102.8865 D2E/DX2 = 0.0162 ! ! D54 D(17,8,9,21) -134.7977 D2E/DX2 = 0.0168 ! ! D55 D(17,8,9,22) -16.8427 D2E/DX2 = 0.0157 ! ! D56 D(23,8,9,5) -137.8458 D2E/DX2 = 0.0151 ! ! D57 D(23,8,9,21) -15.5301 D2E/DX2 = 0.0149 ! ! D58 D(23,8,9,22) 102.4249 D2E/DX2 = 0.0154 ! ! D59 D(4,10,11,12) 22.552 D2E/DX2 = 0.01 ! ! D60 D(4,10,11,24) -94.7529 D2E/DX2 = 0.0171 ! ! D61 D(4,10,11,25) 145.7497 D2E/DX2 = 0.0158 ! ! D62 D(26,10,11,12) -93.7832 D2E/DX2 = 0.0161 ! ! D63 D(26,10,11,24) 148.9118 D2E/DX2 = 0.017 ! ! D64 D(26,10,11,25) 29.4145 D2E/DX2 = 0.015 ! ! D65 D(27,10,11,12) 146.8796 D2E/DX2 = 0.0151 ! ! D66 D(27,10,11,24) 29.5747 D2E/DX2 = 0.0157 ! ! D67 D(27,10,11,25) -89.9227 D2E/DX2 = 0.0148 ! ! D68 D(10,11,12,6) -30.0893 D2E/DX2 = 0.0124 ! ! D69 D(10,11,12,28) 86.9715 D2E/DX2 = 0.0161 ! ! D70 D(10,11,12,29) -154.1281 D2E/DX2 = 0.0161 ! ! D71 D(24,11,12,6) 87.49 D2E/DX2 = 0.0178 ! ! D72 D(24,11,12,28) -155.4493 D2E/DX2 = 0.0168 ! ! D73 D(24,11,12,29) -36.5488 D2E/DX2 = 0.0156 ! ! D74 D(25,11,12,6) -153.116 D2E/DX2 = 0.0162 ! ! D75 D(25,11,12,28) -36.0553 D2E/DX2 = 0.0152 ! ! D76 D(25,11,12,29) 82.8452 D2E/DX2 = 0.0148 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 175 maximum allowed number of steps= 180. 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 2.416001 3 6 0 1.344923 0.000000 -0.255266 4 6 0 1.342920 0.009923 2.687997 5 6 0 2.219796 1.055768 0.067925 6 6 0 2.218890 1.058953 2.338922 7 6 0 2.128091 -1.251137 -0.599409 8 6 0 3.467546 -0.677171 -1.121569 9 6 0 3.606502 0.736195 -0.465015 10 6 0 2.118225 -1.209539 3.162188 11 6 0 3.594665 -0.827774 2.903328 12 6 0 3.599160 0.716092 2.864314 13 9 0 -0.727321 1.119773 -0.037398 14 9 0 -0.731040 1.120916 2.414075 15 9 0 -0.770544 -1.052374 2.715673 16 9 0 -0.768667 -1.061858 -0.269127 17 1 0 3.419603 -0.575003 -2.210894 18 1 0 2.282856 -1.879255 0.287587 19 1 0 1.613709 -1.874362 -1.338749 20 1 0 1.869159 2.082655 0.085770 21 1 0 4.373264 0.746042 0.319368 22 1 0 3.922507 1.491969 -1.195521 23 1 0 4.312688 -1.336300 -0.898724 24 1 0 3.913034 -1.217013 1.929408 25 1 0 4.275504 -1.238243 3.655393 26 1 0 1.937153 -1.345684 4.238694 27 1 0 1.817772 -2.145142 2.679766 28 1 0 3.718127 1.126185 3.879619 29 1 0 4.420986 1.130404 2.269276 30 1 0 1.875952 2.088876 2.332612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.416001 0.000000 3 C 1.368934 2.990733 0.000000 4 C 3.004807 1.370225 2.943280 0.000000 5 C 2.459015 3.399353 1.408723 2.954232 0.000000 6 C 3.393437 2.459837 2.935134 1.410547 2.271000 7 C 2.540355 3.897025 1.515629 3.607465 2.403239 8 C 3.706798 4.999683 2.390516 4.415759 2.444352 9 C 3.710132 4.674301 2.387617 3.948767 1.519574 10 C 3.993657 2.550816 3.706747 1.520869 3.836196 11 C 4.694266 3.720794 3.965256 2.412148 3.671172 12 C 4.655215 3.696988 3.914862 2.370734 3.136529 13 F 1.335772 2.793216 2.365492 3.597978 2.949692 14 F 2.760187 1.338236 3.562507 2.368681 3.770424 15 F 3.012658 1.338295 3.795942 2.365581 4.516300 16 F 1.338216 2.988026 2.365376 3.788417 3.678159 17 H 4.112465 5.782082 2.908506 5.352933 3.048273 18 H 2.970815 3.643237 2.169333 3.196004 2.943907 19 H 2.812391 4.496158 2.181609 4.454048 3.306318 20 H 2.799744 3.641590 2.174530 3.368194 1.085247 21 H 4.447923 4.906922 3.171377 3.916026 2.190110 22 H 4.363634 5.536706 3.123137 4.892080 2.164669 23 H 4.603551 5.601105 3.317735 4.847309 3.322137 24 H 4.529412 4.126709 3.584566 2.947256 3.390827 25 H 5.759781 4.620528 5.041310 3.330739 4.728462 26 H 4.850769 2.980879 4.728348 2.143699 4.821014 27 H 3.884209 2.824093 3.666010 2.206775 4.150802 28 H 5.490374 4.151498 4.898740 2.882292 4.096214 29 H 5.096327 4.565573 4.136821 3.302317 3.113962 30 H 3.650161 2.808834 3.367863 2.175424 2.512837 6 7 8 9 10 6 C 0.000000 7 C 3.738790 0.000000 8 C 4.067957 1.547975 0.000000 9 C 3.145107 2.480575 1.564602 0.000000 10 C 2.415359 3.761840 4.522683 4.376922 0.000000 11 C 2.402301 3.820895 4.029719 3.713740 1.546812 12 C 1.516157 4.246341 4.224425 3.329397 2.447438 13 F 3.785599 3.753724 4.690559 4.371728 4.874442 14 F 2.951538 4.783550 5.775987 5.220291 3.756196 15 F 3.679180 4.408102 5.729451 5.698622 2.927297 16 F 4.497251 2.921664 4.338219 4.734287 4.486634 17 H 4.981200 2.173028 1.095156 2.191408 5.564731 18 H 3.584011 1.097837 2.198685 3.026388 2.956172 19 H 4.742979 1.095273 2.217463 3.398477 4.577659 20 H 2.499394 3.413311 3.410154 2.265983 4.512751 21 H 2.969485 3.142241 2.218595 1.096940 4.122029 22 H 3.947417 3.331653 2.217573 1.097585 5.435366 23 H 4.539117 2.206651 1.094704 2.232048 4.617655 24 H 2.866679 3.095497 3.130232 3.105196 2.177416 25 H 3.352591 4.766014 4.877189 4.617763 2.213126 26 H 3.077465 4.842792 5.614396 5.407941 1.100086 27 H 3.247044 3.412994 4.396230 4.625073 1.094694 28 H 2.150808 5.314279 5.322290 4.363530 2.920616 29 H 2.204355 4.377038 3.959067 2.880127 3.402254 30 H 1.085536 4.451517 4.702718 3.556861 3.409756 11 12 13 14 15 11 C 0.000000 12 C 1.544365 0.000000 13 F 5.578563 5.225067 0.000000 14 F 4.769537 4.372325 2.451477 0.000000 15 F 4.375010 4.716342 3.507063 2.194473 0.000000 16 F 5.399808 5.661932 2.194293 3.459117 2.984816 17 H 5.123456 5.239933 4.979290 6.441609 6.485082 18 H 3.109430 3.886901 4.261567 4.754635 3.987805 19 H 4.797369 5.321485 4.017310 5.343522 4.774795 20 H 4.403021 3.546928 2.772007 3.620357 4.869582 21 H 3.124093 2.660241 5.126688 5.530123 5.952759 22 H 4.721149 4.145937 4.806316 5.901048 6.617843 23 H 3.902532 4.345329 5.672377 6.515500 6.243695 24 H 1.096078 2.170130 5.555339 5.221900 4.751971 25 H 1.094363 2.214199 6.650204 5.672036 5.136169 26 H 2.190612 2.983641 5.609177 4.066031 3.120457 27 H 2.223237 3.375509 4.951783 4.151406 2.809771 28 H 2.187771 1.101442 5.924953 4.684329 5.123384 29 H 2.217947 1.095957 5.641447 5.154070 5.649405 30 H 3.433153 2.266426 3.651457 2.782084 4.125303 16 17 18 19 20 16 F 0.000000 17 H 4.642101 0.000000 18 H 3.207782 3.039026 0.000000 19 H 2.734954 2.389608 1.758622 0.000000 20 H 4.119714 3.839491 3.988559 4.213371 0.000000 21 H 5.482179 3.009461 3.356039 4.151026 2.848095 22 H 5.421011 2.357174 4.031528 4.084513 2.491355 23 H 5.127561 1.760388 2.412955 2.787045 4.316169 24 H 5.174549 4.218738 2.406578 4.049673 4.297003 25 H 6.393484 5.965382 3.965307 5.694845 5.437009 26 H 5.265214 6.662492 4.001932 5.611773 5.385621 27 H 4.069293 5.380498 2.451432 4.032794 4.960415 28 H 6.490836 6.330680 4.898506 6.376772 4.327448 29 H 6.179159 4.897255 4.190076 5.470583 3.490888 30 H 4.867256 5.488402 4.482607 5.408782 2.246860 21 22 23 24 25 21 H 0.000000 22 H 1.747707 0.000000 23 H 2.413206 2.870442 0.000000 24 H 2.580237 4.135681 2.858720 0.000000 25 H 3.882783 5.577637 4.555324 1.763763 0.000000 26 H 5.066663 6.443959 5.660064 3.041951 2.412399 27 H 4.523379 5.716321 4.436713 2.411345 2.795489 28 H 3.639931 5.092407 5.408317 3.054814 2.439563 29 H 1.988003 3.519095 4.016539 2.425674 2.748268 30 H 3.477488 4.122185 5.301985 3.903996 4.310142 26 27 28 29 30 26 H 0.000000 27 H 1.756030 0.000000 28 H 3.067726 3.968951 0.000000 29 H 4.022319 4.204096 1.757052 0.000000 30 H 3.928499 4.248624 2.591064 2.720272 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.230156 -1.351258 0.012108 2 6 0 1.551275 1.043299 0.018203 3 6 0 -0.136648 -1.425561 0.029590 4 6 0 0.256665 1.491270 0.046910 5 6 0 -0.946978 -0.993527 1.097865 6 6 0 -0.644193 1.257180 1.106767 7 6 0 -0.974834 -1.657222 -1.211743 8 6 0 -2.364218 -1.999241 -0.621096 9 6 0 -2.396259 -1.336116 0.795667 10 6 0 -0.464549 2.069499 -1.160792 11 6 0 -1.957197 2.007469 -0.759817 12 6 0 -1.946732 1.962773 0.783866 13 9 0 1.960573 -1.489768 1.121879 14 9 0 2.290108 0.939448 1.129156 15 9 0 2.341042 1.242447 -1.043701 16 9 0 1.942339 -1.715571 -1.060689 17 1 0 -2.460161 -3.085706 -0.522331 18 1 0 -1.018500 -0.754840 -1.835478 19 1 0 -0.571445 -2.455671 -1.843707 20 1 0 -0.583738 -1.026835 2.119975 21 1 0 -3.051770 -0.456859 0.817825 22 1 0 -2.796685 -2.021395 1.553786 23 1 0 -3.180754 -1.663252 -1.268210 24 1 0 -2.407230 1.086165 -1.147186 25 1 0 -2.537323 2.845083 -1.159175 26 1 0 -0.143789 3.112976 -1.296649 27 1 0 -0.243092 1.555453 -2.101573 28 1 0 -1.924345 2.983114 1.198085 29 1 0 -2.834889 1.480434 1.207714 30 1 0 -0.291753 1.200940 2.131955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6477174 0.5485952 0.3958455 Standard basis: 6-31+G(d,p) (6D, 7F) There are 374 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 374 basis functions, 610 primitive gaussians, 374 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1244.7185481617 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 374 RedAO= T NBF= 374 NBsUse= 374 1.00D-06 NBFU= 374 Initial guess read from the checkpoint file: Houk6mTS.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -865.011301009 A.U. after 2 cycles Convg = 0.5104D-08 -V/T = 2.0087 S**2 = 0.0000 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.74326 -24.74268 -24.74151 -24.73994 -10.35535 Alpha occ. eigenvalues -- -10.35419 -10.21539 -10.21468 -10.20770 -10.20716 Alpha occ. eigenvalues -- -10.20526 -10.20339 -10.20234 -10.20165 -10.19992 Alpha occ. eigenvalues -- -10.19965 -1.28489 -1.27750 -1.22765 -1.22173 Alpha occ. eigenvalues -- -0.87245 -0.85694 -0.77469 -0.75985 -0.73428 Alpha occ. eigenvalues -- -0.71711 -0.67607 -0.66249 -0.60099 -0.59595 Alpha occ. eigenvalues -- -0.59479 -0.58231 -0.56523 -0.55852 -0.54662 Alpha occ. eigenvalues -- -0.53689 -0.51203 -0.49541 -0.48992 -0.46780 Alpha occ. eigenvalues -- -0.45987 -0.45786 -0.45148 -0.43084 -0.42977 Alpha occ. eigenvalues -- -0.42818 -0.41925 -0.40154 -0.40066 -0.38780 Alpha occ. eigenvalues -- -0.38770 -0.37685 -0.36886 -0.36726 -0.35979 Alpha occ. eigenvalues -- -0.35761 -0.35302 -0.34947 -0.30973 -0.23454 Alpha occ. eigenvalues -- -0.21943 Alpha virt. eigenvalues -- -0.03797 -0.03067 -0.00561 0.00748 0.00994 Alpha virt. eigenvalues -- 0.01414 0.02900 0.03233 0.03512 0.03608 Alpha virt. eigenvalues -- 0.04401 0.05964 0.06294 0.06854 0.07027 Alpha virt. eigenvalues -- 0.07467 0.08140 0.08387 0.08932 0.09686 Alpha virt. eigenvalues -- 0.10107 0.10533 0.10935 0.11289 0.11492 Alpha virt. eigenvalues -- 0.11813 0.12110 0.12380 0.13347 0.13762 Alpha virt. eigenvalues -- 0.14236 0.14696 0.14916 0.15572 0.15830 Alpha virt. eigenvalues -- 0.16667 0.17032 0.17360 0.17657 0.18033 Alpha virt. eigenvalues -- 0.18572 0.19080 0.19280 0.19494 0.19672 Alpha virt. eigenvalues -- 0.20421 0.20636 0.20777 0.21314 0.22171 Alpha virt. eigenvalues -- 0.22283 0.22641 0.22846 0.23666 0.24058 Alpha virt. eigenvalues -- 0.24737 0.25191 0.25820 0.26359 0.26899 Alpha virt. eigenvalues -- 0.27481 0.28026 0.28884 0.29832 0.30349 Alpha virt. eigenvalues -- 0.30535 0.31656 0.32628 0.33784 0.33998 Alpha virt. eigenvalues -- 0.34226 0.35114 0.35980 0.36688 0.37343 Alpha virt. eigenvalues -- 0.37729 0.38460 0.38569 0.38838 0.40221 Alpha virt. eigenvalues -- 0.40651 0.40978 0.41769 0.42531 0.43305 Alpha virt. eigenvalues -- 0.43881 0.45051 0.45453 0.46672 0.47274 Alpha virt. eigenvalues -- 0.48660 0.49419 0.49482 0.50744 0.51088 Alpha virt. eigenvalues -- 0.53855 0.57193 0.59775 0.64035 0.64470 Alpha virt. eigenvalues -- 0.66837 0.67265 0.68839 0.71507 0.71648 Alpha virt. eigenvalues -- 0.72518 0.72743 0.73962 0.74581 0.75525 Alpha virt. eigenvalues -- 0.76136 0.76912 0.78013 0.78183 0.79049 Alpha virt. eigenvalues -- 0.79349 0.81217 0.82702 0.83321 0.84782 Alpha virt. eigenvalues -- 0.86267 0.88556 0.89247 0.90542 0.91741 Alpha virt. eigenvalues -- 0.93262 0.93390 0.95852 0.95977 0.97326 Alpha virt. eigenvalues -- 0.97669 0.98539 0.99728 1.00787 1.02105 Alpha virt. eigenvalues -- 1.03346 1.04726 1.06284 1.08571 1.10149 Alpha virt. eigenvalues -- 1.12132 1.13518 1.13570 1.15726 1.16558 Alpha virt. eigenvalues -- 1.17514 1.18848 1.21386 1.22011 1.25807 Alpha virt. eigenvalues -- 1.29050 1.30074 1.31214 1.32273 1.36340 Alpha virt. eigenvalues -- 1.38656 1.42933 1.44325 1.47854 1.51681 Alpha virt. eigenvalues -- 1.52278 1.54820 1.57054 1.58111 1.59342 Alpha virt. eigenvalues -- 1.60655 1.61242 1.63258 1.64061 1.64921 Alpha virt. eigenvalues -- 1.65833 1.67337 1.68062 1.68978 1.70915 Alpha virt. eigenvalues -- 1.71198 1.72026 1.72584 1.73450 1.74208 Alpha virt. eigenvalues -- 1.75095 1.75930 1.76141 1.78328 1.78805 Alpha virt. eigenvalues -- 1.80030 1.80516 1.81701 1.81836 1.83188 Alpha virt. eigenvalues -- 1.83532 1.84489 1.85421 1.85588 1.86783 Alpha virt. eigenvalues -- 1.87170 1.88526 1.89387 1.90955 1.93298 Alpha virt. eigenvalues -- 1.94062 1.95033 1.95657 1.97428 1.99121 Alpha virt. eigenvalues -- 2.00884 2.01133 2.02719 2.04123 2.05971 Alpha virt. eigenvalues -- 2.06744 2.07225 2.07865 2.10121 2.10862 Alpha virt. eigenvalues -- 2.11539 2.12151 2.12860 2.14378 2.17358 Alpha virt. eigenvalues -- 2.19883 2.20840 2.21812 2.23850 2.24588 Alpha virt. eigenvalues -- 2.25995 2.27238 2.28499 2.29657 2.31784 Alpha virt. eigenvalues -- 2.33416 2.34979 2.37130 2.38334 2.40032 Alpha virt. eigenvalues -- 2.42370 2.43374 2.43609 2.45278 2.47028 Alpha virt. eigenvalues -- 2.47786 2.48691 2.48760 2.50328 2.51302 Alpha virt. eigenvalues -- 2.51701 2.52265 2.54668 2.54753 2.55865 Alpha virt. eigenvalues -- 2.56832 2.58032 2.60229 2.62308 2.63391 Alpha virt. eigenvalues -- 2.64935 2.66037 2.69159 2.70801 2.72385 Alpha virt. eigenvalues -- 2.73322 2.75351 2.76224 2.77252 2.79867 Alpha virt. eigenvalues -- 2.80884 2.82416 2.83381 2.83895 2.85819 Alpha virt. eigenvalues -- 2.88283 2.91121 2.95471 2.99961 3.04765 Alpha virt. eigenvalues -- 3.05496 3.09790 3.13329 3.15052 3.25183 Alpha virt. eigenvalues -- 3.27172 3.29287 3.29789 3.33230 3.33710 Alpha virt. eigenvalues -- 3.35506 3.37851 3.44009 3.45701 3.46852 Alpha virt. eigenvalues -- 3.47457 3.49783 3.52260 3.52655 3.54843 Alpha virt. eigenvalues -- 3.56151 3.59062 4.35269 4.39941 4.43584 Alpha virt. eigenvalues -- 4.46830 4.50441 4.56239 4.59118 4.72413 Alpha virt. eigenvalues -- 4.75982 4.77986 4.89568 4.92209 5.97816 Alpha virt. eigenvalues -- 6.15457 7.04295 7.53816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.822566 -1.137370 -4.399119 1.095080 -0.584266 -0.233332 2 C -1.137370 8.370208 1.447433 -2.779744 -0.074733 0.124050 3 C -4.399119 1.447433 13.201243 -1.390554 -2.495635 0.554346 4 C 1.095080 -2.779744 -1.390554 12.014411 0.768841 -4.029481 5 C -0.584266 -0.074733 -2.495635 0.768841 12.840573 -1.351439 6 C -0.233332 0.124050 0.554346 -4.029481 -1.351439 12.595574 7 C 0.935726 -0.459034 -1.943371 0.012342 -1.346634 0.572362 8 C -0.432195 0.074560 0.243369 0.140541 0.719447 -0.314531 9 C -0.286437 0.094371 1.026658 -0.216859 -2.532160 0.462827 10 C -0.119942 0.096588 0.306812 -0.949545 -0.077191 -0.482149 11 C 0.019227 -0.082220 -0.036341 -0.202198 -0.032587 0.442000 12 C 0.137365 -0.478246 -0.283656 1.526255 0.539145 -2.255473 13 F 0.270493 0.008263 -0.174560 -0.047246 -0.057720 0.021376 14 F 0.026424 0.237484 -0.063166 -0.150371 -0.002139 -0.033260 15 F 0.000961 0.247845 -0.052107 -0.195983 0.003386 0.012453 16 F 0.341739 -0.075828 -0.284542 -0.001104 -0.028155 0.040664 17 H -0.017062 0.001224 0.051283 -0.002666 0.069116 0.002421 18 H -0.055355 0.022317 0.104816 -0.019718 0.067573 -0.017768 19 H -0.034790 -0.003443 -0.094331 0.004968 -0.030972 0.001640 20 H 0.024331 0.008646 0.108442 -0.010066 0.094397 0.015425 21 H -0.003023 0.009499 0.081116 -0.011550 -0.137677 0.013521 22 H 0.002317 -0.002663 0.016064 0.000078 -0.114289 0.008327 23 H -0.023406 0.000406 -0.026441 0.005210 0.116043 -0.009747 24 H 0.013207 0.005787 0.018978 0.024223 -0.031008 0.068794 25 H -0.004110 0.000327 0.000180 -0.029602 0.004615 0.027226 26 H -0.003889 0.055951 0.010815 -0.099136 0.004496 -0.028731 27 H 0.013420 -0.091517 -0.016242 0.039414 -0.013119 0.022299 28 H -0.000293 0.001485 0.001940 0.014346 0.008806 -0.096540 29 H 0.003118 -0.011034 -0.006817 0.020343 0.009071 -0.092377 30 H 0.008155 -0.016283 -0.033396 0.146562 0.053637 0.091737 7 8 9 10 11 12 1 C 0.935726 -0.432195 -0.286437 -0.119942 0.019227 0.137365 2 C -0.459034 0.074560 0.094371 0.096588 -0.082220 -0.478246 3 C -1.943371 0.243369 1.026658 0.306812 -0.036341 -0.283656 4 C 0.012342 0.140541 -0.216859 -0.949545 -0.202198 1.526255 5 C -1.346634 0.719447 -2.532160 -0.077191 -0.032587 0.539145 6 C 0.572362 -0.314531 0.462827 -0.482149 0.442000 -2.255473 7 C 8.294376 -0.609204 0.358664 -0.220779 0.155478 -0.172231 8 C -0.609204 6.001977 -0.231194 0.063800 -0.120185 0.167050 9 C 0.358664 -0.231194 7.097919 -0.014473 0.066969 -0.339627 10 C -0.220779 0.063800 -0.014473 7.644039 -0.400309 -0.016774 11 C 0.155478 -0.120185 0.066969 -0.400309 5.865941 -0.175764 12 C -0.172231 0.167050 -0.339627 -0.016774 -0.175764 6.991169 13 F 0.034303 -0.006804 0.027498 -0.002571 0.003004 -0.010578 14 F 0.018442 -0.001825 -0.007818 0.016605 -0.001645 0.021826 15 F 0.019411 -0.003450 -0.001459 -0.005655 0.009079 0.006475 16 F 0.035979 0.001328 0.014674 -0.005415 0.003865 -0.006388 17 H -0.150707 0.498524 -0.120487 0.000652 -0.000489 -0.000691 18 H 0.257270 -0.022248 -0.021391 -0.010085 0.010948 -0.002102 19 H 0.470311 -0.024313 0.038118 -0.000328 0.000443 -0.000206 20 H -0.003387 -0.005835 0.050598 -0.002308 -0.002528 0.005367 21 H -0.022850 -0.003071 0.391469 0.001251 -0.007594 -0.012447 22 H 0.058305 -0.079620 0.446976 0.001577 0.000551 -0.003592 23 H -0.082993 0.460594 -0.114860 -0.002194 0.002049 0.003288 24 H -0.000772 -0.013231 0.006919 -0.141223 0.495122 -0.121227 25 H -0.003288 0.004550 -0.003700 0.018787 0.340526 -0.021010 26 H -0.007373 0.001450 -0.002848 0.386030 -0.013116 0.003639 27 H 0.011798 -0.003495 0.003611 0.376798 -0.038000 0.023639 28 H 0.001192 -0.001496 -0.003989 0.010823 -0.017548 0.397476 29 H -0.001201 0.006399 -0.020127 0.052852 -0.079432 0.431213 30 H -0.005402 0.001849 0.004566 -0.008135 -0.014738 0.051011 13 14 15 16 17 18 1 C 0.270493 0.026424 0.000961 0.341739 -0.017062 -0.055355 2 C 0.008263 0.237484 0.247845 -0.075828 0.001224 0.022317 3 C -0.174560 -0.063166 -0.052107 -0.284542 0.051283 0.104816 4 C -0.047246 -0.150371 -0.195983 -0.001104 -0.002666 -0.019718 5 C -0.057720 -0.002139 0.003386 -0.028155 0.069116 0.067573 6 C 0.021376 -0.033260 0.012453 0.040664 0.002421 -0.017768 7 C 0.034303 0.018442 0.019411 0.035979 -0.150707 0.257270 8 C -0.006804 -0.001825 -0.003450 0.001328 0.498524 -0.022248 9 C 0.027498 -0.007818 -0.001459 0.014674 -0.120487 -0.021391 10 C -0.002571 0.016605 -0.005655 -0.005415 0.000652 -0.010085 11 C 0.003004 -0.001645 0.009079 0.003865 -0.000489 0.010948 12 C -0.010578 0.021826 0.006475 -0.006388 -0.000691 -0.002102 13 F 9.249925 -0.013372 0.001849 -0.061520 0.000002 -0.000220 14 F -0.013372 9.251594 -0.060046 0.002927 0.000000 0.000107 15 F 0.001849 -0.060046 9.263359 0.008028 0.000000 0.000142 16 F -0.061520 0.002927 0.008028 9.261164 -0.000228 -0.002196 17 H 0.000002 0.000000 0.000000 -0.000228 0.554242 0.004259 18 H -0.000220 0.000107 0.000142 -0.002196 0.004259 0.567683 19 H 0.000084 -0.000014 0.000008 0.006170 -0.007995 -0.032389 20 H 0.005943 -0.000872 -0.000010 -0.000308 -0.000168 -0.000122 21 H -0.000005 -0.000006 -0.000003 -0.000014 0.004031 0.001019 22 H -0.000069 0.000001 0.000000 0.000046 -0.008665 -0.000244 23 H 0.000011 0.000000 -0.000001 0.000004 -0.029537 -0.005931 24 H -0.000003 -0.000029 -0.000026 -0.000001 0.000047 0.001232 25 H 0.000000 0.000012 0.000004 -0.000001 0.000000 0.000020 26 H -0.000010 -0.000455 0.002855 -0.000014 0.000000 0.000174 27 H 0.000021 0.000342 -0.000088 0.000045 -0.000001 -0.000475 28 H 0.000001 -0.000091 0.000044 0.000001 0.000000 0.000004 29 H 0.000002 -0.000004 0.000011 -0.000001 -0.000001 -0.000025 30 H -0.000748 0.006098 -0.000446 -0.000035 0.000000 0.000034 19 20 21 22 23 24 1 C -0.034790 0.024331 -0.003023 0.002317 -0.023406 0.013207 2 C -0.003443 0.008646 0.009499 -0.002663 0.000406 0.005787 3 C -0.094331 0.108442 0.081116 0.016064 -0.026441 0.018978 4 C 0.004968 -0.010066 -0.011550 0.000078 0.005210 0.024223 5 C -0.030972 0.094397 -0.137677 -0.114289 0.116043 -0.031008 6 C 0.001640 0.015425 0.013521 0.008327 -0.009747 0.068794 7 C 0.470311 -0.003387 -0.022850 0.058305 -0.082993 -0.000772 8 C -0.024313 -0.005835 -0.003071 -0.079620 0.460594 -0.013231 9 C 0.038118 0.050598 0.391469 0.446976 -0.114860 0.006919 10 C -0.000328 -0.002308 0.001251 0.001577 -0.002194 -0.141223 11 C 0.000443 -0.002528 -0.007594 0.000551 0.002049 0.495122 12 C -0.000206 0.005367 -0.012447 -0.003592 0.003288 -0.121227 13 F 0.000084 0.005943 -0.000005 -0.000069 0.000011 -0.000003 14 F -0.000014 -0.000872 -0.000006 0.000001 0.000000 -0.000029 15 F 0.000008 -0.000010 -0.000003 0.000000 -0.000001 -0.000026 16 F 0.006170 -0.000308 -0.000014 0.000046 0.000004 -0.000001 17 H -0.007995 -0.000168 0.004031 -0.008665 -0.029537 0.000047 18 H -0.032389 -0.000122 0.001019 -0.000244 -0.005931 0.001232 19 H 0.547950 -0.000167 -0.000197 -0.000044 0.001722 -0.000011 20 H -0.000167 0.579927 0.002161 -0.004286 -0.000101 0.000001 21 H -0.000197 0.002161 0.595612 -0.035902 -0.005660 0.000698 22 H -0.000044 -0.004286 -0.035902 0.563334 0.002305 -0.000001 23 H 0.001722 -0.000101 -0.005660 0.002305 0.569843 0.000291 24 H -0.000011 0.000001 0.000698 -0.000001 0.000291 0.561110 25 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.029511 26 H -0.000001 -0.000002 0.000003 0.000000 0.000000 0.004302 27 H 0.000032 0.000009 0.000001 0.000000 -0.000009 -0.007655 28 H 0.000000 -0.000060 -0.000184 0.000001 -0.000001 0.004343 29 H 0.000000 0.000381 0.009362 -0.000177 -0.000001 -0.007005 30 H 0.000000 -0.006212 0.000377 -0.000077 0.000002 -0.000069 25 26 27 28 29 30 1 C -0.004110 -0.003889 0.013420 -0.000293 0.003118 0.008155 2 C 0.000327 0.055951 -0.091517 0.001485 -0.011034 -0.016283 3 C 0.000180 0.010815 -0.016242 0.001940 -0.006817 -0.033396 4 C -0.029602 -0.099136 0.039414 0.014346 0.020343 0.146562 5 C 0.004615 0.004496 -0.013119 0.008806 0.009071 0.053637 6 C 0.027226 -0.028731 0.022299 -0.096540 -0.092377 0.091737 7 C -0.003288 -0.007373 0.011798 0.001192 -0.001201 -0.005402 8 C 0.004550 0.001450 -0.003495 -0.001496 0.006399 0.001849 9 C -0.003700 -0.002848 0.003611 -0.003989 -0.020127 0.004566 10 C 0.018787 0.386030 0.376798 0.010823 0.052852 -0.008135 11 C 0.340526 -0.013116 -0.038000 -0.017548 -0.079432 -0.014738 12 C -0.021010 0.003639 0.023639 0.397476 0.431213 0.051011 13 F 0.000000 -0.000010 0.000021 0.000001 0.000002 -0.000748 14 F 0.000012 -0.000455 0.000342 -0.000091 -0.000004 0.006098 15 F 0.000004 0.002855 -0.000088 0.000044 0.000011 -0.000446 16 F -0.000001 -0.000014 0.000045 0.000001 -0.000001 -0.000035 17 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 18 H 0.000020 0.000174 -0.000475 0.000004 -0.000025 0.000034 19 H 0.000000 -0.000001 0.000032 0.000000 0.000000 0.000000 20 H 0.000000 -0.000002 0.000009 -0.000060 0.000381 -0.006212 21 H 0.000000 0.000003 0.000001 -0.000184 0.009362 0.000377 22 H 0.000000 0.000000 0.000000 0.000001 -0.000177 -0.000077 23 H -0.000002 0.000000 -0.000009 -0.000001 -0.000001 0.000002 24 H -0.029511 0.004302 -0.007655 0.004343 -0.007005 -0.000069 25 H 0.564001 -0.006279 0.001627 -0.005848 0.001373 -0.000131 26 H -0.006279 0.560736 -0.029812 0.001795 -0.000243 -0.000223 27 H 0.001627 -0.029812 0.551457 -0.000222 -0.000078 -0.000119 28 H -0.005848 0.001795 -0.000222 0.563161 -0.033899 -0.002633 29 H 0.001373 -0.000243 -0.000078 -0.033899 0.586108 0.000173 30 H -0.000131 -0.000223 -0.000119 -0.002633 0.000173 0.586109 Mulliken atomic charges: 1 1 C 0.620457 2 C 0.405671 3 C 0.126781 4 C 0.323211 5 C -0.389421 6 C -0.132214 7 C -0.206732 8 C -0.512741 9 C -0.174409 10 C -0.517534 11 C -0.190507 12 C -0.404907 13 F -0.247348 14 F -0.246746 15 F -0.256637 16 F -0.250884 17 H 0.152895 18 H 0.152671 19 H 0.157757 20 H 0.140809 21 H 0.130063 22 H 0.149750 23 H 0.139115 24 H 0.146720 25 H 0.140234 26 H 0.159888 27 H 0.156319 28 H 0.157386 29 H 0.132017 30 H 0.138338 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.620457 2 C 0.405671 3 C 0.126781 4 C 0.323211 5 C -0.248611 6 C 0.006125 7 C 0.103695 8 C -0.220731 9 C 0.105403 10 C -0.201327 11 C 0.096447 12 C -0.115504 13 F -0.247348 14 F -0.246746 15 F -0.256637 16 F -0.250884 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3087.6024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.3132 Y= 0.6452 Z= -0.0534 Tot= 4.3615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.8101 YY= -91.1605 ZZ= -92.6004 XY= 0.6233 XZ= -0.1759 YZ= -0.0606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6198 YY= 3.0298 ZZ= 1.5899 XY= 0.6233 XZ= -0.1759 YZ= -0.0606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.8862 YYY= -1.1203 ZZZ= 4.3050 XYY= 8.2807 XXY= -2.5737 XXZ= 0.9052 XZZ= 11.5766 YZZ= -2.1239 YYZ= -3.0400 XYZ= 0.5502 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1749.4956 YYYY= -1497.1164 ZZZZ= -601.9599 XXXY= -10.7293 XXXZ= 2.6460 YYYX= -7.3300 YYYZ= -2.0390 ZZZX= 0.7707 ZZZY= -1.2314 XXYY= -546.0056 XXZZ= -401.5725 YYZZ= -358.2546 XXYZ= -2.3180 YYXZ= 0.8305 ZZXY= -0.9058 N-N= 1.244718548162D+03 E-N=-4.517319292141D+03 KE= 8.575685874365D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004166576 -0.000389579 0.001229070 2 6 0.004875373 0.000850520 -0.000473449 3 6 0.001351553 -0.000734266 -0.000579956 4 6 0.002003917 -0.001161640 -0.000702910 5 6 -0.000044247 0.000443123 0.002723379 6 6 -0.000142465 0.001279855 -0.001583004 7 6 -0.000066991 -0.000913443 -0.001185065 8 6 0.000512591 0.002599107 0.001507889 9 6 0.001264818 -0.002604770 -0.001675747 10 6 0.000148678 -0.000888107 0.001338440 11 6 0.000690531 -0.000745818 -0.001217677 12 6 0.000427519 0.000520114 0.000834425 13 9 -0.003524753 0.002679377 -0.002241496 14 9 -0.003368227 0.002699278 0.002456140 15 9 -0.003655110 -0.002799484 0.002185447 16 9 -0.003577478 -0.002503232 -0.002166647 17 1 -0.000134671 0.000551149 0.000115629 18 1 -0.000349571 0.000359976 0.000100508 19 1 0.000298747 0.000540467 0.000358016 20 1 0.000215702 -0.000332133 0.000101973 21 1 -0.000469310 -0.000418677 -0.000124634 22 1 -0.000031246 -0.000725253 0.000024306 23 1 0.000156097 0.000875123 0.000221907 24 1 0.000253093 -0.000223978 0.000360556 25 1 -0.000409537 0.000193552 -0.000100875 26 1 -0.000442977 0.000136197 -0.000443337 27 1 0.000228151 0.000451628 -0.000116988 28 1 -0.000197637 0.000480359 -0.000624612 29 1 -0.000390249 -0.000085368 0.000044191 30 1 0.000211125 -0.000134076 -0.000365479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004875373 RMS 0.001480649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004825049 RMS 0.000983576 Search for a saddle point. Step number 1 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03266 0.00068 0.00305 0.00584 0.00775 Eigenvalues --- 0.01051 0.01370 0.01456 0.01641 0.02036 Eigenvalues --- 0.02167 0.02678 0.02885 0.03309 0.04045 Eigenvalues --- 0.04083 0.04189 0.04346 0.04401 0.04535 Eigenvalues --- 0.04560 0.04721 0.05247 0.05482 0.05585 Eigenvalues --- 0.05801 0.06215 0.06262 0.06658 0.06841 Eigenvalues --- 0.07069 0.07095 0.07532 0.07724 0.09086 Eigenvalues --- 0.09117 0.09313 0.09405 0.09818 0.10017 Eigenvalues --- 0.10218 0.14872 0.17061 0.17153 0.18534 Eigenvalues --- 0.19882 0.20778 0.21906 0.22427 0.22479 Eigenvalues --- 0.23395 0.24093 0.24726 0.25020 0.25654 Eigenvalues --- 0.26021 0.28755 0.29187 0.29741 0.30270 Eigenvalues --- 0.32040 0.32385 0.32538 0.32880 0.33266 Eigenvalues --- 0.33343 0.33662 0.33810 0.33914 0.33928 Eigenvalues --- 0.34222 0.34264 0.35743 0.37220 0.38091 Eigenvalues --- 0.38648 0.40365 0.41916 0.44249 0.45768 Eigenvalues --- 0.54104 0.553891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59280 -0.09301 -0.01543 -0.01009 -0.09320 R6 R7 R8 R9 R10 1 -0.01693 -0.00921 0.10201 0.00065 0.10256 R11 R12 R13 R14 R15 1 0.00260 -0.40789 0.01414 0.00884 -0.14990 R16 R17 R18 R19 R20 1 0.00639 -0.15234 0.00901 -0.00062 -0.00334 R21 R22 R23 R24 R25 1 -0.00019 -0.00007 0.00036 0.00004 -0.00699 R26 R27 R28 R29 R30 1 0.00003 0.00044 -0.00089 -0.00072 -0.00115 R31 R32 R33 R34 R35 1 -0.00180 0.00030 -0.00014 -0.00279 0.01508 A1 A2 A3 A4 A5 1 0.06831 0.05701 -0.00414 0.06863 0.05669 A6 A7 A8 A9 A10 1 -0.00317 0.01580 0.00412 -0.01105 0.01860 A11 A12 A13 A14 A15 1 -0.00128 -0.01252 -0.03414 -0.03404 -0.04020 A16 A17 A18 A19 A20 1 -0.03671 -0.03087 -0.04078 0.00190 0.00605 A21 A22 A23 A24 A25 1 -0.00510 0.01274 -0.01758 0.00230 0.01083 A26 A27 A28 A29 A30 1 -0.01354 0.00749 -0.00305 -0.00069 -0.00183 A31 A32 A33 A34 A35 1 0.01734 -0.00580 0.00459 0.00005 -0.01588 A36 A37 A38 A39 A40 1 -0.00094 0.01234 -0.00263 -0.00204 -0.02003 A41 A42 A43 A44 A45 1 0.00940 0.00145 -0.00420 0.01790 -0.01488 A46 A47 A48 A49 A50 1 0.00841 -0.00432 -0.00145 0.01403 0.00720 A51 A52 A53 A54 D1 1 -0.00994 -0.01621 0.00695 -0.00246 -0.19092 D2 D3 D4 D5 D6 1 -0.14941 0.09169 0.13320 0.19699 0.16771 D7 D8 D9 D10 D11 1 -0.08182 -0.11109 0.10369 -0.07547 0.06528 D12 D13 D14 D15 D16 1 -0.11388 -0.08220 -0.06336 -0.05970 -0.04235 D17 D18 D19 D20 D21 1 -0.02351 -0.01985 -0.07908 0.09170 -0.05241 D22 D23 D24 D25 D26 1 0.11838 0.05941 0.04151 0.04024 0.03038 D27 D28 D29 D30 D31 1 0.01248 0.01122 -0.06142 -0.06953 -0.06768 D32 D33 D34 D35 D36 1 0.11353 0.10542 0.10728 0.05627 0.06434 D37 D38 D39 D40 D41 1 0.06886 -0.10944 -0.10137 -0.09685 0.00668 D42 D43 D44 D45 D46 1 0.01116 0.01763 -0.00748 -0.00299 0.00347 D47 D48 D49 D50 D51 1 -0.00734 -0.00286 0.00361 0.03433 0.03839 D52 D53 D54 D55 D56 1 0.02673 0.02285 0.02691 0.01525 0.01800 D57 D58 D59 D60 D61 1 0.02206 0.01040 0.00700 -0.00914 -0.00989 D62 D63 D64 D65 D66 1 0.01256 -0.00358 -0.00433 0.01859 0.00244 D67 D68 D69 D70 D71 1 0.00169 -0.04528 -0.03676 -0.04656 -0.02266 D72 D73 D74 D75 D76 1 -0.01415 -0.02395 -0.02151 -0.01299 -0.02279 RFO step: Lambda0=6.731959493D-05 Lambda=-1.03377525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02235022 RMS(Int)= 0.00024426 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56558 0.00287 0.00000 -0.00513 -0.00500 4.56058 R2 2.58691 0.00309 0.00000 0.01239 0.01254 2.59945 R3 2.52424 0.00419 0.00000 0.01313 0.01341 2.53765 R4 2.52886 0.00443 0.00000 0.01254 0.01346 2.54233 R5 2.58935 0.00228 0.00000 0.00915 0.00922 2.59857 R6 2.52890 0.00411 0.00000 0.01078 0.01135 2.54025 R7 2.52901 0.00483 0.00000 0.01320 0.01445 2.54346 R8 2.66210 0.00079 0.00000 -0.00375 -0.00371 2.65839 R9 2.86412 0.00011 0.00000 0.00265 0.00294 2.86706 R10 2.66555 0.00023 0.00000 -0.00712 -0.00711 2.65844 R11 2.87403 0.00041 0.00000 -0.00036 -0.00035 2.87368 R12 4.29157 -0.00108 0.00000 -0.00422 -0.00412 4.28744 R13 2.87158 0.00090 0.00000 0.00373 0.00376 2.87534 R14 2.05082 0.00034 0.00000 -0.00151 -0.00140 2.04942 R15 4.74857 -0.00052 0.00000 -0.02258 -0.02239 4.72618 R16 2.86512 -0.00031 0.00000 -0.00048 -0.00045 2.86468 R17 4.72317 -0.00174 0.00000 -0.03490 -0.03485 4.68832 R18 2.05136 0.00003 0.00000 -0.00118 -0.00089 2.05048 R19 2.92525 0.00053 0.00000 0.00069 0.00080 2.92605 R20 2.07461 -0.00017 0.00000 0.00019 0.00035 2.07496 R21 2.06977 -0.00071 0.00000 -0.00238 -0.00220 2.06756 R22 2.95667 -0.00392 0.00000 -0.01819 -0.01737 2.93930 R23 2.06954 -0.00005 0.00000 0.00013 0.00100 2.07054 R24 2.06869 -0.00034 0.00000 -0.00090 -0.00039 2.06830 R25 2.07292 -0.00041 0.00000 -0.00144 -0.00051 2.07240 R26 2.07413 -0.00051 0.00000 -0.00181 -0.00103 2.07310 R27 2.92305 0.00054 0.00000 0.00235 0.00246 2.92551 R28 2.07886 -0.00037 0.00000 -0.00167 -0.00137 2.07749 R29 2.06867 -0.00039 0.00000 -0.00104 -0.00087 2.06780 R30 2.91843 0.00088 0.00000 0.00389 0.00408 2.92250 R31 2.07129 -0.00017 0.00000 -0.00060 -0.00012 2.07116 R32 2.06805 -0.00042 0.00000 -0.00124 -0.00080 2.06725 R33 2.08142 -0.00044 0.00000 -0.00191 -0.00152 2.07991 R34 2.07106 -0.00036 0.00000 -0.00111 -0.00098 2.07008 R35 4.63262 0.00184 0.00000 0.08599 0.08610 4.71872 A1 2.12907 0.00142 0.00000 -0.00370 -0.00397 2.12510 A2 2.12565 0.00032 0.00000 -0.00780 -0.00834 2.11732 A3 1.92494 -0.00218 0.00000 -0.01338 -0.01383 1.91111 A4 2.12893 0.00123 0.00000 -0.00132 -0.00130 2.12763 A5 2.12414 0.00017 0.00000 -0.00710 -0.00710 2.11704 A6 1.92245 -0.00200 0.00000 -0.01270 -0.01354 1.90892 A7 2.17410 0.00083 0.00000 -0.00168 -0.00177 2.17233 A8 2.15317 0.00021 0.00000 0.00218 0.00226 2.15542 A9 1.92821 -0.00098 0.00000 -0.00128 -0.00126 1.92695 A10 2.17111 -0.00022 0.00000 -0.00146 -0.00148 2.16963 A11 2.16001 0.00031 0.00000 -0.00052 -0.00057 2.15944 A12 1.93574 -0.00001 0.00000 0.00376 0.00376 1.93950 A13 1.90568 0.00007 0.00000 0.00111 0.00112 1.90680 A14 2.10862 0.00000 0.00000 0.00307 0.00308 2.11170 A15 2.09394 -0.00033 0.00000 0.00200 0.00191 2.09585 A16 1.88748 0.00020 0.00000 0.00217 0.00216 1.88964 A17 2.10697 0.00011 0.00000 0.00408 0.00404 2.11102 A18 2.09922 -0.00027 0.00000 0.00341 0.00334 2.10256 A19 1.79019 0.00011 0.00000 -0.00282 -0.00286 1.78732 A20 1.94087 -0.00030 0.00000 -0.00270 -0.00268 1.93819 A21 1.96093 -0.00008 0.00000 -0.00065 -0.00059 1.96034 A22 1.94195 -0.00009 0.00000 0.00262 0.00269 1.94464 A23 1.97106 0.00023 0.00000 0.00070 0.00057 1.97162 A24 1.86089 0.00011 0.00000 0.00263 0.00265 1.86354 A25 1.84444 0.00072 0.00000 0.00237 0.00221 1.84665 A26 1.90947 -0.00012 0.00000 -0.00285 -0.00275 1.90672 A27 1.95639 0.00021 0.00000 0.00531 0.00512 1.96151 A28 1.91454 -0.00036 0.00000 -0.00306 -0.00288 1.91166 A29 1.97134 -0.00078 0.00000 -0.00486 -0.00472 1.96661 A30 1.86759 0.00031 0.00000 0.00281 0.00275 1.87034 A31 1.82978 0.00026 0.00000 -0.00043 -0.00061 1.82917 A32 1.96623 -0.00010 0.00000 -0.00352 -0.00364 1.96259 A33 1.92980 0.00024 0.00000 0.00358 0.00353 1.93333 A34 1.95008 -0.00010 0.00000 -0.00239 -0.00212 1.94796 A35 1.94798 -0.00059 0.00000 0.00021 0.00024 1.94822 A36 1.84262 0.00026 0.00000 0.00253 0.00257 1.84519 A37 1.80957 -0.00004 0.00000 -0.00083 -0.00082 1.80875 A38 1.89698 -0.00029 0.00000 -0.00241 -0.00244 1.89454 A39 1.99103 0.00003 0.00000 -0.00341 -0.00349 1.98754 A40 1.92988 0.00041 0.00000 0.00851 0.00853 1.93842 A41 1.98140 -0.00013 0.00000 -0.00285 -0.00283 1.97857 A42 1.85490 0.00003 0.00000 0.00135 0.00137 1.85627 A43 1.82733 -0.00022 0.00000 0.00217 0.00204 1.82937 A44 1.91591 0.00013 0.00000 0.00086 0.00084 1.91675 A45 1.96736 -0.00005 0.00000 -0.00334 -0.00330 1.96406 A46 1.90892 0.00026 0.00000 0.00344 0.00349 1.91241 A47 1.97198 0.00001 0.00000 -0.00219 -0.00216 1.96981 A48 1.87206 -0.00010 0.00000 -0.00063 -0.00063 1.87143 A49 1.80510 0.00006 0.00000 0.00075 0.00074 1.80584 A50 1.91088 -0.00039 0.00000 -0.00341 -0.00339 1.90748 A51 1.99219 -0.00008 0.00000 -0.00238 -0.00246 1.98973 A52 1.92755 0.00048 0.00000 0.00778 0.00780 1.93535 A53 1.97557 0.00001 0.00000 -0.00155 -0.00149 1.97408 A54 1.85327 -0.00007 0.00000 -0.00085 -0.00087 1.85240 D1 0.57996 0.00018 0.00000 0.03776 0.03750 0.61746 D2 -2.83654 0.00028 0.00000 0.03378 0.03357 -2.80296 D3 -3.08099 -0.00146 0.00000 -0.02426 -0.02384 -3.10483 D4 -0.21430 -0.00135 0.00000 -0.02824 -0.02777 -0.24207 D5 -0.58584 -0.00039 0.00000 -0.01665 -0.01659 -0.60243 D6 2.76669 -0.00086 0.00000 -0.02838 -0.02826 2.73843 D7 3.08540 0.00154 0.00000 0.03535 0.03504 3.12044 D8 0.15475 0.00108 0.00000 0.02361 0.02337 0.17811 D9 -3.06573 -0.00017 0.00000 -0.01929 -0.01918 -3.08491 D10 -0.52734 -0.00069 0.00000 -0.00927 -0.00918 -0.53653 D11 0.32029 -0.00038 0.00000 -0.01624 -0.01621 0.30409 D12 2.85867 -0.00091 0.00000 -0.00623 -0.00621 2.85247 D13 2.90967 0.00033 0.00000 0.00842 0.00827 2.91794 D14 -1.29626 0.00014 0.00000 0.00862 0.00854 -1.28771 D15 0.78809 0.00002 0.00000 0.00966 0.00967 0.79775 D16 -0.47286 0.00065 0.00000 0.00478 0.00467 -0.46819 D17 1.60440 0.00046 0.00000 0.00498 0.00493 1.60934 D18 -2.59444 0.00034 0.00000 0.00603 0.00606 -2.58838 D19 3.10043 -0.00029 0.00000 -0.01108 -0.01105 3.08938 D20 0.58223 -0.00026 0.00000 -0.02613 -0.02612 0.55611 D21 -0.22860 0.00016 0.00000 -0.00103 -0.00103 -0.22963 D22 -2.74680 0.00019 0.00000 -0.01607 -0.01611 -2.76291 D23 2.84542 0.00012 0.00000 0.01903 0.01898 2.86440 D24 -1.38429 0.00045 0.00000 0.02729 0.02725 -1.35704 D25 0.68175 0.00030 0.00000 0.02519 0.02513 0.70688 D26 -0.11016 -0.00026 0.00000 0.00917 0.00915 -0.10100 D27 1.94332 0.00007 0.00000 0.01743 0.01743 1.96074 D28 -2.27382 -0.00008 0.00000 0.01533 0.01530 -2.25852 D29 -0.02741 0.00009 0.00000 0.02138 0.02150 -0.00591 D30 -2.15168 0.00010 0.00000 0.02658 0.02655 -2.12513 D31 2.07437 -0.00033 0.00000 0.02326 0.02329 2.09766 D32 -2.57168 0.00048 0.00000 0.01102 0.01113 -2.56055 D33 1.58723 0.00049 0.00000 0.01623 0.01618 1.60341 D34 -0.46991 0.00007 0.00000 0.01291 0.01292 -0.45699 D35 0.47062 -0.00006 0.00000 -0.00828 -0.00826 0.46235 D36 -1.58417 -0.00046 0.00000 -0.01610 -0.01611 -1.60027 D37 2.62459 -0.00005 0.00000 -0.01106 -0.01103 2.61356 D38 2.99209 0.00007 0.00000 0.00697 0.00702 2.99911 D39 0.93731 -0.00033 0.00000 -0.00085 -0.00082 0.93649 D40 -1.13712 0.00008 0.00000 0.00419 0.00426 -1.13286 D41 0.43067 -0.00002 0.00000 0.01031 0.01048 0.44115 D42 -1.62940 0.00007 0.00000 0.01404 0.01404 -1.61536 D43 2.58505 -0.00037 0.00000 0.00910 0.00922 2.59427 D44 -1.64583 0.00031 0.00000 0.01384 0.01399 -1.63184 D45 2.57728 0.00040 0.00000 0.01758 0.01755 2.59484 D46 0.50855 -0.00004 0.00000 0.01264 0.01274 0.52128 D47 2.54532 0.00008 0.00000 0.00811 0.00826 2.55359 D48 0.48525 0.00017 0.00000 0.01185 0.01182 0.49707 D49 -1.58348 -0.00027 0.00000 0.00691 0.00701 -1.57648 D50 -0.26097 0.00007 0.00000 -0.01927 -0.01945 -0.28042 D51 1.87384 0.00006 0.00000 -0.02517 -0.02545 1.84840 D52 -2.35064 -0.00007 0.00000 -0.02341 -0.02344 -2.37407 D53 1.79571 0.00015 0.00000 -0.02286 -0.02292 1.77279 D54 -2.35266 0.00014 0.00000 -0.02877 -0.02892 -2.38158 D55 -0.29396 0.00001 0.00000 -0.02701 -0.02691 -0.32087 D56 -2.40586 -0.00021 0.00000 -0.02456 -0.02445 -2.43031 D57 -0.27105 -0.00022 0.00000 -0.03046 -0.03045 -0.30150 D58 1.78765 -0.00035 0.00000 -0.02870 -0.02844 1.75921 D59 0.39361 0.00008 0.00000 -0.01408 -0.01406 0.37955 D60 -1.65375 -0.00017 0.00000 -0.01967 -0.01965 -1.67340 D61 2.54381 -0.00009 0.00000 -0.01728 -0.01729 2.52652 D62 -1.63683 0.00025 0.00000 -0.01472 -0.01469 -1.65151 D63 2.59900 0.00000 0.00000 -0.02032 -0.02028 2.57872 D64 0.51338 0.00008 0.00000 -0.01793 -0.01792 0.49546 D65 2.56353 0.00001 0.00000 -0.02058 -0.02060 2.54293 D66 0.51618 -0.00024 0.00000 -0.02617 -0.02620 0.48998 D67 -1.56945 -0.00016 0.00000 -0.02378 -0.02384 -1.59329 D68 -0.52516 -0.00002 0.00000 0.01398 0.01397 -0.51119 D69 1.51794 -0.00023 0.00000 0.01399 0.01402 1.53196 D70 -2.69004 0.00003 0.00000 0.01729 0.01736 -2.67269 D71 1.52699 0.00014 0.00000 0.01778 0.01773 1.54472 D72 -2.71310 -0.00007 0.00000 0.01779 0.01778 -2.69532 D73 -0.63790 0.00019 0.00000 0.02109 0.02112 -0.61678 D74 -2.67238 0.00019 0.00000 0.01792 0.01794 -2.65444 D75 -0.62928 -0.00001 0.00000 0.01794 0.01799 -0.61130 D76 1.44592 0.00024 0.00000 0.02124 0.02132 1.46725 Item Value Threshold Converged? Maximum Force 0.004825 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.096751 0.001800 NO RMS Displacement 0.022350 0.001200 NO Predicted change in Energy=-5.009003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001045 -0.011371 0.011636 2 6 0 -0.004302 0.005952 2.424925 3 6 0 1.347568 -0.008610 -0.259336 4 6 0 1.345248 0.012366 2.688710 5 6 0 2.223456 1.041998 0.069320 6 6 0 2.216800 1.059499 2.338060 7 6 0 2.130764 -1.255593 -0.624689 8 6 0 3.467011 -0.669317 -1.142632 9 6 0 3.613759 0.719712 -0.458262 10 6 0 2.117966 -1.207092 3.166533 11 6 0 3.596945 -0.821327 2.920638 12 6 0 3.598384 0.724163 2.864173 13 9 0 -0.735779 1.111211 -0.045518 14 9 0 -0.738717 1.131526 2.451439 15 9 0 -0.778598 -1.040518 2.766872 16 9 0 -0.773454 -1.069643 -0.293956 17 1 0 3.406925 -0.537999 -2.228758 18 1 0 2.287240 -1.894710 0.254343 19 1 0 1.614694 -1.866491 -1.371379 20 1 0 1.877386 2.069417 0.097528 21 1 0 4.369207 0.700598 0.336478 22 1 0 3.948090 1.486693 -1.167808 23 1 0 4.316877 -1.329673 -0.943676 24 1 0 3.930949 -1.224239 1.957650 25 1 0 4.267148 -1.219199 3.688254 26 1 0 1.919598 -1.348861 4.238516 27 1 0 1.824674 -2.138646 2.673047 28 1 0 3.718341 1.153493 3.870499 29 1 0 4.416286 1.131506 2.259941 30 1 0 1.872041 2.088049 2.313697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.413353 0.000000 3 C 1.375570 3.005498 0.000000 4 C 2.996630 1.375103 2.948121 0.000000 5 C 2.461975 3.403699 1.406759 2.948320 0.000000 6 C 3.387898 2.459838 2.939879 1.406786 2.268817 7 C 2.549041 3.930667 1.517184 3.633644 2.401909 8 C 3.713845 5.023292 2.389306 4.432352 2.438002 9 C 3.717808 4.681088 2.388649 3.943338 1.521562 10 C 3.984135 2.554501 3.710317 1.520686 3.829133 11 C 4.697218 3.728150 3.979000 2.412255 3.672664 12 C 4.651222 3.699745 3.919111 2.369401 3.130918 13 F 1.342867 2.803524 2.374880 3.607511 2.962272 14 F 2.793387 1.344242 3.605661 2.377336 3.802232 15 F 3.042212 1.345943 3.839707 2.371792 4.541585 16 F 1.345341 3.023378 2.371861 3.815224 3.684083 17 H 4.112294 5.795612 2.898246 5.360495 3.029547 18 H 2.973571 3.684441 2.168923 3.232712 2.943223 19 H 2.822200 4.532009 2.181677 4.481854 3.302349 20 H 2.804561 3.635301 2.173995 3.350948 1.084505 21 H 4.439766 4.896092 3.160422 3.892426 2.189103 22 H 4.385311 5.542718 3.134320 4.880692 2.168548 23 H 4.614650 5.639500 3.321194 4.881176 3.321656 24 H 4.551769 4.149448 3.614780 2.957954 3.408394 25 H 5.761410 4.619771 5.056969 3.324656 4.731424 26 H 4.831590 2.970862 4.728019 2.141195 4.815675 27 H 3.865444 2.829490 3.655619 2.203848 4.129760 28 H 5.484666 4.155070 4.901692 2.886238 4.086082 29 H 5.086636 4.564613 4.130817 3.296603 3.100860 30 H 3.635313 2.805024 3.360289 2.174076 2.500988 6 7 8 9 10 6 C 0.000000 7 C 3.760976 0.000000 8 C 4.082530 1.548400 0.000000 9 C 3.144259 2.475642 1.555409 0.000000 10 C 2.415279 3.791554 4.547310 4.369109 0.000000 11 C 2.404518 3.861038 4.068188 3.713765 1.548114 12 C 1.515922 4.271476 4.244235 3.322474 2.452102 13 F 3.794976 3.762216 4.694400 4.386583 4.882178 14 F 2.958567 4.836819 5.817949 5.251666 3.760469 15 F 3.683255 4.473626 5.783356 5.726491 2.928747 16 F 4.516899 2.928898 4.343047 4.740931 4.511561 17 H 4.982392 2.171766 1.095685 2.181576 5.587331 18 H 3.615826 1.098023 2.201134 3.017062 2.997053 19 H 4.762760 1.094106 2.217347 3.393889 4.613104 20 H 2.480951 3.411963 3.400819 2.268391 4.495796 21 H 2.961080 3.124285 2.208708 1.096668 4.088591 22 H 3.933315 3.334334 2.209173 1.097038 5.421470 23 H 4.570368 2.210505 1.094498 2.220356 4.663053 24 H 2.880708 3.148035 3.183540 3.117080 2.179129 25 H 3.349540 4.813205 4.927479 4.623840 2.211634 26 H 3.082249 4.868681 5.640303 5.404526 1.099361 27 H 3.239462 3.427614 4.406314 4.601753 1.094232 28 H 2.147517 5.341424 5.340157 4.351698 2.937538 29 H 2.202050 4.386678 3.965046 2.863958 3.401944 30 H 1.085065 4.458810 4.700340 3.548194 3.412588 11 12 13 14 15 11 C 0.000000 12 C 1.546522 0.000000 13 F 5.595113 5.234604 0.000000 14 F 4.778257 4.375698 2.497041 0.000000 15 F 4.383728 4.720333 3.541371 2.195192 0.000000 16 F 5.430991 5.683703 2.195283 3.519027 3.060971 17 H 5.160684 5.250491 4.964719 6.471314 6.536624 18 H 3.158576 3.922857 4.273655 4.810588 4.054850 19 H 4.841806 5.346626 4.018624 5.398202 4.851309 20 H 4.391268 3.525034 2.786979 3.642050 4.883784 21 H 3.096857 2.642719 5.135699 5.545236 5.952999 22 H 4.708041 4.118327 4.831061 5.932221 6.649066 23 H 3.963539 4.385680 5.682776 6.568359 6.309964 24 H 1.096012 2.174547 5.589755 5.253497 4.782095 25 H 1.093942 2.214274 6.663419 5.666948 5.132293 26 H 2.197404 3.000761 5.608559 4.051247 3.088863 27 H 2.222066 3.373167 4.950564 4.161022 2.826962 28 H 2.194741 1.100639 5.930950 4.677561 5.123880 29 H 2.218422 1.095440 5.644407 5.158558 5.653450 30 H 3.436297 2.267921 3.649772 2.783876 4.125432 16 17 18 19 20 16 F 0.000000 17 H 4.636989 0.000000 18 H 3.217020 3.043050 0.000000 19 H 2.738441 2.389996 1.759570 0.000000 20 H 4.127216 3.814409 3.988343 4.209283 0.000000 21 H 5.475231 3.006751 3.328206 4.134496 2.853057 22 H 5.439802 2.349011 4.026763 4.090234 2.495688 23 H 5.138212 1.762441 2.423622 2.787991 4.311501 24 H 5.217762 4.274522 2.460196 4.106088 4.304108 25 H 6.425576 6.017894 4.020957 5.749294 5.423953 26 H 5.279564 6.685452 4.038161 5.641970 5.369747 27 H 4.086091 5.393819 2.474591 4.059007 4.933951 28 H 6.516229 6.337118 4.941273 6.404913 4.296898 29 H 6.188768 4.894332 4.208711 5.479360 3.464350 30 H 4.875399 5.466799 4.502854 5.411505 2.216253 21 22 23 24 25 21 H 0.000000 22 H 1.748760 0.000000 23 H 2.400736 2.849237 0.000000 24 H 2.554459 4.137382 2.928780 0.000000 25 H 3.863992 5.568212 4.633514 1.762965 0.000000 26 H 5.042495 6.432999 5.709854 3.043585 2.414662 27 H 4.471633 5.692464 4.466117 2.405063 2.800305 28 H 3.621883 5.054537 5.449830 3.059053 2.442145 29 H 1.971702 3.477762 4.041095 2.424142 2.754657 30 H 3.474226 4.097863 5.316815 3.916263 4.308576 26 27 28 29 30 26 H 0.000000 27 H 1.755980 0.000000 28 H 3.103657 3.982217 0.000000 29 H 4.037379 4.192971 1.755422 0.000000 30 H 3.939484 4.242207 2.589565 2.718648 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.189769 -1.379585 0.010552 2 6 0 1.585758 1.001054 0.015211 3 6 0 -0.184788 -1.427502 0.032635 4 6 0 0.297309 1.480929 0.038162 5 6 0 -0.980811 -0.957558 1.093046 6 6 0 -0.604978 1.279907 1.098594 7 6 0 -1.034298 -1.664290 -1.201913 8 6 0 -2.428687 -1.956146 -0.595248 9 6 0 -2.442772 -1.252856 0.792010 10 6 0 -0.404334 2.074456 -1.173411 11 6 0 -1.898086 2.073642 -0.766764 12 6 0 -1.887130 2.022800 0.778883 13 9 0 1.921010 -1.552160 1.123565 14 9 0 2.330335 0.911093 1.130782 15 9 0 2.390688 1.209317 -1.043220 16 9 0 1.887346 -1.809957 -1.056269 17 1 0 -2.544239 -3.037177 -0.459062 18 1 0 -1.054612 -0.773432 -1.843484 19 1 0 -0.655128 -2.486828 -1.815695 20 1 0 -0.620463 -0.982954 2.115618 21 1 0 -3.059083 -0.345847 0.778771 22 1 0 -2.877330 -1.896243 1.567061 23 1 0 -3.244002 -1.623541 -1.245294 24 1 0 -2.389865 1.176630 -1.160165 25 1 0 -2.439992 2.938882 -1.159712 26 1 0 -0.036242 3.099446 -1.323405 27 1 0 -0.208240 1.537032 -2.106184 28 1 0 -1.835805 3.036516 1.204500 29 1 0 -2.786659 1.560927 1.200203 30 1 0 -0.254459 1.202857 2.122589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6410174 0.5467951 0.3918557 Standard basis: 6-31+G(d,p) (6D, 7F) There are 374 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 374 basis functions, 610 primitive gaussians, 374 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1240.9797310315 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 374 RedAO= T NBF= 374 NBsUse= 374 1.00D-06 NBFU= 374 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. SCF Done: E(RB+HF-LYP) = -865.011775960 A.U. after 13 cycles Convg = 0.5400D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198117 -0.000188815 -0.000170175 2 6 -0.000320919 -0.000171249 0.000169510 3 6 0.000076043 -0.000082448 0.000071765 4 6 0.000014968 -0.000099873 -0.000082648 5 6 0.000049927 0.000054400 -0.000021787 6 6 -0.000111427 0.000170078 0.000111884 7 6 -0.000034154 0.000045395 -0.000020206 8 6 0.000004193 -0.000159267 -0.000096646 9 6 0.000221315 0.000128732 -0.000069338 10 6 0.000002845 -0.000072651 0.000098215 11 6 0.000205977 -0.000032275 -0.000064834 12 6 0.000102058 0.000044839 0.000063841 13 9 -0.000009391 -0.000001597 -0.000330221 14 9 0.000124259 -0.000123063 0.000192907 15 9 0.000307999 0.000219127 -0.000078862 16 9 0.000074528 0.000219018 0.000007936 17 1 -0.000040034 0.000006720 0.000306544 18 1 -0.000038567 0.000073712 -0.000042058 19 1 -0.000004268 0.000036052 0.000028665 20 1 -0.000038416 -0.000067016 0.000015868 21 1 -0.000339486 -0.000059593 -0.000210153 22 1 -0.000023095 -0.000195472 0.000221404 23 1 -0.000135314 0.000121411 -0.000069872 24 1 0.000030134 0.000105870 0.000195852 25 1 -0.000082456 0.000118037 -0.000051281 26 1 0.000040091 -0.000036325 -0.000116665 27 1 0.000073020 0.000081909 -0.000044818 28 1 0.000007474 -0.000051595 -0.000091522 29 1 -0.000018415 0.000007265 0.000080521 30 1 0.000059229 -0.000091327 -0.000003829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339486 RMS 0.000127475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000383989 RMS 0.000072867 Search for a saddle point. Step number 2 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03262 0.00065 0.00303 0.00604 0.00776 Eigenvalues --- 0.01048 0.01373 0.01463 0.01655 0.02004 Eigenvalues --- 0.02143 0.02677 0.02885 0.03307 0.04044 Eigenvalues --- 0.04084 0.04190 0.04343 0.04401 0.04534 Eigenvalues --- 0.04558 0.04717 0.05248 0.05490 0.05583 Eigenvalues --- 0.05801 0.06219 0.06265 0.06659 0.06841 Eigenvalues --- 0.07070 0.07095 0.07531 0.07727 0.09087 Eigenvalues --- 0.09118 0.09312 0.09405 0.09818 0.10017 Eigenvalues --- 0.10218 0.14872 0.17062 0.17154 0.18533 Eigenvalues --- 0.19881 0.20783 0.21905 0.22431 0.22478 Eigenvalues --- 0.23398 0.24093 0.24723 0.25019 0.25653 Eigenvalues --- 0.26016 0.28756 0.29186 0.29740 0.30270 Eigenvalues --- 0.32039 0.32385 0.32538 0.32880 0.33265 Eigenvalues --- 0.33343 0.33662 0.33809 0.33914 0.33928 Eigenvalues --- 0.34222 0.34264 0.35743 0.37219 0.38089 Eigenvalues --- 0.38647 0.40364 0.41915 0.44249 0.45750 Eigenvalues --- 0.54080 0.553881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59178 -0.09316 -0.01575 -0.01036 -0.09327 R6 R7 R8 R9 R10 1 -0.01722 -0.00953 0.10200 0.00072 0.10240 R11 R12 R13 R14 R15 1 0.00257 -0.41079 0.01420 0.00864 -0.15166 R16 R17 R18 R19 R20 1 0.00605 -0.15343 0.00882 -0.00017 -0.00327 R21 R22 R23 R24 R25 1 -0.00022 -0.00075 0.00033 0.00005 -0.00684 R26 R27 R28 R29 R30 1 0.00001 0.00035 -0.00089 -0.00071 -0.00093 R31 R32 R33 R34 R35 1 -0.00169 0.00030 -0.00015 -0.00274 0.01185 A1 A2 A3 A4 A5 1 0.07305 0.06154 0.00118 0.07215 0.06057 A6 A7 A8 A9 A10 1 0.00123 0.01567 0.00420 -0.01104 0.01853 A11 A12 A13 A14 A15 1 -0.00116 -0.01283 -0.03336 -0.03333 -0.03966 A16 A17 A18 A19 A20 1 -0.03621 -0.02991 -0.03946 0.00205 0.00599 A21 A22 A23 A24 A25 1 -0.00523 0.01278 -0.01750 0.00225 0.01111 A26 A27 A28 A29 A30 1 -0.01357 0.00727 -0.00309 -0.00078 -0.00173 A31 A32 A33 A34 A35 1 0.01757 -0.00534 0.00429 -0.00021 -0.01591 A36 A37 A38 A39 A40 1 -0.00098 0.01240 -0.00270 -0.00187 -0.01991 A41 A42 A43 A44 A45 1 0.00931 0.00137 -0.00396 0.01771 -0.01493 A46 A47 A48 A49 A50 1 0.00853 -0.00450 -0.00151 0.01399 0.00707 A51 A52 A53 A54 D1 1 -0.01008 -0.01592 0.00697 -0.00248 -0.18866 D2 D3 D4 D5 D6 1 -0.14791 0.09054 0.13129 0.19487 0.16561 D7 D8 D9 D10 D11 1 -0.08100 -0.11026 0.10261 -0.07691 0.06492 D12 D13 D14 D15 D16 1 -0.11459 -0.08122 -0.06236 -0.05890 -0.04199 D17 D18 D19 D20 D21 1 -0.02313 -0.01968 -0.07945 0.09182 -0.05272 D22 D23 D24 D25 D26 1 0.11855 0.05949 0.04172 0.04045 0.03056 D27 D28 D29 D30 D31 1 0.01279 0.01152 -0.06116 -0.06924 -0.06740 D32 D33 D34 D35 D36 1 0.11398 0.10589 0.10773 0.05635 0.06413 D37 D38 D39 D40 D41 1 0.06880 -0.11001 -0.10223 -0.09756 0.00680 D42 D43 D44 D45 D46 1 0.01122 0.01782 -0.00733 -0.00291 0.00369 D47 D48 D49 D50 D51 1 -0.00716 -0.00274 0.00387 0.03357 0.03808 D52 D53 D54 D55 D56 1 0.02620 0.02216 0.02666 0.01478 0.01739 D57 D58 D59 D60 D61 1 0.02190 0.01002 0.00687 -0.00958 -0.01005 D62 D63 D64 D65 D66 1 0.01239 -0.00406 -0.00453 0.01847 0.00202 D67 D68 D69 D70 D71 1 0.00156 -0.04502 -0.03645 -0.04606 -0.02233 D72 D73 D74 D75 D76 1 -0.01376 -0.02338 -0.02131 -0.01273 -0.02235 RFO step: Lambda0=1.332323154D-08 Lambda=-3.03358792D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01526260 RMS(Int)= 0.00016329 Iteration 2 RMS(Cart)= 0.00020105 RMS(Int)= 0.00002556 Iteration 3 RMS(Cart)= 0.00005032 RMS(Int)= 0.00002556 Iteration 4 RMS(Cart)= 0.00005124 RMS(Int)= 0.00002556 Iteration 5 RMS(Cart)= 0.00005222 RMS(Int)= 0.00002556 Iteration 6 RMS(Cart)= 0.00005326 RMS(Int)= 0.00002556 Iteration 7 RMS(Cart)= 0.00005436 RMS(Int)= 0.00002556 Iteration 8 RMS(Cart)= 0.00005552 RMS(Int)= 0.00002556 Iteration 9 RMS(Cart)= 0.00005677 RMS(Int)= 0.00002556 Iteration 10 RMS(Cart)= 0.00005811 RMS(Int)= 0.00002556 Iteration 11 RMS(Cart)= 0.00005955 RMS(Int)= 0.00002556 Iteration 12 RMS(Cart)= 0.00006111 RMS(Int)= 0.00002556 Iteration 13 RMS(Cart)= 0.00006280 RMS(Int)= 0.00002556 Iteration 14 RMS(Cart)= 0.00006464 RMS(Int)= 0.00002556 Iteration 15 RMS(Cart)= 0.00006665 RMS(Int)= 0.00002556 Iteration 16 RMS(Cart)= 0.00006888 RMS(Int)= 0.00002556 Iteration 17 RMS(Cart)= 0.00007135 RMS(Int)= 0.00002556 Iteration 18 RMS(Cart)= 0.00007413 RMS(Int)= 0.00002556 Iteration 19 RMS(Cart)= 0.00007727 RMS(Int)= 0.00002556 Iteration 20 RMS(Cart)= 0.00008086 RMS(Int)= 0.00002556 Iteration 21 RMS(Cart)= 0.00008503 RMS(Int)= 0.00002556 Iteration 22 RMS(Cart)= 0.00008994 RMS(Int)= 0.00002556 Iteration 23 RMS(Cart)= 0.00009586 RMS(Int)= 0.00002556 Iteration 24 RMS(Cart)= 0.00010318 RMS(Int)= 0.00002556 Iteration 25 RMS(Cart)= 0.00011252 RMS(Int)= 0.00002556 Iteration 26 RMS(Cart)= 0.00012505 RMS(Int)= 0.00002556 Iteration 27 RMS(Cart)= 0.00014299 RMS(Int)= 0.00002556 Iteration 28 RMS(Cart)= 0.00017154 RMS(Int)= 0.00002556 Iteration 29 RMS(Cart)= 0.00022524 RMS(Int)= 0.00002556 Iteration 30 RMS(Cart)= 0.00033267 RMS(Int)= 0.00002556 Iteration 31 RMS(Cart)= 0.00005086 RMS(Int)= 0.00002556 Iteration 32 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56058 0.00004 0.00000 0.01605 0.01605 4.57663 R2 2.59945 0.00001 0.00000 -0.00040 -0.00040 2.59905 R3 2.53765 -0.00002 0.00000 0.00020 0.00020 2.53785 R4 2.54233 -0.00023 0.00000 -0.00067 -0.00067 2.54166 R5 2.59857 -0.00003 0.00000 -0.00035 -0.00035 2.59821 R6 2.54025 -0.00013 0.00000 -0.00042 -0.00042 2.53983 R7 2.54346 -0.00037 0.00000 -0.00102 -0.00102 2.54245 R8 2.65839 0.00000 0.00000 -0.00010 -0.00007 2.65832 R9 2.86706 -0.00012 0.00000 0.00008 0.00010 2.86716 R10 2.65844 0.00003 0.00000 -0.00085 -0.00085 2.65759 R11 2.87368 -0.00002 0.00000 -0.00007 -0.00007 2.87361 R12 4.28744 0.00003 0.00000 0.01569 0.01569 4.30314 R13 2.87534 -0.00003 0.00000 0.00040 0.00040 2.87574 R14 2.04942 -0.00005 0.00000 -0.00037 -0.00037 2.04904 R15 4.72618 0.00004 0.00000 0.01362 0.01362 4.73980 R16 2.86468 0.00006 0.00000 -0.00043 -0.00042 2.86425 R17 4.68832 0.00000 0.00000 0.00769 0.00769 4.69600 R18 2.05048 -0.00012 0.00000 -0.00041 -0.00041 2.05006 R19 2.92605 -0.00013 0.00000 -0.00202 -0.00204 2.92402 R20 2.07496 -0.00007 0.00000 -0.00018 -0.00018 2.07478 R21 2.06756 -0.00006 0.00000 -0.00031 -0.00031 2.06725 R22 2.93930 -0.00010 0.00000 -0.00124 -0.00127 2.93803 R23 2.07054 -0.00029 0.00000 -0.00054 -0.00054 2.07000 R24 2.06830 -0.00018 0.00000 -0.00041 -0.00041 2.06789 R25 2.07240 -0.00038 0.00000 -0.00084 -0.00084 2.07156 R26 2.07310 -0.00026 0.00000 -0.00104 -0.00104 2.07206 R27 2.92551 0.00002 0.00000 0.00088 0.00088 2.92639 R28 2.07749 -0.00010 0.00000 -0.00056 -0.00056 2.07693 R29 2.06780 -0.00006 0.00000 -0.00009 -0.00009 2.06771 R30 2.92250 -0.00008 0.00000 0.00010 0.00009 2.92260 R31 2.07116 -0.00019 0.00000 -0.00065 -0.00065 2.07051 R32 2.06725 -0.00015 0.00000 -0.00045 -0.00045 2.06680 R33 2.07991 -0.00013 0.00000 -0.00039 -0.00039 2.07952 R34 2.07008 -0.00007 0.00000 -0.00001 -0.00001 2.07007 R35 4.71872 0.00026 0.00000 0.01894 0.01894 4.73766 A1 2.12510 -0.00005 0.00000 -0.00002 -0.00002 2.12508 A2 2.11732 0.00004 0.00000 0.00128 0.00128 2.11859 A3 1.91111 -0.00002 0.00000 0.00005 0.00005 1.91116 A4 2.12763 -0.00001 0.00000 0.00053 0.00053 2.12816 A5 2.11704 -0.00010 0.00000 0.00039 0.00039 2.11743 A6 1.90892 0.00009 0.00000 0.00085 0.00085 1.90976 A7 2.17233 0.00002 0.00000 0.00146 0.00147 2.17380 A8 2.15542 -0.00002 0.00000 0.00192 0.00193 2.15735 A9 1.92695 0.00000 0.00000 -0.00119 -0.00126 1.92569 A10 2.16963 0.00002 0.00000 0.00101 0.00102 2.17065 A11 2.15944 -0.00002 0.00000 -0.00100 -0.00100 2.15844 A12 1.93950 0.00000 0.00000 0.00027 0.00027 1.93977 A13 1.90680 -0.00005 0.00000 -0.00064 -0.00073 1.90608 A14 2.11170 0.00000 0.00000 0.00103 0.00105 2.11275 A15 2.09585 0.00004 0.00000 0.00290 0.00293 2.09878 A16 1.88964 -0.00002 0.00000 0.00111 0.00110 1.89074 A17 2.11102 0.00003 0.00000 0.00181 0.00181 2.11283 A18 2.10256 -0.00001 0.00000 0.00081 0.00080 2.10336 A19 1.78732 0.00002 0.00000 -0.00384 -0.00395 1.78337 A20 1.93819 -0.00001 0.00000 0.00045 0.00047 1.93866 A21 1.96034 -0.00001 0.00000 0.00174 0.00178 1.96212 A22 1.94464 0.00000 0.00000 -0.00100 -0.00098 1.94365 A23 1.97162 -0.00002 0.00000 0.00108 0.00112 1.97275 A24 1.86354 0.00002 0.00000 0.00143 0.00141 1.86495 A25 1.84665 0.00001 0.00000 -0.00313 -0.00330 1.84336 A26 1.90672 0.00000 0.00000 -0.00211 -0.00208 1.90464 A27 1.96151 0.00003 0.00000 0.00323 0.00329 1.96480 A28 1.91166 -0.00002 0.00000 -0.00174 -0.00171 1.90995 A29 1.96661 -0.00002 0.00000 0.00194 0.00200 1.96862 A30 1.87034 0.00000 0.00000 0.00154 0.00152 1.87186 A31 1.82917 0.00002 0.00000 -0.00237 -0.00252 1.82665 A32 1.96259 -0.00002 0.00000 -0.00201 -0.00198 1.96062 A33 1.93333 0.00002 0.00000 0.00383 0.00388 1.93721 A34 1.94796 -0.00003 0.00000 -0.00237 -0.00234 1.94562 A35 1.94822 0.00001 0.00000 0.00240 0.00244 1.95066 A36 1.84519 0.00000 0.00000 0.00064 0.00062 1.84582 A37 1.80875 0.00000 0.00000 0.00053 0.00052 1.80927 A38 1.89454 0.00001 0.00000 0.00151 0.00151 1.89604 A39 1.98754 -0.00002 0.00000 -0.00197 -0.00196 1.98558 A40 1.93842 -0.00001 0.00000 0.00127 0.00127 1.93969 A41 1.97857 0.00002 0.00000 -0.00112 -0.00112 1.97745 A42 1.85627 0.00000 0.00000 -0.00004 -0.00004 1.85622 A43 1.82937 0.00002 0.00000 0.00144 0.00143 1.83080 A44 1.91675 0.00001 0.00000 0.00038 0.00038 1.91713 A45 1.96406 -0.00002 0.00000 -0.00088 -0.00087 1.96319 A46 1.91241 -0.00002 0.00000 0.00016 0.00016 1.91257 A47 1.96981 -0.00001 0.00000 -0.00101 -0.00100 1.96881 A48 1.87143 0.00001 0.00000 -0.00004 -0.00004 1.87139 A49 1.80584 0.00001 0.00000 0.00077 0.00077 1.80661 A50 1.90748 0.00000 0.00000 0.00033 0.00033 1.90781 A51 1.98973 0.00002 0.00000 -0.00005 -0.00005 1.98968 A52 1.93535 -0.00001 0.00000 -0.00009 -0.00009 1.93526 A53 1.97408 -0.00002 0.00000 -0.00055 -0.00054 1.97353 A54 1.85240 0.00000 0.00000 -0.00037 -0.00037 1.85203 D1 0.61746 0.00002 0.00000 -0.00512 -0.00512 0.61233 D2 -2.80296 0.00005 0.00000 0.00520 0.00520 -2.79776 D3 -3.10483 -0.00003 0.00000 -0.00242 -0.00242 -3.10726 D4 -0.24207 0.00000 0.00000 0.00790 0.00790 -0.23416 D5 -0.60243 0.00004 0.00000 0.00777 0.00777 -0.59466 D6 2.73843 0.00003 0.00000 0.00581 0.00581 2.74424 D7 3.12044 0.00006 0.00000 0.00388 0.00388 3.12432 D8 0.17811 0.00004 0.00000 0.00192 0.00192 0.18003 D9 -3.08491 0.00005 0.00000 0.00231 0.00231 -3.08260 D10 -0.53653 0.00004 0.00000 0.00839 0.00838 -0.52815 D11 0.30409 0.00003 0.00000 -0.00722 -0.00723 0.29686 D12 2.85247 0.00002 0.00000 -0.00114 -0.00116 2.85131 D13 2.91794 -0.00005 0.00000 -0.02203 -0.02202 2.89592 D14 -1.28771 -0.00004 0.00000 -0.02515 -0.02516 -1.31288 D15 0.79775 -0.00003 0.00000 -0.02184 -0.02183 0.77592 D16 -0.46819 -0.00002 0.00000 -0.01268 -0.01266 -0.48085 D17 1.60934 -0.00001 0.00000 -0.01580 -0.01581 1.59353 D18 -2.58838 0.00000 0.00000 -0.01249 -0.01247 -2.60085 D19 3.08938 -0.00002 0.00000 -0.00345 -0.00345 3.08593 D20 0.55611 -0.00002 0.00000 -0.00925 -0.00926 0.54685 D21 -0.22963 -0.00001 0.00000 -0.00185 -0.00185 -0.23148 D22 -2.76291 -0.00001 0.00000 -0.00765 -0.00766 -2.77056 D23 2.86440 0.00004 0.00000 0.00825 0.00824 2.87264 D24 -1.35704 0.00004 0.00000 0.01066 0.01066 -1.34638 D25 0.70688 0.00004 0.00000 0.01042 0.01042 0.71730 D26 -0.10100 0.00003 0.00000 0.00641 0.00641 -0.09459 D27 1.96074 0.00002 0.00000 0.00883 0.00883 1.96958 D28 -2.25852 0.00002 0.00000 0.00859 0.00859 -2.24993 D29 -0.00591 -0.00003 0.00000 0.02385 0.02384 0.01793 D30 -2.12513 0.00001 0.00000 0.02940 0.02941 -2.09572 D31 2.09766 0.00001 0.00000 0.02733 0.02731 2.12496 D32 -2.56055 0.00000 0.00000 0.01857 0.01856 -2.54199 D33 1.60341 0.00003 0.00000 0.02412 0.02413 1.62754 D34 -0.45699 0.00003 0.00000 0.02204 0.02203 -0.43496 D35 0.46235 0.00000 0.00000 -0.00358 -0.00358 0.45877 D36 -1.60027 0.00001 0.00000 -0.00402 -0.00402 -1.60430 D37 2.61356 -0.00001 0.00000 -0.00375 -0.00375 2.60981 D38 2.99911 0.00002 0.00000 0.00261 0.00260 3.00172 D39 0.93649 0.00003 0.00000 0.00216 0.00216 0.93865 D40 -1.13286 0.00001 0.00000 0.00243 0.00243 -1.13043 D41 0.44115 0.00001 0.00000 0.02686 0.02685 0.46800 D42 -1.61536 0.00003 0.00000 0.03167 0.03167 -1.58369 D43 2.59427 0.00001 0.00000 0.02912 0.02910 2.62337 D44 -1.63184 0.00000 0.00000 0.02898 0.02899 -1.60285 D45 2.59484 0.00003 0.00000 0.03379 0.03381 2.62865 D46 0.52128 0.00001 0.00000 0.03124 0.03124 0.55252 D47 2.55359 0.00000 0.00000 0.02710 0.02708 2.58067 D48 0.49707 0.00002 0.00000 0.03190 0.03191 0.52898 D49 -1.57648 0.00000 0.00000 0.02936 0.02933 -1.54714 D50 -0.28042 0.00002 0.00000 -0.03119 -0.03119 -0.31160 D51 1.84840 -0.00001 0.00000 -0.03645 -0.03646 1.81194 D52 -2.37407 -0.00002 0.00000 -0.03562 -0.03561 -2.40968 D53 1.77279 0.00000 0.00000 -0.03627 -0.03628 1.73651 D54 -2.38158 -0.00003 0.00000 -0.04153 -0.04155 -2.42313 D55 -0.32087 -0.00003 0.00000 -0.04070 -0.04070 -0.36157 D56 -2.43031 -0.00001 0.00000 -0.03426 -0.03424 -2.46455 D57 -0.30150 -0.00005 0.00000 -0.03952 -0.03951 -0.34101 D58 1.75921 -0.00005 0.00000 -0.03869 -0.03866 1.72055 D59 0.37955 -0.00001 0.00000 -0.00831 -0.00831 0.37124 D60 -1.67340 0.00000 0.00000 -0.00947 -0.00947 -1.68287 D61 2.52652 -0.00002 0.00000 -0.00911 -0.00911 2.51741 D62 -1.65151 -0.00002 0.00000 -0.01095 -0.01095 -1.66246 D63 2.57872 -0.00001 0.00000 -0.01211 -0.01211 2.56662 D64 0.49546 -0.00002 0.00000 -0.01174 -0.01174 0.48371 D65 2.54293 -0.00003 0.00000 -0.01103 -0.01103 2.53190 D66 0.48998 -0.00002 0.00000 -0.01219 -0.01219 0.47779 D67 -1.59329 -0.00003 0.00000 -0.01183 -0.01183 -1.60511 D68 -0.51119 0.00001 0.00000 0.00753 0.00753 -0.50366 D69 1.53196 0.00001 0.00000 0.00829 0.00829 1.54025 D70 -2.67269 -0.00001 0.00000 0.00738 0.00738 -2.66530 D71 1.54472 0.00002 0.00000 0.00883 0.00883 1.55355 D72 -2.69532 0.00003 0.00000 0.00960 0.00959 -2.68573 D73 -0.61678 0.00000 0.00000 0.00868 0.00868 -0.60810 D74 -2.65444 0.00002 0.00000 0.00824 0.00824 -2.64620 D75 -0.61130 0.00002 0.00000 0.00900 0.00900 -0.60230 D76 1.46725 0.00000 0.00000 0.00809 0.00809 1.47534 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.106812 0.001800 NO RMS Displacement 0.015525 0.001200 NO Predicted change in Energy=-1.562196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002189 -0.019304 0.009011 2 6 0 -0.006489 0.013130 2.430625 3 6 0 1.351575 -0.015836 -0.256992 4 6 0 1.343405 0.016985 2.691708 5 6 0 2.225848 1.037546 0.066883 6 6 0 2.216316 1.063310 2.343839 7 6 0 2.138402 -1.260153 -0.623852 8 6 0 3.459997 -0.663355 -1.163692 9 6 0 3.617017 0.712829 -0.457529 10 6 0 2.113867 -1.205293 3.165836 11 6 0 3.594673 -0.818545 2.929752 12 6 0 3.597333 0.726873 2.870090 13 9 0 -0.733348 1.102628 -0.052840 14 9 0 -0.738310 1.140199 2.453936 15 9 0 -0.782224 -1.031138 2.773920 16 9 0 -0.768786 -1.078911 -0.294006 17 1 0 3.369540 -0.510126 -2.244541 18 1 0 2.314777 -1.890047 0.257948 19 1 0 1.617848 -1.881491 -1.358472 20 1 0 1.878396 2.064305 0.094587 21 1 0 4.364556 0.670095 0.343135 22 1 0 3.966504 1.487687 -1.150160 23 1 0 4.316921 -1.323960 -1.000199 24 1 0 3.936545 -1.223651 1.970848 25 1 0 4.258712 -1.214033 3.703591 26 1 0 1.909352 -1.356373 4.235084 27 1 0 1.823155 -2.132354 2.662565 28 1 0 3.718706 1.158006 3.875251 29 1 0 4.415645 1.131759 2.264774 30 1 0 1.873337 2.092111 2.315144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.421847 0.000000 3 C 1.375359 3.011390 0.000000 4 C 2.999506 1.374916 2.948894 0.000000 5 C 2.462710 3.408818 1.406721 2.951264 0.000000 6 C 3.394971 2.459934 2.945617 1.406336 2.277122 7 C 2.550220 3.943557 1.517236 3.640884 2.400871 8 C 3.707622 5.039174 2.384706 4.450497 2.435262 9 C 3.717614 4.686236 2.388178 3.946036 1.521775 10 C 3.978856 2.553625 3.702925 1.520649 3.827059 11 C 4.698452 3.729502 3.978840 2.413086 3.676245 12 C 4.654848 3.700013 3.920930 2.369801 3.136154 13 F 1.342972 2.807655 2.374773 3.608887 2.962332 14 F 2.805431 1.344020 3.612917 2.377327 3.807203 15 F 3.046939 1.345404 3.843224 2.371418 4.544888 16 F 1.344987 3.032700 2.372220 3.817961 3.684761 17 H 4.081477 5.790385 2.875213 5.361867 3.007657 18 H 2.984914 3.705521 2.169236 3.240913 2.935169 19 H 2.819238 4.537105 2.182848 4.481460 3.304857 20 H 2.805156 3.635545 2.174428 3.350040 1.084308 21 H 4.429126 4.888278 3.147810 3.881971 2.187558 22 H 4.396645 5.548065 3.145820 4.878889 2.171107 23 H 4.619257 5.678930 3.325179 4.926469 3.329859 24 H 4.558334 4.157949 3.619966 2.963644 3.415345 25 H 5.761535 4.617176 5.057009 3.322398 4.735799 26 H 4.825424 2.966826 4.720901 2.142059 4.817148 27 H 3.849967 2.829222 3.636736 2.202422 4.116794 28 H 5.490571 4.156293 4.904758 2.888730 4.092286 29 H 5.088419 4.564440 4.130957 3.296006 3.104000 30 H 3.643832 2.805218 3.366239 2.174576 2.508196 6 7 8 9 10 6 C 0.000000 7 C 3.769846 0.000000 8 C 4.102546 1.547323 0.000000 9 C 3.151580 2.471158 1.554736 0.000000 10 C 2.415105 3.790165 4.566243 4.366626 0.000000 11 C 2.405107 3.865727 4.098598 3.717429 1.548579 12 C 1.515697 4.276024 4.268839 3.327706 2.453855 13 F 3.800807 3.762411 4.683677 4.386501 4.877808 14 F 2.957676 4.848705 5.828020 5.256248 3.760725 15 F 3.682788 4.486353 5.799697 5.730358 2.927674 16 F 4.523071 2.931447 4.337238 4.740499 4.505127 17 H 4.985866 2.169072 1.095398 2.179513 5.597513 18 H 3.617036 1.097929 2.199400 2.997115 2.994171 19 H 4.768346 1.093940 2.217050 3.396892 4.601374 20 H 2.485018 3.411125 3.394827 2.270269 4.492025 21 H 2.961819 3.101078 2.206092 1.096222 4.068209 22 H 3.930812 3.342092 2.209913 1.096487 5.414077 23 H 4.614562 2.211708 1.094280 2.221006 4.714167 24 H 2.885914 3.157074 3.219685 3.122349 2.179561 25 H 3.347626 4.819191 4.963026 4.630279 2.211247 26 H 3.086405 4.865283 5.659642 5.405398 1.099065 27 H 3.235495 3.414770 4.413326 4.587809 1.094183 28 H 2.147409 5.346661 5.364255 4.356777 2.943461 29 H 2.201814 4.387624 3.986236 2.867794 3.401751 30 H 1.084846 4.466053 4.713001 3.553948 3.413855 11 12 13 14 15 11 C 0.000000 12 C 1.546571 0.000000 13 F 5.596296 5.238274 0.000000 14 F 4.778893 4.375137 2.507062 0.000000 15 F 4.384827 4.720210 3.542022 2.195228 0.000000 16 F 5.431407 5.686418 2.195115 3.532218 3.068328 17 H 5.188364 5.267021 4.923233 6.455516 6.534030 18 H 3.150363 3.913630 4.282962 4.829709 4.081575 19 H 4.840099 5.348145 4.017184 5.405233 4.853875 20 H 4.392561 3.528014 2.787071 3.642478 4.882570 21 H 3.082103 2.641468 5.131521 5.542177 5.940729 22 H 4.701345 4.108227 4.841590 5.936795 6.655322 23 H 4.027605 4.438790 5.682520 6.599885 6.350669 24 H 1.095666 2.174453 5.595962 5.260744 4.790487 25 H 1.093702 2.213428 6.663209 5.663415 5.129208 26 H 2.198512 3.008721 5.605073 4.051602 3.079831 27 H 2.221656 3.371343 4.937028 4.161038 2.830738 28 H 2.194563 1.100435 5.937487 4.678189 5.124808 29 H 2.218079 1.095433 5.646620 5.157432 5.652893 30 H 3.436955 2.268040 3.658037 2.783182 4.125187 16 17 18 19 20 16 F 0.000000 17 H 4.610189 0.000000 18 H 3.235885 3.046171 0.000000 19 H 2.733723 2.394617 1.760283 0.000000 20 H 4.127757 3.784538 3.981710 4.212905 0.000000 21 H 5.460418 3.013146 3.280728 4.117094 2.861222 22 H 5.453750 2.354845 4.014979 4.112292 2.498415 23 H 5.140347 1.763021 2.431454 2.779244 4.315704 24 H 5.224045 4.312785 2.451171 4.110168 4.308942 25 H 6.424544 6.055277 4.013518 5.748403 5.425708 26 H 5.268972 6.695806 4.033210 5.625708 5.370820 27 H 4.070530 5.394684 2.466290 4.034082 4.920315 28 H 6.521050 6.352672 4.934220 6.406560 4.301342 29 H 6.189729 4.911624 4.191933 5.480443 3.466553 30 H 4.883017 5.459028 4.503832 5.417586 2.220736 21 22 23 24 25 21 H 0.000000 22 H 1.748380 0.000000 23 H 2.404802 2.837365 0.000000 24 H 2.533558 4.134361 2.996976 0.000000 25 H 3.854063 5.562695 4.705434 1.762465 0.000000 26 H 5.028108 6.428173 5.762432 3.042021 2.412931 27 H 4.437589 5.677632 4.504243 2.402213 2.803387 28 H 3.623676 5.042306 5.503457 3.057204 2.438780 29 H 1.976978 3.462685 4.086606 2.421546 2.756368 30 H 3.480966 4.093288 5.350901 3.920414 4.306784 26 27 28 29 30 26 H 0.000000 27 H 1.755674 0.000000 28 H 3.118548 3.986250 0.000000 29 H 4.044061 4.187323 1.755007 0.000000 30 H 3.947089 4.239024 2.590729 2.718114 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.168599 -1.397097 0.008685 2 6 0 1.601872 0.985661 0.017854 3 6 0 -0.206333 -1.422382 0.031776 4 6 0 0.318790 1.479377 0.036298 5 6 0 -0.995359 -0.942680 1.092996 6 6 0 -0.586686 1.297466 1.096867 7 6 0 -1.062775 -1.654559 -1.198917 8 6 0 -2.449938 -1.950036 -0.580305 9 6 0 -2.461337 -1.217400 0.790942 10 6 0 -0.373889 2.072430 -1.180606 11 6 0 -1.867535 2.102397 -0.772906 12 6 0 -1.858759 2.055244 0.772922 13 9 0 1.897710 -1.578867 1.121757 14 9 0 2.342316 0.888419 1.135295 15 9 0 2.410912 1.180120 -1.039384 16 9 0 1.859502 -1.838199 -1.057650 17 1 0 -2.548090 -3.028873 -0.417907 18 1 0 -1.090817 -0.760049 -1.834930 19 1 0 -0.687816 -2.473513 -1.819744 20 1 0 -0.633947 -0.968933 2.114962 21 1 0 -3.057565 -0.298411 0.750021 22 1 0 -2.915779 -1.832442 1.576748 23 1 0 -3.274216 -1.643601 -1.231544 24 1 0 -2.377813 1.215390 -1.164466 25 1 0 -2.391249 2.977801 -1.167337 26 1 0 0.012640 3.088148 -1.344478 27 1 0 -0.188983 1.519331 -2.106418 28 1 0 -1.796041 3.069192 1.195927 29 1 0 -2.764658 1.605694 1.193902 30 1 0 -0.239529 1.216487 2.121472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6387288 0.5470733 0.3910213 Standard basis: 6-31+G(d,p) (6D, 7F) There are 374 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 374 basis functions, 610 primitive gaussians, 374 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1240.3029499927 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 374 RedAO= T NBF= 374 NBsUse= 374 1.00D-06 NBFU= 374 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 4.38D-02 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. SCF Done: E(RB+HF-LYP) = -865.011772457 A.U. after 12 cycles Convg = 0.3947D-08 -V/T = 2.0088 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063457 0.000125045 0.000051762 2 6 0.000034024 -0.000155174 0.000066282 3 6 -0.000119098 -0.000002274 -0.000005037 4 6 -0.000076550 0.000045027 0.000068042 5 6 0.000036744 -0.000068027 0.000058894 6 6 -0.000016225 0.000013754 -0.000045159 7 6 -0.000070571 -0.000016962 -0.000056152 8 6 0.000022416 0.000025817 0.000029099 9 6 -0.000043819 -0.000034297 -0.000045571 10 6 0.000030287 -0.000010223 -0.000007098 11 6 0.000040217 0.000016399 0.000013810 12 6 0.000024737 0.000020850 -0.000006952 13 9 -0.000023121 0.000007832 -0.000132033 14 9 0.000102887 -0.000198658 -0.000150617 15 9 0.000076751 0.000039579 0.000001901 16 9 0.000053753 0.000110532 0.000001221 17 1 0.000003016 -0.000005724 0.000006366 18 1 -0.000024112 0.000013509 -0.000012374 19 1 -0.000034608 0.000015642 -0.000014827 20 1 -0.000009534 0.000004590 0.000006689 21 1 -0.000023258 -0.000063535 0.000065011 22 1 -0.000020059 -0.000015417 0.000000816 23 1 -0.000024900 -0.000014195 0.000063607 24 1 0.000033075 0.000031233 0.000003010 25 1 0.000037429 0.000032915 0.000009691 26 1 0.000034516 0.000010084 -0.000007587 27 1 0.000049792 -0.000001665 -0.000023933 28 1 -0.000006694 0.000022018 0.000017426 29 1 -0.000006162 0.000042178 0.000032362 30 1 -0.000017475 0.000009148 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198658 RMS 0.000053149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172308 RMS 0.000044778 Search for a saddle point. Step number 3 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03258 0.00079 0.00307 0.00604 0.00775 Eigenvalues --- 0.01049 0.01374 0.01465 0.01656 0.02005 Eigenvalues --- 0.02142 0.02676 0.02885 0.03307 0.04044 Eigenvalues --- 0.04085 0.04190 0.04343 0.04401 0.04534 Eigenvalues --- 0.04557 0.04719 0.05248 0.05485 0.05584 Eigenvalues --- 0.05801 0.06218 0.06262 0.06659 0.06841 Eigenvalues --- 0.07070 0.07094 0.07531 0.07725 0.09087 Eigenvalues --- 0.09119 0.09312 0.09405 0.09818 0.10018 Eigenvalues --- 0.10221 0.14872 0.17065 0.17153 0.18533 Eigenvalues --- 0.19880 0.20783 0.21905 0.22426 0.22477 Eigenvalues --- 0.23394 0.24091 0.24724 0.25022 0.25655 Eigenvalues --- 0.26017 0.28752 0.29178 0.29739 0.30267 Eigenvalues --- 0.32039 0.32385 0.32538 0.32880 0.33265 Eigenvalues --- 0.33343 0.33662 0.33809 0.33914 0.33928 Eigenvalues --- 0.34222 0.34264 0.35742 0.37220 0.38088 Eigenvalues --- 0.38647 0.40364 0.41916 0.44253 0.45754 Eigenvalues --- 0.54089 0.553881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59226 -0.09313 -0.01567 -0.01028 -0.09319 R6 R7 R8 R9 R10 1 -0.01710 -0.00943 0.10197 0.00057 0.10225 R11 R12 R13 R14 R15 1 0.00256 -0.41014 0.01441 0.00864 -0.15126 R16 R17 R18 R19 R20 1 0.00595 -0.15357 0.00882 -0.00034 -0.00326 R21 R22 R23 R24 R25 1 -0.00022 -0.00059 0.00034 0.00005 -0.00686 R26 R27 R28 R29 R30 1 -0.00002 0.00047 -0.00090 -0.00072 -0.00087 R31 R32 R33 R34 R35 1 -0.00170 0.00030 -0.00016 -0.00272 0.01324 A1 A2 A3 A4 A5 1 0.07280 0.06143 0.00090 0.07188 0.06024 A6 A7 A8 A9 A10 1 0.00086 0.01564 0.00403 -0.01110 0.01856 A11 A12 A13 A14 A15 1 -0.00104 -0.01297 -0.03294 -0.03294 -0.03937 A16 A17 A18 A19 A20 1 -0.03594 -0.02939 -0.03893 0.00195 0.00607 A21 A22 A23 A24 A25 1 -0.00528 0.01277 -0.01744 0.00228 0.01113 A26 A27 A28 A29 A30 1 -0.01363 0.00727 -0.00324 -0.00070 -0.00165 A31 A32 A33 A34 A35 1 0.01780 -0.00530 0.00421 -0.00039 -0.01588 A36 A37 A38 A39 A40 1 -0.00099 0.01245 -0.00266 -0.00188 -0.01985 A41 A42 A43 A44 A45 1 0.00928 0.00131 -0.00378 0.01772 -0.01502 A46 A47 A48 A49 A50 1 0.00850 -0.00460 -0.00150 0.01399 0.00704 A51 A52 A53 A54 D1 1 -0.01006 -0.01584 0.00691 -0.00249 -0.18931 D2 D3 D4 D5 D6 1 -0.14798 0.09025 0.13158 0.19498 0.16536 D7 D8 D9 D10 D11 1 -0.08102 -0.11064 0.10272 -0.07675 0.06465 D12 D13 D14 D15 D16 1 -0.11481 -0.08200 -0.06324 -0.05970 -0.04244 D17 D18 D19 D20 D21 1 -0.02369 -0.02015 -0.08013 0.09107 -0.05304 D22 D23 D24 D25 D26 1 0.11816 0.06030 0.04265 0.04133 0.03108 D27 D28 D29 D30 D31 1 0.01343 0.01211 -0.06019 -0.06814 -0.06623 D32 D33 D34 D35 D36 1 0.11510 0.10715 0.10906 0.05629 0.06399 D37 D38 D39 D40 D41 1 0.06868 -0.10991 -0.10222 -0.09753 0.00812 D42 D43 D44 D45 D46 1 0.01270 0.01930 -0.00593 -0.00135 0.00525 D47 D48 D49 D50 D51 1 -0.00584 -0.00127 0.00533 0.03175 0.03624 D52 D53 D54 D55 D56 1 0.02426 0.02021 0.02470 0.01272 0.01548 D57 D58 D59 D60 D61 1 0.01997 0.00799 0.00628 -0.01028 -0.01068 D62 D63 D64 D65 D66 1 0.01172 -0.00484 -0.00525 0.01783 0.00127 D67 D68 D69 D70 D71 1 0.00087 -0.04452 -0.03596 -0.04556 -0.02170 D72 D73 D74 D75 D76 1 -0.01314 -0.02274 -0.02076 -0.01220 -0.02180 RFO step: Lambda0=7.864145104D-08 Lambda=-2.66936429D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255169 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000070 SLEqS1 Cycle: 901 Max:0.700932E-14 RMS:0.309538E-14 Conv:0.555772E-16 SLEqS1 Cycle: 901 Max:0.138767E-10 RMS:0.576200E-11 Conv:0.555772E-16 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57663 0.00006 0.00000 -0.00184 -0.00184 4.57479 R2 2.59905 -0.00003 0.00000 0.00012 0.00012 2.59917 R3 2.53785 -0.00002 0.00000 -0.00010 -0.00010 2.53775 R4 2.54166 -0.00011 0.00000 -0.00008 -0.00008 2.54158 R5 2.59821 -0.00014 0.00000 0.00000 0.00000 2.59821 R6 2.53983 -0.00017 0.00000 -0.00017 -0.00017 2.53966 R7 2.54245 -0.00009 0.00000 -0.00019 -0.00019 2.54226 R8 2.65832 -0.00008 0.00000 -0.00020 -0.00020 2.65811 R9 2.86716 0.00005 0.00000 0.00000 0.00000 2.86716 R10 2.65759 0.00003 0.00000 0.00003 0.00003 2.65762 R11 2.87361 -0.00005 0.00000 0.00000 0.00000 2.87361 R12 4.30314 -0.00003 0.00000 -0.00113 -0.00113 4.30200 R13 2.87574 -0.00007 0.00000 -0.00023 -0.00023 2.87550 R14 2.04904 -0.00003 0.00000 0.00005 0.00005 2.04909 R15 4.73980 -0.00013 0.00000 -0.00132 -0.00132 4.73849 R16 2.86425 0.00004 0.00000 0.00010 0.00010 2.86435 R17 4.69600 0.00009 0.00000 -0.00071 -0.00071 4.69529 R18 2.05006 0.00007 0.00000 0.00003 0.00003 2.05009 R19 2.92402 0.00005 0.00000 0.00038 0.00038 2.92440 R20 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07475 R21 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R22 2.93803 -0.00010 0.00000 -0.00007 -0.00007 2.93796 R23 2.07000 0.00000 0.00000 -0.00004 -0.00004 2.06996 R24 2.06789 0.00000 0.00000 -0.00001 -0.00001 2.06787 R25 2.07156 0.00003 0.00000 0.00003 0.00003 2.07159 R26 2.07206 0.00001 0.00000 0.00005 0.00005 2.07211 R27 2.92639 -0.00001 0.00000 -0.00012 -0.00012 2.92627 R28 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 R29 2.06771 0.00001 0.00000 0.00000 0.00000 2.06771 R30 2.92260 0.00002 0.00000 -0.00003 -0.00003 2.92257 R31 2.07051 0.00001 0.00000 0.00001 0.00001 2.07052 R32 2.06680 0.00000 0.00000 0.00000 0.00000 2.06679 R33 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 R34 2.07007 -0.00001 0.00000 -0.00006 -0.00006 2.07001 R35 4.73766 -0.00001 0.00000 -0.00141 -0.00141 4.73625 A1 2.12508 0.00001 0.00000 -0.00007 -0.00007 2.12501 A2 2.11859 -0.00007 0.00000 -0.00056 -0.00056 2.11803 A3 1.91116 0.00001 0.00000 -0.00012 -0.00012 1.91104 A4 2.12816 0.00002 0.00000 -0.00020 -0.00020 2.12795 A5 2.11743 0.00001 0.00000 -0.00010 -0.00010 2.11733 A6 1.90976 -0.00001 0.00000 -0.00007 -0.00007 1.90969 A7 2.17380 -0.00006 0.00000 -0.00015 -0.00015 2.17365 A8 2.15735 0.00013 0.00000 -0.00022 -0.00022 2.15713 A9 1.92569 -0.00007 0.00000 0.00017 0.00017 1.92586 A10 2.17065 0.00008 0.00000 0.00000 0.00000 2.17064 A11 2.15844 -0.00012 0.00000 -0.00016 -0.00016 2.15827 A12 1.93977 0.00004 0.00000 -0.00002 -0.00002 1.93975 A13 1.90608 0.00007 0.00000 0.00025 0.00025 1.90633 A14 2.11275 -0.00004 0.00000 -0.00015 -0.00015 2.11260 A15 2.09878 -0.00001 0.00000 -0.00025 -0.00025 2.09853 A16 1.89074 -0.00005 0.00000 -0.00013 -0.00013 1.89061 A17 2.11283 0.00002 0.00000 -0.00006 -0.00006 2.11276 A18 2.10336 0.00001 0.00000 0.00006 0.00006 2.10343 A19 1.78337 0.00001 0.00000 0.00071 0.00071 1.78408 A20 1.93866 0.00000 0.00000 -0.00012 -0.00012 1.93854 A21 1.96212 0.00001 0.00000 -0.00027 -0.00027 1.96186 A22 1.94365 -0.00004 0.00000 -0.00022 -0.00022 1.94344 A23 1.97275 0.00001 0.00000 -0.00005 -0.00005 1.97270 A24 1.86495 0.00001 0.00000 -0.00005 -0.00005 1.86489 A25 1.84336 -0.00002 0.00000 0.00054 0.00053 1.84389 A26 1.90464 0.00001 0.00000 0.00043 0.00043 1.90507 A27 1.96480 0.00001 0.00000 -0.00055 -0.00055 1.96425 A28 1.90995 0.00000 0.00000 0.00030 0.00031 1.91026 A29 1.96862 -0.00002 0.00000 -0.00061 -0.00061 1.96801 A30 1.87186 0.00001 0.00000 -0.00006 -0.00006 1.87180 A31 1.82665 0.00001 0.00000 0.00049 0.00048 1.82713 A32 1.96062 -0.00002 0.00000 -0.00005 -0.00005 1.96056 A33 1.93721 -0.00001 0.00000 -0.00045 -0.00045 1.93676 A34 1.94562 -0.00002 0.00000 -0.00003 -0.00003 1.94559 A35 1.95066 0.00001 0.00000 -0.00021 -0.00020 1.95046 A36 1.84582 0.00002 0.00000 0.00023 0.00023 1.84604 A37 1.80927 0.00000 0.00000 -0.00009 -0.00009 1.80918 A38 1.89604 0.00000 0.00000 -0.00007 -0.00007 1.89598 A39 1.98558 -0.00002 0.00000 -0.00003 -0.00003 1.98555 A40 1.93969 0.00002 0.00000 -0.00015 -0.00015 1.93954 A41 1.97745 -0.00001 0.00000 0.00013 0.00013 1.97758 A42 1.85622 0.00001 0.00000 0.00019 0.00019 1.85641 A43 1.83080 0.00000 0.00000 -0.00023 -0.00023 1.83057 A44 1.91713 -0.00001 0.00000 -0.00014 -0.00014 1.91699 A45 1.96319 0.00000 0.00000 0.00016 0.00016 1.96335 A46 1.91257 0.00001 0.00000 0.00004 0.00004 1.91261 A47 1.96881 0.00000 0.00000 0.00010 0.00010 1.96891 A48 1.87139 0.00000 0.00000 0.00007 0.00007 1.87145 A49 1.80661 0.00001 0.00000 -0.00011 -0.00011 1.80649 A50 1.90781 0.00002 0.00000 0.00010 0.00010 1.90791 A51 1.98968 -0.00001 0.00000 -0.00004 -0.00004 1.98965 A52 1.93526 -0.00003 0.00000 -0.00006 -0.00006 1.93520 A53 1.97353 0.00001 0.00000 0.00013 0.00013 1.97367 A54 1.85203 0.00000 0.00000 -0.00002 -0.00002 1.85201 D1 0.61233 0.00013 0.00000 0.00222 0.00222 0.61455 D2 -2.79776 0.00013 0.00000 0.00125 0.00125 -2.79651 D3 -3.10726 0.00003 0.00000 0.00063 0.00063 -3.10663 D4 -0.23416 0.00002 0.00000 -0.00034 -0.00034 -0.23451 D5 -0.59466 0.00011 0.00000 -0.00033 -0.00033 -0.59499 D6 2.74424 0.00014 0.00000 0.00092 0.00092 2.74516 D7 3.12432 0.00006 0.00000 0.00047 0.00047 3.12479 D8 0.18003 0.00009 0.00000 0.00173 0.00173 0.18176 D9 -3.08260 0.00002 0.00000 -0.00012 -0.00012 -3.08272 D10 -0.52815 0.00006 0.00000 -0.00043 -0.00043 -0.52858 D11 0.29686 0.00000 0.00000 0.00078 0.00078 0.29764 D12 2.85131 0.00004 0.00000 0.00048 0.00048 2.85179 D13 2.89592 0.00003 0.00000 0.00332 0.00332 2.89924 D14 -1.31288 -0.00001 0.00000 0.00341 0.00341 -1.30947 D15 0.77592 0.00001 0.00000 0.00307 0.00307 0.77899 D16 -0.48085 0.00002 0.00000 0.00243 0.00243 -0.47842 D17 1.59353 -0.00002 0.00000 0.00252 0.00252 1.59605 D18 -2.60085 0.00000 0.00000 0.00219 0.00219 -2.59867 D19 3.08593 0.00008 0.00000 0.00168 0.00168 3.08762 D20 0.54685 0.00010 0.00000 0.00186 0.00186 0.54871 D21 -0.23148 0.00003 0.00000 0.00055 0.00055 -0.23093 D22 -2.77056 0.00006 0.00000 0.00073 0.00073 -2.76983 D23 2.87264 -0.00005 0.00000 -0.00233 -0.00233 2.87031 D24 -1.34638 -0.00002 0.00000 -0.00258 -0.00258 -1.34896 D25 0.71730 -0.00003 0.00000 -0.00241 -0.00241 0.71489 D26 -0.09459 -0.00003 0.00000 -0.00123 -0.00123 -0.09582 D27 1.96958 0.00000 0.00000 -0.00148 -0.00148 1.96810 D28 -2.24993 -0.00001 0.00000 -0.00131 -0.00131 -2.25124 D29 0.01793 -0.00001 0.00000 -0.00361 -0.00362 0.01432 D30 -2.09572 0.00002 0.00000 -0.00386 -0.00386 -2.09958 D31 2.12496 0.00000 0.00000 -0.00381 -0.00381 2.12115 D32 -2.54199 -0.00004 0.00000 -0.00335 -0.00335 -2.54534 D33 1.62754 -0.00001 0.00000 -0.00360 -0.00360 1.62394 D34 -0.43496 -0.00002 0.00000 -0.00355 -0.00355 -0.43851 D35 0.45877 -0.00003 0.00000 0.00038 0.00038 0.45915 D36 -1.60430 0.00000 0.00000 0.00046 0.00046 -1.60384 D37 2.60981 -0.00001 0.00000 0.00044 0.00044 2.61025 D38 3.00172 -0.00004 0.00000 0.00015 0.00015 3.00187 D39 0.93865 -0.00002 0.00000 0.00023 0.00023 0.93888 D40 -1.13043 -0.00002 0.00000 0.00021 0.00021 -1.13022 D41 0.46800 -0.00001 0.00000 -0.00454 -0.00454 0.46346 D42 -1.58369 -0.00001 0.00000 -0.00540 -0.00540 -1.58909 D43 2.62337 -0.00003 0.00000 -0.00527 -0.00527 2.61810 D44 -1.60285 0.00000 0.00000 -0.00471 -0.00471 -1.60756 D45 2.62865 0.00001 0.00000 -0.00556 -0.00556 2.62308 D46 0.55252 -0.00002 0.00000 -0.00543 -0.00543 0.54709 D47 2.58067 0.00001 0.00000 -0.00444 -0.00444 2.57623 D48 0.52898 0.00001 0.00000 -0.00530 -0.00530 0.52368 D49 -1.54714 -0.00001 0.00000 -0.00517 -0.00517 -1.55231 D50 -0.31160 0.00001 0.00000 0.00504 0.00504 -0.30656 D51 1.81194 -0.00002 0.00000 0.00526 0.00526 1.81720 D52 -2.40968 0.00001 0.00000 0.00539 0.00539 -2.40429 D53 1.73651 0.00002 0.00000 0.00598 0.00598 1.74249 D54 -2.42313 -0.00001 0.00000 0.00621 0.00621 -2.41693 D55 -0.36157 0.00001 0.00000 0.00634 0.00634 -0.35523 D56 -2.46455 0.00002 0.00000 0.00573 0.00573 -2.45883 D57 -0.34101 -0.00001 0.00000 0.00595 0.00595 -0.33506 D58 1.72055 0.00001 0.00000 0.00608 0.00608 1.72664 D59 0.37124 0.00002 0.00000 0.00141 0.00141 0.37264 D60 -1.68287 0.00001 0.00000 0.00156 0.00156 -1.68131 D61 2.51741 0.00002 0.00000 0.00147 0.00147 2.51888 D62 -1.66246 0.00001 0.00000 0.00160 0.00160 -1.66086 D63 2.56662 0.00000 0.00000 0.00176 0.00176 2.56837 D64 0.48371 0.00001 0.00000 0.00167 0.00167 0.48538 D65 2.53190 -0.00001 0.00000 0.00138 0.00138 2.53328 D66 0.47779 -0.00002 0.00000 0.00153 0.00153 0.47933 D67 -1.60511 -0.00001 0.00000 0.00144 0.00144 -1.60367 D68 -0.50366 -0.00001 0.00000 -0.00113 -0.00113 -0.50479 D69 1.54025 0.00000 0.00000 -0.00110 -0.00110 1.53915 D70 -2.66530 -0.00001 0.00000 -0.00108 -0.00108 -2.66638 D71 1.55355 -0.00001 0.00000 -0.00140 -0.00140 1.55215 D72 -2.68573 -0.00001 0.00000 -0.00138 -0.00138 -2.68710 D73 -0.60810 -0.00002 0.00000 -0.00135 -0.00135 -0.60945 D74 -2.64620 0.00000 0.00000 -0.00123 -0.00123 -2.64743 D75 -0.60230 0.00001 0.00000 -0.00120 -0.00120 -0.60350 D76 1.47534 0.00000 0.00000 -0.00118 -0.00118 1.47416 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017892 0.001800 NO RMS Displacement 0.002552 0.001200 NO Predicted change in Energy=-1.295354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001689 -0.018348 0.009539 2 6 0 -0.006242 0.012143 2.430207 3 6 0 1.351013 -0.014816 -0.257115 4 6 0 1.343511 0.016639 2.691994 5 6 0 2.225302 1.038294 0.067133 6 6 0 2.216327 1.062861 2.343504 7 6 0 2.137513 -1.259331 -0.623998 8 6 0 3.461395 -0.663914 -1.160327 9 6 0 3.616328 0.714297 -0.457746 10 6 0 2.114144 -1.205470 3.166273 11 6 0 3.594681 -0.819387 2.927840 12 6 0 3.597658 0.726041 2.868840 13 9 0 -0.734153 1.103250 -0.053656 14 9 0 -0.738183 1.139050 2.452401 15 9 0 -0.781802 -1.031741 2.774677 16 9 0 -0.768767 -1.078284 -0.293456 17 1 0 3.375957 -0.514303 -2.242069 18 1 0 2.311217 -1.890581 0.257338 19 1 0 1.617688 -1.879086 -1.360471 20 1 0 1.877750 2.065033 0.095292 21 1 0 4.364723 0.675012 0.342315 22 1 0 3.963495 1.488026 -1.152840 23 1 0 4.317422 -1.324132 -0.990731 24 1 0 3.934540 -1.224213 1.968094 25 1 0 4.259974 -1.215497 3.700279 26 1 0 1.911134 -1.355248 4.235999 27 1 0 1.822353 -2.132897 2.664303 28 1 0 3.719737 1.156655 3.874139 29 1 0 4.415614 1.131121 2.263233 30 1 0 1.873444 2.091722 2.315252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420872 0.000000 3 C 1.375424 3.010742 0.000000 4 C 2.999545 1.374914 2.949287 0.000000 5 C 2.462573 3.408357 1.406613 2.951479 0.000000 6 C 3.394263 2.459947 2.945060 1.406354 2.276522 7 C 2.550128 3.942144 1.517235 3.640651 2.400926 8 C 3.708761 5.037211 2.385547 4.448479 2.435589 9 C 3.717625 4.685756 2.388203 3.946300 1.521651 10 C 3.979534 2.553510 3.704000 1.520647 3.827728 11 C 4.697630 3.729038 3.978105 2.412950 3.675571 12 C 4.654106 3.700020 3.920189 2.369747 3.135351 13 F 1.342921 2.808904 2.374738 3.610540 2.962631 14 F 2.802597 1.343931 3.610765 2.377113 3.805510 15 F 3.047427 1.345305 3.843800 2.371264 4.545164 16 F 1.344944 3.031306 2.371866 3.817524 3.684342 17 H 4.086734 5.791941 2.879224 5.362622 3.011142 18 H 2.983384 3.703017 2.169135 3.240601 2.936301 19 H 2.819703 4.536864 2.182661 4.482345 3.304293 20 H 2.804895 3.635328 2.174263 3.350253 1.084334 21 H 4.430299 4.889174 3.149226 3.883576 2.187423 22 H 4.395019 5.547546 3.144188 4.879758 2.170692 23 H 4.618567 5.672964 3.324467 4.919784 3.328227 24 H 4.556025 4.155946 3.617846 2.962630 3.413808 25 H 5.760878 4.617443 5.056151 3.322732 4.734893 26 H 4.826618 2.967655 4.722136 2.142013 4.817384 27 H 3.851481 2.828384 3.639109 2.202399 4.118751 28 H 5.489959 4.156654 4.904128 2.888521 4.091533 29 H 5.087548 4.564297 4.130025 3.296016 3.103053 30 H 3.643099 2.805546 3.365637 2.174565 2.507500 6 7 8 9 10 6 C 0.000000 7 C 3.768933 0.000000 8 C 4.099851 1.547525 0.000000 9 C 3.150952 2.471789 1.554700 0.000000 10 C 2.415102 3.790727 4.563753 4.367560 0.000000 11 C 2.405029 3.864252 4.093293 3.716833 1.548515 12 C 1.515751 4.274768 4.264356 3.326659 2.453571 13 F 3.801754 3.762119 4.685105 4.386485 4.879644 14 F 2.957498 4.846245 5.825714 5.254630 3.760606 15 F 3.682668 4.486111 5.798645 5.730685 2.927462 16 F 4.522040 2.930614 4.337908 4.740190 4.505228 17 H 4.985947 2.169553 1.095376 2.179690 5.596432 18 H 3.617169 1.097908 2.199408 3.000008 2.995016 19 H 4.767898 1.093941 2.217196 3.396338 4.603438 20 H 2.484641 3.411195 3.395831 2.270020 4.492550 21 H 2.961551 3.104175 2.206050 1.096237 4.071370 22 H 3.931639 3.340935 2.209752 1.096511 5.415696 23 H 4.607543 2.211491 1.094272 2.220541 4.706294 24 H 2.885116 3.154280 3.213226 3.121503 2.179410 25 H 3.347872 4.817275 4.956558 4.628991 2.211300 26 H 3.085762 4.866212 5.656994 5.405732 1.099072 27 H 3.235892 3.416924 4.412728 4.590430 1.094183 28 H 2.147530 5.345434 5.359764 4.355640 2.942557 29 H 2.201810 4.386355 3.981639 2.866413 3.401750 30 H 1.084860 4.465252 4.711132 3.553091 3.413744 11 12 13 14 15 11 C 0.000000 12 C 1.546556 0.000000 13 F 5.596842 5.239069 0.000000 14 F 4.778622 4.375330 2.506315 0.000000 15 F 4.384308 4.719993 3.543998 2.195016 0.000000 16 F 5.429867 5.685189 2.194947 3.529481 3.068514 17 H 5.183520 5.263934 4.929364 6.457382 6.536241 18 H 3.150606 3.914279 4.281824 4.826573 4.079384 19 H 4.839532 5.347339 4.016621 5.403449 4.855409 20 H 4.392159 3.527542 2.787337 3.640950 4.882861 21 H 3.084012 2.640894 5.132125 5.541430 5.942735 22 H 4.702353 4.109546 4.839850 5.935093 6.655258 23 H 4.016506 4.429171 5.682314 6.594055 6.345540 24 H 1.095674 2.174471 5.594752 5.258698 4.788685 25 H 1.093700 2.213486 6.664076 5.664156 5.129328 26 H 2.198353 3.007531 5.607396 4.052361 3.080913 27 H 2.221690 3.371508 4.939197 4.160154 2.829550 28 H 2.194508 1.100436 5.938650 4.679178 5.124622 29 H 2.218133 1.095401 5.647021 5.157274 5.652670 30 H 3.436928 2.268139 3.659011 2.783342 4.125218 16 17 18 19 20 16 F 0.000000 17 H 4.614532 0.000000 18 H 3.232569 3.045463 0.000000 19 H 2.734039 2.394026 1.760233 0.000000 20 H 4.127423 3.789573 3.982592 4.212239 0.000000 21 H 5.461773 3.011839 3.287304 4.119356 2.859758 22 H 5.451494 2.353921 4.016666 4.108937 2.498220 23 H 5.139645 1.762960 2.429691 2.780872 4.314845 24 H 5.220824 4.305980 2.450696 4.108042 4.307774 25 H 6.423160 6.048526 4.013382 5.747453 5.425201 26 H 5.270156 6.694644 4.034401 5.628587 5.370744 27 H 4.071173 5.394999 2.468033 4.037959 4.921941 28 H 6.520006 6.349669 4.934656 6.405894 4.300902 29 H 6.188371 4.907755 4.193183 5.479139 3.465965 30 H 4.882169 5.460594 4.503930 5.416979 2.220124 21 22 23 24 25 21 H 0.000000 22 H 1.748561 0.000000 23 H 2.403295 2.838974 0.000000 24 H 2.536783 4.134889 2.985168 0.000000 25 H 3.854986 5.563245 4.692619 1.762512 0.000000 26 H 5.030191 6.429306 5.754120 3.042159 2.413208 27 H 4.442929 5.680330 4.498749 2.402446 2.803010 28 H 3.622398 5.043783 5.493496 3.057398 2.439096 29 H 1.974981 3.464296 4.077523 2.422011 2.756073 30 H 3.479370 4.093949 5.345148 3.919701 4.307147 26 27 28 29 30 26 H 0.000000 27 H 1.755804 0.000000 28 H 3.116351 3.985589 0.000000 29 H 4.043050 4.188039 1.754969 0.000000 30 H 3.946174 4.239322 2.590999 2.718103 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.171167 -1.394923 0.008489 2 6 0 1.600080 0.987632 0.017804 3 6 0 -0.203779 -1.422859 0.031555 4 6 0 0.316559 1.480158 0.037240 5 6 0 -0.993505 -0.944839 1.092871 6 6 0 -0.588724 1.295402 1.097505 7 6 0 -1.059510 -1.655292 -1.199583 8 6 0 -2.447939 -1.949451 -0.582680 9 6 0 -2.459000 -1.221889 0.791228 10 6 0 -0.377051 2.073439 -1.179021 11 6 0 -1.870912 2.098540 -0.772020 12 6 0 -1.862342 2.050779 0.773774 13 9 0 1.900544 -1.577980 1.121116 14 9 0 2.340530 0.889374 1.135046 15 9 0 2.408931 1.185355 -1.038848 16 9 0 1.862247 -1.834004 -1.058512 17 1 0 -2.549693 -3.028598 -0.424761 18 1 0 -1.086277 -0.761207 -1.836214 19 1 0 -0.684358 -2.474858 -1.819486 20 1 0 -0.631929 -0.971019 2.114809 21 1 0 -3.057447 -0.304147 0.754530 22 1 0 -2.910755 -1.841096 1.575343 23 1 0 -3.270674 -1.637786 -1.233375 24 1 0 -2.378053 1.209960 -1.164108 25 1 0 -2.397353 2.972364 -1.166320 26 1 0 0.006643 3.090593 -1.340682 27 1 0 -0.190019 1.522494 -2.105690 28 1 0 -1.801785 3.064706 1.197144 29 1 0 -2.767313 1.599215 1.194513 30 1 0 -0.241520 1.214497 2.122115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6390061 0.5470568 0.3911218 Standard basis: 6-31+G(d,p) (6D, 7F) There are 374 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 374 basis functions, 610 primitive gaussians, 374 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1240.3956849885 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 374 RedAO= T NBF= 374 NBsUse= 374 1.00D-06 NBFU= 374 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -865.011774641 A.U. after 10 cycles Convg = 0.4660D-08 -V/T = 2.0087 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045500 0.000039022 -0.000004887 2 6 0.000018105 -0.000055926 -0.000009508 3 6 -0.000015385 0.000001745 -0.000010535 4 6 0.000026835 0.000001085 -0.000003991 5 6 -0.000014226 -0.000012063 -0.000004483 6 6 0.000006508 0.000000566 0.000010151 7 6 -0.000030612 0.000001298 -0.000002103 8 6 -0.000028426 -0.000014253 0.000006278 9 6 -0.000016899 -0.000018686 0.000024530 10 6 0.000037771 -0.000000439 -0.000011745 11 6 0.000035291 0.000026902 0.000014915 12 6 0.000007231 0.000027134 0.000020178 13 9 -0.000024911 0.000041560 -0.000048801 14 9 0.000020945 -0.000067268 -0.000050121 15 9 0.000040574 -0.000044596 -0.000029784 16 9 -0.000028409 0.000028899 -0.000028827 17 1 -0.000003784 -0.000011179 0.000009864 18 1 -0.000049948 -0.000009207 -0.000007928 19 1 -0.000032206 0.000008348 -0.000013971 20 1 -0.000005824 -0.000001350 0.000009441 21 1 -0.000022697 -0.000022863 0.000023671 22 1 -0.000001442 -0.000018664 0.000023054 23 1 -0.000031515 -0.000024230 0.000020279 24 1 0.000049623 0.000035908 0.000011636 25 1 0.000034662 0.000033091 0.000015127 26 1 0.000029732 -0.000005383 -0.000007062 27 1 0.000057741 -0.000005352 -0.000009611 28 1 -0.000011113 0.000024531 0.000020142 29 1 0.000008008 0.000041846 0.000028628 30 1 -0.000010130 -0.000000473 0.000005463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067268 RMS 0.000025745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027150 RMS 0.000007687 Search for a saddle point. Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.03264 0.00089 0.00304 0.00605 0.00778 Eigenvalues --- 0.01049 0.01373 0.01460 0.01655 0.02005 Eigenvalues --- 0.02143 0.02669 0.02885 0.03307 0.04043 Eigenvalues --- 0.04079 0.04186 0.04343 0.04401 0.04533 Eigenvalues --- 0.04557 0.04717 0.05248 0.05491 0.05583 Eigenvalues --- 0.05801 0.06218 0.06266 0.06659 0.06840 Eigenvalues --- 0.07070 0.07094 0.07530 0.07727 0.09087 Eigenvalues --- 0.09116 0.09312 0.09405 0.09815 0.10011 Eigenvalues --- 0.10202 0.14872 0.17052 0.17150 0.18533 Eigenvalues --- 0.19880 0.20773 0.21905 0.22427 0.22477 Eigenvalues --- 0.23396 0.24089 0.24722 0.25010 0.25647 Eigenvalues --- 0.26016 0.28753 0.29179 0.29739 0.30266 Eigenvalues --- 0.32039 0.32385 0.32538 0.32880 0.33265 Eigenvalues --- 0.33343 0.33662 0.33809 0.33914 0.33928 Eigenvalues --- 0.34222 0.34264 0.35742 0.37218 0.38087 Eigenvalues --- 0.38644 0.40364 0.41911 0.44231 0.45750 Eigenvalues --- 0.54082 0.553831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59258 -0.09330 -0.01581 -0.01038 -0.09328 R6 R7 R8 R9 R10 1 -0.01713 -0.00947 0.10200 0.00061 0.10228 R11 R12 R13 R14 R15 1 0.00259 -0.40973 0.01439 0.00866 -0.15069 R16 R17 R18 R19 R20 1 0.00594 -0.15319 0.00883 -0.00032 -0.00326 R21 R22 R23 R24 R25 1 -0.00023 -0.00076 0.00035 0.00005 -0.00681 R26 R27 R28 R29 R30 1 -0.00002 0.00048 -0.00091 -0.00072 -0.00086 R31 R32 R33 R34 R35 1 -0.00171 0.00030 -0.00015 -0.00273 0.01270 A1 A2 A3 A4 A5 1 0.07302 0.06164 0.00106 0.07198 0.06030 A6 A7 A8 A9 A10 1 0.00094 0.01576 0.00403 -0.01116 0.01851 A11 A12 A13 A14 A15 1 -0.00095 -0.01299 -0.03301 -0.03292 -0.03930 A16 A17 A18 A19 A20 1 -0.03589 -0.02938 -0.03894 0.00187 0.00593 A21 A22 A23 A24 A25 1 -0.00513 0.01258 -0.01729 0.00236 0.01100 A26 A27 A28 A29 A30 1 -0.01371 0.00736 -0.00329 -0.00064 -0.00154 A31 A32 A33 A34 A35 1 0.01771 -0.00540 0.00435 -0.00053 -0.01581 A36 A37 A38 A39 A40 1 -0.00087 0.01247 -0.00262 -0.00190 -0.01984 A41 A42 A43 A44 A45 1 0.00920 0.00134 -0.00376 0.01770 -0.01501 A46 A47 A48 A49 A50 1 0.00850 -0.00462 -0.00150 0.01400 0.00706 A51 A52 A53 A54 D1 1 -0.01006 -0.01591 0.00697 -0.00251 -0.18980 D2 D3 D4 D5 D6 1 -0.14838 0.09003 0.13146 0.19489 0.16531 D7 D8 D9 D10 D11 1 -0.08113 -0.11071 0.10254 -0.07678 0.06437 D12 D13 D14 D15 D16 1 -0.11495 -0.08239 -0.06395 -0.06030 -0.04271 D17 D18 D19 D20 D21 1 -0.02426 -0.02062 -0.08002 0.09101 -0.05296 D22 D23 D24 D25 D26 1 0.11808 0.06028 0.04267 0.04140 0.03109 D27 D28 D29 D30 D31 1 0.01348 0.01221 -0.05950 -0.06716 -0.06544 D32 D33 D34 D35 D36 1 0.11565 0.10800 0.10971 0.05615 0.06391 D37 D38 D39 D40 D41 1 0.06862 -0.10990 -0.10215 -0.09744 0.00878 D42 D43 D44 D45 D46 1 0.01353 0.01998 -0.00500 -0.00025 0.00620 D47 D48 D49 D50 D51 1 -0.00500 -0.00025 0.00620 0.03099 0.03523 D52 D53 D54 D55 D56 1 0.02335 0.01926 0.02350 0.01162 0.01468 D57 D58 D59 D60 D61 1 0.01891 0.00703 0.00619 -0.01036 -0.01077 D62 D63 D64 D65 D66 1 0.01157 -0.00499 -0.00540 0.01769 0.00113 D67 D68 D69 D70 D71 1 0.00073 -0.04438 -0.03581 -0.04546 -0.02158 D72 D73 D74 D75 D76 1 -0.01301 -0.02266 -0.02064 -0.01207 -0.02172 RFO step: Lambda0=5.984463688D-10 Lambda=-1.13698954D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070611 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57479 0.00000 0.00000 0.00002 0.00002 4.57480 R2 2.59917 0.00002 0.00000 0.00002 0.00002 2.59920 R3 2.53775 0.00002 0.00000 0.00001 0.00001 2.53776 R4 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R5 2.59821 -0.00001 0.00000 -0.00002 -0.00002 2.59819 R6 2.53966 -0.00002 0.00000 -0.00003 -0.00003 2.53963 R7 2.54226 0.00000 0.00000 -0.00003 -0.00003 2.54223 R8 2.65811 -0.00001 0.00000 -0.00002 -0.00002 2.65810 R9 2.86716 0.00001 0.00000 -0.00001 -0.00001 2.86715 R10 2.65762 0.00000 0.00000 0.00003 0.00003 2.65766 R11 2.87361 -0.00001 0.00000 0.00000 0.00000 2.87360 R12 4.30200 0.00000 0.00000 -0.00019 -0.00019 4.30181 R13 2.87550 -0.00001 0.00000 -0.00006 -0.00006 2.87545 R14 2.04909 -0.00001 0.00000 0.00000 0.00000 2.04910 R15 4.73849 -0.00002 0.00000 -0.00025 -0.00025 4.73824 R16 2.86435 0.00001 0.00000 0.00001 0.00001 2.86437 R17 4.69529 0.00002 0.00000 -0.00007 -0.00007 4.69523 R18 2.05009 0.00001 0.00000 0.00000 0.00000 2.05009 R19 2.92440 0.00000 0.00000 0.00006 0.00006 2.92446 R20 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 R21 2.06725 0.00000 0.00000 0.00001 0.00001 2.06726 R22 2.93796 0.00000 0.00000 0.00008 0.00008 2.93804 R23 2.06996 0.00000 0.00000 -0.00001 -0.00001 2.06995 R24 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R25 2.07159 0.00000 0.00000 -0.00001 -0.00001 2.07158 R26 2.07211 0.00000 0.00000 0.00002 0.00002 2.07212 R27 2.92627 0.00000 0.00000 -0.00004 -0.00004 2.92623 R28 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 R29 2.06771 0.00000 0.00000 0.00000 0.00000 2.06770 R30 2.92257 0.00000 0.00000 -0.00002 -0.00002 2.92255 R31 2.07052 0.00000 0.00000 0.00001 0.00001 2.07053 R32 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R33 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 R34 2.07001 0.00000 0.00000 0.00000 0.00000 2.07000 R35 4.73625 0.00000 0.00000 -0.00012 -0.00012 4.73613 A1 2.12501 0.00000 0.00000 0.00003 0.00003 2.12504 A2 2.11803 -0.00001 0.00000 -0.00005 -0.00005 2.11799 A3 1.91104 0.00000 0.00000 0.00001 0.00001 1.91105 A4 2.12795 0.00000 0.00000 0.00000 0.00000 2.12795 A5 2.11733 0.00001 0.00000 0.00004 0.00004 2.11737 A6 1.90969 0.00000 0.00000 0.00002 0.00002 1.90970 A7 2.17365 -0.00002 0.00000 -0.00003 -0.00003 2.17362 A8 2.15713 0.00002 0.00000 -0.00004 -0.00004 2.15710 A9 1.92586 -0.00001 0.00000 0.00004 0.00004 1.92590 A10 2.17064 0.00002 0.00000 0.00003 0.00003 2.17067 A11 2.15827 -0.00003 0.00000 -0.00002 -0.00002 2.15826 A12 1.93975 0.00001 0.00000 -0.00001 -0.00001 1.93974 A13 1.90633 0.00001 0.00000 0.00005 0.00005 1.90638 A14 2.11260 -0.00001 0.00000 -0.00001 -0.00001 2.11260 A15 2.09853 0.00000 0.00000 -0.00006 -0.00006 2.09847 A16 1.89061 -0.00001 0.00000 -0.00004 -0.00004 1.89057 A17 2.11276 0.00000 0.00000 -0.00003 -0.00003 2.11273 A18 2.10343 0.00000 0.00000 -0.00001 -0.00001 2.10342 A19 1.78408 0.00000 0.00000 0.00016 0.00016 1.78425 A20 1.93854 0.00000 0.00000 0.00002 0.00002 1.93856 A21 1.96186 0.00000 0.00000 -0.00009 -0.00009 1.96177 A22 1.94344 0.00000 0.00000 0.00005 0.00005 1.94349 A23 1.97270 0.00000 0.00000 -0.00008 -0.00008 1.97262 A24 1.86489 0.00000 0.00000 -0.00007 -0.00007 1.86483 A25 1.84389 0.00000 0.00000 0.00015 0.00015 1.84404 A26 1.90507 0.00000 0.00000 0.00010 0.00010 1.90517 A27 1.96425 0.00000 0.00000 -0.00012 -0.00012 1.96412 A28 1.91026 0.00000 0.00000 0.00006 0.00006 1.91032 A29 1.96801 0.00000 0.00000 -0.00008 -0.00008 1.96793 A30 1.87180 0.00000 0.00000 -0.00010 -0.00010 1.87170 A31 1.82713 0.00000 0.00000 0.00009 0.00009 1.82722 A32 1.96056 0.00000 0.00000 0.00010 0.00010 1.96066 A33 1.93676 0.00000 0.00000 -0.00017 -0.00017 1.93658 A34 1.94559 0.00000 0.00000 0.00017 0.00017 1.94576 A35 1.95046 0.00000 0.00000 -0.00013 -0.00013 1.95033 A36 1.84604 0.00000 0.00000 -0.00006 -0.00006 1.84599 A37 1.80918 0.00000 0.00000 -0.00003 -0.00003 1.80915 A38 1.89598 0.00000 0.00000 -0.00004 -0.00004 1.89593 A39 1.98555 0.00000 0.00000 0.00005 0.00005 1.98560 A40 1.93954 0.00000 0.00000 -0.00006 -0.00006 1.93948 A41 1.97758 0.00000 0.00000 0.00007 0.00007 1.97765 A42 1.85641 0.00000 0.00000 0.00000 0.00000 1.85641 A43 1.83057 0.00000 0.00000 -0.00007 -0.00007 1.83050 A44 1.91699 0.00000 0.00000 -0.00002 -0.00002 1.91697 A45 1.96335 0.00000 0.00000 0.00004 0.00004 1.96339 A46 1.91261 0.00000 0.00000 -0.00002 -0.00002 1.91258 A47 1.96891 0.00000 0.00000 0.00005 0.00005 1.96897 A48 1.87145 0.00000 0.00000 0.00001 0.00001 1.87146 A49 1.80649 0.00000 0.00000 -0.00003 -0.00003 1.80646 A50 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A51 1.98965 0.00000 0.00000 0.00001 0.00001 1.98965 A52 1.93520 0.00000 0.00000 0.00000 0.00000 1.93520 A53 1.97367 0.00000 0.00000 0.00000 0.00000 1.97367 A54 1.85201 0.00000 0.00000 0.00002 0.00002 1.85203 D1 0.61455 0.00002 0.00000 0.00021 0.00021 0.61476 D2 -2.79651 0.00003 0.00000 0.00005 0.00005 -2.79646 D3 -3.10663 0.00001 0.00000 0.00019 0.00019 -3.10643 D4 -0.23451 0.00001 0.00000 0.00003 0.00003 -0.23447 D5 -0.59499 0.00002 0.00000 0.00020 0.00020 -0.59479 D6 2.74516 0.00002 0.00000 0.00021 0.00021 2.74537 D7 3.12479 0.00001 0.00000 0.00006 0.00006 3.12486 D8 0.18176 0.00001 0.00000 0.00007 0.00007 0.18183 D9 -3.08272 0.00001 0.00000 0.00024 0.00024 -3.08248 D10 -0.52858 0.00002 0.00000 0.00019 0.00019 -0.52839 D11 0.29764 0.00000 0.00000 0.00039 0.00039 0.29803 D12 2.85179 0.00001 0.00000 0.00034 0.00034 2.85213 D13 2.89924 0.00000 0.00000 0.00063 0.00063 2.89986 D14 -1.30947 0.00000 0.00000 0.00079 0.00079 -1.30869 D15 0.77899 0.00000 0.00000 0.00066 0.00066 0.77965 D16 -0.47842 0.00000 0.00000 0.00048 0.00048 -0.47795 D17 1.59605 0.00000 0.00000 0.00064 0.00064 1.59669 D18 -2.59867 0.00000 0.00000 0.00051 0.00051 -2.59815 D19 3.08762 0.00001 0.00000 0.00015 0.00015 3.08777 D20 0.54871 0.00002 0.00000 0.00028 0.00028 0.54899 D21 -0.23093 0.00000 0.00000 0.00014 0.00014 -0.23079 D22 -2.76983 0.00001 0.00000 0.00027 0.00027 -2.76957 D23 2.87031 0.00000 0.00000 -0.00035 -0.00035 2.86995 D24 -1.34896 0.00000 0.00000 -0.00045 -0.00045 -1.34942 D25 0.71489 0.00000 0.00000 -0.00045 -0.00045 0.71444 D26 -0.09582 0.00000 0.00000 -0.00035 -0.00035 -0.09617 D27 1.96810 0.00000 0.00000 -0.00045 -0.00045 1.96764 D28 -2.25124 0.00000 0.00000 -0.00045 -0.00045 -2.25169 D29 0.01432 0.00000 0.00000 -0.00108 -0.00108 0.01324 D30 -2.09958 0.00000 0.00000 -0.00140 -0.00140 -2.10098 D31 2.12115 0.00000 0.00000 -0.00127 -0.00127 2.11988 D32 -2.54534 -0.00001 0.00000 -0.00105 -0.00105 -2.54640 D33 1.62394 -0.00001 0.00000 -0.00137 -0.00137 1.62257 D34 -0.43851 -0.00001 0.00000 -0.00125 -0.00125 -0.43975 D35 0.45915 0.00000 0.00000 0.00013 0.00013 0.45928 D36 -1.60384 0.00000 0.00000 0.00015 0.00015 -1.60369 D37 2.61025 0.00000 0.00000 0.00011 0.00011 2.61036 D38 3.00187 -0.00001 0.00000 0.00000 0.00000 3.00187 D39 0.93888 0.00000 0.00000 0.00001 0.00001 0.93889 D40 -1.13022 -0.00001 0.00000 -0.00002 -0.00002 -1.13024 D41 0.46346 0.00000 0.00000 -0.00112 -0.00112 0.46233 D42 -1.58909 0.00000 0.00000 -0.00132 -0.00132 -1.59041 D43 2.61810 0.00000 0.00000 -0.00119 -0.00119 2.61691 D44 -1.60756 0.00000 0.00000 -0.00126 -0.00126 -1.60882 D45 2.62308 0.00000 0.00000 -0.00146 -0.00146 2.62162 D46 0.54709 0.00000 0.00000 -0.00134 -0.00134 0.54575 D47 2.57623 0.00000 0.00000 -0.00116 -0.00116 2.57506 D48 0.52368 0.00000 0.00000 -0.00136 -0.00136 0.52232 D49 -1.55231 0.00000 0.00000 -0.00123 -0.00123 -1.55355 D50 -0.30656 0.00000 0.00000 0.00135 0.00135 -0.30521 D51 1.81720 0.00000 0.00000 0.00162 0.00162 1.81882 D52 -2.40429 0.00000 0.00000 0.00157 0.00157 -2.40272 D53 1.74249 0.00000 0.00000 0.00158 0.00158 1.74407 D54 -2.41693 0.00000 0.00000 0.00185 0.00185 -2.41508 D55 -0.35523 0.00000 0.00000 0.00180 0.00180 -0.35343 D56 -2.45883 0.00000 0.00000 0.00145 0.00145 -2.45737 D57 -0.33506 0.00000 0.00000 0.00172 0.00172 -0.33334 D58 1.72664 0.00000 0.00000 0.00167 0.00167 1.72831 D59 0.37264 0.00000 0.00000 0.00041 0.00041 0.37306 D60 -1.68131 0.00000 0.00000 0.00049 0.00049 -1.68082 D61 2.51888 0.00000 0.00000 0.00046 0.00046 2.51934 D62 -1.66086 0.00000 0.00000 0.00051 0.00051 -1.66035 D63 2.56837 0.00000 0.00000 0.00058 0.00058 2.56896 D64 0.48538 0.00000 0.00000 0.00056 0.00056 0.48594 D65 2.53328 0.00000 0.00000 0.00050 0.00050 2.53377 D66 0.47933 0.00000 0.00000 0.00057 0.00057 0.47990 D67 -1.60367 0.00000 0.00000 0.00055 0.00055 -1.60312 D68 -0.50479 0.00000 0.00000 -0.00035 -0.00035 -0.50513 D69 1.53915 0.00000 0.00000 -0.00036 -0.00036 1.53878 D70 -2.66638 0.00000 0.00000 -0.00033 -0.00033 -2.66672 D71 1.55215 0.00000 0.00000 -0.00041 -0.00041 1.55173 D72 -2.68710 0.00000 0.00000 -0.00043 -0.00043 -2.68753 D73 -0.60945 0.00000 0.00000 -0.00040 -0.00040 -0.60985 D74 -2.64743 0.00000 0.00000 -0.00039 -0.00039 -2.64782 D75 -0.60350 0.00000 0.00000 -0.00040 -0.00040 -0.60390 D76 1.47416 0.00000 0.00000 -0.00037 -0.00037 1.47378 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004623 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy=-5.655033D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001542 -0.018010 0.009476 2 6 0 -0.006174 0.011890 2.430160 3 6 0 1.350885 -0.014531 -0.257148 4 6 0 1.343567 0.016462 2.691958 5 6 0 2.225168 1.038561 0.067140 6 6 0 2.216382 1.062691 2.343415 7 6 0 2.137334 -1.259133 -0.623813 8 6 0 3.461732 -0.664110 -1.159394 9 6 0 3.616133 0.714784 -0.457943 10 6 0 2.114228 -1.205596 3.166318 11 6 0 3.594700 -0.819655 2.927378 12 6 0 3.597738 0.725774 2.868640 13 9 0 -0.734328 1.103559 -0.053954 14 9 0 -0.738115 1.138784 2.452046 15 9 0 -0.781742 -1.031934 2.774737 16 9 0 -0.768859 -1.078032 -0.293363 17 1 0 3.377506 -0.515585 -2.241375 18 1 0 2.310313 -1.890654 0.257466 19 1 0 1.617723 -1.878590 -1.360694 20 1 0 1.877578 2.065286 0.095463 21 1 0 4.364952 0.676792 0.341776 22 1 0 3.962462 1.488105 -1.153922 23 1 0 4.317553 -1.324202 -0.988285 24 1 0 3.934104 -1.224313 1.967396 25 1 0 4.260287 -1.215989 3.699448 26 1 0 1.911547 -1.355004 4.236164 27 1 0 1.822195 -2.133161 2.664745 28 1 0 3.719860 1.156216 3.874008 29 1 0 4.415676 1.130924 2.263057 30 1 0 1.873515 2.091564 2.315344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420882 0.000000 3 C 1.375437 3.010636 0.000000 4 C 2.999655 1.374903 2.949278 0.000000 5 C 2.462555 3.408343 1.406604 2.951538 0.000000 6 C 3.394216 2.459972 2.944897 1.406372 2.276419 7 C 2.550108 3.941685 1.517228 3.640268 2.400944 8 C 3.708992 5.036691 2.385724 4.447777 2.435686 9 C 3.717625 4.685756 2.388215 3.946402 1.521621 10 C 3.979882 2.553489 3.704247 1.520646 3.827983 11 C 4.697614 3.728939 3.977956 2.412906 3.675533 12 C 4.654101 3.700010 3.920070 2.369731 3.135313 13 F 1.342924 2.809408 2.374769 3.611019 2.962685 14 F 2.802037 1.343915 3.610233 2.377092 3.805110 15 F 3.047663 1.345290 3.843895 2.371271 4.545276 16 F 1.344945 3.031039 2.371847 3.817382 3.684308 17 H 4.087914 5.792302 2.880175 5.362626 3.012058 18 H 2.983073 3.702214 2.169140 3.240130 2.936627 19 H 2.819781 4.536687 2.182598 4.482228 3.304159 20 H 2.804822 3.635350 2.174254 3.350318 1.084336 21 H 4.430860 4.889805 3.149800 3.884348 2.187460 22 H 4.394401 5.547516 3.143637 4.880076 2.170547 23 H 4.618400 5.671466 3.324293 4.917943 3.327859 24 H 4.555618 4.155495 3.617345 2.962329 3.413507 25 H 5.760899 4.617517 5.055964 3.322834 4.734804 26 H 4.827066 2.967777 4.722400 2.141984 4.817496 27 H 3.852155 2.828287 3.639805 2.202432 4.119436 28 H 5.489928 4.156622 4.903993 2.888434 4.091478 29 H 5.087559 4.564309 4.129945 3.296033 3.103048 30 H 3.643023 2.805613 3.365486 2.174565 2.507369 6 7 8 9 10 6 C 0.000000 7 C 3.768495 0.000000 8 C 4.099074 1.547557 0.000000 9 C 3.150864 2.471985 1.554742 0.000000 10 C 2.415105 3.790580 4.562978 4.367934 0.000000 11 C 2.404994 3.863679 4.091892 3.716901 1.548497 12 C 1.515757 4.274327 4.263254 3.326652 2.453488 13 F 3.802070 3.762114 4.685464 4.386442 4.880228 14 F 2.957473 4.845526 5.825088 5.254264 3.760607 15 F 3.682694 4.485841 5.798255 5.730842 2.927480 16 F 4.521831 2.930521 4.338116 4.740194 4.505315 17 H 4.985926 2.169653 1.095370 2.179767 5.595992 18 H 3.616940 1.097904 2.199471 3.000881 2.994858 19 H 4.767593 1.093944 2.217172 3.396202 4.603615 20 H 2.484607 3.411246 3.396147 2.269954 4.492752 21 H 2.961727 3.105230 2.206204 1.096231 4.072737 22 H 3.932065 3.340573 2.209703 1.096520 5.416316 23 H 4.605692 2.211431 1.094271 2.220522 4.704193 24 H 2.884847 3.153404 3.211507 3.121453 2.179384 25 H 3.347948 4.816573 4.954857 4.628900 2.211313 26 H 3.085559 4.866164 5.656188 5.405948 1.099078 27 H 3.236063 3.417287 4.412509 4.591316 1.094182 28 H 2.147536 5.344970 5.358671 4.355619 2.942284 29 H 2.201819 4.386027 3.980619 2.866405 3.401745 30 H 1.084863 4.464910 4.710624 3.552937 3.413703 11 12 13 14 15 11 C 0.000000 12 C 1.546547 0.000000 13 F 5.597104 5.239377 0.000000 14 F 4.778568 4.375357 2.506250 0.000000 15 F 4.384246 4.719979 3.544584 2.195005 0.000000 16 F 5.429602 5.684994 2.194960 3.528808 3.068474 17 H 5.182242 5.263243 4.930884 6.457823 6.536616 18 H 3.150416 3.914255 4.281605 4.825618 4.078586 19 H 4.839146 5.347002 4.016582 5.402916 4.855518 20 H 4.392167 3.527570 2.787346 3.640568 4.882956 21 H 3.085122 2.641223 5.132387 5.541477 5.943695 22 H 4.702979 4.110375 4.839178 5.934682 6.655256 23 H 4.013664 4.426783 5.682297 6.592568 6.344176 24 H 1.095677 2.174447 5.594560 5.258207 4.788321 25 H 1.093700 2.213516 6.664421 5.664361 5.129427 26 H 2.198301 3.007158 5.608057 4.052501 3.081225 27 H 2.221722 3.371592 4.939989 4.160054 2.829362 28 H 2.194502 1.100436 5.938978 4.679298 5.124531 29 H 2.218125 1.095399 5.647285 5.157261 5.652692 30 H 3.436897 2.268141 3.659314 2.783360 4.125249 16 17 18 19 20 16 F 0.000000 17 H 4.615565 0.000000 18 H 3.231884 3.045312 0.000000 19 H 2.734203 2.393787 1.760189 0.000000 20 H 4.127379 3.790975 3.982834 4.212134 0.000000 21 H 5.462493 3.011559 3.289443 4.120152 2.859303 22 H 5.450782 2.353615 4.017167 4.107942 2.498168 23 H 5.139563 1.762891 2.429357 2.781208 4.314698 24 H 5.220181 4.304166 2.450422 4.107295 4.307539 25 H 6.422919 6.046755 4.013080 5.746931 5.425198 26 H 5.270475 6.694189 4.034349 5.628969 5.370748 27 H 4.071518 5.394956 2.468210 4.038659 4.922523 28 H 6.519774 6.349018 4.934533 6.405554 4.300909 29 H 6.188229 4.907005 4.193433 5.478803 3.466040 30 H 4.881991 5.461035 4.503745 5.416716 2.220040 21 22 23 24 25 21 H 0.000000 22 H 1.748526 0.000000 23 H 2.403183 2.839471 0.000000 24 H 2.538202 4.135292 2.982123 0.000000 25 H 3.855844 5.563814 4.689332 1.762518 0.000000 26 H 5.031267 6.429817 5.751928 3.042224 2.413290 27 H 4.444956 5.681244 4.497316 2.402594 2.802875 28 H 3.622520 5.044709 5.491047 3.057448 2.439239 29 H 1.974874 3.465361 4.075352 2.422079 2.755969 30 H 3.479053 4.094346 5.343664 3.919456 4.307241 26 27 28 29 30 26 H 0.000000 27 H 1.755810 0.000000 28 H 3.115667 3.985405 0.000000 29 H 4.042728 4.188287 1.754982 0.000000 30 H 3.945862 4.239460 2.591004 2.718114 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.171997 -1.394392 0.008432 2 6 0 1.599500 0.988426 0.017819 3 6 0 -0.202950 -1.422990 0.031433 4 6 0 0.315747 1.480312 0.037464 5 6 0 -0.992904 -0.945621 1.092859 6 6 0 -0.589455 1.294757 1.097681 7 6 0 -1.058473 -1.655305 -1.199864 8 6 0 -2.447140 -1.949507 -0.583439 9 6 0 -2.458233 -1.223532 0.791355 10 6 0 -0.378170 2.073666 -1.178585 11 6 0 -1.872071 2.097396 -0.771721 12 6 0 -1.863496 2.049479 0.774061 13 9 0 1.901449 -1.577628 1.120983 14 9 0 2.339941 0.889925 1.135026 15 9 0 2.408282 1.186950 -1.038716 16 9 0 1.863272 -1.832668 -1.058775 17 1 0 -2.549605 -3.028779 -0.426887 18 1 0 -1.084985 -0.761241 -1.836526 19 1 0 -0.683186 -2.474874 -1.819687 20 1 0 -0.631254 -0.971748 2.114775 21 1 0 -3.057598 -0.306335 0.756212 22 1 0 -2.909014 -1.844202 1.574888 23 1 0 -3.269563 -1.636619 -1.233940 24 1 0 -2.378355 1.208360 -1.163892 25 1 0 -2.399304 2.970752 -1.165997 26 1 0 0.004717 3.091236 -1.339590 27 1 0 -0.190553 1.523421 -2.105550 28 1 0 -1.803481 3.063394 1.197538 29 1 0 -2.768219 1.597367 1.194741 30 1 0 -0.242198 1.213923 2.122282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6390612 0.5470432 0.3911448 Standard basis: 6-31+G(d,p) (6D, 7F) There are 374 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 374 basis functions, 610 primitive gaussians, 374 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1240.4081417975 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 374 RedAO= T NBF= 374 NBsUse= 374 1.00D-06 NBFU= 374 Initial guess read from the read-write file: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB+HF-LYP) = -865.011774937 A.U. after 9 cycles Convg = 0.3420D-08 -V/T = 2.0087 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027229 0.000019168 -0.000024226 2 6 0.000026997 -0.000034173 -0.000023135 3 6 -0.000026483 0.000005661 -0.000009854 4 6 0.000021993 -0.000012505 -0.000008791 5 6 -0.000019410 -0.000005020 0.000005402 6 6 0.000010367 0.000004020 0.000003334 7 6 -0.000035325 -0.000001531 -0.000005862 8 6 -0.000022062 -0.000012779 0.000013028 9 6 -0.000015221 -0.000017948 0.000018040 10 6 0.000039217 -0.000000645 -0.000005092 11 6 0.000034875 0.000025748 0.000012338 12 6 0.000008228 0.000026135 0.000018141 13 9 -0.000015917 0.000027200 -0.000029357 14 9 0.000005837 -0.000048092 -0.000025698 15 9 0.000040337 -0.000049562 -0.000035471 16 9 -0.000036769 0.000028486 -0.000037979 17 1 -0.000008929 -0.000008196 0.000011495 18 1 -0.000051213 -0.000006099 -0.000005665 19 1 -0.000033209 0.000006981 -0.000013211 20 1 -0.000007264 -0.000000885 0.000003930 21 1 -0.000023947 -0.000027963 0.000026086 22 1 0.000000344 -0.000018558 0.000025552 23 1 -0.000031465 -0.000022974 0.000018746 24 1 0.000052236 0.000035372 0.000014717 25 1 0.000033611 0.000034584 0.000017965 26 1 0.000030235 -0.000007929 -0.000007712 27 1 0.000060785 -0.000004072 -0.000011332 28 1 -0.000009578 0.000024645 0.000020970 29 1 0.000008147 0.000042654 0.000028939 30 1 -0.000009189 -0.000001724 0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060785 RMS 0.000024192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001139 RMS 0.000000333 Search for a saddle point. Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.03273 0.00081 0.00304 0.00604 0.00781 Eigenvalues --- 0.01048 0.01372 0.01460 0.01655 0.02002 Eigenvalues --- 0.02142 0.02662 0.02884 0.03308 0.04041 Eigenvalues --- 0.04075 0.04183 0.04341 0.04401 0.04532 Eigenvalues --- 0.04557 0.04718 0.05248 0.05495 0.05584 Eigenvalues --- 0.05802 0.06217 0.06269 0.06659 0.06840 Eigenvalues --- 0.07070 0.07095 0.07529 0.07729 0.09087 Eigenvalues --- 0.09114 0.09312 0.09405 0.09813 0.10004 Eigenvalues --- 0.10188 0.14870 0.17042 0.17145 0.18533 Eigenvalues --- 0.19880 0.20769 0.21905 0.22425 0.22477 Eigenvalues --- 0.23398 0.24084 0.24722 0.25000 0.25640 Eigenvalues --- 0.26016 0.28753 0.29180 0.29739 0.30265 Eigenvalues --- 0.32039 0.32385 0.32537 0.32880 0.33265 Eigenvalues --- 0.33343 0.33662 0.33809 0.33914 0.33928 Eigenvalues --- 0.34222 0.34264 0.35742 0.37216 0.38087 Eigenvalues --- 0.38642 0.40364 0.41906 0.44210 0.45749 Eigenvalues --- 0.54078 0.553761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.59229 -0.09359 -0.01603 -0.01047 -0.09330 R6 R7 R8 R9 R10 1 -0.01701 -0.00944 0.10209 0.00055 0.10237 R11 R12 R13 R14 R15 1 0.00269 -0.40975 0.01445 0.00872 -0.15004 R16 R17 R18 R19 R20 1 0.00591 -0.15312 0.00884 -0.00026 -0.00327 R21 R22 R23 R24 R25 1 -0.00022 -0.00081 0.00034 0.00004 -0.00677 R26 R27 R28 R29 R30 1 -0.00002 0.00047 -0.00091 -0.00073 -0.00089 R31 R32 R33 R34 R35 1 -0.00173 0.00031 -0.00012 -0.00274 0.01107 A1 A2 A3 A4 A5 1 0.07316 0.06189 0.00112 0.07196 0.06021 A6 A7 A8 A9 A10 1 0.00091 0.01594 0.00372 -0.01108 0.01824 A11 A12 A13 A14 A15 1 -0.00056 -0.01311 -0.03309 -0.03290 -0.03938 A16 A17 A18 A19 A20 1 -0.03583 -0.02947 -0.03896 0.00202 0.00570 A21 A22 A23 A24 A25 1 -0.00508 0.01242 -0.01710 0.00236 0.01108 A26 A27 A28 A29 A30 1 -0.01369 0.00724 -0.00329 -0.00068 -0.00148 A31 A32 A33 A34 A35 1 0.01782 -0.00537 0.00429 -0.00062 -0.01590 A36 A37 A38 A39 A40 1 -0.00078 0.01249 -0.00267 -0.00172 -0.01999 A41 A42 A43 A44 A45 1 0.00919 0.00136 -0.00380 0.01769 -0.01495 A46 A47 A48 A49 A50 1 0.00845 -0.00459 -0.00148 0.01395 0.00704 A51 A52 A53 A54 D1 1 -0.01001 -0.01599 0.00707 -0.00251 -0.19106 D2 D3 D4 D5 D6 1 -0.14989 0.08969 0.13086 0.19401 0.16447 D7 D8 D9 D10 D11 1 -0.08179 -0.11133 0.10225 -0.07732 0.06437 D12 D13 D14 D15 D16 1 -0.11521 -0.08171 -0.06348 -0.05995 -0.04223 D17 D18 D19 D20 D21 1 -0.02400 -0.02047 -0.07993 0.09113 -0.05284 D22 D23 D24 D25 D26 1 0.11822 0.05995 0.04214 0.04097 0.03081 D27 D28 D29 D30 D31 1 0.01301 0.01183 -0.05998 -0.06762 -0.06600 D32 D33 D34 D35 D36 1 0.11537 0.10773 0.10935 0.05626 0.06415 D37 D38 D39 D40 D41 1 0.06885 -0.10985 -0.10196 -0.09726 0.00800 D42 D43 D44 D45 D46 1 0.01270 0.01914 -0.00552 -0.00082 0.00561 D47 D48 D49 D50 D51 1 -0.00553 -0.00083 0.00561 0.03180 0.03610 D52 D53 D54 D55 D56 1 0.02422 0.02013 0.02443 0.01255 0.01560 D57 D58 D59 D60 D61 1 0.01990 0.00802 0.00652 -0.00994 -0.01041 D62 D63 D64 D65 D66 1 0.01202 -0.00445 -0.00491 0.01824 0.00177 D67 D68 D69 D70 D71 1 0.00131 -0.04464 -0.03616 -0.04580 -0.02190 D72 D73 D74 D75 D76 1 -0.01343 -0.02306 -0.02096 -0.01248 -0.02211 RFO step: Lambda0=1.893511042D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57480 0.00000 0.00000 -0.00001 -0.00001 4.57479 R2 2.59920 0.00000 0.00000 0.00000 0.00000 2.59920 R3 2.53776 0.00000 0.00000 0.00000 0.00000 2.53776 R4 2.54158 0.00000 0.00000 0.00000 0.00000 2.54158 R5 2.59819 0.00000 0.00000 0.00000 0.00000 2.59819 R6 2.53963 0.00000 0.00000 0.00000 0.00000 2.53963 R7 2.54223 0.00000 0.00000 0.00000 0.00000 2.54223 R8 2.65810 0.00000 0.00000 -0.00001 -0.00001 2.65809 R9 2.86715 0.00000 0.00000 0.00000 0.00000 2.86714 R10 2.65766 0.00000 0.00000 0.00000 0.00000 2.65766 R11 2.87360 0.00000 0.00000 0.00000 0.00000 2.87361 R12 4.30181 0.00000 0.00000 0.00000 0.00000 4.30181 R13 2.87545 0.00000 0.00000 0.00000 0.00000 2.87544 R14 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R15 4.73824 0.00000 0.00000 -0.00003 -0.00003 4.73821 R16 2.86437 0.00000 0.00000 0.00000 0.00000 2.86436 R17 4.69523 0.00000 0.00000 0.00003 0.00003 4.69526 R18 2.05009 0.00000 0.00000 0.00000 0.00000 2.05009 R19 2.92446 0.00000 0.00000 0.00001 0.00001 2.92447 R20 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 R21 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 R22 2.93804 0.00000 0.00000 0.00000 0.00000 2.93804 R23 2.06995 0.00000 0.00000 0.00000 0.00000 2.06995 R24 2.06787 0.00000 0.00000 0.00000 0.00000 2.06787 R25 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R26 2.07212 0.00000 0.00000 0.00000 0.00000 2.07213 R27 2.92623 0.00000 0.00000 0.00000 0.00000 2.92623 R28 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 R29 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 R30 2.92255 0.00000 0.00000 0.00000 0.00000 2.92255 R31 2.07053 0.00000 0.00000 0.00000 0.00000 2.07053 R32 2.06679 0.00000 0.00000 0.00000 0.00000 2.06679 R33 2.07952 0.00000 0.00000 0.00000 0.00000 2.07952 R34 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R35 4.73613 0.00000 0.00000 0.00005 0.00005 4.73617 A1 2.12504 0.00000 0.00000 0.00000 0.00000 2.12503 A2 2.11799 0.00000 0.00000 0.00000 0.00000 2.11798 A3 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A4 2.12795 0.00000 0.00000 0.00000 0.00000 2.12796 A5 2.11737 0.00000 0.00000 -0.00001 -0.00001 2.11736 A6 1.90970 0.00000 0.00000 0.00000 0.00000 1.90970 A7 2.17362 0.00000 0.00000 -0.00001 -0.00001 2.17361 A8 2.15710 0.00000 0.00000 -0.00001 -0.00001 2.15709 A9 1.92590 0.00000 0.00000 0.00000 0.00000 1.92590 A10 2.17067 0.00000 0.00000 0.00000 0.00000 2.17068 A11 2.15826 0.00000 0.00000 0.00000 0.00000 2.15826 A12 1.93974 0.00000 0.00000 0.00000 0.00000 1.93974 A13 1.90638 0.00000 0.00000 0.00001 0.00001 1.90639 A14 2.11260 0.00000 0.00000 0.00000 0.00000 2.11259 A15 2.09847 0.00000 0.00000 -0.00001 -0.00001 2.09846 A16 1.89057 0.00000 0.00000 0.00000 0.00000 1.89057 A17 2.11273 0.00000 0.00000 -0.00001 -0.00001 2.11273 A18 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A19 1.78425 0.00000 0.00000 0.00002 0.00002 1.78426 A20 1.93856 0.00000 0.00000 -0.00001 -0.00001 1.93855 A21 1.96177 0.00000 0.00000 0.00000 0.00000 1.96177 A22 1.94349 0.00000 0.00000 0.00000 0.00000 1.94349 A23 1.97262 0.00000 0.00000 0.00000 0.00000 1.97262 A24 1.86483 0.00000 0.00000 -0.00001 -0.00001 1.86482 A25 1.84404 0.00000 0.00000 0.00002 0.00002 1.84406 A26 1.90517 0.00000 0.00000 0.00000 0.00000 1.90518 A27 1.96412 0.00000 0.00000 -0.00001 -0.00001 1.96411 A28 1.91032 0.00000 0.00000 0.00000 0.00000 1.91032 A29 1.96793 0.00000 0.00000 0.00000 0.00000 1.96793 A30 1.87170 0.00000 0.00000 -0.00001 -0.00001 1.87170 A31 1.82722 0.00000 0.00000 0.00001 0.00001 1.82723 A32 1.96066 0.00000 0.00000 0.00002 0.00002 1.96068 A33 1.93658 0.00000 0.00000 -0.00002 -0.00002 1.93656 A34 1.94576 0.00000 0.00000 0.00002 0.00002 1.94578 A35 1.95033 0.00000 0.00000 -0.00001 -0.00001 1.95031 A36 1.84599 0.00000 0.00000 -0.00001 -0.00001 1.84598 A37 1.80915 0.00000 0.00000 0.00000 0.00000 1.80915 A38 1.89593 0.00000 0.00000 -0.00001 -0.00001 1.89592 A39 1.98560 0.00000 0.00000 0.00001 0.00001 1.98561 A40 1.93948 0.00000 0.00000 -0.00001 -0.00001 1.93948 A41 1.97765 0.00000 0.00000 0.00001 0.00001 1.97766 A42 1.85641 0.00000 0.00000 0.00000 0.00000 1.85641 A43 1.83050 0.00000 0.00000 -0.00001 -0.00001 1.83049 A44 1.91697 0.00000 0.00000 0.00000 0.00000 1.91697 A45 1.96339 0.00000 0.00000 0.00000 0.00000 1.96339 A46 1.91258 0.00000 0.00000 0.00000 0.00000 1.91258 A47 1.96897 0.00000 0.00000 0.00000 0.00000 1.96897 A48 1.87146 0.00000 0.00000 0.00000 0.00000 1.87146 A49 1.80646 0.00000 0.00000 0.00000 0.00000 1.80646 A50 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A51 1.98965 0.00000 0.00000 0.00000 0.00000 1.98966 A52 1.93520 0.00000 0.00000 0.00000 0.00000 1.93520 A53 1.97367 0.00000 0.00000 0.00000 0.00000 1.97367 A54 1.85203 0.00000 0.00000 0.00000 0.00000 1.85203 D1 0.61476 0.00000 0.00000 0.00000 0.00000 0.61476 D2 -2.79646 0.00000 0.00000 -0.00004 -0.00004 -2.79651 D3 -3.10643 0.00000 0.00000 -0.00002 -0.00002 -3.10646 D4 -0.23447 0.00000 0.00000 -0.00007 -0.00007 -0.23454 D5 -0.59479 0.00000 0.00000 -0.00003 -0.00003 -0.59482 D6 2.74537 0.00000 0.00000 -0.00005 -0.00005 2.74532 D7 3.12486 0.00000 0.00000 -0.00001 -0.00001 3.12485 D8 0.18183 0.00000 0.00000 -0.00003 -0.00003 0.18181 D9 -3.08248 0.00000 0.00000 0.00001 0.00001 -3.08247 D10 -0.52839 0.00000 0.00000 0.00000 0.00000 -0.52838 D11 0.29803 0.00000 0.00000 0.00005 0.00005 0.29808 D12 2.85213 0.00000 0.00000 0.00004 0.00004 2.85217 D13 2.89986 0.00000 0.00000 0.00009 0.00009 2.89995 D14 -1.30869 0.00000 0.00000 0.00010 0.00010 -1.30859 D15 0.77965 0.00000 0.00000 0.00008 0.00008 0.77974 D16 -0.47795 0.00000 0.00000 0.00005 0.00005 -0.47790 D17 1.59669 0.00000 0.00000 0.00006 0.00006 1.59675 D18 -2.59815 0.00000 0.00000 0.00004 0.00004 -2.59811 D19 3.08777 0.00000 0.00000 0.00000 0.00000 3.08777 D20 0.54899 0.00000 0.00000 0.00001 0.00001 0.54900 D21 -0.23079 0.00000 0.00000 0.00002 0.00002 -0.23077 D22 -2.76957 0.00000 0.00000 0.00003 0.00003 -2.76954 D23 2.86995 0.00000 0.00000 -0.00002 -0.00002 2.86994 D24 -1.34942 0.00000 0.00000 -0.00003 -0.00003 -1.34944 D25 0.71444 0.00000 0.00000 -0.00003 -0.00003 0.71441 D26 -0.09617 0.00000 0.00000 -0.00003 -0.00003 -0.09621 D27 1.96764 0.00000 0.00000 -0.00005 -0.00005 1.96760 D28 -2.25169 0.00000 0.00000 -0.00005 -0.00005 -2.25173 D29 0.01324 0.00000 0.00000 -0.00013 -0.00013 0.01310 D30 -2.10098 0.00000 0.00000 -0.00017 -0.00017 -2.10115 D31 2.11988 0.00000 0.00000 -0.00016 -0.00016 2.11973 D32 -2.54640 0.00000 0.00000 -0.00013 -0.00013 -2.54652 D33 1.62257 0.00000 0.00000 -0.00017 -0.00017 1.62240 D34 -0.43975 0.00000 0.00000 -0.00015 -0.00015 -0.43990 D35 0.45928 0.00000 0.00000 0.00001 0.00001 0.45929 D36 -1.60369 0.00000 0.00000 0.00001 0.00001 -1.60368 D37 2.61036 0.00000 0.00000 0.00001 0.00001 2.61037 D38 3.00187 0.00000 0.00000 -0.00001 -0.00001 3.00186 D39 0.93889 0.00000 0.00000 0.00000 0.00000 0.93889 D40 -1.13024 0.00000 0.00000 0.00000 0.00000 -1.13024 D41 0.46233 0.00000 0.00000 -0.00013 -0.00013 0.46221 D42 -1.59041 0.00000 0.00000 -0.00014 -0.00014 -1.59055 D43 2.61691 0.00000 0.00000 -0.00013 -0.00013 2.61678 D44 -1.60882 0.00000 0.00000 -0.00013 -0.00013 -1.60895 D45 2.62162 0.00000 0.00000 -0.00014 -0.00014 2.62148 D46 0.54575 0.00000 0.00000 -0.00013 -0.00013 0.54563 D47 2.57506 0.00000 0.00000 -0.00012 -0.00012 2.57494 D48 0.52232 0.00000 0.00000 -0.00013 -0.00013 0.52218 D49 -1.55355 0.00000 0.00000 -0.00012 -0.00012 -1.55367 D50 -0.30521 0.00000 0.00000 0.00016 0.00016 -0.30505 D51 1.81882 0.00000 0.00000 0.00020 0.00020 1.81902 D52 -2.40272 0.00000 0.00000 0.00019 0.00019 -2.40253 D53 1.74407 0.00000 0.00000 0.00018 0.00018 1.74425 D54 -2.41508 0.00000 0.00000 0.00021 0.00021 -2.41487 D55 -0.35343 0.00000 0.00000 0.00020 0.00020 -0.35323 D56 -2.45737 0.00000 0.00000 0.00016 0.00016 -2.45721 D57 -0.33334 0.00000 0.00000 0.00020 0.00020 -0.33314 D58 1.72831 0.00000 0.00000 0.00019 0.00019 1.72850 D59 0.37306 0.00000 0.00000 0.00004 0.00004 0.37309 D60 -1.68082 0.00000 0.00000 0.00004 0.00004 -1.68078 D61 2.51934 0.00000 0.00000 0.00004 0.00004 2.51938 D62 -1.66035 0.00000 0.00000 0.00005 0.00005 -1.66030 D63 2.56896 0.00000 0.00000 0.00005 0.00005 2.56901 D64 0.48594 0.00000 0.00000 0.00005 0.00005 0.48599 D65 2.53377 0.00000 0.00000 0.00005 0.00005 2.53383 D66 0.47990 0.00000 0.00000 0.00006 0.00006 0.47995 D67 -1.60312 0.00000 0.00000 0.00005 0.00005 -1.60307 D68 -0.50513 0.00000 0.00000 -0.00003 -0.00003 -0.50516 D69 1.53878 0.00000 0.00000 -0.00003 -0.00003 1.53875 D70 -2.66672 0.00000 0.00000 -0.00003 -0.00003 -2.66675 D71 1.55173 0.00000 0.00000 -0.00003 -0.00003 1.55170 D72 -2.68753 0.00000 0.00000 -0.00004 -0.00004 -2.68757 D73 -0.60985 0.00000 0.00000 -0.00004 -0.00004 -0.60989 D74 -2.64782 0.00000 0.00000 -0.00003 -0.00003 -2.64785 D75 -0.60390 0.00000 0.00000 -0.00003 -0.00003 -0.60393 D76 1.47378 0.00000 0.00000 -0.00003 -0.00003 1.47375 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.386042D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4209 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3754 -DE/DX = 0.0 ! ! R3 R(1,13) 1.3429 -DE/DX = 0.0 ! ! R4 R(1,16) 1.3449 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3749 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3439 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3453 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4066 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5172 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4064 -DE/DX = 0.0 ! ! R11 R(4,10) 1.5206 -DE/DX = 0.0 ! ! R12 R(5,6) 2.2764 -DE/DX = 0.0 ! ! R13 R(5,9) 1.5216 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0843 -DE/DX = 0.0 ! ! R15 R(5,30) 2.5074 -DE/DX = 0.0 ! ! R16 R(6,12) 1.5158 -DE/DX = 0.0 ! ! R17 R(6,20) 2.4846 -DE/DX = 0.0 ! ! R18 R(6,30) 1.0849 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5476 -DE/DX = 0.0 ! ! R20 R(7,18) 1.0979 -DE/DX = 0.0 ! ! R21 R(7,19) 1.0939 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5547 -DE/DX = 0.0 ! ! R23 R(8,17) 1.0954 -DE/DX = 0.0 ! ! R24 R(8,23) 1.0943 -DE/DX = 0.0 ! ! R25 R(9,21) 1.0962 -DE/DX = 0.0 ! ! R26 R(9,22) 1.0965 -DE/DX = 0.0 ! ! R27 R(10,11) 1.5485 -DE/DX = 0.0 ! ! R28 R(10,26) 1.0991 -DE/DX = 0.0 ! ! R29 R(10,27) 1.0942 -DE/DX = 0.0 ! ! R30 R(11,12) 1.5465 -DE/DX = 0.0 ! ! R31 R(11,24) 1.0957 -DE/DX = 0.0 ! ! R32 R(11,25) 1.0937 -DE/DX = 0.0 ! ! R33 R(12,28) 1.1004 -DE/DX = 0.0 ! ! R34 R(12,29) 1.0954 -DE/DX = 0.0 ! ! R35 R(13,14) 2.5063 -DE/DX = 0.0 ! ! A1 A(3,1,13) 121.7556 -DE/DX = 0.0 ! ! A2 A(3,1,16) 121.3518 -DE/DX = 0.0 ! ! A3 A(13,1,16) 109.4951 -DE/DX = 0.0 ! ! A4 A(4,2,14) 121.9228 -DE/DX = 0.0 ! ! A5 A(4,2,15) 121.3165 -DE/DX = 0.0 ! ! A6 A(14,2,15) 109.418 -DE/DX = 0.0 ! ! A7 A(1,3,5) 124.539 -DE/DX = 0.0 ! ! A8 A(1,3,7) 123.5926 -DE/DX = 0.0 ! ! A9 A(5,3,7) 110.3457 -DE/DX = 0.0 ! ! A10 A(2,4,6) 124.3704 -DE/DX = 0.0 ! ! A11 A(2,4,10) 123.659 -DE/DX = 0.0 ! ! A12 A(6,4,10) 111.1389 -DE/DX = 0.0 ! ! A13 A(3,5,9) 109.2276 -DE/DX = 0.0 ! ! A14 A(3,5,20) 121.0428 -DE/DX = 0.0 ! ! A15 A(9,5,20) 120.2334 -DE/DX = 0.0 ! ! A16 A(4,6,12) 108.3218 -DE/DX = 0.0 ! ! A17 A(4,6,30) 121.0507 -DE/DX = 0.0 ! ! A18 A(12,6,30) 120.5169 -DE/DX = 0.0 ! ! A19 A(3,7,8) 102.2298 -DE/DX = 0.0 ! ! A20 A(3,7,18) 111.0714 -DE/DX = 0.0 ! ! A21 A(3,7,19) 112.4012 -DE/DX = 0.0 ! ! A22 A(8,7,18) 111.3537 -DE/DX = 0.0 ! ! A23 A(8,7,19) 113.0228 -DE/DX = 0.0 ! ! A24 A(18,7,19) 106.8468 -DE/DX = 0.0 ! ! A25 A(7,8,9) 105.6555 -DE/DX = 0.0 ! ! A26 A(7,8,17) 109.1584 -DE/DX = 0.0 ! ! A27 A(7,8,23) 112.5359 -DE/DX = 0.0 ! ! A28 A(9,8,17) 109.453 -DE/DX = 0.0 ! ! A29 A(9,8,23) 112.7543 -DE/DX = 0.0 ! ! A30 A(17,8,23) 107.2408 -DE/DX = 0.0 ! ! A31 A(5,9,8) 104.6921 -DE/DX = 0.0 ! ! A32 A(5,9,21) 112.3376 -DE/DX = 0.0 ! ! A33 A(5,9,22) 110.9581 -DE/DX = 0.0 ! ! A34 A(8,9,21) 111.4837 -DE/DX = 0.0 ! ! A35 A(8,9,22) 111.7455 -DE/DX = 0.0 ! ! A36 A(21,9,22) 105.7673 -DE/DX = 0.0 ! ! A37 A(4,10,11) 103.6566 -DE/DX = 0.0 ! ! A38 A(4,10,26) 108.6289 -DE/DX = 0.0 ! ! A39 A(4,10,27) 113.7665 -DE/DX = 0.0 ! ! A40 A(11,10,26) 111.1242 -DE/DX = 0.0 ! ! A41 A(11,10,27) 113.311 -DE/DX = 0.0 ! ! A42 A(26,10,27) 106.3647 -DE/DX = 0.0 ! ! A43 A(10,11,12) 104.8799 -DE/DX = 0.0 ! ! A44 A(10,11,24) 109.8345 -DE/DX = 0.0 ! ! A45 A(10,11,25) 112.4939 -DE/DX = 0.0 ! ! A46 A(12,11,24) 109.5829 -DE/DX = 0.0 ! ! A47 A(12,11,25) 112.8135 -DE/DX = 0.0 ! ! A48 A(24,11,25) 107.2267 -DE/DX = 0.0 ! ! A49 A(6,12,11) 103.5024 -DE/DX = 0.0 ! ! A50 A(6,12,28) 109.3153 -DE/DX = 0.0 ! ! A51 A(6,12,29) 113.9987 -DE/DX = 0.0 ! ! A52 A(11,12,28) 110.8788 -DE/DX = 0.0 ! ! A53 A(11,12,29) 113.0828 -DE/DX = 0.0 ! ! A54 A(28,12,29) 106.1135 -DE/DX = 0.0 ! ! D1 D(13,1,3,5) 35.2231 -DE/DX = 0.0 ! ! D2 D(13,1,3,7) -160.2256 -DE/DX = 0.0 ! ! D3 D(16,1,3,5) -177.9855 -DE/DX = 0.0 ! ! D4 D(16,1,3,7) -13.4342 -DE/DX = 0.0 ! ! D5 D(14,2,4,6) -34.0788 -DE/DX = 0.0 ! ! D6 D(14,2,4,10) 157.2983 -DE/DX = 0.0 ! ! D7 D(15,2,4,6) 179.0412 -DE/DX = 0.0 ! ! D8 D(15,2,4,10) 10.4182 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) -176.6133 -DE/DX = 0.0 ! ! D10 D(1,3,5,20) -30.2743 -DE/DX = 0.0 ! ! D11 D(7,3,5,9) 17.0758 -DE/DX = 0.0 ! ! D12 D(7,3,5,20) 163.4148 -DE/DX = 0.0 ! ! D13 D(1,3,7,8) 166.1499 -DE/DX = 0.0 ! ! D14 D(1,3,7,18) -74.9822 -DE/DX = 0.0 ! ! D15 D(1,3,7,19) 44.6709 -DE/DX = 0.0 ! ! D16 D(5,3,7,8) -27.3843 -DE/DX = 0.0 ! ! D17 D(5,3,7,18) 91.4837 -DE/DX = 0.0 ! ! D18 D(5,3,7,19) -148.8632 -DE/DX = 0.0 ! ! D19 D(2,4,6,12) 176.916 -DE/DX = 0.0 ! ! D20 D(2,4,6,30) 31.4547 -DE/DX = 0.0 ! ! D21 D(10,4,6,12) -13.2231 -DE/DX = 0.0 ! ! D22 D(10,4,6,30) -158.6845 -DE/DX = 0.0 ! ! D23 D(2,4,10,11) 164.4362 -DE/DX = 0.0 ! ! D24 D(2,4,10,26) -77.3159 -DE/DX = 0.0 ! ! D25 D(2,4,10,27) 40.9343 -DE/DX = 0.0 ! ! D26 D(6,4,10,11) -5.5102 -DE/DX = 0.0 ! ! D27 D(6,4,10,26) 112.7377 -DE/DX = 0.0 ! ! D28 D(6,4,10,27) -129.0121 -DE/DX = 0.0 ! ! D29 D(3,5,9,8) 0.7585 -DE/DX = 0.0 ! ! D30 D(3,5,9,21) -120.3773 -DE/DX = 0.0 ! ! D31 D(3,5,9,22) 121.4604 -DE/DX = 0.0 ! ! D32 D(20,5,9,8) -145.8979 -DE/DX = 0.0 ! ! D33 D(20,5,9,21) 92.9664 -DE/DX = 0.0 ! ! D34 D(20,5,9,22) -25.196 -DE/DX = 0.0 ! ! D35 D(4,6,12,11) 26.315 -DE/DX = 0.0 ! ! D36 D(4,6,12,28) -91.8847 -DE/DX = 0.0 ! ! D37 D(4,6,12,29) 149.5628 -DE/DX = 0.0 ! ! D38 D(30,6,12,11) 171.9944 -DE/DX = 0.0 ! ! D39 D(30,6,12,28) 53.7947 -DE/DX = 0.0 ! ! D40 D(30,6,12,29) -64.7578 -DE/DX = 0.0 ! ! D41 D(3,7,8,9) 26.4898 -DE/DX = 0.0 ! ! D42 D(3,7,8,17) -91.124 -DE/DX = 0.0 ! ! D43 D(3,7,8,23) 149.9377 -DE/DX = 0.0 ! ! D44 D(18,7,8,9) -92.1786 -DE/DX = 0.0 ! ! D45 D(18,7,8,17) 150.2077 -DE/DX = 0.0 ! ! D46 D(18,7,8,23) 31.2694 -DE/DX = 0.0 ! ! D47 D(19,7,8,9) 147.5403 -DE/DX = 0.0 ! ! D48 D(19,7,8,17) 29.9265 -DE/DX = 0.0 ! ! D49 D(19,7,8,23) -89.0118 -DE/DX = 0.0 ! ! D50 D(7,8,9,5) -17.4875 -DE/DX = 0.0 ! ! D51 D(7,8,9,21) 104.2106 -DE/DX = 0.0 ! ! D52 D(7,8,9,22) -137.6655 -DE/DX = 0.0 ! ! D53 D(17,8,9,5) 99.9281 -DE/DX = 0.0 ! ! D54 D(17,8,9,21) -138.3738 -DE/DX = 0.0 ! ! D55 D(17,8,9,22) -20.2499 -DE/DX = 0.0 ! ! D56 D(23,8,9,5) -140.7971 -DE/DX = 0.0 ! ! D57 D(23,8,9,21) -19.099 -DE/DX = 0.0 ! ! D58 D(23,8,9,22) 99.0248 -DE/DX = 0.0 ! ! D59 D(4,10,11,12) 21.3746 -DE/DX = 0.0 ! ! D60 D(4,10,11,24) -96.304 -DE/DX = 0.0 ! ! D61 D(4,10,11,25) 144.3478 -DE/DX = 0.0 ! ! D62 D(26,10,11,12) -95.131 -DE/DX = 0.0 ! ! D63 D(26,10,11,24) 147.1904 -DE/DX = 0.0 ! ! D64 D(26,10,11,25) 27.8421 -DE/DX = 0.0 ! ! D65 D(27,10,11,12) 145.1746 -DE/DX = 0.0 ! ! D66 D(27,10,11,24) 27.496 -DE/DX = 0.0 ! ! D67 D(27,10,11,25) -91.8522 -DE/DX = 0.0 ! ! D68 D(10,11,12,6) -28.942 -DE/DX = 0.0 ! ! D69 D(10,11,12,28) 88.1658 -DE/DX = 0.0 ! ! D70 D(10,11,12,29) -152.7916 -DE/DX = 0.0 ! ! D71 D(24,11,12,6) 88.9077 -DE/DX = 0.0 ! ! D72 D(24,11,12,28) -153.9844 -DE/DX = 0.0 ! ! D73 D(24,11,12,29) -34.9418 -DE/DX = 0.0 ! ! D74 D(25,11,12,6) -151.7088 -DE/DX = 0.0 ! ! D75 D(25,11,12,28) -34.6009 -DE/DX = 0.0 ! ! D76 D(25,11,12,29) 84.4417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001542 -0.018010 0.009476 2 6 0 -0.006174 0.011890 2.430160 3 6 0 1.350885 -0.014531 -0.257148 4 6 0 1.343567 0.016462 2.691958 5 6 0 2.225168 1.038561 0.067140 6 6 0 2.216382 1.062691 2.343415 7 6 0 2.137334 -1.259133 -0.623813 8 6 0 3.461732 -0.664110 -1.159394 9 6 0 3.616133 0.714784 -0.457943 10 6 0 2.114228 -1.205596 3.166318 11 6 0 3.594700 -0.819655 2.927378 12 6 0 3.597738 0.725774 2.868640 13 9 0 -0.734328 1.103559 -0.053954 14 9 0 -0.738115 1.138784 2.452046 15 9 0 -0.781742 -1.031934 2.774737 16 9 0 -0.768859 -1.078032 -0.293363 17 1 0 3.377506 -0.515585 -2.241375 18 1 0 2.310313 -1.890654 0.257466 19 1 0 1.617723 -1.878590 -1.360694 20 1 0 1.877578 2.065286 0.095463 21 1 0 4.364952 0.676792 0.341776 22 1 0 3.962462 1.488105 -1.153922 23 1 0 4.317553 -1.324202 -0.988285 24 1 0 3.934104 -1.224313 1.967396 25 1 0 4.260287 -1.215989 3.699448 26 1 0 1.911547 -1.355004 4.236164 27 1 0 1.822195 -2.133161 2.664745 28 1 0 3.719860 1.156216 3.874008 29 1 0 4.415676 1.130924 2.263057 30 1 0 1.873515 2.091564 2.315344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.420882 0.000000 3 C 1.375437 3.010636 0.000000 4 C 2.999655 1.374903 2.949278 0.000000 5 C 2.462555 3.408343 1.406604 2.951538 0.000000 6 C 3.394216 2.459972 2.944897 1.406372 2.276419 7 C 2.550108 3.941685 1.517228 3.640268 2.400944 8 C 3.708992 5.036691 2.385724 4.447777 2.435686 9 C 3.717625 4.685756 2.388215 3.946402 1.521621 10 C 3.979882 2.553489 3.704247 1.520646 3.827983 11 C 4.697614 3.728939 3.977956 2.412906 3.675533 12 C 4.654101 3.700010 3.920070 2.369731 3.135313 13 F 1.342924 2.809408 2.374769 3.611019 2.962685 14 F 2.802037 1.343915 3.610233 2.377092 3.805110 15 F 3.047663 1.345290 3.843895 2.371271 4.545276 16 F 1.344945 3.031039 2.371847 3.817382 3.684308 17 H 4.087914 5.792302 2.880175 5.362626 3.012058 18 H 2.983073 3.702214 2.169140 3.240130 2.936627 19 H 2.819781 4.536687 2.182598 4.482228 3.304159 20 H 2.804822 3.635350 2.174254 3.350318 1.084336 21 H 4.430860 4.889805 3.149800 3.884348 2.187460 22 H 4.394401 5.547516 3.143637 4.880076 2.170547 23 H 4.618400 5.671466 3.324293 4.917943 3.327859 24 H 4.555618 4.155495 3.617345 2.962329 3.413507 25 H 5.760899 4.617517 5.055964 3.322834 4.734804 26 H 4.827066 2.967777 4.722400 2.141984 4.817496 27 H 3.852155 2.828287 3.639805 2.202432 4.119436 28 H 5.489928 4.156622 4.903993 2.888434 4.091478 29 H 5.087559 4.564309 4.129945 3.296033 3.103048 30 H 3.643023 2.805613 3.365486 2.174565 2.507369 6 7 8 9 10 6 C 0.000000 7 C 3.768495 0.000000 8 C 4.099074 1.547557 0.000000 9 C 3.150864 2.471985 1.554742 0.000000 10 C 2.415105 3.790580 4.562978 4.367934 0.000000 11 C 2.404994 3.863679 4.091892 3.716901 1.548497 12 C 1.515757 4.274327 4.263254 3.326652 2.453488 13 F 3.802070 3.762114 4.685464 4.386442 4.880228 14 F 2.957473 4.845526 5.825088 5.254264 3.760607 15 F 3.682694 4.485841 5.798255 5.730842 2.927480 16 F 4.521831 2.930521 4.338116 4.740194 4.505315 17 H 4.985926 2.169653 1.095370 2.179767 5.595992 18 H 3.616940 1.097904 2.199471 3.000881 2.994858 19 H 4.767593 1.093944 2.217172 3.396202 4.603615 20 H 2.484607 3.411246 3.396147 2.269954 4.492752 21 H 2.961727 3.105230 2.206204 1.096231 4.072737 22 H 3.932065 3.340573 2.209703 1.096520 5.416316 23 H 4.605692 2.211431 1.094271 2.220522 4.704193 24 H 2.884847 3.153404 3.211507 3.121453 2.179384 25 H 3.347948 4.816573 4.954857 4.628900 2.211313 26 H 3.085559 4.866164 5.656188 5.405948 1.099078 27 H 3.236063 3.417287 4.412509 4.591316 1.094182 28 H 2.147536 5.344970 5.358671 4.355619 2.942284 29 H 2.201819 4.386027 3.980619 2.866405 3.401745 30 H 1.084863 4.464910 4.710624 3.552937 3.413703 11 12 13 14 15 11 C 0.000000 12 C 1.546547 0.000000 13 F 5.597104 5.239377 0.000000 14 F 4.778568 4.375357 2.506250 0.000000 15 F 4.384246 4.719979 3.544584 2.195005 0.000000 16 F 5.429602 5.684994 2.194960 3.528808 3.068474 17 H 5.182242 5.263243 4.930884 6.457823 6.536616 18 H 3.150416 3.914255 4.281605 4.825618 4.078586 19 H 4.839146 5.347002 4.016582 5.402916 4.855518 20 H 4.392167 3.527570 2.787346 3.640568 4.882956 21 H 3.085122 2.641223 5.132387 5.541477 5.943695 22 H 4.702979 4.110375 4.839178 5.934682 6.655256 23 H 4.013664 4.426783 5.682297 6.592568 6.344176 24 H 1.095677 2.174447 5.594560 5.258207 4.788321 25 H 1.093700 2.213516 6.664421 5.664361 5.129427 26 H 2.198301 3.007158 5.608057 4.052501 3.081225 27 H 2.221722 3.371592 4.939989 4.160054 2.829362 28 H 2.194502 1.100436 5.938978 4.679298 5.124531 29 H 2.218125 1.095399 5.647285 5.157261 5.652692 30 H 3.436897 2.268141 3.659314 2.783360 4.125249 16 17 18 19 20 16 F 0.000000 17 H 4.615565 0.000000 18 H 3.231884 3.045312 0.000000 19 H 2.734203 2.393787 1.760189 0.000000 20 H 4.127379 3.790975 3.982834 4.212134 0.000000 21 H 5.462493 3.011559 3.289443 4.120152 2.859303 22 H 5.450782 2.353615 4.017167 4.107942 2.498168 23 H 5.139563 1.762891 2.429357 2.781208 4.314698 24 H 5.220181 4.304166 2.450422 4.107295 4.307539 25 H 6.422919 6.046755 4.013080 5.746931 5.425198 26 H 5.270475 6.694189 4.034349 5.628969 5.370748 27 H 4.071518 5.394956 2.468210 4.038659 4.922523 28 H 6.519774 6.349018 4.934533 6.405554 4.300909 29 H 6.188229 4.907005 4.193433 5.478803 3.466040 30 H 4.881991 5.461035 4.503745 5.416716 2.220040 21 22 23 24 25 21 H 0.000000 22 H 1.748526 0.000000 23 H 2.403183 2.839471 0.000000 24 H 2.538202 4.135292 2.982123 0.000000 25 H 3.855844 5.563814 4.689332 1.762518 0.000000 26 H 5.031267 6.429817 5.751928 3.042224 2.413290 27 H 4.444956 5.681244 4.497316 2.402594 2.802875 28 H 3.622520 5.044709 5.491047 3.057448 2.439239 29 H 1.974874 3.465361 4.075352 2.422079 2.755969 30 H 3.479053 4.094346 5.343664 3.919456 4.307241 26 27 28 29 30 26 H 0.000000 27 H 1.755810 0.000000 28 H 3.115667 3.985405 0.000000 29 H 4.042728 4.188287 1.754982 0.000000 30 H 3.945862 4.239460 2.591004 2.718114 0.000000 Stoichiometry C12H14F4 Framework group C1[X(C12H14F4)] Deg. of freedom 84 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 1.171997 -1.394392 0.008432 2 6 0 1.599500 0.988426 0.017819 3 6 0 -0.202950 -1.422990 0.031433 4 6 0 0.315747 1.480312 0.037464 5 6 0 -0.992904 -0.945621 1.092859 6 6 0 -0.589455 1.294757 1.097681 7 6 0 -1.058473 -1.655305 -1.199864 8 6 0 -2.447140 -1.949507 -0.583439 9 6 0 -2.458233 -1.223532 0.791355 10 6 0 -0.378170 2.073666 -1.178585 11 6 0 -1.872071 2.097396 -0.771721 12 6 0 -1.863496 2.049479 0.774061 13 9 0 1.901449 -1.577628 1.120983 14 9 0 2.339941 0.889925 1.135026 15 9 0 2.408282 1.186950 -1.038716 16 9 0 1.863272 -1.832668 -1.058775 17 1 0 -2.549605 -3.028779 -0.426887 18 1 0 -1.084985 -0.761241 -1.836526 19 1 0 -0.683186 -2.474874 -1.819687 20 1 0 -0.631254 -0.971748 2.114775 21 1 0 -3.057598 -0.306335 0.756212 22 1 0 -2.909014 -1.844202 1.574888 23 1 0 -3.269563 -1.636619 -1.233940 24 1 0 -2.378355 1.208360 -1.163892 25 1 0 -2.399304 2.970752 -1.165997 26 1 0 0.004717 3.091236 -1.339590 27 1 0 -0.190553 1.523421 -2.105550 28 1 0 -1.803481 3.063394 1.197538 29 1 0 -2.768219 1.597367 1.194741 30 1 0 -0.242198 1.213923 2.122282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6390612 0.5470432 0.3911448 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -24.74104 -24.74096 -24.73946 -24.73906 -10.35620 Alpha occ. eigenvalues -- -10.35557 -10.21657 -10.21589 -10.20968 -10.20874 Alpha occ. eigenvalues -- -10.20629 -10.20424 -10.20369 -10.20209 -10.20132 Alpha occ. eigenvalues -- -10.19986 -1.28011 -1.27378 -1.22311 -1.21817 Alpha occ. eigenvalues -- -0.87357 -0.85835 -0.77502 -0.76034 -0.73526 Alpha occ. eigenvalues -- -0.71808 -0.67599 -0.66258 -0.60119 -0.59464 Alpha occ. eigenvalues -- -0.59418 -0.58110 -0.56244 -0.55637 -0.54235 Alpha occ. eigenvalues -- -0.53812 -0.51298 -0.49601 -0.48849 -0.46927 Alpha occ. eigenvalues -- -0.45865 -0.45379 -0.45093 -0.43047 -0.42869 Alpha occ. eigenvalues -- -0.42720 -0.41738 -0.40308 -0.40149 -0.38919 Alpha occ. eigenvalues -- -0.38851 -0.37723 -0.37004 -0.36824 -0.36107 Alpha occ. eigenvalues -- -0.35859 -0.35460 -0.35077 -0.31077 -0.23547 Alpha occ. eigenvalues -- -0.22123 Alpha virt. eigenvalues -- -0.04046 -0.03422 -0.00639 0.00714 0.00938 Alpha virt. eigenvalues -- 0.01383 0.02848 0.03197 0.03470 0.03603 Alpha virt. eigenvalues -- 0.04444 0.05827 0.06199 0.06810 0.07041 Alpha virt. eigenvalues -- 0.07389 0.08112 0.08376 0.08818 0.09673 Alpha virt. eigenvalues -- 0.09968 0.10440 0.10864 0.11190 0.11416 Alpha virt. eigenvalues -- 0.11734 0.12002 0.12349 0.13219 0.13624 Alpha virt. eigenvalues -- 0.14165 0.14598 0.14832 0.15512 0.15839 Alpha virt. eigenvalues -- 0.16575 0.17054 0.17277 0.17531 0.17987 Alpha virt. eigenvalues -- 0.18512 0.19013 0.19253 0.19441 0.19725 Alpha virt. eigenvalues -- 0.20433 0.20599 0.20788 0.21243 0.22139 Alpha virt. eigenvalues -- 0.22231 0.22625 0.22829 0.23649 0.23960 Alpha virt. eigenvalues -- 0.24570 0.25215 0.25830 0.26255 0.26691 Alpha virt. eigenvalues -- 0.27453 0.27999 0.28833 0.29795 0.30318 Alpha virt. eigenvalues -- 0.30510 0.31471 0.32515 0.33584 0.33805 Alpha virt. eigenvalues -- 0.34147 0.35084 0.35890 0.36567 0.37297 Alpha virt. eigenvalues -- 0.37697 0.38341 0.38432 0.38753 0.40106 Alpha virt. eigenvalues -- 0.40553 0.40980 0.41699 0.42396 0.43293 Alpha virt. eigenvalues -- 0.43636 0.44747 0.45577 0.46624 0.47326 Alpha virt. eigenvalues -- 0.48464 0.48960 0.49625 0.50855 0.51018 Alpha virt. eigenvalues -- 0.54102 0.56811 0.59731 0.64026 0.64519 Alpha virt. eigenvalues -- 0.66478 0.66961 0.68765 0.71310 0.71619 Alpha virt. eigenvalues -- 0.72383 0.72728 0.73637 0.74447 0.75256 Alpha virt. eigenvalues -- 0.75716 0.76601 0.77775 0.78036 0.78922 Alpha virt. eigenvalues -- 0.79163 0.80864 0.82363 0.83171 0.84553 Alpha virt. eigenvalues -- 0.85855 0.88576 0.89249 0.90623 0.91702 Alpha virt. eigenvalues -- 0.92751 0.93246 0.95619 0.95944 0.97368 Alpha virt. eigenvalues -- 0.97508 0.98364 0.99667 1.00608 1.02068 Alpha virt. eigenvalues -- 1.02877 1.04588 1.06134 1.08352 1.10395 Alpha virt. eigenvalues -- 1.11883 1.13015 1.13391 1.15514 1.16544 Alpha virt. eigenvalues -- 1.17513 1.18759 1.20947 1.21859 1.25586 Alpha virt. eigenvalues -- 1.28826 1.29752 1.30618 1.31724 1.36292 Alpha virt. eigenvalues -- 1.38414 1.42973 1.44610 1.47467 1.51778 Alpha virt. eigenvalues -- 1.52738 1.55118 1.57188 1.58655 1.59689 Alpha virt. eigenvalues -- 1.60538 1.60965 1.63380 1.64043 1.65012 Alpha virt. eigenvalues -- 1.65926 1.67333 1.68008 1.68870 1.70884 Alpha virt. eigenvalues -- 1.71072 1.71813 1.72056 1.73409 1.74054 Alpha virt. eigenvalues -- 1.74719 1.75702 1.76037 1.77989 1.78818 Alpha virt. eigenvalues -- 1.79881 1.80540 1.81698 1.81881 1.82961 Alpha virt. eigenvalues -- 1.83853 1.84332 1.85163 1.85483 1.86656 Alpha virt. eigenvalues -- 1.87204 1.88454 1.89493 1.90826 1.93481 Alpha virt. eigenvalues -- 1.93645 1.95205 1.95472 1.96962 1.99116 Alpha virt. eigenvalues -- 2.00884 2.00938 2.02369 2.04467 2.05903 Alpha virt. eigenvalues -- 2.06513 2.07008 2.07715 2.09823 2.10821 Alpha virt. eigenvalues -- 2.11113 2.11509 2.12628 2.14395 2.17200 Alpha virt. eigenvalues -- 2.19802 2.20637 2.21689 2.23359 2.24348 Alpha virt. eigenvalues -- 2.26047 2.26750 2.28461 2.29802 2.31685 Alpha virt. eigenvalues -- 2.32841 2.34382 2.37092 2.37272 2.39334 Alpha virt. eigenvalues -- 2.41964 2.42527 2.42851 2.44885 2.46675 Alpha virt. eigenvalues -- 2.47439 2.48136 2.48652 2.49851 2.51038 Alpha virt. eigenvalues -- 2.51289 2.52409 2.53762 2.54644 2.55134 Alpha virt. eigenvalues -- 2.56504 2.57218 2.59998 2.61661 2.63293 Alpha virt. eigenvalues -- 2.64645 2.65511 2.68958 2.70477 2.72074 Alpha virt. eigenvalues -- 2.73238 2.74932 2.76468 2.76946 2.79651 Alpha virt. eigenvalues -- 2.80391 2.82194 2.83058 2.83812 2.85605 Alpha virt. eigenvalues -- 2.88175 2.90669 2.94880 2.99923 3.03981 Alpha virt. eigenvalues -- 3.05175 3.08790 3.11472 3.14543 3.23096 Alpha virt. eigenvalues -- 3.27328 3.29098 3.29419 3.33015 3.33607 Alpha virt. eigenvalues -- 3.35448 3.37877 3.44188 3.46186 3.46937 Alpha virt. eigenvalues -- 3.47497 3.49620 3.50482 3.52261 3.54761 Alpha virt. eigenvalues -- 3.55914 3.58773 4.34869 4.39692 4.43561 Alpha virt. eigenvalues -- 4.46473 4.49883 4.55833 4.58739 4.71748 Alpha virt. eigenvalues -- 4.75758 4.77520 4.88782 4.91080 5.97328 Alpha virt. eigenvalues -- 6.10048 7.01427 7.44023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.812588 -1.157924 -4.249512 1.195135 -0.714465 -0.306205 2 C -1.157924 8.422231 1.387540 -2.870004 -0.018578 0.174101 3 C -4.249512 1.387540 12.862965 -1.445559 -2.500250 0.658068 4 C 1.195135 -2.870004 -1.445559 12.151343 0.732216 -4.103880 5 C -0.714465 -0.018578 -2.500250 0.732216 12.933128 -1.345885 6 C -0.306205 0.174101 0.658068 -4.103880 -1.345885 12.673024 7 C 0.891542 -0.441870 -1.739279 0.059511 -1.292885 0.487734 8 C -0.420001 0.076245 0.173320 0.127692 0.752091 -0.293884 9 C -0.252188 0.088828 1.059780 -0.233436 -2.575180 0.481067 10 C -0.109250 0.090703 0.274400 -0.935767 -0.083354 -0.544521 11 C 0.014656 -0.079569 -0.022872 -0.196743 -0.026342 0.416015 12 C 0.157696 -0.507997 -0.305212 1.520607 0.518296 -2.210434 13 F 0.272225 0.004529 -0.164297 -0.050789 -0.064353 0.024755 14 F 0.011955 0.250236 -0.049812 -0.147263 -0.003811 -0.039063 15 F -0.005246 0.252880 -0.045460 -0.191443 0.002516 0.015250 16 F 0.332549 -0.071018 -0.262427 -0.004090 -0.023152 0.038463 17 H -0.019506 0.001666 0.049406 -0.003406 0.076481 0.003245 18 H -0.062027 0.026857 0.105452 -0.023666 0.076092 -0.016308 19 H -0.034028 -0.003452 -0.097602 0.006183 -0.031299 0.000111 20 H 0.031085 0.007450 0.114718 -0.010344 0.080688 0.015595 21 H -0.001705 0.010065 0.076218 -0.012393 -0.127655 0.014988 22 H 0.002869 -0.003037 0.017289 0.000949 -0.115797 0.007523 23 H -0.023834 0.000486 -0.031345 0.004658 0.120017 -0.009087 24 H 0.011962 0.005499 0.017255 0.024651 -0.029484 0.068175 25 H -0.003948 -0.000709 -0.000061 -0.028494 0.004848 0.026026 26 H -0.003941 0.056498 0.008859 -0.096319 0.005423 -0.030657 27 H 0.014274 -0.091692 -0.014474 0.040315 -0.013543 0.022398 28 H -0.000424 0.002271 0.001864 0.019282 0.008844 -0.104311 29 H 0.003054 -0.010355 -0.006796 0.020281 0.008309 -0.090838 30 H 0.010928 -0.018238 -0.034790 0.142948 0.050859 0.101181 7 8 9 10 11 12 1 C 0.891542 -0.420001 -0.252188 -0.109250 0.014656 0.157696 2 C -0.441870 0.076245 0.088828 0.090703 -0.079569 -0.507997 3 C -1.739279 0.173320 1.059780 0.274400 -0.022872 -0.305212 4 C 0.059511 0.127692 -0.233436 -0.935767 -0.196743 1.520607 5 C -1.292885 0.752091 -2.575180 -0.083354 -0.026342 0.518296 6 C 0.487734 -0.293884 0.481067 -0.544521 0.416015 -2.210434 7 C 8.040944 -0.532493 0.336256 -0.203262 0.139915 -0.138022 8 C -0.532493 5.974819 -0.263891 0.058032 -0.113540 0.154622 9 C 0.336256 -0.263891 7.134250 -0.002790 0.064306 -0.342610 10 C -0.203262 0.058032 -0.002790 7.695127 -0.380978 -0.027082 11 C 0.139915 -0.113540 0.064306 -0.380978 5.827569 -0.139156 12 C -0.138022 0.154622 -0.342610 -0.027082 -0.139156 6.957567 13 F 0.036379 -0.006954 0.025264 -0.002231 0.002721 -0.010158 14 F 0.015119 -0.001859 -0.006479 0.020039 -0.001748 0.020291 15 F 0.016742 -0.003151 -0.001126 -0.009797 0.009395 0.006082 16 F 0.025497 0.001099 0.014316 -0.004537 0.003554 -0.005985 17 H -0.156990 0.508742 -0.128596 0.000365 -0.000099 -0.001157 18 H 0.250893 -0.016543 -0.024100 -0.010820 0.011063 -0.002975 19 H 0.474455 -0.024687 0.037963 -0.000201 0.000206 0.000094 20 H -0.003521 -0.007289 0.053760 -0.001589 -0.003155 0.005707 21 H -0.027206 0.004721 0.380197 -0.000217 -0.006801 -0.013413 22 H 0.056619 -0.077058 0.446732 0.001786 0.000105 -0.002897 23 H -0.076196 0.459940 -0.120235 -0.001925 0.001527 0.003267 24 H 0.000703 -0.011433 0.005830 -0.142264 0.495283 -0.119298 25 H -0.003166 0.004142 -0.003442 0.017839 0.342583 -0.020821 26 H -0.005895 0.001361 -0.003022 0.383699 -0.011830 0.004228 27 H 0.009705 -0.003318 0.003293 0.377393 -0.039793 0.024185 28 H 0.001366 -0.001637 -0.003495 0.011502 -0.017760 0.399637 29 H -0.001618 0.006436 -0.019755 0.054342 -0.081518 0.429370 30 H -0.005192 0.001635 0.005117 -0.008126 -0.014186 0.047706 13 14 15 16 17 18 1 C 0.272225 0.011955 -0.005246 0.332549 -0.019506 -0.062027 2 C 0.004529 0.250236 0.252880 -0.071018 0.001666 0.026857 3 C -0.164297 -0.049812 -0.045460 -0.262427 0.049406 0.105452 4 C -0.050789 -0.147263 -0.191443 -0.004090 -0.003406 -0.023666 5 C -0.064353 -0.003811 0.002516 -0.023152 0.076481 0.076092 6 C 0.024755 -0.039063 0.015250 0.038463 0.003245 -0.016308 7 C 0.036379 0.015119 0.016742 0.025497 -0.156990 0.250893 8 C -0.006954 -0.001859 -0.003151 0.001099 0.508742 -0.016543 9 C 0.025264 -0.006479 -0.001126 0.014316 -0.128596 -0.024100 10 C -0.002231 0.020039 -0.009797 -0.004537 0.000365 -0.010820 11 C 0.002721 -0.001748 0.009395 0.003554 -0.000099 0.011063 12 C -0.010158 0.020291 0.006082 -0.005985 -0.001157 -0.002975 13 F 9.241676 -0.008043 0.001784 -0.059835 0.000000 -0.000217 14 F -0.008043 9.239861 -0.060138 0.002362 0.000000 0.000094 15 F 0.001784 -0.060138 9.256980 0.008636 0.000000 0.000132 16 F -0.059835 0.002362 0.008636 9.254029 -0.000238 -0.002240 17 H 0.000000 0.000000 0.000000 -0.000238 0.553913 0.004290 18 H -0.000217 0.000094 0.000132 -0.002240 0.004290 0.567663 19 H 0.000085 -0.000014 0.000004 0.006155 -0.007820 -0.032208 20 H 0.005629 -0.000810 -0.000013 -0.000283 -0.000170 -0.000127 21 H -0.000007 -0.000004 -0.000003 -0.000017 0.004235 0.001236 22 H -0.000055 0.000000 0.000000 0.000041 -0.008801 -0.000249 23 H 0.000011 0.000000 0.000000 0.000002 -0.029201 -0.005508 24 H -0.000003 -0.000023 -0.000015 0.000000 0.000037 0.001161 25 H 0.000000 0.000012 0.000000 -0.000001 0.000000 0.000018 26 H -0.000011 -0.000446 0.003025 -0.000010 0.000000 0.000158 27 H 0.000024 0.000318 -0.000442 0.000017 0.000000 -0.000463 28 H 0.000001 -0.000089 0.000049 0.000001 0.000000 0.000004 29 H 0.000002 -0.000004 0.000010 -0.000001 -0.000001 -0.000027 30 H -0.000691 0.005973 -0.000406 -0.000033 0.000000 0.000033 19 20 21 22 23 24 1 C -0.034028 0.031085 -0.001705 0.002869 -0.023834 0.011962 2 C -0.003452 0.007450 0.010065 -0.003037 0.000486 0.005499 3 C -0.097602 0.114718 0.076218 0.017289 -0.031345 0.017255 4 C 0.006183 -0.010344 -0.012393 0.000949 0.004658 0.024651 5 C -0.031299 0.080688 -0.127655 -0.115797 0.120017 -0.029484 6 C 0.000111 0.015595 0.014988 0.007523 -0.009087 0.068175 7 C 0.474455 -0.003521 -0.027206 0.056619 -0.076196 0.000703 8 C -0.024687 -0.007289 0.004721 -0.077058 0.459940 -0.011433 9 C 0.037963 0.053760 0.380197 0.446732 -0.120235 0.005830 10 C -0.000201 -0.001589 -0.000217 0.001786 -0.001925 -0.142264 11 C 0.000206 -0.003155 -0.006801 0.000105 0.001527 0.495283 12 C 0.000094 0.005707 -0.013413 -0.002897 0.003267 -0.119298 13 F 0.000085 0.005629 -0.000007 -0.000055 0.000011 -0.000003 14 F -0.000014 -0.000810 -0.000004 0.000000 0.000000 -0.000023 15 F 0.000004 -0.000013 -0.000003 0.000000 0.000000 -0.000015 16 F 0.006155 -0.000283 -0.000017 0.000041 0.000002 0.000000 17 H -0.007820 -0.000170 0.004235 -0.008801 -0.029201 0.000037 18 H -0.032208 -0.000127 0.001236 -0.000249 -0.005508 0.001161 19 H 0.546307 -0.000165 -0.000204 -0.000053 0.001544 -0.000010 20 H -0.000165 0.579101 0.002221 -0.004094 -0.000104 0.000001 21 H -0.000204 0.002221 0.596604 -0.035653 -0.005730 0.000923 22 H -0.000053 -0.004094 -0.035653 0.561985 0.002162 -0.000002 23 H 0.001544 -0.000104 -0.005730 0.002162 0.570356 0.000217 24 H -0.000010 0.000001 0.000923 -0.000002 0.000217 0.559875 25 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 -0.029373 26 H -0.000001 -0.000002 0.000003 0.000000 0.000000 0.004188 27 H 0.000031 0.000010 0.000004 0.000000 -0.000008 -0.007713 28 H 0.000000 -0.000064 -0.000182 0.000000 -0.000001 0.004214 29 H 0.000000 0.000417 0.009466 -0.000183 0.000002 -0.007093 30 H 0.000000 -0.006462 0.000363 -0.000076 0.000002 -0.000071 25 26 27 28 29 30 1 C -0.003948 -0.003941 0.014274 -0.000424 0.003054 0.010928 2 C -0.000709 0.056498 -0.091692 0.002271 -0.010355 -0.018238 3 C -0.000061 0.008859 -0.014474 0.001864 -0.006796 -0.034790 4 C -0.028494 -0.096319 0.040315 0.019282 0.020281 0.142948 5 C 0.004848 0.005423 -0.013543 0.008844 0.008309 0.050859 6 C 0.026026 -0.030657 0.022398 -0.104311 -0.090838 0.101181 7 C -0.003166 -0.005895 0.009705 0.001366 -0.001618 -0.005192 8 C 0.004142 0.001361 -0.003318 -0.001637 0.006436 0.001635 9 C -0.003442 -0.003022 0.003293 -0.003495 -0.019755 0.005117 10 C 0.017839 0.383699 0.377393 0.011502 0.054342 -0.008126 11 C 0.342583 -0.011830 -0.039793 -0.017760 -0.081518 -0.014186 12 C -0.020821 0.004228 0.024185 0.399637 0.429370 0.047706 13 F 0.000000 -0.000011 0.000024 0.000001 0.000002 -0.000691 14 F 0.000012 -0.000446 0.000318 -0.000089 -0.000004 0.005973 15 F 0.000000 0.003025 -0.000442 0.000049 0.000010 -0.000406 16 F -0.000001 -0.000010 0.000017 0.000001 -0.000001 -0.000033 17 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 18 H 0.000018 0.000158 -0.000463 0.000004 -0.000027 0.000033 19 H 0.000000 -0.000001 0.000031 0.000000 0.000000 0.000000 20 H 0.000000 -0.000002 0.000010 -0.000064 0.000417 -0.006462 21 H -0.000001 0.000003 0.000004 -0.000182 0.009466 0.000363 22 H 0.000000 0.000000 0.000000 0.000000 -0.000183 -0.000076 23 H -0.000001 0.000000 -0.000008 -0.000001 0.000002 0.000002 24 H -0.029373 0.004188 -0.007713 0.004214 -0.007093 -0.000071 25 H 0.562323 -0.006324 0.001696 -0.005899 0.001497 -0.000129 26 H -0.006324 0.558476 -0.029616 0.001631 -0.000241 -0.000219 27 H 0.001696 -0.029616 0.550069 -0.000225 -0.000073 -0.000122 28 H -0.005899 0.001631 -0.000225 0.561699 -0.034029 -0.002449 29 H 0.001497 -0.000241 -0.000073 -0.034029 0.586779 0.000164 30 H -0.000129 -0.000219 -0.000122 -0.002449 0.000164 0.584839 Mulliken atomic charges: 1 1 C 0.601683 2 C 0.416357 3 C 0.162612 4 C 0.307823 5 C -0.403776 6 C -0.132647 7 C -0.215784 8 C -0.527160 9 C -0.156611 10 C -0.516514 11 C -0.192810 12 C -0.402138 13 F -0.247440 14 F -0.246656 15 F -0.256243 16 F -0.252856 17 H 0.153607 18 H 0.152335 19 H 0.158605 20 H 0.141812 21 H 0.129946 22 H 0.149894 23 H 0.138986 24 H 0.146806 25 H 0.141387 26 H 0.160986 27 H 0.157751 28 H 0.158200 29 H 0.132403 30 H 0.139441 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.601683 2 C 0.416357 3 C 0.162612 4 C 0.307823 5 C -0.261964 6 C 0.006794 7 C 0.095155 8 C -0.234567 9 C 0.123229 10 C -0.197777 11 C 0.095383 12 C -0.111535 13 F -0.247440 14 F -0.246656 15 F -0.256243 16 F -0.252856 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3113.4563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5284 Y= 0.8871 Z= -0.0347 Tot= 4.6146 Quadrupole moment (field-independent basis, Debye-Ang): XX= -99.0165 YY= -91.3417 ZZ= -92.5764 XY= 0.9705 XZ= -0.2450 YZ= -0.0536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7050 YY= 2.9699 ZZ= 1.7351 XY= 0.9705 XZ= -0.2450 YZ= -0.0536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7075 YYY= -1.1170 ZZZ= 4.5845 XYY= 7.4317 XXY= -3.6500 XXZ= 0.9818 XZZ= 11.0339 YZZ= -2.2212 YYZ= -3.0278 XYZ= 0.3930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1760.3330 YYYY= -1518.4299 ZZZZ= -598.4398 XXXY= -11.8083 XXXZ= 2.5079 YYYX= -7.1487 YYYZ= -2.1808 ZZZX= 0.6049 ZZZY= -0.6267 XXYY= -552.6633 XXZZ= -402.5792 YYZZ= -361.5921 XXYZ= -2.3710 YYXZ= 0.7828 ZZXY= -1.0404 N-N= 1.240408141797D+03 E-N=-4.508664347411D+03 KE= 8.575095689583D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,2,B3,1,A2,3,D1,0 C,3,B4,1,A3,2,D2,0 C,5,B5,3,A4,1,D3,0 C,3,B6,1,A5,2,D4,0 C,7,B7,3,A6,1,D5,0 C,5,B8,3,A7,1,D6,0 C,4,B9,2,A8,1,D7,0 C,10,B10,4,A9,2,D8,0 C,6,B11,4,A10,2,D9,0 F,1,B12,3,A11,5,D10,0 F,2,B13,1,A12,3,D11,0 F,2,B14,1,A13,3,D12,0 F,1,B15,3,A14,5,D13,0 H,8,B16,7,A15,3,D14,0 H,7,B17,3,A16,1,D15,0 H,7,B18,3,A17,1,D16,0 H,5,B19,3,A18,1,D17,0 H,9,B20,5,A19,3,D18,0 H,9,B21,5,A20,3,D19,0 H,8,B22,7,A21,3,D20,0 H,11,B23,10,A22,4,D21,0 H,11,B24,10,A23,4,D22,0 H,10,B25,4,A24,2,D23,0 H,10,B26,4,A25,2,D24,0 H,12,B27,6,A26,4,D25,0 H,12,B28,6,A27,4,D26,0 H,6,B29,4,A28,2,D27,0 Variables: B1=2.42088178 B2=1.37543655 B3=1.37490347 B4=1.40660444 B5=2.27641937 B6=1.51722815 B7=1.54755658 B8=1.52162055 B9=1.52064577 B10=1.54849677 B11=1.51575694 B12=1.3429243 B13=1.34391502 B14=1.34529048 B15=1.34494471 B16=1.09537008 B17=1.09790428 B18=1.09394433 B19=1.08433621 B20=1.09623131 B21=1.09652042 B22=1.09427126 B23=1.09567685 B24=1.09369962 B25=1.09907797 B26=1.09418235 B27=1.10043578 B28=1.09539937 B29=1.08486257 A1=101.3572684 A2=100.79573914 A3=124.5389809 A4=103.6546373 A5=123.59261392 A6=102.22979567 A7=109.22759803 A8=123.65900085 A9=103.65664731 A10=108.32178924 A11=121.75562504 A12=91.62601556 A13=104.38103594 A14=121.3517699 A15=109.15839144 A16=111.07142123 A17=112.40118541 A18=121.0427881 A19=112.33758946 A20=110.95812166 A21=112.53589626 A22=109.83450015 A23=112.49386316 A24=108.62892398 A25=113.76647667 A26=109.31531251 A27=113.99867051 A28=121.05072701 D1=-0.23090551 D2=-64.36167882 D3=65.53996623 D4=100.18959639 D5=166.14989989 D6=-176.61334256 D7=-103.91080245 D8=164.43615219 D9=176.91602991 D10=35.22313988 D11=122.72091346 D12=-126.75336578 D13=-177.9854579 D14=-91.12395136 D15=-74.98217007 D16=44.67092744 D17=-30.27434545 D18=-120.37728942 D19=121.46036905 D20=149.93771941 D21=-96.30396582 D22=144.34782047 D23=-77.31593919 D24=40.93426535 D25=-91.88466038 D26=149.56283747 D27=31.4546583 1\1\GINC-SMB03\FTS\RB3LYP\6-31+G(d,p)\C12H14F4\SMB\18-Aug-2004\0\\# B3 LYP/6-31+G(D,P) GUESS=READ OPT=(TS,READFC)\\Houk 6m TS\\0,1\C,-1.39581 26451,0.0164365043,-1.1702203368\C,-1.4035288358,0.0463360409,1.250464 4975\C,-0.0464699897,0.0199151892,-1.4368436498\C,-0.0537878935,0.0509 087272,1.5122621968\C,0.8278129363,1.0730072138,-1.1125557874\C,0.8190 271207,1.0971368302,1.1637187348\C,0.7399793491,-1.2246871734,-1.80350 92233\C,2.0643776769,-0.6296633388,-2.3390902714\C,2.2187787173,0.7492 302816,-1.6376384474\C,0.7168732138,-1.1711500281,1.986622187\C,2.1973 456499,-0.7852082842,1.7476816152\C,2.200383212,0.760220371,1.68894416 75\F,-2.1316829111,1.138005622,-1.2336500853\F,-2.1354700374,1.1732303 135,1.2723496987\F,-2.1790970751,-0.9974873203,1.5950412895\F,-2.16621 39799,-1.0435855472,-1.473059071\H,1.9801513146,-0.4811388359,-3.42107 08676\H,0.9129585117,-1.8562081792,-0.9222299071\H,0.2203686945,-1.844 1437738,-2.540389456\H,0.4802229846,2.0997321168,-1.0842325101\H,2.967 5974319,0.7112387706,-0.8379195882\H,2.5651069114,1.5225516763,-2.3336 182076\H,2.9201985286,-1.2897556055,-2.1679807583\H,2.5367490374,-1.18 98663321,0.7876998596\H,2.8629319773,-1.1815423041,2.5197522423\H,0.51 41922864,-1.3205578565,3.0564680293\H,0.4248401562,-2.0987145615,1.485 0489219\H,2.3225055231,1.1906619598,2.6943123018\H,3.0183208992,1.1653 70591,1.0833609653\H,0.4761607024,2.1260107179,1.1356483927\\Version=x 86-Linux-G03RevB.03\State=1-A\HF=-865.0117749\RMSD=3.420e-09\RMSF=2.41 9e-05\Dipole=1.8148306,-0.0365944,0.0350786\PG=C01 [X(C12H14F4)]\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 5 hours 35 minutes 36.6 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Wed Aug 18 13:59:51 2004.